Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /Users/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-1-24-4-54-170730.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 170730 ########################
#
# NWChemJobId: 63cf079c6335fd58a11d30f2
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Jan 23 14:17:40 2023
# - adding tag osmiles:Cl[CH]S:osmiles to input deck.
#
# - pubchem_synonyms = ['Chloromethanethiol', 'thiomethyl chloride']
#
# - queue_number = 170730
# - mformula = C1Cl1H2S1
# - name = Cl[CH]S
# - smiles = Cl[CH]S
# - csmiles = S[CH]Cl
# - InChI = InChI=1S/CH2ClS/c2-1-3/h1,3H
# - InChIKey = VBSXSWGJNUHQRL-UHFFFAOYSA-N
# - pubchem_cid = 11094175
# - pubchem_smiles = C(S)Cl
# - pubchem_iupac = chloromethanethiol
# - pubchem_synonym0 = Chloromethanethiol
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = -1
# - 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
#
#
#
#
# S H
#
#
# _ __ __
# _/ \_ _/
# _/ \__ _/
# _/ \_ __/
# __/ \_ _/
# \__ _/
# \_ . _/
# H \_/
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
#
#
#
#
#
# Cl
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1"
#machinejob:Shirky
#vtag= osmiles:Cl[CH]S:osmiles
echo
start dft-pbe-170730
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
Cl 1.08973 0.16639 -0.04166
C 2.70609 -0.38157 -0.00377
H 3.09545 -0.55794 0.99025
S 3.60425 -0.62128 -1.43684
H 2.65877 -0.23941 -2.30865
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 xpbe96 cpbe96
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 1.750000 2.096000 1.172000 2.023000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe-170730.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 homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe-170730.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
22
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 170730 ########################
================================================================================
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 = Tue Jan 24 04:54:14 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-2023-1-24-4-54-170730.nw
prefix = dft-pbe-170730.
data base = /Users/bylaska/Projects/Work/RUNARROWS0/dft-pbe-170730.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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
---------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
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 Cl 17.0000 -1.30500585 0.41513683 0.56903951
2 C 6.0000 0.31135415 -0.13282317 0.60692951
3 H 1.0000 0.70071415 -0.30919317 1.60094951
4 S 16.0000 1.20951415 -0.37253317 -0.82614049
5 H 1.0000 0.26403415 0.00933683 -1.69795049
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 130.8503088614
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 1.70714
2 Stretch 2 3 1.08203
3 Stretch 2 4 1.70817
4 Stretch 4 5 1.34157
5 Bend 1 2 3 114.41974
6 Bend 1 2 4 121.61888
7 Bend 2 4 5 97.74006
8 Bend 3 2 4 123.96137
9 Torsion 1 2 4 5 0.95860
10 Torsion 3 2 4 5 -179.07171
XYZ format geometry
-------------------
5
geometry
Cl -1.30500585 0.41513683 0.56903951
C 0.31135415 -0.13282317 0.60692951
H 0.70071415 -0.30919317 1.60094951
S 1.20951415 -0.37253317 -0.82614049
H 0.26403415 0.00933683 -1.69795049
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 Cl | 3.22602 | 1.70714
3 H | 2 C | 2.04474 | 1.08203
4 S | 2 C | 3.22797 | 1.70817
5 H | 4 S | 2.53520 | 1.34157
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 Cl | 2 C | 3 H | 114.42
1 Cl | 2 C | 4 S | 121.62
3 H | 2 C | 4 S | 123.96
2 C | 4 S | 5 H | 97.74
------------------------------------------------------------------------------
number of included internuclear angles: 4
==============================================================================
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
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.30500585 0.41513683 0.56903951
2 C 6.0000 0.31135415 -0.13282317 0.60692951
3 H 1.0000 0.70071415 -0.30919317 1.60094951
4 S 16.0000 1.20951415 -0.37253317 -0.82614049
5 H 1.0000 0.26403415 0.00933683 -1.69795049
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 130.8503088614
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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: -895.62705295
Renormalizing density from 41.00 to 42
Non-variational initial energy
------------------------------
Total energy = -909.973168
1-e energy = -1532.720569
2-e energy = 491.897092
HOMO = 0.172495
LUMO = 0.185914
WARNING: movecs_in_org=atomic not equal to movecs_in=/Users/bylaska/Projects/Work/RUNARROWS0/dft-pbe-170730.movecs
Time after variat. SCF: 0.4
Time prior to 1st pass: 0.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -896.5706956506 -1.03D+03 2.06D+00 6.33D+00 1.0
d= 0,ls=0.0,diis 2 -895.7074528920 8.63D-01 1.95D-02 1.26D+01 1.7
d= 0,ls=0.0,diis 3 -897.1536017605 -1.45D+00 1.14D-02 8.10D-01 2.3
d= 0,ls=0.0,diis 4 -897.2228865763 -6.93D-02 5.87D-02 3.04D-01 2.9
d= 0,ls=0.5,diis 5 -897.2545003463 -3.16D-02 1.97D-03 3.20D-02 3.6
Resetting Diis
d= 0,ls=0.5,diis 6 -897.2577027258 -3.20D-03 1.97D-03 1.12D-02 4.2
d= 0,ls=0.5,diis 7 -897.2590751129 -1.37D-03 3.48D-03 3.60D-03 4.9
d= 0,ls=0.5,diis 8 -897.2596137323 -5.39D-04 1.70D-03 2.20D-03 5.5
d= 0,ls=0.5,diis 9 -897.2598636825 -2.50D-04 1.24D-03 6.87D-04 6.2
d= 0,ls=0.5,diis 10 -897.2599751909 -1.12D-04 1.08D-03 2.26D-04 6.9
d= 0,ls=0.5,diis 11 -897.2600313074 -5.61D-05 1.01D-03 6.94D-05 7.6
d= 0,ls=0.5,diis 12 -897.2600632822 -3.20D-05 9.96D-04 2.90D-05 8.3
d= 0,ls=0.5,diis 13 -897.2600853166 -2.20D-05 1.01D-03 2.54D-05 8.9
d= 0,ls=0.5,diis 14 -897.2601034110 -1.81D-05 1.04D-03 2.99D-05 9.7
d= 0,ls=0.5,diis 15 -897.2601189565 -1.55D-05 1.04D-03 3.74D-05 10.5
d= 0,ls=0.5,diis 16 -897.2601331598 -1.42D-05 1.04D-03 4.35D-05 11.2
d= 0,ls=0.5,diis 17 -897.2601466315 -1.35D-05 1.13D-03 4.74D-05 12.0
d= 0,ls=0.5,diis 18 -897.2601636181 -1.70D-05 1.09D-03 2.75D-05 12.8
d= 0,ls=0.5,diis 19 -897.2601751199 -1.15D-05 1.04D-03 3.53D-05 13.6
d= 0,ls=0.5,diis 20 -897.2601849029 -9.78D-06 1.03D-03 4.75D-05 14.3
d= 0,ls=0.5,diis 21 -897.2601945272 -9.62D-06 9.54D-04 5.73D-05 15.0
d= 0,ls=0.5,diis 22 -897.2602059061 -1.14D-05 9.62D-04 5.25D-05 15.8
d= 0,ls=0.5,diis 23 -897.2602162083 -1.03D-05 9.95D-04 5.08D-05 16.5
d= 0,ls=0.5,diis 24 -897.2602250559 -8.85D-06 9.13D-04 5.67D-05 17.2
d= 0,ls=0.5,diis 25 -897.2602344377 -9.38D-06 8.15D-04 5.55D-05 17.9
d= 0,ls=0.5,diis 26 -897.2602438138 -9.38D-06 8.20D-04 5.16D-05 18.7
d= 0,ls=0.5,diis 27 -897.2602515458 -7.73D-06 8.40D-04 5.51D-05 19.4
d= 0,ls=0.5,diis 28 -897.2602611357 -9.59D-06 9.23D-04 4.66D-05 20.1
d= 0,ls=0.5,diis 29 -897.2602659341 -4.80D-06 7.57D-04 6.78D-05 20.8
d= 0,ls=0.5,diis 30 -897.2602751309 -9.20D-06 8.51D-04 5.51D-05 21.5
d= 0,ls=0.5,diis 31 -897.2602786136 -3.48D-06 7.96D-04 7.89D-05 22.3
d= 0,ls=0.5,diis 32 -897.2602835767 -4.96D-06 6.96D-04 8.98D-05 23.0
d= 0,ls=0.5,diis 33 -897.2602887620 -5.19D-06 6.55D-04 9.62D-05 23.8
d= 0,ls=0.5,diis 34 -897.2602940667 -5.30D-06 4.77D-04 1.01D-04 24.6
d= 0,ls=0.5,diis 35 -897.2603107624 -1.67D-05 5.35D-04 3.53D-05 25.3
d= 0,ls=0.5,diis 36 -897.2603183813 -7.62D-06 6.22D-04 2.59D-05 26.0
d= 0,ls=0.5,diis 37 -897.2603220545 -3.67D-06 6.35D-04 3.93D-05 26.7
d= 0,ls=0.5,diis 38 -897.2603246026 -2.55D-06 6.58D-04 5.68D-05 27.4
d= 0,ls=0.5,diis 39 -897.2603269815 -2.38D-06 4.48D-04 7.35D-05 28.2
d= 0,ls=0.5,diis 40 -897.2603374112 -1.04D-05 5.84D-04 3.51D-05 28.9
d= 0,ls=0.5,diis 41 -897.2603400480 -2.64D-06 5.54D-04 4.99D-05 29.6
d= 0,ls=0.5,diis 42 -897.2603430870 -3.04D-06 5.12D-04 6.02D-05 30.4
d= 0,ls=0.5,diis 43 -897.2603477922 -4.71D-06 4.87D-04 5.68D-05 31.1
d= 0,ls=0.5,diis 44 -897.2603534912 -5.70D-06 4.75D-04 4.81D-05 31.8
d= 0,ls=0.5,diis 45 -897.2603586583 -5.17D-06 4.80D-04 4.09D-05 32.6
d= 0,ls=0.5,diis 46 -897.2603631980 -4.54D-06 4.99D-04 3.69D-05 33.4
d= 0,ls=0.5,diis 47 -897.2603658320 -2.63D-06 4.27D-04 4.49D-05 34.1
d= 0,ls=0.5,diis 48 -897.2603702317 -4.40D-06 4.60D-04 3.89D-05 34.9
d= 0,ls=0.5,diis 49 -897.2603728535 -2.62D-06 5.02D-04 4.51D-05 35.6
d= 0,ls=0.5,diis 50 -897.2603749605 -2.11D-06 4.66D-04 5.48D-05 36.3
d= 0,ls=0.5,diis 51 -897.2603776075 -2.65D-06 4.80D-04 5.79D-05 37.0
d= 0,ls=0.5,diis 52 -897.2603797549 -2.15D-06 3.33D-04 6.35D-05 37.7
d= 0,ls=0.5,diis 53 -897.2603870509 -7.30D-06 3.09D-04 3.44D-05 38.5
d= 0,ls=0.5,diis 54 -897.2603918772 -4.83D-06 2.26D-04 2.21D-05 39.2
d= 0,ls=0.5,diis 55 -897.2603966929 -4.82D-06 2.42D-04 8.19D-06 39.9
d= 0,ls=0.5,diis 56 -897.2603998460 -3.15D-06 2.76D-04 4.74D-06 40.6
d= 0,ls=0.5,diis 57 -897.2604021567 -2.31D-06 3.04D-04 5.64D-06 41.4
d= 0,ls=0.5,diis 58 -897.2604040705 -1.91D-06 3.51D-04 8.46D-06 42.1
d= 0,ls=0.5,diis 59 -897.2604053120 -1.24D-06 2.36D-04 1.55D-05 42.9
d= 0,ls=0.5,diis 60 -897.2604085975 -3.29D-06 2.92D-04 6.54D-06 43.6
d= 0,ls=0.5,diis 61 -897.2604103612 -1.76D-06 2.85D-04 8.33D-06 44.3
d= 0,ls=0.5,diis 62 -897.2604120739 -1.71D-06 2.62D-04 9.59D-06 45.1
d= 0,ls=0.5,diis 63 -897.2604140746 -2.00D-06 2.57D-04 8.33D-06 45.8
d= 0,ls=0.5,diis 64 -897.2604160995 -2.02D-06 2.63D-04 6.66D-06 46.5
d= 0,ls=0.5,diis 65 -897.2604177801 -1.68D-06 2.48D-04 6.81D-06 47.2
d= 0,ls=0.5,diis 66 -897.2604197125 -1.93D-06 2.91D-04 5.13D-06 48.0
d= 0,ls=0.5,diis 67 -897.2604209405 -1.23D-06 3.15D-04 8.44D-06 48.7
d= 0,ls=0.5,diis 68 -897.2604218376 -8.97D-07 3.09D-04 1.36D-05 49.4
d= 0,ls=0.5,diis 69 -897.2604229144 -1.08D-06 1.72D-04 1.67D-05 50.1
d= 0,ls=0.5,diis 70 -897.2604259090 -2.99D-06 2.24D-04 5.10D-06 50.8
d= 0,ls=0.5,diis 71 -897.2604275462 -1.64D-06 2.56D-04 3.47D-06 51.6
d= 0,ls=0.5,diis 72 -897.2604287145 -1.17D-06 2.06D-04 5.14D-06 52.3
d= 0,ls=0.5,diis 73 -897.2604302442 -1.53D-06 2.56D-04 3.38D-06 53.1
d= 0,ls=0.5,diis 74 -897.2604313047 -1.06D-06 2.62D-04 5.32D-06 53.8
d= 0,ls=0.5,diis 75 -897.2604323267 -1.02D-06 2.01D-04 6.88D-06 54.6
d= 0,ls=0.5,diis 76 -897.2604338038 -1.48D-06 2.27D-04 4.56D-06 55.3
d= 0,ls=0.5,diis 77 -897.2604348940 -1.09D-06 2.19D-04 5.06D-06 56.1
d= 0,ls=0.5,diis 78 -897.2604359649 -1.07D-06 2.16D-04 5.20D-06 56.8
d= 0,ls=0.5,diis 79 -897.2604369616 -9.97D-07 1.41D-04 5.61D-06 57.5
d= 0,ls=0.5,diis 80 -897.2604384411 -1.48D-06 2.10D-04 1.88D-06 58.2
d= 0,ls=0.5,diis 81 -897.2604394128 -9.72D-07 2.28D-04 2.13D-06 58.9
d= 0,ls=0.5,diis 82 -897.2604401283 -7.15D-07 1.64D-04 4.23D-06 59.6
d= 0,ls=0.5,diis 83 -897.2604411994 -1.07D-06 1.88D-04 2.69D-06 60.4
d= 0,ls=0.5,diis 84 -897.2604420009 -8.01D-07 1.86D-04 3.31D-06 61.1
d= 0,ls=0.5,diis 85 -897.2604427713 -7.70D-07 1.72D-04 3.75D-06 61.8
d= 0,ls=0.5,diis 86 -897.2604436645 -8.93D-07 2.00D-04 3.07D-06 62.6
d= 0,ls=0.5,diis 87 -897.2604443359 -6.71D-07 1.77D-04 4.05D-06 63.4
d= 0,ls=0.5,diis 88 -897.2604451507 -8.15D-07 1.40D-04 3.60D-06 64.1
d= 0,ls=0.5,diis 89 -897.2604460767 -9.26D-07 1.07D-04 2.01D-06 64.9
d= 0,ls=0.5,diis 90 -897.2604468994 -8.23D-07 1.46D-04 7.89D-07 65.6
d= 0,ls=0.5,diis 91 -897.2604475405 -6.41D-07 1.42D-04 9.49D-07 66.3
d= 0,ls=0.5,diis 92 -897.2604481315 -5.91D-07 1.40D-04 1.24D-06 67.1
d= 0,ls=0.5,diis 93 -897.2604487096 -5.78D-07 1.44D-04 1.34D-06 67.8
d= 0,ls=0.5,diis 94 -897.2604492816 -5.72D-07 1.32D-04 1.39D-06 68.5
d= 0,ls=0.5,diis 95 -897.2604498380 -5.56D-07 1.33D-04 1.29D-06 69.2
d= 0,ls=0.5,diis 96 -897.2604503896 -5.52D-07 1.56D-04 1.13D-06 70.0
d= 0,ls=0.5,diis 97 -897.2604508246 -4.35D-07 1.41D-04 1.92D-06 70.7
d= 0,ls=0.5,diis 98 -897.2604513344 -5.10D-07 1.04D-04 1.91D-06 71.4
d= 0,ls=0.5,diis 99 -897.2604519358 -6.01D-07 8.78D-05 8.45D-07 72.2
d= 0,ls=0.5,diis 100 -897.2604524212 -4.85D-07 1.17D-04 4.57D-07 72.9
d= 0,ls=0.5,diis 101 -897.2604528582 -4.37D-07 1.48D-04 5.25D-07 73.7
d= 0,ls=0.5,diis 102 -897.2604532359 -3.78D-07 1.12D-04 1.30D-06 74.5
d= 0,ls=0.5,diis 103 -897.2604536851 -4.49D-07 1.17D-04 8.54D-07 75.2
d= 0,ls=0.5,diis 104 -897.2604541027 -4.18D-07 1.21D-04 7.41D-07 76.0
d= 0,ls=0.5,diis 105 -897.2604544823 -3.80D-07 1.12D-04 8.35D-07 76.7
d= 0,ls=0.5,diis 106 -897.2604548763 -3.94D-07 1.56D-04 6.79D-07 77.4
d= 0,ls=0.5,diis 107 -897.2604551523 -2.76D-07 9.88D-05 1.73D-06 78.1
d= 0,ls=0.5,diis 108 -897.2604555882 -4.36D-07 9.06D-05 9.52D-07 78.8
d= 0,ls=0.5,diis 109 -897.2604559712 -3.83D-07 1.00D-04 5.62D-07 79.6
d= 0,ls=0.5,diis 110 -897.2604563093 -3.38D-07 9.55D-05 4.98D-07 80.3
d= 0,ls=0.5,diis 111 -897.2604566311 -3.22D-07 1.29D-04 4.19D-07 81.1
d= 0,ls=0.5,diis 112 -897.2604569056 -2.75D-07 9.72D-05 9.61D-07 81.8
d= 0,ls=0.5,diis 113 -897.2604572225 -3.17D-07 9.31D-05 6.87D-07 82.6
d= 0,ls=0.5,diis 114 -897.2604575304 -3.08D-07 9.91D-05 4.79D-07 83.3
d= 0,ls=0.5,diis 115 -897.2604578002 -2.70D-07 9.17D-05 5.63D-07 84.0
d= 0,ls=0.5,diis 116 -897.2604580705 -2.70D-07 1.08D-04 5.28D-07 84.8
d= 0,ls=0.5,diis 117 -897.2604583086 -2.38D-07 8.89D-05 8.11D-07 85.5
d= 0,ls=0.5,diis 118 -897.2604585699 -2.61D-07 7.64D-05 7.02D-07 86.3
d= 0,ls=0.5,diis 119 -897.2604588456 -2.76D-07 7.98D-05 3.59D-07 87.0
d= 0,ls=0.5,diis 120 -897.2604590805 -2.35D-07 9.33D-05 2.90D-07 87.8
d= 0,ls=0.5,diis 121 -897.2604592969 -2.16D-07 9.04D-05 4.27D-07 88.5
d= 0,ls=0.5,diis 122 -897.2604595058 -2.09D-07 7.91D-05 4.90D-07 89.3
d= 0,ls=0.5,diis 123 -897.2604597126 -2.07D-07 7.62D-05 4.71D-07 90.0
d= 0,ls=0.5,diis 124 -897.2604599275 -2.15D-07 8.82D-05 3.44D-07 90.7
d= 0,ls=0.5,diis 125 -897.2604601129 -1.85D-07 7.68D-05 4.81D-07 91.5
d= 0,ls=0.5,diis 126 -897.2604603088 -1.96D-07 7.95D-05 4.04D-07 92.2
d= 0,ls=0.5,diis 127 -897.2604604915 -1.83D-07 7.22D-05 4.07D-07 92.9
d= 0,ls=0.5,diis 128 -897.2604606695 -1.78D-07 6.05D-05 3.72D-07 93.7
d= 0,ls=0.5,diis 129 -897.2604608479 -1.78D-07 7.97D-05 1.90D-07 94.4
d= 0,ls=0.5,diis 130 -897.2604610068 -1.59D-07 8.27D-05 2.58D-07 95.1
d= 0,ls=0.5,diis 131 -897.2604611575 -1.51D-07 7.51D-05 3.79D-07 95.9
d= 0,ls=0.5,diis 132 -897.2604613045 -1.47D-07 5.54D-05 4.14D-07 96.6
d= 0,ls=0.5,diis 133 -897.2604614620 -1.58D-07 7.16D-05 2.34D-07 97.3
d= 0,ls=0.5,diis 134 -897.2604616055 -1.43D-07 7.56D-05 2.66D-07 98.1
d= 0,ls=0.5,diis 135 -897.2604617349 -1.29D-07 6.62D-05 3.58D-07 98.8
d= 0,ls=0.5,diis 136 -897.2604618728 -1.38D-07 6.41D-05 2.99D-07 99.5
d= 0,ls=0.5,diis 137 -897.2604620035 -1.31D-07 5.55D-05 2.59D-07 100.2
d= 0,ls=0.5,diis 138 -897.2604621307 -1.27D-07 5.87D-05 1.83D-07 100.9
d= 0,ls=0.5,diis 139 -897.2604622489 -1.18D-07 6.89D-05 1.56D-07 101.7
d= 0,ls=0.5,diis 140 -897.2604623584 -1.09D-07 6.73D-05 2.41D-07 102.4
d= 0,ls=0.5,diis 141 -897.2604624632 -1.05D-07 5.19D-05 3.19D-07 103.1
d= 0,ls=0.5,diis 142 -897.2604625756 -1.12D-07 4.98D-05 2.27D-07 103.9
d= 0,ls=0.5,diis 143 -897.2604626838 -1.08D-07 5.79D-05 1.62D-07 104.7
d= 0,ls=0.5,diis 144 -897.2604627830 -9.92D-08 6.03D-05 1.69D-07 105.4
d= 0,ls=0.5,diis 145 -897.2604628724 -8.94D-08 4.93D-05 2.27D-07 106.1
d= 0,ls=0.5,diis 146 -897.2604629686 -9.61D-08 5.35D-05 1.66D-07 106.9
d= 0,ls=0.5,diis 147 -897.2604630572 -8.86D-08 4.82D-05 1.64D-07 107.6
d= 0,ls=0.5,diis 148 -897.2604631445 -8.73D-08 5.43D-05 1.41D-07 108.4
d= 0,ls=0.5,diis 149 -897.2604632259 -8.14D-08 5.91D-05 1.60D-07 109.2
d= 0,ls=0.5,diis 150 -897.2604633019 -7.60D-08 4.75D-05 2.37D-07 109.9
d= 0,ls=0.5,diis 151 -897.2604633826 -8.07D-08 3.73D-05 1.91D-07 110.6
d= 0,ls=0.5,diis 152 -897.2604634615 -7.89D-08 3.94D-05 1.01D-07 111.3
d= 0,ls=0.5,diis 153 -897.2604635322 -7.06D-08 5.55D-05 7.60D-08 112.1
d= 0,ls=0.5,diis 154 -897.2604635996 -6.75D-08 4.14D-05 1.42D-07 112.9
d= 0,ls=0.5,diis 155 -897.2604636649 -6.52D-08 4.24D-05 1.15D-07 113.7
d= 0,ls=0.5,diis 156 -897.2604637288 -6.39D-08 4.47D-05 1.18D-07 114.4
d= 0,ls=0.5,diis 157 -897.2604637903 -6.15D-08 3.96D-05 1.30D-07 115.1
d= 0,ls=0.5,diis 158 -897.2604638503 -6.00D-08 4.54D-05 1.12D-07 115.9
d= 0,ls=0.5,diis 159 -897.2604639061 -5.58D-08 4.67D-05 1.40D-07 116.6
d= 0,ls=0.5,diis 160 -897.2604639595 -5.34D-08 3.18D-05 1.85D-07 117.4
d= 0,ls=0.5,diis 161 -897.2604640194 -6.00D-08 3.17D-05 7.96D-08 118.1
d= 0,ls=0.5,diis 162 -897.2604640699 -5.05D-08 3.87D-05 5.03D-08 118.9
d= 0,ls=0.5,diis 163 -897.2604641179 -4.80D-08 4.11D-05 5.93D-08 119.6
d= 0,ls=0.5,diis 164 -897.2604641635 -4.55D-08 4.02D-05 7.55D-08 120.4
d= 0,ls=0.5,diis 165 -897.2604642070 -4.36D-08 3.48D-05 9.89D-08 121.1
d= 0,ls=0.5,diis 166 -897.2604642532 -4.62D-08 4.34D-05 7.02D-08 121.8
d= 0,ls=0.5,diis 167 -897.2604642950 -4.17D-08 3.49D-05 1.05D-07 122.5
d= 0,ls=0.5,diis 168 -897.2604643377 -4.27D-08 4.04D-05 8.00D-08 123.2
d= 0,ls=0.5,diis 169 -897.2604643774 -3.97D-08 3.78D-05 9.53D-08 124.0
d= 0,ls=0.5,diis 170 -897.2604644163 -3.89D-08 2.12D-05 1.00D-07 124.7
d= 0,ls=0.5,diis 171 -897.2604644554 -3.91D-08 2.84D-05 3.97D-08 125.5
d= 0,ls=0.5,diis 172 -897.2604644900 -3.46D-08 3.17D-05 3.51D-08 126.2
d= 0,ls=0.5,diis 173 -897.2604645228 -3.28D-08 3.67D-05 4.27D-08 126.9
d= 0,ls=0.5,diis 174 -897.2604645546 -3.18D-08 2.94D-05 6.89D-08 127.7
d= 0,ls=0.5,diis 175 -897.2604645870 -3.24D-08 3.35D-05 5.60D-08 128.5
d= 0,ls=0.5,diis 176 -897.2604646183 -3.13D-08 3.05D-05 6.43D-08 129.2
d= 0,ls=0.5,diis 177 -897.2604646486 -3.03D-08 3.36D-05 5.19D-08 129.9
d= 0,ls=0.5,diis 178 -897.2604646764 -2.78D-08 3.25D-05 6.89D-08 130.7
d= 0,ls=0.5,diis 179 -897.2604647059 -2.95D-08 2.82D-05 6.33D-08 131.4
d= 0,ls=0.5,diis 180 -897.2604647336 -2.78D-08 1.81D-05 5.30D-08 132.1
d= 0,ls=0.5,diis 181 -897.2604647598 -2.61D-08 2.41D-05 2.51D-08 132.8
d= 0,ls=0.5,diis 182 -897.2604647836 -2.38D-08 2.85D-05 2.48D-08 133.6
d= 0,ls=0.5,diis 183 -897.2604648069 -2.33D-08 2.70D-05 3.57D-08 134.3
d= 0,ls=0.5,diis 184 -897.2604648293 -2.24D-08 2.78D-05 3.96D-08 135.0
d= 0,ls=0.5,diis 185 -897.2604648513 -2.20D-08 2.46D-05 4.45D-08 135.8
d= 0,ls=0.5,diis 186 -897.2604648736 -2.24D-08 2.99D-05 3.01D-08 136.5
d= 0,ls=0.5,diis 187 -897.2604648931 -1.95D-08 2.63D-05 4.82D-08 137.3
d= 0,ls=0.5,diis 188 -897.2604649145 -2.13D-08 2.50D-05 4.22D-08 138.0
d= 0,ls=0.5,diis 189 -897.2604649344 -2.00D-08 2.22D-05 3.69D-08 138.8
d= 0,ls=0.5,diis 190 -897.2604649546 -2.02D-08 1.66D-05 3.03D-08 139.5
d= 0,ls=0.5,diis 191 -897.2604649719 -1.72D-08 2.20D-05 1.77D-08 140.3
d= 0,ls=0.5,diis 192 -897.2604649890 -1.71D-08 2.42D-05 1.90D-08 141.0
d= 0,ls=0.5,diis 193 -897.2604650054 -1.64D-08 2.36D-05 2.68D-08 141.7
d= 0,ls=0.5,diis 194 -897.2604650212 -1.58D-08 2.00D-05 3.12D-08 142.5
d= 0,ls=0.5,diis 195 -897.2604650372 -1.60D-08 2.33D-05 2.15D-08 143.2
d= 0,ls=0.5,diis 196 -897.2604650518 -1.46D-08 2.09D-05 2.57D-08 144.0
d= 0,ls=0.5,diis 197 -897.2604650664 -1.46D-08 2.37D-05 2.43D-08 144.7
d= 0,ls=0.5,diis 198 -897.2604650807 -1.43D-08 1.85D-05 3.27D-08 145.4
d= 0,ls=0.5,diis 199 -897.2604650947 -1.39D-08 1.82D-05 2.07D-08 146.2
d= 0,ls=0.5,diis 200 -897.2604651078 -1.31D-08 1.62D-05 1.82D-08 146.9
d= 0,ls=0.5,diis 201 -897.2604651201 -1.23D-08 2.04D-05 1.31D-08 147.7
d= 0,ls=0.5,diis 202 -897.2604651321 -1.20D-08 2.14D-05 1.60D-08 148.4
d= 0,ls=0.5,diis 203 -897.2604651433 -1.12D-08 1.77D-05 2.37D-08 149.1
d= 0,ls=0.5,diis 204 -897.2604651552 -1.19D-08 1.63D-05 1.88D-08 149.9
d= 0,ls=0.5,diis 205 -897.2604651663 -1.11D-08 1.88D-05 1.43D-08 150.7
d= 0,ls=0.5,diis 206 -897.2604651768 -1.05D-08 1.90D-05 1.60D-08 151.4
d= 0,ls=0.5,diis 207 -897.2604651870 -1.01D-08 1.71D-05 2.03D-08 152.1
d= 0,ls=0.5,diis 208 -897.2604651974 -1.04D-08 1.49D-05 1.59D-08 152.8
d= 0,ls=0.5,diis 209 -897.2604652066 -9.25D-09 1.71D-05 1.22D-08 153.5
d= 0,ls=0.5,diis 210 -897.2604652156 -8.92D-09 1.63D-05 1.32D-08 154.3
d= 0,ls=0.5,diis 211 -897.2604652223 -6.71D-09 2.07D-05 1.17D-08 155.0
d= 0,ls=0.5,diis 212 -897.2604652309 -8.64D-09 1.73D-05 1.80D-08 155.8
d= 0,ls=0.5,diis 213 -897.2604652392 -8.31D-09 1.37D-05 1.89D-08 156.5
d= 0,ls=0.5,diis 214 -897.2604652477 -8.49D-09 1.29D-05 1.15D-08 157.3
d= 0,ls=0.5,diis 215 -897.2604652553 -7.61D-09 1.86D-05 8.49D-09 158.1
d= 0,ls=0.5,diis 216 -897.2604652628 -7.48D-09 1.42D-05 1.32D-08 158.8
d= 0,ls=0.5,diis 217 -897.2604652701 -7.30D-09 1.51D-05 1.11D-08 159.5
d= 0,ls=0.5,diis 218 -897.2604652772 -7.10D-09 1.30D-05 1.15D-08 160.3
d= 0,ls=0.5,diis 219 -897.2604652841 -6.85D-09 1.52D-05 9.14D-09 161.0
d= 0,ls=0.5,diis 220 -897.2604652905 -6.41D-09 1.38D-05 1.19D-08 161.7
d= 0,ls=0.5,diis 221 -897.2604652968 -6.30D-09 1.50D-05 1.12D-08 162.5
d= 0,ls=0.5,diis 222 -897.2604653027 -5.98D-09 1.25D-05 1.43D-08 163.2
d= 0,ls=0.5,diis 223 -897.2604653088 -6.07D-09 9.58D-06 1.22D-08 163.9
Total DFT energy = -897.260465314651
One electron energy = -1506.669729273666
Coulomb energy = 538.428560620440
Exchange-Corr. energy = -59.869605522812
Nuclear repulsion energy = 130.850308861387
Numeric. integr. density = 42.000004393385
Total iterative time = 164.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004991D+02
MO Center= -1.3D+00, 4.2D-01, 5.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653731 1 Cl s 1 0.411804 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785608D+01
MO Center= 1.2D+00, -3.7D-01, -8.3D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654009 4 S s 73 0.411092 4 S s
Vector 3 Occ=2.000000D+00 E=-9.684045D+00
MO Center= 3.1D-01, -1.3D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563407 2 C s 37 0.462394 2 C s
Vector 4 Occ=2.000000D+00 E=-8.990660D+00
MO Center= -1.3D+00, 4.1D-01, 5.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610096 1 Cl s 3 0.496256 1 Cl s
2 -0.326376 1 Cl s 1 -0.121767 1 Cl s
5 0.062966 1 Cl s 22 0.036802 1 Cl s
6 -0.030939 1 Cl s 49 -0.029572 2 C s
Vector 5 Occ=2.000000D+00 E=-7.489939D+00
MO Center= 1.2D+00, -3.7D-01, -8.3D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592582 4 S s 75 0.515787 4 S s
74 -0.319536 4 S s 73 -0.119584 4 S s
77 0.058255 4 S s
Vector 6 Occ=2.000000D+00 E=-6.816593D+00
MO Center= -1.3D+00, 4.2D-01, 5.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.165409 1 Cl px 8 -0.398593 1 Cl py
10 0.314403 1 Cl px 11 -0.107532 1 Cl py
13 0.051706 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.807299D+00
MO Center= -1.3D+00, 4.2D-01, 5.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.229561 1 Cl pz 12 0.331623 1 Cl pz
8 -0.069364 1 Cl py 15 0.054169 1 Cl pz
7 -0.034634 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.806135D+00
MO Center= -1.3D+00, 4.2D-01, 5.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.163697 1 Cl py 7 0.397324 1 Cl px
11 0.313847 1 Cl py 10 0.107158 1 Cl px
9 0.076839 1 Cl pz 14 0.051177 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512719D+00
MO Center= 1.2D+00, -3.7D-01, -8.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.673894 4 S pz 81 0.360127 4 S pz
82 0.183045 4 S px 83 -0.107748 4 S py
79 0.097783 4 S px 87 0.059743 4 S pz
80 -0.057565 4 S py
Vector 10 Occ=2.000000D+00 E=-5.508220D+00
MO Center= 1.2D+00, -3.7D-01, -8.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.640941 4 S px 79 0.342621 4 S px
83 -0.212571 4 S py 84 -0.207979 4 S pz
80 -0.113630 4 S py 81 -0.111214 4 S pz
85 0.056417 4 S px
Vector 11 Occ=2.000000D+00 E=-5.501478D+00
MO Center= 1.2D+00, -3.7D-01, -8.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.665519 4 S py 80 0.355811 4 S py
82 0.234575 4 S px 79 0.125413 4 S px
86 0.056895 4 S py 84 0.042684 4 S pz
Vector 12 Occ=2.000000D+00 E=-5.954269D-01
MO Center= -7.1D-01, 2.2D-01, 4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.506278 1 Cl s 6 0.477142 1 Cl s
4 -0.337566 1 Cl s 41 0.218342 2 C s
3 -0.183092 1 Cl s 77 0.162385 4 S s
22 -0.139433 1 Cl s 78 0.103479 4 S s
76 -0.093831 4 S s 49 0.091495 2 C s
Vector 13 Occ=2.000000D+00 E=-5.003412D-01
MO Center= 5.5D-01, -1.6D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.542651 4 S s 78 0.330466 4 S s
76 -0.302902 4 S s 5 -0.267990 1 Cl s
6 -0.259264 1 Cl s 75 -0.179976 4 S s
4 0.174793 1 Cl s 41 0.128840 2 C s
109 0.099018 5 H s 3 0.094996 1 Cl s
Vector 14 Occ=2.000000D+00 E=-3.316792D-01
MO Center= 1.6D-01, -6.3D-02, 2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.346776 2 C s 6 -0.246439 1 Cl s
45 0.245828 2 C s 77 -0.215542 4 S s
5 -0.206355 1 Cl s 90 0.161013 4 S pz
78 -0.157348 4 S s 64 0.154060 3 H s
16 0.147625 1 Cl px 4 0.133049 1 Cl s
Vector 15 Occ=2.000000D+00 E=-2.182790D-01
MO Center= -1.1D-01, 3.9D-02, -3.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.310261 1 Cl px 90 -0.222178 4 S pz
7 -0.200503 1 Cl px 42 -0.176271 2 C px
6 -0.163450 1 Cl s 109 0.155286 5 H s
78 -0.151524 4 S s 13 0.145700 1 Cl px
19 0.145252 1 Cl px 88 -0.139827 4 S px
Vector 16 Occ=2.000000D+00 E=-1.886593D-01
MO Center= 3.1D-01, -1.2D-01, 3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.264736 4 S pz 44 -0.237028 2 C pz
18 -0.206684 1 Cl pz 64 -0.201116 3 H s
40 -0.168510 2 C pz 87 0.134078 4 S pz
9 0.132512 1 Cl pz 63 -0.130877 3 H s
21 -0.113717 1 Cl pz 88 -0.111737 4 S px
Vector 17 Occ=2.000000D+00 E=-1.308454D-01
MO Center= 5.8D-01, -1.8D-01, -3.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.320660 4 S s 88 0.308332 4 S px
16 0.228621 1 Cl px 77 0.229655 4 S s
109 -0.185871 5 H s 85 0.172900 4 S px
7 -0.146712 1 Cl px 42 -0.132442 2 C px
18 0.130872 1 Cl pz 76 -0.126817 4 S s
Vector 18 Occ=2.000000D+00 E=-1.214907D-01
MO Center= -7.0D-01, 2.2D-01, 4.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.429409 1 Cl py 8 -0.267398 1 Cl py
20 0.251904 1 Cl py 14 0.196834 1 Cl py
89 0.162366 4 S py 16 0.155438 1 Cl px
43 0.153486 2 C py 47 0.106183 2 C py
7 -0.097007 1 Cl px 39 0.096278 2 C py
Vector 19 Occ=2.000000D+00 E=-7.536817D-02
MO Center= -7.2D-01, 2.3D-01, 3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.495713 1 Cl pz 21 0.350590 1 Cl pz
9 -0.308939 1 Cl pz 15 0.232513 1 Cl pz
88 -0.200107 4 S px 85 -0.104309 4 S px
44 -0.102842 2 C pz 90 0.098228 4 S pz
91 -0.092093 4 S px 64 -0.079395 3 H s
Vector 20 Occ=2.000000D+00 E=-5.086131D-02
MO Center= 5.7D-01, -1.7D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.449324 4 S py 17 -0.265308 1 Cl py
92 0.244990 4 S py 86 0.221240 4 S py
20 -0.188670 1 Cl py 8 0.163767 1 Cl py
88 0.159407 4 S px 83 -0.154543 4 S py
14 -0.124073 1 Cl py 16 -0.087624 1 Cl px
Vector 21 Occ=2.000000D+00 E= 1.030002D-01
MO Center= 3.5D-01, -1.2D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.636823 2 C py 96 -0.393212 4 S py
47 0.383315 2 C py 43 0.313823 2 C py
24 -0.302089 1 Cl py 89 -0.234683 4 S py
50 0.227297 2 C px 39 0.206332 2 C py
92 -0.193677 4 S py 17 -0.174700 1 Cl py
Vector 22 Occ=0.000000D+00 E= 1.151722D-01
MO Center= 5.9D-01, -1.2D-01, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.882750 4 S s 111 -3.133516 5 H s
49 -2.637204 2 C s 66 -2.216561 3 H s
22 1.983436 1 Cl s 52 1.876095 2 C pz
95 -1.726039 4 S px 50 0.756892 2 C px
23 0.644441 1 Cl px 96 0.597403 4 S py
Vector 23 Occ=0.000000D+00 E= 1.262753D-01
MO Center= 9.2D-01, -3.6D-01, 1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 4.486590 3 H s 49 -3.514005 2 C s
52 -1.830465 2 C pz 111 -1.597664 5 H s
50 -0.668436 2 C px 94 0.517781 4 S s
65 0.367023 3 H s 51 0.304169 2 C py
95 -0.268221 4 S px 25 0.200563 1 Cl pz
Vector 24 Occ=0.000000D+00 E= 1.396837D-01
MO Center= -8.5D-01, 2.8D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.105445 2 C s 22 -4.250017 1 Cl s
94 -2.271055 4 S s 23 -1.950802 1 Cl px
50 -1.717487 2 C px 52 -1.554437 2 C pz
66 1.187423 3 H s 95 0.883707 4 S px
97 -0.772864 4 S pz 24 0.649702 1 Cl py
Vector 25 Occ=0.000000D+00 E= 1.491038D-01
MO Center= 5.0D-01, -1.0D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.139221 4 S s 22 -2.268296 1 Cl s
97 2.028444 4 S pz 52 1.613187 2 C pz
95 -1.580840 4 S px 66 -1.558379 3 H s
50 -1.432425 2 C px 23 -1.343374 1 Cl px
111 0.730575 5 H s 91 0.647404 4 S px
Vector 26 Occ=0.000000D+00 E= 1.703644D-01
MO Center= 1.2D+00, -3.7D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.858115 4 S py 92 -1.041301 4 S py
95 0.616235 4 S px 51 -0.378893 2 C py
91 -0.346947 4 S px 24 0.304165 1 Cl py
20 -0.215074 1 Cl py 50 -0.127103 2 C px
86 -0.118643 4 S py 23 0.117888 1 Cl px
Vector 27 Occ=0.000000D+00 E= 1.778340D-01
MO Center= 1.7D+00, -5.5D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.942850 4 S s 97 2.515597 4 S pz
66 -2.308930 3 H s 50 -1.711607 2 C px
52 1.600323 2 C pz 22 -1.354545 1 Cl s
95 1.068553 4 S px 23 -0.789350 1 Cl px
25 -0.714977 1 Cl pz 91 -0.713897 4 S px
Vector 28 Occ=0.000000D+00 E= 2.072075D-01
MO Center= -1.2D+00, 3.9D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.594611 1 Cl py 96 -0.990029 4 S py
94 -0.815687 4 S s 20 -0.718722 1 Cl py
23 0.495819 1 Cl px 49 0.487536 2 C s
92 0.337626 4 S py 52 -0.322060 2 C pz
97 -0.289572 4 S pz 19 -0.209253 1 Cl px
Vector 29 Occ=0.000000D+00 E= 2.084918D-01
MO Center= -3.9D-01, 1.1D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.912774 4 S s 49 -4.928092 2 C s
52 2.966451 2 C pz 97 2.953399 4 S pz
110 -1.683106 5 H s 66 -1.638265 3 H s
95 -1.325911 4 S px 50 -1.254229 2 C px
25 -1.143898 1 Cl pz 93 -0.995371 4 S pz
Vector 30 Occ=0.000000D+00 E= 2.129652D-01
MO Center= 3.9D-01, -1.5D-01, 6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 12.173036 4 S s 49 -4.476114 2 C s
52 3.701297 2 C pz 66 -2.885233 3 H s
50 -2.679121 2 C px 111 -2.663583 5 H s
95 -1.968773 4 S px 22 -1.549119 1 Cl s
97 1.344021 4 S pz 51 0.761048 2 C py
Vector 31 Occ=0.000000D+00 E= 2.342905D-01
MO Center= -6.2D-02, -2.1D-02, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.626506 2 C s 111 -2.791755 5 H s
22 -2.719634 1 Cl s 25 -2.435115 1 Cl pz
52 2.270322 2 C pz 94 2.230006 4 S s
50 -2.201455 2 C px 97 -2.166277 4 S pz
93 1.259638 4 S pz 45 -0.918912 2 C s
Vector 32 Occ=0.000000D+00 E= 2.365079D-01
MO Center= 4.3D-01, -1.1D-01, 8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.378770 2 C py 94 1.732807 4 S s
24 -1.504064 1 Cl py 50 1.481365 2 C px
49 -1.469261 2 C s 95 -1.128925 4 S px
111 -1.006622 5 H s 22 0.951381 1 Cl s
96 -0.877673 4 S py 47 -0.596182 2 C py
Vector 33 Occ=0.000000D+00 E= 2.393034D-01
MO Center= 3.9D-01, -1.2D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 10.261844 4 S s 111 -6.976309 5 H s
49 -4.915948 2 C s 95 -3.607046 4 S px
22 3.020403 1 Cl s 52 2.622187 2 C pz
97 -1.860522 4 S pz 50 1.655109 2 C px
96 1.614626 4 S py 25 -1.391422 1 Cl pz
Vector 34 Occ=0.000000D+00 E= 2.544176D-01
MO Center= 3.1D-01, -1.2D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 4.943972 3 H s 49 -3.334086 2 C s
50 -3.297464 2 C px 52 -2.867442 2 C pz
22 -2.562880 1 Cl s 45 1.417279 2 C s
110 1.356058 5 H s 51 1.268370 2 C py
91 1.222205 4 S px 94 -0.952331 4 S s
Vector 35 Occ=0.000000D+00 E= 2.688250D-01
MO Center= 4.2D-02, -3.0D-02, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 14.369280 4 S s 49 -12.171055 2 C s
52 6.657024 2 C pz 66 -3.825861 3 H s
22 3.580302 1 Cl s 95 -3.172978 4 S px
111 -2.217299 5 H s 93 1.561747 4 S pz
23 1.082183 1 Cl px 96 1.055759 4 S py
Vector 36 Occ=0.000000D+00 E= 2.752137D-01
MO Center= 5.9D-01, -2.4D-01, 8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 6.588931 3 H s 52 -5.428042 2 C pz
94 -2.437559 4 S s 22 -2.299167 1 Cl s
49 -1.660841 2 C s 97 -1.602964 4 S pz
93 1.117781 4 S pz 110 -1.049152 5 H s
25 0.980991 1 Cl pz 65 0.943728 3 H s
Vector 37 Occ=0.000000D+00 E= 2.940187D-01
MO Center= 6.0D-01, -1.8D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.517091 2 C s 94 -22.404205 4 S s
52 -7.074085 2 C pz 22 -6.989858 1 Cl s
97 -4.539400 4 S pz 95 4.335048 4 S px
111 2.508270 5 H s 23 -1.457419 1 Cl px
65 -1.345349 3 H s 96 -1.300606 4 S py
Vector 38 Occ=0.000000D+00 E= 3.154775D-01
MO Center= -3.7D-01, 9.7D-02, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 13.392123 1 Cl s 49 -7.772724 2 C s
94 -7.291701 4 S s 50 6.137654 2 C px
52 -5.337637 2 C pz 23 3.839494 1 Cl px
66 3.608579 3 H s 97 -2.768393 4 S pz
65 2.137305 3 H s 51 -1.856927 2 C py
Vector 39 Occ=0.000000D+00 E= 3.495307D-01
MO Center= 1.5D-01, -8.0D-02, 7.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -14.526696 2 C s 22 13.654025 1 Cl s
94 9.537232 4 S s 52 6.917989 2 C pz
50 5.265317 2 C px 66 -4.188842 3 H s
65 -3.712062 3 H s 23 3.638162 1 Cl px
51 -2.113284 2 C py 95 -2.018007 4 S px
Vector 40 Occ=0.000000D+00 E= 4.418580D-01
MO Center= 1.6D+00, -5.1D-01, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.045893 2 C s 94 -3.702787 4 S s
22 -3.411958 1 Cl s 95 2.980337 4 S px
91 -2.459779 4 S px 50 -1.559038 2 C px
111 1.544624 5 H s 52 -1.160314 2 C pz
96 -1.105293 4 S py 45 -0.920213 2 C s
Vector 41 Occ=0.000000D+00 E= 4.595455D-01
MO Center= 1.1D+00, -3.3D-01, -9.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.332900 4 S py 96 -1.643211 4 S py
91 0.877552 4 S px 89 -0.871701 4 S py
95 -0.586100 4 S px 88 -0.321364 4 S px
47 -0.269079 2 C py 51 0.233283 2 C py
104 -0.203414 4 S d -1 94 -0.171318 4 S s
Vector 42 Occ=0.000000D+00 E= 4.685724D-01
MO Center= 9.1D-01, -2.8D-01, -8.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -10.335782 4 S s 49 9.521625 2 C s
52 -3.574976 2 C pz 93 -2.856910 4 S pz
22 -2.340499 1 Cl s 111 2.260033 5 H s
95 1.566185 4 S px 91 1.288774 4 S px
110 1.093585 5 H s 23 -0.930139 1 Cl px
Vector 43 Occ=0.000000D+00 E= 4.825550D-01
MO Center= 9.9D-01, -3.1D-01, -7.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.906246 4 S py 49 0.692225 2 C s
96 -0.498623 4 S py 94 -0.468462 4 S s
103 0.408284 4 S d -2 107 0.348906 4 S d 2
91 0.342289 4 S px 24 0.307051 1 Cl py
104 0.297552 4 S d -1 22 -0.293453 1 Cl s
Vector 44 Occ=0.000000D+00 E= 4.961068D-01
MO Center= 9.8D-02, -2.6D-02, -4.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.893724 2 C pz 94 4.779887 4 S s
65 -3.404172 3 H s 66 -3.148998 3 H s
110 2.017141 5 H s 93 1.834412 4 S pz
111 -1.780097 5 H s 49 1.156624 2 C s
95 -1.052117 4 S px 97 -1.006971 4 S pz
Vector 45 Occ=0.000000D+00 E= 5.346098D-01
MO Center= 8.5D-01, -2.5D-01, -6.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.083539 4 S s 49 -5.031020 2 C s
22 4.092890 1 Cl s 52 3.587481 2 C pz
110 -3.354851 5 H s 66 -2.988120 3 H s
50 2.253681 2 C px 91 -1.851142 4 S px
93 -1.842528 4 S pz 65 -1.513519 3 H s
Vector 46 Occ=0.000000D+00 E= 5.415466D-01
MO Center= -1.1D-01, 4.0D-02, -3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.757264 1 Cl py 24 -0.593826 1 Cl py
92 0.405191 4 S py 104 0.374634 4 S d -1
32 -0.328622 1 Cl d -1 103 -0.264477 4 S d -2
17 -0.258255 1 Cl py 89 -0.253635 4 S py
51 0.245677 2 C py 31 -0.238452 1 Cl d -2
Vector 47 Occ=0.000000D+00 E= 5.588574D-01
MO Center= -8.5D-01, 2.5D-01, 8.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.431389 2 C pz 66 -2.464004 3 H s
45 2.436695 2 C s 65 -2.404041 3 H s
94 2.197488 4 S s 25 -1.498092 1 Cl pz
49 1.396010 2 C s 19 -1.282642 1 Cl px
93 -1.087029 4 S pz 21 1.052943 1 Cl pz
Vector 48 Occ=0.000000D+00 E= 5.814632D-01
MO Center= -1.1D+00, 3.3D-01, 5.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.808871 2 C s 94 -1.139778 4 S s
19 -1.127589 1 Cl px 22 -1.073536 1 Cl s
20 -0.999987 1 Cl py 24 0.818209 1 Cl py
45 0.518494 2 C s 21 -0.479193 1 Cl pz
17 0.475936 1 Cl py 111 0.469393 5 H s
Vector 49 Occ=0.000000D+00 E= 5.824957D-01
MO Center= -1.2D+00, 4.0D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.821504 2 C s 94 -3.808277 4 S s
22 -3.372288 1 Cl s 19 -2.002938 1 Cl px
45 1.577650 2 C s 111 1.484953 5 H s
52 -1.419471 2 C pz 21 -1.230686 1 Cl pz
20 1.204609 1 Cl py 25 1.184819 1 Cl pz
Vector 50 Occ=0.000000D+00 E= 6.170720D-01
MO Center= -9.9D-01, 3.0D-01, 6.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.692960 4 S s 49 -4.632969 2 C s
52 3.546407 2 C pz 66 -2.489764 3 H s
22 1.369511 1 Cl s 97 1.291281 4 S pz
21 -1.148134 1 Cl pz 95 -0.947095 4 S px
65 -0.856139 3 H s 33 -0.588311 1 Cl d 0
Vector 51 Occ=0.000000D+00 E= 6.300637D-01
MO Center= -5.5D-01, 1.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.275730 1 Cl py 24 -0.864752 1 Cl py
92 -0.658309 4 S py 17 -0.597414 1 Cl py
32 -0.499819 1 Cl d -1 19 0.464950 1 Cl px
96 0.352971 4 S py 104 -0.296977 4 S d -1
23 -0.284361 1 Cl px 103 0.276158 4 S d -2
Vector 52 Occ=0.000000D+00 E= 6.390921D-01
MO Center= -4.0D-01, 1.0D-01, 6.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.024336 1 Cl s 49 -3.922012 2 C s
94 2.889830 4 S s 46 2.748427 2 C px
52 2.552842 2 C pz 66 -2.442433 3 H s
93 -1.909547 4 S pz 19 1.724317 1 Cl px
97 1.693995 4 S pz 21 -1.215166 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.541456D-01
MO Center= -5.7D-01, 1.8D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.061587 1 Cl py 17 -0.549884 1 Cl py
24 -0.537984 1 Cl py 31 0.370346 1 Cl d -2
43 -0.339237 2 C py 19 0.319762 1 Cl px
104 0.298257 4 S d -1 35 0.282509 1 Cl d 2
32 0.238383 1 Cl d -1 23 -0.216359 1 Cl px
Vector 54 Occ=0.000000D+00 E= 6.839744D-01
MO Center= 6.4D-01, -2.2D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.620658 3 H s 94 -3.111362 4 S s
111 3.058320 5 H s 48 -2.069926 2 C pz
93 -1.779884 4 S pz 110 -1.781308 5 H s
97 1.713441 4 S pz 52 -1.185991 2 C pz
78 1.181491 4 S s 95 0.866286 4 S px
Vector 55 Occ=0.000000D+00 E= 7.459876D-01
MO Center= 5.9D-01, -1.9D-01, 9.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.668734 1 Cl s 65 -3.341118 3 H s
78 3.329130 4 S s 49 -2.420347 2 C s
48 2.362360 2 C pz 50 1.877802 2 C px
110 -1.695123 5 H s 52 1.393280 2 C pz
45 1.212174 2 C s 77 -1.096284 4 S s
Vector 56 Occ=0.000000D+00 E= 7.513223D-01
MO Center= 4.5D-01, -2.0D-01, 9.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.597376 2 C py 51 -1.186459 2 C py
43 -0.827071 2 C py 96 0.723991 4 S py
24 0.613543 1 Cl py 92 -0.556057 4 S py
46 0.544907 2 C px 20 -0.533667 1 Cl py
50 -0.485450 2 C px 42 -0.283455 2 C px
Vector 57 Occ=0.000000D+00 E= 7.723037D-01
MO Center= -2.9D-02, 3.8D-03, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.893236 1 Cl s 49 -2.734651 2 C s
46 2.144389 2 C px 94 2.024903 4 S s
21 1.098023 1 Cl pz 78 -0.996607 4 S s
52 0.988510 2 C pz 111 -0.936076 5 H s
25 -0.850014 1 Cl pz 65 -0.805153 3 H s
Vector 58 Occ=0.000000D+00 E= 8.235952D-01
MO Center= 7.1D-01, -2.5D-01, 1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.135948 2 C s 49 -4.043725 2 C s
94 2.623536 4 S s 64 -2.537655 3 H s
22 -2.374284 1 Cl s 97 2.147587 4 S pz
48 2.079951 2 C pz 50 -1.999726 2 C px
93 -1.251145 4 S pz 66 1.221097 3 H s
Vector 59 Occ=0.000000D+00 E= 8.819263D-01
MO Center= 1.8D-01, -5.8D-02, -5.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.595268 4 S s 94 -3.812423 4 S s
22 2.547511 1 Cl s 45 -2.216717 2 C s
48 1.944100 2 C pz 50 1.601139 2 C px
77 -1.429636 4 S s 91 -1.243238 4 S px
46 -1.176187 2 C px 49 1.102532 2 C s
Vector 60 Occ=0.000000D+00 E= 8.967174D-01
MO Center= 2.9D-01, -9.5D-02, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.439295 2 C s 94 -3.481777 4 S s
45 -3.066383 2 C s 22 -2.742980 1 Cl s
48 -2.300558 2 C pz 64 2.180258 3 H s
95 1.295773 4 S px 109 -1.198487 5 H s
66 -1.151662 3 H s 65 0.925052 3 H s
Vector 61 Occ=0.000000D+00 E= 9.408587D-01
MO Center= 3.4D-01, -7.1D-02, -7.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.003909 2 C py 116 -0.918356 5 H py
104 -0.591671 4 S d -1 20 -0.495984 1 Cl py
51 -0.396728 2 C py 71 -0.389649 3 H py
46 0.338834 2 C px 24 0.328364 1 Cl py
115 -0.315925 5 H px 31 -0.292405 1 Cl d -2
Vector 62 Occ=0.000000D+00 E= 9.613614D-01
MO Center= 3.0D-01, -8.6D-02, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.485859 1 Cl s 49 -2.448444 2 C s
50 2.112236 2 C px 78 -1.981366 4 S s
6 -1.245922 1 Cl s 77 1.205452 4 S s
52 -1.163017 2 C pz 111 -1.055620 5 H s
23 0.993793 1 Cl px 5 0.691458 1 Cl s
Vector 63 Occ=0.000000D+00 E= 1.004784D+00
MO Center= 4.7D-01, -1.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.315984 2 C py 92 -0.866088 4 S py
116 0.753695 5 H py 71 -0.724059 3 H py
103 0.518565 4 S d -2 96 0.486596 4 S py
20 -0.481618 1 Cl py 46 0.478877 2 C px
107 0.406132 4 S d 2 91 -0.337663 4 S px
Vector 64 Occ=0.000000D+00 E= 1.007627D+00
MO Center= 1.5D-01, -3.7D-02, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.575851 4 S s 49 -5.783259 2 C s
45 3.803707 2 C s 52 3.422003 2 C pz
78 -3.021012 4 S s 48 -2.872003 2 C pz
22 2.061547 1 Cl s 95 -1.983904 4 S px
66 -1.510673 3 H s 41 -1.377091 2 C s
Vector 65 Occ=0.000000D+00 E= 1.036748D+00
MO Center= 5.2D-01, -1.3D-01, -7.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.697881 2 C s 22 -4.589636 1 Cl s
94 -3.317382 4 S s 78 -2.783505 4 S s
45 1.744109 2 C s 52 -1.622470 2 C pz
91 1.339983 4 S px 23 -1.244087 1 Cl px
110 1.128429 5 H s 77 0.964199 4 S s
Vector 66 Occ=0.000000D+00 E= 1.162297D+00
MO Center= 9.0D-02, -7.2D-02, 7.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.016837 1 Cl s 46 2.062573 2 C px
78 -1.986075 4 S s 48 -1.561662 2 C pz
5 1.176648 1 Cl s 50 1.051516 2 C px
23 1.035779 1 Cl px 93 -0.989780 4 S pz
49 -0.968876 2 C s 70 -0.958015 3 H px
Vector 67 Occ=0.000000D+00 E= 1.177218D+00
MO Center= 1.9D-01, -7.4D-02, 5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.050364 2 C d -2 62 0.788876 2 C d 2
31 0.527969 1 Cl d -2 104 -0.527090 4 S d -1
20 0.523596 1 Cl py 35 0.399692 1 Cl d 2
59 -0.363469 2 C d -1 24 -0.243840 1 Cl py
92 -0.223259 4 S py 89 -0.208574 4 S py
Vector 68 Occ=0.000000D+00 E= 1.252943D+00
MO Center= 3.0D-01, -1.5D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.218043 4 S s 45 -3.366099 2 C s
46 -2.532136 2 C px 48 2.231937 2 C pz
6 -1.844421 1 Cl s 64 1.638410 3 H s
22 1.441073 1 Cl s 65 -1.283800 3 H s
60 -1.261630 2 C d 0 93 1.242746 4 S pz
Vector 69 Occ=0.000000D+00 E= 1.256152D+00
MO Center= 4.1D-01, -1.3D-01, 7.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.379184 2 C d -1 71 -1.363126 3 H py
78 0.867553 4 S s 45 -0.675320 2 C s
48 0.464847 2 C pz 46 -0.461037 2 C px
61 -0.449656 2 C d 1 6 -0.397919 1 Cl s
103 -0.373206 4 S d -2 47 0.351930 2 C py
Vector 70 Occ=0.000000D+00 E= 1.351819D+00
MO Center= -7.0D-01, 2.2D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.877710 1 Cl s 49 3.320861 2 C s
22 -3.287843 1 Cl s 45 -2.835034 2 C s
46 2.543593 2 C px 5 -2.226994 1 Cl s
19 1.977395 1 Cl px 52 1.740169 2 C pz
23 -1.586125 1 Cl px 94 1.498058 4 S s
Vector 71 Occ=0.000000D+00 E= 1.437317D+00
MO Center= 2.4D-01, -5.3D-02, -4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.671531 2 C s 6 -3.600510 1 Cl s
78 -3.267429 4 S s 110 1.866461 5 H s
109 1.634066 5 H s 46 -1.589220 2 C px
115 1.491090 5 H px 88 1.406578 4 S px
19 -1.378678 1 Cl px 94 1.152428 4 S s
Vector 72 Occ=0.000000D+00 E= 1.458511D+00
MO Center= 4.0D-01, -1.0D-01, -5.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.411680 2 C s 6 -2.139729 1 Cl s
49 -2.035521 2 C s 90 -1.891115 4 S pz
109 -1.881122 5 H s 110 -1.870206 5 H s
22 1.760709 1 Cl s 117 -1.617980 5 H pz
52 1.576957 2 C pz 94 1.371283 4 S s
Vector 73 Occ=0.000000D+00 E= 1.525014D+00
MO Center= 2.0D-01, -1.0D-01, 8.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.804869 4 S s 49 -3.446742 2 C s
45 3.047414 2 C s 90 -2.603209 4 S pz
61 2.182634 2 C d 1 52 2.073089 2 C pz
48 -2.031209 2 C pz 78 -1.966377 4 S s
60 1.538869 2 C d 0 106 -1.362288 4 S d 1
Vector 74 Occ=0.000000D+00 E= 1.613327D+00
MO Center= 6.7D-01, -2.9D-01, 1.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.673545 2 C s 64 -4.512000 3 H s
65 -3.296481 3 H s 49 -2.850754 2 C s
72 2.710512 3 H pz 48 2.550778 2 C pz
94 2.055749 4 S s 22 1.988468 1 Cl s
60 1.698484 2 C d 0 44 1.676494 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.816389D+00
MO Center= 1.2D+00, -3.7D-01, -8.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.959757 4 S py 86 -1.699178 4 S py
92 -1.219949 4 S py 88 0.677827 4 S px
96 0.650759 4 S py 85 -0.589970 4 S px
91 -0.421933 4 S px 83 0.387155 4 S py
59 0.243588 2 C d -1 95 0.232022 4 S px
Vector 76 Occ=0.000000D+00 E= 1.943393D+00
MO Center= 1.3D+00, -4.2D-01, -6.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.034865 4 S px 78 -2.084059 4 S s
109 1.933368 5 H s 90 1.636205 4 S pz
85 -1.583130 4 S px 45 1.414391 2 C s
94 1.299912 4 S s 64 -1.225514 3 H s
89 -1.145999 4 S py 49 -0.913500 2 C s
Vector 77 Occ=0.000000D+00 E= 2.070480D+00
MO Center= 1.2D+00, -3.5D-01, -7.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.076915 4 S s 49 -3.826446 2 C s
90 -3.153356 4 S pz 45 2.903397 2 C s
78 -2.532368 4 S s 52 2.055797 2 C pz
87 1.625258 4 S pz 48 -1.556937 2 C pz
88 1.196163 4 S px 111 -1.182318 5 H s
Vector 78 Occ=0.000000D+00 E= 2.307118D+00
MO Center= 9.0D-01, -2.8D-01, -6.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.667512 1 Cl py 14 0.646902 1 Cl py
98 0.626199 4 S d -2 99 0.583264 4 S d -1
102 0.538023 4 S d 2 103 -0.491398 4 S d -2
104 -0.442472 4 S d -1 20 0.416616 1 Cl py
107 -0.418065 4 S d 2 8 -0.259643 1 Cl py
Vector 79 Occ=0.000000D+00 E= 2.334606D+00
MO Center= 1.1D+00, -3.5D-01, -7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.261928 4 S s 109 -1.196515 5 H s
45 -1.044308 2 C s 106 -0.710826 4 S d 1
107 0.560919 4 S d 2 101 0.554861 4 S d 1
102 -0.552689 4 S d 2 88 -0.549825 4 S px
64 0.533302 3 H s 100 -0.522795 4 S d 0
Vector 80 Occ=0.000000D+00 E= 2.361148D+00
MO Center= 1.1D+00, -3.4D-01, -7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.875452 4 S d -1 104 -0.764666 4 S d -1
98 -0.493564 4 S d -2 103 0.430259 4 S d -2
17 0.380516 1 Cl py 47 0.378780 2 C py
14 -0.338755 1 Cl py 102 -0.337707 4 S d 2
107 0.292445 4 S d 2 101 -0.280396 4 S d 1
Vector 81 Occ=0.000000D+00 E= 2.388978D+00
MO Center= -9.5D-01, 3.0D-01, 3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.864463 1 Cl py 14 1.709997 1 Cl py
20 1.059667 1 Cl py 8 -0.669916 1 Cl py
16 -0.632700 1 Cl px 13 0.580095 1 Cl px
24 -0.513469 1 Cl py 19 0.360047 1 Cl px
98 -0.338293 4 S d -2 103 0.286116 4 S d -2
Vector 82 Occ=0.000000D+00 E= 2.415908D+00
MO Center= -5.6D-01, 1.9D-01, 8.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.796474 1 Cl pz 15 -1.611158 1 Cl pz
90 1.363093 4 S pz 109 1.309693 5 H s
21 -1.210494 1 Cl pz 49 -1.067939 2 C s
22 1.054498 1 Cl s 106 0.965561 4 S d 1
48 0.881911 2 C pz 45 -0.850901 2 C s
Vector 83 Occ=0.000000D+00 E= 2.459783D+00
MO Center= 1.8D-01, -6.2D-02, -9.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.867030 1 Cl s 94 1.574883 4 S s
64 1.479121 3 H s 52 1.245104 2 C pz
49 -1.202992 2 C s 16 -1.113137 1 Cl px
65 -0.994813 3 H s 50 0.926584 2 C px
13 0.864372 1 Cl px 18 -0.777850 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.484977D+00
MO Center= -1.3D+00, 4.1D-01, 5.6D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.038590 1 Cl d -1 32 -0.691900 1 Cl d -1
29 -0.340203 1 Cl d 1 34 0.229606 1 Cl d 1
59 0.201363 2 C d -1 89 0.201432 4 S py
71 -0.120556 3 H py 86 -0.108570 4 S py
22 0.096938 1 Cl s 103 -0.095668 4 S d -2
Vector 85 Occ=0.000000D+00 E= 2.490852D+00
MO Center= -9.0D-01, 2.9D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.265974 4 S s 49 2.210645 2 C s
45 -1.402387 2 C s 52 -1.179009 2 C pz
90 0.966739 4 S pz 78 0.935267 4 S s
28 -0.864616 1 Cl d 0 46 -0.728941 2 C px
22 -0.640583 1 Cl s 66 0.608282 3 H s
Vector 86 Occ=0.000000D+00 E= 2.527528D+00
MO Center= -1.5D-01, 4.7D-02, 2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.575144 5 H s 90 1.561049 4 S pz
49 -1.242797 2 C s 106 1.028506 4 S d 1
64 -1.002715 3 H s 46 -0.873825 2 C px
93 0.788469 4 S pz 94 0.744996 4 S s
66 0.732885 3 H s 44 0.725567 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.576088D+00
MO Center= -9.0D-01, 2.9D-01, 3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.292315 2 C s 22 2.239599 1 Cl s
45 1.482321 2 C s 78 -1.407350 4 S s
94 1.287659 4 S s 16 -1.185548 1 Cl px
50 0.931598 2 C px 13 0.910460 1 Cl px
19 0.770151 1 Cl px 88 0.770032 4 S px
Vector 88 Occ=0.000000D+00 E= 2.613033D+00
MO Center= -1.2D+00, 3.9D-01, 5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.877418 1 Cl d -2 31 -0.775065 1 Cl d -2
30 0.666031 1 Cl d 2 35 -0.587943 1 Cl d 2
47 0.497583 2 C py 58 -0.272681 2 C d -2
20 -0.248964 1 Cl py 62 -0.211173 2 C d 2
17 -0.183422 1 Cl py 46 0.164418 2 C px
Vector 89 Occ=0.000000D+00 E= 2.675562D+00
MO Center= -3.4D-01, 1.4D-01, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.648840 5 H s 45 -1.545129 2 C s
90 1.530343 4 S pz 108 -1.097474 5 H s
64 1.064342 3 H s 110 -1.012656 5 H s
94 0.667032 4 S s 29 -0.657981 1 Cl d 1
48 0.656228 2 C pz 34 0.641513 1 Cl d 1
Vector 90 Occ=0.000000D+00 E= 2.748112D+00
MO Center= 1.1D-01, -2.8D-03, -5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.341495 4 S s 109 -2.399182 5 H s
49 1.811178 2 C s 45 -1.518514 2 C s
48 1.520318 2 C pz 88 -1.489894 4 S px
46 -1.385996 2 C px 94 -1.144612 4 S s
108 1.130156 5 H s 6 -0.897991 1 Cl s
Vector 91 Occ=0.000000D+00 E= 2.884354D+00
MO Center= 3.0D-01, -1.3D-01, 6.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.534621 2 C py 39 -1.240000 2 C py
47 -0.845733 2 C py 42 0.527079 2 C px
51 0.513262 2 C py 38 -0.418648 2 C px
96 -0.314798 4 S py 17 -0.276955 1 Cl py
20 0.269852 1 Cl py 24 -0.265182 1 Cl py
Vector 92 Occ=0.000000D+00 E= 2.911439D+00
MO Center= -2.6D-01, 6.7D-02, 5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.382310 4 S s 45 -2.289438 2 C s
6 2.266420 1 Cl s 48 2.059129 2 C pz
64 -1.916973 3 H s 46 1.537313 2 C px
16 1.479069 1 Cl px 49 -1.406972 2 C s
88 -1.377686 4 S px 22 0.950768 1 Cl s
Vector 93 Occ=0.000000D+00 E= 2.971045D+00
MO Center= 1.2D-01, -8.4D-02, 9.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.260741 2 C s 49 -4.701696 2 C s
64 -4.184233 3 H s 94 2.274524 4 S s
6 -2.201358 1 Cl s 90 -1.563446 4 S pz
16 -1.546171 1 Cl px 72 1.461067 3 H pz
63 1.253558 3 H s 78 -1.137874 4 S s
Vector 94 Occ=0.000000D+00 E= 3.385298D+00
MO Center= 3.4D-01, -1.5D-01, 7.0D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.858416 2 C d -1 59 -0.599110 2 C d -1
6 0.469527 1 Cl s 68 0.410734 3 H py
42 0.375088 2 C px 16 0.371808 1 Cl px
53 0.365491 2 C d -2 43 -0.362573 2 C py
46 0.349934 2 C px 90 -0.304627 4 S pz
Vector 95 Occ=0.000000D+00 E= 3.386034D+00
MO Center= 2.9D-01, -1.3D-01, 6.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.653325 1 Cl s 42 1.655777 2 C px
16 1.324135 1 Cl px 22 -1.079115 1 Cl s
90 -1.071175 4 S pz 60 0.977445 2 C d 0
38 -0.919276 2 C px 49 0.913427 2 C s
64 -0.834999 3 H s 46 0.808749 2 C px
Vector 96 Occ=0.000000D+00 E= 3.436587D+00
MO Center= 3.6D-01, -1.5D-01, 7.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.997856 2 C s 64 2.007481 3 H s
6 1.947587 1 Cl s 16 1.312183 1 Cl px
94 1.011762 4 S s 42 0.955544 2 C px
52 0.952486 2 C pz 44 -0.912328 2 C pz
46 0.753597 2 C px 65 -0.745508 3 H s
Vector 97 Occ=0.000000D+00 E= 3.502776D+00
MO Center= 3.2D-01, -1.4D-01, 6.3D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.834266 2 C d -2 57 0.607189 2 C d 2
58 -0.576827 2 C d -2 54 -0.515504 2 C d -1
62 -0.416172 2 C d 2 59 0.388099 2 C d -1
20 -0.202147 1 Cl py 104 0.177720 4 S d -1
89 0.143100 4 S py 92 0.131180 4 S py
Vector 98 Occ=0.000000D+00 E= 3.583983D+00
MO Center= 2.8D-01, -1.2D-01, 5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.873685 3 H s 44 2.703015 2 C pz
72 1.459863 3 H pz 42 1.294236 2 C px
45 1.282423 2 C s 40 -1.182793 2 C pz
60 1.186034 2 C d 0 6 1.128771 1 Cl s
16 0.930612 1 Cl px 65 -0.831412 3 H s
Vector 99 Occ=0.000000D+00 E= 3.639655D+00
MO Center= 2.5D-01, -1.1D-01, 6.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.150324 2 C s 61 1.119746 2 C d 1
64 0.904067 3 H s 44 -0.805213 2 C pz
57 -0.747332 2 C d 2 90 -0.724503 4 S pz
56 -0.601925 2 C d 1 62 0.546856 2 C d 2
53 0.536991 2 C d -2 94 -0.454400 4 S s
Vector 100 Occ=0.000000D+00 E= 3.716534D+00
MO Center= 2.6D-01, -1.2D-01, 7.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.651071 4 S s 45 -1.324156 2 C s
61 -1.246636 2 C d 1 94 -1.061292 4 S s
48 0.999300 2 C pz 60 -0.863977 2 C d 0
46 -0.770065 2 C px 90 0.755513 4 S pz
49 0.748131 2 C s 56 0.701866 2 C d 1
Vector 101 Occ=0.000000D+00 E= 3.830624D+00
MO Center= 2.6D-01, 9.2D-03, -1.7D+00, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.167700 5 H py 116 -0.772984 5 H py
112 0.413776 5 H px 115 -0.273407 5 H px
92 0.241998 4 S py 68 0.116302 3 H py
103 -0.095827 4 S d -2 91 0.094395 4 S px
96 -0.094840 4 S py 107 -0.085895 4 S d 2
Vector 102 Occ=0.000000D+00 E= 3.941153D+00
MO Center= 2.6D-01, 8.9D-03, -1.6D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.114679 4 S s 112 1.058393 5 H px
115 -0.898398 5 H px 49 0.835998 2 C s
114 -0.577551 5 H pz 45 -0.571009 2 C s
88 -0.524654 4 S px 94 -0.492659 4 S s
65 -0.458164 3 H s 48 0.432754 2 C pz
Vector 103 Occ=0.000000D+00 E= 4.081519D+00
MO Center= 2.9D-01, -2.1D-02, -1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.589303 2 C s 110 1.177401 5 H s
117 1.131203 5 H pz 78 -1.101550 4 S s
22 -1.092334 1 Cl s 114 -1.069592 5 H pz
64 0.792075 3 H s 115 0.701958 5 H px
44 -0.589289 2 C pz 112 -0.540372 5 H px
Vector 104 Occ=0.000000D+00 E= 4.093179D+00
MO Center= 6.3D-01, -2.7D-01, 1.4D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.108578 3 H py 71 -0.912717 3 H py
54 -0.449032 2 C d -1 47 0.413599 2 C py
59 0.409927 2 C d -1 67 0.334531 3 H px
70 -0.283535 3 H px 53 -0.145205 2 C d -2
56 0.142414 2 C d 1 92 -0.139754 4 S py
Vector 105 Occ=0.000000D+00 E= 4.182177D+00
MO Center= 6.1D-01, -2.6D-01, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.150853 4 S s 70 1.071780 3 H px
67 -0.980214 3 H px 46 -0.961326 2 C px
94 0.854786 4 S s 49 -0.640131 2 C s
48 0.615720 2 C pz 60 0.570627 2 C d 0
69 0.478533 3 H pz 64 -0.446524 3 H s
Vector 106 Occ=0.000000D+00 E= 4.909769D+00
MO Center= 5.7D-01, -2.5D-01, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.883158 2 C s 65 -1.458407 3 H s
69 -1.190003 3 H pz 94 0.979004 4 S s
52 0.771774 2 C pz 44 -0.721082 2 C pz
22 0.672537 1 Cl s 49 -0.663097 2 C s
72 0.654762 3 H pz 55 -0.646315 2 C d 0
Vector 107 Occ=0.000000D+00 E= 8.015194D+00
MO Center= 1.2D+00, -3.6D-01, -8.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.037447 4 S s 75 -2.558215 4 S s
77 -1.930110 4 S s 78 0.683365 4 S s
52 0.516949 2 C pz 88 0.512017 4 S px
74 0.452715 4 S s 111 0.429668 5 H s
109 0.410794 5 H s 49 -0.399064 2 C s
Vector 108 Occ=0.000000D+00 E= 9.830358D+00
MO Center= -1.3D+00, 4.2D-01, 5.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.204528 1 Cl s 3 -2.677483 1 Cl s
22 -2.218567 1 Cl s 5 -2.105824 1 Cl s
49 1.931711 2 C s 6 1.863064 1 Cl s
45 -0.995112 2 C s 23 -0.778100 1 Cl px
50 -0.750260 2 C px 19 0.493429 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.726536D+01
MO Center= 1.2D+00, -3.7D-01, -8.3D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.299275 4 S py 80 -1.142336 4 S py
86 -0.901136 4 S py 89 0.567463 4 S py
82 0.453859 4 S px 79 -0.399038 4 S px
92 -0.320150 4 S py 85 -0.314781 4 S px
88 0.197865 4 S px 96 0.174265 4 S py
Vector 110 Occ=0.000000D+00 E= 1.741573D+01
MO Center= 1.2D+00, -3.7D-01, -8.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.078256 4 S px 79 -0.937452 4 S px
85 -0.807124 4 S px 84 0.782096 4 S pz
88 0.760050 4 S px 81 -0.679616 4 S pz
90 0.601230 4 S pz 87 -0.592581 4 S pz
109 0.424197 5 H s 83 -0.417750 4 S py
Vector 111 Occ=0.000000D+00 E= 1.755835D+01
MO Center= 1.2D+00, -3.7D-01, -8.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.538690 4 S s 49 -1.326471 2 C s
45 1.181385 2 C s 84 -1.169897 4 S pz
78 -1.086235 4 S s 90 -1.027862 4 S pz
81 1.005584 4 S pz 87 0.947987 4 S pz
82 0.767003 4 S px 79 -0.659636 4 S px
Vector 112 Occ=0.000000D+00 E= 2.362472D+01
MO Center= 3.1D-01, -1.3D-01, 6.2D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.200407 2 C s 36 2.024544 2 C s
64 -0.676837 3 H s 41 0.662054 2 C s
94 -0.441343 4 S s 49 0.404499 2 C s
48 0.282101 2 C pz 72 0.268406 3 H pz
44 0.256462 2 C pz 10 0.250570 1 Cl px
Vector 113 Occ=0.000000D+00 E= 2.584197D+01
MO Center= -1.3D+00, 4.2D-01, 5.7D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.258013 1 Cl py 8 3.226808 1 Cl py
14 -2.293697 1 Cl py 17 1.201106 1 Cl py
10 1.101746 1 Cl px 7 1.091194 1 Cl px
13 -0.775678 1 Cl px 20 -0.569596 1 Cl py
16 0.406385 1 Cl px 24 0.293873 1 Cl py
Vector 114 Occ=0.000000D+00 E= 2.603339D+01
MO Center= -1.3D+00, 4.2D-01, 5.7D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.456140 1 Cl pz 9 3.429264 1 Cl pz
15 -2.471198 1 Cl pz 18 1.365699 1 Cl pz
21 -0.655064 1 Cl pz 25 0.371355 1 Cl pz
66 -0.305873 3 H s 111 0.306007 5 H s
97 0.188159 4 S pz 61 -0.184327 2 C d 1
Vector 115 Occ=0.000000D+00 E= 2.704916D+01
MO Center= -1.3D+00, 4.0D-01, 5.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.364933 1 Cl px 10 3.358666 1 Cl px
13 -2.615863 1 Cl px 16 1.920727 1 Cl px
45 -1.682691 2 C s 49 1.559517 2 C s
6 1.474155 1 Cl s 8 -1.134194 1 Cl py
11 -1.132072 1 Cl py 94 -1.020159 4 S s
Vector 116 Occ=0.000000D+00 E= 1.885311D+02
MO Center= 1.2D+00, -3.7D-01, -8.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.881537 4 S s 73 -1.538681 4 S s
75 -1.369291 4 S s 76 0.917748 4 S s
77 -0.418484 4 S s 78 0.162377 4 S s
52 0.106215 2 C pz 88 0.099566 4 S px
111 0.094210 5 H s 49 -0.083107 2 C s
Vector 117 Occ=0.000000D+00 E= 2.151315D+02
MO Center= -1.3D+00, 4.2D-01, 5.7D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.919152 1 Cl s 1 -1.542402 1 Cl s
3 -1.459116 1 Cl s 4 1.000682 1 Cl s
22 -0.511756 1 Cl s 5 -0.477864 1 Cl s
49 0.440645 2 C s 6 0.421965 1 Cl s
45 -0.220543 2 C s 23 -0.178002 1 Cl px
center of mass
--------------
x = -0.05264510 y = 0.01657596 z = 0.01565416
moments of inertia (a.u.)
------------------
192.170840846838 121.569871353074 196.230652099361
121.569871353074 539.371652644319 -59.324068281132
196.230652099361 -59.324068281132 424.089456446431
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.449985 -0.224993 -0.224993 -0.000000
1 0 1 0 0.135185 0.067592 0.067592 0.000000
1 0 0 1 -0.115520 -0.057760 -0.057760 0.000000
2 2 0 0 -34.680756 -112.867846 -112.867846 191.054937
2 1 1 0 0.308832 30.296911 30.296911 -60.284991
2 1 0 1 3.666896 49.693824 49.693824 -95.720753
2 0 2 0 -33.187658 -26.149624 -26.149624 19.111590
2 0 1 1 -1.187513 -14.780865 -14.780865 28.374217
2 0 0 2 -30.206681 -58.100896 -58.100896 85.995110
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.466103 0.784495 1.075329 0.027235 -0.008906 0.004071
2 C 0.588374 -0.250999 1.146930 -0.003757 0.003232 -0.035046
3 H 1.324158 -0.584290 3.025356 -0.005882 0.000920 0.003358
4 S 2.285650 -0.703986 -1.561179 -0.019752 0.006850 0.024364
5 H 0.498952 0.017644 -3.208661 0.002157 -0.002095 0.003253
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.65 |
----------------------------------------
| WALL | 0.00 | 4.65 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -897.26046531 0.0D+00 0.03309 0.01404 0.00000 0.00000 170.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.70714 -0.02874
2 Stretch 2 3 1.08203 0.00082
3 Stretch 2 4 1.70817 -0.03309
4 Stretch 4 5 1.34157 -0.00423
5 Bend 1 2 3 114.41974 -0.00437
6 Bend 1 2 4 121.61888 0.00146
7 Bend 2 4 5 97.74006 -0.00099
8 Bend 3 2 4 123.96137 0.00291
9 Torsion 1 2 4 5 0.95860 -0.00066
10 Torsion 3 2 4 5 -179.07171 -0.00078
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 170.8
Time prior to 1st pass: 170.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2630675963 -1.03D+03 2.37D-03 5.33D-03 171.5
d= 0,ls=0.0,diis 2 -897.2639608284 -8.93D-04 6.39D-04 4.97D-04 172.3
d= 0,ls=0.0,diis 3 -897.2639326843 2.81D-05 6.96D-04 7.40D-04 173.1
d= 0,ls=0.0,diis 4 -897.2640077818 -7.51D-05 3.82D-04 9.62D-05 173.9
d= 0,ls=0.0,diis 5 -897.2640219461 -1.42D-05 1.17D-04 4.14D-06 174.6
d= 0,ls=0.0,diis 6 -897.2640224793 -5.33D-07 1.61D-05 1.56D-07 175.4
d= 0,ls=0.0,diis 7 -897.2640225025 -2.32D-08 1.86D-05 9.80D-09 176.1
d= 0,ls=0.0,diis 8 -897.2640225041 -1.60D-09 8.37D-06 1.24D-09 176.9
Total DFT energy = -897.264022504100
One electron energy = -1501.675778811895
Coulomb energy = 535.929501400793
Exchange-Corr. energy = -59.839537097440
Nuclear repulsion energy = 128.321792004442
Numeric. integr. density = 42.000003223109
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004996D+02
MO Center= -1.3D+00, 4.3D-01, 5.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653731 1 Cl s 1 0.411804 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785756D+01
MO Center= 1.2D+00, -3.8D-01, -8.4D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654011 4 S s 73 0.411092 4 S s
Vector 3 Occ=2.000000D+00 E=-9.688942D+00
MO Center= 3.1D-01, -1.3D-01, 6.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563448 2 C s 37 0.462431 2 C s
Vector 4 Occ=2.000000D+00 E=-8.990559D+00
MO Center= -1.3D+00, 4.3D-01, 5.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610137 1 Cl s 3 0.496270 1 Cl s
2 -0.326382 1 Cl s 1 -0.121770 1 Cl s
5 0.062841 1 Cl s 22 0.035381 1 Cl s
6 -0.030687 1 Cl s 49 -0.027886 2 C s
Vector 5 Occ=2.000000D+00 E=-7.490781D+00
MO Center= 1.2D+00, -3.8D-01, -8.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592728 4 S s 75 0.515773 4 S s
74 -0.319542 4 S s 73 -0.119588 4 S s
77 0.057908 4 S s
Vector 6 Occ=2.000000D+00 E=-6.816652D+00
MO Center= -1.3D+00, 4.3D-01, 5.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.164859 1 Cl px 8 -0.399776 1 Cl py
10 0.314255 1 Cl px 11 -0.107851 1 Cl py
13 0.051644 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.807247D+00
MO Center= -1.3D+00, 4.3D-01, 5.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.229323 1 Cl pz 12 0.331559 1 Cl pz
8 -0.066454 1 Cl py 15 0.054114 1 Cl pz
7 -0.047402 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.806032D+00
MO Center= -1.3D+00, 4.3D-01, 5.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.163490 1 Cl py 7 0.397740 1 Cl px
11 0.313791 1 Cl py 10 0.107270 1 Cl px
9 0.078230 1 Cl pz 14 0.051123 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.513629D+00
MO Center= 1.2D+00, -3.8D-01, -8.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.676043 4 S pz 81 0.361282 4 S pz
82 0.173037 4 S px 83 -0.110938 4 S py
79 0.092443 4 S px 87 0.059826 4 S pz
80 -0.059272 4 S py
Vector 10 Occ=2.000000D+00 E=-5.509269D+00
MO Center= 1.2D+00, -3.8D-01, -8.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.641695 4 S px 79 0.343023 4 S px
83 -0.218058 4 S py 84 -0.199954 4 S pz
80 -0.116563 4 S py 81 -0.106918 4 S pz
85 0.056355 4 S px
Vector 11 Occ=2.000000D+00 E=-5.502241D+00
MO Center= 1.2D+00, -3.8D-01, -8.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.663226 4 S py 80 0.354603 4 S py
82 0.240134 4 S px 79 0.128391 4 S px
86 0.056633 4 S py 84 0.047358 4 S pz
81 0.025324 4 S pz
Vector 12 Occ=2.000000D+00 E=-5.855733D-01
MO Center= -8.0D-01, 2.5D-01, 4.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.519437 1 Cl s 6 0.490635 1 Cl s
4 -0.345824 1 Cl s 41 0.206033 2 C s
3 -0.187672 1 Cl s 77 0.152685 4 S s
22 -0.136296 1 Cl s 78 0.097907 4 S s
2 0.092570 1 Cl s 49 0.090069 2 C s
Vector 13 Occ=2.000000D+00 E=-4.952895D-01
MO Center= 5.9D-01, -1.8D-01, -5.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.549887 4 S s 78 0.338847 4 S s
76 -0.306711 4 S s 5 -0.253436 1 Cl s
6 -0.244723 1 Cl s 75 -0.182141 4 S s
4 0.165074 1 Cl s 41 0.131278 2 C s
109 0.101973 5 H s 3 0.089745 1 Cl s
Vector 14 Occ=2.000000D+00 E=-3.313259D-01
MO Center= 1.9D-01, -7.5D-02, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.355836 2 C s 45 0.253539 2 C s
6 -0.234483 1 Cl s 77 -0.214210 4 S s
5 -0.198992 1 Cl s 90 0.159559 4 S pz
78 -0.156563 4 S s 64 0.154619 3 H s
16 0.143122 1 Cl px 37 -0.132843 2 C s
Vector 15 Occ=2.000000D+00 E=-2.134098D-01
MO Center= -9.4D-02, 3.3D-02, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.310016 1 Cl px 90 -0.220917 4 S pz
7 -0.199032 1 Cl px 42 -0.172953 2 C px
78 -0.162227 4 S s 109 0.157181 5 H s
6 -0.154004 1 Cl s 19 0.146510 1 Cl px
13 0.144337 1 Cl px 88 -0.144301 4 S px
Vector 16 Occ=2.000000D+00 E=-1.834142D-01
MO Center= 3.1D-01, -1.2D-01, 3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.268688 4 S pz 44 -0.236714 2 C pz
64 -0.205455 3 H s 18 -0.196167 1 Cl pz
40 -0.168435 2 C pz 87 0.135605 4 S pz
63 -0.134416 3 H s 9 0.125197 1 Cl pz
21 -0.108861 1 Cl pz 48 -0.105107 2 C pz
Vector 17 Occ=2.000000D+00 E=-1.316825D-01
MO Center= 5.3D-01, -1.7D-01, -3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.311006 4 S s 88 0.308629 4 S px
16 0.230107 1 Cl px 77 0.226085 4 S s
109 -0.180351 5 H s 85 0.171816 4 S px
18 0.152094 1 Cl pz 7 -0.146583 1 Cl px
42 -0.131599 2 C px 91 0.128161 4 S px
Vector 18 Occ=2.000000D+00 E=-1.160690D-01
MO Center= -7.9D-01, 2.4D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.439868 1 Cl py 8 -0.273460 1 Cl py
20 0.261740 1 Cl py 14 0.201587 1 Cl py
16 0.158431 1 Cl px 89 0.154168 4 S py
43 0.144413 2 C py 47 0.101296 2 C py
7 -0.098684 1 Cl px 19 0.093778 1 Cl px
Vector 19 Occ=2.000000D+00 E=-7.608122D-02
MO Center= -7.4D-01, 2.3D-01, 3.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.494546 1 Cl pz 21 0.347447 1 Cl pz
9 -0.308005 1 Cl pz 15 0.231688 1 Cl pz
88 -0.200807 4 S px 85 -0.104525 4 S px
90 0.104599 4 S pz 44 -0.099733 2 C pz
91 -0.092815 4 S px 78 -0.080414 4 S s
Vector 20 Occ=2.000000D+00 E=-4.979424D-02
MO Center= 6.2D-01, -1.9D-01, -4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.454581 4 S py 17 -0.251675 1 Cl py
92 0.248656 4 S py 86 0.222924 4 S py
20 -0.178888 1 Cl py 88 0.165938 4 S px
8 0.155350 1 Cl py 83 -0.155805 4 S py
14 -0.117757 1 Cl py 91 0.091724 4 S px
Vector 21 Occ=2.000000D+00 E= 1.009512D-01
MO Center= 3.5D-01, -1.3D-01, 2.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.600392 2 C py 47 0.385192 2 C py
96 -0.346232 4 S py 43 0.317393 2 C py
24 -0.275218 1 Cl py 89 -0.228708 4 S py
50 0.214237 2 C px 39 0.209921 2 C py
92 -0.194706 4 S py 17 -0.170745 1 Cl py
Vector 22 Occ=0.000000D+00 E= 1.146965D-01
MO Center= 6.1D-01, -9.9D-02, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.588081 4 S s 111 -3.126335 5 H s
49 -2.392352 2 C s 66 -2.003366 3 H s
22 1.818856 1 Cl s 52 1.697336 2 C pz
95 -1.656809 4 S px 50 0.721754 2 C px
23 0.611666 1 Cl px 96 0.587455 4 S py
Vector 23 Occ=0.000000D+00 E= 1.259564D-01
MO Center= 1.0D+00, -4.0D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -4.267958 3 H s 49 4.031473 2 C s
52 1.543745 2 C pz 111 1.384676 5 H s
94 -0.798846 4 S s 50 0.636969 2 C px
65 -0.342830 3 H s 95 0.339165 4 S px
51 -0.271959 2 C py 97 -0.248783 4 S pz
Vector 24 Occ=0.000000D+00 E= 1.367504D-01
MO Center= -8.0D-01, 2.6D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.876680 2 C s 22 -3.859114 1 Cl s
94 -2.016726 4 S s 66 1.926160 3 H s
23 -1.780619 1 Cl px 52 -1.783933 2 C pz
50 -1.731871 2 C px 95 0.841499 4 S px
97 -0.718634 4 S pz 51 0.642751 2 C py
Vector 25 Occ=0.000000D+00 E= 1.485869D-01
MO Center= 3.2D-01, -5.2D-02, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.838468 4 S s 22 -2.283718 1 Cl s
97 1.962723 4 S pz 66 -1.590491 3 H s
52 1.571399 2 C pz 95 -1.482318 4 S px
50 -1.429720 2 C px 23 -1.403376 1 Cl px
111 0.789758 5 H s 91 0.606842 4 S px
Vector 26 Occ=0.000000D+00 E= 1.709701D-01
MO Center= 1.2D+00, -3.9D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.865669 4 S py 92 -1.034140 4 S py
95 0.615945 4 S px 51 -0.395301 2 C py
91 -0.340432 4 S px 24 0.311199 1 Cl py
20 -0.206586 1 Cl py 50 -0.132672 2 C px
23 0.128343 1 Cl px 86 -0.117074 4 S py
Vector 27 Occ=0.000000D+00 E= 1.781736D-01
MO Center= 1.7D+00, -5.7D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.386479 4 S s 97 2.435372 4 S pz
66 -2.200770 3 H s 50 -1.576342 2 C px
52 1.407749 2 C pz 22 -1.198988 1 Cl s
95 1.153690 4 S px 23 -0.731267 1 Cl px
25 -0.698493 1 Cl pz 91 -0.701522 4 S px
Vector 28 Occ=0.000000D+00 E= 2.079421D-01
MO Center= -9.1D-01, 5.0D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.785567 4 S s 49 2.576312 2 C s
97 -1.664455 4 S pz 24 1.393940 1 Cl py
52 -1.365204 2 C pz 110 0.925941 5 H s
96 -0.851996 4 S py 111 -0.841327 5 H s
25 0.731987 1 Cl pz 20 -0.670989 1 Cl py
Vector 29 Occ=0.000000D+00 E= 2.081307D-01
MO Center= -8.7D-01, 5.9D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.037312 2 C s 94 -2.782435 4 S s
97 -2.031239 4 S pz 52 -1.483778 2 C pz
111 -1.297876 5 H s 110 1.197106 5 H s
23 -0.921845 1 Cl px 93 0.874712 4 S pz
25 0.834579 1 Cl pz 95 0.804460 4 S px
Vector 30 Occ=0.000000D+00 E= 2.136769D-01
MO Center= 5.5D-01, -1.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 11.781999 4 S s 49 -4.284239 2 C s
52 3.792883 2 C pz 66 -2.991182 3 H s
50 -2.764771 2 C px 111 -2.022086 5 H s
95 -1.804298 4 S px 97 1.762471 4 S pz
22 -1.740362 1 Cl s 51 0.803609 2 C py
Vector 31 Occ=0.000000D+00 E= 2.316954D-01
MO Center= 2.0D-01, -7.8D-02, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.700792 2 C s 22 -2.641011 1 Cl s
25 -1.972165 1 Cl pz 97 -1.896034 4 S pz
50 -1.866433 2 C px 52 1.468173 2 C pz
95 1.326860 4 S px 45 -1.087387 2 C s
93 1.048888 4 S pz 78 1.027529 4 S s
Vector 32 Occ=0.000000D+00 E= 2.367210D-01
MO Center= 3.7D-01, -4.8D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.202403 4 S s 111 -3.585136 5 H s
49 -2.309794 2 C s 95 -2.068626 4 S px
51 1.954008 2 C py 52 1.533448 2 C pz
50 1.368148 2 C px 22 1.282532 1 Cl s
24 -1.203646 1 Cl py 97 -1.041244 4 S pz
Vector 33 Occ=0.000000D+00 E= 2.386871D-01
MO Center= 1.0D-01, -9.7D-02, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.991778 4 S s 111 -6.416443 5 H s
49 -3.155267 2 C s 95 -2.722342 4 S px
52 2.526920 2 C pz 97 -1.858162 4 S pz
96 1.732396 4 S py 51 -1.661750 2 C py
22 1.631050 1 Cl s 25 -1.636814 1 Cl pz
Vector 34 Occ=0.000000D+00 E= 2.493871D-01
MO Center= 9.6D-02, -4.7D-02, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.415689 2 C s 66 -3.331932 3 H s
50 3.283473 2 C px 22 2.251548 1 Cl s
110 -1.503182 5 H s 51 -1.212536 2 C py
52 1.149871 2 C pz 45 -1.090751 2 C s
91 -1.034679 4 S px 19 0.840434 1 Cl px
Vector 35 Occ=0.000000D+00 E= 2.640535D-01
MO Center= 2.6D-01, -9.5D-02, 7.7D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 10.390259 4 S s 49 -7.898095 2 C s
52 5.044896 2 C pz 66 -3.432194 3 H s
22 3.313127 1 Cl s 95 -2.560351 4 S px
111 -2.050504 5 H s 50 1.585684 2 C px
93 1.486787 4 S pz 46 -0.970589 2 C px
Vector 36 Occ=0.000000D+00 E= 2.745601D-01
MO Center= 5.8D-01, -2.6D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 7.710871 3 H s 52 -6.606831 2 C pz
94 -4.242777 4 S s 22 -2.882945 1 Cl s
97 -1.684185 4 S pz 50 -1.331487 2 C px
25 1.047833 1 Cl pz 65 0.938666 3 H s
23 -0.860508 1 Cl px 48 0.845508 2 C pz
Vector 37 Occ=0.000000D+00 E= 2.929701D-01
MO Center= 6.2D-01, -1.9D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 25.667515 2 C s 94 -22.394318 4 S s
52 -7.363968 2 C pz 22 -6.186658 1 Cl s
97 -4.500194 4 S pz 95 4.360667 4 S px
111 2.552218 5 H s 66 1.390712 3 H s
23 -1.368374 1 Cl px 65 -1.352028 3 H s
Vector 38 Occ=0.000000D+00 E= 3.144732D-01
MO Center= -4.1D-01, 1.1D-01, 6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.787779 1 Cl s 49 -8.379955 2 C s
50 5.692253 2 C px 94 -5.584453 4 S s
52 -4.477868 2 C pz 23 3.792021 1 Cl px
66 3.107378 3 H s 97 -2.478689 4 S pz
65 2.119485 3 H s 51 -1.778139 2 C py
Vector 39 Occ=0.000000D+00 E= 3.478309D-01
MO Center= 1.9D-01, -9.4D-02, 7.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 13.143581 1 Cl s 49 -13.143332 2 C s
94 8.371007 4 S s 52 6.353934 2 C pz
50 5.396421 2 C px 66 -3.941045 3 H s
65 -3.679211 3 H s 23 3.542056 1 Cl px
51 -2.107805 2 C py 95 -1.842836 4 S px
Vector 40 Occ=0.000000D+00 E= 4.423033D-01
MO Center= 1.7D+00, -5.4D-01, -7.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.116060 2 C s 22 -2.913037 1 Cl s
94 -2.925890 4 S s 95 2.817741 4 S px
91 -2.519173 4 S px 50 -1.455246 2 C px
111 1.435126 5 H s 96 -1.082636 4 S py
92 0.965465 4 S py 45 -0.877227 2 C s
Vector 41 Occ=0.000000D+00 E= 4.609419D-01
MO Center= 1.2D+00, -2.9D-01, -9.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.260938 4 S py 96 -1.689531 4 S py
94 -1.302846 4 S s 91 1.057251 4 S px
49 1.010905 2 C s 89 -0.857286 4 S py
52 -0.462367 2 C pz 95 -0.433945 4 S px
88 -0.358518 4 S px 93 -0.296382 4 S pz
Vector 42 Occ=0.000000D+00 E= 4.636351D-01
MO Center= 9.9D-01, -3.6D-01, -9.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 9.481996 4 S s 49 -8.565936 2 C s
52 3.442538 2 C pz 93 2.930035 4 S pz
22 2.337617 1 Cl s 111 -2.194241 5 H s
95 -1.545087 4 S px 91 -1.163317 4 S px
110 -1.081162 5 H s 23 0.895841 1 Cl px
Vector 43 Occ=0.000000D+00 E= 4.841416D-01
MO Center= 1.0D+00, -3.2D-01, -7.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.927891 2 C s 92 0.884164 4 S py
94 -0.578295 4 S s 96 -0.508742 4 S py
22 -0.417741 1 Cl s 103 0.401921 4 S d -2
107 0.359397 4 S d 2 91 0.340068 4 S px
104 0.305061 4 S d -1 24 0.301506 1 Cl py
Vector 44 Occ=0.000000D+00 E= 4.931987D-01
MO Center= 1.1D-01, -3.0D-02, -5.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.358157 2 C pz 94 3.497623 4 S s
65 -3.384750 3 H s 66 -3.021463 3 H s
110 2.046883 5 H s 49 1.991968 2 C s
93 1.677618 4 S pz 111 -1.594553 5 H s
97 -1.096503 4 S pz 50 1.012881 2 C px
Vector 45 Occ=0.000000D+00 E= 5.353659D-01
MO Center= 6.8D-01, -2.0D-01, -6.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.729965 4 S s 49 -4.897475 2 C s
22 4.063929 1 Cl s 110 -3.366840 5 H s
52 3.287355 2 C pz 66 -2.814730 3 H s
50 2.293985 2 C px 91 -1.841011 4 S px
93 -1.750308 4 S pz 97 1.381053 4 S pz
Vector 46 Occ=0.000000D+00 E= 5.422104D-01
MO Center= -4.2D-02, 1.2D-02, -7.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.704981 1 Cl py 24 -0.556062 1 Cl py
92 0.422619 4 S py 104 0.379017 4 S d -1
32 -0.315853 1 Cl d -1 103 -0.287813 4 S d -2
89 -0.257887 4 S py 17 -0.240690 1 Cl py
31 -0.238628 1 Cl d -2 96 -0.230665 4 S py
Vector 47 Occ=0.000000D+00 E= 5.574545D-01
MO Center= -8.6D-01, 2.5D-01, 8.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.629585 2 C pz 66 -2.827133 3 H s
65 -2.565250 3 H s 94 2.460386 4 S s
45 2.355381 2 C s 19 -1.412209 1 Cl px
25 -1.363220 1 Cl pz 93 -1.171909 4 S pz
49 1.123674 2 C s 97 0.974966 4 S pz
Vector 48 Occ=0.000000D+00 E= 5.810237D-01
MO Center= -1.2D+00, 3.5D-01, 1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.496896 2 C s 94 -3.099258 4 S s
22 -2.614395 1 Cl s 19 -2.064826 1 Cl px
21 -1.398591 1 Cl pz 111 1.402950 5 H s
52 -1.319451 2 C pz 25 1.298442 1 Cl pz
45 1.299428 2 C s 46 -0.963648 2 C px
Vector 49 Occ=0.000000D+00 E= 5.826589D-01
MO Center= -1.1D+00, 3.7D-01, 5.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.699795 2 C s 20 1.461151 1 Cl py
94 -1.224157 4 S s 22 -0.939818 1 Cl s
24 -0.858775 1 Cl py 17 -0.559188 1 Cl py
111 0.504631 5 H s 52 -0.454531 2 C pz
45 0.442174 2 C s 21 -0.401802 1 Cl pz
Vector 50 Occ=0.000000D+00 E= 6.168237D-01
MO Center= -1.0D+00, 3.2D-01, 6.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.114782 4 S s 49 -4.478539 2 C s
52 3.300563 2 C pz 66 -2.358947 3 H s
22 1.732545 1 Cl s 97 1.180417 4 S pz
21 -1.100607 1 Cl pz 95 -0.856127 4 S px
65 -0.734639 3 H s 33 -0.612870 1 Cl d 0
Vector 51 Occ=0.000000D+00 E= 6.263955D-01
MO Center= -6.1D-01, 2.0D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.210554 1 Cl py 24 -0.832520 1 Cl py
92 -0.621912 4 S py 17 -0.563571 1 Cl py
32 -0.532684 1 Cl d -1 19 0.438723 1 Cl px
96 0.321057 4 S py 104 -0.297911 4 S d -1
51 0.284845 2 C py 23 -0.275118 1 Cl px
Vector 52 Occ=0.000000D+00 E= 6.400289D-01
MO Center= -4.3D-01, 8.7D-02, 6.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.522093 1 Cl s 49 -3.088341 2 C s
94 2.584274 4 S s 46 2.571415 2 C px
52 2.500125 2 C pz 66 -2.403378 3 H s
93 -1.784499 4 S pz 19 1.660772 1 Cl px
97 1.570622 4 S pz 65 -1.248998 3 H s
Vector 53 Occ=0.000000D+00 E= 6.465421D-01
MO Center= -6.8D-01, 2.3D-01, 5.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.231754 1 Cl py 17 -0.610619 1 Cl py
24 -0.612603 1 Cl py 22 -0.407616 1 Cl s
31 0.372573 1 Cl d -2 49 0.331930 2 C s
43 -0.327218 2 C py 23 -0.295971 1 Cl px
52 -0.280952 2 C pz 104 0.272978 4 S d -1
Vector 54 Occ=0.000000D+00 E= 6.871718D-01
MO Center= 6.7D-01, -2.2D-01, 4.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.450956 3 H s 94 -3.142385 4 S s
111 3.060648 5 H s 48 -1.959007 2 C pz
93 -1.852695 4 S pz 110 -1.812854 5 H s
97 1.714004 4 S pz 78 1.271786 4 S s
52 -1.091018 2 C pz 95 0.886239 4 S px
Vector 55 Occ=0.000000D+00 E= 7.398912D-01
MO Center= 6.0D-01, -2.0D-01, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.592045 1 Cl s 65 -3.471076 3 H s
78 2.811169 4 S s 48 2.179503 2 C pz
50 1.948607 2 C px 49 -1.756848 2 C s
110 -1.533282 5 H s 45 1.350993 2 C s
52 1.196270 2 C pz 94 -1.019852 4 S s
Vector 56 Occ=0.000000D+00 E= 7.525893D-01
MO Center= 4.5D-01, -2.0D-01, 9.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.561744 2 C py 51 -1.160367 2 C py
43 -0.821676 2 C py 96 0.699168 4 S py
24 0.577548 1 Cl py 92 -0.526029 4 S py
46 0.492876 2 C px 20 -0.484253 1 Cl py
50 -0.445960 2 C px 42 -0.279181 2 C px
Vector 57 Occ=0.000000D+00 E= 7.642499D-01
MO Center= -1.1D-01, 2.8D-02, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.471914 1 Cl s 49 -2.360177 2 C s
94 2.159884 4 S s 46 2.142809 2 C px
78 -1.246059 4 S s 21 1.155256 1 Cl pz
111 -1.044438 5 H s 52 0.987975 2 C pz
25 -0.869771 1 Cl pz 19 0.832837 1 Cl px
Vector 58 Occ=0.000000D+00 E= 8.267635D-01
MO Center= 7.4D-01, -2.5D-01, 6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.747234 2 C s 49 -3.472808 2 C s
64 -2.387558 3 H s 22 -2.184435 1 Cl s
48 2.003931 2 C pz 97 1.987499 4 S pz
50 -1.818796 2 C px 94 1.812396 4 S s
66 1.245547 3 H s 93 -1.221239 4 S pz
Vector 59 Occ=0.000000D+00 E= 8.724124D-01
MO Center= -9.6D-02, 2.2D-02, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.855995 4 S s 22 3.510664 1 Cl s
94 -2.633757 4 S s 48 2.231408 2 C pz
50 1.933607 2 C px 77 -1.178953 4 S s
45 -1.112639 2 C s 91 -0.955711 4 S px
97 -0.949850 4 S pz 6 -0.936938 1 Cl s
Vector 60 Occ=0.000000D+00 E= 8.909162D-01
MO Center= 4.5D-01, -1.5D-01, -8.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.655085 2 C s 94 -4.350047 4 S s
45 -3.532754 2 C s 64 2.182356 3 H s
22 -1.989619 1 Cl s 48 -1.962728 2 C pz
78 1.546276 4 S s 95 1.418718 4 S px
109 -1.341755 5 H s 46 -1.174417 2 C px
Vector 61 Occ=0.000000D+00 E= 9.380125D-01
MO Center= 3.3D-01, -7.0D-02, -6.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.012665 2 C py 116 -0.896284 5 H py
104 -0.583204 4 S d -1 20 -0.506968 1 Cl py
51 -0.398247 2 C py 71 -0.392416 3 H py
46 0.334778 2 C px 24 0.326661 1 Cl py
115 -0.306061 5 H px 31 -0.297579 1 Cl d -2
Vector 62 Occ=0.000000D+00 E= 9.494747D-01
MO Center= 4.0D-01, -1.2D-01, -3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.813627 1 Cl s 78 -2.361219 4 S s
49 -2.027132 2 C s 50 1.831353 2 C px
77 1.358843 4 S s 52 -1.192254 2 C pz
111 -1.143652 5 H s 6 -1.010062 1 Cl s
23 0.829015 1 Cl px 91 0.763962 4 S px
Vector 63 Occ=0.000000D+00 E= 9.999868D-01
MO Center= 4.0D-01, -2.7D-01, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -1.707732 4 S s 49 1.682537 2 C s
47 1.150317 2 C py 52 -0.913143 2 C pz
48 0.807858 2 C pz 45 -0.752440 2 C s
92 -0.747459 4 S py 116 0.744272 5 H py
22 -0.674494 1 Cl s 71 -0.650146 3 H py
Vector 64 Occ=0.000000D+00 E= 1.002377D+00
MO Center= 2.1D-01, 6.2D-02, 3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -6.444990 4 S s 49 6.341535 2 C s
52 -3.246179 2 C pz 45 -2.978233 2 C s
22 -2.578365 1 Cl s 48 2.424320 2 C pz
78 2.276236 4 S s 95 1.832660 4 S px
66 1.338267 3 H s 41 1.318461 2 C s
Vector 65 Occ=0.000000D+00 E= 1.024855D+00
MO Center= 5.3D-01, -1.3D-01, -8.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.906946 2 C s 22 -4.027694 1 Cl s
78 -3.134445 4 S s 45 2.420986 2 C s
94 -1.528077 4 S s 91 1.512083 4 S px
23 -1.118611 1 Cl px 110 1.116875 5 H s
77 1.065316 4 S s 117 0.899754 5 H pz
Vector 66 Occ=0.000000D+00 E= 1.147829D+00
MO Center= 1.2D-02, -6.0D-02, 7.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.357208 1 Cl s 46 1.779086 2 C px
78 -1.645876 4 S s 48 -1.465980 2 C pz
49 -1.391148 2 C s 5 1.256473 1 Cl s
50 1.213161 2 C px 23 1.136916 1 Cl px
70 -0.887968 3 H px 93 -0.826436 4 S pz
Vector 67 Occ=0.000000D+00 E= 1.162014D+00
MO Center= 1.9D-01, -6.3D-02, 5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.987579 2 C d -2 62 0.723142 2 C d 2
104 -0.523514 4 S d -1 20 0.499581 1 Cl py
31 0.486893 1 Cl d -2 59 -0.481414 2 C d -1
35 0.360760 1 Cl d 2 92 -0.267948 4 S py
24 -0.245581 1 Cl py 89 -0.195794 4 S py
Vector 68 Occ=0.000000D+00 E= 1.249402D+00
MO Center= 3.6D-01, -2.3D-01, 5.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.245385 4 S s 45 -2.730953 2 C s
46 -2.010754 2 C px 48 1.695377 2 C pz
64 1.335191 3 H s 6 -1.264251 1 Cl s
22 1.067496 1 Cl s 60 -1.017832 2 C d 0
93 0.993460 4 S pz 65 -0.945989 3 H s
Vector 69 Occ=0.000000D+00 E= 1.251796D+00
MO Center= 4.1D-01, -8.0D-02, 5.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.726235 4 S s 45 -2.256451 2 C s
46 -1.607251 2 C px 48 1.435143 2 C pz
71 -1.169622 3 H py 64 1.143105 3 H s
6 -1.101221 1 Cl s 59 1.078894 2 C d -1
49 0.917995 2 C s 22 0.823541 1 Cl s
Vector 70 Occ=0.000000D+00 E= 1.344920D+00
MO Center= -5.7D-01, 1.7D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.232843 1 Cl s 49 3.022908 2 C s
22 -2.887448 1 Cl s 46 2.375671 2 C px
5 -2.095226 1 Cl s 45 -1.899647 2 C s
52 1.774097 2 C pz 19 1.760982 1 Cl px
65 -1.544840 3 H s 94 1.467741 4 S s
Vector 71 Occ=0.000000D+00 E= 1.429816D+00
MO Center= 6.4D-02, -2.3D-03, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.968383 2 C s 6 -3.875545 1 Cl s
78 -3.297287 4 S s 110 1.689043 5 H s
46 -1.636174 2 C px 19 -1.544984 1 Cl px
109 1.451267 5 H s 22 1.419333 1 Cl s
88 1.367337 4 S px 115 1.337256 5 H px
Vector 72 Occ=0.000000D+00 E= 1.452728D+00
MO Center= 3.7D-01, -8.3D-02, -6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.242031 2 C s 49 -2.147080 2 C s
6 -2.119908 1 Cl s 22 1.986637 1 Cl s
110 -1.985343 5 H s 109 -1.882046 5 H s
90 -1.866978 4 S pz 117 -1.655502 5 H pz
52 1.453689 2 C pz 115 -1.393775 5 H px
Vector 73 Occ=0.000000D+00 E= 1.515988D+00
MO Center= 2.6D-01, -1.2D-01, 7.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.148683 4 S s 49 -2.719898 2 C s
90 -2.336413 4 S pz 45 2.309518 2 C s
61 1.943730 2 C d 1 52 1.839448 2 C pz
48 -1.670557 2 C pz 60 1.661588 2 C d 0
78 -1.448833 4 S s 106 -1.321713 4 S d 1
Vector 74 Occ=0.000000D+00 E= 1.613083D+00
MO Center= 6.8D-01, -2.9D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.468842 3 H s 45 4.346974 2 C s
65 -3.333164 3 H s 48 2.707679 2 C pz
72 2.714045 3 H pz 49 -2.156094 2 C s
22 1.799650 1 Cl s 44 1.679580 2 C pz
41 1.579014 2 C s 60 1.451173 2 C d 0
Vector 75 Occ=0.000000D+00 E= 1.814600D+00
MO Center= 1.2D+00, -3.8D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.941332 4 S py 86 -1.694888 4 S py
92 -1.221980 4 S py 88 0.679899 4 S px
96 0.654374 4 S py 85 -0.597558 4 S px
91 -0.429499 4 S px 83 0.386682 4 S py
95 0.238504 4 S px 59 0.228038 2 C d -1
Vector 76 Occ=0.000000D+00 E= 1.942236D+00
MO Center= 1.3D+00, -4.3D-01, -7.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.970782 4 S px 78 -2.026770 4 S s
109 1.850993 5 H s 85 -1.582542 4 S px
90 1.566543 4 S pz 94 1.428522 4 S s
45 1.411679 2 C s 64 -1.182574 3 H s
89 -1.143298 4 S py 49 -0.970548 2 C s
Vector 77 Occ=0.000000D+00 E= 2.060396D+00
MO Center= 1.1D+00, -3.6D-01, -7.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.700905 4 S s 49 -3.478367 2 C s
90 -3.097814 4 S pz 45 2.796037 2 C s
78 -2.368007 4 S s 52 1.989209 2 C pz
87 1.630171 4 S pz 48 -1.477934 2 C pz
88 1.156843 4 S px 111 -1.120362 5 H s
Vector 78 Occ=0.000000D+00 E= 2.305411D+00
MO Center= 9.2D-01, -2.9D-01, -6.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.650931 1 Cl py 14 0.629390 1 Cl py
98 0.625691 4 S d -2 99 0.574872 4 S d -1
102 0.554613 4 S d 2 103 -0.487154 4 S d -2
104 -0.437258 4 S d -1 107 -0.426200 4 S d 2
20 0.405971 1 Cl py 8 -0.252592 1 Cl py
Vector 79 Occ=0.000000D+00 E= 2.333568D+00
MO Center= 1.1D+00, -3.6D-01, -7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.239389 4 S s 109 -1.124598 5 H s
45 -0.981649 2 C s 106 -0.671662 4 S d 1
102 -0.559120 4 S d 2 107 0.554138 4 S d 2
88 -0.528711 4 S px 100 -0.527165 4 S d 0
101 0.529228 4 S d 1 64 0.490505 3 H s
Vector 80 Occ=0.000000D+00 E= 2.359104D+00
MO Center= 1.2D+00, -3.6D-01, -8.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.870285 4 S d -1 104 -0.743136 4 S d -1
98 -0.506629 4 S d -2 103 0.432986 4 S d -2
47 0.366096 2 C py 102 -0.353164 4 S d 2
107 0.298242 4 S d 2 101 -0.289885 4 S d 1
106 0.256545 4 S d 1 17 0.248624 1 Cl py
Vector 81 Occ=0.000000D+00 E= 2.386850D+00
MO Center= -1.0D+00, 3.3D-01, 4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.889699 1 Cl py 14 1.737825 1 Cl py
20 1.083684 1 Cl py 8 -0.681397 1 Cl py
16 -0.639743 1 Cl px 13 0.588157 1 Cl px
24 -0.525667 1 Cl py 19 0.366919 1 Cl px
98 -0.296883 4 S d -2 103 0.248524 4 S d -2
Vector 82 Occ=0.000000D+00 E= 2.413061D+00
MO Center= -6.0D-01, 2.0D-01, 9.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.807859 1 Cl pz 15 -1.627582 1 Cl pz
109 1.237548 5 H s 21 -1.206464 1 Cl pz
49 -1.193576 2 C s 90 1.142935 4 S pz
22 1.086557 1 Cl s 106 0.874818 4 S d 1
48 0.805337 2 C pz 25 0.666251 1 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.454535D+00
MO Center= 5.0D-02, -2.4D-02, -5.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.715844 1 Cl s 64 1.440534 3 H s
94 1.389236 4 S s 16 -1.181905 1 Cl px
52 1.090606 2 C pz 49 -0.937587 2 C s
50 0.940842 2 C px 13 0.920285 1 Cl px
65 -0.913374 3 H s 18 -0.889513 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.483875D+00
MO Center= -1.3D+00, 4.2D-01, 5.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.038881 1 Cl d -1 32 -0.688612 1 Cl d -1
29 -0.333497 1 Cl d 1 34 0.223599 1 Cl d 1
59 0.188981 2 C d -1 89 0.186992 4 S py
22 0.130829 1 Cl s 49 -0.123128 2 C s
71 -0.117438 3 H py 94 0.109828 4 S s
Vector 85 Occ=0.000000D+00 E= 2.491802D+00
MO Center= -1.0D+00, 3.2D-01, 3.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.066449 4 S s 49 -1.828894 2 C s
45 1.172341 2 C s 52 1.142456 2 C pz
28 0.884346 1 Cl d 0 90 -0.854332 4 S pz
78 -0.788851 4 S s 46 0.658395 2 C px
66 -0.591328 3 H s 33 -0.587362 1 Cl d 0
Vector 86 Occ=0.000000D+00 E= 2.521069D+00
MO Center= 3.1D-02, -1.6D-02, -5.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.621413 5 H s 90 1.534607 4 S pz
49 -1.243801 2 C s 64 -1.222735 3 H s
106 1.019372 4 S d 1 46 -0.846634 2 C px
66 0.803739 3 H s 93 0.748129 4 S pz
105 0.735198 4 S d 0 44 0.711779 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.568542D+00
MO Center= -9.4D-01, 3.0D-01, 3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.069260 1 Cl s 49 -1.930632 2 C s
45 1.359983 2 C s 16 -1.233633 1 Cl px
78 -1.209409 4 S s 94 1.167216 4 S s
13 0.951624 1 Cl px 50 0.916746 2 C px
19 0.751475 1 Cl px 52 0.721283 2 C pz
Vector 88 Occ=0.000000D+00 E= 2.606605D+00
MO Center= -1.3D+00, 4.0D-01, 5.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.878930 1 Cl d -2 31 -0.759750 1 Cl d -2
30 0.663355 1 Cl d 2 35 -0.572782 1 Cl d 2
47 0.472856 2 C py 58 -0.260807 2 C d -2
20 -0.242675 1 Cl py 62 -0.202388 2 C d 2
46 0.155822 2 C px 17 -0.146270 1 Cl py
Vector 89 Occ=0.000000D+00 E= 2.672561D+00
MO Center= -3.9D-01, 1.5D-01, -2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.482449 5 H s 90 1.604791 4 S pz
45 -1.542788 2 C s 64 1.101031 3 H s
108 -1.002941 5 H s 110 -0.917599 5 H s
46 -0.818217 2 C px 48 0.715833 2 C pz
29 -0.673298 1 Cl d 1 106 0.654908 4 S d 1
Vector 90 Occ=0.000000D+00 E= 2.738609D+00
MO Center= 2.0D-01, -2.2D-02, -7.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.042411 4 S s 109 -2.614899 5 H s
49 2.079460 2 C s 94 -1.454474 4 S s
88 -1.416707 4 S px 45 -1.394356 2 C s
46 -1.329214 2 C px 48 1.279108 2 C pz
108 1.221959 5 H s 110 0.892623 5 H s
Vector 91 Occ=0.000000D+00 E= 2.882048D+00
MO Center= 2.8D-01, -1.2D-01, 6.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.508523 2 C py 39 -1.234092 2 C py
47 -0.915108 2 C py 42 0.515652 2 C px
51 0.500793 2 C py 45 -0.420176 2 C s
38 -0.375403 2 C px 78 0.368374 4 S s
6 0.356980 1 Cl s 17 -0.328930 1 Cl py
Vector 92 Occ=0.000000D+00 E= 2.887117D+00
MO Center= -3.7D-01, 1.0D-01, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.825516 2 C s 78 -2.461750 4 S s
6 -2.179307 1 Cl s 48 -1.877573 2 C pz
16 -1.433896 1 Cl px 46 -1.420859 2 C px
88 1.321179 4 S px 64 1.210498 3 H s
13 0.918897 1 Cl px 22 -0.795974 1 Cl s
Vector 93 Occ=0.000000D+00 E= 2.975524D+00
MO Center= 2.4D-01, -1.2D-01, 1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.744043 2 C s 49 -4.522829 2 C s
64 -4.423869 3 H s 94 2.056302 4 S s
6 -1.621641 1 Cl s 90 -1.554016 4 S pz
72 1.519651 3 H pz 63 1.335360 3 H s
16 -1.176377 1 Cl px 48 1.159420 2 C pz
Vector 94 Occ=0.000000D+00 E= 3.357910D+00
MO Center= 2.3D-01, -1.1D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.025423 1 Cl s 42 1.731255 2 C px
16 1.604360 1 Cl px 90 -1.217818 4 S pz
44 -1.055414 2 C pz 38 -1.003071 2 C px
46 0.997094 2 C px 22 -0.948520 1 Cl s
60 0.886466 2 C d 0 49 0.880148 2 C s
Vector 95 Occ=0.000000D+00 E= 3.384836D+00
MO Center= 3.4D-01, -1.5D-01, 7.3D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.846818 2 C d -1 59 -0.590434 2 C d -1
68 0.451945 3 H py 53 0.356685 2 C d -2
47 0.349707 2 C py 57 0.332715 2 C d 2
56 -0.320308 2 C d 1 58 -0.238418 2 C d -2
61 0.235201 2 C d 1 43 -0.222333 2 C py
Vector 96 Occ=0.000000D+00 E= 3.418692D+00
MO Center= 3.9D-01, -1.6D-01, 7.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.377879 3 H s 45 -1.729685 2 C s
6 1.214346 1 Cl s 52 1.034922 2 C pz
94 1.027871 4 S s 44 -0.988681 2 C pz
65 -0.826936 3 H s 16 0.798714 1 Cl px
66 -0.801528 3 H s 61 0.741706 2 C d 1
Vector 97 Occ=0.000000D+00 E= 3.505069D+00
MO Center= 3.1D-01, -1.4D-01, 6.5D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.831837 2 C d -2 57 0.604344 2 C d 2
58 -0.565196 2 C d -2 54 -0.519071 2 C d -1
62 -0.406371 2 C d 2 59 0.371884 2 C d -1
20 -0.190173 1 Cl py 104 0.172970 4 S d -1
56 0.134567 2 C d 1 89 0.128685 4 S py
Vector 98 Occ=0.000000D+00 E= 3.565033D+00
MO Center= 2.7D-01, -1.2D-01, 5.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.666701 3 H s 44 2.636614 2 C pz
72 1.388234 3 H pz 42 1.364074 2 C px
6 1.227994 1 Cl s 40 -1.181026 2 C pz
60 1.094053 2 C d 0 16 1.007303 1 Cl px
45 0.959767 2 C s 65 -0.859463 3 H s
Vector 99 Occ=0.000000D+00 E= 3.641801D+00
MO Center= 2.4D-01, -1.1D-01, 6.6D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.067246 2 C d 1 49 1.059976 2 C s
57 -0.725363 2 C d 2 56 -0.688590 2 C d 1
90 -0.632024 4 S pz 64 0.543937 3 H s
53 0.517430 2 C d -2 62 0.482349 2 C d 2
44 -0.433584 2 C pz 65 -0.427532 3 H s
Vector 100 Occ=0.000000D+00 E= 3.716678D+00
MO Center= 2.7D-01, -1.3D-01, 7.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.477940 4 S s 61 -1.038365 2 C d 1
48 0.927652 2 C pz 45 -0.915364 2 C s
94 -0.918959 4 S s 60 -0.897708 2 C d 0
46 -0.833806 2 C px 55 0.708971 2 C d 0
88 -0.654662 4 S px 56 0.616187 2 C d 1
Vector 101 Occ=0.000000D+00 E= 3.830969D+00
MO Center= 2.7D-01, 1.2D-02, -1.7D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.164146 5 H py 116 -0.769264 5 H py
112 0.425284 5 H px 115 -0.280479 5 H px
92 0.240214 4 S py 49 0.126317 2 C s
68 0.105648 3 H py 91 0.101111 4 S px
94 -0.098740 4 S s 96 -0.098143 4 S py
Vector 102 Occ=0.000000D+00 E= 3.936388D+00
MO Center= 2.7D-01, 1.1D-02, -1.6D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.059208 4 S s 112 1.053032 5 H px
115 -0.895634 5 H px 49 0.807717 2 C s
114 -0.575301 5 H pz 45 -0.507640 2 C s
88 -0.497686 4 S px 94 -0.495643 4 S s
64 0.447081 3 H s 65 -0.444916 3 H s
Vector 103 Occ=0.000000D+00 E= 4.074535D+00
MO Center= 3.0D-01, -1.5D-02, -1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.451282 2 C s 78 -1.190895 4 S s
110 1.170595 5 H s 117 1.122431 5 H pz
114 -1.069522 5 H pz 22 -1.012549 1 Cl s
64 0.788864 3 H s 115 0.702219 5 H px
44 -0.611780 2 C pz 112 -0.547546 5 H px
Vector 104 Occ=0.000000D+00 E= 4.093892D+00
MO Center= 6.5D-01, -2.8D-01, 1.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.109744 3 H py 71 -0.910995 3 H py
54 -0.444270 2 C d -1 47 0.410033 2 C py
59 0.402941 2 C d -1 67 0.327237 3 H px
70 -0.278839 3 H px 53 -0.162163 2 C d -2
49 0.151764 2 C s 58 0.143550 2 C d -2
Vector 105 Occ=0.000000D+00 E= 4.187605D+00
MO Center= 6.2D-01, -2.6D-01, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.052777 3 H px 78 -1.031972 4 S s
46 0.963773 2 C px 67 0.965187 3 H px
94 -0.697261 4 S s 48 -0.575016 2 C pz
60 -0.537889 2 C d 0 69 -0.508336 3 H pz
6 0.463320 1 Cl s 49 0.460311 2 C s
Vector 106 Occ=0.000000D+00 E= 4.910896D+00
MO Center= 5.9D-01, -2.5D-01, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.802473 2 C s 65 -1.458228 3 H s
69 -1.172611 3 H pz 94 0.810289 4 S s
52 0.695896 2 C pz 44 -0.683694 2 C pz
22 0.665038 1 Cl s 72 0.653934 3 H pz
55 -0.619993 2 C d 0 49 -0.516573 2 C s
Vector 107 Occ=0.000000D+00 E= 7.988200D+00
MO Center= 1.2D+00, -3.7D-01, -8.4D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.025164 4 S s 75 -2.555251 4 S s
77 -1.903250 4 S s 78 0.813232 4 S s
111 0.470138 5 H s 74 0.452821 4 S s
88 0.451857 4 S px 109 0.405709 5 H s
52 0.378858 2 C pz 91 -0.338796 4 S px
Vector 108 Occ=0.000000D+00 E= 9.821147D+00
MO Center= -1.4D+00, 4.3D-01, 5.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.201268 1 Cl s 3 -2.676725 1 Cl s
22 -2.135244 1 Cl s 5 -2.098969 1 Cl s
6 1.851977 1 Cl s 49 1.810742 2 C s
45 -0.950763 2 C s 23 -0.765601 1 Cl px
50 -0.739903 2 C px 19 0.490610 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.726319D+01
MO Center= 1.2D+00, -3.8D-01, -8.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.296131 4 S py 80 -1.139674 4 S py
86 -0.898135 4 S py 89 0.562669 4 S py
82 0.462010 4 S px 79 -0.406241 4 S px
85 -0.320139 4 S px 92 -0.320456 4 S py
88 0.199973 4 S px 96 0.175401 4 S py
Vector 110 Occ=0.000000D+00 E= 1.740913D+01
MO Center= 1.2D+00, -3.8D-01, -8.3D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.098058 4 S px 79 -0.955030 4 S px
85 -0.820152 4 S px 88 0.761016 4 S px
84 0.744902 4 S pz 81 -0.647569 4 S pz
87 -0.562476 4 S pz 90 0.560638 4 S pz
83 -0.431677 4 S py 109 0.411144 5 H s
Vector 111 Occ=0.000000D+00 E= 1.754846D+01
MO Center= 1.2D+00, -3.8D-01, -8.3D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.422448 4 S s 49 -1.215664 2 C s
84 -1.193330 4 S pz 45 1.100557 2 C s
81 1.026344 4 S pz 90 -1.029340 4 S pz
78 -0.990615 4 S s 87 0.963733 4 S pz
82 0.731006 4 S px 79 -0.629064 4 S px
Vector 112 Occ=0.000000D+00 E= 2.361379D+01
MO Center= 3.0D-01, -1.3D-01, 6.4D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.200887 2 C s 36 2.025480 2 C s
64 -0.681539 3 H s 41 0.666317 2 C s
94 -0.434853 4 S s 49 0.415275 2 C s
48 0.306549 2 C pz 44 0.266315 2 C pz
72 0.265059 3 H pz 52 -0.245496 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.583481D+01
MO Center= -1.3D+00, 4.3D-01, 5.8D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.258220 1 Cl py 8 3.226776 1 Cl py
14 -2.292366 1 Cl py 17 1.197702 1 Cl py
10 1.099430 1 Cl px 7 1.088821 1 Cl px
13 -0.773557 1 Cl px 20 -0.570679 1 Cl py
16 0.404384 1 Cl px 24 0.293265 1 Cl py
Vector 114 Occ=0.000000D+00 E= 2.600939D+01
MO Center= -1.3D+00, 4.3D-01, 5.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.454323 1 Cl pz 9 3.426638 1 Cl pz
15 -2.464367 1 Cl pz 18 1.349134 1 Cl pz
21 -0.654927 1 Cl pz 25 0.367728 1 Cl pz
111 0.295789 5 H s 66 -0.282826 3 H s
22 0.186482 1 Cl s 97 0.181337 4 S pz
Vector 115 Occ=0.000000D+00 E= 2.697331D+01
MO Center= -1.3D+00, 4.1D-01, 5.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.357813 1 Cl px 10 3.354082 1 Cl px
13 -2.592993 1 Cl px 16 1.848667 1 Cl px
45 -1.413535 2 C s 49 1.315053 2 C s
6 1.307023 1 Cl s 8 -1.130242 1 Cl py
11 -1.128977 1 Cl py 14 0.872904 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.885004D+02
MO Center= 1.2D+00, -3.8D-01, -8.4D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.881168 4 S s 73 -1.538601 4 S s
75 -1.367348 4 S s 76 0.913949 4 S s
77 -0.412555 4 S s 78 0.186760 4 S s
111 0.102759 5 H s 88 0.087607 4 S px
109 0.081675 5 H s 52 0.076417 2 C pz
Vector 117 Occ=0.000000D+00 E= 2.151207D+02
MO Center= -1.3D+00, 4.3D-01, 5.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.919036 1 Cl s 1 -1.542377 1 Cl s
3 -1.458506 1 Cl s 4 0.999508 1 Cl s
22 -0.492188 1 Cl s 5 -0.475847 1 Cl s
6 0.417187 1 Cl s 49 0.412125 2 C s
45 -0.208638 2 C s 23 -0.174857 1 Cl px
center of mass
--------------
x = -0.07996810 y = 0.01854888 z = 0.01617794
moments of inertia (a.u.)
------------------
199.318517951456 127.157479727662 202.918648017098
127.157479727662 560.652416182439 -61.716115612282
202.918648017098 -61.716115612282 442.070661853639
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.405637 0.313608 0.313608 -1.032853
1 0 1 0 0.135428 0.033473 0.033473 0.068482
1 0 0 1 -0.212552 -0.106901 -0.106901 0.001249
2 2 0 0 -34.499871 -116.807359 -116.807359 199.114847
2 1 1 0 0.291204 31.678543 31.678543 -63.065881
2 1 0 1 3.602549 51.302208 51.302208 -99.001867
2 0 2 0 -33.073587 -26.569507 -26.569507 20.065427
2 0 1 1 -1.146028 -15.339282 -15.339282 29.532537
2 0 0 2 -30.100831 -59.441470 -59.441470 88.782109
Line search:
step= 1.00 grad=-5.2D-03 hess= 1.6D-03 energy= -897.264023 mode=downhill
new step= 1.61 predicted energy= -897.264616
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.37143502 0.43255168 0.57942658
2 C 6.0000 0.30262609 -0.13382803 0.64308296
3 H 1.0000 0.73915555 -0.31553375 1.61412680
4 S 16.0000 1.22475109 -0.38696377 -0.84915087
5 H 1.0000 0.28551303 0.01369802 -1.73465792
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 126.8391424911
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.6590904400 0.1080059261 0.0034102945
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 177.1
Time prior to 1st pass: 177.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2644355941 -1.02D+03 1.31D-03 1.75D-03 177.9
d= 0,ls=0.0,diis 2 -897.2647422676 -3.07D-04 3.80D-04 1.55D-04 178.6
d= 0,ls=0.0,diis 3 -897.2647308990 1.14D-05 3.97D-04 2.48D-04 179.4
d= 0,ls=0.0,diis 4 -897.2647565515 -2.57D-05 2.10D-04 3.26D-05 180.2
d= 0,ls=0.0,diis 5 -897.2647613496 -4.80D-06 6.74D-05 1.22D-06 180.9
d= 0,ls=0.0,diis 6 -897.2647615069 -1.57D-07 7.60D-06 5.61D-08 181.7
Total DFT energy = -897.264761506865
One electron energy = -1498.736958239143
Coulomb energy = 534.455103040384
Exchange-Corr. energy = -59.822048799226
Nuclear repulsion energy = 126.839142491120
Numeric. integr. density = 42.000002480390
Total iterative time = 4.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.005000D+02
MO Center= -1.4D+00, 4.3D-01, 5.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653732 1 Cl s 1 0.411804 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785848D+01
MO Center= 1.2D+00, -3.9D-01, -8.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654012 4 S s 73 0.411092 4 S s
Vector 3 Occ=2.000000D+00 E=-9.692076D+00
MO Center= 3.0D-01, -1.3D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563470 2 C s 37 0.462450 2 C s
Vector 4 Occ=2.000000D+00 E=-8.990647D+00
MO Center= -1.4D+00, 4.3D-01, 5.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610163 1 Cl s 3 0.496276 1 Cl s
2 -0.326386 1 Cl s 1 -0.121772 1 Cl s
5 0.062760 1 Cl s 22 0.034526 1 Cl s
6 -0.030482 1 Cl s 49 -0.026781 2 C s
Vector 5 Occ=2.000000D+00 E=-7.491364D+00
MO Center= 1.2D+00, -3.9D-01, -8.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592806 4 S s 75 0.515766 4 S s
74 -0.319545 4 S s 73 -0.119591 4 S s
77 0.057741 4 S s
Vector 6 Occ=2.000000D+00 E=-6.816833D+00
MO Center= -1.4D+00, 4.3D-01, 5.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.164489 1 Cl px 8 -0.400351 1 Cl py
10 0.314155 1 Cl px 11 -0.108006 1 Cl py
13 0.051610 1 Cl px 9 0.031544 1 Cl pz
Vector 7 Occ=2.000000D+00 E=-6.807357D+00
MO Center= -1.4D+00, 4.3D-01, 5.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.229164 1 Cl pz 12 0.331516 1 Cl pz
8 -0.063614 1 Cl py 7 -0.055165 1 Cl px
15 0.054082 1 Cl pz
Vector 8 Occ=2.000000D+00 E=-6.806119D+00
MO Center= -1.4D+00, 4.3D-01, 5.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.163466 1 Cl py 7 0.397884 1 Cl px
11 0.313785 1 Cl py 10 0.107309 1 Cl px
9 0.078069 1 Cl pz 14 0.051099 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.514246D+00
MO Center= 1.2D+00, -3.9D-01, -8.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.677328 4 S pz 81 0.361973 4 S pz
82 0.166884 4 S px 83 -0.112603 4 S py
79 0.089158 4 S px 80 -0.060163 4 S py
87 0.059878 4 S pz
Vector 10 Occ=2.000000D+00 E=-5.509969D+00
MO Center= 1.2D+00, -3.9D-01, -8.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.642064 4 S px 79 0.343219 4 S px
83 -0.221534 4 S py 84 -0.194965 4 S pz
80 -0.118421 4 S py 81 -0.104248 4 S pz
85 0.056315 4 S px
Vector 11 Occ=2.000000D+00 E=-5.502778D+00
MO Center= 1.2D+00, -3.9D-01, -8.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.661797 4 S py 80 0.353849 4 S py
82 0.243529 4 S px 79 0.130210 4 S px
86 0.056476 4 S py 84 0.050005 4 S pz
81 0.026740 4 S pz
Vector 12 Occ=2.000000D+00 E=-5.802535D-01
MO Center= -8.5D-01, 2.6D-01, 4.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.527410 1 Cl s 6 0.498339 1 Cl s
4 -0.350780 1 Cl s 41 0.198396 2 C s
3 -0.190414 1 Cl s 77 0.146298 4 S s
22 -0.133960 1 Cl s 2 0.093887 1 Cl s
78 0.094055 4 S s 49 0.088084 2 C s
Vector 13 Occ=2.000000D+00 E=-4.924854D-01
MO Center= 6.2D-01, -1.9D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.554363 4 S s 78 0.343753 4 S s
76 -0.309065 4 S s 5 -0.243869 1 Cl s
6 -0.235016 1 Cl s 75 -0.183492 4 S s
4 0.158687 1 Cl s 41 0.132563 2 C s
109 0.103659 5 H s 45 0.088169 2 C s
Vector 14 Occ=2.000000D+00 E=-3.313276D-01
MO Center= 2.1D-01, -8.2D-02, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.361236 2 C s 45 0.258387 2 C s
6 -0.227229 1 Cl s 77 -0.212906 4 S s
5 -0.194323 1 Cl s 90 0.158209 4 S pz
64 0.155217 3 H s 78 -0.155784 4 S s
16 0.140045 1 Cl px 37 -0.134541 2 C s
Vector 15 Occ=2.000000D+00 E=-2.106884D-01
MO Center= -8.8D-02, 3.0D-02, -5.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.309727 1 Cl px 90 -0.219325 4 S pz
7 -0.198200 1 Cl px 42 -0.170976 2 C px
78 -0.167923 4 S s 109 0.158320 5 H s
6 -0.148786 1 Cl s 19 0.147136 1 Cl px
88 -0.147239 4 S px 13 0.143601 1 Cl px
Vector 16 Occ=2.000000D+00 E=-1.806791D-01
MO Center= 3.2D-01, -1.2D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.270904 4 S pz 44 -0.235871 2 C pz
64 -0.207731 3 H s 18 -0.188268 1 Cl pz
40 -0.167915 2 C pz 63 -0.136352 3 H s
87 0.136747 4 S pz 9 0.119862 1 Cl pz
48 -0.108158 2 C pz 109 -0.107097 5 H s
Vector 17 Occ=2.000000D+00 E=-1.320413D-01
MO Center= 4.9D-01, -1.6D-01, -3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.309013 4 S px 78 0.304674 4 S s
16 0.229863 1 Cl px 77 0.223239 4 S s
109 -0.176054 5 H s 85 0.171184 4 S px
18 0.165545 1 Cl pz 7 -0.145854 1 Cl px
42 -0.130764 2 C px 91 0.128859 4 S px
Vector 18 Occ=2.000000D+00 E=-1.132360D-01
MO Center= -8.4D-01, 2.6D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.446020 1 Cl py 8 -0.277062 1 Cl py
20 0.267466 1 Cl py 14 0.204418 1 Cl py
16 0.160156 1 Cl px 89 0.148806 4 S py
43 0.139004 2 C py 7 -0.099663 1 Cl px
47 0.098201 2 C py 19 0.095482 1 Cl px
Vector 19 Occ=2.000000D+00 E=-7.654275D-02
MO Center= -7.6D-01, 2.3D-01, 3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.493631 1 Cl pz 21 0.345548 1 Cl pz
9 -0.307302 1 Cl pz 15 0.231089 1 Cl pz
88 -0.201140 4 S px 90 0.108320 4 S pz
85 -0.104613 4 S px 44 -0.098147 2 C pz
91 -0.093216 4 S px 78 -0.081626 4 S s
Vector 20 Occ=2.000000D+00 E=-4.925895D-02
MO Center= 6.6D-01, -2.1D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.457684 4 S py 92 0.250853 4 S py
17 -0.243106 1 Cl py 86 0.223955 4 S py
20 -0.172768 1 Cl py 88 0.169893 4 S px
83 -0.156569 4 S py 8 0.150067 1 Cl py
14 -0.113793 1 Cl py 91 0.094336 4 S px
Vector 21 Occ=2.000000D+00 E= 9.954905D-02
MO Center= 3.4D-01, -1.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.578978 2 C py 47 0.385978 2 C py
43 0.319489 2 C py 96 -0.319776 4 S py
24 -0.259874 1 Cl py 89 -0.224981 4 S py
39 0.212004 2 C py 50 0.207049 2 C px
92 -0.194447 4 S py 17 -0.168196 1 Cl py
Vector 22 Occ=0.000000D+00 E= 1.143451D-01
MO Center= 6.2D-01, -9.1D-02, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.423125 4 S s 111 -3.112570 5 H s
49 -2.248812 2 C s 66 -1.895014 3 H s
22 1.722606 1 Cl s 95 -1.616048 4 S px
52 1.603348 2 C pz 50 0.699595 2 C px
23 0.591362 1 Cl px 96 0.581324 4 S py
Vector 23 Occ=0.000000D+00 E= 1.252801D-01
MO Center= 1.1D+00, -4.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.422289 2 C s 66 -3.958562 3 H s
52 1.265345 2 C pz 111 1.230530 5 H s
94 -1.026022 4 S s 50 0.521850 2 C px
95 0.416237 4 S px 22 -0.367260 1 Cl s
97 -0.348526 4 S pz 23 -0.341299 1 Cl px
Vector 24 Occ=0.000000D+00 E= 1.349476D-01
MO Center= -7.6D-01, 2.4D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.909763 2 C s 22 3.637969 1 Cl s
66 -2.524199 3 H s 52 1.936685 2 C pz
50 1.788643 2 C px 94 1.760573 4 S s
23 1.671545 1 Cl px 95 -0.771709 4 S px
111 0.683389 5 H s 51 -0.659365 2 C py
Vector 25 Occ=0.000000D+00 E= 1.482505D-01
MO Center= 2.5D-01, -3.1D-02, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.675888 4 S s 22 -2.237649 1 Cl s
97 1.930086 4 S pz 66 -1.611019 3 H s
52 1.552940 2 C pz 95 -1.431401 4 S px
23 -1.412520 1 Cl px 50 -1.405102 2 C px
111 0.829117 5 H s 91 0.584908 4 S px
Vector 26 Occ=0.000000D+00 E= 1.712992D-01
MO Center= 1.2D+00, -4.0D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.868757 4 S py 92 -1.029983 4 S py
95 0.615375 4 S px 51 -0.402068 2 C py
91 -0.337356 4 S px 24 0.314148 1 Cl py
20 -0.201593 1 Cl py 50 -0.137902 2 C px
23 0.133275 1 Cl px 86 -0.116198 4 S py
Vector 27 Occ=0.000000D+00 E= 1.783241D-01
MO Center= 1.7D+00, -5.8D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.098124 4 S s 97 2.392577 4 S pz
66 -2.143280 3 H s 50 -1.501708 2 C px
52 1.306738 2 C pz 95 1.195931 4 S px
22 -1.111696 1 Cl s 23 -0.695811 1 Cl px
91 -0.694259 4 S px 25 -0.689488 1 Cl pz
Vector 28 Occ=0.000000D+00 E= 2.074416D-01
MO Center= -6.0D-01, 2.3D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.727462 2 C s 94 -2.747765 4 S s
97 -2.462629 4 S pz 111 -1.717231 5 H s
52 -1.615148 2 C pz 110 1.370782 5 H s
93 1.086769 4 S pz 25 1.060884 1 Cl pz
45 -0.804280 2 C s 23 -0.787039 1 Cl px
Vector 29 Occ=0.000000D+00 E= 2.084171D-01
MO Center= -1.3D+00, 3.5D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.568921 1 Cl py 96 -0.927422 4 S py
20 -0.697915 1 Cl py 23 0.603911 1 Cl px
94 -0.480116 4 S s 92 0.353876 4 S py
19 -0.292730 1 Cl px 111 0.251977 5 H s
95 -0.249082 4 S px 66 0.154126 3 H s
Vector 30 Occ=0.000000D+00 E= 2.139207D-01
MO Center= 6.0D-01, -2.0D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 11.059633 4 S s 49 -3.867352 2 C s
52 3.699820 2 C pz 66 -2.961918 3 H s
50 -2.747241 2 C px 97 1.859997 4 S pz
22 -1.828344 1 Cl s 95 -1.588994 4 S px
111 -1.593610 5 H s 110 -0.957913 5 H s
Vector 31 Occ=0.000000D+00 E= 2.294156D-01
MO Center= 2.5D-01, -7.5D-02, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.188988 2 C s 22 -2.374348 1 Cl s
94 -2.334652 4 S s 97 -1.787376 4 S pz
25 -1.688408 1 Cl pz 95 1.695702 4 S px
50 -1.418015 2 C px 78 1.202849 4 S s
45 -1.109038 2 C s 23 -0.892777 1 Cl px
Vector 32 Occ=0.000000D+00 E= 2.365177D-01
MO Center= 2.1D-01, 1.9D-02, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.006069 4 S s 111 -4.986055 5 H s
49 -2.494519 2 C s 95 -2.452321 4 S px
52 2.165265 2 C pz 51 1.589889 2 C py
97 -1.544136 4 S pz 25 -1.433338 1 Cl pz
22 1.256719 1 Cl s 50 1.057870 2 C px
Vector 33 Occ=0.000000D+00 E= 2.385837D-01
MO Center= 8.2D-02, -1.2D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.354206 4 S s 111 -5.359796 5 H s
52 2.155036 2 C pz 49 -2.115105 2 C s
95 -1.976171 4 S px 51 -1.913658 2 C py
96 1.685135 4 S py 97 -1.613758 4 S pz
25 -1.506978 1 Cl pz 24 1.091410 1 Cl py
Vector 34 Occ=0.000000D+00 E= 2.460262D-01
MO Center= 5.0D-02, -3.5D-02, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.119499 2 C s 50 3.057052 2 C px
66 -2.584747 3 H s 22 2.016136 1 Cl s
110 -1.471992 5 H s 51 -1.153941 2 C py
93 -0.982477 4 S pz 19 0.858393 1 Cl px
45 -0.839045 2 C s 91 -0.829622 4 S px
Vector 35 Occ=0.000000D+00 E= 2.611990D-01
MO Center= 3.7D-01, -1.3D-01, -1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.539751 4 S s 49 -5.962576 2 C s
52 4.200531 2 C pz 22 3.338830 1 Cl s
66 -3.232181 3 H s 95 -2.335834 4 S px
50 2.215462 2 C px 111 -2.035669 5 H s
93 1.334231 4 S pz 51 -0.971061 2 C py
Vector 36 Occ=0.000000D+00 E= 2.745273D-01
MO Center= 5.9D-01, -2.7D-01, 1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 8.071839 3 H s 52 -6.888237 2 C pz
94 -4.589395 4 S s 22 -3.073581 1 Cl s
97 -1.668779 4 S pz 50 -1.577358 2 C px
25 1.039800 1 Cl pz 65 0.947761 3 H s
95 0.879929 4 S px 23 -0.857413 1 Cl px
Vector 37 Occ=0.000000D+00 E= 2.926033D-01
MO Center= 6.1D-01, -1.9D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 24.822627 2 C s 94 -22.007386 4 S s
52 -7.397655 2 C pz 22 -5.708581 1 Cl s
97 -4.419438 4 S pz 95 4.298270 4 S px
111 2.525384 5 H s 66 1.434476 3 H s
96 -1.351958 4 S py 65 -1.334682 3 H s
Vector 38 Occ=0.000000D+00 E= 3.138176D-01
MO Center= -4.3D-01, 1.2D-01, 6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.451021 1 Cl s 49 -8.689565 2 C s
50 5.449743 2 C px 94 -4.641247 4 S s
52 -3.977514 2 C pz 23 3.765959 1 Cl px
66 2.806985 3 H s 97 -2.310960 4 S pz
65 2.103349 3 H s 51 -1.735004 2 C py
Vector 39 Occ=0.000000D+00 E= 3.468372D-01
MO Center= 2.1D-01, -1.0D-01, 7.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.817154 1 Cl s 49 -12.378837 2 C s
94 7.766552 4 S s 52 6.048829 2 C pz
50 5.447286 2 C px 66 -3.804023 3 H s
65 -3.664089 3 H s 23 3.479521 1 Cl px
51 -2.098144 2 C py 95 -1.751908 4 S px
Vector 40 Occ=0.000000D+00 E= 4.425839D-01
MO Center= 1.7D+00, -5.6D-01, -8.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.612376 2 C s 95 2.726470 4 S px
22 -2.627775 1 Cl s 91 -2.558074 4 S px
94 -2.494262 4 S s 50 -1.387413 2 C px
111 1.367834 5 H s 96 -1.067621 4 S py
92 0.993498 4 S py 97 0.899462 4 S pz
Vector 41 Occ=0.000000D+00 E= 4.603906D-01
MO Center= 1.1D+00, -2.0D-01, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.537675 4 S s 49 -7.550280 2 C s
52 3.164964 2 C pz 93 2.762458 4 S pz
22 2.126747 1 Cl s 111 -2.039524 5 H s
91 -1.510024 4 S px 95 -1.112863 4 S px
96 1.063355 4 S py 110 -1.038876 5 H s
Vector 42 Occ=0.000000D+00 E= 4.619901D-01
MO Center= 1.1D+00, -4.8D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.094545 4 S s 49 2.936421 2 C s
92 -2.324172 4 S py 96 1.347428 4 S py
52 -1.158838 2 C pz 93 -1.114354 4 S pz
95 1.098101 4 S px 22 -0.988553 1 Cl s
89 0.846209 4 S py 111 0.761002 5 H s
Vector 43 Occ=0.000000D+00 E= 4.849326D-01
MO Center= 1.0D+00, -3.2D-01, -7.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.046379 2 C s 92 0.872975 4 S py
94 -0.613369 4 S s 96 -0.512867 4 S py
22 -0.477026 1 Cl s 103 0.397197 4 S d -2
107 0.365603 4 S d 2 91 0.338044 4 S px
104 0.309557 4 S d -1 24 0.299096 1 Cl py
Vector 44 Occ=0.000000D+00 E= 4.915514D-01
MO Center= 1.2D-01, -3.5D-02, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.082723 2 C pz 65 -3.371410 3 H s
66 -2.958550 3 H s 94 2.871866 4 S s
49 2.369651 2 C s 110 2.062039 5 H s
93 1.603692 4 S pz 111 -1.508223 5 H s
50 1.187517 2 C px 97 -1.144906 4 S pz
Vector 45 Occ=0.000000D+00 E= 5.355652D-01
MO Center= 5.5D-01, -1.5D-01, -5.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.441045 4 S s 49 -4.743346 2 C s
22 3.983196 1 Cl s 110 -3.346229 5 H s
52 3.058606 2 C pz 66 -2.671203 3 H s
50 2.285716 2 C px 91 -1.816799 4 S px
93 -1.690511 4 S pz 19 1.457008 1 Cl px
Vector 46 Occ=0.000000D+00 E= 5.423698D-01
MO Center= 9.0D-03, -7.6D-03, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.668360 1 Cl py 24 -0.530682 1 Cl py
92 0.436008 4 S py 104 0.382373 4 S d -1
32 -0.307609 1 Cl d -1 103 -0.302376 4 S d -2
89 -0.260925 4 S py 31 -0.237680 1 Cl d -2
96 -0.229582 4 S py 17 -0.228005 1 Cl py
Vector 47 Occ=0.000000D+00 E= 5.567084D-01
MO Center= -8.3D-01, 2.3D-01, 8.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.735749 2 C pz 66 -3.040593 3 H s
65 -2.636166 3 H s 94 2.618432 4 S s
45 2.280264 2 C s 19 -1.449371 1 Cl px
25 -1.277139 1 Cl pz 93 -1.238407 4 S pz
97 1.039318 4 S pz 49 0.902838 2 C s
Vector 48 Occ=0.000000D+00 E= 5.804103D-01
MO Center= -1.1D+00, 3.5D-01, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.976767 2 C s 94 -2.904572 4 S s
22 -2.306872 1 Cl s 19 -1.944741 1 Cl px
21 -1.480395 1 Cl pz 111 1.396515 5 H s
25 1.368591 1 Cl pz 52 -1.341670 2 C pz
45 1.174494 2 C s 48 0.952865 2 C pz
Vector 49 Occ=0.000000D+00 E= 5.828941D-01
MO Center= -1.1D+00, 3.6D-01, 5.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.392946 1 Cl py 49 1.211625 2 C s
94 -0.938298 4 S s 24 -0.860191 1 Cl py
22 -0.641596 1 Cl s 17 -0.543174 1 Cl py
32 0.399965 1 Cl d -1 111 0.386765 5 H s
52 -0.345855 2 C pz 31 -0.321660 1 Cl d -2
Vector 50 Occ=0.000000D+00 E= 6.166759D-01
MO Center= -1.1D+00, 3.3D-01, 6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.752706 4 S s 49 -4.310267 2 C s
52 3.143785 2 C pz 66 -2.276360 3 H s
22 1.865291 1 Cl s 97 1.114629 4 S pz
21 -1.069386 1 Cl pz 95 -0.796157 4 S px
65 -0.670326 3 H s 33 -0.623235 1 Cl d 0
Vector 51 Occ=0.000000D+00 E= 6.242437D-01
MO Center= -6.5D-01, 2.1D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.153367 1 Cl py 24 -0.802349 1 Cl py
92 -0.595767 4 S py 32 -0.555887 1 Cl d -1
17 -0.534438 1 Cl py 19 0.416393 1 Cl px
96 0.300026 4 S py 104 -0.297461 4 S d -1
51 0.290211 2 C py 23 -0.263000 1 Cl px
Vector 52 Occ=0.000000D+00 E= 6.401645D-01
MO Center= -5.0D-01, 3.9D-02, 6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.059433 1 Cl s 49 -2.479963 2 C s
46 2.345418 2 C px 52 2.328863 2 C pz
94 2.286381 4 S s 66 -2.252610 3 H s
19 1.629767 1 Cl px 93 -1.618089 4 S pz
97 1.424403 4 S pz 65 -1.290339 3 H s
Vector 53 Occ=0.000000D+00 E= 6.424460D-01
MO Center= -7.1D-01, 3.0D-01, 5.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.374460 1 Cl py 22 -1.192402 1 Cl s
49 0.932599 2 C s 52 -0.887528 2 C pz
66 0.851859 3 H s 94 -0.843744 4 S s
46 -0.763313 2 C px 17 -0.612756 1 Cl py
24 -0.590739 1 Cl py 93 0.575268 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.887665D-01
MO Center= 6.9D-01, -2.2D-01, -3.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.310102 3 H s 94 -3.176278 4 S s
111 3.061298 5 H s 93 -1.895082 4 S pz
48 -1.874488 2 C pz 110 -1.834476 5 H s
97 1.706732 4 S pz 78 1.336576 4 S s
52 -1.026396 2 C pz 95 0.897108 4 S px
Vector 55 Occ=0.000000D+00 E= 7.358908D-01
MO Center= 6.0D-01, -2.1D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -3.574688 3 H s 22 3.525225 1 Cl s
78 2.486563 4 S s 48 2.086662 2 C pz
50 1.971230 2 C px 45 1.429971 2 C s
110 -1.402090 5 H s 49 -1.389683 2 C s
52 1.118538 2 C pz 94 -1.123376 4 S s
Vector 56 Occ=0.000000D+00 E= 7.531150D-01
MO Center= 4.5D-01, -2.1D-01, 9.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.555412 2 C py 51 -1.140877 2 C py
43 -0.819212 2 C py 96 0.682231 4 S py
24 0.559622 1 Cl py 92 -0.512283 4 S py
20 -0.448212 1 Cl py 50 -0.429047 2 C px
46 0.419139 2 C px 42 -0.272262 2 C px
Vector 57 Occ=0.000000D+00 E= 7.598765D-01
MO Center= -1.5D-01, 4.0D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.265861 4 S s 22 2.234869 1 Cl s
49 -2.186183 2 C s 46 2.124762 2 C px
78 -1.357879 4 S s 21 1.172516 1 Cl pz
111 -1.095689 5 H s 52 0.998601 2 C pz
25 -0.873582 1 Cl pz 19 0.845471 1 Cl px
Vector 58 Occ=0.000000D+00 E= 8.281885D-01
MO Center= 7.5D-01, -2.5D-01, -1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.516792 2 C s 49 -3.150102 2 C s
64 -2.292539 3 H s 22 -2.055267 1 Cl s
48 1.946850 2 C pz 97 1.888302 4 S pz
50 -1.703299 2 C px 94 1.349169 4 S s
66 1.256446 3 H s 93 -1.204623 4 S pz
Vector 59 Occ=0.000000D+00 E= 8.661404D-01
MO Center= -1.8D-01, 4.6D-02, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.822261 1 Cl s 78 3.535572 4 S s
48 2.275404 2 C pz 94 -2.175086 4 S s
50 2.043542 2 C px 49 -1.607696 2 C s
77 -1.092740 4 S s 65 -0.979475 3 H s
6 -0.920270 1 Cl s 97 -0.922814 4 S pz
Vector 60 Occ=0.000000D+00 E= 8.878587D-01
MO Center= 4.7D-01, -1.6D-01, -6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.576579 2 C s 94 -4.488415 4 S s
45 -3.633257 2 C s 64 2.186897 3 H s
48 -1.900657 2 C pz 22 -1.660675 1 Cl s
78 1.544554 4 S s 95 1.376274 4 S px
46 -1.365358 2 C px 109 -1.318379 5 H s
Vector 61 Occ=0.000000D+00 E= 9.360988D-01
MO Center= 3.3D-01, -7.1D-02, -6.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.020802 2 C py 116 -0.882956 5 H py
104 -0.577021 4 S d -1 20 -0.515784 1 Cl py
51 -0.405660 2 C py 71 -0.395426 3 H py
46 0.329124 2 C px 24 0.322839 1 Cl py
31 -0.303749 1 Cl d -2 115 -0.292345 5 H px
Vector 62 Occ=0.000000D+00 E= 9.422904D-01
MO Center= 4.5D-01, -1.4D-01, -3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.440462 1 Cl s 78 -2.551856 4 S s
49 -1.818605 2 C s 50 1.668364 2 C px
77 1.448671 4 S s 52 -1.197408 2 C pz
111 -1.196962 5 H s 6 -0.882381 1 Cl s
91 0.819221 4 S px 23 0.735731 1 Cl px
Vector 63 Occ=0.000000D+00 E= 9.963300D-01
MO Center= 2.3D-01, -3.5D-01, 1.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.348204 2 C s 94 -4.106763 4 S s
52 -2.088107 2 C pz 22 -1.907185 1 Cl s
48 1.580652 2 C pz 45 -1.553982 2 C s
95 1.270888 4 S px 78 1.135921 4 S s
41 0.845662 2 C s 66 0.830084 3 H s
Vector 64 Occ=0.000000D+00 E= 9.983170D-01
MO Center= 3.6D-01, 1.5D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.399099 2 C s 94 -5.098984 4 S s
52 -2.503581 2 C pz 22 -2.391988 1 Cl s
45 -1.991781 2 C s 48 1.671678 2 C pz
78 1.456875 4 S s 95 1.334840 4 S px
47 -1.023488 2 C py 41 1.009074 2 C s
Vector 65 Occ=0.000000D+00 E= 1.020125D+00
MO Center= 5.5D-01, -1.4D-01, -8.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.629778 2 C s 22 3.548360 1 Cl s
78 3.285250 4 S s 45 -2.775284 2 C s
91 -1.593441 4 S px 77 -1.127374 4 S s
110 -1.073874 5 H s 23 1.007942 1 Cl px
48 1.002976 2 C pz 117 -0.900614 5 H pz
Vector 66 Occ=0.000000D+00 E= 1.138875D+00
MO Center= -2.3D-02, -5.7D-02, 7.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.516422 1 Cl s 46 1.631301 2 C px
49 -1.586517 2 C s 78 -1.483476 4 S s
48 -1.419210 2 C pz 50 1.297586 2 C px
5 1.287143 1 Cl s 23 1.184298 1 Cl px
6 -0.881859 1 Cl s 70 -0.854316 3 H px
Vector 67 Occ=0.000000D+00 E= 1.152165D+00
MO Center= 1.9D-01, -5.7D-02, 5.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.948990 2 C d -2 62 0.681124 2 C d 2
59 -0.533181 2 C d -1 104 -0.516009 4 S d -1
20 0.484356 1 Cl py 31 0.460727 1 Cl d -2
35 0.338052 1 Cl d 2 92 -0.291814 4 S py
22 0.278961 1 Cl s 24 -0.248884 1 Cl py
Vector 68 Occ=0.000000D+00 E= 1.247270D+00
MO Center= 3.8D-01, -2.4D-01, 6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.712664 4 S s 45 -2.359859 2 C s
46 -1.708595 2 C px 48 1.396642 2 C pz
64 1.174900 3 H s 6 -0.989787 1 Cl s
71 0.926718 3 H py 22 0.897884 1 Cl s
60 -0.871533 2 C d 0 59 -0.859196 2 C d -1
Vector 69 Occ=0.000000D+00 E= 1.250104D+00
MO Center= 4.2D-01, -8.4D-02, 5.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.144572 4 S s 45 -2.683796 2 C s
46 -1.879912 2 C px 48 1.633034 2 C pz
64 1.391339 3 H s 6 -1.200996 1 Cl s
49 1.135293 2 C s 71 -1.034899 3 H py
93 0.970669 4 S pz 65 -0.951181 3 H s
Vector 70 Occ=0.000000D+00 E= 1.339930D+00
MO Center= -4.8D-01, 1.4D-01, 5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.879075 1 Cl s 49 2.829358 2 C s
22 -2.627953 1 Cl s 46 2.292823 2 C px
5 -2.001814 1 Cl s 52 1.776191 2 C pz
19 1.638875 1 Cl px 65 -1.562387 3 H s
66 -1.437482 3 H s 94 1.439091 4 S s
Vector 71 Occ=0.000000D+00 E= 1.425390D+00
MO Center= -4.5D-02, 3.2D-02, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.993196 2 C s 6 -3.920946 1 Cl s
78 -3.313620 4 S s 22 1.632517 1 Cl s
46 -1.615358 2 C px 110 1.621172 5 H s
19 -1.602505 1 Cl px 49 -1.502817 2 C s
109 1.381715 5 H s 5 1.365008 1 Cl s
Vector 72 Occ=0.000000D+00 E= 1.449635D+00
MO Center= 3.5D-01, -7.2D-02, -6.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.209819 2 C s 49 -2.203923 2 C s
6 -2.145554 1 Cl s 22 2.106566 1 Cl s
110 -2.013970 5 H s 109 -1.851445 5 H s
90 -1.841908 4 S pz 117 -1.653925 5 H pz
52 1.409996 2 C pz 115 -1.400162 5 H px
Vector 73 Occ=0.000000D+00 E= 1.510447D+00
MO Center= 3.0D-01, -1.4D-01, 7.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.762850 4 S s 49 -2.247685 2 C s
90 -2.175372 4 S pz 45 1.830246 2 C s
61 1.798917 2 C d 1 60 1.706462 2 C d 0
52 1.690025 2 C pz 48 -1.456059 2 C pz
106 -1.285213 4 S d 1 46 1.191626 2 C px
Vector 74 Occ=0.000000D+00 E= 1.613249D+00
MO Center= 6.8D-01, -2.9D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.449273 3 H s 45 4.225739 2 C s
65 -3.347012 3 H s 48 2.773597 2 C pz
72 2.711420 3 H pz 49 -1.832498 2 C s
22 1.704951 1 Cl s 44 1.669772 2 C pz
41 1.613608 2 C s 70 1.354767 3 H px
Vector 75 Occ=0.000000D+00 E= 1.813396D+00
MO Center= 1.2D+00, -3.9D-01, -8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.931343 4 S py 86 -1.692387 4 S py
92 -1.223104 4 S py 88 0.681100 4 S px
96 0.656358 4 S py 85 -0.602087 4 S px
91 -0.434284 4 S px 83 0.386402 4 S py
95 0.242301 4 S px 59 0.218690 2 C d -1
Vector 76 Occ=0.000000D+00 E= 1.941264D+00
MO Center= 1.3D+00, -4.3D-01, -7.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.931005 4 S px 78 -1.987715 4 S s
109 1.803126 5 H s 85 -1.581799 4 S px
90 1.532726 4 S pz 94 1.464344 4 S s
45 1.394055 2 C s 64 -1.147672 3 H s
89 -1.141361 4 S py 49 -0.966630 2 C s
Vector 77 Occ=0.000000D+00 E= 2.054336D+00
MO Center= 1.1D+00, -3.6D-01, -7.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.466980 4 S s 49 -3.263684 2 C s
90 -3.063925 4 S pz 45 2.724125 2 C s
78 -2.274344 4 S s 52 1.940219 2 C pz
87 1.633122 4 S pz 48 -1.435402 2 C pz
88 1.132633 4 S px 111 -1.082360 5 H s
Vector 78 Occ=0.000000D+00 E= 2.304319D+00
MO Center= 9.4D-01, -3.0D-01, -6.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.637680 1 Cl py 98 0.624867 4 S d -2
14 0.615715 1 Cl py 99 0.569803 4 S d -1
102 0.565839 4 S d 2 103 -0.484251 4 S d -2
104 -0.434164 4 S d -1 107 -0.432174 4 S d 2
20 0.397751 1 Cl py 116 -0.252213 5 H py
Vector 79 Occ=0.000000D+00 E= 2.332708D+00
MO Center= 1.1D+00, -3.6D-01, -7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.223107 4 S s 109 -1.087229 5 H s
45 -0.939147 2 C s 106 -0.649851 4 S d 1
102 -0.562766 4 S d 2 107 0.550703 4 S d 2
100 -0.527433 4 S d 0 88 -0.518210 4 S px
101 0.513196 4 S d 1 103 -0.492689 4 S d -2
Vector 80 Occ=0.000000D+00 E= 2.357439D+00
MO Center= 1.2D+00, -3.7D-01, -8.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.865178 4 S d -1 104 -0.728688 4 S d -1
98 -0.513632 4 S d -2 103 0.434106 4 S d -2
102 -0.359841 4 S d 2 47 0.357682 2 C py
107 0.299372 4 S d 2 101 -0.295871 4 S d 1
106 0.260947 4 S d 1 59 -0.239381 2 C d -1
Vector 81 Occ=0.000000D+00 E= 2.385620D+00
MO Center= -1.1D+00, 3.4D-01, 4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.901601 1 Cl py 14 1.751208 1 Cl py
20 1.095977 1 Cl py 8 -0.686949 1 Cl py
16 -0.641910 1 Cl px 13 0.591160 1 Cl px
24 -0.531702 1 Cl py 19 0.369665 1 Cl px
98 -0.271610 4 S d -2 7 -0.231928 1 Cl px
Vector 82 Occ=0.000000D+00 E= 2.410657D+00
MO Center= -6.2D-01, 2.1D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.811031 1 Cl pz 15 -1.635055 1 Cl pz
49 -1.211179 2 C s 21 -1.203679 1 Cl pz
109 1.197519 5 H s 22 1.069265 1 Cl s
90 1.039618 4 S pz 106 0.827352 4 S d 1
48 0.771211 2 C pz 25 0.662449 1 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.451175D+00
MO Center= -7.0D-03, -7.6D-03, -4.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.648229 1 Cl s 64 1.389342 3 H s
94 1.311539 4 S s 16 -1.216398 1 Cl px
52 1.005839 2 C pz 13 0.948446 1 Cl px
50 0.949917 2 C px 18 -0.925039 1 Cl pz
65 -0.862245 3 H s 49 -0.838437 2 C s
Vector 84 Occ=0.000000D+00 E= 2.482975D+00
MO Center= -1.3D+00, 4.3D-01, 5.6D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.038851 1 Cl d -1 32 -0.686672 1 Cl d -1
29 -0.329636 1 Cl d 1 34 0.219688 1 Cl d 1
59 0.179618 2 C d -1 89 0.175664 4 S py
49 -0.153918 2 C s 22 0.142020 1 Cl s
94 0.133740 4 S s 71 -0.115457 3 H py
Vector 85 Occ=0.000000D+00 E= 2.491877D+00
MO Center= -1.1D+00, 3.4D-01, 4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.934673 4 S s 49 -1.617775 2 C s
52 1.101895 2 C pz 45 1.036078 2 C s
28 0.892743 1 Cl d 0 90 -0.770189 4 S pz
78 -0.709505 4 S s 46 0.614297 2 C px
33 -0.594997 1 Cl d 0 66 -0.575037 3 H s
Vector 86 Occ=0.000000D+00 E= 2.516995D+00
MO Center= 1.4D-01, -5.3D-02, -9.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.610581 5 H s 90 1.495145 4 S pz
64 -1.334881 3 H s 49 -1.261048 2 C s
106 1.001893 4 S d 1 66 0.833703 3 H s
46 -0.824278 2 C px 105 0.751764 4 S d 0
93 0.723818 4 S pz 44 0.690832 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.563401D+00
MO Center= -9.6D-01, 3.0D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.967301 1 Cl s 49 -1.692728 2 C s
45 1.276834 2 C s 16 -1.256379 1 Cl px
78 -1.091122 4 S s 94 1.069098 4 S s
13 0.972238 1 Cl px 50 0.914848 2 C px
52 0.752296 2 C pz 19 0.737249 1 Cl px
Vector 88 Occ=0.000000D+00 E= 2.602504D+00
MO Center= -1.3D+00, 4.1D-01, 5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.879663 1 Cl d -2 31 -0.750833 1 Cl d -2
30 0.661911 1 Cl d 2 35 -0.564230 1 Cl d 2
47 0.456670 2 C py 58 -0.253612 2 C d -2
20 -0.237981 1 Cl py 62 -0.197096 2 C d 2
46 0.150909 2 C px 103 0.127927 4 S d -2
Vector 89 Occ=0.000000D+00 E= 2.669084D+00
MO Center= -4.4D-01, 1.6D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.280496 5 H s 90 1.614480 4 S pz
45 -1.551508 2 C s 64 1.137155 3 H s
46 -0.942411 2 C px 108 -0.905417 5 H s
110 -0.828281 5 H s 48 0.765247 2 C pz
78 0.739565 4 S s 29 -0.688181 1 Cl d 1
Vector 90 Occ=0.000000D+00 E= 2.732702D+00
MO Center= 2.5D-01, -2.8D-02, -9.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833601 4 S s 109 -2.816621 5 H s
49 2.142374 2 C s 94 -1.595041 4 S s
88 -1.376135 4 S px 108 1.299871 5 H s
45 -1.243837 2 C s 46 -1.249528 2 C px
48 1.114490 2 C pz 110 0.986448 5 H s
Vector 91 Occ=0.000000D+00 E= 2.871710D+00
MO Center= -4.1D-01, 1.2D-01, 3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.983274 2 C s 78 -2.484617 4 S s
6 -2.098629 1 Cl s 48 -1.810310 2 C pz
16 -1.357305 1 Cl px 88 1.304758 4 S px
46 -1.255998 2 C px 64 0.939835 3 H s
13 0.869428 1 Cl px 19 -0.800380 1 Cl px
Vector 92 Occ=0.000000D+00 E= 2.880892D+00
MO Center= 2.8D-01, -1.3D-01, 6.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.515688 2 C py 39 -1.218476 2 C py
47 -0.772738 2 C py 42 0.533063 2 C px
51 0.500542 2 C py 38 -0.447994 2 C px
46 -0.421513 2 C px 45 0.401223 2 C s
78 -0.335213 4 S s 20 0.287821 1 Cl py
Vector 93 Occ=0.000000D+00 E= 2.975251D+00
MO Center= 2.8D-01, -1.4D-01, 1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.507023 2 C s 64 -4.503794 3 H s
49 -4.376782 2 C s 94 1.935593 4 S s
72 1.535237 3 H pz 90 -1.534403 4 S pz
6 -1.370815 1 Cl s 63 1.358314 3 H s
48 1.181954 2 C pz 16 -1.019039 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.342392D+00
MO Center= 2.1D-01, -9.9D-02, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.058995 1 Cl s 42 1.684228 2 C px
16 1.640297 1 Cl px 90 -1.268537 4 S pz
44 -1.181476 2 C pz 38 -1.005178 2 C px
46 1.002487 2 C px 45 -0.905042 2 C s
22 -0.826020 1 Cl s 60 0.815409 2 C d 0
Vector 95 Occ=0.000000D+00 E= 3.384167D+00
MO Center= 3.4D-01, -1.5D-01, 7.5D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.843924 2 C d -1 59 -0.578717 2 C d -1
68 0.454260 3 H py 53 0.356833 2 C d -2
47 0.347856 2 C py 57 0.333922 2 C d 2
56 -0.321519 2 C d 1 58 -0.241053 2 C d -2
61 0.239941 2 C d 1 43 -0.225159 2 C py
Vector 96 Occ=0.000000D+00 E= 3.409414D+00
MO Center= 4.1D-01, -1.7D-01, 7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.483219 3 H s 45 -1.536659 2 C s
52 1.048821 2 C pz 44 -1.003050 2 C pz
94 1.003156 4 S s 65 -0.852360 3 H s
6 0.837254 1 Cl s 66 -0.823264 3 H s
61 0.771823 2 C d 1 60 -0.577200 2 C d 0
Vector 97 Occ=0.000000D+00 E= 3.505646D+00
MO Center= 3.1D-01, -1.4D-01, 6.6D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.829662 2 C d -2 57 0.601974 2 C d 2
58 -0.558603 2 C d -2 54 -0.522648 2 C d -1
62 -0.400480 2 C d 2 59 0.364352 2 C d -1
20 -0.182720 1 Cl py 104 0.170819 4 S d -1
56 0.138748 2 C d 1 92 0.127665 4 S py
Vector 98 Occ=0.000000D+00 E= 3.554812D+00
MO Center= 2.7D-01, -1.2D-01, 5.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.565508 2 C pz 64 -2.533484 3 H s
42 1.393537 2 C px 72 1.340762 3 H pz
6 1.233566 1 Cl s 40 -1.164063 2 C pz
16 1.024794 1 Cl px 60 1.018754 2 C d 0
65 -0.876902 3 H s 45 0.845990 2 C s
Vector 99 Occ=0.000000D+00 E= 3.641778D+00
MO Center= 2.4D-01, -1.2D-01, 6.9D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.044209 2 C s 61 1.018259 2 C d 1
56 -0.713320 2 C d 1 57 -0.711451 2 C d 2
90 -0.571538 4 S pz 53 0.506903 2 C d -2
65 -0.457839 3 H s 62 0.454052 2 C d 2
64 0.413184 3 H s 66 -0.376492 3 H s
Vector 100 Occ=0.000000D+00 E= 3.715912D+00
MO Center= 2.8D-01, -1.3D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.389822 4 S s 61 -0.946689 2 C d 1
60 -0.909911 2 C d 0 48 0.893027 2 C pz
46 -0.874777 2 C px 94 -0.843740 4 S s
55 0.716039 2 C d 0 45 -0.692050 2 C s
88 -0.636725 4 S px 56 0.577525 2 C d 1
Vector 101 Occ=0.000000D+00 E= 3.831176D+00
MO Center= 2.8D-01, 1.4D-02, -1.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.161878 5 H py 116 -0.766928 5 H py
112 0.432261 5 H px 115 -0.284830 5 H px
92 0.239270 4 S py 49 0.148098 2 C s
94 -0.115509 4 S s 22 -0.113096 1 Cl s
91 0.104623 4 S px 96 -0.099969 4 S py
Vector 102 Occ=0.000000D+00 E= 3.933469D+00
MO Center= 2.8D-01, 1.2D-02, -1.7D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.047888 5 H px 78 1.018585 4 S s
115 -0.890942 5 H px 49 0.785588 2 C s
114 -0.577517 5 H pz 94 -0.493928 4 S s
88 -0.477587 4 S px 45 -0.462732 2 C s
64 0.460227 3 H s 65 -0.434248 3 H s
Vector 103 Occ=0.000000D+00 E= 4.070062D+00
MO Center= 3.0D-01, -1.1D-02, -1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.370144 2 C s 78 -1.238712 4 S s
110 1.166895 5 H s 117 1.117991 5 H pz
114 -1.068949 5 H pz 22 -0.967972 1 Cl s
64 0.778108 3 H s 115 0.704491 5 H px
44 -0.616558 2 C pz 112 -0.553952 5 H px
Vector 104 Occ=0.000000D+00 E= 4.093870D+00
MO Center= 6.6D-01, -2.8D-01, 1.4D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.109947 3 H py 71 -0.909857 3 H py
54 -0.440801 2 C d -1 47 0.407335 2 C py
59 0.397927 2 C d -1 67 0.325245 3 H px
70 -0.277876 3 H px 53 -0.172637 2 C d -2
49 0.155738 2 C s 58 0.153185 2 C d -2
Vector 105 Occ=0.000000D+00 E= 4.189901D+00
MO Center= 6.3D-01, -2.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.036198 3 H px 78 -0.963666 4 S s
46 0.956627 2 C px 67 0.956965 3 H px
94 -0.607984 4 S s 48 -0.548228 2 C pz
69 -0.525262 3 H pz 60 -0.517779 2 C d 0
22 0.473584 1 Cl s 6 0.465415 1 Cl s
Vector 106 Occ=0.000000D+00 E= 4.911026D+00
MO Center= 5.9D-01, -2.5D-01, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.749008 2 C s 65 -1.458561 3 H s
69 -1.161525 3 H pz 94 0.714487 4 S s
44 -0.663094 2 C pz 22 0.659319 1 Cl s
52 0.652359 2 C pz 72 0.652402 3 H pz
55 -0.602239 2 C d 0 56 0.515756 2 C d 1
Vector 107 Occ=0.000000D+00 E= 7.973591D+00
MO Center= 1.2D+00, -3.8D-01, -8.5D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.018727 4 S s 75 -2.553705 4 S s
77 -1.890691 4 S s 78 0.881294 4 S s
111 0.490829 5 H s 74 0.452883 4 S s
88 0.419014 4 S px 109 0.402037 5 H s
94 -0.354293 4 S s 91 -0.342455 4 S px
Vector 108 Occ=0.000000D+00 E= 9.815569D+00
MO Center= -1.4D+00, 4.4D-01, 5.8D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.199262 1 Cl s 3 -2.676241 1 Cl s
5 -2.094046 1 Cl s 22 -2.084296 1 Cl s
6 1.839935 1 Cl s 49 1.731692 2 C s
45 -0.915407 2 C s 23 -0.756814 1 Cl px
50 -0.733975 2 C px 19 0.487014 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.726178D+01
MO Center= 1.2D+00, -3.9D-01, -8.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.294194 4 S py 80 -1.138036 4 S py
86 -0.896303 4 S py 89 0.559942 4 S py
82 0.466951 4 S px 79 -0.410609 4 S px
85 -0.323382 4 S px 92 -0.320519 4 S py
88 0.201285 4 S px 96 0.175958 4 S py
Vector 110 Occ=0.000000D+00 E= 1.740487D+01
MO Center= 1.2D+00, -3.9D-01, -8.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.109792 4 S px 79 -0.965470 4 S px
85 -0.827750 4 S px 88 0.760935 4 S px
84 0.721438 4 S pz 81 -0.627347 4 S pz
87 -0.543507 4 S pz 90 0.536118 4 S pz
83 -0.440061 4 S py 78 -0.409005 4 S s
Vector 111 Occ=0.000000D+00 E= 1.754258D+01
MO Center= 1.2D+00, -3.9D-01, -8.4D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.346136 4 S s 84 -1.207279 4 S pz
49 -1.142827 2 C s 45 1.049116 2 C s
81 1.038725 4 S pz 90 -1.027297 4 S pz
87 0.972686 4 S pz 78 -0.932877 4 S s
82 0.708412 4 S px 79 -0.609847 4 S px
Vector 112 Occ=0.000000D+00 E= 2.360856D+01
MO Center= 3.0D-01, -1.3D-01, 6.5D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.201464 2 C s 36 2.026180 2 C s
64 -0.684269 3 H s 41 0.669338 2 C s
94 -0.429801 4 S s 49 0.418912 2 C s
48 0.319266 2 C pz 44 0.270984 2 C pz
72 0.262653 3 H pz 52 -0.244603 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.583075D+01
MO Center= -1.4D+00, 4.3D-01, 5.8D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.258355 1 Cl py 8 3.226781 1 Cl py
14 -2.291677 1 Cl py 17 1.195975 1 Cl py
10 1.098036 1 Cl px 7 1.087397 1 Cl px
13 -0.772314 1 Cl px 20 -0.571231 1 Cl py
16 0.403273 1 Cl px 24 0.292831 1 Cl py
Vector 114 Occ=0.000000D+00 E= 2.599514D+01
MO Center= -1.4D+00, 4.3D-01, 5.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.453184 1 Cl pz 9 3.425029 1 Cl pz
15 -2.460400 1 Cl pz 18 1.340098 1 Cl pz
21 -0.654845 1 Cl pz 25 0.365712 1 Cl pz
111 0.289912 5 H s 66 -0.268991 3 H s
22 0.187265 1 Cl s 97 0.177420 4 S pz
Vector 115 Occ=0.000000D+00 E= 2.692481D+01
MO Center= -1.3D+00, 4.2D-01, 5.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.353411 1 Cl px 10 3.351264 1 Cl px
13 -2.579182 1 Cl px 16 1.807584 1 Cl px
45 -1.264046 2 C s 6 1.213312 1 Cl s
49 1.180855 2 C s 8 -1.127730 1 Cl py
11 -1.126999 1 Cl py 14 0.867453 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.884839D+02
MO Center= 1.2D+00, -3.9D-01, -8.5D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880972 4 S s 73 -1.538559 4 S s
75 -1.366319 4 S s 76 0.911951 4 S s
77 -0.409728 4 S s 78 0.199376 4 S s
111 0.107083 5 H s 94 -0.091028 4 S s
88 0.081136 4 S px 109 0.080573 5 H s
Vector 117 Occ=0.000000D+00 E= 2.151141D+02
MO Center= -1.4D+00, 4.3D-01, 5.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918965 1 Cl s 1 -1.542362 1 Cl s
3 -1.458136 1 Cl s 4 0.998790 1 Cl s
22 -0.480247 1 Cl s 5 -0.474467 1 Cl s
6 0.413291 1 Cl s 49 0.393639 2 C s
45 -0.199751 2 C s 23 -0.172700 1 Cl px
center of mass
--------------
x = -0.09653227 y = 0.01969329 z = 0.01653327
moments of inertia (a.u.)
------------------
203.713872252738 130.596585050254 206.992912363446
130.596585050254 573.721932950358 -63.181617965775
206.992912363446 -63.181617965775 453.120231408802
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.378587 0.640252 0.640252 -1.659090
1 0 1 0 0.136150 0.014072 0.014072 0.108006
1 0 0 1 -0.263828 -0.133619 -0.133619 0.003410
2 2 0 0 -34.409456 -119.251079 -119.251079 204.092703
2 1 1 0 0.280873 32.529894 32.529894 -64.778915
2 1 0 1 3.574224 52.288122 52.288122 -101.002020
2 0 2 0 -33.026489 -26.840371 -26.840371 20.654252
2 0 1 1 -1.126942 -15.684688 -15.684688 30.242433
2 0 0 2 -30.047788 -60.269619 -60.269619 90.491450
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.591636 0.817404 1.094957 -0.000187 0.000888 0.001372
2 C 0.571880 -0.252898 1.215251 0.002838 -0.000387 -0.005665
3 H 1.396801 -0.596272 3.050257 -0.000791 -0.001209 0.000459
4 S 2.314444 -0.731256 -1.604662 -0.001186 0.002413 0.005088
5 H 0.539541 0.025885 -3.278028 -0.000674 -0.001706 -0.001254
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.71 |
----------------------------------------
| WALL | 0.00 | 4.71 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -897.26476151 -4.3D-03 0.00430 0.00164 0.05040 0.12537 187.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76842 0.00041
2 Stretch 2 3 1.08005 0.00030
3 Stretch 2 4 1.77233 -0.00430
4 Stretch 4 5 1.35160 0.00078
5 Bend 1 2 3 117.96004 -0.00100
6 Bend 1 2 4 120.52829 0.00140
7 Bend 2 4 5 98.49498 0.00114
8 Bend 3 2 4 121.51148 -0.00040
9 Torsion 1 2 4 5 2.03616 -0.00127
10 Torsion 3 2 4 5 -177.80138 -0.00127
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=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 187.8
Time prior to 1st pass: 187.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2648348938 -1.02D+03 2.23D-03 6.71D-04 188.5
d= 0,ls=0.0,diis 2 -897.2650073621 -1.72D-04 1.34D-03 7.84D-05 189.3
d= 0,ls=0.0,diis 3 -897.2650079516 -5.89D-07 6.22D-04 7.57D-05 190.0
d= 0,ls=0.0,diis 4 -897.2650200724 -1.21D-05 1.16D-04 7.00D-06 190.8
d= 0,ls=0.0,diis 5 -897.2650210001 -9.28D-07 1.20D-04 7.81D-07 191.5
d= 0,ls=0.0,diis 6 -897.2650211049 -1.05D-07 2.01D-05 9.44D-08 192.3
d= 0,ls=0.0,diis 7 -897.2650211204 -1.56D-08 3.29D-05 2.66D-09 193.1
d= 0,ls=0.0,diis 8 -897.2650211216 -1.15D-09 1.19D-05 8.29D-10 193.8
d= 0,ls=0.0,diis 9 -897.2650211219 -2.61D-10 4.47D-06 1.02D-10 194.6
Total DFT energy = -897.265021121859
One electron energy = -1498.360448852924
Coulomb energy = 534.264776471441
Exchange-Corr. energy = -59.818261794937
Nuclear repulsion energy = 126.648913054561
Numeric. integr. density = 42.000003001571
Total iterative time = 6.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.005003D+02
MO Center= -1.4D+00, 4.3D-01, 5.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653732 1 Cl s 1 0.411804 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785835D+01
MO Center= 1.2D+00, -4.0D-01, -8.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654012 4 S s 73 0.411092 4 S s
Vector 3 Occ=2.000000D+00 E=-9.693279D+00
MO Center= 3.0D-01, -1.4D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563475 2 C s 37 0.462454 2 C s
Vector 4 Occ=2.000000D+00 E=-8.990931D+00
MO Center= -1.4D+00, 4.3D-01, 5.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610168 1 Cl s 3 0.496276 1 Cl s
2 -0.326386 1 Cl s 1 -0.121772 1 Cl s
5 0.062744 1 Cl s 22 0.034129 1 Cl s
6 -0.030422 1 Cl s 49 -0.026410 2 C s
Vector 5 Occ=2.000000D+00 E=-7.491197D+00
MO Center= 1.2D+00, -4.0D-01, -8.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592819 4 S s 75 0.515765 4 S s
74 -0.319546 4 S s 73 -0.119591 4 S s
77 0.057719 4 S s
Vector 6 Occ=2.000000D+00 E=-6.817128D+00
MO Center= -1.4D+00, 4.3D-01, 5.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.163289 1 Cl px 8 -0.402262 1 Cl py
10 0.313831 1 Cl px 11 -0.108521 1 Cl py
13 0.051555 1 Cl px 9 0.047546 1 Cl pz
Vector 7 Occ=2.000000D+00 E=-6.807643D+00
MO Center= -1.4D+00, 4.3D-01, 5.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.228057 1 Cl pz 12 0.331217 1 Cl pz
7 -0.073253 1 Cl px 8 -0.066686 1 Cl py
15 0.054031 1 Cl pz
Vector 8 Occ=2.000000D+00 E=-6.806402D+00
MO Center= -1.4D+00, 4.3D-01, 5.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.162636 1 Cl py 7 0.398483 1 Cl px
11 0.313561 1 Cl py 10 0.107471 1 Cl px
9 0.086901 1 Cl pz 14 0.051060 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.514066D+00
MO Center= 1.2D+00, -4.0D-01, -8.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.675942 4 S pz 81 0.361231 4 S pz
82 0.163672 4 S px 83 -0.125003 4 S py
79 0.087444 4 S px 80 -0.066787 4 S py
87 0.059725 4 S pz
Vector 10 Occ=2.000000D+00 E=-5.509836D+00
MO Center= 1.2D+00, -4.0D-01, -8.6D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.638276 4 S px 79 0.341195 4 S px
83 -0.230411 4 S py 84 -0.197111 4 S pz
80 -0.123167 4 S py 81 -0.105393 4 S pz
85 0.055980 4 S px
Vector 11 Occ=2.000000D+00 E=-5.502608D+00
MO Center= 1.2D+00, -4.0D-01, -8.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.656516 4 S py 80 0.351026 4 S py
82 0.255388 4 S px 79 0.136551 4 S px
84 0.059549 4 S pz 86 0.056018 4 S py
81 0.031845 4 S pz
Vector 12 Occ=2.000000D+00 E=-5.798313D-01
MO Center= -8.6D-01, 2.6D-01, 4.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.529113 1 Cl s 6 0.499962 1 Cl s
4 -0.351862 1 Cl s 41 0.196705 2 C s
3 -0.191003 1 Cl s 77 0.143944 4 S s
22 -0.132497 1 Cl s 2 0.094174 1 Cl s
78 0.093480 4 S s 49 0.087601 2 C s
Vector 13 Occ=2.000000D+00 E=-4.913041D-01
MO Center= 6.3D-01, -2.0D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.555607 4 S s 78 0.345307 4 S s
76 -0.309781 4 S s 5 -0.241335 1 Cl s
6 -0.232215 1 Cl s 75 -0.183927 4 S s
4 0.156960 1 Cl s 41 0.131953 2 C s
109 0.104566 5 H s 45 0.087897 2 C s
Vector 14 Occ=2.000000D+00 E=-3.314052D-01
MO Center= 2.1D-01, -8.4D-02, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.363467 2 C s 45 0.259849 2 C s
6 -0.226086 1 Cl s 77 -0.212015 4 S s
5 -0.193838 1 Cl s 64 0.155969 3 H s
78 -0.155102 4 S s 90 0.155761 4 S pz
16 0.140138 1 Cl px 37 -0.135233 2 C s
Vector 15 Occ=2.000000D+00 E=-2.100337D-01
MO Center= -9.2D-02, 2.5D-02, -4.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.311276 1 Cl px 90 -0.211742 4 S pz
7 -0.199138 1 Cl px 42 -0.170691 2 C px
78 -0.169787 4 S s 109 0.156173 5 H s
88 -0.150741 4 S px 6 -0.148180 1 Cl s
19 0.148000 1 Cl px 13 0.144284 1 Cl px
Vector 16 Occ=2.000000D+00 E=-1.800706D-01
MO Center= 3.3D-01, -1.3D-01, 3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.277560 4 S pz 44 -0.235579 2 C pz
64 -0.206653 3 H s 18 -0.184587 1 Cl pz
40 -0.167584 2 C pz 87 0.140400 4 S pz
63 -0.135757 3 H s 9 0.117457 1 Cl pz
109 -0.112884 5 H s 48 -0.108844 2 C pz
Vector 17 Occ=2.000000D+00 E=-1.329413D-01
MO Center= 4.7D-01, -1.6D-01, -3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.303218 4 S px 78 0.301590 4 S s
16 0.224944 1 Cl px 77 0.222010 4 S s
18 0.175718 1 Cl pz 109 -0.173767 5 H s
85 0.168095 4 S px 7 -0.142727 1 Cl px
42 -0.132190 2 C px 89 -0.126331 4 S py
Vector 18 Occ=2.000000D+00 E=-1.129823D-01
MO Center= -8.5D-01, 2.6D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.446338 1 Cl py 8 -0.277201 1 Cl py
20 0.268123 1 Cl py 14 0.204542 1 Cl py
16 0.164678 1 Cl px 89 0.142535 4 S py
43 0.138352 2 C py 7 -0.102551 1 Cl px
19 0.097995 1 Cl px 47 0.097867 2 C py
Vector 19 Occ=2.000000D+00 E=-7.657351D-02
MO Center= -7.5D-01, 2.2D-01, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.491305 1 Cl pz 21 0.344152 1 Cl pz
9 -0.305824 1 Cl pz 15 0.229997 1 Cl pz
88 -0.202220 4 S px 90 0.111792 4 S pz
85 -0.104978 4 S px 44 -0.098027 2 C pz
91 -0.093972 4 S px 78 -0.083283 4 S s
Vector 20 Occ=2.000000D+00 E=-4.880775D-02
MO Center= 6.7D-01, -2.2D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.455668 4 S py 92 0.250068 4 S py
17 -0.240801 1 Cl py 86 0.222705 4 S py
88 0.180096 4 S px 20 -0.171142 1 Cl py
83 -0.155733 4 S py 8 0.148659 1 Cl py
14 -0.112774 1 Cl py 91 0.100926 4 S px
Vector 21 Occ=2.000000D+00 E= 9.878000D-02
MO Center= 3.4D-01, -1.3D-01, 2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.567625 2 C py 47 0.386630 2 C py
43 0.320271 2 C py 96 -0.297770 4 S py
24 -0.255223 1 Cl py 89 -0.220530 4 S py
94 0.216467 4 S s 39 0.212714 2 C py
50 0.208164 2 C px 92 -0.192052 4 S py
Vector 22 Occ=0.000000D+00 E= 1.142225D-01
MO Center= 6.2D-01, -7.5D-02, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.465806 4 S s 111 -3.142537 5 H s
49 -2.234537 2 C s 66 -1.930191 3 H s
22 1.737942 1 Cl s 52 1.635099 2 C pz
95 -1.618157 4 S px 50 0.701200 2 C px
96 0.611851 4 S py 23 0.598860 1 Cl px
Vector 23 Occ=0.000000D+00 E= 1.247669D-01
MO Center= 1.0D+00, -3.8D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.543412 2 C s 66 -3.836001 3 H s
111 1.222735 5 H s 52 1.164023 2 C pz
94 -1.136714 4 S s 22 -0.477939 1 Cl s
50 0.477816 2 C px 95 0.447979 4 S px
23 -0.391843 1 Cl px 97 -0.378643 4 S pz
Vector 24 Occ=0.000000D+00 E= 1.348953D-01
MO Center= -7.4D-01, 2.2D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.627590 2 C s 22 3.580243 1 Cl s
66 -2.711784 3 H s 52 2.000632 2 C pz
50 1.804997 2 C px 94 1.672008 4 S s
23 1.641100 1 Cl px 111 0.758828 5 H s
95 -0.728320 4 S px 51 -0.635823 2 C py
Vector 25 Occ=0.000000D+00 E= 1.480496D-01
MO Center= 2.5D-01, -3.4D-02, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.580436 4 S s 22 -2.228652 1 Cl s
97 1.908516 4 S pz 66 -1.601883 3 H s
52 1.521286 2 C pz 23 -1.410623 1 Cl px
95 -1.404773 4 S px 50 -1.382110 2 C px
111 0.837698 5 H s 91 0.578871 4 S px
Vector 26 Occ=0.000000D+00 E= 1.715031D-01
MO Center= 1.1D+00, -4.4D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.869130 4 S py 92 -1.029025 4 S py
95 0.599291 4 S px 51 -0.396871 2 C py
91 -0.328750 4 S px 24 0.307093 1 Cl py
20 -0.197350 1 Cl py 66 0.152907 3 H s
23 0.150094 1 Cl px 50 -0.135855 2 C px
Vector 27 Occ=0.000000D+00 E= 1.780579D-01
MO Center= 1.7D+00, -5.9D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.951682 4 S s 97 2.339033 4 S pz
66 -2.114803 3 H s 50 -1.454191 2 C px
52 1.253608 2 C pz 95 1.233724 4 S px
22 -1.069465 1 Cl s 91 -0.699738 4 S px
23 -0.688187 1 Cl px 25 -0.683256 1 Cl pz
Vector 28 Occ=0.000000D+00 E= 2.073466D-01
MO Center= -5.6D-01, 2.0D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.380485 2 C s 97 -2.331454 4 S pz
111 -1.859310 5 H s 94 -1.751956 4 S s
110 1.274210 5 H s 52 -1.240917 2 C pz
93 1.116855 4 S pz 25 1.014120 1 Cl pz
45 -0.859350 2 C s 23 -0.791287 1 Cl px
Vector 29 Occ=0.000000D+00 E= 2.084605D-01
MO Center= -1.3D+00, 3.5D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.566993 1 Cl py 94 -1.018529 4 S s
96 -0.958739 4 S py 20 -0.696879 1 Cl py
23 0.593584 1 Cl px 52 -0.344483 2 C pz
92 0.341148 4 S py 111 0.320119 5 H s
66 0.308916 3 H s 19 -0.289968 1 Cl px
Vector 30 Occ=0.000000D+00 E= 2.140484D-01
MO Center= 5.8D-01, -1.8D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 10.884950 4 S s 49 -3.932595 2 C s
52 3.691790 2 C pz 66 -2.919721 3 H s
50 -2.731518 2 C px 97 2.042481 4 S pz
22 -1.846798 1 Cl s 95 -1.556454 4 S px
111 -1.365807 5 H s 110 -1.079287 5 H s
Vector 31 Occ=0.000000D+00 E= 2.290494D-01
MO Center= 2.6D-01, -9.4D-02, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.040677 2 C s 22 -2.342850 1 Cl s
94 -2.334612 4 S s 97 -1.758775 4 S pz
25 -1.697864 1 Cl pz 95 1.687423 4 S px
50 -1.399823 2 C px 78 1.216077 4 S s
45 -1.064604 2 C s 52 0.872253 2 C pz
Vector 32 Occ=0.000000D+00 E= 2.355937D-01
MO Center= 2.2D-01, -5.3D-03, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.962372 4 S s 111 -4.916167 5 H s
49 -2.605119 2 C s 95 -2.433068 4 S px
52 2.137105 2 C pz 51 1.570090 2 C py
97 -1.471093 4 S pz 22 1.404772 1 Cl s
25 -1.391132 1 Cl pz 50 1.131267 2 C px
Vector 33 Occ=0.000000D+00 E= 2.390453D-01
MO Center= 6.1D-02, -1.2D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.427494 4 S s 111 -5.455267 5 H s
52 2.186949 2 C pz 49 -1.997070 2 C s
95 -1.947177 4 S px 51 -1.811923 2 C py
96 1.716480 4 S py 97 -1.609733 4 S pz
25 -1.569247 1 Cl pz 24 1.081162 1 Cl py
Vector 34 Occ=0.000000D+00 E= 2.448453D-01
MO Center= -2.5D-02, -8.0D-03, 4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.276641 2 C s 50 2.773047 2 C px
66 -2.418025 3 H s 22 1.751517 1 Cl s
110 -1.440600 5 H s 51 -1.161699 2 C py
93 -0.978625 4 S pz 19 0.875562 1 Cl px
23 -0.855280 1 Cl px 45 -0.852221 2 C s
Vector 35 Occ=0.000000D+00 E= 2.603161D-01
MO Center= 4.0D-01, -1.5D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.219472 4 S s 49 -5.658556 2 C s
52 4.055333 2 C pz 22 3.460729 1 Cl s
66 -3.266761 3 H s 50 2.422529 2 C px
95 -2.319153 4 S px 111 -1.997055 5 H s
93 1.241495 4 S pz 51 -1.045953 2 C py
Vector 36 Occ=0.000000D+00 E= 2.741295D-01
MO Center= 5.9D-01, -2.6D-01, 1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 8.177508 3 H s 52 -7.086265 2 C pz
94 -5.001754 4 S s 22 -3.221626 1 Cl s
97 -1.734574 4 S pz 50 -1.643820 2 C px
25 1.049084 1 Cl pz 65 0.954352 3 H s
95 0.953406 4 S px 23 -0.879488 1 Cl px
Vector 37 Occ=0.000000D+00 E= 2.920898D-01
MO Center= 6.1D-01, -1.7D-01, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 24.495442 2 C s 94 -21.713708 4 S s
52 -7.288260 2 C pz 22 -5.570200 1 Cl s
97 -4.380804 4 S pz 95 4.199613 4 S px
111 2.536165 5 H s 96 -1.405381 4 S py
65 -1.320582 3 H s 66 1.311718 3 H s
Vector 38 Occ=0.000000D+00 E= 3.141307D-01
MO Center= -4.6D-01, 1.4D-01, 6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.558778 1 Cl s 49 -9.097532 2 C s
50 5.387832 2 C px 94 -4.144819 4 S s
23 3.831666 1 Cl px 52 -3.652115 2 C pz
66 2.639759 3 H s 97 -2.193776 4 S pz
65 2.044661 3 H s 51 -1.781252 2 C py
Vector 39 Occ=0.000000D+00 E= 3.462506D-01
MO Center= 2.5D-01, -1.1D-01, 7.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.439251 1 Cl s 49 -11.835503 2 C s
94 7.612417 4 S s 52 6.064101 2 C pz
50 5.320473 2 C px 66 -3.837526 3 H s
65 -3.713696 3 H s 23 3.367460 1 Cl px
51 -2.017983 2 C py 95 -1.675593 4 S px
Vector 40 Occ=0.000000D+00 E= 4.422971D-01
MO Center= 1.7D+00, -5.7D-01, -8.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.615649 2 C s 95 2.711551 4 S px
22 -2.625447 1 Cl s 94 -2.548714 4 S s
91 -2.527130 4 S px 50 -1.377978 2 C px
111 1.361254 5 H s 96 -1.128112 4 S py
92 1.049128 4 S py 97 0.855588 4 S pz
Vector 41 Occ=0.000000D+00 E= 4.594024D-01
MO Center= 1.1D+00, -2.3D-01, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.453784 4 S s 49 -7.371563 2 C s
52 3.188888 2 C pz 93 2.838880 4 S pz
22 2.113926 1 Cl s 111 -2.059661 5 H s
91 -1.479272 4 S px 95 -1.106212 4 S px
110 -1.029412 5 H s 96 0.991197 4 S py
Vector 42 Occ=0.000000D+00 E= 4.625414D-01
MO Center= 1.1D+00, -4.7D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.636069 2 C s 94 -2.647782 4 S s
92 -2.338852 4 S py 96 1.376543 4 S py
95 1.096631 4 S px 22 -1.016645 1 Cl s
52 -1.008713 2 C pz 93 -0.984619 4 S pz
89 0.853709 4 S py 111 0.679362 5 H s
Vector 43 Occ=0.000000D+00 E= 4.853161D-01
MO Center= 9.7D-01, -3.4D-01, -7.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.819856 2 C s 94 -0.962740 4 S s
92 0.841262 4 S py 22 -0.798535 1 Cl s
96 -0.530893 4 S py 107 0.383502 4 S d 2
103 0.380827 4 S d -2 65 -0.377429 3 H s
24 0.349297 1 Cl py 91 0.341442 4 S px
Vector 44 Occ=0.000000D+00 E= 4.909286D-01
MO Center= 1.4D-01, -3.8D-02, -8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.950840 2 C pz 65 -3.359772 3 H s
66 -2.934016 3 H s 94 2.595834 4 S s
49 2.540370 2 C s 110 2.015815 5 H s
93 1.517773 4 S pz 111 -1.458771 5 H s
50 1.281710 2 C px 97 -1.139961 4 S pz
Vector 45 Occ=0.000000D+00 E= 5.349046D-01
MO Center= 5.5D-01, -1.6D-01, -6.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.535553 4 S s 49 -4.797292 2 C s
22 3.961572 1 Cl s 110 -3.370444 5 H s
52 3.099670 2 C pz 66 -2.684657 3 H s
50 2.239789 2 C px 91 -1.833293 4 S px
93 -1.667068 4 S pz 19 1.450436 1 Cl px
Vector 46 Occ=0.000000D+00 E= 5.418127D-01
MO Center= 2.8D-02, -2.5D-02, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.664673 1 Cl py 24 -0.532423 1 Cl py
92 0.458458 4 S py 49 -0.407794 2 C s
104 0.385729 4 S d -1 94 0.354728 4 S s
32 -0.310720 1 Cl d -1 103 -0.303848 4 S d -2
110 -0.279490 5 H s 89 -0.266400 4 S py
Vector 47 Occ=0.000000D+00 E= 5.560419D-01
MO Center= -8.4D-01, 2.3D-01, 8.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.680361 2 C pz 66 -3.046637 3 H s
65 -2.642011 3 H s 94 2.520819 4 S s
45 2.287575 2 C s 19 -1.518356 1 Cl px
93 -1.243559 4 S pz 25 -1.224486 1 Cl pz
97 1.041163 4 S pz 49 0.954455 2 C s
Vector 48 Occ=0.000000D+00 E= 5.800596D-01
MO Center= -1.1D+00, 3.4D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.571533 2 C s 94 -2.738349 4 S s
22 -2.123818 1 Cl s 19 -1.849752 1 Cl px
21 -1.456951 1 Cl pz 52 -1.380670 2 C pz
25 1.352062 1 Cl pz 111 1.334241 5 H s
45 1.070157 2 C s 48 0.914571 2 C pz
Vector 49 Occ=0.000000D+00 E= 5.829012D-01
MO Center= -1.1D+00, 3.7D-01, 5.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.861722 2 C s 94 -1.525257 4 S s
20 1.429971 1 Cl py 22 -0.991494 1 Cl s
24 -0.840995 1 Cl py 111 0.618626 5 H s
52 -0.604568 2 C pz 17 -0.539692 1 Cl py
21 -0.531077 1 Cl pz 25 0.506077 1 Cl pz
Vector 50 Occ=0.000000D+00 E= 6.164692D-01
MO Center= -1.1D+00, 3.2D-01, 6.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.560533 4 S s 49 -4.111960 2 C s
52 3.147328 2 C pz 66 -2.343553 3 H s
22 1.911956 1 Cl s 97 1.109496 4 S pz
21 -1.103249 1 Cl pz 95 -0.759386 4 S px
65 -0.697158 3 H s 33 -0.619083 1 Cl d 0
Vector 51 Occ=0.000000D+00 E= 6.240179D-01
MO Center= -6.4D-01, 2.0D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.087396 1 Cl py 24 -0.768365 1 Cl py
92 -0.581309 4 S py 32 -0.569430 1 Cl d -1
17 -0.503457 1 Cl py 19 0.409787 1 Cl px
94 0.303373 4 S s 104 -0.303181 4 S d -1
96 0.296661 4 S py 51 0.283928 2 C py
Vector 52 Occ=0.000000D+00 E= 6.397102D-01
MO Center= -6.7D-01, 3.5D-02, 5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.153861 1 Cl s 46 1.740827 2 C px
49 -1.711439 2 C s 52 1.635209 2 C pz
94 1.593713 4 S s 66 -1.564179 3 H s
19 1.425029 1 Cl px 93 -1.140439 4 S pz
97 1.000441 4 S pz 65 -0.939384 3 H s
Vector 53 Occ=0.000000D+00 E= 6.421229D-01
MO Center= -5.7D-01, 3.1D-01, 5.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.533439 1 Cl s 49 -1.947978 2 C s
52 1.856006 2 C pz 66 -1.767060 3 H s
46 1.747320 2 C px 94 1.754772 4 S s
20 -1.285118 1 Cl py 93 -1.223273 4 S pz
65 -1.061344 3 H s 97 1.033152 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.889144D-01
MO Center= 7.0D-01, -2.2D-01, -5.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.280731 3 H s 94 -3.243754 4 S s
111 3.071126 5 H s 93 -1.900262 4 S pz
48 -1.853872 2 C pz 110 -1.846082 5 H s
97 1.678644 4 S pz 78 1.341004 4 S s
52 -1.055313 2 C pz 95 0.912076 4 S px
Vector 55 Occ=0.000000D+00 E= 7.360927D-01
MO Center= 5.9D-01, -2.1D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.621824 1 Cl s 65 -3.639028 3 H s
78 2.386981 4 S s 48 2.086804 2 C pz
50 1.987850 2 C px 45 1.446363 2 C s
49 -1.402244 2 C s 110 -1.363203 5 H s
52 1.167748 2 C pz 94 -1.024175 4 S s
Vector 56 Occ=0.000000D+00 E= 7.527328D-01
MO Center= 4.5D-01, -2.1D-01, 9.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.574134 2 C py 51 -1.127958 2 C py
43 -0.818840 2 C py 96 0.686290 4 S py
24 0.561359 1 Cl py 92 -0.516058 4 S py
20 -0.433317 1 Cl py 50 -0.434082 2 C px
46 0.335723 2 C px 42 -0.266740 2 C px
Vector 57 Occ=0.000000D+00 E= 7.594454D-01
MO Center= -1.3D-01, 3.4D-02, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.396665 4 S s 46 2.076723 2 C px
49 -2.011494 2 C s 22 1.930649 1 Cl s
78 -1.525042 4 S s 21 1.207907 1 Cl pz
111 -1.196522 5 H s 52 0.957062 2 C pz
25 -0.879998 1 Cl pz 19 0.810741 1 Cl px
Vector 58 Occ=0.000000D+00 E= 8.285969D-01
MO Center= 7.6D-01, -2.5D-01, -1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.487758 2 C s 49 -3.138038 2 C s
64 -2.286194 3 H s 22 -1.984697 1 Cl s
48 1.933308 2 C pz 97 1.852711 4 S pz
50 -1.656727 2 C px 94 1.280369 4 S s
66 1.267704 3 H s 93 -1.194407 4 S pz
Vector 59 Occ=0.000000D+00 E= 8.651737D-01
MO Center= -2.2D-01, 5.7D-02, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.910771 1 Cl s 78 3.350691 4 S s
48 2.364775 2 C pz 49 -2.134238 2 C s
50 1.998160 2 C px 94 -1.805852 4 S s
77 -1.019405 4 S s 65 -0.996756 3 H s
64 -0.880897 3 H s 6 -0.869149 1 Cl s
Vector 60 Occ=0.000000D+00 E= 8.855698D-01
MO Center= 5.0D-01, -1.7D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.288303 2 C s 94 -4.581461 4 S s
45 -3.655442 2 C s 64 2.120136 3 H s
48 -1.733326 2 C pz 78 1.668072 4 S s
46 -1.433955 2 C px 95 1.355066 4 S px
109 -1.346735 5 H s 22 -1.203484 1 Cl s
Vector 61 Occ=0.000000D+00 E= 9.365268D-01
MO Center= 3.3D-01, -7.8D-02, -6.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.013638 2 C py 116 -0.888018 5 H py
22 0.550264 1 Cl s 104 -0.552996 4 S d -1
20 -0.519973 1 Cl py 51 -0.460839 2 C py
78 -0.448434 4 S s 71 -0.395408 3 H py
52 -0.362984 2 C pz 31 -0.325629 1 Cl d -2
Vector 62 Occ=0.000000D+00 E= 9.393889D-01
MO Center= 4.5D-01, -1.4D-01, -3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.333974 1 Cl s 78 -2.596995 4 S s
49 -1.925915 2 C s 50 1.612145 2 C px
77 1.480961 4 S s 111 -1.215130 5 H s
52 -1.143606 2 C pz 6 -0.837375 1 Cl s
91 0.840184 4 S px 23 0.696783 1 Cl px
Vector 63 Occ=0.000000D+00 E= 9.951730D-01
MO Center= 1.4D-01, -3.1D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.469393 2 C s 94 -5.092968 4 S s
52 -2.589875 2 C pz 22 -2.490901 1 Cl s
48 1.918744 2 C pz 45 -1.874336 2 C s
95 1.510883 4 S px 78 1.377168 4 S s
41 1.049430 2 C s 66 1.033465 3 H s
Vector 64 Occ=0.000000D+00 E= 9.984256D-01
MO Center= 4.5D-01, 1.0D-01, -4.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.215767 2 C s 94 -3.956360 4 S s
22 -1.935387 1 Cl s 52 -1.910608 2 C pz
45 -1.558704 2 C s 47 -1.167529 2 C py
48 1.158755 2 C pz 78 1.149873 4 S s
95 0.995139 4 S px 92 0.857964 4 S py
Vector 65 Occ=0.000000D+00 E= 1.020279D+00
MO Center= 5.2D-01, -1.3D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.595626 1 Cl s 49 -3.540130 2 C s
78 3.245973 4 S s 45 -2.732787 2 C s
91 -1.572775 4 S px 77 -1.120487 4 S s
110 -1.076453 5 H s 23 1.027129 1 Cl px
48 1.019628 2 C pz 117 -0.898420 5 H pz
Vector 66 Occ=0.000000D+00 E= 1.137837D+00
MO Center= -2.2D-02, -9.2D-02, 6.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.419290 1 Cl s 46 1.592679 2 C px
49 -1.579821 2 C s 78 -1.469562 4 S s
48 -1.391177 2 C pz 5 1.255752 1 Cl s
50 1.249813 2 C px 23 1.163462 1 Cl px
6 -0.871403 1 Cl s 70 -0.835756 3 H px
Vector 67 Occ=0.000000D+00 E= 1.148064D+00
MO Center= 2.0D-01, -2.6D-02, 5.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.925594 2 C d -2 62 0.646083 2 C d 2
22 0.592928 1 Cl s 59 -0.532855 2 C d -1
104 -0.509655 4 S d -1 20 0.482475 1 Cl py
31 0.453010 1 Cl d -2 78 -0.435041 4 S s
46 0.349256 2 C px 48 -0.336326 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.247501D+00
MO Center= 3.9D-01, -2.4D-01, 7.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.274332 4 S s 45 -1.999749 2 C s
46 -1.420917 2 C px 48 1.174305 2 C pz
71 1.057225 3 H py 59 -0.982969 2 C d -1
64 0.969197 3 H s 22 0.819891 1 Cl s
6 -0.809143 1 Cl s 70 0.724112 3 H px
Vector 69 Occ=0.000000D+00 E= 1.252617D+00
MO Center= 4.0D-01, -8.5D-02, 4.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.438432 4 S s 45 -2.927390 2 C s
46 -2.054356 2 C px 48 1.778358 2 C pz
64 1.538233 3 H s 6 -1.326404 1 Cl s
49 1.306437 2 C s 94 -1.115449 4 S s
60 -1.044831 2 C d 0 65 -1.047995 3 H s
Vector 70 Occ=0.000000D+00 E= 1.339016D+00
MO Center= -4.3D-01, 1.2D-01, 5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.718825 1 Cl s 49 2.741140 2 C s
22 -2.444058 1 Cl s 46 2.210733 2 C px
5 -1.943983 1 Cl s 52 1.801156 2 C pz
65 -1.610077 3 H s 19 1.586646 1 Cl px
66 -1.476024 3 H s 94 1.439836 4 S s
Vector 71 Occ=0.000000D+00 E= 1.421601D+00
MO Center= -1.1D-01, 4.3D-02, -1.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.190368 2 C s 6 -4.161352 1 Cl s
78 -3.142665 4 S s 22 1.878745 1 Cl s
46 -1.738542 2 C px 19 -1.694866 1 Cl px
49 -1.679534 2 C s 5 1.453642 1 Cl s
110 1.436367 5 H s 88 1.237810 4 S px
Vector 72 Occ=0.000000D+00 E= 1.450277D+00
MO Center= 3.6D-01, -6.0D-02, -8.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.819711 2 C s 110 -2.173817 5 H s
49 -2.120484 2 C s 22 1.971958 1 Cl s
109 -1.977078 5 H s 90 -1.849912 4 S pz
6 -1.834651 1 Cl s 117 -1.714545 5 H pz
78 1.653709 4 S s 115 -1.522805 5 H px
Vector 73 Occ=0.000000D+00 E= 1.508458D+00
MO Center= 3.1D-01, -1.4D-01, 7.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.657500 4 S s 49 -2.121291 2 C s
90 -2.109714 4 S pz 61 1.764893 2 C d 1
45 1.724173 2 C s 60 1.722760 2 C d 0
52 1.642867 2 C pz 48 -1.389874 2 C pz
106 -1.244500 4 S d 1 46 1.236887 2 C px
Vector 74 Occ=0.000000D+00 E= 1.613516D+00
MO Center= 6.8D-01, -2.8D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.451301 3 H s 45 4.246050 2 C s
65 -3.357297 3 H s 48 2.782681 2 C pz
72 2.721176 3 H pz 49 -1.783587 2 C s
22 1.701974 1 Cl s 44 1.671188 2 C pz
41 1.617121 2 C s 70 1.352166 3 H px
Vector 75 Occ=0.000000D+00 E= 1.813264D+00
MO Center= 1.2D+00, -4.0D-01, -8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.923751 4 S py 86 -1.685668 4 S py
92 -1.219783 4 S py 88 0.696500 4 S px
96 0.652416 4 S py 85 -0.619691 4 S px
91 -0.446468 4 S px 83 0.384897 4 S py
95 0.256626 4 S px 59 0.217584 2 C d -1
Vector 76 Occ=0.000000D+00 E= 1.940808D+00
MO Center= 1.3D+00, -4.5D-01, -7.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.909576 4 S px 78 -1.958589 4 S s
109 1.818476 5 H s 85 -1.567027 4 S px
90 1.553090 4 S pz 94 1.404033 4 S s
45 1.341610 2 C s 89 -1.184149 4 S py
64 -1.133047 3 H s 49 -0.909633 2 C s
Vector 77 Occ=0.000000D+00 E= 2.051736D+00
MO Center= 1.1D+00, -3.7D-01, -7.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.397126 4 S s 49 -3.189163 2 C s
90 -3.014247 4 S pz 45 2.720707 2 C s
78 -2.280355 4 S s 52 1.916815 2 C pz
87 1.623270 4 S pz 48 -1.425366 2 C pz
88 1.159870 4 S px 111 -1.076194 5 H s
Vector 78 Occ=0.000000D+00 E= 2.304086D+00
MO Center= 9.4D-01, -3.1D-01, -6.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.634486 1 Cl py 14 0.612921 1 Cl py
98 0.604141 4 S d -2 102 0.583464 4 S d 2
99 0.574959 4 S d -1 103 -0.470601 4 S d -2
107 -0.443275 4 S d 2 104 -0.440844 4 S d -1
20 0.395129 1 Cl py 101 -0.250027 4 S d 1
Vector 79 Occ=0.000000D+00 E= 2.331508D+00
MO Center= 1.1D+00, -3.8D-01, -7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.181945 4 S s 109 -1.098924 5 H s
45 -0.901413 2 C s 106 -0.655548 4 S d 1
102 -0.555162 4 S d 2 107 0.539398 4 S d 2
100 -0.521457 4 S d 0 101 0.517671 4 S d 1
88 -0.501784 4 S px 103 -0.503730 4 S d -2
Vector 80 Occ=0.000000D+00 E= 2.357043D+00
MO Center= 1.2D+00, -3.8D-01, -8.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.855460 4 S d -1 104 -0.714639 4 S d -1
98 -0.503850 4 S d -2 103 0.426702 4 S d -2
102 -0.371954 4 S d 2 47 0.351832 2 C py
101 -0.315208 4 S d 1 107 0.307607 4 S d 2
106 0.282205 4 S d 1 59 -0.240280 2 C d -1
Vector 81 Occ=0.000000D+00 E= 2.385272D+00
MO Center= -1.1D+00, 3.3D-01, 4.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.898954 1 Cl py 14 1.749269 1 Cl py
20 1.094437 1 Cl py 8 -0.686233 1 Cl py
16 -0.640404 1 Cl px 13 0.589714 1 Cl px
24 -0.529833 1 Cl py 19 0.368301 1 Cl px
98 -0.283054 4 S d -2 103 0.239613 4 S d -2
Vector 82 Occ=0.000000D+00 E= 2.411511D+00
MO Center= -6.8D-01, 2.2D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.837158 1 Cl pz 15 -1.659529 1 Cl pz
21 -1.222963 1 Cl pz 49 -1.203454 2 C s
109 1.134914 5 H s 22 1.043051 1 Cl s
90 0.992662 4 S pz 106 0.781413 4 S d 1
48 0.761452 2 C pz 25 0.676572 1 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.450429D+00
MO Center= 8.3D-03, -2.4D-02, -4.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.652151 1 Cl s 64 1.390048 3 H s
94 1.315758 4 S s 16 -1.223874 1 Cl px
52 1.025096 2 C pz 13 0.955228 1 Cl px
50 0.957061 2 C px 18 -0.896280 1 Cl pz
65 -0.868824 3 H s 49 -0.813907 2 C s
Vector 84 Occ=0.000000D+00 E= 2.482806D+00
MO Center= -1.3D+00, 4.2D-01, 5.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039991 1 Cl d -1 32 -0.687005 1 Cl d -1
29 -0.314028 1 Cl d 1 49 -0.279403 2 C s
22 0.254450 1 Cl s 94 0.245584 4 S s
34 0.210466 1 Cl d 1 59 0.175950 2 C d -1
89 0.176621 4 S py 16 -0.157997 1 Cl px
Vector 85 Occ=0.000000D+00 E= 2.491672D+00
MO Center= -1.0D+00, 3.1D-01, 3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.817796 4 S s 49 -1.424641 2 C s
52 1.122006 2 C pz 45 1.035070 2 C s
28 0.871491 1 Cl d 0 90 -0.833854 4 S pz
78 -0.692102 4 S s 46 0.649658 2 C px
66 -0.624118 3 H s 33 -0.582220 1 Cl d 0
Vector 86 Occ=0.000000D+00 E= 2.514969D+00
MO Center= 7.0D-02, -4.2D-02, -7.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.562104 5 H s 90 1.399306 4 S pz
49 -1.389102 2 C s 64 -1.341801 3 H s
106 0.949143 4 S d 1 46 -0.785235 2 C px
66 0.786673 3 H s 94 0.753090 4 S s
105 0.738047 4 S d 0 93 0.710239 4 S pz
Vector 87 Occ=0.000000D+00 E= 2.564710D+00
MO Center= -9.4D-01, 2.9D-01, 3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.924743 1 Cl s 49 -1.612824 2 C s
45 1.278120 2 C s 16 -1.222532 1 Cl px
78 -1.107053 4 S s 94 1.039635 4 S s
13 0.945188 1 Cl px 50 0.901257 2 C px
52 0.763762 2 C pz 19 0.722092 1 Cl px
Vector 88 Occ=0.000000D+00 E= 2.601575D+00
MO Center= -1.3D+00, 4.0D-01, 5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.884432 1 Cl d -2 31 -0.753775 1 Cl d -2
30 0.655062 1 Cl d 2 35 -0.557246 1 Cl d 2
47 0.454083 2 C py 58 -0.253182 2 C d -2
20 -0.238267 1 Cl py 62 -0.195798 2 C d 2
46 0.148527 2 C px 103 0.135483 4 S d -2
Vector 89 Occ=0.000000D+00 E= 2.664794D+00
MO Center= -4.5D-01, 1.6D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.226091 5 H s 45 -1.588563 2 C s
90 1.592607 4 S pz 64 1.188665 3 H s
46 -0.951693 2 C px 108 -0.884268 5 H s
110 -0.815811 5 H s 78 0.770685 4 S s
48 0.758384 2 C pz 29 -0.688001 1 Cl d 1
Vector 90 Occ=0.000000D+00 E= 2.731357D+00
MO Center= 2.4D-01, -2.3D-02, -9.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.877217 5 H s 78 2.764505 4 S s
49 2.151120 2 C s 94 -1.642175 4 S s
88 -1.360740 4 S px 108 1.317608 5 H s
46 -1.217539 2 C px 45 -1.171522 2 C s
48 1.061123 2 C pz 110 0.996364 5 H s
Vector 91 Occ=0.000000D+00 E= 2.870502D+00
MO Center= -4.0D-01, 1.2D-01, 3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.005754 2 C s 78 -2.474590 4 S s
6 -2.091921 1 Cl s 48 -1.806576 2 C pz
16 -1.354123 1 Cl px 88 1.291075 4 S px
46 -1.224023 2 C px 64 0.878344 3 H s
13 0.864814 1 Cl px 19 -0.799170 1 Cl px
Vector 92 Occ=0.000000D+00 E= 2.880395D+00
MO Center= 2.7D-01, -1.3D-01, 6.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.498314 2 C py 39 -1.202473 2 C py
47 -0.740724 2 C py 45 0.619443 2 C s
42 0.541266 2 C px 78 -0.509307 4 S s
51 0.497950 2 C py 46 -0.484254 2 C px
38 -0.460767 2 C px 6 -0.367630 1 Cl s
Vector 93 Occ=0.000000D+00 E= 2.975195D+00
MO Center= 2.8D-01, -1.4D-01, 1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.416331 2 C s 64 -4.508269 3 H s
49 -4.278502 2 C s 94 1.859598 4 S s
72 1.535041 3 H pz 90 -1.504651 4 S pz
63 1.359801 3 H s 6 -1.306482 1 Cl s
48 1.187988 2 C pz 16 -0.974093 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.335296D+00
MO Center= 2.0D-01, -1.0D-01, 5.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.072910 1 Cl s 42 1.660586 2 C px
16 1.649601 1 Cl px 90 -1.282504 4 S pz
44 -1.245800 2 C pz 38 -1.003280 2 C px
46 0.993381 2 C px 45 -0.986518 2 C s
49 0.796847 2 C s 22 -0.792106 1 Cl s
Vector 95 Occ=0.000000D+00 E= 3.384432D+00
MO Center= 3.5D-01, -1.6D-01, 7.5D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.840975 2 C d -1 59 -0.573557 2 C d -1
68 0.457044 3 H py 47 0.354746 2 C py
53 0.354838 2 C d -2 57 0.334729 2 C d 2
56 -0.326335 2 C d 1 61 0.252655 2 C d 1
58 -0.246346 2 C d -2 43 -0.215463 2 C py
Vector 96 Occ=0.000000D+00 E= 3.409447D+00
MO Center= 4.2D-01, -1.7D-01, 7.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.440539 3 H s 45 -1.442315 2 C s
52 1.075617 2 C pz 94 1.032767 4 S s
44 -0.927392 2 C pz 65 -0.888960 3 H s
66 -0.834777 3 H s 61 0.758910 2 C d 1
6 0.723239 1 Cl s 22 0.610378 1 Cl s
Vector 97 Occ=0.000000D+00 E= 3.504372D+00
MO Center= 3.1D-01, -1.4D-01, 6.7D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.829562 2 C d -2 57 0.601564 2 C d 2
58 -0.556581 2 C d -2 54 -0.520100 2 C d -1
62 -0.396555 2 C d 2 59 0.358986 2 C d -1
20 -0.181012 1 Cl py 104 0.170458 4 S d -1
56 0.147295 2 C d 1 92 0.128880 4 S py
Vector 98 Occ=0.000000D+00 E= 3.555633D+00
MO Center= 2.6D-01, -1.2D-01, 5.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.567696 2 C pz 64 -2.549963 3 H s
42 1.414180 2 C px 72 1.330608 3 H pz
6 1.222027 1 Cl s 40 -1.164256 2 C pz
16 1.018920 1 Cl px 60 1.016643 2 C d 0
65 -0.861133 3 H s 45 0.851155 2 C s
Vector 99 Occ=0.000000D+00 E= 3.639025D+00
MO Center= 2.4D-01, -1.2D-01, 6.9D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.082742 2 C s 61 0.987106 2 C d 1
56 -0.708970 2 C d 1 57 -0.709490 2 C d 2
90 -0.537244 4 S pz 53 0.510897 2 C d -2
65 -0.481955 3 H s 62 0.434915 2 C d 2
64 0.386995 3 H s 66 -0.384346 3 H s
Vector 100 Occ=0.000000D+00 E= 3.715791D+00
MO Center= 2.9D-01, -1.3D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.380105 4 S s 61 -0.937614 2 C d 1
60 -0.911276 2 C d 0 46 -0.894985 2 C px
48 0.888269 2 C pz 94 -0.832823 4 S s
55 0.717182 2 C d 0 45 -0.646998 2 C s
88 -0.625163 4 S px 56 0.579408 2 C d 1
Vector 101 Occ=0.000000D+00 E= 3.831972D+00
MO Center= 2.8D-01, 2.7D-02, -1.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.152351 5 H py 116 -0.761561 5 H py
112 0.454977 5 H px 115 -0.299401 5 H px
49 0.249097 2 C s 92 0.232803 4 S py
94 -0.196704 4 S s 22 -0.194320 1 Cl s
52 -0.122595 2 C pz 91 0.119696 4 S px
Vector 102 Occ=0.000000D+00 E= 3.935241D+00
MO Center= 2.7D-01, 2.5D-02, -1.6D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.039208 5 H px 78 1.018501 4 S s
115 -0.885268 5 H px 49 0.783811 2 C s
114 -0.586234 5 H pz 94 -0.501295 4 S s
88 -0.473221 4 S px 45 -0.456588 2 C s
64 0.457643 3 H s 65 -0.418447 3 H s
Vector 103 Occ=0.000000D+00 E= 4.070477D+00
MO Center= 3.0D-01, -5.0D-03, -1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.361597 2 C s 78 -1.213433 4 S s
110 1.159286 5 H s 117 1.103738 5 H pz
114 -1.054173 5 H pz 22 -0.947901 1 Cl s
64 0.766002 3 H s 115 0.699156 5 H px
44 -0.599072 2 C pz 112 -0.545193 5 H px
Vector 104 Occ=0.000000D+00 E= 4.094531D+00
MO Center= 6.6D-01, -2.7D-01, 1.3D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.108063 3 H py 71 -0.907525 3 H py
54 -0.444089 2 C d -1 47 0.407084 2 C py
59 0.408319 2 C d -1 67 0.292430 3 H px
70 -0.258312 3 H px 49 0.254627 2 C s
78 -0.215071 4 S s 117 0.209011 5 H pz
Vector 105 Occ=0.000000D+00 E= 4.190786D+00
MO Center= 6.3D-01, -2.5D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.032281 3 H px 46 0.954047 2 C px
67 0.955598 3 H px 78 -0.942087 4 S s
94 -0.573954 4 S s 48 -0.530730 2 C pz
69 -0.527656 3 H pz 60 -0.510958 2 C d 0
22 0.483347 1 Cl s 6 0.473216 1 Cl s
Vector 106 Occ=0.000000D+00 E= 4.912156D+00
MO Center= 6.0D-01, -2.5D-01, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.744217 2 C s 65 -1.462402 3 H s
69 -1.160364 3 H pz 94 0.704985 4 S s
22 0.662995 1 Cl s 44 -0.658145 2 C pz
52 0.651609 2 C pz 72 0.654227 3 H pz
55 -0.600401 2 C d 0 56 0.523199 2 C d 1
Vector 107 Occ=0.000000D+00 E= 7.971362D+00
MO Center= 1.2D+00, -3.9D-01, -8.6D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.017587 4 S s 75 -2.553417 4 S s
77 -1.888684 4 S s 78 0.898330 4 S s
111 0.496276 5 H s 74 0.452890 4 S s
88 0.413789 4 S px 94 -0.411930 4 S s
109 0.410226 5 H s 91 -0.342388 4 S px
Vector 108 Occ=0.000000D+00 E= 9.814465D+00
MO Center= -1.4D+00, 4.3D-01, 5.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.198871 1 Cl s 3 -2.676103 1 Cl s
5 -2.092977 1 Cl s 22 -2.059437 1 Cl s
6 1.835841 1 Cl s 49 1.705225 2 C s
45 -0.912674 2 C s 23 -0.751641 1 Cl px
50 -0.721620 2 C px 19 0.487217 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.726178D+01
MO Center= 1.2D+00, -4.0D-01, -8.6D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.287463 4 S py 80 -1.132131 4 S py
86 -0.891539 4 S py 89 0.556821 4 S py
82 0.484704 4 S px 79 -0.426226 4 S px
85 -0.335635 4 S px 92 -0.318972 4 S py
88 0.208352 4 S px 96 0.175030 4 S py
Vector 110 Occ=0.000000D+00 E= 1.740474D+01
MO Center= 1.2D+00, -4.0D-01, -8.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.097854 4 S px 79 -0.955110 4 S px
85 -0.818715 4 S px 88 0.753505 4 S px
84 0.730107 4 S pz 81 -0.634905 4 S pz
87 -0.549613 4 S pz 90 0.538432 4 S pz
83 -0.455325 4 S py 78 -0.401685 4 S s
Vector 111 Occ=0.000000D+00 E= 1.754096D+01
MO Center= 1.2D+00, -4.0D-01, -8.5D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -1.317094 4 S s 84 1.201521 4 S pz
49 1.108517 2 C s 45 -1.037117 2 C s
81 -1.033912 4 S pz 90 1.012828 4 S pz
87 -0.966875 4 S pz 78 0.926024 4 S s
82 -0.714748 4 S px 79 0.615384 4 S px
Vector 112 Occ=0.000000D+00 E= 2.360745D+01
MO Center= 3.0D-01, -1.4D-01, 6.6D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.201591 2 C s 36 2.026289 2 C s
64 -0.687056 3 H s 41 0.670364 2 C s
94 -0.423102 4 S s 49 0.414935 2 C s
48 0.325638 2 C pz 44 0.273383 2 C pz
72 0.262931 3 H pz 52 -0.243566 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.583015D+01
MO Center= -1.4D+00, 4.3D-01, 5.7D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.260332 1 Cl py 8 3.228727 1 Cl py
14 -2.292986 1 Cl py 17 1.196482 1 Cl py
10 1.092999 1 Cl px 7 1.082407 1 Cl px
13 -0.768786 1 Cl px 20 -0.571946 1 Cl py
16 0.401578 1 Cl px 24 0.292700 1 Cl py
Vector 114 Occ=0.000000D+00 E= 2.599411D+01
MO Center= -1.4D+00, 4.3D-01, 5.7D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.453645 1 Cl pz 9 3.425461 1 Cl pz
15 -2.460547 1 Cl pz 18 1.339726 1 Cl pz
21 -0.656398 1 Cl pz 25 0.368394 1 Cl pz
111 0.290686 5 H s 66 -0.263118 3 H s
22 0.191267 1 Cl s 97 0.174287 4 S pz
Vector 115 Occ=0.000000D+00 E= 2.691769D+01
MO Center= -1.3D+00, 4.2D-01, 5.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.354410 1 Cl px 10 3.352486 1 Cl px
13 -2.578457 1 Cl px 16 1.802629 1 Cl px
45 -1.244702 2 C s 6 1.199700 1 Cl s
49 1.144004 2 C s 8 -1.123215 1 Cl py
11 -1.122563 1 Cl py 14 0.863461 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.884816D+02
MO Center= 1.2D+00, -4.0D-01, -8.6D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880941 4 S s 73 -1.538552 4 S s
75 -1.366158 4 S s 76 0.911636 4 S s
77 -0.409351 4 S s 78 0.202615 4 S s
111 0.108222 5 H s 94 -0.103118 4 S s
109 0.081992 5 H s 88 0.080134 4 S px
Vector 117 Occ=0.000000D+00 E= 2.151127D+02
MO Center= -1.4D+00, 4.3D-01, 5.7D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918952 1 Cl s 1 -1.542360 1 Cl s
3 -1.458071 1 Cl s 4 0.998664 1 Cl s
5 -0.474179 1 Cl s 22 -0.474524 1 Cl s
6 0.412256 1 Cl s 49 0.387655 2 C s
45 -0.199034 2 C s 23 -0.171490 1 Cl px
center of mass
--------------
x = -0.09937763 y = 0.00647767 z = 0.00383921
moments of inertia (a.u.)
------------------
204.052648812422 131.795809324892 205.505086670947
131.795809324892 573.428187211840 -63.601099687197
205.505086670947 -63.601099687197 453.971010363543
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.375384 0.697132 0.697132 -1.769647
1 0 1 0 0.143832 0.274590 0.274590 -0.405347
1 0 0 1 -0.255826 0.115653 0.115653 -0.487132
2 2 0 0 -34.359251 -119.266279 -119.266279 204.173307
2 1 1 0 0.273248 32.799489 32.799489 -65.325730
2 1 0 1 3.546704 51.872849 51.872849 -100.198994
2 0 2 0 -33.010539 -27.011175 -27.011175 21.011811
2 0 1 1 -1.005425 -15.718082 -15.718082 30.430739
2 0 0 2 -30.104746 -60.190013 -60.190013 90.275281
Line search:
step= 1.00 grad=-2.8D-04 hess= 1.9D-05 energy= -897.265021 mode=restrict
new step= 4.00 predicted energy= -897.265576
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 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.37935725 0.41481221 0.53016524
2 C 6.0000 0.30669091 -0.14162885 0.66517695
3 H 1.0000 0.76446941 -0.28990766 1.62941470
4 S 16.0000 1.21407576 -0.43867345 -0.87265238
5 H 1.0000 0.27473190 0.06532189 -1.69927694
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 126.1104314461
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.1628182685 -1.9678217124 -1.9434502284
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 194.8
Time prior to 1st pass: 194.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2639004460 -1.02D+03 4.86D-03 5.96D-03 195.6
d= 0,ls=0.0,diis 2 -897.2653851718 -1.48D-03 3.48D-03 6.59D-04 196.4
d= 0,ls=0.0,diis 3 -897.2653581694 2.70D-05 1.89D-03 8.44D-04 197.1
d= 0,ls=0.0,diis 4 -897.2654789561 -1.21D-04 5.18D-04 1.35D-04 197.9
d= 0,ls=0.0,diis 5 -897.2654980568 -1.91D-05 4.02D-04 6.68D-06 198.7
d= 0,ls=0.0,diis 6 -897.2654989678 -9.11D-07 4.28D-05 7.45D-07 199.4
d= 0,ls=0.0,diis 7 -897.2654990836 -1.16D-07 5.47D-05 2.68D-08 200.2
d= 0,ls=0.0,diis 8 -897.2654990893 -5.72D-09 2.05D-05 5.57D-09 201.0
d= 0,ls=0.0,diis 9 -897.2654990904 -1.10D-09 8.12D-06 6.96D-10 201.7
Total DFT energy = -897.265499090430
One electron energy = -1497.288226909419
Coulomb energy = 533.719268885599
Exchange-Corr. energy = -59.806972512722
Nuclear repulsion energy = 126.110431446113
Numeric. integr. density = 42.000002887287
Total iterative time = 6.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.005014D+02
MO Center= -1.4D+00, 4.1D-01, 5.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653732 1 Cl s 1 0.411804 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785786D+01
MO Center= 1.2D+00, -4.4D-01, -8.7D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654013 4 S s 73 0.411092 4 S s
Vector 3 Occ=2.000000D+00 E=-9.697185D+00
MO Center= 3.1D-01, -1.4D-01, 6.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563489 2 C s 37 0.462466 2 C s
Vector 4 Occ=2.000000D+00 E=-8.991934D+00
MO Center= -1.4D+00, 4.1D-01, 5.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610184 1 Cl s 3 0.496274 1 Cl s
2 -0.326386 1 Cl s 1 -0.121772 1 Cl s
5 0.062690 1 Cl s 22 0.032819 1 Cl s
6 -0.030230 1 Cl s 49 -0.025035 2 C s
Vector 5 Occ=2.000000D+00 E=-7.490582D+00
MO Center= 1.2D+00, -4.4D-01, -8.7D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592849 4 S s 75 0.515763 4 S s
74 -0.319548 4 S s 73 -0.119592 4 S s
77 0.057670 4 S s
Vector 6 Occ=2.000000D+00 E=-6.818163D+00
MO Center= -1.4D+00, 4.2D-01, 5.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.159795 1 Cl px 8 -0.403967 1 Cl py
10 0.312889 1 Cl px 11 -0.108981 1 Cl py
9 0.094954 1 Cl pz 13 0.051397 1 Cl px
12 0.025615 1 Cl pz
Vector 7 Occ=2.000000D+00 E=-6.808641D+00
MO Center= -1.4D+00, 4.1D-01, 5.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.224463 1 Cl pz 12 0.330248 1 Cl pz
7 -0.121757 1 Cl px 8 -0.061752 1 Cl py
15 0.053865 1 Cl pz 10 -0.032840 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.807410D+00
MO Center= -1.4D+00, 4.1D-01, 5.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.162321 1 Cl py 7 0.396816 1 Cl px
11 0.313476 1 Cl py 10 0.107021 1 Cl px
9 0.098072 1 Cl pz 14 0.051041 1 Cl py
12 0.026450 1 Cl pz
Vector 9 Occ=2.000000D+00 E=-5.513405D+00
MO Center= 1.2D+00, -4.4D-01, -8.7D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.671927 4 S pz 81 0.359081 4 S pz
83 -0.156224 4 S py 82 0.153134 4 S px
80 -0.083468 4 S py 79 0.081819 4 S px
87 0.059277 4 S pz
Vector 10 Occ=2.000000D+00 E=-5.509312D+00
MO Center= 1.2D+00, -4.4D-01, -8.7D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.625247 4 S px 79 0.334230 4 S px
83 -0.259412 4 S py 84 -0.202781 4 S pz
80 -0.138670 4 S py 81 -0.108420 4 S pz
85 0.054832 4 S px
Vector 11 Occ=2.000000D+00 E=-5.502002D+00
MO Center= 1.2D+00, -4.4D-01, -8.7D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.638761 4 S py 80 0.341535 4 S py
82 0.291618 4 S px 79 0.155926 4 S px
84 0.082014 4 S pz 86 0.054483 4 S py
81 0.043861 4 S pz
Vector 12 Occ=2.000000D+00 E=-5.788193D-01
MO Center= -8.9D-01, 2.6D-01, 4.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.534011 1 Cl s 6 0.504488 1 Cl s
4 -0.354958 1 Cl s 3 -0.192686 1 Cl s
41 0.191812 2 C s 77 0.136960 4 S s
22 -0.127769 1 Cl s 2 0.094993 1 Cl s
78 0.091486 4 S s 49 0.084948 2 C s
Vector 13 Occ=2.000000D+00 E=-4.877936D-01
MO Center= 6.4D-01, -2.2D-01, -5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.559088 4 S s 78 0.349770 4 S s
76 -0.311787 4 S s 5 -0.233972 1 Cl s
6 -0.224161 1 Cl s 75 -0.185155 4 S s
4 0.151937 1 Cl s 41 0.130295 2 C s
109 0.106910 5 H s 45 0.087257 2 C s
Vector 14 Occ=2.000000D+00 E=-3.318412D-01
MO Center= 2.0D-01, -8.8D-02, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.369944 2 C s 45 0.264172 2 C s
6 -0.222602 1 Cl s 77 -0.209911 4 S s
5 -0.192316 1 Cl s 64 0.158265 3 H s
78 -0.153500 4 S s 90 0.147970 4 S pz
16 0.140231 1 Cl px 37 -0.137230 2 C s
Vector 15 Occ=2.000000D+00 E=-2.082811D-01
MO Center= -1.1D-01, 1.2D-02, 4.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.316604 1 Cl px 7 -0.202471 1 Cl px
90 -0.186126 4 S pz 78 -0.173035 4 S s
42 -0.169941 2 C px 88 -0.158673 4 S px
19 0.150845 1 Cl px 77 -0.148020 4 S s
109 0.147765 5 H s 6 -0.146788 1 Cl s
Vector 16 Occ=2.000000D+00 E=-1.782683D-01
MO Center= 3.8D-01, -1.4D-01, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.295521 4 S pz 44 -0.232745 2 C pz
64 -0.201749 3 H s 18 -0.171591 1 Cl pz
40 -0.165171 2 C pz 87 0.150434 4 S pz
63 -0.132953 3 H s 109 -0.131421 5 H s
48 -0.110049 2 C pz 9 0.108995 1 Cl pz
Vector 17 Occ=2.000000D+00 E=-1.355476D-01
MO Center= 3.9D-01, -1.6D-01, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.291782 4 S s 88 0.285753 4 S px
77 0.217956 4 S s 16 0.210236 1 Cl px
18 0.206536 1 Cl pz 109 -0.165371 5 H s
85 0.158596 4 S px 89 -0.144421 4 S py
42 -0.135045 2 C px 7 -0.133335 1 Cl px
Vector 18 Occ=2.000000D+00 E=-1.123623D-01
MO Center= -8.9D-01, 2.5D-01, 4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.449013 1 Cl py 8 -0.278722 1 Cl py
20 0.271140 1 Cl py 14 0.205752 1 Cl py
16 0.173435 1 Cl px 43 0.135230 2 C py
89 0.123614 4 S py 7 -0.108139 1 Cl px
19 0.102810 1 Cl px 47 0.096083 2 C py
Vector 19 Occ=2.000000D+00 E=-7.666230D-02
MO Center= -7.1D-01, 1.9D-01, 2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.483117 1 Cl pz 21 0.339261 1 Cl pz
9 -0.300624 1 Cl pz 15 0.226156 1 Cl pz
88 -0.202785 4 S px 90 0.122886 4 S pz
85 -0.104801 4 S px 44 -0.098026 2 C pz
89 0.094787 4 S py 91 -0.094931 4 S px
Vector 20 Occ=2.000000D+00 E=-4.736903D-02
MO Center= 7.1D-01, -2.6D-01, -5.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.447457 4 S py 92 0.246607 4 S py
17 -0.233250 1 Cl py 86 0.217913 4 S py
88 0.212147 4 S px 20 -0.165893 1 Cl py
83 -0.152498 4 S py 8 0.144029 1 Cl py
91 0.121653 4 S px 14 -0.109414 1 Cl py
Vector 21 Occ=2.000000D+00 E= 9.608133D-02
MO Center= 3.3D-01, -1.4D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.535649 2 C py 47 0.387557 2 C py
94 0.358384 4 S s 43 0.322006 2 C py
111 -0.297366 5 H s 24 -0.237746 1 Cl py
96 -0.237989 4 S py 95 -0.216384 4 S px
39 0.214421 2 C py 89 -0.206472 4 S py
Vector 22 Occ=0.000000D+00 E= 1.140375D-01
MO Center= 6.3D-01, -3.7D-02, -1.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.513104 4 S s 111 -3.198928 5 H s
49 -2.110103 2 C s 66 -2.057605 3 H s
22 1.768082 1 Cl s 52 1.713665 2 C pz
95 -1.599440 4 S px 50 0.715399 2 C px
96 0.705368 4 S py 23 0.618164 1 Cl px
Vector 23 Occ=0.000000D+00 E= 1.231032D-01
MO Center= 9.8D-01, -3.2D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.750442 2 C s 66 -3.476618 3 H s
94 -1.402396 4 S s 111 1.206536 5 H s
52 0.887644 2 C pz 22 -0.728314 1 Cl s
95 0.514285 4 S px 23 -0.506574 1 Cl px
97 -0.450713 4 S pz 50 0.371026 2 C px
Vector 24 Occ=0.000000D+00 E= 1.349359D-01
MO Center= -6.6D-01, 1.9D-01, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.402788 1 Cl s 66 -3.142692 3 H s
49 -2.844002 2 C s 52 2.113366 2 C pz
50 1.844419 2 C px 23 1.554921 1 Cl px
94 1.345706 4 S s 111 0.982885 5 H s
95 -0.583461 4 S px 97 0.582952 4 S pz
Vector 25 Occ=0.000000D+00 E= 1.474734D-01
MO Center= 2.4D-01, -5.2D-02, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.327218 4 S s 22 2.178573 1 Cl s
97 -1.843117 4 S pz 66 1.586670 3 H s
52 -1.440806 2 C pz 23 1.394891 1 Cl px
95 1.331989 4 S px 50 1.304661 2 C px
111 -0.859448 5 H s 91 -0.559552 4 S px
Vector 26 Occ=0.000000D+00 E= 1.720399D-01
MO Center= 1.1D+00, -5.5D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.872329 4 S py 92 -1.025182 4 S py
95 0.527988 4 S px 51 -0.391517 2 C py
66 0.365720 3 H s 91 -0.290319 4 S px
24 0.283154 1 Cl py 94 -0.263860 4 S s
52 -0.244142 2 C pz 23 0.208780 1 Cl px
Vector 27 Occ=0.000000D+00 E= 1.773576D-01
MO Center= 1.7D+00, -6.1D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.552250 4 S s 97 2.192748 4 S pz
66 -2.019568 3 H s 95 1.345589 4 S px
50 -1.326398 2 C px 52 1.101868 2 C pz
22 -0.949171 1 Cl s 91 -0.722538 4 S px
25 -0.661841 1 Cl pz 23 -0.653138 1 Cl px
Vector 28 Occ=0.000000D+00 E= 2.064764D-01
MO Center= -3.5D-01, 4.7D-02, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.579157 2 C s 111 -2.103426 5 H s
97 -1.941612 4 S pz 93 1.154127 4 S pz
45 -0.979535 2 C s 110 0.974158 5 H s
25 0.847143 1 Cl pz 23 -0.831041 1 Cl px
94 0.571165 4 S s 19 0.550018 1 Cl px
Vector 29 Occ=0.000000D+00 E= 2.084783D-01
MO Center= -1.2D+00, 3.9D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.014126 4 S s 24 -1.588166 1 Cl py
96 1.024825 4 S py 49 -0.968409 2 C s
52 0.819780 2 C pz 20 0.711794 1 Cl py
66 -0.587504 3 H s 23 -0.480341 1 Cl px
97 0.426337 4 S pz 50 -0.299475 2 C px
Vector 30 Occ=0.000000D+00 E= 2.149584D-01
MO Center= 4.1D-01, -1.2D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 9.827633 4 S s 49 -3.827040 2 C s
52 3.395503 2 C pz 50 -2.623122 2 C px
66 -2.611367 3 H s 97 2.407538 4 S pz
22 -1.894335 1 Cl s 95 -1.352702 4 S px
110 -1.310437 5 H s 51 0.956993 2 C py
Vector 31 Occ=0.000000D+00 E= 2.276833D-01
MO Center= 2.3D-01, -1.5D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.241717 2 C s 22 -2.084811 1 Cl s
94 -1.832506 4 S s 25 -1.781323 1 Cl pz
97 -1.756115 4 S pz 95 1.497088 4 S px
50 -1.290062 2 C px 78 1.193149 4 S s
93 0.955932 4 S pz 52 0.944190 2 C pz
Vector 32 Occ=0.000000D+00 E= 2.330563D-01
MO Center= 2.9D-01, -7.3D-02, -2.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.910715 4 S s 111 -4.713538 5 H s
49 -2.955917 2 C s 95 -2.428143 4 S px
52 2.039094 2 C pz 22 1.904743 1 Cl s
51 1.463348 2 C py 50 1.419794 2 C px
25 -1.193436 1 Cl pz 97 -1.187260 4 S pz
Vector 33 Occ=0.000000D+00 E= 2.397204D-01
MO Center= 1.4D-02, -4.7D-02, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.788811 4 S s 111 -4.637654 5 H s
49 -3.459170 2 C s 52 1.800696 2 C pz
50 -1.668623 2 C px 95 -1.551813 4 S px
96 1.407661 4 S py 25 -1.322368 1 Cl pz
110 1.252569 5 H s 93 1.129125 4 S pz
Vector 34 Occ=0.000000D+00 E= 2.417666D-01
MO Center= -2.4D-01, 1.6D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.580185 4 S s 111 -3.360071 5 H s
49 2.344591 2 C s 66 -1.804428 3 H s
51 -1.764113 2 C py 52 1.395452 2 C pz
96 1.219592 4 S py 97 -1.192326 4 S pz
95 -1.160840 4 S px 24 1.122195 1 Cl py
Vector 35 Occ=0.000000D+00 E= 2.581088D-01
MO Center= 4.5D-01, -2.0D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.454627 4 S s 49 -4.969380 2 C s
22 3.758848 1 Cl s 52 3.645512 2 C pz
66 -3.300346 3 H s 50 2.886364 2 C px
95 -2.272382 4 S px 111 -1.921179 5 H s
51 -1.245045 2 C py 96 1.007481 4 S py
Vector 36 Occ=0.000000D+00 E= 2.728320D-01
MO Center= 5.9D-01, -2.4D-01, 1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 8.446529 3 H s 52 -7.621251 2 C pz
94 -6.117828 4 S s 22 -3.684537 1 Cl s
97 -1.944770 4 S pz 50 -1.845657 2 C px
95 1.132403 4 S px 25 1.058641 1 Cl pz
23 -0.961979 1 Cl px 65 0.966269 3 H s
Vector 37 Occ=0.000000D+00 E= 2.900128D-01
MO Center= 6.3D-01, -1.4D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 23.630152 2 C s 94 -20.613168 4 S s
52 -6.826154 2 C pz 22 -5.376731 1 Cl s
97 -4.227271 4 S pz 95 3.868245 4 S px
111 2.531442 5 H s 96 -1.543716 4 S py
23 -1.293769 1 Cl px 65 -1.283224 3 H s
Vector 38 Occ=0.000000D+00 E= 3.145794D-01
MO Center= -5.7D-01, 1.8D-01, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.912236 1 Cl s 49 -9.834258 2 C s
50 5.312617 2 C px 23 4.035312 1 Cl px
94 -3.140795 4 S s 52 -2.774672 2 C pz
66 2.122701 3 H s 97 -1.927987 4 S pz
51 -1.914492 2 C py 65 1.755974 3 H s
Vector 39 Occ=0.000000D+00 E= 3.441395D-01
MO Center= 3.9D-01, -1.4D-01, 7.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.908608 1 Cl s 49 -9.640498 2 C s
94 6.834095 4 S s 52 5.984522 2 C pz
50 4.826137 2 C px 65 -3.909037 3 H s
66 -3.904674 3 H s 23 2.908944 1 Cl px
51 -1.724535 2 C py 45 1.494610 2 C s
Vector 40 Occ=0.000000D+00 E= 4.414809D-01
MO Center= 1.7D+00, -6.2D-01, -8.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.518045 2 C s 94 -2.675871 4 S s
95 2.643142 4 S px 22 -2.541451 1 Cl s
91 -2.421476 4 S px 111 1.335730 5 H s
50 -1.321594 2 C px 96 -1.297801 4 S py
92 1.204447 4 S py 52 -0.826650 2 C pz
Vector 41 Occ=0.000000D+00 E= 4.562144D-01
MO Center= 1.1D+00, -3.1D-01, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.671049 4 S s 49 -6.323856 2 C s
52 3.030838 2 C pz 93 2.919841 4 S pz
111 -1.972193 5 H s 22 1.852072 1 Cl s
91 -1.421593 4 S px 97 -1.074780 4 S pz
110 -0.978293 5 H s 95 -0.926309 4 S px
Vector 42 Occ=0.000000D+00 E= 4.642514D-01
MO Center= 1.2D+00, -4.8D-01, -1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.327157 4 S py 49 2.312266 2 C s
94 -2.050857 4 S s 96 1.374188 4 S py
22 -1.170300 1 Cl s 95 1.167905 4 S px
91 -0.860536 4 S px 89 0.849073 4 S py
52 -0.828818 2 C pz 93 -0.825582 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.867417D-01
MO Center= 6.2D-01, -2.9D-01, -5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.316912 2 C s 65 -1.713789 3 H s
22 -1.407414 1 Cl s 66 -1.322989 3 H s
94 -1.246651 4 S s 52 0.961268 2 C pz
23 -0.862503 1 Cl px 110 0.793675 5 H s
92 0.623099 4 S py 19 0.581260 1 Cl px
Vector 44 Occ=0.000000D+00 E= 4.899556D-01
MO Center= 4.1D-01, -1.1D-01, -2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.498825 2 C pz 65 -2.906852 3 H s
66 -2.584617 3 H s 94 2.510441 4 S s
110 1.709222 5 H s 49 1.522228 2 C s
50 1.515578 2 C px 111 -1.457290 5 H s
93 1.349653 4 S pz 97 -1.052764 4 S pz
Vector 45 Occ=0.000000D+00 E= 5.330027D-01
MO Center= 5.4D-01, -1.5D-01, -6.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.633762 4 S s 49 -4.796832 2 C s
22 3.844847 1 Cl s 110 -3.386768 5 H s
52 3.149319 2 C pz 66 -2.681029 3 H s
50 2.097962 2 C px 91 -1.843104 4 S px
93 -1.581607 4 S pz 19 1.420866 1 Cl px
Vector 46 Occ=0.000000D+00 E= 5.400389D-01
MO Center= 1.0D-01, -8.9D-02, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.133809 2 C s 94 -1.004520 4 S s
110 0.736538 5 H s 20 -0.644742 1 Cl py
22 -0.555302 1 Cl s 92 -0.554743 4 S py
24 0.533652 1 Cl py 97 -0.419446 4 S pz
52 -0.407102 2 C pz 93 0.394186 4 S pz
Vector 47 Occ=0.000000D+00 E= 5.538840D-01
MO Center= -8.9D-01, 2.4D-01, 8.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.483969 2 C pz 66 -3.021967 3 H s
65 -2.636465 3 H s 45 2.292437 2 C s
94 2.202783 4 S s 19 -1.694431 1 Cl px
93 -1.245917 4 S pz 49 1.090437 2 C s
25 -1.067494 1 Cl pz 97 1.033755 4 S pz
Vector 48 Occ=0.000000D+00 E= 5.786153D-01
MO Center= -1.1D+00, 2.9D-01, 2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.275052 2 C s 94 -1.971837 4 S s
22 -1.559802 1 Cl s 19 -1.515617 1 Cl px
21 -1.339709 1 Cl pz 52 -1.334867 2 C pz
25 1.249231 1 Cl pz 111 1.085580 5 H s
48 0.806182 2 C pz 45 0.795828 2 C s
Vector 49 Occ=0.000000D+00 E= 5.831318D-01
MO Center= -1.1D+00, 3.7D-01, 4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.811494 2 C s 94 -2.615677 4 S s
22 -1.497942 1 Cl s 20 1.380123 1 Cl py
52 -1.146505 2 C pz 111 1.032620 5 H s
21 -0.952930 1 Cl pz 25 0.900029 1 Cl pz
24 -0.761414 1 Cl py 19 -0.704971 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.155397D-01
MO Center= -1.1D+00, 2.9D-01, 6.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.992279 4 S s 49 -3.537124 2 C s
52 3.137182 2 C pz 66 -2.516807 3 H s
22 2.051722 1 Cl s 21 -1.185300 1 Cl pz
97 1.074103 4 S pz 65 -0.773437 3 H s
50 0.742539 2 C px 95 -0.654500 4 S px
Vector 51 Occ=0.000000D+00 E= 6.229839D-01
MO Center= -6.0D-01, 1.8D-01, 9.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.850620 1 Cl py 94 0.715741 4 S s
24 -0.638451 1 Cl py 32 -0.612459 1 Cl d -1
92 -0.523746 4 S py 52 0.439249 2 C pz
49 -0.423585 2 C s 17 -0.389031 1 Cl py
19 0.361863 1 Cl px 66 -0.351268 3 H s
Vector 52 Occ=0.000000D+00 E= 6.360628D-01
MO Center= -9.0D-01, 1.4D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.231549 1 Cl py 19 1.047953 1 Cl px
46 0.922653 2 C px 22 0.858420 1 Cl s
24 -0.862237 1 Cl py 52 0.724064 2 C pz
17 -0.716358 1 Cl py 94 0.692525 4 S s
66 -0.671623 3 H s 49 -0.640413 2 C s
Vector 53 Occ=0.000000D+00 E= 6.440423D-01
MO Center= -4.7D-01, 2.1D-01, 5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.347660 1 Cl s 49 -2.348171 2 C s
52 2.300229 2 C pz 46 2.278523 2 C px
66 -2.112067 3 H s 94 2.041345 4 S s
93 -1.454843 4 S pz 65 -1.439411 3 H s
19 1.373786 1 Cl px 97 1.156781 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.892331D-01
MO Center= 7.1D-01, -2.2D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.353749 4 S s 65 3.183240 3 H s
111 3.070706 5 H s 93 -1.895856 4 S pz
110 -1.866001 5 H s 48 -1.788546 2 C pz
97 1.591184 4 S pz 78 1.347421 4 S s
52 -1.093639 2 C pz 95 0.934471 4 S px
Vector 55 Occ=0.000000D+00 E= 7.355165D-01
MO Center= 5.3D-01, -1.9D-01, 4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -3.757869 3 H s 22 3.703397 1 Cl s
48 2.053308 2 C pz 78 2.030870 4 S s
50 1.956131 2 C px 45 1.455163 2 C s
49 -1.266908 2 C s 52 1.263588 2 C pz
110 -1.177141 5 H s 46 0.949369 2 C px
Vector 56 Occ=0.000000D+00 E= 7.514133D-01
MO Center= 4.3D-01, -2.1D-01, 9.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.606331 2 C py 51 -1.117235 2 C py
43 -0.811446 2 C py 96 0.686278 4 S py
24 0.548457 1 Cl py 92 -0.504211 4 S py
20 -0.393767 1 Cl py 50 -0.341978 2 C px
22 -0.262339 1 Cl s 94 0.261050 4 S s
Vector 57 Occ=0.000000D+00 E= 7.590810D-01
MO Center= -3.5D-02, -4.0D-03, 1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.762954 4 S s 78 -1.985190 4 S s
46 1.876226 2 C px 49 -1.488520 2 C s
111 -1.464257 5 H s 21 1.262700 1 Cl pz
22 1.016391 1 Cl s 25 -0.881449 1 Cl pz
52 0.828517 2 C pz 48 -0.736314 2 C pz
Vector 58 Occ=0.000000D+00 E= 8.296051D-01
MO Center= 7.6D-01, -2.5D-01, -4.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.389182 2 C s 49 -3.129439 2 C s
64 -2.257018 3 H s 48 1.878438 2 C pz
22 -1.767046 1 Cl s 97 1.745970 4 S pz
50 -1.521792 2 C px 66 1.300180 3 H s
93 -1.160702 4 S pz 46 1.107134 2 C px
Vector 59 Occ=0.000000D+00 E= 8.609282D-01
MO Center= -2.4D-01, 6.6D-02, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.934787 1 Cl s 49 -3.656119 2 C s
78 2.732043 4 S s 48 2.600662 2 C pz
50 1.722770 2 C px 64 -1.383426 3 H s
65 -1.065698 3 H s 23 0.871965 1 Cl px
66 0.808156 3 H s 77 -0.781190 4 S s
Vector 60 Occ=0.000000D+00 E= 8.797152D-01
MO Center= 4.9D-01, -1.8D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.045456 2 C s 94 -4.607198 4 S s
45 -3.554860 2 C s 78 1.985627 4 S s
64 1.793090 3 H s 46 -1.545253 2 C px
109 -1.373107 5 H s 95 1.224246 4 S px
48 -1.132328 2 C pz 97 -0.981763 4 S pz
Vector 61 Occ=0.000000D+00 E= 9.312963D-01
MO Center= 4.6D-01, -1.8D-01, -4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.035327 1 Cl s 78 -2.834577 4 S s
49 -2.033920 2 C s 77 1.624472 4 S s
50 1.356167 2 C px 111 -1.326279 5 H s
52 -1.181741 2 C pz 91 0.947837 4 S px
95 -0.743145 4 S px 6 -0.719337 1 Cl s
Vector 62 Occ=0.000000D+00 E= 9.389413D-01
MO Center= 3.5D-01, -6.7D-02, -5.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.028458 2 C py 116 -0.765826 5 H py
49 0.739094 2 C s 45 -0.610945 2 C s
22 -0.548843 1 Cl s 104 -0.530133 4 S d -1
94 -0.496195 4 S s 78 0.492582 4 S s
20 -0.471607 1 Cl py 71 -0.440709 3 H py
Vector 63 Occ=0.000000D+00 E= 9.909337D-01
MO Center= 1.0D-01, -2.4D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.793471 2 C s 94 -5.255439 4 S s
22 -2.844787 1 Cl s 52 -2.705669 2 C pz
48 2.013257 2 C pz 45 -1.861704 2 C s
95 1.529820 4 S px 78 1.425604 4 S s
41 1.109926 2 C s 66 1.097438 3 H s
Vector 64 Occ=0.000000D+00 E= 9.990940D-01
MO Center= 5.1D-01, 2.8D-02, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.248406 2 C s 94 -3.154819 4 S s
22 -1.538996 1 Cl s 52 -1.458311 2 C pz
45 -1.413504 2 C s 47 -1.190537 2 C py
78 1.101511 4 S s 92 0.929539 4 S py
96 -0.820645 4 S py 95 0.796933 4 S px
Vector 65 Occ=0.000000D+00 E= 1.020108D+00
MO Center= 4.5D-01, -1.1D-01, -7.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.713693 1 Cl s 49 -3.394649 2 C s
78 3.040902 4 S s 45 -2.476788 2 C s
91 -1.475835 4 S px 23 1.079474 1 Cl px
77 -1.078395 4 S s 110 -1.070462 5 H s
48 0.973369 2 C pz 117 -0.889743 5 H pz
Vector 66 Occ=0.000000D+00 E= 1.130608D+00
MO Center= 4.2D-02, -2.1D-01, 6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.354300 1 Cl s 49 -1.262227 2 C s
46 1.021192 2 C px 48 -0.863246 2 C pz
78 -0.859652 4 S s 23 0.836607 1 Cl px
5 0.823430 1 Cl s 50 0.819820 2 C px
62 -0.643692 2 C d 2 58 -0.614994 2 C d -2
Vector 67 Occ=0.000000D+00 E= 1.139552D+00
MO Center= 1.6D-01, 8.5D-02, 5.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.334168 1 Cl s 78 -1.355965 4 S s
46 1.234841 2 C px 48 -1.121660 2 C pz
49 -0.994733 2 C s 5 0.935310 1 Cl s
50 0.853839 2 C px 23 0.768895 1 Cl px
6 -0.661416 1 Cl s 93 -0.645533 4 S pz
Vector 68 Occ=0.000000D+00 E= 1.248528D+00
MO Center= 4.0D-01, -2.4D-01, 7.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.192320 4 S s 45 -1.964441 2 C s
46 -1.304131 2 C px 48 1.151613 2 C pz
71 1.081149 3 H py 59 -1.029689 2 C d -1
22 0.935027 1 Cl s 64 0.878332 3 H s
6 -0.740209 1 Cl s 93 0.717729 4 S pz
Vector 69 Occ=0.000000D+00 E= 1.260726D+00
MO Center= 3.7D-01, -8.4D-02, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.395987 4 S s 45 -2.850652 2 C s
46 -1.982106 2 C px 48 1.731081 2 C pz
64 1.572971 3 H s 49 1.505708 2 C s
6 -1.356984 1 Cl s 94 -1.343134 4 S s
60 -1.107147 2 C d 0 65 -1.066957 3 H s
Vector 70 Occ=0.000000D+00 E= 1.335949D+00
MO Center= -2.6D-01, 5.5D-02, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.180167 1 Cl s 49 2.445382 2 C s
46 1.926424 2 C px 52 1.889743 2 C pz
22 -1.852120 1 Cl s 5 -1.742837 1 Cl s
65 -1.749639 3 H s 66 -1.605652 3 H s
64 1.512304 3 H s 94 1.452448 4 S s
Vector 71 Occ=0.000000D+00 E= 1.409640D+00
MO Center= -2.8D-01, 8.1D-02, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.368198 2 C s 6 -4.588868 1 Cl s
78 -2.773857 4 S s 22 2.313616 1 Cl s
46 -1.995044 2 C px 49 -1.968311 2 C s
19 -1.876672 1 Cl px 5 1.677458 1 Cl s
23 1.186946 1 Cl px 110 1.114066 5 H s
Vector 72 Occ=0.000000D+00 E= 1.453840D+00
MO Center= 3.6D-01, -2.2D-02, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.418952 5 H s 45 2.308949 2 C s
109 -2.163466 5 H s 49 -2.030212 2 C s
78 2.022940 4 S s 90 -1.849103 4 S pz
117 -1.750186 5 H pz 22 1.702699 1 Cl s
115 -1.704412 5 H px 88 -1.419076 4 S px
Vector 73 Occ=0.000000D+00 E= 1.502976D+00
MO Center= 3.5D-01, -1.5D-01, 7.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.349185 4 S s 90 -1.892345 4 S pz
60 1.763420 2 C d 0 49 -1.711436 2 C s
61 1.662608 2 C d 1 52 1.488715 2 C pz
45 1.375553 2 C s 46 1.381297 2 C px
48 -1.183077 2 C pz 78 -1.186312 4 S s
Vector 74 Occ=0.000000D+00 E= 1.614560D+00
MO Center= 6.9D-01, -2.6D-01, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.463624 3 H s 45 4.310184 2 C s
65 -3.377382 3 H s 48 2.800334 2 C pz
72 2.743549 3 H pz 22 1.663001 1 Cl s
44 1.669825 2 C pz 41 1.626979 2 C s
49 -1.615187 2 C s 70 1.349021 3 H px
Vector 75 Occ=0.000000D+00 E= 1.813179D+00
MO Center= 1.2D+00, -4.4D-01, -8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.903644 4 S py 86 -1.664961 4 S py
92 -1.209478 4 S py 88 0.740211 4 S px
85 -0.671208 4 S px 96 0.638108 4 S py
91 -0.482561 4 S px 83 0.380141 4 S py
95 0.300482 4 S px 59 0.215085 2 C d -1
Vector 76 Occ=0.000000D+00 E= 1.938432D+00
MO Center= 1.3D+00, -4.9D-01, -7.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.831403 4 S px 78 -1.857343 4 S s
109 1.855145 5 H s 90 1.615096 4 S pz
85 -1.518916 4 S px 89 -1.308011 4 S py
94 1.227847 4 S s 45 1.170998 2 C s
64 -1.082390 3 H s 91 -0.883739 4 S px
Vector 77 Occ=0.000000D+00 E= 2.044289D+00
MO Center= 1.1D+00, -4.1D-01, -7.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.175597 4 S s 49 -2.954940 2 C s
90 -2.865547 4 S pz 45 2.709117 2 C s
78 -2.308828 4 S s 52 1.834677 2 C pz
87 1.591132 4 S pz 48 -1.398268 2 C pz
88 1.250856 4 S px 111 -1.051596 5 H s
Vector 78 Occ=0.000000D+00 E= 2.303458D+00
MO Center= 9.6D-01, -3.5D-01, -7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.629270 4 S d 2 17 -0.621015 1 Cl py
14 0.600510 1 Cl py 99 0.590715 4 S d -1
98 0.542656 4 S d -2 107 -0.471734 4 S d 2
104 -0.462117 4 S d -1 103 -0.432626 4 S d -2
20 0.383813 1 Cl py 101 -0.264410 4 S d 1
Vector 79 Occ=0.000000D+00 E= 2.327870D+00
MO Center= 1.1D+00, -4.2D-01, -7.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.114403 5 H s 78 1.065951 4 S s
45 -0.802695 2 C s 106 -0.660559 4 S d 1
102 -0.534693 4 S d 2 103 -0.537344 4 S d -2
101 0.527245 4 S d 1 98 0.512510 4 S d -2
107 0.505081 4 S d 2 100 -0.501191 4 S d 0
Vector 80 Occ=0.000000D+00 E= 2.355812D+00
MO Center= 1.1D+00, -4.1D-01, -8.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.825438 4 S d -1 104 -0.672981 4 S d -1
98 -0.463270 4 S d -2 102 -0.411468 4 S d 2
103 0.394767 4 S d -2 101 -0.365126 4 S d 1
17 0.349545 1 Cl py 47 0.335303 2 C py
107 0.336585 4 S d 2 106 0.332897 4 S d 1
Vector 81 Occ=0.000000D+00 E= 2.384439D+00
MO Center= -1.1D+00, 3.1D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.883630 1 Cl py 14 1.736367 1 Cl py
20 1.086494 1 Cl py 8 -0.681237 1 Cl py
16 -0.644126 1 Cl px 13 0.591829 1 Cl px
24 -0.524615 1 Cl py 19 0.368125 1 Cl px
98 -0.310676 4 S d -2 103 0.275316 4 S d -2
Vector 82 Occ=0.000000D+00 E= 2.413204D+00
MO Center= -8.2D-01, 2.6D-01, 2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.902750 1 Cl pz 15 -1.720961 1 Cl pz
21 -1.270699 1 Cl pz 49 -1.130972 2 C s
22 0.941314 1 Cl s 109 0.927228 5 H s
90 0.840703 4 S pz 48 0.725429 2 C pz
25 0.713485 1 Cl pz 9 0.669458 1 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.447492D+00
MO Center= 3.1D-02, -6.1D-02, -6.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.572795 1 Cl s 64 1.383769 3 H s
16 -1.209982 1 Cl px 94 1.197362 4 S s
52 1.024418 2 C pz 13 0.946711 1 Cl px
50 0.944337 2 C px 65 -0.873682 3 H s
18 -0.818011 1 Cl pz 15 0.700022 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.482756D+00
MO Center= -1.3D+00, 3.9D-01, 4.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.018926 1 Cl d -1 32 -0.672770 1 Cl d -1
49 -0.675838 2 C s 22 0.598310 1 Cl s
94 0.569188 4 S s 16 -0.424510 1 Cl px
13 0.330695 1 Cl px 109 0.329487 5 H s
50 0.291933 2 C px 111 -0.262065 5 H s
Vector 85 Occ=0.000000D+00 E= 2.489858D+00
MO Center= -6.8D-01, 1.9D-01, 2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.400990 4 S s 52 1.167585 2 C pz
90 -1.035844 4 S pz 45 0.983115 2 C s
109 -0.827715 5 H s 49 -0.789298 2 C s
66 -0.781352 3 H s 28 0.758460 1 Cl d 0
46 0.761641 2 C px 78 -0.603717 4 S s
Vector 86 Occ=0.000000D+00 E= 2.509223D+00
MO Center= -2.8D-01, 4.3D-02, 5.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.609518 2 C s 109 -1.305992 5 H s
64 1.293224 3 H s 94 -1.111064 4 S s
90 -1.046154 4 S pz 106 -0.746128 4 S d 1
105 -0.653212 4 S d 0 28 -0.649160 1 Cl d 0
93 -0.634173 4 S pz 16 0.628559 1 Cl px
Vector 87 Occ=0.000000D+00 E= 2.568812D+00
MO Center= -8.8D-01, 2.5D-01, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.793529 1 Cl s 49 -1.383077 2 C s
45 1.249358 2 C s 78 -1.143206 4 S s
16 -1.124686 1 Cl px 94 0.940007 4 S s
13 0.867089 1 Cl px 50 0.859086 2 C px
52 0.768978 2 C pz 19 0.676162 1 Cl px
Vector 88 Occ=0.000000D+00 E= 2.599019D+00
MO Center= -1.3D+00, 3.9D-01, 5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.898046 1 Cl d -2 31 -0.761928 1 Cl d -2
30 0.630755 1 Cl d 2 35 -0.534067 1 Cl d 2
47 0.445766 2 C py 58 -0.252201 2 C d -2
20 -0.240386 1 Cl py 62 -0.189346 2 C d 2
64 -0.187131 3 H s 103 0.162739 4 S d -2
Vector 89 Occ=0.000000D+00 E= 2.651595D+00
MO Center= -4.8D-01, 1.6D-01, -6.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.063730 5 H s 45 -1.690131 2 C s
90 1.522777 4 S pz 64 1.326388 3 H s
46 -0.966438 2 C px 78 0.851885 4 S s
108 -0.822367 5 H s 49 0.778919 2 C s
110 -0.777140 5 H s 48 0.738935 2 C pz
Vector 90 Occ=0.000000D+00 E= 2.728344D+00
MO Center= 2.3D-01, 1.2D-04, -9.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.049706 5 H s 78 -2.564556 4 S s
49 -2.150440 2 C s 94 1.759518 4 S s
108 -1.367027 5 H s 88 1.312068 4 S px
46 1.127053 2 C px 110 -1.022348 5 H s
45 0.962686 2 C s 48 -0.901370 2 C pz
Vector 91 Occ=0.000000D+00 E= 2.865741D+00
MO Center= -3.7D-01, 1.0D-01, 3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.015600 2 C s 78 -2.402598 4 S s
6 -2.072134 1 Cl s 48 -1.796254 2 C pz
16 -1.353117 1 Cl px 88 1.230902 4 S px
46 -1.163328 2 C px 13 0.858346 1 Cl px
19 -0.783630 1 Cl px 64 0.747838 3 H s
Vector 92 Occ=0.000000D+00 E= 2.879174D+00
MO Center= 2.4D-01, -1.4D-01, 6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.449874 2 C py 39 -1.162449 2 C py
45 1.053154 2 C s 78 -0.844456 4 S s
47 -0.688003 2 C py 6 -0.584853 1 Cl s
46 -0.578769 2 C px 42 0.560921 2 C px
48 -0.487017 2 C pz 51 0.488385 2 C py
Vector 93 Occ=0.000000D+00 E= 2.972169D+00
MO Center= 3.0D-01, -1.3D-01, 1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.159868 2 C s 64 -4.519785 3 H s
49 -3.969596 2 C s 94 1.615755 4 S s
72 1.530520 3 H pz 90 -1.400323 4 S pz
63 1.361871 3 H s 48 1.197785 2 C pz
6 -1.134103 1 Cl s 66 0.969634 3 H s
Vector 94 Occ=0.000000D+00 E= 3.312669D+00
MO Center= 2.0D-01, -1.1D-01, 5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.058741 1 Cl s 16 1.641704 1 Cl px
42 1.578784 2 C px 44 -1.358840 2 C pz
90 -1.287705 4 S pz 45 -1.118679 2 C s
38 -0.985491 2 C px 46 0.953201 2 C px
13 -0.802897 1 Cl px 78 -0.793733 4 S s
Vector 95 Occ=0.000000D+00 E= 3.385160D+00
MO Center= 3.5D-01, -1.6D-01, 7.7D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.833852 2 C d -1 59 -0.565277 2 C d -1
68 0.461172 3 H py 47 0.371332 2 C py
64 0.371172 3 H s 53 0.352395 2 C d -2
56 -0.334731 2 C d 1 57 0.332483 2 C d 2
61 0.281683 2 C d 1 58 -0.264732 2 C d -2
Vector 96 Occ=0.000000D+00 E= 3.411190D+00
MO Center= 4.3D-01, -1.7D-01, 8.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.272790 3 H s 45 -1.196762 2 C s
52 1.117560 2 C pz 94 1.067295 4 S s
65 -0.971475 3 H s 66 -0.850553 3 H s
44 -0.733443 2 C pz 61 0.720866 2 C d 1
22 0.695204 1 Cl s 60 -0.662639 2 C d 0
Vector 97 Occ=0.000000D+00 E= 3.500210D+00
MO Center= 3.1D-01, -1.4D-01, 6.8D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.827411 2 C d -2 57 0.601357 2 C d 2
58 -0.548710 2 C d -2 54 -0.512870 2 C d -1
62 -0.387610 2 C d 2 59 0.343323 2 C d -1
20 -0.176543 1 Cl py 56 0.172190 2 C d 1
104 0.168598 4 S d -1 92 0.132843 4 S py
Vector 98 Occ=0.000000D+00 E= 3.557694D+00
MO Center= 2.5D-01, -1.2D-01, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.613972 3 H s 44 2.573691 2 C pz
42 1.465577 2 C px 72 1.296702 3 H pz
6 1.164632 1 Cl s 40 -1.163935 2 C pz
60 1.005766 2 C d 0 16 0.982617 1 Cl px
45 0.892979 2 C s 41 0.801427 2 C s
Vector 99 Occ=0.000000D+00 E= 3.630201D+00
MO Center= 2.5D-01, -1.2D-01, 7.1D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.169245 2 C s 61 0.882611 2 C d 1
57 -0.702677 2 C d 2 56 -0.689021 2 C d 1
65 -0.551103 3 H s 53 0.524159 2 C d -2
90 -0.435503 4 S pz 16 0.421982 1 Cl px
66 -0.399563 3 H s 62 0.384499 2 C d 2
Vector 100 Occ=0.000000D+00 E= 3.715087D+00
MO Center= 3.1D-01, -1.4D-01, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.348306 4 S s 46 -0.959174 2 C px
60 -0.922103 2 C d 0 61 -0.913136 2 C d 1
48 0.864799 2 C pz 94 -0.820863 4 S s
55 0.722499 2 C d 0 56 0.587021 2 C d 1
88 -0.587051 4 S px 45 -0.531918 2 C s
Vector 101 Occ=0.000000D+00 E= 3.836125D+00
MO Center= 2.7D-01, 6.6D-02, -1.7D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.122421 5 H py 116 -0.746654 5 H py
49 0.516365 2 C s 112 0.517188 5 H px
22 -0.429393 1 Cl s 94 -0.419439 4 S s
115 -0.338530 5 H px 52 -0.279136 2 C pz
92 0.211278 4 S py 50 -0.176210 2 C px
Vector 102 Occ=0.000000D+00 E= 3.941668D+00
MO Center= 2.6D-01, 6.3D-02, -1.6D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.011885 4 S s 112 1.013851 5 H px
115 -0.867495 5 H px 49 0.751653 2 C s
114 -0.611647 5 H pz 94 -0.506491 4 S s
88 -0.455233 4 S px 64 0.438015 3 H s
45 -0.426566 2 C s 113 -0.397366 5 H py
Vector 103 Occ=0.000000D+00 E= 4.070743D+00
MO Center= 3.3D-01, 2.6D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.264573 2 C s 78 -1.112715 4 S s
110 1.109405 5 H s 117 1.031654 5 H pz
114 -0.984840 5 H pz 22 -0.848367 1 Cl s
64 0.700727 3 H s 115 0.667331 5 H px
44 -0.530156 2 C pz 112 -0.509064 5 H px
Vector 104 Occ=0.000000D+00 E= 4.097543D+00
MO Center= 6.3D-01, -2.2D-01, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.073935 3 H py 71 -0.883355 3 H py
49 0.505885 2 C s 54 -0.445213 2 C d -1
59 0.426640 2 C d -1 78 -0.423554 4 S s
110 0.421597 5 H s 117 0.420854 5 H pz
47 0.393893 2 C py 114 -0.392816 5 H pz
Vector 105 Occ=0.000000D+00 E= 4.192890D+00
MO Center= 6.4D-01, -2.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.016824 3 H px 67 0.950477 3 H px
46 0.943683 2 C px 78 -0.883197 4 S s
69 -0.535242 3 H pz 22 0.516420 1 Cl s
60 -0.490778 2 C d 0 6 0.488169 1 Cl s
72 0.484127 3 H pz 48 -0.475533 2 C pz
Vector 106 Occ=0.000000D+00 E= 4.914998D+00
MO Center= 6.1D-01, -2.4D-01, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.725429 2 C s 65 -1.471728 3 H s
69 -1.155842 3 H pz 22 0.667981 1 Cl s
94 0.664835 4 S s 72 0.658277 3 H pz
44 -0.644079 2 C pz 52 0.642424 2 C pz
55 -0.592708 2 C d 0 56 0.545674 2 C d 1
Vector 107 Occ=0.000000D+00 E= 7.965996D+00
MO Center= 1.2D+00, -4.3D-01, -8.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.014776 4 S s 75 -2.552717 4 S s
77 -1.884353 4 S s 78 0.942265 4 S s
94 -0.567716 4 S s 111 0.513038 5 H s
74 0.452910 4 S s 109 0.432869 5 H s
88 0.399205 4 S px 91 -0.339410 4 S px
Vector 108 Occ=0.000000D+00 E= 9.810786D+00
MO Center= -1.4D+00, 4.2D-01, 5.3D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.197620 1 Cl s 3 -2.675675 1 Cl s
5 -2.089373 1 Cl s 22 -1.977916 1 Cl s
6 1.822745 1 Cl s 49 1.609720 2 C s
45 -0.896112 2 C s 23 -0.734089 1 Cl px
50 -0.683454 2 C px 19 0.488234 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.726203D+01
MO Center= 1.2D+00, -4.4D-01, -8.7D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.265311 4 S py 80 -1.112679 4 S py
86 -0.875969 4 S py 89 0.547036 4 S py
82 0.538551 4 S px 79 -0.473588 4 S px
85 -0.372832 4 S px 92 -0.313838 4 S py
88 0.229971 4 S px 96 0.171657 4 S py
Vector 110 Occ=0.000000D+00 E= 1.740340D+01
MO Center= 1.2D+00, -4.4D-01, -8.7D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.058788 4 S px 79 -0.921269 4 S px
85 -0.788726 4 S px 84 0.757537 4 S pz
88 0.726784 4 S px 81 -0.658869 4 S pz
87 -0.568668 4 S pz 90 0.544644 4 S pz
83 -0.500105 4 S py 80 0.435111 4 S py
Vector 111 Occ=0.000000D+00 E= 1.753607D+01
MO Center= 1.2D+00, -4.4D-01, -8.7D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -1.226925 4 S s 84 1.182685 4 S pz
81 -1.018139 4 S pz 49 1.003496 2 C s
45 -0.998112 2 C s 90 0.968525 4 S pz
87 -0.948135 4 S pz 78 0.906093 4 S s
82 -0.733737 4 S px 79 0.631996 4 S px
Vector 112 Occ=0.000000D+00 E= 2.360430D+01
MO Center= 3.1D-01, -1.4D-01, 6.8D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.202055 2 C s 36 2.026652 2 C s
64 -0.695303 3 H s 41 0.673716 2 C s
49 0.401477 2 C s 94 -0.401271 4 S s
48 0.343298 2 C pz 44 0.279531 2 C pz
72 0.263566 3 H pz 52 -0.239737 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.582887D+01
MO Center= -1.4D+00, 4.2D-01, 5.3D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.266115 1 Cl py 8 3.234441 1 Cl py
14 -2.296933 1 Cl py 17 1.198242 1 Cl py
10 1.077627 1 Cl px 7 1.067186 1 Cl px
13 -0.758083 1 Cl px 20 -0.574337 1 Cl py
16 0.396549 1 Cl px 24 0.292847 1 Cl py
Vector 114 Occ=0.000000D+00 E= 2.599050D+01
MO Center= -1.4D+00, 4.2D-01, 5.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.454041 1 Cl pz 9 3.425770 1 Cl pz
15 -2.460268 1 Cl pz 18 1.338292 1 Cl pz
21 -0.660847 1 Cl pz 25 0.375812 1 Cl pz
111 0.290891 5 H s 66 -0.247060 3 H s
22 0.204350 1 Cl s 49 -0.187102 2 C s
Vector 115 Occ=0.000000D+00 E= 2.689637D+01
MO Center= -1.3D+00, 4.0D-01, 5.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.356975 1 Cl px 10 3.355709 1 Cl px
13 -2.576191 1 Cl px 16 1.789037 1 Cl px
45 -1.188045 2 C s 6 1.161502 1 Cl s
8 -1.108801 1 Cl py 11 -1.108378 1 Cl py
49 1.028671 2 C s 14 0.850917 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.884761D+02
MO Center= 1.2D+00, -4.4D-01, -8.7D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880865 4 S s 73 -1.538535 4 S s
75 -1.365759 4 S s 76 0.910861 4 S s
77 -0.408554 4 S s 78 0.210990 4 S s
94 -0.135846 4 S s 111 0.111781 5 H s
109 0.085883 5 H s 88 0.077313 4 S px
Vector 117 Occ=0.000000D+00 E= 2.151081D+02
MO Center= -1.4D+00, 4.1D-01, 5.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918912 1 Cl s 1 -1.542351 1 Cl s
3 -1.457863 1 Cl s 4 0.998256 1 Cl s
5 -0.473225 1 Cl s 22 -0.455767 1 Cl s
6 0.408986 1 Cl s 49 0.366103 2 C s
45 -0.195191 2 C s 23 -0.167402 1 Cl px
center of mass
--------------
x = -0.10948544 y = -0.03374577 z = -0.03383537
moments of inertia (a.u.)
------------------
205.405020207856 135.151632406826 201.038956488005
135.151632406826 572.179700478948 -64.940506985851
201.038956488005 -64.940506985851 455.861879522291
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.361155 0.900832 0.900832 -2.162818
1 0 1 0 0.187646 1.077734 1.077734 -1.967822
1 0 0 1 -0.223779 0.859836 0.859836 -1.943450
2 2 0 0 -34.202639 -119.149080 -119.149080 204.095522
2 1 1 0 0.295254 33.559548 33.559548 -66.823841
2 1 0 1 3.394718 50.586170 50.586170 -97.777622
2 0 2 0 -32.954718 -27.570499 -27.570499 22.186280
2 0 1 1 -0.785323 -15.953476 -15.953476 31.121629
2 0 0 2 -30.303527 -60.075627 -60.075627 89.847727
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.606607 0.783881 1.001867 -0.004254 0.004191 -0.002273
2 C 0.579562 -0.267640 1.257002 -0.000432 0.000437 0.010620
3 H 1.444638 -0.547846 3.079147 0.000330 -0.003698 -0.001739
4 S 2.294271 -0.828973 -1.649074 0.005683 0.004629 -0.008475
5 H 0.519168 0.123440 -3.211168 -0.001327 -0.005558 0.001868
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.71 |
----------------------------------------
| WALL | 0.00 | 4.71 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -897.26549909 -7.4D-04 0.00795 0.00367 0.05413 0.09770 207.8
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 1.78062 0.00551
2 Stretch 2 3 1.07764 -0.00091
3 Stretch 2 4 1.81011 0.00795
4 Stretch 4 5 1.34896 -0.00230
5 Bend 1 2 3 120.86912 0.00185
6 Bend 1 2 4 117.48567 -0.00147
7 Bend 2 4 5 96.32849 -0.00147
8 Bend 3 2 4 121.64473 -0.00039
9 Torsion 1 2 4 5 7.85136 -0.00418
10 Torsion 3 2 4 5 -171.90000 -0.00312
Restricting large step in mode 1 eval= 2.5D-03 step= 8.9D-01 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 207.9
Time prior to 1st pass: 207.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2645281332 -1.02D+03 5.59D-03 7.86D-03 208.7
d= 0,ls=0.0,diis 2 -897.2664867298 -1.96D-03 3.96D-03 1.15D-03 209.5
d= 0,ls=0.0,diis 3 -897.2663416055 1.45D-04 3.19D-03 2.15D-03 210.3
d= 0,ls=0.0,diis 4 -897.2666288608 -2.87D-04 1.42D-03 4.38D-04 211.1
d= 0,ls=0.0,diis 5 -897.2666933939 -6.45D-05 4.15D-04 8.02D-06 211.8
d= 0,ls=0.0,diis 6 -897.2666945156 -1.12D-06 4.66D-05 7.03D-07 212.6
d= 0,ls=0.0,diis 7 -897.2666946239 -1.08D-07 2.87D-05 3.23D-08 213.3
d= 0,ls=0.0,diis 8 -897.2666946291 -5.13D-09 1.26D-05 5.07D-09 214.1
d= 0,ls=0.0,diis 9 -897.2666946300 -9.51D-10 3.41D-06 6.42D-10 214.9
Total DFT energy = -897.266694630031
One electron energy = -1497.009693306752
Coulomb energy = 533.570237125109
Exchange-Corr. energy = -59.800627642622
Nuclear repulsion energy = 125.973389194234
Numeric. integr. density = 42.000002217539
Total iterative time = 7.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.005023D+02
MO Center= -1.4D+00, 3.9D-01, 5.1D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653732 1 Cl s 1 0.411804 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785725D+01
MO Center= 1.2D+00, -4.9D-01, -8.9D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654013 4 S s 73 0.411092 4 S s
Vector 3 Occ=2.000000D+00 E=-9.700691D+00
MO Center= 3.1D-01, -1.4D-01, 6.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563494 2 C s 37 0.462474 2 C s
Vector 4 Occ=2.000000D+00 E=-8.992873D+00
MO Center= -1.4D+00, 3.9D-01, 5.1D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610197 1 Cl s 3 0.496267 1 Cl s
2 -0.326386 1 Cl s 1 -0.121772 1 Cl s
5 0.062660 1 Cl s 22 0.031616 1 Cl s
6 -0.030144 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.489840D+00
MO Center= 1.2D+00, -4.9D-01, -8.9D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592864 4 S s 75 0.515767 4 S s
74 -0.319550 4 S s 73 -0.119593 4 S s
77 0.057638 4 S s
Vector 6 Occ=2.000000D+00 E=-6.819088D+00
MO Center= -1.4D+00, 3.9D-01, 5.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.159372 1 Cl px 8 -0.397521 1 Cl py
10 0.312774 1 Cl px 9 0.123126 1 Cl pz
11 -0.107242 1 Cl py 13 0.051382 1 Cl px
12 0.033214 1 Cl pz
Vector 7 Occ=2.000000D+00 E=-6.809552D+00
MO Center= -1.4D+00, 3.9D-01, 5.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.221778 1 Cl pz 12 0.329524 1 Cl pz
7 -0.148761 1 Cl px 8 -0.055436 1 Cl py
15 0.053748 1 Cl pz 10 -0.040123 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.808380D+00
MO Center= -1.4D+00, 3.9D-01, 5.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.164857 1 Cl py 7 0.388760 1 Cl px
11 0.314160 1 Cl py 10 0.104849 1 Cl px
9 0.100182 1 Cl pz 14 0.051159 1 Cl py
12 0.027019 1 Cl pz
Vector 9 Occ=2.000000D+00 E=-5.512608D+00
MO Center= 1.2D+00, -4.9D-01, -8.9D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.667342 4 S pz 81 0.356630 4 S pz
83 -0.191429 4 S py 82 0.131817 4 S px
80 -0.102277 4 S py 79 0.070432 4 S px
87 0.058803 4 S pz
Vector 10 Occ=2.000000D+00 E=-5.508612D+00
MO Center= 1.2D+00, -4.9D-01, -8.9D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.602890 4 S px 79 0.322282 4 S px
83 -0.305259 4 S py 84 -0.206632 4 S pz
80 -0.163177 4 S py 81 -0.110477 4 S pz
85 0.052863 4 S px 86 -0.026722 4 S py
Vector 11 Occ=2.000000D+00 E=-5.501320D+00
MO Center= 1.2D+00, -4.9D-01, -8.9D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.608165 4 S py 82 0.344382 4 S px
80 0.325177 4 S py 79 0.184141 4 S px
84 0.106376 4 S pz 81 0.056891 4 S pz
86 0.051857 4 S py 85 0.029424 4 S px
Vector 12 Occ=2.000000D+00 E=-5.795702D-01
MO Center= -9.1D-01, 2.4D-01, 4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.536469 1 Cl s 6 0.506542 1 Cl s
4 -0.356534 1 Cl s 3 -0.193512 1 Cl s
41 0.190126 2 C s 77 0.131104 4 S s
22 -0.124075 1 Cl s 2 0.095404 1 Cl s
78 0.089183 4 S s 49 0.081904 2 C s
Vector 13 Occ=2.000000D+00 E=-4.850655D-01
MO Center= 6.5D-01, -2.5D-01, -6.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.561383 4 S s 78 0.353045 4 S s
76 -0.313115 4 S s 5 -0.228708 1 Cl s
6 -0.218725 1 Cl s 75 -0.185980 4 S s
4 0.148364 1 Cl s 41 0.129806 2 C s
109 0.107372 5 H s 45 0.087636 2 C s
Vector 14 Occ=2.000000D+00 E=-3.325012D-01
MO Center= 1.9D-01, -9.1D-02, 3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.373638 2 C s 45 0.266268 2 C s
6 -0.222636 1 Cl s 77 -0.210221 4 S s
5 -0.193508 1 Cl s 64 0.159819 3 H s
78 -0.154128 4 S s 16 0.142161 1 Cl px
90 0.141030 4 S pz 37 -0.138265 2 C s
Vector 15 Occ=2.000000D+00 E=-2.072564D-01
MO Center= -1.4D-01, -2.9D-03, 6.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.323439 1 Cl px 7 -0.207032 1 Cl px
42 -0.171002 2 C px 78 -0.168498 4 S s
90 -0.164391 4 S pz 88 -0.157252 4 S px
19 0.154032 1 Cl px 13 0.150190 1 Cl px
6 -0.146833 1 Cl s 77 -0.146328 4 S s
Vector 16 Occ=2.000000D+00 E=-1.779594D-01
MO Center= 4.1D-01, -1.6D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.305753 4 S pz 44 -0.227945 2 C pz
64 -0.194820 3 H s 18 -0.161984 1 Cl pz
40 -0.161348 2 C pz 87 0.156270 4 S pz
109 -0.145535 5 H s 63 -0.128731 3 H s
84 -0.111861 4 S pz 48 -0.109016 2 C pz
Vector 17 Occ=2.000000D+00 E=-1.373433D-01
MO Center= 3.2D-01, -1.9D-01, -3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.283741 4 S s 88 0.264212 4 S px
18 0.226553 1 Cl pz 77 0.214998 4 S s
16 0.194142 1 Cl px 89 -0.170364 4 S py
109 -0.157268 5 H s 85 0.146461 4 S px
9 -0.141917 1 Cl pz 21 0.138488 1 Cl pz
Vector 18 Occ=2.000000D+00 E=-1.124545D-01
MO Center= -9.1D-01, 2.3D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.450420 1 Cl py 8 -0.279498 1 Cl py
20 0.272884 1 Cl py 14 0.206367 1 Cl py
16 0.179501 1 Cl px 43 0.132810 2 C py
7 -0.112106 1 Cl px 19 0.105797 1 Cl px
88 0.105453 4 S px 89 0.097835 4 S py
Vector 19 Occ=2.000000D+00 E=-7.670097D-02
MO Center= -6.8D-01, 1.4D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.476092 1 Cl pz 21 0.335106 1 Cl pz
9 -0.296175 1 Cl pz 15 0.222881 1 Cl pz
88 -0.191889 4 S px 90 0.133033 4 S pz
89 0.123143 4 S py 44 -0.099164 2 C pz
85 -0.099174 4 S px 16 -0.093106 1 Cl px
Vector 20 Occ=2.000000D+00 E=-4.589245D-02
MO Center= 7.3D-01, -3.1D-01, -5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.426790 4 S py 88 0.258983 4 S px
92 0.235968 4 S py 17 -0.227915 1 Cl py
86 0.207064 4 S py 20 -0.162205 1 Cl py
91 0.151426 4 S px 83 -0.145023 4 S py
8 0.140812 1 Cl py 85 0.127028 4 S px
Vector 21 Occ=2.000000D+00 E= 9.294294D-02
MO Center= 3.1D-01, -1.5D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.509173 2 C py 94 0.464180 4 S s
111 -0.403407 5 H s 47 0.387477 2 C py
43 0.322255 2 C py 95 -0.234254 4 S px
24 -0.217358 1 Cl py 39 0.214919 2 C py
50 0.189675 2 C px 89 -0.187230 4 S py
Vector 22 Occ=0.000000D+00 E= 1.139541D-01
MO Center= 6.4D-01, 7.3D-03, -1.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.420437 4 S s 111 -3.198264 5 H s
66 -2.120121 3 H s 49 -1.901157 2 C s
22 1.709828 1 Cl s 52 1.712791 2 C pz
95 -1.514696 4 S px 96 0.828132 4 S py
50 0.705464 2 C px 23 0.619137 1 Cl px
Vector 23 Occ=0.000000D+00 E= 1.221752D-01
MO Center= 9.6D-01, -2.8D-01, 8.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.684520 2 C s 66 -3.418991 3 H s
94 -1.434571 4 S s 111 1.223850 5 H s
52 0.844374 2 C pz 22 -0.707041 1 Cl s
23 -0.506801 1 Cl px 95 0.490358 4 S px
97 -0.460258 4 S pz 50 0.390653 2 C px
Vector 24 Occ=0.000000D+00 E= 1.356586D-01
MO Center= -6.7D-01, 1.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.328355 1 Cl s 66 -3.178815 3 H s
49 -2.616635 2 C s 52 2.092003 2 C pz
50 1.863899 2 C px 23 1.541279 1 Cl px
94 1.118549 4 S s 111 1.118931 5 H s
97 0.585697 4 S pz 24 -0.525403 1 Cl py
Vector 25 Occ=0.000000D+00 E= 1.472028D-01
MO Center= 2.6D-01, -9.8D-02, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.226898 4 S s 22 2.122472 1 Cl s
97 -1.801439 4 S pz 66 1.590220 3 H s
52 -1.415195 2 C pz 23 1.373823 1 Cl px
95 1.292646 4 S px 50 1.234022 2 C px
111 -0.853342 5 H s 91 -0.539764 4 S px
Vector 26 Occ=0.000000D+00 E= 1.722301D-01
MO Center= 1.1D+00, -7.0D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.869075 4 S py 92 -1.010617 4 S py
66 0.671381 3 H s 94 -0.478316 4 S s
51 -0.407047 2 C py 52 -0.407277 2 C pz
95 0.407659 4 S px 49 -0.360281 2 C s
23 0.297311 1 Cl px 24 0.249726 1 Cl py
Vector 27 Occ=0.000000D+00 E= 1.771250D-01
MO Center= 1.6D+00, -6.5D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.319422 4 S s 97 2.111670 4 S pz
66 -1.909234 3 H s 95 1.436596 4 S px
50 -1.252103 2 C px 52 0.996069 2 C pz
22 -0.886544 1 Cl s 91 -0.759217 4 S px
25 -0.636800 1 Cl pz 23 -0.610341 1 Cl px
Vector 28 Occ=0.000000D+00 E= 2.057767D-01
MO Center= -1.4D-01, -7.3D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.207352 5 H s 49 -1.997065 2 C s
94 -1.940406 4 S s 97 1.658016 4 S pz
93 -1.164500 4 S pz 45 1.023592 2 C s
66 0.843915 3 H s 23 0.807080 1 Cl px
50 0.771425 2 C px 110 -0.770114 5 H s
Vector 29 Occ=0.000000D+00 E= 2.082301D-01
MO Center= -1.1D+00, 4.1D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.491158 4 S s 24 -1.590025 1 Cl py
49 -1.438426 2 C s 52 1.103944 2 C pz
96 1.075335 4 S py 66 -0.735740 3 H s
20 0.713872 1 Cl py 97 0.651777 4 S pz
23 -0.390674 1 Cl px 110 -0.346734 5 H s
Vector 30 Occ=0.000000D+00 E= 2.160840D-01
MO Center= 2.5D-01, -7.2D-02, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.734238 4 S s 49 -3.479940 2 C s
52 3.033712 2 C pz 50 -2.538177 2 C px
97 2.544966 4 S pz 66 -2.279860 3 H s
22 -2.036273 1 Cl s 110 -1.393897 5 H s
51 1.116247 2 C py 95 -1.120166 4 S px
Vector 31 Occ=0.000000D+00 E= 2.260126D-01
MO Center= -6.8D-02, -2.3D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.571216 2 C s 25 -1.999279 1 Cl pz
97 -1.920501 4 S pz 52 1.482439 2 C pz
111 -1.309520 5 H s 22 -1.114613 1 Cl s
93 1.099633 4 S pz 78 0.982558 4 S s
95 0.785752 4 S px 51 0.761807 2 C py
Vector 32 Occ=0.000000D+00 E= 2.297876D-01
MO Center= 5.3D-01, -1.1D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.243853 4 S s 111 -4.432432 5 H s
49 -3.918600 2 C s 22 2.750813 1 Cl s
95 -2.613185 4 S px 50 1.933534 2 C px
52 1.884460 2 C pz 51 1.107494 2 C py
78 -0.952555 4 S s 24 -0.737154 1 Cl py
Vector 33 Occ=0.000000D+00 E= 2.381398D-01
MO Center= -1.5D-01, 8.8D-02, 5.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.525871 4 S s 49 -4.077538 2 C s
111 -2.885308 5 H s 66 1.550669 3 H s
110 1.544051 5 H s 50 -1.524725 2 C px
93 1.102230 4 S pz 95 -1.073944 4 S px
45 1.010253 2 C s 23 0.941019 1 Cl px
Vector 34 Occ=0.000000D+00 E= 2.432873D-01
MO Center= -1.7D-01, -9.1D-02, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.876702 4 S s 111 -4.874769 5 H s
52 1.941309 2 C pz 96 1.856618 4 S py
51 -1.811101 2 C py 25 -1.630002 1 Cl pz
24 1.377203 1 Cl py 95 -1.383638 4 S px
97 -1.347854 4 S pz 49 1.304240 2 C s
Vector 35 Occ=0.000000D+00 E= 2.570548D-01
MO Center= 4.4D-01, -2.3D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.768723 4 S s 49 -5.305201 2 C s
22 4.041546 1 Cl s 52 3.688676 2 C pz
66 -3.392540 3 H s 50 2.992951 2 C px
95 -2.334380 4 S px 111 -1.987235 5 H s
51 -1.393913 2 C py 96 1.221816 4 S py
Vector 36 Occ=0.000000D+00 E= 2.715746D-01
MO Center= 5.7D-01, -1.9D-01, 1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -8.493223 3 H s 52 8.037014 2 C pz
94 7.110681 4 S s 22 4.212581 1 Cl s
49 -2.330774 2 C s 97 2.242315 4 S pz
50 1.967886 2 C px 95 -1.246721 4 S px
23 1.102458 1 Cl px 25 -1.054554 1 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.862148D-01
MO Center= 6.6D-01, -7.3D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 23.285546 2 C s 94 -18.829701 4 S s
52 -5.916854 2 C pz 22 -5.861821 1 Cl s
97 -3.975236 4 S pz 95 3.377015 4 S px
111 2.333498 5 H s 96 -1.706252 4 S py
23 -1.580854 1 Cl px 65 -1.262227 3 H s
Vector 38 Occ=0.000000D+00 E= 3.133853D-01
MO Center= -6.7D-01, 2.1D-01, 6.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 13.042978 1 Cl s 49 -8.718309 2 C s
50 5.468734 2 C px 23 4.173127 1 Cl px
94 -4.072754 4 S s 52 -2.588809 2 C pz
51 -2.068713 2 C py 97 -2.035585 4 S pz
66 1.779254 3 H s 6 -1.353736 1 Cl s
Vector 39 Occ=0.000000D+00 E= 3.414718D-01
MO Center= 5.2D-01, -1.7D-01, 8.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.622101 1 Cl s 49 -6.493186 2 C s
52 5.660885 2 C pz 94 5.459737 4 S s
65 -4.168255 3 H s 50 4.105955 2 C px
66 -3.906532 3 H s 23 2.242120 1 Cl px
45 1.579254 2 C s 48 1.504069 2 C pz
Vector 40 Occ=0.000000D+00 E= 4.408579D-01
MO Center= 1.6D+00, -6.9D-01, -8.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.171598 2 C s 94 -2.726152 4 S s
95 2.478954 4 S px 91 -2.246745 4 S px
22 -2.215495 1 Cl s 96 -1.515711 4 S py
92 1.411696 4 S py 111 1.301648 5 H s
50 -1.154284 2 C px 52 -0.914517 2 C pz
Vector 41 Occ=0.000000D+00 E= 4.531590D-01
MO Center= 1.2D+00, -4.1D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.430301 4 S s 49 -4.725640 2 C s
93 2.889583 4 S pz 52 2.615697 2 C pz
111 -1.669579 5 H s 91 -1.430065 4 S px
97 -1.134067 4 S pz 22 1.077275 1 Cl s
45 -0.939291 2 C s 110 -0.903986 5 H s
Vector 42 Occ=0.000000D+00 E= 4.658434D-01
MO Center= 1.2D+00, -5.4D-01, -1.0D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.269660 4 S py 49 -1.994315 2 C s
94 1.585153 4 S s 96 -1.329308 4 S py
95 -1.266231 4 S px 22 1.221869 1 Cl s
91 1.161701 4 S px 89 -0.819462 4 S py
93 0.721556 4 S pz 52 0.711141 2 C pz
Vector 43 Occ=0.000000D+00 E= 4.868857D-01
MO Center= 9.9D-02, -1.3D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.612608 2 C s 65 -2.939161 3 H s
66 -2.418415 3 H s 52 2.192693 2 C pz
110 1.369170 5 H s 22 -1.333686 1 Cl s
23 -1.209452 1 Cl px 50 0.932332 2 C px
19 0.838710 1 Cl px 94 -0.729493 4 S s
Vector 44 Occ=0.000000D+00 E= 4.935779D-01
MO Center= 7.8D-01, -2.8D-01, -6.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.222756 4 S s 52 2.645904 2 C pz
22 2.151336 1 Cl s 49 -1.820901 2 C s
111 -1.571749 5 H s 65 -1.513966 3 H s
66 -1.516747 3 H s 50 1.376010 2 C px
93 1.335229 4 S pz 110 1.223738 5 H s
Vector 45 Occ=0.000000D+00 E= 5.313270D-01
MO Center= 4.5D-01, -1.3D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.103695 4 S s 49 -4.156564 2 C s
22 3.498228 1 Cl s 110 -3.103039 5 H s
52 3.001772 2 C pz 66 -2.563662 3 H s
50 1.960389 2 C px 91 -1.676923 4 S px
93 -1.427889 4 S pz 19 1.342467 1 Cl px
Vector 46 Occ=0.000000D+00 E= 5.384269D-01
MO Center= 2.3D-01, -1.9D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.256449 2 C s 94 -2.038806 4 S s
110 1.471142 5 H s 22 -1.140484 1 Cl s
52 -0.816694 2 C pz 97 -0.801767 4 S pz
92 -0.759213 4 S py 93 0.734331 4 S pz
66 0.665316 3 H s 20 -0.623907 1 Cl py
Vector 47 Occ=0.000000D+00 E= 5.524814D-01
MO Center= -9.5D-01, 2.4D-01, 8.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.306633 2 C pz 66 -2.929990 3 H s
65 -2.628514 3 H s 45 2.286042 2 C s
94 1.888549 4 S s 19 -1.796677 1 Cl px
49 1.317308 2 C s 93 -1.190696 4 S pz
23 1.041509 1 Cl px 25 -0.985575 1 Cl pz
Vector 48 Occ=0.000000D+00 E= 5.765374D-01
MO Center= -1.0D+00, 2.4D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.280859 1 Cl px 21 1.224228 1 Cl pz
25 -1.122687 1 Cl pz 49 -1.106265 2 C s
22 1.052821 1 Cl s 52 1.049164 2 C pz
94 0.894331 4 S s 110 0.804628 5 H s
111 -0.784539 5 H s 48 -0.753500 2 C pz
Vector 49 Occ=0.000000D+00 E= 5.836197D-01
MO Center= -1.2D+00, 3.4D-01, 3.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.111840 2 C s 94 -3.106866 4 S s
22 -1.589228 1 Cl s 52 -1.340239 2 C pz
20 1.271644 1 Cl py 111 1.190749 5 H s
21 -1.161786 1 Cl pz 25 1.071333 1 Cl pz
19 -0.844825 1 Cl px 24 -0.705591 1 Cl py
Vector 50 Occ=0.000000D+00 E= 6.146120D-01
MO Center= -1.1D+00, 2.5D-01, 6.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.695106 4 S s 49 -3.253298 2 C s
52 3.135325 2 C pz 66 -2.613875 3 H s
22 2.160884 1 Cl s 21 -1.208027 1 Cl pz
97 1.048339 4 S pz 50 0.897483 2 C px
65 -0.794360 3 H s 95 -0.604103 4 S px
Vector 51 Occ=0.000000D+00 E= 6.218971D-01
MO Center= -6.0D-01, 1.6D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.331604 4 S s 49 -0.835868 2 C s
52 0.774535 2 C pz 20 0.689586 1 Cl py
32 -0.636850 1 Cl d -1 66 -0.617749 3 H s
24 -0.552467 1 Cl py 22 0.528052 1 Cl s
92 -0.451105 4 S py 65 -0.370636 3 H s
Vector 52 Occ=0.000000D+00 E= 6.328983D-01
MO Center= -9.7D-01, 1.5D-01, 5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.325829 1 Cl py 19 1.049548 1 Cl px
24 -0.918607 1 Cl py 46 0.878703 2 C px
17 -0.750374 1 Cl py 52 0.701370 2 C pz
22 0.669236 1 Cl s 94 0.655283 4 S s
66 -0.638494 3 H s 65 -0.523523 3 H s
Vector 53 Occ=0.000000D+00 E= 6.465701D-01
MO Center= -4.6D-01, 1.8D-01, 5.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.511197 1 Cl s 46 2.296403 2 C px
49 -2.266299 2 C s 52 2.179373 2 C pz
66 -1.974304 3 H s 94 1.683311 4 S s
65 -1.451241 3 H s 19 1.418506 1 Cl px
93 -1.410143 4 S pz 97 1.045055 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.885596D-01
MO Center= 7.0D-01, -2.1D-01, -9.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.291489 4 S s 65 3.148656 3 H s
111 2.989082 5 H s 93 -1.841782 4 S pz
110 -1.832876 5 H s 48 -1.763802 2 C pz
97 1.503475 4 S pz 78 1.306432 4 S s
52 -1.081110 2 C pz 95 0.890970 4 S px
Vector 55 Occ=0.000000D+00 E= 7.340373D-01
MO Center= 4.7D-01, -1.6D-01, 5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -3.730338 3 H s 22 3.409377 1 Cl s
48 2.030262 2 C pz 50 1.820980 2 C px
78 1.826677 4 S s 45 1.415701 2 C s
52 1.134738 2 C pz 46 1.024010 2 C px
110 -0.996402 5 H s 94 -0.893253 4 S s
Vector 56 Occ=0.000000D+00 E= 7.501149D-01
MO Center= 4.2D-01, -2.1D-01, 9.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.610518 2 C py 51 -1.126523 2 C py
43 -0.799262 2 C py 96 0.708667 4 S py
24 0.551607 1 Cl py 92 -0.477625 4 S py
94 0.458162 4 S s 20 -0.401293 1 Cl py
93 0.343379 4 S pz 111 -0.298286 5 H s
Vector 57 Occ=0.000000D+00 E= 7.594104D-01
MO Center= 5.5D-02, -4.7D-02, 1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.963348 4 S s 78 -2.226373 4 S s
46 1.716622 2 C px 111 -1.630453 5 H s
21 1.267300 1 Cl pz 49 -1.149667 2 C s
48 -0.899261 2 C pz 25 -0.878961 1 Cl pz
45 -0.849861 2 C s 52 0.761734 2 C pz
Vector 58 Occ=0.000000D+00 E= 8.286263D-01
MO Center= 7.6D-01, -2.5D-01, -6.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.290274 2 C s 49 -3.208681 2 C s
64 -2.208952 3 H s 48 1.811942 2 C pz
97 1.669658 4 S pz 22 -1.568342 1 Cl s
50 -1.422499 2 C px 66 1.311649 3 H s
46 1.193293 2 C px 93 -1.130524 4 S pz
Vector 59 Occ=0.000000D+00 E= 8.583198D-01
MO Center= -1.6D-01, 4.3D-02, 4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.316532 2 C s 22 -3.613417 1 Cl s
48 -2.669360 2 C pz 78 -2.319952 4 S s
64 1.667750 3 H s 50 -1.390078 2 C px
45 -1.198957 2 C s 65 1.062522 3 H s
66 -1.038159 3 H s 23 -0.850587 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.780097D-01
MO Center= 3.6D-01, -1.6D-01, -8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.359820 4 S s 49 -3.945140 2 C s
45 3.335993 2 C s 78 -2.051963 4 S s
46 1.484077 2 C px 64 -1.483140 3 H s
109 1.320920 5 H s 50 -1.220118 2 C px
22 -1.210882 1 Cl s 97 1.078843 4 S pz
Vector 61 Occ=0.000000D+00 E= 9.271946D-01
MO Center= 4.7D-01, -2.1D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.975072 4 S s 22 -2.679499 1 Cl s
49 1.946834 2 C s 77 -1.710909 4 S s
111 1.341326 5 H s 52 1.260232 2 C pz
50 -1.150458 2 C px 91 -1.008164 4 S px
66 -0.767424 3 H s 95 0.766268 4 S px
Vector 62 Occ=0.000000D+00 E= 9.435865D-01
MO Center= 3.8D-01, -6.8D-02, -4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.036169 2 C py 45 -0.936468 2 C s
49 0.716595 2 C s 116 -0.709906 5 H py
94 -0.629838 4 S s 71 -0.478818 3 H py
104 -0.475530 4 S d -1 20 -0.468858 1 Cl py
115 -0.443766 5 H px 78 0.438518 4 S s
Vector 63 Occ=0.000000D+00 E= 9.886385D-01
MO Center= 9.5D-02, -2.2D-01, 3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.203839 2 C s 94 -4.772248 4 S s
22 -2.560766 1 Cl s 52 -2.515772 2 C pz
48 2.102711 2 C pz 45 -1.839500 2 C s
78 1.545469 4 S s 95 1.404044 4 S px
41 1.096858 2 C s 66 1.063311 3 H s
Vector 64 Occ=0.000000D+00 E= 9.984686D-01
MO Center= 5.4D-01, -1.2D-02, -2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.264127 4 S s 49 3.074570 2 C s
45 -1.784193 2 C s 78 1.468693 4 S s
52 -1.454729 2 C pz 22 -1.373074 1 Cl s
47 -1.162203 2 C py 92 1.012860 4 S py
96 -0.931545 4 S py 95 0.868490 4 S px
Vector 65 Occ=0.000000D+00 E= 1.018456D+00
MO Center= 4.2D-01, -8.8D-02, -8.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.579801 1 Cl s 49 -3.319985 2 C s
78 2.712359 4 S s 45 -2.074418 2 C s
91 -1.304920 4 S px 23 1.051800 1 Cl px
110 -1.003655 5 H s 77 -0.983631 4 S s
117 -0.881137 5 H pz 50 0.838012 2 C px
Vector 66 Occ=0.000000D+00 E= 1.123280D+00
MO Center= 5.3D-02, -2.0D-01, 6.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.133427 1 Cl s 49 -1.247897 2 C s
46 0.768761 2 C px 23 0.758311 1 Cl px
50 0.720657 2 C px 62 -0.706896 2 C d 2
5 0.703327 1 Cl s 58 -0.680718 2 C d -2
48 -0.585595 2 C pz 6 -0.523427 1 Cl s
Vector 67 Occ=0.000000D+00 E= 1.135400D+00
MO Center= 1.5D-01, 7.7D-02, 5.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.633300 1 Cl s 78 -1.484065 4 S s
46 1.396813 2 C px 49 -1.231243 2 C s
48 -1.192835 2 C pz 5 1.035154 1 Cl s
50 0.929208 2 C px 23 0.885761 1 Cl px
93 -0.725025 4 S pz 6 -0.719871 1 Cl s
Vector 68 Occ=0.000000D+00 E= 1.249731D+00
MO Center= 3.9D-01, -2.5D-01, 6.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.645266 4 S s 45 -2.357675 2 C s
46 -1.499351 2 C px 48 1.445123 2 C pz
22 1.147283 1 Cl s 59 -1.007844 2 C d -1
71 0.956170 3 H py 64 0.945632 3 H s
6 -0.896870 1 Cl s 93 0.891579 4 S pz
Vector 69 Occ=0.000000D+00 E= 1.267500D+00
MO Center= 3.6D-01, -7.8D-02, 3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.053991 4 S s 45 -2.507201 2 C s
46 -1.728078 2 C px 49 1.628962 2 C s
48 1.539079 2 C pz 64 1.461523 3 H s
94 -1.428374 4 S s 6 -1.243686 1 Cl s
60 -1.074917 2 C d 0 65 -1.016352 3 H s
Vector 70 Occ=0.000000D+00 E= 1.334355D+00
MO Center= -1.3D-01, 5.2D-03, 5.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.736317 1 Cl s 49 2.219878 2 C s
52 1.982199 2 C pz 65 -1.860797 3 H s
66 -1.717357 3 H s 46 1.653898 2 C px
64 1.607130 3 H s 5 -1.566562 1 Cl s
94 1.484747 4 S s 22 -1.404639 1 Cl s
Vector 71 Occ=0.000000D+00 E= 1.401603D+00
MO Center= -4.0D-01, 1.1D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.336954 2 C s 6 -4.842427 1 Cl s
78 -2.559739 4 S s 22 2.480741 1 Cl s
46 -2.197535 2 C px 49 -2.073450 2 C s
19 -1.995448 1 Cl px 5 1.818412 1 Cl s
23 1.279433 1 Cl px 41 -1.122274 2 C s
Vector 72 Occ=0.000000D+00 E= 1.456107D+00
MO Center= 3.6D-01, 1.8D-02, -1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.471974 5 H s 45 2.282649 2 C s
109 -2.198509 5 H s 78 2.097889 4 S s
49 -1.929881 2 C s 90 -1.805743 4 S pz
117 -1.709249 5 H pz 115 -1.687125 5 H px
22 1.550011 1 Cl s 88 -1.394778 4 S px
Vector 73 Occ=0.000000D+00 E= 1.500100D+00
MO Center= 3.6D-01, -1.5D-01, 7.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.194530 4 S s 60 1.777647 2 C d 0
90 -1.776616 4 S pz 61 1.606416 2 C d 1
49 -1.507399 2 C s 46 1.444879 2 C px
52 1.411419 2 C pz 78 -1.283630 4 S s
45 1.243651 2 C s 70 1.132603 3 H px
Vector 74 Occ=0.000000D+00 E= 1.614628D+00
MO Center= 6.9D-01, -2.3D-01, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.480345 3 H s 45 4.359860 2 C s
65 -3.378609 3 H s 48 2.800926 2 C pz
72 2.752692 3 H pz 44 1.665056 2 C pz
41 1.630800 2 C s 22 1.532822 1 Cl s
49 -1.403724 2 C s 70 1.362343 3 H px
Vector 75 Occ=0.000000D+00 E= 1.814331D+00
MO Center= 1.2D+00, -5.0D-01, -8.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.879861 4 S py 86 -1.630478 4 S py
92 -1.188235 4 S py 88 0.813614 4 S px
85 -0.750737 4 S px 96 0.609140 4 S py
91 -0.539248 4 S px 83 0.371772 4 S py
95 0.362058 4 S px 49 0.332451 2 C s
Vector 76 Occ=0.000000D+00 E= 1.935391D+00
MO Center= 1.3D+00, -5.6D-01, -7.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.711313 4 S px 109 1.861626 5 H s
78 -1.771503 4 S s 90 1.643158 4 S pz
89 -1.487098 4 S py 85 -1.464271 4 S px
94 1.149036 4 S s 45 1.066026 2 C s
64 -1.060588 3 H s 87 -0.887926 4 S pz
Vector 77 Occ=0.000000D+00 E= 2.039416D+00
MO Center= 1.1D+00, -4.6D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.968758 4 S s 90 -2.769752 4 S pz
49 -2.739528 2 C s 45 2.699227 2 C s
78 -2.333311 4 S s 52 1.747228 2 C pz
87 1.569621 4 S pz 48 -1.386203 2 C pz
88 1.304073 4 S px 111 -1.002828 5 H s
Vector 78 Occ=0.000000D+00 E= 2.303673D+00
MO Center= 9.4D-01, -4.1D-01, -7.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.687356 4 S d 2 17 -0.618780 1 Cl py
14 0.599676 1 Cl py 99 0.595983 4 S d -1
107 -0.511462 4 S d 2 104 -0.483380 4 S d -1
98 0.457622 4 S d -2 49 -0.445004 2 C s
103 -0.385800 4 S d -2 20 0.376465 1 Cl py
Vector 79 Occ=0.000000D+00 E= 2.326124D+00
MO Center= 1.1D+00, -4.8D-01, -8.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.095112 5 H s 78 -0.991293 4 S s
45 0.752366 2 C s 106 0.637064 4 S d 1
103 0.577143 4 S d -2 98 -0.543191 4 S d -2
101 -0.522499 4 S d 1 102 0.509390 4 S d 2
100 0.482910 4 S d 0 107 -0.455236 4 S d 2
Vector 80 Occ=0.000000D+00 E= 2.354945D+00
MO Center= 1.0D+00, -4.4D-01, -7.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.784226 4 S d -1 104 -0.622342 4 S d -1
102 -0.459527 4 S d 2 17 0.451669 1 Cl py
101 -0.438242 4 S d 1 14 -0.409846 1 Cl py
106 0.403326 4 S d 1 98 -0.381103 4 S d -2
107 0.375532 4 S d 2 103 0.331424 4 S d -2
Vector 81 Occ=0.000000D+00 E= 2.384485D+00
MO Center= -1.0D+00, 2.6D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.858574 1 Cl py 14 1.712989 1 Cl py
20 1.073161 1 Cl py 8 -0.671913 1 Cl py
16 -0.645456 1 Cl px 13 0.590590 1 Cl px
24 -0.519667 1 Cl py 19 0.366630 1 Cl px
98 -0.338769 4 S d -2 103 0.319916 4 S d -2
Vector 82 Occ=0.000000D+00 E= 2.414101D+00
MO Center= -8.6D-01, 2.5D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.913864 1 Cl pz 15 -1.731455 1 Cl pz
21 -1.278280 1 Cl pz 49 -0.990661 2 C s
22 0.839917 1 Cl s 109 0.772778 5 H s
25 0.725748 1 Cl pz 90 0.728167 4 S pz
48 0.683025 2 C pz 9 0.673410 1 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.442471D+00
MO Center= -3.7D-03, -9.4D-02, -5.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.406593 3 H s 22 1.237138 1 Cl s
16 -1.106696 1 Cl px 13 0.869599 1 Cl px
52 0.850749 2 C pz 50 0.826361 2 C px
65 -0.827280 3 H s 18 -0.814189 1 Cl pz
94 0.732120 4 S s 15 0.694615 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.483825D+00
MO Center= -8.2D-01, 2.2D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.925129 2 C s 109 -0.883857 5 H s
16 0.840875 1 Cl px 22 -0.820518 1 Cl s
27 -0.820201 1 Cl d -1 90 -0.777795 4 S pz
46 0.675276 2 C px 13 -0.661827 1 Cl px
45 0.612687 2 C s 32 0.544290 1 Cl d -1
Vector 85 Occ=0.000000D+00 E= 2.488607D+00
MO Center= -7.5D-01, 1.8D-01, 2.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.449137 4 S s 52 1.205065 2 C pz
90 -0.883887 4 S pz 49 -0.853944 2 C s
66 -0.825890 3 H s 45 0.727777 2 C s
109 -0.714084 5 H s 28 0.656713 1 Cl d 0
65 -0.622334 3 H s 64 0.609958 3 H s
Vector 86 Occ=0.000000D+00 E= 2.505548D+00
MO Center= -6.3D-01, 1.3D-01, 1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.500236 2 C s 64 1.171152 3 H s
94 -1.151095 4 S s 109 -1.012112 5 H s
90 -0.747783 4 S pz 28 -0.742510 1 Cl d 0
16 0.561684 1 Cl px 105 -0.551830 4 S d 0
106 -0.550922 4 S d 1 93 -0.527738 4 S pz
Vector 87 Occ=0.000000D+00 E= 2.572553D+00
MO Center= -8.5D-01, 2.0D-01, 2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.664586 1 Cl s 45 1.229271 2 C s
49 -1.189183 2 C s 78 -1.165451 4 S s
16 -1.045542 1 Cl px 50 0.813084 2 C px
13 0.802753 1 Cl px 94 0.799034 4 S s
52 0.727250 2 C pz 19 0.640173 1 Cl px
Vector 88 Occ=0.000000D+00 E= 2.598810D+00
MO Center= -1.3D+00, 3.7D-01, 4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.922062 1 Cl d -2 31 -0.781506 1 Cl d -2
30 0.580919 1 Cl d 2 35 -0.493805 1 Cl d 2
47 0.442677 2 C py 64 -0.324046 3 H s
78 -0.272090 4 S s 58 -0.258235 2 C d -2
20 -0.251261 1 Cl py 45 0.252414 2 C s
Vector 89 Occ=0.000000D+00 E= 2.645168D+00
MO Center= -5.1D-01, 1.5D-01, -1.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.923823 5 H s 45 -1.740322 2 C s
90 1.476581 4 S pz 64 1.392746 3 H s
46 -0.958664 2 C px 49 0.942921 2 C s
78 0.902216 4 S s 108 -0.758885 5 H s
48 0.750704 2 C pz 110 -0.717617 5 H s
Vector 90 Occ=0.000000D+00 E= 2.728706D+00
MO Center= 2.4D-01, 2.6D-02, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.179833 5 H s 78 -2.464390 4 S s
49 -2.022031 2 C s 94 1.758885 4 S s
108 -1.406322 5 H s 88 1.257556 4 S px
46 1.041237 2 C px 110 -1.035659 5 H s
45 0.833216 2 C s 48 -0.824308 2 C pz
Vector 91 Occ=0.000000D+00 E= 2.860676D+00
MO Center= -3.8D-01, 8.6D-02, 4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.887117 2 C s 78 -2.263211 4 S s
6 -2.111671 1 Cl s 48 -1.846154 2 C pz
16 -1.403365 1 Cl px 46 -1.234471 2 C px
88 1.144877 4 S px 64 0.898092 3 H s
13 0.886575 1 Cl px 19 -0.764915 1 Cl px
Vector 92 Occ=0.000000D+00 E= 2.878293D+00
MO Center= 2.5D-01, -1.4D-01, 6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.456509 2 C py 39 -1.170504 2 C py
45 1.072545 2 C s 78 -0.845743 4 S s
47 -0.719267 2 C py 42 0.562733 2 C px
6 -0.533632 1 Cl s 46 -0.524740 2 C px
51 0.491414 2 C py 38 -0.470469 2 C px
Vector 93 Occ=0.000000D+00 E= 2.967735D+00
MO Center= 2.9D-01, -1.1D-01, 1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.103755 2 C s 64 -4.504891 3 H s
49 -3.715945 2 C s 72 1.520842 3 H pz
94 1.423528 4 S s 63 1.346789 3 H s
90 -1.325296 4 S pz 48 1.148832 2 C pz
6 -1.119776 1 Cl s 66 0.984319 3 H s
Vector 94 Occ=0.000000D+00 E= 3.296362D+00
MO Center= 2.0D-01, -1.2D-01, 5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.043404 1 Cl s 16 1.632640 1 Cl px
42 1.517400 2 C px 44 -1.403558 2 C pz
90 -1.258883 4 S pz 45 -1.181662 2 C s
38 -0.963754 2 C px 46 0.928303 2 C px
78 -0.813121 4 S s 13 -0.802032 1 Cl px
Vector 95 Occ=0.000000D+00 E= 3.386439D+00
MO Center= 3.5D-01, -1.6D-01, 7.8D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.826450 2 C d -1 59 -0.565786 2 C d -1
64 0.523055 3 H s 68 0.458613 3 H py
47 0.382298 2 C py 22 0.375201 1 Cl s
42 -0.370255 2 C px 53 0.349194 2 C d -2
56 -0.339906 2 C d 1 57 0.329532 2 C d 2
Vector 96 Occ=0.000000D+00 E= 3.411432D+00
MO Center= 4.4D-01, -1.6D-01, 8.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.136671 3 H s 52 1.088745 2 C pz
45 -1.066403 2 C s 65 -0.998912 3 H s
94 0.984315 4 S s 66 -0.834284 3 H s
61 0.696660 2 C d 1 60 -0.665409 2 C d 0
22 0.659358 1 Cl s 44 -0.621844 2 C pz
Vector 97 Occ=0.000000D+00 E= 3.496277D+00
MO Center= 3.2D-01, -1.5D-01, 6.9D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.825963 2 C d -2 57 0.599756 2 C d 2
58 -0.546718 2 C d -2 54 -0.500078 2 C d -1
62 -0.377429 2 C d 2 59 0.327568 2 C d -1
56 0.207565 2 C d 1 20 -0.176016 1 Cl py
104 0.167990 4 S d -1 92 0.139143 4 S py
Vector 98 Occ=0.000000D+00 E= 3.557768D+00
MO Center= 2.5D-01, -1.1D-01, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.653796 3 H s 44 2.568678 2 C pz
42 1.517613 2 C px 72 1.271859 3 H pz
40 -1.158809 2 C pz 6 1.127390 1 Cl s
60 1.001397 2 C d 0 16 0.962170 1 Cl px
45 0.930032 2 C s 61 -0.858792 2 C d 1
Vector 99 Occ=0.000000D+00 E= 3.622238D+00
MO Center= 2.5D-01, -1.2D-01, 7.2D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.226216 2 C s 61 0.802452 2 C d 1
57 -0.696675 2 C d 2 56 -0.658810 2 C d 1
65 -0.586298 3 H s 53 0.545794 2 C d -2
16 0.466989 1 Cl px 94 -0.413949 4 S s
66 -0.399842 3 H s 6 0.391823 1 Cl s
Vector 100 Occ=0.000000D+00 E= 3.714439D+00
MO Center= 3.2D-01, -1.4D-01, 8.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.319568 4 S s 46 -1.007120 2 C px
60 -0.939653 2 C d 0 61 -0.897187 2 C d 1
94 -0.852836 4 S s 48 0.825331 2 C pz
55 0.726958 2 C d 0 56 0.597996 2 C d 1
6 -0.562581 1 Cl s 88 -0.538068 4 S px
Vector 101 Occ=0.000000D+00 E= 3.845081D+00
MO Center= 2.8D-01, 1.2D-01, -1.7D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.072292 5 H py 49 0.795185 2 C s
116 -0.721767 5 H py 22 -0.701256 1 Cl s
94 -0.649876 4 S s 112 0.604559 5 H px
52 -0.464994 2 C pz 115 -0.395646 5 H px
50 -0.287880 2 C px 65 0.282892 3 H s
Vector 102 Occ=0.000000D+00 E= 3.947406D+00
MO Center= 2.7D-01, 1.1D-01, -1.6D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.025303 4 S s 112 0.979766 5 H px
115 -0.837140 5 H px 49 0.681471 2 C s
114 -0.629684 5 H pz 94 -0.469122 4 S s
113 -0.449306 5 H py 88 -0.438305 4 S px
116 0.414674 5 H py 45 -0.398196 2 C s
Vector 103 Occ=0.000000D+00 E= 4.068052D+00
MO Center= 3.9D-01, 1.4D-02, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.076631 2 C s 110 1.027804 5 H s
78 -0.993226 4 S s 117 0.933022 5 H pz
114 -0.897495 5 H pz 22 -0.707582 1 Cl s
64 0.602255 3 H s 115 0.601255 5 H px
116 -0.512517 5 H py 68 -0.465830 3 H py
Vector 104 Occ=0.000000D+00 E= 4.101529D+00
MO Center= 6.0D-01, -1.5D-01, 8.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.020055 3 H py 71 -0.853050 3 H py
49 0.601103 2 C s 110 0.570104 5 H s
117 0.572257 5 H pz 78 -0.550153 4 S s
114 -0.533066 5 H pz 54 -0.442042 2 C d -1
22 -0.431757 1 Cl s 59 0.433562 2 C d -1
Vector 105 Occ=0.000000D+00 E= 4.192994D+00
MO Center= 6.5D-01, -2.1D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.007357 3 H px 67 0.947296 3 H px
46 0.936253 2 C px 78 -0.860049 4 S s
69 -0.537598 3 H pz 22 0.534700 1 Cl s
6 0.502509 1 Cl s 72 0.491801 3 H pz
60 -0.478980 2 C d 0 48 -0.439059 2 C pz
Vector 106 Occ=0.000000D+00 E= 4.914997D+00
MO Center= 6.2D-01, -2.2D-01, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.721241 2 C s 65 -1.474566 3 H s
69 -1.152998 3 H pz 72 0.661374 3 H pz
22 0.645358 1 Cl s 44 -0.635520 2 C pz
52 0.625341 2 C pz 94 0.613174 4 S s
55 -0.587514 2 C d 0 56 0.563156 2 C d 1
Vector 107 Occ=0.000000D+00 E= 7.963305D+00
MO Center= 1.2D+00, -4.8D-01, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.013075 4 S s 75 -2.552278 4 S s
77 -1.881701 4 S s 78 0.965750 4 S s
94 -0.661789 4 S s 111 0.526520 5 H s
74 0.452916 4 S s 109 0.440985 5 H s
88 0.377864 4 S px 91 -0.326929 4 S px
Vector 108 Occ=0.000000D+00 E= 9.807847D+00
MO Center= -1.4D+00, 3.9D-01, 5.1D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.196740 1 Cl s 3 -2.675385 1 Cl s
5 -2.086882 1 Cl s 22 -1.906103 1 Cl s
6 1.816750 1 Cl s 49 1.518773 2 C s
45 -0.884984 2 C s 23 -0.721180 1 Cl px
50 -0.650596 2 C px 19 0.493628 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.726317D+01
MO Center= 1.2D+00, -4.9D-01, -8.9D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.227406 4 S py 80 -1.079306 4 S py
86 -0.849906 4 S py 82 0.618528 4 S px
79 -0.543897 4 S px 89 0.532464 4 S py
85 -0.428273 4 S px 92 -0.304576 4 S py
88 0.262949 4 S px 96 0.164662 4 S py
Vector 110 Occ=0.000000D+00 E= 1.740040D+01
MO Center= 1.2D+00, -5.0D-01, -8.8D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.013088 4 S px 79 -0.881754 4 S px
84 0.769910 4 S pz 85 -0.753251 4 S px
88 0.689621 4 S px 81 -0.669824 4 S pz
87 -0.576304 4 S pz 83 -0.569815 4 S py
90 0.541139 4 S pz 80 0.495893 4 S py
Vector 111 Occ=0.000000D+00 E= 1.753241D+01
MO Center= 1.2D+00, -4.9D-01, -8.8D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.172875 4 S pz 94 -1.154021 4 S s
81 -1.010040 4 S pz 45 -0.968459 2 C s
87 -0.937553 4 S pz 90 0.941487 4 S pz
49 0.926469 2 C s 78 0.888467 4 S s
82 -0.732955 4 S px 79 0.631526 4 S px
Vector 112 Occ=0.000000D+00 E= 2.360119D+01
MO Center= 3.1D-01, -1.4D-01, 6.9D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.202177 2 C s 36 2.026736 2 C s
64 -0.699483 3 H s 41 0.675066 2 C s
49 0.388430 2 C s 94 -0.381255 4 S s
48 0.353201 2 C pz 44 0.281780 2 C pz
72 0.264013 3 H pz 52 -0.235708 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.583013D+01
MO Center= -1.4D+00, 3.9D-01, 5.1D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.277660 1 Cl py 8 3.245939 1 Cl py
14 -2.305385 1 Cl py 17 1.203068 1 Cl py
10 1.045615 1 Cl px 7 1.035521 1 Cl px
13 -0.735942 1 Cl px 20 -0.578338 1 Cl py
16 0.386316 1 Cl px 24 0.295465 1 Cl py
Vector 114 Occ=0.000000D+00 E= 2.598931D+01
MO Center= -1.4D+00, 3.9D-01, 5.1D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.454461 1 Cl pz 9 3.426184 1 Cl pz
15 -2.460571 1 Cl pz 18 1.338483 1 Cl pz
21 -0.662383 1 Cl pz 25 0.378237 1 Cl pz
111 0.284153 5 H s 66 -0.242880 3 H s
22 0.224758 1 Cl s 49 -0.214578 2 C s
Vector 115 Occ=0.000000D+00 E= 2.689124D+01
MO Center= -1.4D+00, 3.8D-01, 5.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.366813 1 Cl px 10 3.365664 1 Cl px
13 -2.583133 1 Cl px 16 1.792958 1 Cl px
45 -1.173412 2 C s 6 1.156008 1 Cl s
8 -1.075871 1 Cl py 11 -1.075506 1 Cl py
49 0.935565 2 C s 14 0.825344 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.884733D+02
MO Center= 1.2D+00, -4.9D-01, -8.9D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880820 4 S s 73 -1.538525 4 S s
75 -1.365526 4 S s 76 0.910403 4 S s
77 -0.408072 4 S s 78 0.215495 4 S s
94 -0.156059 4 S s 111 0.114769 5 H s
109 0.087090 5 H s 88 0.073116 4 S px
Vector 117 Occ=0.000000D+00 E= 2.151048D+02
MO Center= -1.4D+00, 3.9D-01, 5.1D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918884 1 Cl s 1 -1.542345 1 Cl s
3 -1.457717 1 Cl s 4 0.997976 1 Cl s
5 -0.472617 1 Cl s 22 -0.439193 1 Cl s
6 0.407578 1 Cl s 49 0.345463 2 C s
45 -0.192806 2 C s 23 -0.164418 1 Cl px
center of mass
--------------
x = -0.12863165 y = -0.09233652 z = -0.05846520
moments of inertia (a.u.)
------------------
208.454410731311 137.828086903961 197.491399664862
137.828086903961 567.562020960623 -67.858939108202
197.491399664862 -67.858939108202 453.415723837873
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.340216 1.285456 1.285456 -2.911128
1 0 1 0 0.250982 2.247316 2.247316 -4.243649
1 0 0 1 -0.166448 1.365532 1.365532 -2.897512
2 2 0 0 -34.105667 -117.943100 -117.943100 201.780534
2 1 1 0 0.377630 34.103689 34.103689 -67.829749
2 1 0 1 3.160204 49.513110 49.513110 -95.866017
2 0 2 0 -32.841419 -28.327993 -28.327993 23.814566
2 0 1 1 -0.664829 -16.696107 -16.696107 32.727385
2 0 0 2 -30.563636 -60.344672 -60.344672 90.125707
Line search:
step= 1.00 grad=-1.0D-03 hess=-1.6D-04 energy= -897.266695 mode=negative
new step= 2.00 predicted energy= -897.268210
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.38898829 0.36427846 0.49217839
2 C 6.0000 0.30830655 -0.14339090 0.68400053
3 H 1.0000 0.79410968 -0.23064105 1.64039099
4 S 16.0000 1.16440045 -0.54408530 -0.90224192
5 H 1.0000 0.30278234 0.16376294 -1.66150044
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 125.8463410624
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.8468442310 -6.5003825421 -3.7528905535
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 215.1
Time prior to 1st pass: 215.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2658861859 -1.02D+03 4.17D-03 7.74D-03 215.9
d= 0,ls=0.0,diis 2 -897.2677632780 -1.88D-03 2.78D-03 9.91D-04 216.7
d= 0,ls=0.0,diis 3 -897.2676421482 1.21D-04 2.57D-03 1.85D-03 217.4
d= 0,ls=0.0,diis 4 -897.2678734128 -2.31D-04 1.28D-03 3.91D-04 218.2
d= 0,ls=0.0,diis 5 -897.2679320143 -5.86D-05 2.53D-04 7.20D-06 218.9
d= 0,ls=0.0,diis 6 -897.2679329565 -9.42D-07 4.10D-05 5.90D-07 219.7
d= 0,ls=0.0,diis 7 -897.2679330432 -8.67D-08 1.06D-05 3.78D-08 220.5
d= 0,ls=0.0,diis 8 -897.2679330488 -5.67D-09 7.15D-06 2.66D-09 221.3
Total DFT energy = -897.267933048843
One electron energy = -1496.764702381577
Coulomb energy = 533.445485198463
Exchange-Corr. energy = -59.795056928160
Nuclear repulsion energy = 125.846341062430
Numeric. integr. density = 42.000003500648
Total iterative time = 6.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.005027D+02
MO Center= -1.4D+00, 3.6D-01, 4.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653732 1 Cl s 1 0.411804 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785656D+01
MO Center= 1.2D+00, -5.4D-01, -9.0D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654013 4 S s 73 0.411092 4 S s
Vector 3 Occ=2.000000D+00 E=-9.703598D+00
MO Center= 3.1D-01, -1.4D-01, 6.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563500 2 C s 37 0.462480 2 C s
Vector 4 Occ=2.000000D+00 E=-8.993347D+00
MO Center= -1.4D+00, 3.6D-01, 4.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610212 1 Cl s 3 0.496259 1 Cl s
2 -0.326384 1 Cl s 1 -0.121772 1 Cl s
5 0.062623 1 Cl s 22 0.030387 1 Cl s
6 -0.030061 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.488986D+00
MO Center= 1.2D+00, -5.4D-01, -9.0D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592877 4 S s 75 0.515772 4 S s
74 -0.319552 4 S s 73 -0.119594 4 S s
77 0.057611 4 S s
Vector 6 Occ=2.000000D+00 E=-6.819545D+00
MO Center= -1.4D+00, 3.6D-01, 4.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.160819 1 Cl px 8 -0.384496 1 Cl py
10 0.313165 1 Cl px 9 0.148266 1 Cl pz
11 -0.103728 1 Cl py 13 0.051449 1 Cl px
12 0.039996 1 Cl pz
Vector 7 Occ=2.000000D+00 E=-6.809995D+00
MO Center= -1.4D+00, 3.6D-01, 4.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.220057 1 Cl pz 12 0.329059 1 Cl pz
7 -0.167694 1 Cl px 15 0.053674 1 Cl pz
10 -0.045230 1 Cl px 8 -0.035810 1 Cl py
Vector 8 Occ=2.000000D+00 E=-6.808891D+00
MO Center= -1.4D+00, 3.6D-01, 4.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.169985 1 Cl py 7 0.376535 1 Cl px
11 0.315544 1 Cl py 10 0.101552 1 Cl px
9 0.086087 1 Cl pz 14 0.051390 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.511695D+00
MO Center= 1.2D+00, -5.4D-01, -9.0D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.662401 4 S pz 81 0.353989 4 S pz
83 -0.219293 4 S py 80 -0.117167 4 S py
82 0.111917 4 S px 79 0.059801 4 S px
87 0.058294 4 S pz
Vector 10 Occ=2.000000D+00 E=-5.507800D+00
MO Center= 1.2D+00, -5.4D-01, -9.0D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.574299 4 S px 83 -0.352045 4 S py
79 0.307000 4 S px 84 -0.213567 4 S pz
80 -0.188187 4 S py 81 -0.114183 4 S pz
85 0.050343 4 S px 86 -0.030793 4 S py
Vector 11 Occ=2.000000D+00 E=-5.500541D+00
MO Center= 1.2D+00, -5.4D-01, -9.0D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.572399 4 S py 82 0.396407 4 S px
80 0.306055 4 S py 79 0.211961 4 S px
84 0.122464 4 S pz 81 0.065495 4 S pz
86 0.048790 4 S py 85 0.033876 4 S px
Vector 12 Occ=2.000000D+00 E=-5.798764D-01
MO Center= -9.3D-01, 2.2D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.538668 1 Cl s 6 0.508238 1 Cl s
4 -0.357924 1 Cl s 3 -0.194232 1 Cl s
41 0.188539 2 C s 77 0.126025 4 S s
22 -0.120134 1 Cl s 2 0.095764 1 Cl s
78 0.086776 4 S s 49 0.078442 2 C s
Vector 13 Occ=2.000000D+00 E=-4.821369D-01
MO Center= 6.5D-01, -2.8D-01, -6.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.563615 4 S s 78 0.356351 4 S s
76 -0.314392 4 S s 5 -0.223834 1 Cl s
6 -0.213840 1 Cl s 75 -0.186784 4 S s
4 0.145077 1 Cl s 41 0.128842 2 C s
109 0.107697 5 H s 45 0.087666 2 C s
Vector 14 Occ=2.000000D+00 E=-3.328355D-01
MO Center= 1.8D-01, -9.3D-02, 4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.377107 2 C s 45 0.268099 2 C s
6 -0.222689 1 Cl s 77 -0.210115 4 S s
5 -0.194747 1 Cl s 64 0.161285 3 H s
78 -0.154479 4 S s 16 0.144086 1 Cl px
37 -0.139245 2 C s 90 0.134459 4 S pz
Vector 15 Occ=2.000000D+00 E=-2.059591D-01
MO Center= -1.8D-01, -1.5D-02, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.329914 1 Cl px 7 -0.211458 1 Cl px
42 -0.172177 2 C px 78 -0.162576 4 S s
19 0.157059 1 Cl px 13 0.153572 1 Cl px
88 -0.153591 4 S px 6 -0.146946 1 Cl s
77 -0.143713 4 S s 90 -0.140954 4 S pz
Vector 16 Occ=2.000000D+00 E=-1.773518D-01
MO Center= 4.5D-01, -1.8D-01, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.312128 4 S pz 44 -0.220046 2 C pz
64 -0.186034 3 H s 87 0.160187 4 S pz
109 -0.159825 5 H s 40 -0.155404 2 C pz
18 -0.150501 1 Cl pz 63 -0.123325 3 H s
84 -0.114676 4 S pz 48 -0.106467 2 C pz
Vector 17 Occ=2.000000D+00 E=-1.387675D-01
MO Center= 2.6D-01, -2.1D-01, -3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.274595 4 S s 18 0.244698 1 Cl pz
88 0.242664 4 S px 77 0.211528 4 S s
89 -0.190154 4 S py 16 0.180923 1 Cl px
9 -0.153218 1 Cl pz 21 0.148379 1 Cl pz
109 -0.147211 5 H s 42 -0.137386 2 C px
Vector 18 Occ=2.000000D+00 E=-1.119668D-01
MO Center= -9.3D-01, 2.1D-01, 4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.454242 1 Cl py 8 -0.281831 1 Cl py
20 0.276088 1 Cl py 14 0.208174 1 Cl py
16 0.179765 1 Cl px 43 0.128580 2 C py
88 0.116369 4 S px 7 -0.112352 1 Cl px
19 0.105827 1 Cl px 47 0.091542 2 C py
Vector 19 Occ=2.000000D+00 E=-7.648146D-02
MO Center= -6.6D-01, 9.2D-02, 2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.468985 1 Cl pz 21 0.330863 1 Cl pz
9 -0.291707 1 Cl pz 15 0.219575 1 Cl pz
88 -0.173341 4 S px 89 0.150648 4 S py
90 0.144684 4 S pz 16 -0.101971 1 Cl px
44 -0.100763 2 C pz 78 -0.093686 4 S s
Vector 20 Occ=2.000000D+00 E=-4.384904D-02
MO Center= 7.4D-01, -3.5D-01, -6.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.400531 4 S py 88 0.305328 4 S px
92 0.222834 4 S py 17 -0.220914 1 Cl py
86 0.193421 4 S py 91 0.180947 4 S px
20 -0.157507 1 Cl py 85 0.149814 4 S px
8 0.136533 1 Cl py 83 -0.135589 4 S py
Vector 21 Occ=2.000000D+00 E= 8.986959D-02
MO Center= 3.0D-01, -1.6D-01, 3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.486478 2 C py 94 0.481358 4 S s
111 -0.444630 5 H s 47 0.386722 2 C py
43 0.322198 2 C py 95 -0.223998 4 S px
39 0.215201 2 C py 24 -0.197568 1 Cl py
50 0.169302 2 C px 89 -0.166038 4 S py
Vector 22 Occ=0.000000D+00 E= 1.143001D-01
MO Center= 6.6D-01, 4.2D-02, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.183552 4 S s 111 -3.126868 5 H s
66 -2.174256 3 H s 52 1.657109 2 C pz
22 1.584435 1 Cl s 49 -1.575792 2 C s
95 -1.392517 4 S px 96 0.921554 4 S py
50 0.688015 2 C px 23 0.602528 1 Cl px
Vector 23 Occ=0.000000D+00 E= 1.216495D-01
MO Center= 9.5D-01, -2.5D-01, 7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.573562 2 C s 66 -3.374394 3 H s
94 -1.442067 4 S s 111 1.233692 5 H s
52 0.818120 2 C pz 22 -0.636606 1 Cl s
23 -0.492292 1 Cl px 97 -0.475393 4 S pz
95 0.462476 4 S px 50 0.431211 2 C px
Vector 24 Occ=0.000000D+00 E= 1.367787D-01
MO Center= -7.0D-01, 1.9D-01, 5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.277398 1 Cl s 66 -3.175445 3 H s
49 -2.431005 2 C s 52 2.039743 2 C pz
50 1.890720 2 C px 23 1.545113 1 Cl px
111 1.264010 5 H s 94 0.859237 4 S s
97 0.580796 4 S pz 24 -0.523167 1 Cl py
Vector 25 Occ=0.000000D+00 E= 1.471166D-01
MO Center= 2.7D-01, -1.4D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.162026 4 S s 22 2.035521 1 Cl s
97 -1.768494 4 S pz 66 1.638152 3 H s
52 -1.420051 2 C pz 23 1.344181 1 Cl px
95 1.253020 4 S px 50 1.148938 2 C px
111 -0.857085 5 H s 91 -0.514543 4 S px
Vector 26 Occ=0.000000D+00 E= 1.722379D-01
MO Center= 1.0D+00, -8.5D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.848229 4 S py 92 -0.983120 4 S py
66 0.944715 3 H s 94 -0.656492 4 S s
52 -0.548287 2 C pz 49 -0.510188 2 C s
51 -0.428861 2 C py 97 -0.387432 4 S pz
23 0.367927 1 Cl px 95 0.287567 4 S px
Vector 27 Occ=0.000000D+00 E= 1.773647D-01
MO Center= 1.6D+00, -6.9D-01, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.014838 4 S s 97 2.017479 4 S pz
66 -1.740722 3 H s 95 1.530297 4 S px
50 -1.195467 2 C px 22 -0.860313 1 Cl s
52 0.843024 2 C pz 91 -0.786731 4 S px
25 -0.597419 1 Cl pz 23 -0.558460 1 Cl px
Vector 28 Occ=0.000000D+00 E= 2.052247D-01
MO Center= 5.7D-02, -1.6D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.786996 4 S s 111 -2.211662 5 H s
49 1.600451 2 C s 97 -1.450604 4 S pz
93 1.166899 4 S pz 66 -1.134593 3 H s
45 -1.046078 2 C s 50 -0.920586 2 C px
23 -0.776859 1 Cl px 22 -0.690214 1 Cl s
Vector 29 Occ=0.000000D+00 E= 2.080983D-01
MO Center= -1.1D+00, 4.2D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.474052 4 S s 49 -1.654404 2 C s
24 -1.583351 1 Cl py 52 1.195944 2 C pz
96 1.092547 4 S py 66 -0.753856 3 H s
97 0.735565 4 S pz 20 0.710188 1 Cl py
110 -0.406858 5 H s 25 -0.372459 1 Cl pz
Vector 30 Occ=0.000000D+00 E= 2.176794D-01
MO Center= 1.1D-01, -4.0D-02, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.549191 4 S s 49 -3.057368 2 C s
97 2.626539 4 S pz 52 2.591154 2 C pz
50 -2.520841 2 C px 22 -2.262259 1 Cl s
66 -1.895151 3 H s 110 -1.424098 5 H s
51 1.253668 2 C py 95 -0.858418 4 S px
Vector 31 Occ=0.000000D+00 E= 2.234848D-01
MO Center= -4.1D-01, -3.1D-01, 8.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.635791 4 S s 111 -2.481704 5 H s
25 -2.081923 1 Cl pz 52 2.091879 2 C pz
97 -1.837840 4 S pz 93 1.101712 4 S pz
51 0.896166 2 C py 78 0.671997 4 S s
45 -0.510224 2 C s 21 0.493163 1 Cl pz
Vector 32 Occ=0.000000D+00 E= 2.275374D-01
MO Center= 7.2D-01, -1.1D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.605042 4 S s 49 -4.069088 2 C s
111 -3.445432 5 H s 22 2.947166 1 Cl s
95 -2.456985 4 S px 50 2.101142 2 C px
52 1.396111 2 C pz 78 -1.056187 4 S s
66 -1.020700 3 H s 96 0.832043 4 S py
Vector 33 Occ=0.000000D+00 E= 2.363990D-01
MO Center= -1.3D-01, 1.4D-01, -1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.110538 4 S s 49 3.914299 2 C s
111 2.907125 5 H s 110 -1.605349 5 H s
66 -1.577829 3 H s 95 1.193994 4 S px
45 -1.072813 2 C s 93 -0.986698 4 S pz
50 0.965767 2 C px 91 -0.946800 4 S px
Vector 34 Occ=0.000000D+00 E= 2.453302D-01
MO Center= -1.8D-01, -1.1D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.144704 4 S s 111 -4.911407 5 H s
96 2.037786 4 S py 52 2.015682 2 C pz
25 -1.768272 1 Cl pz 51 -1.606013 2 C py
49 1.411602 2 C s 24 1.400926 1 Cl py
95 -1.196723 4 S px 97 -1.096945 4 S pz
Vector 35 Occ=0.000000D+00 E= 2.564362D-01
MO Center= 4.1D-01, -2.5D-01, -6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.650880 4 S s 49 -6.165169 2 C s
22 4.430981 1 Cl s 52 4.018216 2 C pz
66 -3.607332 3 H s 50 3.019133 2 C px
95 -2.459713 4 S px 111 -2.106707 5 H s
51 -1.488336 2 C py 96 1.486420 4 S py
Vector 36 Occ=0.000000D+00 E= 2.704349D-01
MO Center= 5.1D-01, -1.5D-01, 1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.414335 2 C pz 66 -8.286692 3 H s
94 8.253663 4 S s 22 5.003280 1 Cl s
49 -4.713554 2 C s 97 2.699219 4 S pz
50 2.038409 2 C px 23 1.356360 1 Cl px
95 -1.336653 4 S px 25 -1.014610 1 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.818481D-01
MO Center= 7.0D-01, -4.2D-02, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.195485 2 C s 94 -15.975389 4 S s
22 -5.797732 1 Cl s 52 -4.332077 2 C pz
97 -3.551464 4 S pz 95 2.686307 4 S px
111 1.947217 5 H s 23 -1.747564 1 Cl px
96 -1.671216 4 S py 66 -1.362540 3 H s
Vector 38 Occ=0.000000D+00 E= 3.118411D-01
MO Center= -7.3D-01, 2.0D-01, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.769697 1 Cl s 49 -7.004031 2 C s
50 5.527432 2 C px 94 -5.339635 4 S s
23 4.172596 1 Cl px 52 -2.533451 2 C pz
97 -2.189746 4 S pz 51 -2.121056 2 C py
66 1.463638 3 H s 6 -1.381913 1 Cl s
Vector 39 Occ=0.000000D+00 E= 3.397833D-01
MO Center= 6.1D-01, -1.9D-01, 8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.219054 1 Cl s 52 5.226971 2 C pz
65 -4.368279 3 H s 94 4.068319 4 S s
66 -3.831087 3 H s 49 -3.355116 2 C s
50 3.362714 2 C px 45 1.649593 2 C s
48 1.520082 2 C pz 23 1.511612 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.403121D-01
MO Center= 1.5D+00, -7.5D-01, -8.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.693288 2 C s 94 -2.676465 4 S s
95 2.280018 4 S px 91 -2.060732 4 S px
22 -1.797924 1 Cl s 96 -1.687647 4 S py
92 1.579782 4 S py 111 1.247607 5 H s
50 -0.963354 2 C px 52 -0.942695 2 C pz
Vector 41 Occ=0.000000D+00 E= 4.507168D-01
MO Center= 1.2D+00, -5.1D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.282709 4 S s 49 -3.412572 2 C s
93 2.865738 4 S pz 52 2.173419 2 C pz
91 -1.411259 4 S px 111 -1.387463 5 H s
97 -1.202665 4 S pz 45 -1.005693 2 C s
78 0.899742 4 S s 110 -0.840990 5 H s
Vector 42 Occ=0.000000D+00 E= 4.672607D-01
MO Center= 1.2D+00, -5.9D-01, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.172973 4 S py 91 1.426626 4 S px
49 -1.350926 2 C s 96 -1.314194 4 S py
95 -1.306122 4 S px 22 1.066642 1 Cl s
94 0.954212 4 S s 89 -0.779371 4 S py
50 0.602841 2 C px 93 0.567586 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.866205D-01
MO Center= 7.9D-03, -1.0D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.837264 2 C s 65 -3.028437 3 H s
66 -2.550032 3 H s 52 2.228859 2 C pz
22 -1.377849 1 Cl s 110 1.340774 5 H s
23 -1.269026 1 Cl px 50 1.026768 2 C px
19 0.840702 1 Cl px 94 -0.774966 4 S s
Vector 44 Occ=0.000000D+00 E= 4.984379D-01
MO Center= 7.4D-01, -3.0D-01, -7.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.183285 4 S s 49 -2.848058 2 C s
22 2.593347 1 Cl s 52 2.279924 2 C pz
111 -1.592513 5 H s 93 1.371907 4 S pz
50 1.360677 2 C px 110 1.256560 5 H s
66 -1.115728 3 H s 65 -1.003442 3 H s
Vector 45 Occ=0.000000D+00 E= 5.295675D-01
MO Center= 3.7D-01, -1.3D-01, -4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.310910 4 S s 49 -3.229795 2 C s
22 3.082984 1 Cl s 52 2.804085 2 C pz
110 -2.670599 5 H s 66 -2.443595 3 H s
50 1.861512 2 C px 91 -1.444361 4 S px
19 1.237250 1 Cl px 93 -1.242987 4 S pz
Vector 46 Occ=0.000000D+00 E= 5.373152D-01
MO Center= 3.5D-01, -2.9D-01, -4.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.930645 2 C s 94 -2.604127 4 S s
110 2.019152 5 H s 22 -1.421328 1 Cl s
97 -1.100115 4 S pz 52 -0.996863 2 C pz
93 0.994597 4 S pz 92 -0.955448 4 S py
66 0.813276 3 H s 91 0.683774 4 S px
Vector 47 Occ=0.000000D+00 E= 5.515050D-01
MO Center= -1.0D+00, 2.4D-01, 8.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.120472 2 C pz 66 -2.827663 3 H s
65 -2.625415 3 H s 45 2.274966 2 C s
19 -1.897043 1 Cl px 94 1.565375 4 S s
49 1.551568 2 C s 93 -1.115275 4 S pz
23 1.077858 1 Cl px 25 -0.901257 1 Cl pz
Vector 48 Occ=0.000000D+00 E= 5.753010D-01
MO Center= -9.8D-01, 1.9D-01, 1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.139492 1 Cl pz 19 1.093237 1 Cl px
25 -1.039486 1 Cl pz 110 1.021446 5 H s
52 0.866850 2 C pz 48 -0.723096 2 C pz
22 0.719192 1 Cl s 24 -0.580278 1 Cl py
20 0.569670 1 Cl py 45 -0.538962 2 C s
Vector 49 Occ=0.000000D+00 E= 5.838335D-01
MO Center= -1.2D+00, 3.0D-01, 3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.132431 4 S s 49 2.976095 2 C s
22 -1.396503 1 Cl s 21 -1.289115 1 Cl pz
52 -1.292433 2 C pz 111 1.196586 5 H s
20 1.150350 1 Cl py 25 1.146636 1 Cl pz
19 -0.878672 1 Cl px 46 -0.691740 2 C px
Vector 50 Occ=0.000000D+00 E= 6.140815D-01
MO Center= -1.0D+00, 2.0D-01, 5.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.337538 4 S s 52 3.079216 2 C pz
49 -2.968367 2 C s 66 -2.662125 3 H s
22 2.256100 1 Cl s 21 -1.191767 1 Cl pz
50 1.037277 2 C px 97 1.011712 4 S pz
65 -0.778482 3 H s 23 0.570665 1 Cl px
Vector 51 Occ=0.000000D+00 E= 6.209957D-01
MO Center= -6.4D-01, 1.6D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.957731 4 S s 49 -1.277579 2 C s
52 1.108092 2 C pz 66 -0.885209 3 H s
22 0.771444 1 Cl s 32 -0.659605 1 Cl d -1
20 0.543424 1 Cl py 65 -0.481567 3 H s
24 -0.465224 1 Cl py 50 0.440532 2 C px
Vector 52 Occ=0.000000D+00 E= 6.303797D-01
MO Center= -1.0D+00, 1.7D-01, 5.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.422213 1 Cl py 19 0.993172 1 Cl px
24 -0.972319 1 Cl py 17 -0.777548 1 Cl py
46 0.759129 2 C px 52 0.687778 2 C pz
94 0.628272 4 S s 66 -0.620770 3 H s
65 -0.537291 3 H s 22 0.481295 1 Cl s
Vector 53 Occ=0.000000D+00 E= 6.492084D-01
MO Center= -4.3D-01, 1.3D-01, 5.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.605953 1 Cl s 46 2.329619 2 C px
49 -2.053856 2 C s 52 1.993200 2 C pz
66 -1.817077 3 H s 19 1.480115 1 Cl px
65 -1.452512 3 H s 93 -1.390378 4 S pz
94 1.133814 4 S s 50 0.997598 2 C px
Vector 54 Occ=0.000000D+00 E= 6.882563D-01
MO Center= 6.9D-01, -2.0D-01, -6.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.175215 4 S s 65 3.129642 3 H s
111 2.870891 5 H s 110 -1.777222 5 H s
93 -1.750194 4 S pz 48 -1.735684 2 C pz
97 1.398158 4 S pz 78 1.262181 4 S s
52 -1.058284 2 C pz 95 0.826398 4 S px
Vector 55 Occ=0.000000D+00 E= 7.324628D-01
MO Center= 4.2D-01, -1.4D-01, 5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.659547 3 H s 22 -2.936458 1 Cl s
48 -2.006644 2 C pz 50 -1.643271 2 C px
78 -1.640769 4 S s 45 -1.380941 2 C s
94 1.211154 4 S s 46 -1.020465 2 C px
52 -0.899984 2 C pz 110 0.790031 5 H s
Vector 56 Occ=0.000000D+00 E= 7.492544D-01
MO Center= 4.0D-01, -1.9D-01, 9.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.604946 2 C py 51 -1.127295 2 C py
43 -0.789094 2 C py 96 0.716264 4 S py
24 0.560865 1 Cl py 94 0.546211 4 S s
92 -0.440631 4 S py 20 -0.420085 1 Cl py
93 0.418592 4 S pz 111 -0.371096 5 H s
Vector 57 Occ=0.000000D+00 E= 7.600960D-01
MO Center= 1.3D-01, -8.6D-02, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.150917 4 S s 78 -2.404414 4 S s
111 -1.764641 5 H s 46 1.566926 2 C px
21 1.260847 1 Cl pz 48 -1.028501 2 C pz
45 -1.005120 2 C s 50 -0.909725 2 C px
49 -0.898287 2 C s 25 -0.878256 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.272934D-01
MO Center= 7.6D-01, -2.6D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.121917 2 C s 49 -3.215509 2 C s
64 -2.116067 3 H s 48 1.697326 2 C pz
97 1.582112 4 S pz 22 -1.380504 1 Cl s
50 -1.323867 2 C px 66 1.303189 3 H s
46 1.264494 2 C px 93 -1.096178 4 S pz
Vector 59 Occ=0.000000D+00 E= 8.555886D-01
MO Center= -5.6D-02, 3.4D-03, 3.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.668751 2 C s 22 -3.158951 1 Cl s
48 -2.676942 2 C pz 78 -2.018962 4 S s
64 1.881442 3 H s 45 -1.731255 2 C s
66 -1.240156 3 H s 50 -1.039893 2 C px
65 1.039064 3 H s 23 -0.794275 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.778302D-01
MO Center= 1.9D-01, -1.3D-01, 4.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.030772 4 S s 45 3.100896 2 C s
49 -2.935080 2 C s 22 -1.952573 1 Cl s
78 -1.928077 4 S s 50 -1.445318 2 C px
46 1.375953 2 C px 109 1.226106 5 H s
64 -1.202072 3 H s 97 1.128017 4 S pz
Vector 61 Occ=0.000000D+00 E= 9.239439D-01
MO Center= 4.7D-01, -2.4D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.074763 4 S s 22 -2.213067 1 Cl s
77 -1.772535 4 S s 49 1.757947 2 C s
52 1.353565 2 C pz 111 1.330947 5 H s
91 -1.041448 4 S px 50 -0.895233 2 C px
66 -0.886279 3 H s 48 -0.782651 2 C pz
Vector 62 Occ=0.000000D+00 E= 9.499936D-01
MO Center= 4.1D-01, -8.3D-02, -3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.196747 2 C s 47 -1.036206 2 C py
49 -0.760813 2 C s 94 0.764361 4 S s
116 0.642349 5 H py 71 0.525377 3 H py
52 0.492634 2 C pz 20 0.454706 1 Cl py
115 0.454952 5 H px 78 -0.437815 4 S s
Vector 63 Occ=0.000000D+00 E= 9.867867D-01
MO Center= 1.4D-01, -1.8D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.680401 2 C s 94 -4.560796 4 S s
52 -2.399493 2 C pz 48 2.214709 2 C pz
22 -2.178881 1 Cl s 45 -2.105768 2 C s
78 1.993843 4 S s 95 1.394370 4 S px
41 1.112016 2 C s 66 1.063878 3 H s
Vector 64 Occ=0.000000D+00 E= 9.966280D-01
MO Center= 5.4D-01, -8.0D-02, -3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.912942 4 S s 49 -2.494853 2 C s
45 1.912388 2 C s 78 -1.620719 4 S s
52 1.209648 2 C pz 47 1.131366 2 C py
92 -1.065902 4 S py 22 1.030807 1 Cl s
96 0.976361 4 S py 111 -0.791883 5 H s
Vector 65 Occ=0.000000D+00 E= 1.017260D+00
MO Center= 3.8D-01, -5.4D-02, -8.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.408483 1 Cl s 49 -3.340277 2 C s
78 2.243592 4 S s 45 -1.539512 2 C s
91 -1.064558 4 S px 23 1.004251 1 Cl px
110 -0.894188 5 H s 117 -0.867717 5 H pz
77 -0.843060 4 S s 50 0.809097 2 C px
Vector 66 Occ=0.000000D+00 E= 1.116314D+00
MO Center= 5.1D-02, -1.9D-01, 6.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.041986 1 Cl s 49 -1.162030 2 C s
23 0.732620 1 Cl px 62 -0.731130 2 C d 2
5 0.677026 1 Cl s 50 0.673476 2 C px
58 -0.674841 2 C d -2 46 0.648104 2 C px
6 -0.511452 1 Cl s 59 0.467134 2 C d -1
Vector 67 Occ=0.000000D+00 E= 1.129755D+00
MO Center= 1.3D-01, 7.2D-02, 5.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.820971 1 Cl s 46 1.449550 2 C px
49 -1.422316 2 C s 78 -1.409748 4 S s
48 -1.112059 2 C pz 5 1.082709 1 Cl s
50 0.963713 2 C px 23 0.956238 1 Cl px
6 -0.744067 1 Cl s 93 -0.729208 4 S pz
Vector 68 Occ=0.000000D+00 E= 1.251734D+00
MO Center= 3.9D-01, -2.5D-01, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.965922 4 S s 45 -2.638653 2 C s
48 1.662742 2 C pz 46 -1.618840 2 C px
22 1.196016 1 Cl s 93 1.021011 4 S pz
6 -1.010130 1 Cl s 59 -0.992299 2 C d -1
64 0.963342 3 H s 71 0.837372 3 H py
Vector 69 Occ=0.000000D+00 E= 1.274817D+00
MO Center= 3.6D-01, -7.0D-02, 3.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.756130 4 S s 45 -2.198172 2 C s
49 1.642593 2 C s 46 -1.494202 2 C px
94 -1.414835 4 S s 48 1.378265 2 C pz
64 1.357351 3 H s 6 -1.118649 1 Cl s
60 -1.044194 2 C d 0 71 -0.998142 3 H py
Vector 70 Occ=0.000000D+00 E= 1.332536D+00
MO Center= 1.4D-02, -4.5D-02, 5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.200369 1 Cl s 52 2.044647 2 C pz
49 2.026077 2 C s 65 -1.961543 3 H s
66 -1.819101 3 H s 64 1.700346 3 H s
94 1.443104 4 S s 5 -1.344554 1 Cl s
46 1.321501 2 C px 78 -1.292379 4 S s
Vector 71 Occ=0.000000D+00 E= 1.395010D+00
MO Center= -5.3D-01, 1.4D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -5.246714 2 C s 6 5.058831 1 Cl s
22 -2.608123 1 Cl s 46 2.375375 2 C px
78 2.371280 4 S s 49 2.193745 2 C s
19 2.104112 1 Cl px 5 -1.961084 1 Cl s
23 -1.363309 1 Cl px 50 -1.159918 2 C px
Vector 72 Occ=0.000000D+00 E= 1.458664D+00
MO Center= 3.6D-01, 5.6D-02, -1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.484931 5 H s 45 2.394850 2 C s
109 -2.212138 5 H s 78 2.083206 4 S s
49 -1.852452 2 C s 90 -1.775304 4 S pz
117 -1.649036 5 H pz 115 -1.624757 5 H px
22 1.429861 1 Cl s 116 1.369458 5 H py
Vector 73 Occ=0.000000D+00 E= 1.497707D+00
MO Center= 3.7D-01, -1.5D-01, 8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.032345 4 S s 60 1.786911 2 C d 0
90 -1.646777 4 S pz 61 1.542621 2 C d 1
46 1.519942 2 C px 78 -1.407107 4 S s
52 1.319682 2 C pz 49 -1.272700 2 C s
6 1.213478 1 Cl s 70 1.136029 3 H px
Vector 74 Occ=0.000000D+00 E= 1.615269D+00
MO Center= 7.0D-01, -2.1D-01, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.500188 3 H s 45 4.402701 2 C s
65 -3.373834 3 H s 48 2.797399 2 C pz
72 2.753868 3 H pz 44 1.654803 2 C pz
41 1.637443 2 C s 70 1.381223 3 H px
22 1.363478 1 Cl s 61 -1.328133 2 C d 1
Vector 75 Occ=0.000000D+00 E= 1.816288D+00
MO Center= 1.2D+00, -5.5D-01, -8.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.856092 4 S py 86 -1.590662 4 S py
92 -1.159892 4 S py 88 0.891210 4 S px
85 -0.831618 4 S px 91 -0.604624 4 S px
96 0.581034 4 S py 95 0.411557 4 S px
49 0.409285 2 C s 83 0.361957 4 S py
Vector 76 Occ=0.000000D+00 E= 1.931028D+00
MO Center= 1.3D+00, -6.2D-01, -7.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.574516 4 S px 109 1.857865 5 H s
78 -1.683766 4 S s 89 -1.659958 4 S py
90 1.653431 4 S pz 85 -1.407319 4 S px
94 1.104844 4 S s 64 -1.035695 3 H s
45 0.967581 2 C s 87 -0.914698 4 S pz
Vector 77 Occ=0.000000D+00 E= 2.034456D+00
MO Center= 1.1D+00, -5.1D-01, -8.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.747530 4 S s 45 2.682271 2 C s
90 -2.686362 4 S pz 49 -2.525322 2 C s
78 -2.343284 4 S s 52 1.648353 2 C pz
87 1.551645 4 S pz 48 -1.371451 2 C pz
88 1.339430 4 S px 111 -0.940215 5 H s
Vector 78 Occ=0.000000D+00 E= 2.304242D+00
MO Center= 9.3D-01, -4.6D-01, -7.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.727757 4 S d 2 17 -0.604637 1 Cl py
99 0.603936 4 S d -1 49 -0.600230 2 C s
14 0.587682 1 Cl py 107 -0.544429 4 S d 2
104 -0.509572 4 S d -1 98 0.374447 4 S d -2
20 0.360916 1 Cl py 109 -0.356526 5 H s
Vector 79 Occ=0.000000D+00 E= 2.324419D+00
MO Center= 1.1D+00, -5.3D-01, -8.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.052259 5 H s 78 -0.910962 4 S s
45 0.707493 2 C s 103 0.608514 4 S d -2
106 0.607215 4 S d 1 98 -0.574773 4 S d -2
101 -0.518288 4 S d 1 22 0.513525 1 Cl s
102 0.485144 4 S d 2 100 0.463731 4 S d 0
Vector 80 Occ=0.000000D+00 E= 2.354061D+00
MO Center= 9.2D-01, -4.7D-01, -7.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.737517 4 S d -1 104 -0.570056 4 S d -1
17 0.530036 1 Cl py 101 -0.501294 4 S d 1
102 -0.496563 4 S d 2 14 -0.484309 1 Cl py
106 0.456319 4 S d 1 107 0.407807 4 S d 2
65 -0.383380 3 H s 20 -0.354953 1 Cl py
Vector 81 Occ=0.000000D+00 E= 2.385192D+00
MO Center= -1.0D+00, 2.2D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.831178 1 Cl py 14 1.687150 1 Cl py
20 1.058613 1 Cl py 8 -0.661584 1 Cl py
16 -0.655322 1 Cl px 13 0.596686 1 Cl px
24 -0.517918 1 Cl py 109 0.408596 5 H s
19 0.371248 1 Cl px 98 -0.353790 4 S d -2
Vector 82 Occ=0.000000D+00 E= 2.414699D+00
MO Center= -8.8D-01, 2.4D-01, 2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.911421 1 Cl pz 15 -1.729784 1 Cl pz
21 -1.273121 1 Cl pz 49 -0.830433 2 C s
22 0.728104 1 Cl s 25 0.729555 1 Cl pz
9 0.672726 1 Cl pz 48 0.628669 2 C pz
109 0.613841 5 H s 90 0.610437 4 S pz
Vector 83 Occ=0.000000D+00 E= 2.437178D+00
MO Center= -1.8D-03, -1.4D-01, -6.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.446136 3 H s 16 -0.965782 1 Cl px
22 0.872625 1 Cl s 18 -0.837191 1 Cl pz
13 0.761894 1 Cl px 65 -0.757861 3 H s
15 0.713952 1 Cl pz 50 0.693552 2 C px
45 -0.634213 2 C s 52 0.636949 2 C pz
Vector 84 Occ=0.000000D+00 E= 2.481548D+00
MO Center= -2.0D-01, -4.3D-02, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.265898 5 H s 90 1.147088 4 S pz
16 -1.059972 1 Cl px 46 -0.939409 2 C px
49 -0.884470 2 C s 13 0.840228 1 Cl px
45 -0.769845 2 C s 106 0.728696 4 S d 1
22 0.664828 1 Cl s 105 0.630739 4 S d 0
Vector 85 Occ=0.000000D+00 E= 2.490316D+00
MO Center= -1.1D+00, 2.7D-01, 4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.586226 4 S s 49 -1.202150 2 C s
52 1.066475 2 C pz 22 0.900294 1 Cl s
27 0.768155 1 Cl d -1 66 -0.680908 3 H s
28 0.581968 1 Cl d 0 65 -0.515585 3 H s
32 -0.509937 1 Cl d -1 64 0.472373 3 H s
Vector 86 Occ=0.000000D+00 E= 2.502700D+00
MO Center= -9.4D-01, 2.1D-01, 3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.167593 2 C s 64 0.991661 3 H s
94 -0.980410 4 S s 28 -0.782346 1 Cl d 0
109 -0.660701 5 H s 33 0.535061 1 Cl d 0
45 -0.502654 2 C s 88 -0.443670 4 S px
90 -0.443129 4 S pz 105 -0.423964 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.576590D+00
MO Center= -8.2D-01, 1.4D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.535233 1 Cl s 45 1.204067 2 C s
78 -1.173465 4 S s 49 -0.996326 2 C s
16 -0.974625 1 Cl px 50 0.768396 2 C px
13 0.743784 1 Cl px 52 0.673765 2 C pz
94 0.640279 4 S s 66 -0.622175 3 H s
Vector 88 Occ=0.000000D+00 E= 2.599336D+00
MO Center= -1.2D+00, 3.5D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.945922 1 Cl d -2 31 -0.799609 1 Cl d -2
30 0.519240 1 Cl d 2 35 -0.445490 1 Cl d 2
47 0.430719 2 C py 64 -0.423415 3 H s
45 0.419792 2 C s 78 -0.421113 4 S s
110 0.291576 5 H s 20 -0.266605 1 Cl py
Vector 89 Occ=0.000000D+00 E= 2.640288D+00
MO Center= -5.4D-01, 1.2D-01, 4.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.764089 2 C s 109 -1.753785 5 H s
64 -1.450928 3 H s 90 -1.420638 4 S pz
49 -1.132954 2 C s 46 0.955311 2 C px
78 -0.930756 4 S s 48 -0.760123 2 C pz
29 0.700845 1 Cl d 1 108 0.673199 5 H s
Vector 90 Occ=0.000000D+00 E= 2.729577D+00
MO Center= 2.6D-01, 5.4D-02, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.316171 5 H s 78 -2.396544 4 S s
49 -1.791023 2 C s 94 1.718008 4 S s
108 -1.446759 5 H s 88 1.206285 4 S px
110 -1.043834 5 H s 46 0.917471 2 C px
89 -0.882823 4 S py 48 -0.788333 2 C pz
Vector 91 Occ=0.000000D+00 E= 2.853809D+00
MO Center= -4.1D-01, 7.7D-02, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.751820 2 C s 6 -2.178353 1 Cl s
78 -2.068383 4 S s 48 -1.884957 2 C pz
16 -1.482047 1 Cl px 46 -1.362676 2 C px
64 1.088832 3 H s 88 1.033914 4 S px
13 0.933566 1 Cl px 90 -0.784617 4 S pz
Vector 92 Occ=0.000000D+00 E= 2.878015D+00
MO Center= 2.9D-01, -1.5D-01, 6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.492080 2 C py 39 -1.202992 2 C py
45 0.809541 2 C s 47 -0.778449 2 C py
78 -0.660000 4 S s 42 0.550952 2 C px
109 0.515049 5 H s 51 0.494237 2 C py
38 -0.439242 2 C px 46 -0.365993 2 C px
Vector 93 Occ=0.000000D+00 E= 2.962605D+00
MO Center= 2.8D-01, -1.0D-01, 1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.093692 2 C s 64 -4.491453 3 H s
49 -3.499604 2 C s 72 1.509282 3 H pz
63 1.325499 3 H s 94 1.271827 4 S s
90 -1.247255 4 S pz 6 -1.134194 1 Cl s
48 1.075171 2 C pz 66 0.996630 3 H s
Vector 94 Occ=0.000000D+00 E= 3.280328D+00
MO Center= 2.0D-01, -1.3D-01, 5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.028643 1 Cl s 16 1.622866 1 Cl px
42 1.456967 2 C px 44 -1.431575 2 C pz
45 -1.222748 2 C s 90 -1.214585 4 S pz
38 -0.940617 2 C px 46 0.907220 2 C px
78 -0.840253 4 S s 40 0.806264 2 C pz
Vector 95 Occ=0.000000D+00 E= 3.388900D+00
MO Center= 3.5D-01, -1.6D-01, 7.8D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.816987 2 C d -1 64 0.675987 3 H s
59 -0.569412 2 C d -1 42 -0.459447 2 C px
68 0.451340 3 H py 22 0.448526 1 Cl s
47 0.389714 2 C py 52 0.384385 2 C pz
94 0.352299 4 S s 53 0.344760 2 C d -2
Vector 96 Occ=0.000000D+00 E= 3.411873D+00
MO Center= 4.5D-01, -1.5D-01, 8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.996771 3 H s 52 1.026652 2 C pz
65 -1.008779 3 H s 45 -0.943903 2 C s
94 0.848823 4 S s 66 -0.802250 3 H s
61 0.673451 2 C d 1 60 -0.653701 2 C d 0
55 0.595133 2 C d 0 22 0.585266 1 Cl s
Vector 97 Occ=0.000000D+00 E= 3.492907D+00
MO Center= 3.2D-01, -1.5D-01, 7.0D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.823734 2 C d -2 57 0.596749 2 C d 2
58 -0.543113 2 C d -2 54 -0.486523 2 C d -1
62 -0.368201 2 C d 2 59 0.310496 2 C d -1
56 0.241263 2 C d 1 20 -0.174830 1 Cl py
104 0.164909 4 S d -1 61 -0.153286 2 C d 1
Vector 98 Occ=0.000000D+00 E= 3.557605D+00
MO Center= 2.4D-01, -1.1D-01, 5.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.681092 3 H s 44 2.550692 2 C pz
42 1.571477 2 C px 72 1.242045 3 H pz
40 -1.148244 2 C pz 6 1.083261 1 Cl s
60 0.986924 2 C d 0 45 0.969626 2 C s
16 0.939669 1 Cl px 61 -0.917556 2 C d 1
Vector 99 Occ=0.000000D+00 E= 3.613833D+00
MO Center= 2.6D-01, -1.2D-01, 7.3D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.263661 2 C s 61 0.725157 2 C d 1
57 -0.691519 2 C d 2 56 -0.627761 2 C d 1
65 -0.609668 3 H s 53 0.562415 2 C d -2
16 0.499916 1 Cl px 42 0.421910 2 C px
94 -0.422887 4 S s 6 0.408509 1 Cl s
Vector 100 Occ=0.000000D+00 E= 3.714259D+00
MO Center= 3.4D-01, -1.4D-01, 8.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.279943 4 S s 46 -1.055664 2 C px
60 -0.960657 2 C d 0 61 -0.867247 2 C d 1
94 -0.869600 4 S s 48 0.773671 2 C pz
55 0.730571 2 C d 0 6 -0.637578 1 Cl s
56 0.601274 2 C d 1 45 -0.512432 2 C s
Vector 101 Occ=0.000000D+00 E= 3.855652D+00
MO Center= 2.9D-01, 1.7D-01, -1.6D+00, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.015318 5 H py 49 0.916761 2 C s
22 -0.862658 1 Cl s 94 -0.731501 4 S s
116 -0.691769 5 H py 112 0.688101 5 H px
52 -0.573428 2 C pz 115 -0.453958 5 H px
65 0.370174 3 H s 50 -0.363410 2 C px
Vector 102 Occ=0.000000D+00 E= 3.952959D+00
MO Center= 2.9D-01, 1.6D-01, -1.6D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.056207 4 S s 112 0.939852 5 H px
115 -0.801471 5 H px 114 -0.647684 5 H pz
49 0.589978 2 C s 113 -0.500534 5 H py
116 0.465582 5 H py 88 -0.425445 4 S px
94 -0.417736 4 S s 48 0.402167 2 C pz
Vector 103 Occ=0.000000D+00 E= 4.065361D+00
MO Center= 4.3D-01, 3.6D-02, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.971059 5 H s 78 -0.902393 4 S s
49 0.895034 2 C s 117 0.859107 5 H pz
114 -0.833695 5 H pz 22 -0.575425 1 Cl s
116 -0.577714 5 H py 115 0.549754 5 H px
68 -0.544807 3 H py 113 0.511511 5 H py
Vector 104 Occ=0.000000D+00 E= 4.105879D+00
MO Center= 5.9D-01, -1.0D-01, 6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.983286 3 H py 71 -0.839283 3 H py
117 0.639565 5 H pz 110 0.629835 5 H s
114 -0.596246 5 H pz 78 -0.577810 4 S s
49 0.565828 2 C s 54 -0.441720 2 C d -1
59 0.433080 2 C d -1 22 -0.415190 1 Cl s
Vector 105 Occ=0.000000D+00 E= 4.193405D+00
MO Center= 6.6D-01, -1.8D-01, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -0.994075 3 H px 67 0.941766 3 H px
46 0.928716 2 C px 78 -0.840384 4 S s
22 0.556200 1 Cl s 69 -0.541601 3 H pz
6 0.516628 1 Cl s 72 0.503606 3 H pz
60 -0.468150 2 C d 0 55 0.430435 2 C d 0
Vector 106 Occ=0.000000D+00 E= 4.915178D+00
MO Center= 6.3D-01, -2.0D-01, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.713652 2 C s 65 -1.474923 3 H s
69 -1.147665 3 H pz 72 0.662569 3 H pz
44 -0.626126 2 C pz 22 0.609416 1 Cl s
52 0.594885 2 C pz 56 0.580907 2 C d 1
67 -0.583782 3 H px 55 -0.577935 2 C d 0
Vector 107 Occ=0.000000D+00 E= 7.961204D+00
MO Center= 1.1D+00, -5.3D-01, -9.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.011583 4 S s 75 -2.551903 4 S s
77 -1.879490 4 S s 78 0.985886 4 S s
94 -0.752778 4 S s 111 0.541106 5 H s
74 0.452923 4 S s 109 0.447003 5 H s
88 0.353609 4 S px 95 0.321481 4 S px
Vector 108 Occ=0.000000D+00 E= 9.804578D+00
MO Center= -1.4D+00, 3.7D-01, 4.9D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.195589 1 Cl s 3 -2.675037 1 Cl s
5 -2.083689 1 Cl s 22 -1.834083 1 Cl s
6 1.810972 1 Cl s 49 1.424723 2 C s
45 -0.865511 2 C s 23 -0.707898 1 Cl px
50 -0.618908 2 C px 19 0.498453 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.726489D+01
MO Center= 1.2D+00, -5.4D-01, -9.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.182152 4 S py 80 -1.039436 4 S py
86 -0.818939 4 S py 82 0.699469 4 S px
79 -0.615026 4 S px 89 0.515576 4 S py
85 -0.484524 4 S px 88 0.297045 4 S px
92 -0.293081 4 S py 91 -0.178165 4 S px
Vector 110 Occ=0.000000D+00 E= 1.739615D+01
MO Center= 1.2D+00, -5.5D-01, -9.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.964026 4 S px 79 -0.839375 4 S px
84 0.775727 4 S pz 85 -0.714881 4 S px
81 -0.675152 4 S pz 88 0.647744 4 S px
83 -0.641119 4 S py 87 -0.578554 4 S pz
80 0.558158 4 S py 90 0.531596 4 S pz
Vector 111 Occ=0.000000D+00 E= 1.752779D+01
MO Center= 1.2D+00, -5.4D-01, -9.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.166915 4 S pz 94 -1.079728 4 S s
81 -1.005331 4 S pz 45 -0.934866 2 C s
87 -0.929699 4 S pz 90 0.917862 4 S pz
78 0.863091 4 S s 49 0.855266 2 C s
82 -0.723557 4 S px 79 0.623678 4 S px
Vector 112 Occ=0.000000D+00 E= 2.359913D+01
MO Center= 3.1D-01, -1.4D-01, 6.9D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.202380 2 C s 36 2.026853 2 C s
64 -0.704064 3 H s 41 0.676667 2 C s
49 0.375822 2 C s 48 0.362125 2 C pz
94 -0.358984 4 S s 44 0.282861 2 C pz
72 0.264128 3 H pz 52 -0.230889 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.583281D+01
MO Center= -1.4D+00, 3.6D-01, 4.9D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.290427 1 Cl py 8 3.258678 1 Cl py
14 -2.314899 1 Cl py 17 1.208892 1 Cl py
10 1.008734 1 Cl px 7 0.999038 1 Cl px
13 -0.710382 1 Cl px 20 -0.582716 1 Cl py
16 0.374160 1 Cl px 24 0.299746 1 Cl py
Vector 114 Occ=0.000000D+00 E= 2.598793D+01
MO Center= -1.4D+00, 3.6D-01, 5.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.454770 1 Cl pz 9 3.426468 1 Cl pz
15 -2.460683 1 Cl pz 18 1.338384 1 Cl pz
21 -0.662988 1 Cl pz 25 0.378968 1 Cl pz
111 0.274197 5 H s 22 0.249549 1 Cl s
49 -0.245768 2 C s 66 -0.241055 3 H s
Vector 115 Occ=0.000000D+00 E= 2.688688D+01
MO Center= -1.4D+00, 3.6D-01, 5.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.378210 1 Cl px 10 3.377163 1 Cl px
13 -2.591438 1 Cl px 16 1.798692 1 Cl px
6 1.152196 1 Cl s 45 -1.154819 2 C s
8 -1.037032 1 Cl py 11 -1.036721 1 Cl py
49 0.844585 2 C s 14 0.795306 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.884710D+02
MO Center= 1.2D+00, -5.4D-01, -9.0D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880782 4 S s 73 -1.538516 4 S s
75 -1.365323 4 S s 76 0.910002 4 S s
77 -0.407681 4 S s 78 0.219323 4 S s
94 -0.175734 4 S s 111 0.118026 5 H s
109 0.087933 5 H s 95 0.072094 4 S px
Vector 117 Occ=0.000000D+00 E= 2.151011D+02
MO Center= -1.4D+00, 3.6D-01, 4.9D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918847 1 Cl s 1 -1.542337 1 Cl s
3 -1.457525 1 Cl s 4 0.997607 1 Cl s
5 -0.471861 1 Cl s 22 -0.422546 1 Cl s
6 0.406199 1 Cl s 49 0.324121 2 C s
45 -0.188616 2 C s 23 -0.161356 1 Cl px
center of mass
--------------
x = -0.15261017 y = -0.15044749 z = -0.08050578
moments of inertia (a.u.)
------------------
212.043002977167 139.751714169630 194.397282712200
139.751714169630 562.846528495799 -70.912370005186
194.397282712200 -70.912370005186 450.216407390044
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.312302 1.767271 1.767271 -3.846844
1 0 1 0 0.317711 3.409047 3.409047 -6.500383
1 0 0 1 -0.130901 1.810995 1.810995 -3.752891
2 2 0 0 -34.004784 -116.606095 -116.606095 199.207407
2 1 1 0 0.458887 34.399146 34.399146 -68.339406
2 1 0 1 2.932823 48.543710 48.543710 -94.154597
2 0 2 0 -32.709314 -29.202846 -29.202846 25.696379
2 0 1 1 -0.640733 -17.574615 -17.574615 34.508496
2 0 0 2 -30.707730 -60.708751 -60.708751 90.709773
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.624807 0.688386 0.930082 -0.003499 0.005974 -0.006067
2 C 0.582615 -0.270970 1.292574 -0.007540 0.003186 0.027115
3 H 1.500650 -0.435848 3.099889 0.001016 -0.004654 -0.002689
4 S 2.200398 -1.028172 -1.704990 0.012313 0.005656 -0.025080
5 H 0.572176 0.309467 -3.139781 -0.002291 -0.010162 0.006722
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.69 |
----------------------------------------
| WALL | 0.00 | 4.69 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -897.26793305 -2.4D-03 0.02139 0.00839 0.09184 0.20045 227.3
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 1.78195 0.00569
2 Stretch 2 3 1.07624 -0.00155
3 Stretch 2 4 1.84652 0.02139
4 Stretch 4 5 1.34904 -0.00765
5 Bend 1 2 3 123.27790 0.00430
6 Bend 1 2 4 114.26455 -0.00475
7 Bend 2 4 5 94.21553 -0.00550
8 Bend 3 2 4 122.44662 0.00053
9 Torsion 1 2 4 5 21.03060 -0.00830
10 Torsion 3 2 4 5 -160.13585 -0.00362
Taking step in negative mode 1 eval=-9.8D-01 grad= 2.6D-02 step=-2.6D-02
Restricting large step in mode 2 eval= 7.9D-05 step= 4.0D+01 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 227.4
Time prior to 1st pass: 227.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2678412271 -1.02D+03 3.39D-03 7.45D-03 228.2
d= 0,ls=0.0,diis 2 -897.2695341394 -1.69D-03 2.33D-03 6.66D-04 229.0
d= 0,ls=0.0,diis 3 -897.2694138719 1.20D-04 2.70D-03 1.48D-03 229.7
d= 0,ls=0.0,diis 4 -897.2695968606 -1.83D-04 9.28D-04 2.85D-04 230.5
d= 0,ls=0.0,diis 5 -897.2696390398 -4.22D-05 1.26D-04 5.14D-06 231.2
d= 0,ls=0.0,diis 6 -897.2696397146 -6.75D-07 1.28D-05 4.49D-07 231.9
d= 0,ls=0.0,diis 7 -897.2696397770 -6.25D-08 6.92D-06 3.55D-08 232.7
Total DFT energy = -897.269639777044
One electron energy = -1498.182342044097
Coulomb energy = 534.150252692637
Exchange-Corr. energy = -59.795697016637
Nuclear repulsion energy = 126.558146591053
Numeric. integr. density = 42.000003564480
Total iterative time = 5.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.005032D+02
MO Center= -1.4D+00, 3.4D-01, 4.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653732 1 Cl s 1 0.411804 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785571D+01
MO Center= 1.1D+00, -5.9D-01, -9.1D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654013 4 S s 73 0.411092 4 S s
Vector 3 Occ=2.000000D+00 E=-9.705168D+00
MO Center= 3.1D-01, -1.5D-01, 6.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563498 2 C s 37 0.462479 2 C s
Vector 4 Occ=2.000000D+00 E=-8.994006D+00
MO Center= -1.4D+00, 3.4D-01, 4.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610216 1 Cl s 3 0.496250 1 Cl s
2 -0.326382 1 Cl s 1 -0.121771 1 Cl s
5 0.062622 1 Cl s 6 -0.030066 1 Cl s
22 0.029570 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.488026D+00
MO Center= 1.1D+00, -5.9D-01, -9.1D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592883 4 S s 75 0.515777 4 S s
74 -0.319554 4 S s 73 -0.119595 4 S s
77 0.057561 4 S s
Vector 6 Occ=2.000000D+00 E=-6.820155D+00
MO Center= -1.4D+00, 3.4D-01, 4.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.159571 1 Cl px 8 -0.376083 1 Cl py
10 0.312828 1 Cl px 9 0.176787 1 Cl pz
11 -0.101459 1 Cl py 13 0.051404 1 Cl px
12 0.047690 1 Cl pz
Vector 7 Occ=2.000000D+00 E=-6.810605D+00
MO Center= -1.4D+00, 3.4D-01, 4.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.216282 1 Cl pz 12 0.328041 1 Cl pz
7 -0.194454 1 Cl px 15 0.053517 1 Cl pz
10 -0.052448 1 Cl px 8 -0.027815 1 Cl py
Vector 8 Occ=2.000000D+00 E=-6.809598D+00
MO Center= -1.4D+00, 3.4D-01, 4.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.172925 1 Cl py 7 0.367369 1 Cl px
11 0.316337 1 Cl py 10 0.099080 1 Cl px
9 0.085548 1 Cl pz 14 0.051535 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.510690D+00
MO Center= 1.1D+00, -5.9D-01, -9.1D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.654852 4 S pz 81 0.349953 4 S pz
83 -0.247687 4 S py 80 -0.132338 4 S py
82 0.096079 4 S px 87 0.057579 4 S pz
79 0.051338 4 S px
Vector 10 Occ=2.000000D+00 E=-5.506843D+00
MO Center= 1.1D+00, -5.9D-01, -9.1D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.540533 4 S px 83 -0.393817 4 S py
79 0.288955 4 S px 84 -0.228244 4 S pz
80 -0.210518 4 S py 81 -0.122031 4 S pz
85 0.047401 4 S px 86 -0.034436 4 S py
Vector 11 Occ=2.000000D+00 E=-5.499668D+00
MO Center= 1.1D+00, -5.9D-01, -9.1D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.532161 4 S py 82 0.445084 4 S px
80 0.284540 4 S py 79 0.237992 4 S px
84 0.135920 4 S pz 81 0.072689 4 S pz
86 0.045349 4 S py 85 0.038052 4 S px
Vector 12 Occ=2.000000D+00 E=-5.825918D-01
MO Center= -9.1D-01, 2.0D-01, 4.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.536730 1 Cl s 6 0.506024 1 Cl s
4 -0.356730 1 Cl s 3 -0.193530 1 Cl s
41 0.190595 2 C s 77 0.126136 4 S s
22 -0.117188 1 Cl s 2 0.095436 1 Cl s
78 0.087430 4 S s 49 0.076291 2 C s
Vector 13 Occ=2.000000D+00 E=-4.804227D-01
MO Center= 6.2D-01, -3.1D-01, -6.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.562384 4 S s 78 0.357426 4 S s
76 -0.313829 4 S s 5 -0.226986 1 Cl s
6 -0.217147 1 Cl s 75 -0.186466 4 S s
4 0.147092 1 Cl s 41 0.129421 2 C s
109 0.105143 5 H s 45 0.088443 2 C s
Vector 14 Occ=2.000000D+00 E=-3.326831D-01
MO Center= 1.7D-01, -9.4D-02, 4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.377501 2 C s 45 0.266910 2 C s
6 -0.224101 1 Cl s 77 -0.214877 4 S s
5 -0.196291 1 Cl s 64 0.162691 3 H s
78 -0.159008 4 S s 16 0.147043 1 Cl px
37 -0.139197 2 C s 90 0.129030 4 S pz
Vector 15 Occ=2.000000D+00 E=-2.061980D-01
MO Center= -2.2D-01, -2.4D-02, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.334412 1 Cl px 7 -0.214820 1 Cl px
42 -0.173607 2 C px 19 0.158732 1 Cl px
13 0.156194 1 Cl px 78 -0.153379 4 S s
6 -0.148748 1 Cl s 88 -0.148754 4 S px
77 -0.139611 4 S s 64 -0.133240 3 H s
Vector 16 Occ=2.000000D+00 E=-1.772638D-01
MO Center= 4.9D-01, -2.0D-01, -6.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.317628 4 S pz 44 -0.210367 2 C pz
64 -0.174475 3 H s 109 -0.170156 5 H s
87 0.163321 4 S pz 40 -0.148203 2 C pz
18 -0.141420 1 Cl pz 84 -0.116940 4 S pz
63 -0.115475 3 H s 108 -0.110148 5 H s
Vector 17 Occ=2.000000D+00 E=-1.409273D-01
MO Center= 2.1D-01, -2.3D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.266472 4 S s 18 0.257569 1 Cl pz
88 0.218868 4 S px 77 0.209461 4 S s
89 -0.206209 4 S py 16 0.166217 1 Cl px
9 -0.161191 1 Cl pz 21 0.154622 1 Cl pz
42 -0.138826 2 C px 109 -0.138518 5 H s
Vector 18 Occ=2.000000D+00 E=-1.123363D-01
MO Center= -9.2D-01, 1.8D-01, 3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.452804 1 Cl py 8 -0.280974 1 Cl py
20 0.275707 1 Cl py 14 0.207593 1 Cl py
16 0.183602 1 Cl px 88 0.127272 4 S px
43 0.124537 2 C py 7 -0.114832 1 Cl px
19 0.107956 1 Cl px 47 0.088838 2 C py
Vector 19 Occ=2.000000D+00 E=-7.634689D-02
MO Center= -6.3D-01, 4.5D-02, 1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.462020 1 Cl pz 21 0.327215 1 Cl pz
9 -0.287373 1 Cl pz 15 0.216384 1 Cl pz
89 0.175711 4 S py 90 0.153340 4 S pz
88 -0.151294 4 S px 16 -0.109305 1 Cl px
44 -0.102532 2 C pz 22 -0.100234 1 Cl s
Vector 20 Occ=2.000000D+00 E=-4.184961D-02
MO Center= 7.3D-01, -3.9D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.368842 4 S py 88 0.345786 4 S px
17 -0.217480 1 Cl py 91 0.206858 4 S px
92 0.206846 4 S py 86 0.177186 4 S py
85 0.169820 4 S px 20 -0.155471 1 Cl py
8 0.134441 1 Cl py 83 -0.124337 4 S py
Vector 21 Occ=2.000000D+00 E= 8.710639D-02
MO Center= 2.8D-01, -1.8D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.501323 4 S s 111 -0.491432 5 H s
51 0.470184 2 C py 47 0.384492 2 C py
43 0.320382 2 C py 95 -0.219433 4 S px
39 0.213921 2 C py 24 -0.183729 1 Cl py
66 -0.167341 3 H s 17 -0.160382 1 Cl py
Vector 22 Occ=0.000000D+00 E= 1.146924D-01
MO Center= 7.1D-01, 8.3D-02, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.962288 4 S s 111 -3.014754 5 H s
66 -2.343848 3 H s 52 1.652400 2 C pz
22 1.464103 1 Cl s 95 -1.269531 4 S px
49 -1.179436 2 C s 96 0.984320 4 S py
50 0.686507 2 C px 23 0.568821 1 Cl px
Vector 23 Occ=0.000000D+00 E= 1.218910D-01
MO Center= 9.3D-01, -1.9D-01, 6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.511641 2 C s 66 -3.384494 3 H s
94 -1.582128 4 S s 111 1.419176 5 H s
52 0.817349 2 C pz 22 -0.566886 1 Cl s
50 0.495109 2 C px 97 -0.482459 4 S pz
23 -0.476711 1 Cl px 95 0.469245 4 S px
Vector 24 Occ=0.000000D+00 E= 1.382972D-01
MO Center= -7.6D-01, 2.2D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.334472 1 Cl s 66 -3.044983 3 H s
49 -2.596578 2 C s 52 1.992418 2 C pz
50 1.913452 2 C px 23 1.590519 1 Cl px
111 1.329381 5 H s 94 0.770581 4 S s
97 0.612306 4 S pz 24 -0.554938 1 Cl py
Vector 25 Occ=0.000000D+00 E= 1.472306D-01
MO Center= 3.3D-01, -1.9D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.208203 4 S s 22 -1.961324 1 Cl s
97 1.759756 4 S pz 66 -1.665364 3 H s
52 1.424530 2 C pz 23 -1.304139 1 Cl px
95 -1.252582 4 S px 50 -1.068413 2 C px
111 0.817203 5 H s 51 0.531043 2 C py
Vector 26 Occ=0.000000D+00 E= 1.717557D-01
MO Center= 1.0D+00, -9.8D-01, -9.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.800271 4 S py 66 1.208115 3 H s
92 -0.945029 4 S py 94 -0.915401 4 S s
52 -0.731690 2 C pz 49 -0.598171 2 C s
97 -0.528270 4 S pz 51 -0.461165 2 C py
23 0.421800 1 Cl px 25 0.310227 1 Cl pz
Vector 27 Occ=0.000000D+00 E= 1.776901D-01
MO Center= 1.5D+00, -7.3D-01, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.918354 4 S pz 94 1.760797 4 S s
95 1.602165 4 S px 66 -1.533979 3 H s
50 -1.177095 2 C px 22 -0.886366 1 Cl s
91 -0.803746 4 S px 52 0.661609 2 C pz
25 -0.547310 1 Cl pz 23 -0.521116 1 Cl px
Vector 28 Occ=0.000000D+00 E= 2.049082D-01
MO Center= 1.6D-01, -2.0D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.380742 4 S s 111 -2.254701 5 H s
66 -1.298418 3 H s 97 -1.295047 4 S pz
49 1.185500 2 C s 93 1.174203 4 S pz
45 -1.017051 2 C s 50 -0.971754 2 C px
52 0.930298 2 C pz 23 -0.700918 1 Cl px
Vector 29 Occ=0.000000D+00 E= 2.077431D-01
MO Center= -9.9D-01, 3.9D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.561039 4 S s 49 -1.851558 2 C s
24 -1.564605 1 Cl py 52 1.317765 2 C pz
96 1.143011 4 S py 66 -0.825724 3 H s
97 0.760298 4 S pz 20 0.693622 1 Cl py
22 0.505718 1 Cl s 110 -0.412112 5 H s
Vector 30 Occ=0.000000D+00 E= 2.190204D-01
MO Center= -2.8D-02, -1.4D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.269162 4 S s 97 2.989549 4 S pz
22 -2.802888 1 Cl s 50 -2.638803 2 C px
49 -2.313632 2 C s 52 1.443616 2 C pz
111 1.386238 5 H s 66 -1.293112 3 H s
110 -1.298764 5 H s 51 1.095397 2 C py
Vector 31 Occ=0.000000D+00 E= 2.215014D-01
MO Center= -4.7D-01, -2.8D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.146995 4 S s 52 2.931135 2 C pz
111 -2.929941 5 H s 25 -2.022092 1 Cl pz
49 -1.751906 2 C s 51 1.400441 2 C py
66 -1.089257 3 H s 93 0.885726 4 S pz
95 -0.791256 4 S px 97 -0.715925 4 S pz
Vector 32 Occ=0.000000D+00 E= 2.265831D-01
MO Center= 6.6D-01, -1.1D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.999866 4 S s 49 -3.462359 2 C s
22 2.644359 1 Cl s 111 -2.203835 5 H s
50 2.041161 2 C px 95 -2.049293 4 S px
78 -1.023341 4 S s 66 -1.014330 3 H s
97 0.818668 4 S pz 96 0.727080 4 S py
Vector 33 Occ=0.000000D+00 E= 2.361059D-01
MO Center= -1.9D-02, 1.7D-01, -3.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.391812 4 S s 49 3.205075 2 C s
111 2.969380 5 H s 66 -1.813068 3 H s
110 -1.631824 5 H s 95 1.223845 4 S px
45 -1.141912 2 C s 78 1.100494 4 S s
91 -1.005129 4 S px 96 -0.917144 4 S py
Vector 34 Occ=0.000000D+00 E= 2.470851D-01
MO Center= -1.8D-01, -1.1D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.076304 4 S s 111 -4.946709 5 H s
52 2.476854 2 C pz 96 2.285104 4 S py
25 -1.836523 1 Cl pz 51 -1.471744 2 C py
24 1.428314 1 Cl py 66 -1.395687 3 H s
95 -1.198571 4 S px 50 -1.188952 2 C px
Vector 35 Occ=0.000000D+00 E= 2.563562D-01
MO Center= 3.2D-01, -2.5D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 10.466238 4 S s 49 -8.494028 2 C s
22 5.242089 1 Cl s 52 4.981842 2 C pz
66 -4.112990 3 H s 50 3.040472 2 C px
95 -2.678058 4 S px 111 -1.960227 5 H s
96 1.701689 4 S py 51 -1.279221 2 C py
Vector 36 Occ=0.000000D+00 E= 2.693184D-01
MO Center= 4.2D-01, -1.7D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.612542 4 S s 52 8.277881 2 C pz
66 -7.529435 3 H s 49 -6.896518 2 C s
22 5.512621 1 Cl s 97 3.117554 4 S pz
50 1.907245 2 C px 23 1.555434 1 Cl px
95 -1.267813 4 S px 25 -0.936605 1 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.781863D-01
MO Center= 7.7D-01, -7.0D-02, 6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 20.658477 2 C s 94 -12.998051 4 S s
22 -5.104256 1 Cl s 97 -3.114106 4 S pz
66 -2.908595 3 H s 52 -2.548768 2 C pz
95 1.990851 4 S px 23 -1.696836 1 Cl px
111 1.511962 5 H s 96 -1.478140 4 S py
Vector 38 Occ=0.000000D+00 E= 3.108727D-01
MO Center= -7.3D-01, 1.6D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.537611 1 Cl s 94 -6.340176 4 S s
49 -5.673795 2 C s 50 5.515988 2 C px
23 4.127487 1 Cl px 52 -2.450215 2 C pz
97 -2.299235 4 S pz 51 -2.161205 2 C py
6 -1.386410 1 Cl s 66 1.219932 3 H s
Vector 39 Occ=0.000000D+00 E= 3.395621D-01
MO Center= 6.4D-01, -2.0D-01, 8.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.051815 2 C pz 65 -4.490900 3 H s
22 4.430345 1 Cl s 66 -3.871580 3 H s
94 3.377665 4 S s 50 2.827006 2 C px
45 1.671505 2 C s 48 1.526537 2 C pz
49 -1.241473 2 C s 91 -1.127550 4 S px
Vector 40 Occ=0.000000D+00 E= 4.394203D-01
MO Center= 1.5D+00, -8.0D-01, -8.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.622381 4 S s 49 -2.245535 2 C s
95 -2.098702 4 S px 91 1.889039 4 S px
96 1.821976 4 S py 92 -1.723872 4 S py
22 1.467487 1 Cl s 111 -1.172447 5 H s
52 1.006753 2 C pz 65 -0.863291 3 H s
Vector 41 Occ=0.000000D+00 E= 4.506873D-01
MO Center= 1.1D+00, -5.8D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.633459 4 S s 93 2.862552 4 S pz
49 -2.717498 2 C s 52 1.922512 2 C pz
91 -1.331054 4 S px 97 -1.218751 4 S pz
111 -1.209377 5 H s 45 -1.037977 2 C s
78 0.904246 4 S s 50 -0.809531 2 C px
Vector 42 Occ=0.000000D+00 E= 4.679449D-01
MO Center= 1.2D+00, -6.4D-01, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.053628 4 S py 91 1.618906 4 S px
95 -1.354662 4 S px 96 -1.288900 4 S py
22 0.920086 1 Cl s 49 -0.777190 2 C s
89 -0.729948 4 S py 50 0.695216 2 C px
88 -0.615209 4 S px 65 -0.525642 3 H s
Vector 43 Occ=0.000000D+00 E= 4.867410D-01
MO Center= 2.8D-03, -1.1D-01, -1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.738918 2 C s 65 -2.937112 3 H s
66 -2.512680 3 H s 52 2.135888 2 C pz
22 -1.449138 1 Cl s 23 -1.268314 1 Cl px
110 1.205430 5 H s 50 1.005937 2 C px
19 0.764877 1 Cl px 48 0.725251 2 C pz
Vector 44 Occ=0.000000D+00 E= 5.016976D-01
MO Center= 6.5D-01, -3.1D-01, -7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.548167 2 C s 94 -3.103342 4 S s
22 -2.771570 1 Cl s 52 -1.976486 2 C pz
111 1.540909 5 H s 93 -1.354626 4 S pz
110 -1.291109 5 H s 50 -1.271351 2 C px
66 0.782811 3 H s 23 -0.777286 1 Cl px
Vector 45 Occ=0.000000D+00 E= 5.276464D-01
MO Center= 4.0D-01, -1.8D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.069560 4 S s 22 2.960094 1 Cl s
49 -2.870548 2 C s 52 2.853496 2 C pz
66 -2.499118 3 H s 110 -2.485118 5 H s
50 1.872334 2 C px 91 -1.326282 4 S px
65 -1.163315 3 H s 93 -1.157119 4 S pz
Vector 46 Occ=0.000000D+00 E= 5.365310D-01
MO Center= 3.3D-01, -3.2D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.013007 2 C s 94 -2.428961 4 S s
110 2.204315 5 H s 97 -1.259922 4 S pz
22 -1.185758 1 Cl s 93 1.127933 4 S pz
92 -1.066313 4 S py 52 -0.743210 2 C pz
20 -0.702070 1 Cl py 111 -0.675115 5 H s
Vector 47 Occ=0.000000D+00 E= 5.506960D-01
MO Center= -1.1D+00, 2.4D-01, 7.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.881467 2 C pz 66 -2.634169 3 H s
65 -2.594355 3 H s 45 2.304149 2 C s
19 -2.007926 1 Cl px 49 1.746189 2 C s
94 1.277936 4 S s 23 1.098119 1 Cl px
93 -1.015573 4 S pz 25 -0.826041 1 Cl pz
Vector 48 Occ=0.000000D+00 E= 5.745270D-01
MO Center= -9.3D-01, 1.6D-01, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.170178 5 H s 21 1.031619 1 Cl pz
52 1.002991 2 C pz 25 -0.989168 1 Cl pz
19 0.906753 1 Cl px 48 -0.691613 2 C pz
24 -0.660375 1 Cl py 20 0.654720 1 Cl py
22 0.614498 1 Cl s 92 -0.612482 4 S py
Vector 49 Occ=0.000000D+00 E= 5.837946D-01
MO Center= -1.1D+00, 2.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.998830 4 S s 49 2.911369 2 C s
21 -1.396498 1 Cl pz 25 1.187669 1 Cl pz
22 -1.160070 1 Cl s 111 1.144068 5 H s
52 -1.105849 2 C pz 20 1.047139 1 Cl py
19 -0.933916 1 Cl px 46 -0.742404 2 C px
Vector 50 Occ=0.000000D+00 E= 6.134265D-01
MO Center= -1.0D+00, 1.5D-01, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.164755 2 C pz 94 3.163239 4 S s
66 -2.825444 3 H s 49 -2.787144 2 C s
22 2.406768 1 Cl s 21 -1.214572 1 Cl pz
50 1.201413 2 C px 97 1.017515 4 S pz
65 -0.844300 3 H s 20 -0.682116 1 Cl py
Vector 51 Occ=0.000000D+00 E= 6.212282D-01
MO Center= -6.4D-01, 1.4D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.439809 4 S s 49 -1.533857 2 C s
52 1.317973 2 C pz 66 -1.054626 3 H s
22 0.889892 1 Cl s 32 -0.664616 1 Cl d -1
65 -0.567353 3 H s 50 0.513923 2 C px
20 0.470662 1 Cl py 91 -0.464903 4 S px
Vector 52 Occ=0.000000D+00 E= 6.293153D-01
MO Center= -1.1D+00, 1.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.471007 1 Cl py 24 -1.004077 1 Cl py
19 0.928291 1 Cl px 17 -0.786366 1 Cl py
46 0.668989 2 C px 52 0.542296 2 C pz
65 -0.487816 3 H s 66 -0.485049 3 H s
94 0.450312 4 S s 78 -0.436044 4 S s
Vector 53 Occ=0.000000D+00 E= 6.510990D-01
MO Center= -3.8D-01, 8.3D-02, 4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.756614 1 Cl s 46 2.383382 2 C px
49 -1.928585 2 C s 52 1.773851 2 C pz
66 -1.639573 3 H s 19 1.551982 1 Cl px
93 -1.404933 4 S pz 65 -1.371824 3 H s
50 1.029975 2 C px 110 -0.907930 5 H s
Vector 54 Occ=0.000000D+00 E= 6.870657D-01
MO Center= 6.6D-01, -1.8D-01, 3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.265555 3 H s 94 -2.987161 4 S s
111 2.739816 5 H s 48 -1.774103 2 C pz
110 -1.693163 5 H s 93 -1.599736 4 S pz
97 1.291845 4 S pz 78 1.157902 4 S s
52 -1.102627 2 C pz 49 -0.784022 2 C s
Vector 55 Occ=0.000000D+00 E= 7.331867D-01
MO Center= 3.9D-01, -1.4D-01, 5.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.502946 3 H s 22 -2.497014 1 Cl s
48 -1.981548 2 C pz 78 -1.606510 4 S s
50 -1.458936 2 C px 94 1.436093 4 S s
45 -1.322537 2 C s 46 -0.928909 2 C px
97 0.819279 4 S pz 52 -0.720457 2 C pz
Vector 56 Occ=0.000000D+00 E= 7.481383D-01
MO Center= 3.9D-01, -1.8D-01, 8.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.574554 2 C py 51 -1.073277 2 C py
94 0.902232 4 S s 43 -0.766574 2 C py
96 0.753638 4 S py 24 0.596447 1 Cl py
111 -0.492417 5 H s 20 -0.460660 1 Cl py
92 -0.436501 4 S py 93 0.432967 4 S pz
Vector 57 Occ=0.000000D+00 E= 7.627302D-01
MO Center= 1.9D-01, -1.3D-01, 7.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.288118 4 S s 78 -2.643445 4 S s
111 -1.859532 5 H s 46 1.425056 2 C px
21 1.288685 1 Cl pz 48 -1.240025 2 C pz
45 -1.123600 2 C s 50 -1.056112 2 C px
77 0.948389 4 S s 110 0.945581 5 H s
Vector 58 Occ=0.000000D+00 E= 8.244832D-01
MO Center= 7.6D-01, -2.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.965741 2 C s 49 -3.228667 2 C s
64 -2.024002 3 H s 48 1.590298 2 C pz
97 1.508211 4 S pz 46 1.317439 2 C px
66 1.291267 3 H s 50 -1.246993 2 C px
22 -1.238880 1 Cl s 93 -1.061290 4 S pz
Vector 59 Occ=0.000000D+00 E= 8.562945D-01
MO Center= 6.8D-02, -3.8D-02, 3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.940839 2 C s 22 -2.649831 1 Cl s
48 -2.637344 2 C pz 45 -2.121734 2 C s
64 2.042874 3 H s 78 -1.648028 4 S s
66 -1.386997 3 H s 65 0.979712 3 H s
41 0.755297 2 C s 46 -0.722985 2 C px
Vector 60 Occ=0.000000D+00 E= 8.788519D-01
MO Center= 2.1D-02, -9.4D-02, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.898654 4 S s 45 2.914643 2 C s
22 -2.574264 1 Cl s 49 -2.074215 2 C s
78 -1.866103 4 S s 50 -1.587144 2 C px
46 1.238962 2 C px 97 1.186263 4 S pz
6 1.175446 1 Cl s 109 1.119696 5 H s
Vector 61 Occ=0.000000D+00 E= 9.249896D-01
MO Center= 4.7D-01, -2.6D-01, -5.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.095682 4 S s 77 -1.790991 4 S s
22 -1.765956 1 Cl s 49 1.530608 2 C s
52 1.439332 2 C pz 111 1.267515 5 H s
91 -1.055800 4 S px 66 -0.985818 3 H s
109 -0.806739 5 H s 48 -0.782119 2 C pz
Vector 62 Occ=0.000000D+00 E= 9.573953D-01
MO Center= 4.2D-01, -1.9D-01, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.859516 2 C s 45 1.806167 2 C s
94 1.774662 4 S s 52 1.060676 2 C pz
47 -0.996216 2 C py 78 -0.940902 4 S s
22 0.865175 1 Cl s 66 -0.628178 3 H s
97 0.627947 4 S pz 46 -0.578061 2 C px
Vector 63 Occ=0.000000D+00 E= 9.852461D-01
MO Center= 2.1D-01, -9.3D-02, 2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.933152 4 S s 49 3.699810 2 C s
48 2.295805 2 C pz 78 2.210279 4 S s
52 -2.053708 2 C pz 45 -1.992794 2 C s
22 -1.605488 1 Cl s 95 1.274333 4 S px
64 -1.076493 3 H s 46 1.016158 2 C px
Vector 64 Occ=0.000000D+00 E= 9.945595D-01
MO Center= 5.4D-01, -1.2D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.917912 4 S s 49 -2.445647 2 C s
45 2.115775 2 C s 78 -1.903066 4 S s
92 -1.139356 4 S py 47 1.132397 2 C py
52 1.105021 2 C pz 96 1.057463 4 S py
22 0.967464 1 Cl s 77 0.885304 4 S s
Vector 65 Occ=0.000000D+00 E= 1.021370D+00
MO Center= 3.1D-01, -2.4D-02, -7.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.580774 2 C s 22 3.371825 1 Cl s
78 1.728188 4 S s 23 0.992962 1 Cl px
45 -0.950101 2 C s 50 0.839903 2 C px
117 -0.836844 5 H pz 94 0.813090 4 S s
110 -0.800994 5 H s 91 -0.786794 4 S px
Vector 66 Occ=0.000000D+00 E= 1.110541D+00
MO Center= 2.0D-02, -2.1D-01, 6.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.204227 1 Cl s 49 -1.188616 2 C s
46 0.844330 2 C px 23 0.800195 1 Cl px
5 0.765883 1 Cl s 62 -0.719787 2 C d 2
50 0.686132 2 C px 58 -0.622055 2 C d -2
48 -0.570265 2 C pz 6 -0.529637 1 Cl s
Vector 67 Occ=0.000000D+00 E= 1.130443D+00
MO Center= 1.5D-01, 7.5D-02, 5.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.661712 1 Cl s 46 1.402582 2 C px
49 -1.359887 2 C s 78 -1.245258 4 S s
5 1.027165 1 Cl s 48 -0.923585 2 C pz
23 0.900965 1 Cl px 50 0.874947 2 C px
93 -0.685939 4 S pz 6 -0.676177 1 Cl s
Vector 68 Occ=0.000000D+00 E= 1.251840D+00
MO Center= 4.0D-01, -2.7D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.247359 4 S s 45 2.973662 2 C s
48 -1.830242 2 C pz 46 1.665915 2 C px
22 -1.145465 1 Cl s 93 -1.139393 4 S pz
94 1.079862 4 S s 6 1.022962 1 Cl s
64 -0.987104 3 H s 59 0.978272 2 C d -1
Vector 69 Occ=0.000000D+00 E= 1.286564D+00
MO Center= 3.4D-01, -5.4D-02, 3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.584821 4 S s 45 -1.895557 2 C s
49 1.493157 2 C s 94 -1.410341 4 S s
48 1.338550 2 C pz 46 -1.301670 2 C px
64 1.166278 3 H s 6 -1.106179 1 Cl s
71 -1.048494 3 H py 60 -1.024031 2 C d 0
Vector 70 Occ=0.000000D+00 E= 1.334346D+00
MO Center= 1.3D-01, -8.7D-02, 5.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.095436 2 C pz 65 -2.079833 3 H s
66 -1.906496 3 H s 49 1.880787 2 C s
64 1.803343 3 H s 6 1.689894 1 Cl s
94 1.390501 4 S s 61 1.266014 2 C d 1
78 -1.189650 4 S s 5 -1.117625 1 Cl s
Vector 71 Occ=0.000000D+00 E= 1.389573D+00
MO Center= -6.2D-01, 1.6D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.277545 1 Cl s 45 -5.162727 2 C s
22 -2.674618 1 Cl s 46 2.549519 2 C px
49 2.291034 2 C s 78 2.205432 4 S s
19 2.191758 1 Cl px 5 -2.055532 1 Cl s
23 -1.412277 1 Cl px 50 -1.158206 2 C px
Vector 72 Occ=0.000000D+00 E= 1.459473D+00
MO Center= 3.5D-01, 8.9D-02, -1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.683759 2 C s 110 -2.475133 5 H s
109 -2.152160 5 H s 49 -1.928238 2 C s
78 1.918202 4 S s 90 -1.752441 4 S pz
117 -1.558302 5 H pz 116 1.536528 5 H py
115 -1.517057 5 H px 6 -1.403721 1 Cl s
Vector 73 Occ=0.000000D+00 E= 1.497616D+00
MO Center= 3.7D-01, -1.5D-01, 8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.978060 4 S s 60 1.791913 2 C d 0
78 -1.664516 4 S s 46 1.569791 2 C px
90 -1.575380 4 S pz 61 1.517196 2 C d 1
6 1.279545 1 Cl s 52 1.244274 2 C pz
49 -1.208256 2 C s 70 1.120051 3 H px
Vector 74 Occ=0.000000D+00 E= 1.615030D+00
MO Center= 7.1D-01, -1.8D-01, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.524519 3 H s 45 4.469756 2 C s
65 -3.366450 3 H s 48 2.774627 2 C pz
72 2.747453 3 H pz 44 1.648268 2 C pz
41 1.623811 2 C s 70 1.417782 3 H px
61 -1.365424 2 C d 1 22 1.246586 1 Cl s
Vector 75 Occ=0.000000D+00 E= 1.819562D+00
MO Center= 1.1D+00, -6.0D-01, -9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.833909 4 S py 86 -1.547393 4 S py
92 -1.123174 4 S py 88 0.976077 4 S px
85 -0.909334 4 S px 91 -0.675577 4 S px
96 0.557714 4 S py 95 0.444785 4 S px
49 0.431923 2 C s 83 0.351074 4 S py
Vector 76 Occ=0.000000D+00 E= 1.928918D+00
MO Center= 1.2D+00, -6.8D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.436129 4 S px 109 1.839888 5 H s
89 -1.822129 4 S py 90 1.652296 4 S pz
78 -1.614419 4 S s 85 -1.346335 4 S px
94 1.042751 4 S s 64 -1.007647 3 H s
87 -0.941762 4 S pz 86 0.904380 4 S py
Vector 77 Occ=0.000000D+00 E= 2.033073D+00
MO Center= 1.0D+00, -5.6D-01, -8.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.678831 4 S s 45 2.731979 2 C s
90 -2.621117 4 S pz 49 -2.471366 2 C s
78 -2.419200 4 S s 52 1.576179 2 C pz
87 1.531226 4 S pz 88 1.396454 4 S px
48 -1.377353 2 C pz 111 -0.899882 5 H s
Vector 78 Occ=0.000000D+00 E= 2.305518D+00
MO Center= 9.2D-01, -5.1D-01, -7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.755648 4 S d 2 49 0.712304 2 C s
99 -0.610870 4 S d -1 17 0.572333 1 Cl py
107 0.574852 4 S d 2 14 -0.559412 1 Cl py
104 0.529517 4 S d -1 78 -0.435826 4 S s
109 0.436553 5 H s 22 -0.389123 1 Cl s
Vector 79 Occ=0.000000D+00 E= 2.324644D+00
MO Center= 1.0D+00, -5.8D-01, -8.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.035881 5 H s 78 -0.858469 4 S s
45 0.682773 2 C s 103 0.640397 4 S d -2
98 -0.608129 4 S d -2 22 0.589897 1 Cl s
106 0.576010 4 S d 1 101 -0.510646 4 S d 1
104 0.457535 4 S d -1 100 0.448905 4 S d 0
Vector 80 Occ=0.000000D+00 E= 2.355521D+00
MO Center= 8.2D-01, -4.9D-01, -7.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.687690 4 S d -1 17 0.604199 1 Cl py
14 -0.555949 1 Cl py 101 -0.541619 4 S d 1
102 -0.526145 4 S d 2 104 -0.526824 4 S d -1
65 -0.517596 3 H s 106 0.487044 4 S d 1
107 0.438997 4 S d 2 52 0.399983 2 C pz
Vector 81 Occ=0.000000D+00 E= 2.386523D+00
MO Center= -9.6D-01, 1.8D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.803850 1 Cl py 14 1.659540 1 Cl py
20 1.043305 1 Cl py 16 -0.694906 1 Cl px
8 -0.650310 1 Cl py 13 0.628651 1 Cl px
24 -0.520227 1 Cl py 109 0.494491 5 H s
19 0.397133 1 Cl px 49 0.365961 2 C s
Vector 82 Occ=0.000000D+00 E= 2.416222D+00
MO Center= -8.8D-01, 2.2D-01, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.896508 1 Cl pz 15 -1.715276 1 Cl pz
21 -1.259160 1 Cl pz 25 0.723700 1 Cl pz
49 -0.678708 2 C s 9 0.666843 1 Cl pz
22 0.652221 1 Cl s 48 0.562887 2 C pz
64 -0.562377 3 H s 111 0.499618 5 H s
Vector 83 Occ=0.000000D+00 E= 2.432471D+00
MO Center= 5.0D-03, -1.9D-01, -8.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.501673 3 H s 18 -0.912154 1 Cl pz
49 0.909772 2 C s 15 0.778989 1 Cl pz
16 -0.738910 1 Cl px 45 -0.693672 2 C s
65 -0.688512 3 H s 103 -0.635980 4 S d -2
13 0.585335 1 Cl px 105 -0.583056 4 S d 0
Vector 84 Occ=0.000000D+00 E= 2.480177D+00
MO Center= -7.9D-02, -1.2D-01, -2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.289954 5 H s 90 1.202505 4 S pz
16 -1.121881 1 Cl px 46 -0.962078 2 C px
13 0.891969 1 Cl px 45 -0.831832 2 C s
106 0.717106 4 S d 1 49 -0.706285 2 C s
52 -0.706129 2 C pz 105 0.698508 4 S d 0
Vector 85 Occ=0.000000D+00 E= 2.493442D+00
MO Center= -1.2D+00, 2.8D-01, 3.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.649310 4 S s 49 -1.437628 2 C s
22 1.077484 1 Cl s 52 0.962942 2 C pz
16 -0.734172 1 Cl px 27 0.720457 1 Cl d -1
28 0.651388 1 Cl d 0 13 0.573628 1 Cl px
66 -0.570731 3 H s 32 -0.481585 1 Cl d -1
Vector 86 Occ=0.000000D+00 E= 2.503087D+00
MO Center= -1.0D+00, 2.2D-01, 3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.874338 3 H s 49 0.792947 2 C s
28 -0.719683 1 Cl d 0 94 -0.683815 4 S s
45 -0.570564 2 C s 27 0.565890 1 Cl d -1
33 0.494277 1 Cl d 0 110 -0.467798 5 H s
78 0.462243 4 S s 109 -0.427299 5 H s
Vector 87 Occ=0.000000D+00 E= 2.584868D+00
MO Center= -7.8D-01, 8.5D-02, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.447242 1 Cl s 78 -1.246352 4 S s
45 1.209237 2 C s 49 -0.915447 2 C s
16 -0.869337 1 Cl px 50 0.724025 2 C px
13 0.653905 1 Cl px 52 0.628593 2 C pz
66 -0.606637 3 H s 90 -0.598923 4 S pz
Vector 88 Occ=0.000000D+00 E= 2.601679D+00
MO Center= -1.2D+00, 3.3D-01, 3.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.962892 1 Cl d -2 31 -0.812797 1 Cl d -2
45 0.712154 2 C s 78 -0.677779 4 S s
64 -0.506060 3 H s 30 0.434515 1 Cl d 2
47 0.410464 2 C py 35 -0.383353 1 Cl d 2
110 0.383661 5 H s 103 0.321391 4 S d -2
Vector 89 Occ=0.000000D+00 E= 2.636045D+00
MO Center= -5.4D-01, 9.6D-02, 5.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.802480 2 C s 109 -1.713419 5 H s
64 -1.466670 3 H s 90 -1.402940 4 S pz
49 -1.223595 2 C s 78 -0.913175 4 S s
46 0.907604 2 C px 48 -0.775020 2 C pz
29 0.695247 1 Cl d 1 22 0.644896 1 Cl s
Vector 90 Occ=0.000000D+00 E= 2.735052D+00
MO Center= 2.4D-01, 8.3D-02, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.288887 5 H s 78 -2.341251 4 S s
94 1.634950 4 S s 49 -1.550349 2 C s
108 -1.445955 5 H s 88 1.125320 4 S px
110 -1.022623 5 H s 89 -0.973644 4 S py
46 0.831410 2 C px 48 -0.809869 2 C pz
Vector 91 Occ=0.000000D+00 E= 2.850613D+00
MO Center= -3.9D-01, 5.8D-02, 4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.552758 2 C s 6 -2.253048 1 Cl s
48 -1.922054 2 C pz 78 -1.796128 4 S s
16 -1.557356 1 Cl px 46 -1.481732 2 C px
64 1.353583 3 H s 13 0.971484 1 Cl px
88 0.892687 4 S px 90 -0.815519 4 S pz
Vector 92 Occ=0.000000D+00 E= 2.879776D+00
MO Center= 2.9D-01, -1.6D-01, 6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.500282 2 C py 39 -1.204834 2 C py
47 -0.776724 2 C py 78 -0.727843 4 S s
45 0.695281 2 C s 109 0.634324 5 H s
42 0.512049 2 C px 51 0.480957 2 C py
89 -0.419931 4 S py 38 -0.414126 2 C px
Vector 93 Occ=0.000000D+00 E= 2.961081D+00
MO Center= 2.6D-01, -9.0D-02, 9.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.168547 2 C s 64 -4.461378 3 H s
49 -3.413366 2 C s 72 1.493827 3 H pz
63 1.303033 3 H s 94 1.238688 4 S s
6 -1.202552 1 Cl s 90 -1.184809 4 S pz
48 0.995040 2 C pz 66 0.992342 3 H s
Vector 94 Occ=0.000000D+00 E= 3.270473D+00
MO Center= 2.1D-01, -1.5D-01, 5.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.047000 1 Cl s 16 1.623937 1 Cl px
44 -1.459808 2 C pz 42 1.414427 2 C px
45 -1.304674 2 C s 90 -1.155404 4 S pz
38 -0.918944 2 C px 46 0.890766 2 C px
78 -0.860601 4 S s 40 0.819014 2 C pz
Vector 95 Occ=0.000000D+00 E= 3.392183D+00
MO Center= 3.5D-01, -1.7D-01, 8.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.098361 3 H s 54 0.778524 2 C d -1
42 -0.567083 2 C px 59 -0.558139 2 C d -1
22 0.504637 1 Cl s 52 0.505218 2 C pz
45 -0.490840 2 C s 65 -0.455613 3 H s
60 -0.438910 2 C d 0 61 0.438819 2 C d 1
Vector 96 Occ=0.000000D+00 E= 3.415298D+00
MO Center= 4.5D-01, -1.4D-01, 8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.639371 3 H s 65 -1.000178 3 H s
52 0.942923 2 C pz 45 -0.798508 2 C s
94 0.749333 4 S s 66 -0.727742 3 H s
55 0.585956 2 C d 0 61 0.584190 2 C d 1
60 -0.570310 2 C d 0 6 0.485466 1 Cl s
Vector 97 Occ=0.000000D+00 E= 3.489033D+00
MO Center= 3.2D-01, -1.6D-01, 7.0D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.815128 2 C d -2 57 0.603990 2 C d 2
58 -0.530641 2 C d -2 54 -0.471721 2 C d -1
62 -0.377199 2 C d 2 59 0.299312 2 C d -1
56 0.268520 2 C d 1 20 -0.175912 1 Cl py
61 -0.167577 2 C d 1 104 0.160925 4 S d -1
Vector 98 Occ=0.000000D+00 E= 3.561728D+00
MO Center= 2.3D-01, -1.2D-01, 5.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.734797 3 H s 44 2.559652 2 C pz
42 1.639787 2 C px 72 1.224947 3 H pz
40 -1.144101 2 C pz 6 1.043436 1 Cl s
45 1.025960 2 C s 60 1.004907 2 C d 0
61 -0.962567 2 C d 1 16 0.923245 1 Cl px
Vector 99 Occ=0.000000D+00 E= 3.603914D+00
MO Center= 2.6D-01, -1.3D-01, 7.3D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.345749 2 C s 61 0.717212 2 C d 1
57 -0.690495 2 C d 2 56 -0.603879 2 C d 1
65 -0.606113 3 H s 53 0.574216 2 C d -2
16 0.523472 1 Cl px 94 -0.435524 4 S s
6 0.424866 1 Cl s 42 0.423970 2 C px
Vector 100 Occ=0.000000D+00 E= 3.716185D+00
MO Center= 3.5D-01, -1.4D-01, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.253863 4 S s 46 -1.093290 2 C px
60 -0.994922 2 C d 0 94 -0.888374 4 S s
61 -0.836715 2 C d 1 48 0.730267 2 C pz
55 0.732532 2 C d 0 6 -0.686905 1 Cl s
56 0.603566 2 C d 1 45 -0.556649 2 C s
Vector 101 Occ=0.000000D+00 E= 3.868733D+00
MO Center= 3.0D-01, 2.2D-01, -1.6D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -0.967573 2 C s 113 -0.959532 5 H py
22 0.944752 1 Cl s 112 -0.755679 5 H px
94 0.734292 4 S s 116 0.660876 5 H py
52 0.627949 2 C pz 115 0.501918 5 H px
48 0.441310 2 C pz 65 -0.430262 3 H s
Vector 102 Occ=0.000000D+00 E= 3.961016D+00
MO Center= 3.0D-01, 2.1D-01, -1.5D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.107150 4 S s 112 0.914156 5 H px
115 -0.779784 5 H px 114 -0.644753 5 H pz
113 -0.552320 5 H py 116 0.518149 5 H py
49 0.455387 2 C s 48 0.442255 2 C pz
88 -0.412894 4 S px 60 -0.375244 2 C d 0
Vector 103 Occ=0.000000D+00 E= 4.062604D+00
MO Center= 4.8D-01, 5.6D-02, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.902221 5 H s 117 0.783057 5 H pz
114 -0.775860 5 H pz 78 -0.760358 4 S s
49 0.717054 2 C s 68 -0.629064 3 H py
116 -0.611932 5 H py 113 0.538675 5 H py
115 0.480329 5 H px 71 0.477648 3 H py
Vector 104 Occ=0.000000D+00 E= 4.111192D+00
MO Center= 5.7D-01, -4.6D-02, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.934082 3 H py 71 -0.822552 3 H py
117 0.708038 5 H pz 110 0.682295 5 H s
114 -0.664525 5 H pz 49 0.579690 2 C s
78 -0.562092 4 S s 22 -0.439481 1 Cl s
54 -0.441101 2 C d -1 59 0.431298 2 C d -1
Vector 105 Occ=0.000000D+00 E= 4.192010D+00
MO Center= 6.6D-01, -1.6D-01, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -0.985714 3 H px 46 0.937668 2 C px
67 0.939136 3 H px 78 -0.854999 4 S s
22 0.568494 1 Cl s 6 0.546137 1 Cl s
69 -0.541619 3 H pz 72 0.510386 3 H pz
60 -0.457509 2 C d 0 55 0.430860 2 C d 0
Vector 106 Occ=0.000000D+00 E= 4.912644D+00
MO Center= 6.4D-01, -1.8D-01, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.741713 2 C s 65 -1.475841 3 H s
69 -1.142247 3 H pz 72 0.666598 3 H pz
44 -0.620735 2 C pz 67 -0.599626 3 H px
56 0.593723 2 C d 1 22 0.586014 1 Cl s
52 0.583557 2 C pz 55 -0.569588 2 C d 0
Vector 107 Occ=0.000000D+00 E= 7.960834D+00
MO Center= 1.1D+00, -5.7D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.010265 4 S s 75 -2.551433 4 S s
77 -1.874747 4 S s 78 0.983631 4 S s
94 -0.790541 4 S s 111 0.547454 5 H s
74 0.452885 4 S s 109 0.433727 5 H s
88 0.333667 4 S px 95 0.312930 4 S px
Vector 108 Occ=0.000000D+00 E= 9.803758D+00
MO Center= -1.4D+00, 3.4D-01, 4.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.195347 1 Cl s 3 -2.674885 1 Cl s
5 -2.082905 1 Cl s 6 1.810864 1 Cl s
22 -1.786148 1 Cl s 49 1.368333 2 C s
45 -0.859832 2 C s 23 -0.697451 1 Cl px
50 -0.589426 2 C px 19 0.503450 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.726772D+01
MO Center= 1.1D+00, -5.9D-01, -9.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.132786 4 S py 80 -0.995880 4 S py
86 -0.785571 4 S py 82 0.774829 4 S px
79 -0.681188 4 S px 85 -0.537241 4 S px
89 0.498389 4 S py 88 0.330334 4 S px
92 -0.279836 4 S py 91 -0.200278 4 S px
Vector 110 Occ=0.000000D+00 E= 1.739198D+01
MO Center= 1.1D+00, -6.0D-01, -9.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.905748 4 S px 79 -0.788913 4 S px
84 0.788575 4 S pz 83 -0.706052 4 S py
81 -0.686567 4 S pz 85 -0.670425 4 S px
80 0.614897 4 S py 88 0.601539 4 S px
87 -0.586834 4 S pz 90 0.527694 4 S pz
Vector 111 Occ=0.000000D+00 E= 1.752679D+01
MO Center= 1.1D+00, -5.9D-01, -9.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.155905 4 S pz 94 -1.056282 4 S s
81 -0.996001 4 S pz 45 -0.939884 2 C s
87 -0.919639 4 S pz 90 0.901209 4 S pz
78 0.870774 4 S s 49 0.840285 2 C s
82 -0.719886 4 S px 79 0.620593 4 S px
Vector 112 Occ=0.000000D+00 E= 2.359782D+01
MO Center= 3.1D-01, -1.5D-01, 6.9D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.202193 2 C s 36 2.026669 2 C s
64 -0.705016 3 H s 41 0.675266 2 C s
49 0.368331 2 C s 48 0.365531 2 C pz
94 -0.339825 4 S s 44 0.278537 2 C pz
72 0.263910 3 H pz 52 -0.225986 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.583751D+01
MO Center= -1.4D+00, 3.4D-01, 4.7D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.295982 1 Cl py 8 3.264349 1 Cl py
14 -2.319827 1 Cl py 17 1.213339 1 Cl py
10 0.994454 1 Cl px 7 0.984951 1 Cl px
13 -0.700682 1 Cl px 20 -0.586204 1 Cl py
16 0.369752 1 Cl px 24 0.304106 1 Cl py
Vector 114 Occ=0.000000D+00 E= 2.599140D+01
MO Center= -1.4D+00, 3.4D-01, 4.7D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.455154 1 Cl pz 9 3.427001 1 Cl pz
15 -2.462032 1 Cl pz 18 1.341546 1 Cl pz
21 -0.663889 1 Cl pz 25 0.381754 1 Cl pz
22 0.278567 1 Cl s 49 -0.279952 2 C s
111 0.263828 5 H s 66 -0.243088 3 H s
Vector 115 Occ=0.000000D+00 E= 2.690312D+01
MO Center= -1.4D+00, 3.3D-01, 4.7D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.384599 1 Cl px 10 3.382984 1 Cl px
13 -2.600219 1 Cl px 16 1.817470 1 Cl px
45 -1.196767 2 C s 6 1.185157 1 Cl s
8 -1.020679 1 Cl py 11 -1.020209 1 Cl py
49 0.819807 2 C s 14 0.783845 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.884702D+02
MO Center= 1.1D+00, -5.9D-01, -9.1D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880760 4 S s 73 -1.538511 4 S s
75 -1.365203 4 S s 76 0.909738 4 S s
77 -0.406903 4 S s 78 0.219424 4 S s
94 -0.184616 4 S s 111 0.119618 5 H s
109 0.084946 5 H s 95 0.070284 4 S px
Vector 117 Occ=0.000000D+00 E= 2.151002D+02
MO Center= -1.4D+00, 3.4D-01, 4.7D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918842 1 Cl s 1 -1.542335 1 Cl s
3 -1.457503 1 Cl s 4 0.997565 1 Cl s
5 -0.471732 1 Cl s 22 -0.411652 1 Cl s
6 0.406512 1 Cl s 49 0.311665 2 C s
45 -0.187885 2 C s 23 -0.159013 1 Cl px
center of mass
--------------
x = -0.17042292 y = -0.20883740 z = -0.10568482
moments of inertia (a.u.)
------------------
212.270976141176 140.155161141969 187.541401871900
140.155161141969 549.034728731646 -72.547120517024
187.541401871900 -72.547120517024 441.095838530908
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.296642 2.127596 2.127596 -4.551833
1 0 1 0 0.386707 4.574073 4.574073 -8.761439
1 0 0 1 -0.065173 2.327105 2.327105 -4.719383
2 2 0 0 -33.918712 -113.826175 -113.826175 193.733637
2 1 1 0 0.591330 34.306436 34.306436 -68.021542
2 1 0 1 2.744074 46.642407 46.642407 -90.540740
2 0 2 0 -32.615227 -30.215369 -30.215369 27.815510
2 0 1 1 -0.413047 -18.076909 -18.076909 35.740771
2 0 0 2 -30.949001 -60.285745 -60.285745 89.622490
Line search:
step= 1.00 grad=-1.8D-03 hess= 1.3D-04 energy= -897.269640 mode=restrict
new step= 4.00 predicted energy= -897.273220
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.36931249 0.25077280 0.40960512
2 C 6.0000 0.30276100 -0.18000613 0.68557780
3 H 1.0000 0.84714543 -0.08561320 1.61349686
4 S 16.0000 1.01388846 -0.71973460 -0.93486467
5 H 1.0000 0.38612833 0.34450528 -1.52098755
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 128.7978037980
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-7.5707282780 -15.2571954722 -7.1593621678
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 12.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 232.9
Time prior to 1st pass: 232.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2564323416 -1.03D+03 7.09D-03 6.41D-02 233.6
d= 0,ls=0.0,diis 2 -897.2706535058 -1.42D-02 3.61D-03 4.13D-03 234.4
d= 0,ls=0.0,diis 3 -897.2703740470 2.79D-04 2.89D-03 6.05D-03 235.2
d= 0,ls=0.0,diis 4 -897.2712285614 -8.55D-04 1.23D-03 5.05D-04 235.9
d= 0,ls=0.0,diis 5 -897.2712955120 -6.70D-05 3.98D-04 7.21D-05 236.7
d= 0,ls=0.0,diis 6 -897.2713056650 -1.02D-05 6.51D-05 2.79D-06 237.4
d= 0,ls=0.0,diis 7 -897.2713060537 -3.89D-07 1.29D-05 2.47D-07 238.2
d= 0,ls=0.0,diis 8 -897.2713060897 -3.60D-08 3.71D-06 8.54D-09 239.0
Total DFT energy = -897.271306089698
One electron energy = -1502.687535280370
Coulomb energy = 536.419407915200
Exchange-Corr. energy = -59.800982522542
Nuclear repulsion energy = 128.797803798015
Numeric. integr. density = 41.999999244574
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.005024D+02
MO Center= -1.4D+00, 2.5D-01, 4.1D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653732 1 Cl s 1 0.411804 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785341D+01
MO Center= 1.0D+00, -7.2D-01, -9.3D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654014 4 S s 73 0.411092 4 S s
Vector 3 Occ=2.000000D+00 E=-9.706737D+00
MO Center= 3.0D-01, -1.8D-01, 6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563494 2 C s 37 0.462465 2 C s
Vector 4 Occ=2.000000D+00 E=-8.993783D+00
MO Center= -1.4D+00, 2.5D-01, 4.1D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610229 1 Cl s 3 0.496219 1 Cl s
2 -0.326375 1 Cl s 1 -0.121769 1 Cl s
5 0.062615 1 Cl s 6 -0.030101 1 Cl s
22 0.028202 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.485495D+00
MO Center= 1.0D+00, -7.2D-01, -9.3D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592901 4 S s 75 0.515785 4 S s
74 -0.319557 4 S s 73 -0.119596 4 S s
77 0.057448 4 S s
Vector 6 Occ=2.000000D+00 E=-6.819803D+00
MO Center= -1.4D+00, 2.5D-01, 4.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.162841 1 Cl px 8 -0.324986 1 Cl py
10 0.313711 1 Cl px 9 0.243743 1 Cl pz
11 -0.087675 1 Cl py 12 0.065751 1 Cl pz
13 0.051578 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.810216D+00
MO Center= -1.4D+00, 2.5D-01, 4.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.206957 1 Cl pz 12 0.325526 1 Cl pz
7 -0.245990 1 Cl px 10 -0.066349 1 Cl px
15 0.053135 1 Cl pz 8 0.025045 1 Cl py
Vector 8 Occ=2.000000D+00 E=-6.809504D+00
MO Center= -1.4D+00, 2.5D-01, 4.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.188138 1 Cl py 7 0.323405 1 Cl px
11 0.320441 1 Cl py 10 0.087223 1 Cl px
14 0.052253 1 Cl py 9 0.041247 1 Cl pz
Vector 9 Occ=2.000000D+00 E=-5.508006D+00
MO Center= 1.0D+00, -7.2D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.629158 4 S pz 81 0.336218 4 S pz
83 -0.317406 4 S py 80 -0.169594 4 S py
87 0.055174 4 S pz 82 0.053663 4 S px
79 0.028672 4 S px 86 -0.027614 4 S py
Vector 10 Occ=2.000000D+00 E=-5.504403D+00
MO Center= 1.0D+00, -7.2D-01, -9.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.498275 4 S py 82 -0.411162 4 S px
84 0.286413 4 S pz 80 0.266358 4 S py
79 -0.219806 4 S px 81 0.153130 4 S pz
86 0.043541 4 S py 85 -0.036108 4 S px
87 0.025250 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.497311D+00
MO Center= 1.0D+00, -7.2D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.572410 4 S px 83 0.387977 4 S py
79 0.306081 4 S px 80 0.207445 4 S py
84 0.146868 4 S pz 81 0.078538 4 S pz
85 0.048972 4 S px 86 0.033030 4 S py
Vector 12 Occ=2.000000D+00 E=-5.891361D-01
MO Center= -8.8D-01, 1.1D-01, 3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.529729 1 Cl s 6 0.497110 1 Cl s
4 -0.352256 1 Cl s 41 0.196450 2 C s
3 -0.190919 1 Cl s 77 0.130610 4 S s
22 -0.110306 1 Cl s 2 0.094211 1 Cl s
78 0.089086 4 S s 16 0.079402 1 Cl px
Vector 13 Occ=2.000000D+00 E=-4.753395D-01
MO Center= 5.4D-01, -3.8D-01, -6.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.558287 4 S s 78 0.361301 4 S s
76 -0.312019 4 S s 5 -0.238380 1 Cl s
6 -0.230540 1 Cl s 75 -0.185455 4 S s
4 0.154630 1 Cl s 41 0.127141 2 C s
109 0.097774 5 H s 45 0.088976 2 C s
Vector 14 Occ=2.000000D+00 E=-3.308088D-01
MO Center= 1.3D-01, -9.8D-02, 4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.378048 2 C s 45 0.263334 2 C s
6 -0.229421 1 Cl s 77 -0.225645 4 S s
5 -0.201088 1 Cl s 78 -0.170021 4 S s
64 0.166641 3 H s 16 0.155715 1 Cl px
37 -0.139004 2 C s 4 0.128710 1 Cl s
Vector 15 Occ=2.000000D+00 E=-2.063079D-01
MO Center= -2.7D-01, -4.9D-02, 4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.337364 1 Cl px 7 -0.218614 1 Cl px
42 -0.176430 2 C px 64 -0.171797 3 H s
13 0.159581 1 Cl px 19 0.158772 1 Cl px
6 -0.152506 1 Cl s 88 -0.132187 4 S px
78 -0.129793 4 S s 77 -0.127933 4 S s
Vector 16 Occ=2.000000D+00 E=-1.767920D-01
MO Center= 5.1D-01, -2.6D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.301552 4 S pz 109 -0.196600 5 H s
89 -0.182368 4 S py 44 -0.162848 2 C pz
87 0.156146 4 S pz 64 -0.135784 3 H s
108 -0.125910 5 H s 110 -0.117753 5 H s
40 -0.114465 2 C pz 84 -0.111788 4 S pz
Vector 17 Occ=2.000000D+00 E=-1.462788D-01
MO Center= 6.5D-02, -3.0D-01, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.288560 1 Cl pz 78 0.239278 4 S s
89 -0.221833 4 S py 77 0.202018 4 S s
9 -0.180649 1 Cl pz 21 0.167386 1 Cl pz
90 -0.162080 4 S pz 88 0.156979 4 S px
16 0.145512 1 Cl px 42 -0.141487 2 C px
Vector 18 Occ=2.000000D+00 E=-1.102131D-01
MO Center= -8.9D-01, 9.0D-02, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.458016 1 Cl py 8 -0.284520 1 Cl py
20 0.281089 1 Cl py 14 0.210575 1 Cl py
16 0.172292 1 Cl px 88 0.130094 4 S px
7 -0.107687 1 Cl px 43 0.104496 2 C py
19 0.102477 1 Cl px 78 0.092557 4 S s
Vector 19 Occ=2.000000D+00 E=-7.615305D-02
MO Center= -5.6D-01, -8.8D-02, 6.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.441669 1 Cl pz 21 0.315422 1 Cl pz
9 -0.274769 1 Cl pz 89 0.223336 4 S py
15 0.206861 1 Cl pz 90 0.184824 4 S pz
22 -0.129127 1 Cl s 86 0.115223 4 S py
16 -0.113817 1 Cl px 44 -0.108209 2 C pz
Vector 20 Occ=2.000000D+00 E=-3.310872D-02
MO Center= 6.7D-01, -5.0D-01, -6.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.446808 4 S px 91 0.275913 4 S px
89 0.252532 4 S py 85 0.218922 4 S px
17 -0.199021 1 Cl py 82 -0.152474 4 S px
92 0.149481 4 S py 20 -0.144327 1 Cl py
8 0.123169 1 Cl py 86 0.118211 4 S py
Vector 21 Occ=2.000000D+00 E= 8.041523D-02
MO Center= 2.1D-01, -2.0D-01, 3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.522168 5 H s 51 -0.434088 2 C py
94 -0.423795 4 S s 47 -0.377564 2 C py
43 -0.315407 2 C py 39 -0.210447 2 C py
49 -0.198676 2 C s 17 0.164309 1 Cl py
95 0.161948 4 S px 20 0.159044 1 Cl py
Vector 22 Occ=0.000000D+00 E= 1.157522D-01
MO Center= 8.5D-01, 2.4D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.190114 4 S s 66 -2.663891 3 H s
111 -2.623995 5 H s 52 1.502515 2 C pz
22 1.075508 1 Cl s 96 1.044083 4 S py
95 -0.888150 4 S px 50 0.694730 2 C px
23 0.449127 1 Cl px 25 -0.229965 1 Cl pz
Vector 23 Occ=0.000000D+00 E= 1.234015D-01
MO Center= 8.9D-01, -3.1D-02, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.136385 2 C s 66 -3.378225 3 H s
94 -1.843718 4 S s 111 1.812644 5 H s
52 0.834483 2 C pz 50 0.729884 2 C px
96 -0.652230 4 S py 97 -0.550686 4 S pz
95 0.416277 4 S px 23 -0.393052 1 Cl px
Vector 24 Occ=0.000000D+00 E= 1.432920D-01
MO Center= -9.3D-01, 2.7D-01, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.582113 1 Cl s 49 -3.082650 2 C s
66 -2.776787 3 H s 50 2.011858 2 C px
52 1.864110 2 C pz 23 1.767679 1 Cl px
111 1.499004 5 H s 97 0.716821 4 S pz
24 -0.628644 1 Cl py 94 0.522722 4 S s
Vector 25 Occ=0.000000D+00 E= 1.478433D-01
MO Center= 4.6D-01, -3.3D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.317956 4 S s 22 -1.799115 1 Cl s
66 -1.806514 3 H s 97 1.770897 4 S pz
52 1.430887 2 C pz 23 -1.203420 1 Cl px
95 -1.206936 4 S px 50 -0.850961 2 C px
111 0.744637 5 H s 51 0.638265 2 C py
Vector 26 Occ=0.000000D+00 E= 1.695723D-01
MO Center= 9.5D-01, -1.3D+00, -9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.691867 4 S py 66 1.535178 3 H s
94 -1.114060 4 S s 52 -0.970535 2 C pz
49 -0.877999 2 C s 92 -0.823211 4 S py
97 -0.576486 4 S pz 51 -0.543048 2 C py
23 0.444472 1 Cl px 110 -0.365640 5 H s
Vector 27 Occ=0.000000D+00 E= 1.795793D-01
MO Center= 1.2D+00, -8.7D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.805535 4 S px 97 1.645384 4 S pz
50 -1.256786 2 C px 22 -1.169973 1 Cl s
94 0.978661 4 S s 66 -0.962418 3 H s
91 -0.828986 4 S px 49 0.544743 2 C s
23 -0.538761 1 Cl px 25 -0.423926 1 Cl pz
Vector 28 Occ=0.000000D+00 E= 2.047930D-01
MO Center= 4.1D-01, -2.8D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.920803 4 S s 111 -2.141609 5 H s
66 -1.445486 3 H s 52 1.264148 2 C pz
93 1.205019 4 S pz 50 -1.067136 2 C px
97 -1.066853 4 S pz 96 0.960640 4 S py
45 -0.928179 2 C s 22 -0.705506 1 Cl s
Vector 29 Occ=0.000000D+00 E= 2.066651D-01
MO Center= -7.6D-01, 2.7D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.192796 4 S s 49 -2.455692 2 C s
52 1.862822 2 C pz 24 -1.453710 1 Cl py
22 1.391496 1 Cl s 96 1.340755 4 S py
66 -1.292893 3 H s 50 0.711691 2 C px
97 0.704733 4 S pz 20 0.601993 1 Cl py
Vector 30 Occ=0.000000D+00 E= 2.147063D-01
MO Center= -7.1D-01, -5.9D-01, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.173171 4 S s 111 -3.043872 5 H s
22 2.442071 1 Cl s 52 1.793554 2 C pz
25 -1.531827 1 Cl pz 97 -1.530006 4 S pz
50 1.408616 2 C px 49 -1.225739 2 C s
93 0.968460 4 S pz 66 -0.713873 3 H s
Vector 31 Occ=0.000000D+00 E= 2.244279D-01
MO Center= -4.1D-01, 1.0D-01, 8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.097930 1 Cl s 50 2.530794 2 C px
49 -1.574044 2 C s 25 1.313813 1 Cl pz
66 -1.174738 3 H s 95 -1.015164 4 S px
94 0.962723 4 S s 19 0.835881 1 Cl px
93 -0.686234 4 S pz 78 -0.556830 4 S s
Vector 32 Occ=0.000000D+00 E= 2.247843D-01
MO Center= 4.8D-01, -1.7D-02, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.111175 4 S s 49 -2.443234 2 C s
97 2.341893 4 S pz 51 2.161445 2 C py
22 -1.919596 1 Cl s 50 -1.479062 2 C px
110 -1.390388 5 H s 52 1.182819 2 C pz
66 -0.931766 3 H s 95 -0.856688 4 S px
Vector 33 Occ=0.000000D+00 E= 2.335176D-01
MO Center= 4.0D-01, 1.5D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -2.876708 3 H s 111 2.715060 5 H s
52 2.690409 2 C pz 49 -1.789666 2 C s
110 -1.711376 5 H s 94 1.668558 4 S s
97 1.544394 4 S pz 78 1.259434 4 S s
92 1.139866 4 S py 22 1.054492 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.495369D-01
MO Center= 5.1D-02, -1.2D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 12.831463 4 S s 49 -5.584256 2 C s
111 -4.920694 5 H s 52 4.842263 2 C pz
96 3.261588 4 S py 66 -2.665116 3 H s
95 -1.845847 4 S px 97 1.461224 4 S pz
25 -1.451019 1 Cl pz 22 1.320298 1 Cl s
Vector 35 Occ=0.000000D+00 E= 2.565487D-01
MO Center= -2.6D-01, -2.6D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.776909 2 C s 94 -9.734348 4 S s
22 -6.269532 1 Cl s 52 -4.647314 2 C pz
50 -3.280271 2 C px 66 3.095231 3 H s
95 2.428353 4 S px 97 -2.168564 4 S pz
23 -1.870939 1 Cl px 25 -1.448071 1 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.708553D-01
MO Center= 4.1D-01, -1.6D-01, 9.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 7.080134 3 H s 52 -6.378354 2 C pz
22 -4.378652 1 Cl s 50 -2.696264 2 C px
94 -2.527153 4 S s 97 -2.035797 4 S pz
111 -1.986269 5 H s 51 -1.802290 2 C py
49 1.446889 2 C s 24 1.373172 1 Cl py
Vector 37 Occ=0.000000D+00 E= 2.745298D-01
MO Center= 7.9D-01, -3.6D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.245036 2 C s 94 -7.296113 4 S s
22 -4.651352 1 Cl s 66 -3.449127 3 H s
97 -2.867251 4 S pz 23 -1.654749 1 Cl px
52 -1.288218 2 C pz 50 1.180730 2 C px
65 -1.030741 3 H s 45 -0.954528 2 C s
Vector 38 Occ=0.000000D+00 E= 3.092531D-01
MO Center= -6.7D-01, 3.6D-02, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.222798 1 Cl s 94 -7.615008 4 S s
50 5.413724 2 C px 23 4.011693 1 Cl px
49 -3.885401 2 C s 97 -2.339208 4 S pz
51 -1.957051 2 C py 52 -1.900195 2 C pz
6 -1.342049 1 Cl s 24 -1.030707 1 Cl py
Vector 39 Occ=0.000000D+00 E= 3.422652D-01
MO Center= 5.9D-01, -1.9D-01, 9.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -4.644849 3 H s 52 4.612684 2 C pz
66 -3.903131 3 H s 49 2.287013 2 C s
94 2.199216 4 S s 50 2.087217 2 C px
45 1.687463 2 C s 48 1.504865 2 C pz
22 1.316983 1 Cl s 91 -1.030609 4 S px
Vector 40 Occ=0.000000D+00 E= 4.365966D-01
MO Center= 1.3D+00, -9.8D-01, -9.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.103558 4 S py 94 -2.081420 4 S s
96 -2.055606 4 S py 95 1.581345 4 S px
91 -1.498698 4 S px 49 1.018054 2 C s
65 0.949348 3 H s 111 0.883421 5 H s
52 -0.821993 2 C pz 45 -0.597682 2 C s
Vector 41 Occ=0.000000D+00 E= 4.516552D-01
MO Center= 9.3D-01, -7.3D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.571269 4 S s 93 2.939696 4 S pz
49 -2.071040 2 C s 52 1.421044 2 C pz
97 -1.303519 4 S pz 45 -1.051763 2 C s
111 -0.940748 5 H s 91 -0.839534 4 S px
78 0.822018 4 S s 92 0.821387 4 S py
Vector 42 Occ=0.000000D+00 E= 4.680205D-01
MO Center= 9.6D-01, -7.4D-01, -9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.904871 4 S px 92 1.661553 4 S py
95 -1.406234 4 S px 96 -1.268574 4 S py
65 -1.087564 3 H s 49 1.054188 2 C s
50 0.835155 2 C px 88 -0.698188 4 S px
94 -0.680310 4 S s 19 0.580348 1 Cl px
Vector 43 Occ=0.000000D+00 E= 4.880022D-01
MO Center= 1.8D-01, -2.3D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.828798 2 C s 65 -2.142312 3 H s
22 -1.914913 1 Cl s 66 -1.835672 3 H s
52 1.365539 2 C pz 91 -1.202566 4 S px
23 -1.141426 1 Cl px 110 0.714040 5 H s
48 0.692846 2 C pz 95 0.622687 4 S px
Vector 44 Occ=0.000000D+00 E= 5.093821D-01
MO Center= 5.1D-01, -3.2D-01, -6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.763584 2 C s 22 -3.048430 1 Cl s
94 -2.414357 4 S s 52 -1.235137 2 C pz
110 -1.141256 5 H s 50 -1.095405 2 C px
93 -0.959041 4 S pz 111 0.946912 5 H s
23 -0.914658 1 Cl px 95 0.655516 4 S px
Vector 45 Occ=0.000000D+00 E= 5.230284D-01
MO Center= 4.5D-01, -3.1D-01, -4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.148943 4 S s 52 2.657063 2 C pz
22 2.502805 1 Cl s 66 -2.503885 3 H s
110 -2.304961 5 H s 49 -1.915656 2 C s
50 1.846864 2 C px 65 -1.280489 3 H s
97 1.198435 4 S pz 93 -1.148548 4 S pz
Vector 46 Occ=0.000000D+00 E= 5.375508D-01
MO Center= 2.0D-01, -3.6D-01, -4.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.555729 5 H s 49 2.448211 2 C s
94 -1.382020 4 S s 97 -1.351324 4 S pz
92 -1.336993 4 S py 93 1.269540 4 S pz
111 -1.070898 5 H s 65 -0.875612 3 H s
20 -0.789679 1 Cl py 50 0.719315 2 C px
Vector 47 Occ=0.000000D+00 E= 5.504871D-01
MO Center= -1.3D+00, 2.3D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.551670 2 C pz 65 -2.492662 3 H s
45 2.353589 2 C s 66 -2.295744 3 H s
19 -2.251419 1 Cl px 49 1.378141 2 C s
23 1.251403 1 Cl px 94 1.165747 4 S s
50 0.880452 2 C px 6 -0.801078 1 Cl s
Vector 48 Occ=0.000000D+00 E= 5.768076D-01
MO Center= -8.2D-01, 8.0D-02, 2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.073200 2 C s 94 -1.715500 4 S s
110 1.441245 5 H s 66 -1.337263 3 H s
52 1.269704 2 C pz 65 -1.075441 3 H s
24 -0.993816 1 Cl py 20 0.935360 1 Cl py
50 0.880752 2 C px 92 -0.855873 4 S py
Vector 49 Occ=0.000000D+00 E= 5.850481D-01
MO Center= -1.1D+00, 1.2D-01, 1.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.205079 4 S s 49 2.044959 2 C s
21 -1.644255 1 Cl pz 25 1.354968 1 Cl pz
19 -1.064986 1 Cl px 52 -0.986755 2 C pz
46 -0.866561 2 C px 48 0.799806 2 C pz
111 0.782371 5 H s 45 0.687867 2 C s
Vector 50 Occ=0.000000D+00 E= 6.115740D-01
MO Center= -8.1D-01, -1.5D-02, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.041314 2 C pz 66 -3.024447 3 H s
22 2.905835 1 Cl s 49 -1.908566 2 C s
94 1.707568 4 S s 50 1.641858 2 C px
21 -1.124735 1 Cl pz 20 -1.017121 1 Cl py
65 -0.967206 3 H s 111 0.921358 5 H s
Vector 51 Occ=0.000000D+00 E= 6.210965D-01
MO Center= -6.9D-01, 1.1D-01, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.790218 4 S s 49 -2.084939 2 C s
52 2.000586 2 C pz 66 -1.725511 3 H s
22 1.088191 1 Cl s 21 -0.833217 1 Cl pz
50 0.815696 2 C px 65 -0.813579 3 H s
97 0.674642 4 S pz 32 -0.639623 1 Cl d -1
Vector 52 Occ=0.000000D+00 E= 6.277435D-01
MO Center= -1.1D+00, 2.2D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.529184 1 Cl py 24 -0.981176 1 Cl py
110 0.836799 5 H s 17 -0.750545 1 Cl py
78 -0.498720 4 S s 19 0.444938 1 Cl px
92 -0.418912 4 S py 21 -0.408295 1 Cl pz
23 -0.402492 1 Cl px 94 0.400976 4 S s
Vector 53 Occ=0.000000D+00 E= 6.533299D-01
MO Center= -3.6D-01, -1.0D-01, 3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.716504 1 Cl s 46 2.376081 2 C px
19 1.726651 1 Cl px 94 -1.285529 4 S s
93 -1.277357 4 S pz 49 -1.170730 2 C s
65 -1.133237 3 H s 66 -1.081776 3 H s
52 1.054394 2 C pz 111 1.015919 5 H s
Vector 54 Occ=0.000000D+00 E= 6.872173D-01
MO Center= 5.8D-01, -8.6D-02, 3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.756958 3 H s 111 2.299711 5 H s
94 -2.003310 4 S s 48 -1.906980 2 C pz
110 -1.478407 5 H s 46 -1.198734 2 C px
93 -1.194187 4 S pz 22 -1.175645 1 Cl s
52 -1.099344 2 C pz 97 1.099342 4 S pz
Vector 55 Occ=0.000000D+00 E= 7.367039D-01
MO Center= 4.5D-01, -1.7D-01, 7.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.536123 3 H s 47 -1.424063 2 C py
94 1.391978 4 S s 48 -1.379679 2 C pz
78 -1.325225 4 S s 45 -1.174341 2 C s
49 -1.052170 2 C s 51 0.993766 2 C py
22 -0.979695 1 Cl s 97 0.852114 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.488989D-01
MO Center= 3.3D-01, -1.5D-01, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.440964 4 S s 65 1.492181 3 H s
78 -1.412952 4 S s 48 -1.404164 2 C pz
49 -1.095994 2 C s 50 -0.898825 2 C px
47 0.844542 2 C py 111 -0.822766 5 H s
22 -0.798270 1 Cl s 96 0.777799 4 S py
Vector 57 Occ=0.000000D+00 E= 7.690746D-01
MO Center= 1.4D-01, -1.9D-01, 2.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.204828 4 S s 78 -2.847028 4 S s
111 -1.848460 5 H s 48 -1.469956 2 C pz
21 1.397718 1 Cl pz 50 -1.290030 2 C px
22 -1.123086 1 Cl s 45 -1.093444 2 C s
46 1.075799 2 C px 77 1.026703 4 S s
Vector 58 Occ=0.000000D+00 E= 8.170441D-01
MO Center= 7.3D-01, -3.1D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.510183 2 C s 49 -3.107743 2 C s
64 -1.812446 3 H s 48 1.507383 2 C pz
46 1.393307 2 C px 66 1.220383 3 H s
97 1.187090 4 S pz 65 -0.915058 3 H s
93 -0.918969 4 S pz 109 -0.861203 5 H s
Vector 59 Occ=0.000000D+00 E= 8.617523D-01
MO Center= 4.2D-01, -1.9D-01, 2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.375092 2 C s 45 -3.062398 2 C s
48 -2.312230 2 C pz 64 2.252254 3 H s
94 -1.702508 4 S s 22 -1.457655 1 Cl s
66 -1.396371 3 H s 46 -1.278745 2 C px
65 0.981830 3 H s 41 0.945920 2 C s
Vector 60 Occ=0.000000D+00 E= 8.846267D-01
MO Center= -3.7D-01, -4.1D-03, 4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.498739 4 S s 22 3.321078 1 Cl s
45 -2.493216 2 C s 52 -1.830142 2 C pz
50 1.425442 2 C px 97 -1.280845 4 S pz
6 -1.167348 1 Cl s 78 1.165164 4 S s
51 -0.941183 2 C py 65 0.905436 3 H s
Vector 61 Occ=0.000000D+00 E= 9.275977D-01
MO Center= 3.4D-01, -1.4D-01, -5.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.210461 4 S s 52 1.671741 2 C pz
77 -1.373502 4 S s 66 -1.194975 3 H s
48 -0.962416 2 C pz 111 0.887722 5 H s
91 -0.770024 4 S px 64 0.697378 3 H s
109 -0.687481 5 H s 21 0.579382 1 Cl pz
Vector 62 Occ=0.000000D+00 E= 9.525014D-01
MO Center= 3.8D-01, -4.8D-01, 7.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.276924 2 C s 94 -3.561415 4 S s
45 -3.017287 2 C s 78 3.020815 4 S s
22 -2.466703 1 Cl s 52 -1.669598 2 C pz
77 -1.218982 4 S s 50 -1.207142 2 C px
48 1.197978 2 C pz 95 1.193595 4 S px
Vector 63 Occ=0.000000D+00 E= 9.821710D-01
MO Center= 4.9D-01, -2.8D-01, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.611567 4 S s 94 -2.374871 4 S s
45 -2.114123 2 C s 49 2.078256 2 C s
77 -1.322907 4 S s 92 1.301955 4 S py
96 -1.205940 4 S py 47 -1.033771 2 C py
109 -1.030128 5 H s 111 0.971430 5 H s
Vector 64 Occ=0.000000D+00 E= 9.999391D-01
MO Center= 4.7D-01, 2.9D-02, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.421690 4 S s 48 1.206597 2 C pz
94 -1.149460 4 S s 47 -0.781180 2 C py
22 0.748464 1 Cl s 115 0.723295 5 H px
91 -0.676368 4 S px 64 -0.585650 3 H s
92 0.583010 4 S py 96 -0.568897 4 S py
Vector 65 Occ=0.000000D+00 E= 1.056175D+00
MO Center= 2.8D-01, 2.3D-02, -3.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.854823 2 C s 22 2.780076 1 Cl s
6 -0.979723 1 Cl s 48 -0.890717 2 C pz
78 0.856272 4 S s 23 0.839848 1 Cl px
52 0.833289 2 C pz 50 0.812062 2 C px
117 -0.807523 5 H pz 94 0.642737 4 S s
Vector 66 Occ=0.000000D+00 E= 1.100362D+00
MO Center= 1.2D-02, -2.2D-01, 7.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.999483 1 Cl s 46 1.071048 2 C px
49 -0.837601 2 C s 5 0.809346 1 Cl s
48 -0.797298 2 C pz 23 0.778934 1 Cl px
62 -0.680769 2 C d 2 70 -0.639932 3 H px
45 -0.555542 2 C s 58 -0.489813 2 C d -2
Vector 67 Occ=0.000000D+00 E= 1.129133D+00
MO Center= 1.1D-01, 5.6D-02, 5.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.585584 1 Cl s 46 1.355967 2 C px
49 -1.268884 2 C s 5 1.024953 1 Cl s
23 0.883685 1 Cl px 50 0.748593 2 C px
78 -0.682788 4 S s 47 -0.660545 2 C py
71 0.612059 3 H py 6 -0.586086 1 Cl s
Vector 68 Occ=0.000000D+00 E= 1.251794D+00
MO Center= 4.4D-01, -3.0D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.707611 2 C s 78 -3.647266 4 S s
48 -2.096059 2 C pz 94 1.711111 4 S s
46 1.419034 2 C px 93 -1.342852 4 S pz
97 1.102477 4 S pz 59 0.965718 2 C d -1
41 -0.955394 2 C s 49 -0.940794 2 C s
Vector 69 Occ=0.000000D+00 E= 1.317342D+00
MO Center= 2.6D-01, -2.3D-03, 2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.420902 4 S s 48 1.452138 2 C pz
94 -1.405050 4 S s 6 -1.333847 1 Cl s
45 -1.176837 2 C s 71 -1.122662 3 H py
46 -1.013521 2 C px 5 0.885048 1 Cl s
60 -0.828100 2 C d 0 109 -0.816255 5 H s
Vector 70 Occ=0.000000D+00 E= 1.337129D+00
MO Center= 3.4D-01, -1.7D-01, 6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.327326 3 H s 64 -2.086151 3 H s
66 1.963231 3 H s 52 -1.917546 2 C pz
49 -1.673881 2 C s 61 -1.312344 2 C d 1
50 -1.158094 2 C px 60 0.993561 2 C d 0
94 -0.691257 4 S s 22 -0.624999 1 Cl s
Vector 71 Occ=0.000000D+00 E= 1.383475D+00
MO Center= -7.9D-01, 1.7D-01, 2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.640903 1 Cl s 45 -4.954071 2 C s
46 2.827792 2 C px 22 -2.792872 1 Cl s
49 2.798281 2 C s 19 2.330931 1 Cl px
5 -2.194650 1 Cl s 78 1.782561 4 S s
23 -1.514821 1 Cl px 48 1.041877 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.459953D+00
MO Center= 3.4D-01, 1.7D-01, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.291177 2 C s 110 -2.464131 5 H s
49 -2.047237 2 C s 109 -1.954769 5 H s
116 1.917679 5 H py 6 -1.723811 1 Cl s
78 1.569652 4 S s 90 -1.538880 4 S pz
89 1.508154 4 S py 48 -1.448304 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.499199D+00
MO Center= 3.8D-01, -1.6D-01, 7.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.126675 4 S s 60 -1.817110 2 C d 0
94 -1.785377 4 S s 46 -1.681846 2 C px
90 1.570136 4 S pz 6 -1.469374 1 Cl s
61 -1.434253 2 C d 1 49 1.157274 2 C s
16 -1.131246 1 Cl px 62 1.090693 2 C d 2
Vector 74 Occ=0.000000D+00 E= 1.617114D+00
MO Center= 7.3D-01, -1.1D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.699820 2 C s 64 -4.648836 3 H s
65 -3.315434 3 H s 48 2.687984 2 C pz
72 2.680215 3 H pz 44 1.598939 2 C pz
41 1.584005 2 C s 70 1.542693 3 H px
61 -1.491201 2 C d 1 46 1.336306 2 C px
Vector 75 Occ=0.000000D+00 E= 1.831783D+00
MO Center= 1.0D+00, -7.2D-01, -9.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.649675 4 S py 88 1.345073 4 S px
86 -1.333110 4 S py 85 -1.194684 4 S px
91 -0.941508 4 S px 92 -0.944878 4 S py
95 0.542055 4 S px 96 0.486582 4 S py
49 0.366771 2 C s 109 -0.356418 5 H s
Vector 76 Occ=0.000000D+00 E= 1.916180D+00
MO Center= 1.1D+00, -8.3D-01, -8.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.308926 4 S py 88 -1.906339 4 S px
109 -1.750084 5 H s 90 -1.544319 4 S pz
78 1.433888 4 S s 86 -1.192629 4 S py
85 1.107405 4 S px 87 0.955480 4 S pz
94 -0.854638 4 S s 64 0.847178 3 H s
Vector 77 Occ=0.000000D+00 E= 2.025846D+00
MO Center= 9.7D-01, -7.0D-01, -9.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.507204 4 S s 45 2.853059 2 C s
78 -2.554872 4 S s 90 -2.534214 4 S pz
49 -2.412626 2 C s 87 1.511532 4 S pz
88 1.421244 4 S px 48 -1.396213 2 C pz
52 1.363657 2 C pz 89 -0.954714 4 S py
Vector 78 Occ=0.000000D+00 E= 2.309393D+00
MO Center= 9.0D-01, -6.8D-01, -8.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.901211 2 C s 102 -0.801404 4 S d 2
107 0.665033 4 S d 2 78 -0.628552 4 S s
109 0.616459 5 H s 99 -0.603721 4 S d -1
104 0.554564 4 S d -1 22 -0.536042 1 Cl s
14 -0.376498 1 Cl py 17 0.369458 1 Cl py
Vector 79 Occ=0.000000D+00 E= 2.322686D+00
MO Center= 8.6D-01, -6.9D-01, -8.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.870678 5 H s 22 0.708407 1 Cl s
98 -0.705707 4 S d -2 103 0.680808 4 S d -2
78 -0.673426 4 S s 45 0.599094 2 C s
65 -0.488827 3 H s 104 0.490015 4 S d -1
101 -0.460842 4 S d 1 17 0.457675 1 Cl py
Vector 80 Occ=0.000000D+00 E= 2.357799D+00
MO Center= 6.6D-01, -5.6D-01, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.868960 3 H s 49 0.823291 2 C s
64 0.682907 3 H s 101 -0.662697 4 S d 1
66 -0.588744 3 H s 106 0.575604 4 S d 1
52 0.510990 2 C pz 102 -0.512310 4 S d 2
99 0.495211 4 S d -1 50 0.448345 2 C px
Vector 81 Occ=0.000000D+00 E= 2.389992D+00
MO Center= -1.1D+00, 1.5D-01, 2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.914263 1 Cl py 14 1.746999 1 Cl py
20 1.122405 1 Cl py 8 -0.683024 1 Cl py
16 -0.678768 1 Cl px 13 0.616860 1 Cl px
24 -0.594779 1 Cl py 94 -0.521617 4 S s
49 0.507106 2 C s 64 0.446508 3 H s
Vector 82 Occ=0.000000D+00 E= 2.416237D+00
MO Center= 3.9D-01, -4.3D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.887878 5 H s 103 0.731857 4 S d -2
78 -0.715482 4 S s 94 0.706322 4 S s
98 -0.608122 4 S d -2 105 0.609410 4 S d 0
89 -0.596890 4 S py 100 -0.562013 4 S d 0
64 -0.552588 3 H s 49 -0.544673 2 C s
Vector 83 Occ=0.000000D+00 E= 2.420147D+00
MO Center= -1.2D+00, 1.6D-01, 4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.109567 1 Cl pz 15 -1.874651 1 Cl pz
21 -1.347872 1 Cl pz 64 -1.304655 3 H s
49 -1.287714 2 C s 45 0.834346 2 C s
25 0.791768 1 Cl pz 9 0.725636 1 Cl pz
109 0.527700 5 H s 22 0.503767 1 Cl s
Vector 84 Occ=0.000000D+00 E= 2.481741D+00
MO Center= -2.4D-01, -1.4D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -1.079722 4 S pz 16 0.991722 1 Cl px
109 -0.977615 5 H s 52 0.918452 2 C pz
45 0.912037 2 C s 13 -0.792074 1 Cl px
46 0.785273 2 C px 66 -0.720636 3 H s
78 -0.708973 4 S s 105 -0.704945 4 S d 0
Vector 85 Occ=0.000000D+00 E= 2.499245D+00
MO Center= -1.3D+00, 2.6D-01, 3.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.923554 1 Cl d 0 49 -0.860501 2 C s
94 0.831505 4 S s 16 -0.757730 1 Cl px
22 0.716708 1 Cl s 52 0.653747 2 C pz
45 0.629823 2 C s 33 -0.608348 1 Cl d 0
13 0.594653 1 Cl px 110 0.421847 5 H s
Vector 86 Occ=0.000000D+00 E= 2.511694D+00
MO Center= -9.6D-01, 9.6D-02, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.986407 1 Cl px 22 -0.976674 1 Cl s
49 0.842712 2 C s 27 -0.770192 1 Cl d -1
13 -0.761880 1 Cl px 94 -0.702541 4 S s
78 -0.630727 4 S s 110 0.532440 5 H s
32 0.528296 1 Cl d -1 50 -0.512052 2 C px
Vector 87 Occ=0.000000D+00 E= 2.603451D+00
MO Center= -1.2D+00, 2.1D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.784892 1 Cl d -2 31 -0.683055 1 Cl d -2
64 -0.578745 3 H s 30 0.547216 1 Cl d 2
35 -0.473057 1 Cl d 2 110 0.470525 5 H s
29 0.440113 1 Cl d 1 47 0.394029 2 C py
34 -0.381650 1 Cl d 1 45 0.371799 2 C s
Vector 88 Occ=0.000000D+00 E= 2.611831D+00
MO Center= -4.2D-01, -9.4D-02, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.321024 2 C s 78 -2.033393 4 S s
22 1.510959 1 Cl s 49 -1.373467 2 C s
90 -1.352926 4 S pz 48 -1.235813 2 C pz
16 -0.895792 1 Cl px 106 -0.733721 4 S d 1
88 0.707850 4 S px 93 -0.661717 4 S pz
Vector 89 Occ=0.000000D+00 E= 2.637237D+00
MO Center= -6.4D-01, 2.8D-02, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.441813 3 H s 109 1.332498 5 H s
49 1.044015 2 C s 45 -0.929294 2 C s
90 0.778188 4 S pz 46 -0.740308 2 C px
29 -0.732478 1 Cl d 1 34 0.634844 1 Cl d 1
72 -0.541197 3 H pz 65 -0.516212 3 H s
Vector 90 Occ=0.000000D+00 E= 2.745874D+00
MO Center= 1.9D-01, 1.6D-01, -9.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.070995 5 H s 78 -2.016890 4 S s
108 -1.412956 5 H s 94 1.230190 4 S s
89 -1.086170 4 S py 110 -1.003143 5 H s
48 -0.956957 2 C pz 88 0.794886 4 S px
116 -0.741225 5 H py 64 0.649332 3 H s
Vector 91 Occ=0.000000D+00 E= 2.849983D+00
MO Center= -3.5D-01, 1.4D-02, 4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.482684 1 Cl s 45 -2.199063 2 C s
46 1.897276 2 C px 16 1.778916 1 Cl px
48 1.777359 2 C pz 64 -1.698494 3 H s
13 -1.079658 1 Cl px 109 0.994703 5 H s
66 0.884224 3 H s 78 0.874819 4 S s
Vector 92 Occ=0.000000D+00 E= 2.884275D+00
MO Center= 2.9D-01, -1.6D-01, 6.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.498615 2 C py 39 -1.212669 2 C py
109 0.864632 5 H s 47 -0.805111 2 C py
6 0.558871 1 Cl s 89 -0.534905 4 S py
45 -0.523915 2 C s 51 0.450435 2 C py
90 0.392875 4 S pz 78 -0.386635 4 S s
Vector 93 Occ=0.000000D+00 E= 2.963971D+00
MO Center= 2.1D-01, -7.1D-02, 8.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.132751 2 C s 64 -4.356500 3 H s
49 -3.271446 2 C s 72 1.413592 3 H pz
63 1.248587 3 H s 94 1.245491 4 S s
6 -1.233232 1 Cl s 78 -1.188498 4 S s
66 0.965630 3 H s 90 -0.932892 4 S pz
Vector 94 Occ=0.000000D+00 E= 3.245922D+00
MO Center= 2.1D-01, -2.0D-01, 5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.153129 1 Cl s 16 1.654443 1 Cl px
45 -1.582684 2 C s 44 -1.534484 2 C pz
42 1.268764 2 C px 90 -0.990340 4 S pz
64 0.894973 3 H s 78 -0.893474 4 S s
46 0.869576 2 C px 40 0.855363 2 C pz
Vector 95 Occ=0.000000D+00 E= 3.404523D+00
MO Center= 4.2D-01, -1.6D-01, 9.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.895934 3 H s 65 -0.971552 3 H s
45 -0.868234 2 C s 52 0.829285 2 C pz
66 -0.741705 3 H s 60 -0.718589 2 C d 0
61 0.677090 2 C d 1 78 0.678327 4 S s
22 0.595041 1 Cl s 42 -0.591248 2 C px
Vector 96 Occ=0.000000D+00 E= 3.438614D+00
MO Center= 3.9D-01, -1.3D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.901458 1 Cl s 65 -0.676215 3 H s
42 0.665071 2 C px 16 0.646366 1 Cl px
53 -0.583048 2 C d -2 58 0.559263 2 C d -2
54 -0.553654 2 C d -1 94 0.520345 4 S s
59 0.505748 2 C d -1 109 0.492613 5 H s
Vector 97 Occ=0.000000D+00 E= 3.480151D+00
MO Center= 3.1D-01, -1.8D-01, 7.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.763645 2 C d -2 57 0.619516 2 C d 2
58 -0.463466 2 C d -2 54 -0.452256 2 C d -1
62 -0.415238 2 C d 2 56 0.341302 2 C d 1
59 0.303009 2 C d -1 61 -0.210403 2 C d 1
55 0.192367 2 C d 0 20 -0.176953 1 Cl py
Vector 98 Occ=0.000000D+00 E= 3.567527D+00
MO Center= 1.6D-01, -1.2D-01, 6.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.263694 2 C pz 64 -2.249297 3 H s
42 1.841391 2 C px 72 1.114680 3 H pz
16 1.027534 1 Cl px 6 1.005981 1 Cl s
40 -1.004385 2 C pz 45 0.944437 2 C s
38 -0.862777 2 C px 60 0.847506 2 C d 0
Vector 99 Occ=0.000000D+00 E= 3.578291D+00
MO Center= 3.0D-01, -1.7D-01, 6.8D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.617905 2 C s 64 1.514409 3 H s
61 1.094108 2 C d 1 44 -0.912384 2 C pz
45 -0.715493 2 C s 57 -0.628135 2 C d 2
56 -0.607724 2 C d 1 53 0.502857 2 C d -2
60 -0.475081 2 C d 0 94 -0.441638 4 S s
Vector 100 Occ=0.000000D+00 E= 3.728089D+00
MO Center= 3.7D-01, -1.5D-01, 7.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.142836 2 C px 78 -1.141699 4 S s
60 1.110037 2 C d 0 94 0.834188 4 S s
6 0.782059 1 Cl s 55 -0.749460 2 C d 0
45 0.686604 2 C s 48 -0.678773 2 C pz
61 0.661003 2 C d 1 56 -0.551346 2 C d 1
Vector 101 Occ=0.000000D+00 E= 3.900026D+00
MO Center= 3.7D-01, 3.4D-01, -1.5D+00, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.987995 1 Cl s 112 -0.940277 5 H px
49 -0.927310 2 C s 113 -0.767395 5 H py
115 0.634570 5 H px 48 0.552438 2 C pz
116 0.535299 5 H py 52 0.524566 2 C pz
64 -0.476572 3 H s 50 0.433929 2 C px
Vector 102 Occ=0.000000D+00 E= 3.980401D+00
MO Center= 3.7D-01, 3.4D-01, -1.4D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.286606 4 S s 112 0.802284 5 H px
113 -0.766447 5 H py 116 0.741355 5 H py
115 -0.695381 5 H px 114 -0.587419 5 H pz
48 0.550565 2 C pz 89 0.489276 4 S py
110 -0.474769 5 H s 111 0.370245 5 H s
Vector 103 Occ=0.000000D+00 E= 4.070602D+00
MO Center= 6.2D-01, 9.5D-02, 2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.829841 3 H py 110 -0.715956 5 H s
114 0.670825 5 H pz 71 -0.638439 3 H py
117 -0.620885 5 H pz 116 0.563382 5 H py
113 -0.456036 5 H py 48 -0.429321 2 C pz
67 0.355547 3 H px 90 -0.345630 4 S pz
Vector 104 Occ=0.000000D+00 E= 4.119172D+00
MO Center= 5.2D-01, 1.4D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.856116 5 H pz 114 0.823626 5 H pz
110 -0.780790 5 H s 68 -0.741051 3 H py
71 0.702538 3 H py 116 0.645229 5 H py
109 -0.516612 5 H s 48 -0.512458 2 C pz
113 -0.469399 5 H py 49 -0.415576 2 C s
Vector 105 Occ=0.000000D+00 E= 4.186906D+00
MO Center= 6.9D-01, -8.3D-02, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.976793 2 C px 70 -0.946442 3 H px
67 0.930917 3 H px 78 -0.838158 4 S s
6 0.664328 1 Cl s 22 0.631907 1 Cl s
69 -0.547391 3 H pz 72 0.548933 3 H pz
55 0.429724 2 C d 0 60 -0.404242 2 C d 0
Vector 106 Occ=0.000000D+00 E= 4.906152D+00
MO Center= 6.6D-01, -1.1D-01, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.808056 2 C s 65 -1.468581 3 H s
69 -1.104718 3 H pz 72 0.660377 3 H pz
67 -0.652640 3 H px 56 0.623383 2 C d 1
44 -0.595787 2 C pz 22 0.529695 1 Cl s
48 0.524433 2 C pz 52 0.521804 2 C pz
Vector 107 Occ=0.000000D+00 E= 7.958313D+00
MO Center= 9.9D-01, -7.0D-01, -9.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.005968 4 S s 75 -2.550100 4 S s
77 -1.861259 4 S s 78 0.983800 4 S s
94 -0.897191 4 S s 111 0.565540 5 H s
74 0.452815 4 S s 109 0.375397 5 H s
89 -0.351674 4 S py 96 -0.347863 4 S py
Vector 108 Occ=0.000000D+00 E= 9.803050D+00
MO Center= -1.4D+00, 2.5D-01, 4.1D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.194412 1 Cl s 3 -2.674392 1 Cl s
5 -2.079963 1 Cl s 6 1.813246 1 Cl s
22 -1.709172 1 Cl s 49 1.258290 2 C s
45 -0.805581 2 C s 23 -0.682555 1 Cl px
50 -0.533176 2 C px 19 0.512350 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.727760D+01
MO Center= 1.0D+00, -7.2D-01, -9.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.006359 4 S px 83 0.925042 4 S py
79 -0.884237 4 S px 80 -0.812771 4 S py
85 -0.700440 4 S px 86 -0.644241 4 S py
88 0.439603 4 S px 89 0.420320 4 S py
91 -0.269962 4 S px 92 -0.224379 4 S py
Vector 110 Occ=0.000000D+00 E= 1.737607D+01
MO Center= 1.0D+00, -7.3D-01, -9.3D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.911925 4 S py 80 -0.795210 4 S py
84 -0.786924 4 S pz 82 -0.696025 4 S px
81 0.686017 4 S pz 86 -0.671557 4 S py
79 0.607047 4 S px 89 0.603751 4 S py
87 0.580388 4 S pz 85 0.511130 4 S px
Vector 111 Occ=0.000000D+00 E= 1.751852D+01
MO Center= 1.0D+00, -7.2D-01, -9.3D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.147173 4 S pz 81 -0.989293 4 S pz
94 -0.975315 4 S s 45 -0.922018 2 C s
87 -0.907263 4 S pz 90 0.871514 4 S pz
78 0.858436 4 S s 49 0.807936 2 C s
82 -0.655960 4 S px 79 0.565890 4 S px
Vector 112 Occ=0.000000D+00 E= 2.360283D+01
MO Center= 3.0D-01, -1.8D-01, 6.9D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.202735 2 C s 36 2.026632 2 C s
64 -0.715395 3 H s 41 0.675651 2 C s
48 0.383501 2 C pz 49 0.351542 2 C s
94 -0.288070 4 S s 72 0.260316 3 H pz
44 0.258320 2 C pz 52 -0.217480 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.585416D+01
MO Center= -1.4D+00, 2.5D-01, 4.1D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.314256 1 Cl py 8 3.282984 1 Cl py
14 -2.336056 1 Cl py 17 1.228633 1 Cl py
10 0.909016 1 Cl px 7 0.900463 1 Cl px
13 -0.641138 1 Cl px 20 -0.595201 1 Cl py
16 0.338395 1 Cl px 24 0.316467 1 Cl py
Vector 114 Occ=0.000000D+00 E= 2.600016D+01
MO Center= -1.4D+00, 2.5D-01, 4.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.447330 1 Cl pz 9 3.419582 1 Cl pz
15 -2.459068 1 Cl pz 18 1.346402 1 Cl pz
21 -0.662999 1 Cl pz 25 0.386205 1 Cl pz
22 0.373442 1 Cl s 49 -0.374097 2 C s
11 0.258985 1 Cl py 8 0.256840 1 Cl py
Vector 115 Occ=0.000000D+00 E= 2.696080D+01
MO Center= -1.3D+00, 2.4D-01, 4.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.418910 1 Cl px 10 3.415332 1 Cl px
13 -2.640126 1 Cl px 16 1.891542 1 Cl px
6 1.305589 1 Cl s 45 -1.309124 2 C s
8 -0.926145 1 Cl py 11 -0.925211 1 Cl py
49 0.819562 2 C s 46 0.719488 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884671D+02
MO Center= 1.0D+00, -7.2D-01, -9.4D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880687 4 S s 73 -1.538494 4 S s
75 -1.364806 4 S s 76 0.908871 4 S s
77 -0.404759 4 S s 78 0.220411 4 S s
94 -0.208742 4 S s 111 0.123910 5 H s
96 -0.077689 4 S py 109 0.073218 5 H s
Vector 117 Occ=0.000000D+00 E= 2.150994D+02
MO Center= -1.4D+00, 2.5D-01, 4.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918822 1 Cl s 1 -1.542330 1 Cl s
3 -1.457407 1 Cl s 4 0.997373 1 Cl s
5 -0.471200 1 Cl s 6 0.407899 1 Cl s
22 -0.394318 1 Cl s 49 0.288245 2 C s
45 -0.177415 2 C s 23 -0.155832 1 Cl px
center of mass
--------------
x = -0.24722272 y = -0.37677831 z = -0.16913885
moments of inertia (a.u.)
------------------
213.604149571803 135.855862950189 169.944820343429
135.855862950189 509.869310521826 -76.819124880940
169.944820343429 -76.819124880940 410.958592982286
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.216897 3.676915 3.676915 -7.570728
1 0 1 0 0.569206 7.913201 7.913201 -15.257195
1 0 0 1 0.035211 3.597286 3.597286 -7.159362
2 2 0 0 -33.687461 -105.655273 -105.655273 177.623084
2 1 1 0 0.990827 32.241735 32.241735 -63.492644
2 1 0 1 2.342797 41.659277 41.659277 -80.975757
2 0 2 0 -32.250332 -33.405175 -33.405175 34.560017
2 0 1 1 0.120493 -19.775766 -19.775766 39.672025
2 0 0 2 -31.465578 -59.608003 -59.608003 87.750428
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 12.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.587625 0.473892 0.774041 0.010775 -0.003659 -0.013441
2 C 0.572135 -0.340162 1.295554 -0.017271 0.025812 0.032678
3 H 1.600873 -0.161785 3.049067 0.002842 -0.006788 0.000524
4 S 1.915971 -1.360101 -1.766638 0.011605 -0.010622 -0.036172
5 H 0.729677 0.651021 -2.874250 -0.007951 -0.004743 0.016410
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.67 |
----------------------------------------
| WALL | 0.00 | 4.67 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -897.27130609 -3.4D-03 0.02320 0.01263 0.19637 0.36393 245.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.74859 -0.00908
2 Stretch 2 3 1.07995 0.00129
3 Stretch 2 4 1.85009 0.02320
4 Stretch 4 5 1.36756 -0.00707
5 Bend 1 2 3 126.59100 0.01022
6 Bend 1 2 4 107.52906 -0.01592
7 Bend 2 4 5 88.39106 -0.02222
8 Bend 3 2 4 125.75427 0.00571
9 Torsion 1 2 4 5 43.63669 -0.00418
10 Torsion 3 2 4 5 -132.49869 -0.00456
Restricting large step in mode 1 eval= 1.8D-03 step=-6.6D+00 new=-3.0D-01
Restricting large step in mode 2 eval= 4.3D-03 step= 7.1D-01 new= 3.0D-01
Restricting overall step due to large component. alpha= 0.84
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 12.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 245.1
Time prior to 1st pass: 245.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2697070136 -1.03D+03 9.01D-03 2.71D-02 245.9
d= 0,ls=0.0,diis 2 -897.2751204772 -5.41D-03 5.48D-03 2.31D-03 246.6
d= 0,ls=0.0,diis 3 -897.2752281424 -1.08D-04 2.07D-03 1.84D-03 247.4
d= 0,ls=0.0,diis 4 -897.2754742859 -2.46D-04 1.01D-03 1.46D-04 248.2
d= 0,ls=0.0,diis 5 -897.2754846389 -1.04D-05 5.68D-04 6.32D-05 249.0
d= 0,ls=0.0,diis 6 -897.2754939400 -9.30D-06 1.17D-04 3.24D-06 249.7
d= 0,ls=0.0,diis 7 -897.2754944698 -5.30D-07 1.25D-05 2.03D-07 250.5
d= 0,ls=0.0,diis 8 -897.2754945017 -3.19D-08 4.31D-06 8.04D-09 251.2
Total DFT energy = -897.275494501675
One electron energy = -1510.793223252740
Coulomb energy = 540.457393417206
Exchange-Corr. energy = -59.837168470860
Nuclear repulsion energy = 132.897503804719
Numeric. integr. density = 41.999999770552
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.005040D+02
MO Center= -1.3D+00, 2.5D-01, 3.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653731 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.784966D+01
MO Center= 9.9D-01, -7.2D-01, -8.8D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654013 4 S s 73 0.411092 4 S s
Vector 3 Occ=2.000000D+00 E=-9.704360D+00
MO Center= 2.9D-01, -2.5D-01, 6.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563444 2 C s 37 0.462429 2 C s
Vector 4 Occ=2.000000D+00 E=-8.996239D+00
MO Center= -1.3D+00, 2.5D-01, 3.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610184 1 Cl s 3 0.496195 1 Cl s
2 -0.326366 1 Cl s 1 -0.121765 1 Cl s
5 0.062754 1 Cl s 6 -0.030254 1 Cl s
22 0.029287 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.482502D+00
MO Center= 9.9D-01, -7.2D-01, -8.8D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592847 4 S s 75 0.515759 4 S s
74 -0.319546 4 S s 73 -0.119591 4 S s
77 0.057488 4 S s
Vector 6 Occ=2.000000D+00 E=-6.822047D+00
MO Center= -1.3D+00, 2.5D-01, 3.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.141417 1 Cl px 8 -0.381297 1 Cl py
10 0.307931 1 Cl px 9 0.262434 1 Cl pz
11 -0.102867 1 Cl py 12 0.070793 1 Cl pz
13 0.050685 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.812516D+00
MO Center= -1.3D+00, 2.5D-01, 3.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.174305 1 Cl pz 7 -0.328629 1 Cl px
12 0.316718 1 Cl pz 8 -0.175543 1 Cl py
10 -0.088637 1 Cl px 15 0.051752 1 Cl pz
11 -0.047342 1 Cl py
Vector 8 Occ=2.000000D+00 E=-6.812045D+00
MO Center= -1.3D+00, 2.5D-01, 3.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.158271 1 Cl py 7 0.326129 1 Cl px
11 0.312387 1 Cl py 9 0.264394 1 Cl pz
10 0.087956 1 Cl px 12 0.071309 1 Cl pz
14 0.051012 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.505106D+00
MO Center= 9.9D-01, -7.2D-01, -8.8D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.615149 4 S pz 83 -0.345764 4 S py
81 0.328728 4 S pz 80 -0.184729 4 S py
87 0.054161 4 S pz 82 0.038227 4 S px
86 -0.030097 4 S py
Vector 10 Occ=2.000000D+00 E=-5.501010D+00
MO Center= 9.9D-01, -7.2D-01, -8.9D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.490816 4 S py 82 -0.409478 4 S px
84 0.301205 4 S pz 80 0.262370 4 S py
79 -0.218910 4 S px 81 0.161053 4 S pz
86 0.042954 4 S py 85 -0.036060 4 S px
87 0.026694 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.494418D+00
MO Center= 9.9D-01, -7.2D-01, -8.8D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.574817 4 S px 83 0.372938 4 S py
79 0.307353 4 S px 80 0.199393 4 S py
84 0.173843 4 S pz 81 0.092960 4 S pz
85 0.049278 4 S px 86 0.031790 4 S py
Vector 12 Occ=2.000000D+00 E=-6.044956D-01
MO Center= -7.6D-01, 7.5D-02, 3.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.510406 1 Cl s 6 0.476767 1 Cl s
4 -0.340026 1 Cl s 41 0.213533 2 C s
3 -0.184131 1 Cl s 77 0.149518 4 S s
22 -0.115743 1 Cl s 78 0.099233 4 S s
2 0.090949 1 Cl s 76 -0.086476 4 S s
Vector 13 Occ=2.000000D+00 E=-4.813627D-01
MO Center= 4.4D-01, -3.6D-01, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.539399 4 S s 78 0.344554 4 S s
76 -0.302066 4 S s 5 -0.272705 1 Cl s
6 -0.265445 1 Cl s 75 -0.179447 4 S s
4 0.177247 1 Cl s 41 0.138359 2 C s
3 0.096392 1 Cl s 45 0.093026 2 C s
Vector 14 Occ=2.000000D+00 E=-3.305359D-01
MO Center= 1.2D-01, -1.1D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.362286 2 C s 77 -0.251242 4 S s
45 0.243699 2 C s 6 -0.232918 1 Cl s
5 -0.200897 1 Cl s 78 -0.191806 4 S s
64 0.167635 3 H s 16 0.159543 1 Cl px
76 0.135518 4 S s 37 -0.133331 2 C s
Vector 15 Occ=2.000000D+00 E=-2.133302D-01
MO Center= -2.6D-01, -4.6D-02, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.329266 1 Cl px 7 -0.214876 1 Cl px
42 -0.182422 2 C px 64 -0.170841 3 H s
6 -0.160480 1 Cl s 13 0.157235 1 Cl px
19 0.152826 1 Cl px 88 -0.134487 4 S px
38 -0.123189 2 C px 77 -0.120624 4 S s
Vector 16 Occ=2.000000D+00 E=-1.845422D-01
MO Center= 4.3D-01, -2.3D-01, -2.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.308224 4 S pz 109 -0.177581 5 H s
44 -0.164349 2 C pz 89 -0.164420 4 S py
87 0.160698 4 S pz 64 -0.131146 3 H s
43 -0.116671 2 C py 108 -0.116323 5 H s
40 -0.115329 2 C pz 84 -0.115048 4 S pz
Vector 17 Occ=2.000000D+00 E=-1.512863D-01
MO Center= 3.2D-02, -2.9D-01, -2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.283748 1 Cl pz 78 0.242065 4 S s
89 -0.227453 4 S py 77 0.206791 4 S s
9 -0.177723 1 Cl pz 17 -0.176243 1 Cl py
21 0.161973 1 Cl pz 90 -0.143420 4 S pz
88 0.139833 4 S px 42 -0.138715 2 C px
Vector 18 Occ=2.000000D+00 E=-1.124856D-01
MO Center= -7.1D-01, 3.2D-02, 2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.420432 1 Cl py 8 -0.261252 1 Cl py
20 0.259072 1 Cl py 16 0.203701 1 Cl px
14 0.193387 1 Cl py 88 0.140975 4 S px
7 -0.127671 1 Cl px 19 0.120819 1 Cl px
78 0.120855 4 S s 109 -0.107102 5 H s
Vector 19 Occ=2.000000D+00 E=-7.553594D-02
MO Center= -4.9D-01, -1.2D-01, 3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.434975 1 Cl pz 21 0.312936 1 Cl pz
9 -0.270216 1 Cl pz 89 0.243773 4 S py
15 0.203547 1 Cl pz 90 0.165841 4 S pz
22 -0.130100 1 Cl s 86 0.125838 4 S py
16 -0.121307 1 Cl px 92 0.115656 4 S py
Vector 20 Occ=2.000000D+00 E=-3.298692D-02
MO Center= 6.1D-01, -4.7D-01, -5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.441525 4 S px 91 0.272387 4 S px
89 0.236724 4 S py 85 0.217314 4 S px
17 -0.212583 1 Cl py 20 -0.155174 1 Cl py
82 -0.151367 4 S px 92 0.141508 4 S py
8 0.131738 1 Cl py 18 -0.116924 1 Cl pz
Vector 21 Occ=2.000000D+00 E= 7.682693D-02
MO Center= 2.2D-01, -2.6D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.622090 5 H s 94 -0.533397 4 S s
51 -0.435663 2 C py 47 -0.363527 2 C py
43 -0.302917 2 C py 39 -0.200842 2 C py
49 -0.200932 2 C s 66 0.201410 3 H s
95 0.188937 4 S px 88 0.168228 4 S px
Vector 22 Occ=0.000000D+00 E= 1.161474D-01
MO Center= 8.9D-01, 3.7D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.388851 4 S s 66 -2.936686 3 H s
111 -2.519155 5 H s 52 1.671797 2 C pz
22 1.149173 1 Cl s 96 1.010242 4 S py
95 -0.912493 4 S px 50 0.758565 2 C px
23 0.441904 1 Cl px 25 -0.251429 1 Cl pz
Vector 23 Occ=0.000000D+00 E= 1.258308D-01
MO Center= 8.5D-01, 1.6D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.384815 2 C s 66 -3.461734 3 H s
94 -2.253421 4 S s 111 2.226597 5 H s
96 -0.815862 4 S py 52 0.750158 2 C pz
50 0.743301 2 C px 97 -0.469309 4 S pz
95 0.437295 4 S px 23 -0.433556 1 Cl px
Vector 24 Occ=0.000000D+00 E= 1.457411D-01
MO Center= -1.5D+00, 3.9D-01, 4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.137466 1 Cl s 49 -3.885523 2 C s
23 2.103943 1 Cl px 50 2.069914 2 C px
66 -1.528946 3 H s 52 1.167356 2 C pz
111 1.039302 5 H s 24 -0.837153 1 Cl py
96 -0.334462 4 S py 110 0.276113 5 H s
Vector 25 Occ=0.000000D+00 E= 1.501919D-01
MO Center= 1.2D+00, -5.3D-01, -1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.932182 4 S s 97 2.105478 4 S pz
66 -2.071653 3 H s 52 1.733253 2 C pz
49 -1.463134 2 C s 95 -1.433347 4 S px
111 0.904941 5 H s 22 -0.744663 1 Cl s
51 0.705119 2 C py 23 -0.566018 1 Cl px
Vector 26 Occ=0.000000D+00 E= 1.680687D-01
MO Center= 8.7D-01, -1.2D+00, -8.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.991877 4 S s 66 -1.672895 3 H s
96 -1.578212 4 S py 52 1.382978 2 C pz
92 0.809104 4 S py 97 0.701943 4 S pz
51 0.677106 2 C py 23 -0.457672 1 Cl px
25 -0.389366 1 Cl pz 65 -0.377917 3 H s
Vector 27 Occ=0.000000D+00 E= 1.805346D-01
MO Center= 1.2D+00, -8.3D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.807843 4 S pz 95 1.759706 4 S px
94 1.309531 4 S s 50 -1.298859 2 C px
22 -1.281931 1 Cl s 66 -1.140476 3 H s
91 -0.835272 4 S px 23 -0.625525 1 Cl px
49 0.540100 2 C s 51 0.455106 2 C py
Vector 28 Occ=0.000000D+00 E= 2.053500D-01
MO Center= -2.2D-01, 6.6D-02, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.446890 2 C s 22 -1.691057 1 Cl s
50 -1.315758 2 C px 111 -1.189054 5 H s
97 -1.068112 4 S pz 24 0.966967 1 Cl py
25 0.782944 1 Cl pz 93 0.716961 4 S pz
110 0.658277 5 H s 52 -0.644823 2 C pz
Vector 29 Occ=0.000000D+00 E= 2.059133D-01
MO Center= -4.5D-01, 3.8D-02, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.492697 4 S s 52 2.195364 2 C pz
49 -1.989154 2 C s 66 -1.956594 3 H s
96 1.777787 4 S py 111 -1.431057 5 H s
24 -1.122849 1 Cl py 93 0.649861 4 S pz
23 -0.496660 1 Cl px 50 -0.463930 2 C px
Vector 30 Occ=0.000000D+00 E= 2.161400D-01
MO Center= -3.4D-01, -6.8D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.984326 5 H s 94 -3.381665 4 S s
22 -2.551859 1 Cl s 97 1.996731 4 S pz
50 -1.528170 2 C px 52 -1.372417 2 C pz
25 1.192348 1 Cl pz 93 -1.161456 4 S pz
49 1.051247 2 C s 96 -1.027049 4 S py
Vector 31 Occ=0.000000D+00 E= 2.236712D-01
MO Center= 3.3D-01, -1.1D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.046835 4 S s 22 -3.395808 1 Cl s
51 2.218164 2 C py 50 -2.197883 2 C px
97 1.797378 4 S pz 110 -1.113704 5 H s
49 -0.790594 2 C s 24 -0.613629 1 Cl py
92 0.594829 4 S py 95 -0.587154 4 S px
Vector 32 Occ=0.000000D+00 E= 2.303351D-01
MO Center= -1.7D-01, -6.5D-02, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.039364 1 Cl s 50 2.867408 2 C px
25 1.931907 1 Cl pz 49 -1.664191 2 C s
52 -1.602691 2 C pz 95 -1.198494 4 S px
93 -0.843682 4 S pz 51 -0.679208 2 C py
78 -0.632698 4 S s 19 0.604696 1 Cl px
Vector 33 Occ=0.000000D+00 E= 2.370248D-01
MO Center= 2.4D-01, 1.6D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.643666 4 S s 49 -6.540509 2 C s
52 5.228155 2 C pz 66 -4.621688 3 H s
22 3.209576 1 Cl s 97 2.167127 4 S pz
110 -1.713176 5 H s 45 -1.045164 2 C s
92 1.016298 4 S py 91 -0.982242 4 S px
Vector 34 Occ=0.000000D+00 E= 2.513827D-01
MO Center= 1.9D-01, -2.6D-01, -7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 13.098704 4 S s 49 -6.600690 2 C s
111 -5.385610 5 H s 52 3.611577 2 C pz
96 3.488824 4 S py 95 -2.186488 4 S px
78 -1.390415 4 S s 24 1.338431 1 Cl py
97 1.269247 4 S pz 66 -1.190235 3 H s
Vector 35 Occ=0.000000D+00 E= 2.600259D-01
MO Center= -4.0D-01, -3.3D-01, 9.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.496540 2 C s 94 -11.833368 4 S s
22 -5.975175 1 Cl s 52 -5.193916 2 C pz
66 2.821858 3 H s 97 -2.803060 4 S pz
95 2.654985 4 S px 50 -2.605911 2 C px
23 -1.828463 1 Cl px 25 -1.332295 1 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.716407D-01
MO Center= 8.1D-01, 6.6D-02, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.206501 2 C s 66 -7.372581 3 H s
52 4.068973 2 C pz 50 2.572296 2 C px
51 1.775585 2 C py 94 -1.622150 4 S s
65 -1.422034 3 H s 93 -0.970950 4 S pz
111 0.917650 5 H s 24 -0.844855 1 Cl py
Vector 37 Occ=0.000000D+00 E= 2.762326D-01
MO Center= 4.5D-01, -6.2D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.122509 2 C s 94 -7.864537 4 S s
22 -6.073339 1 Cl s 52 -4.074184 2 C pz
97 -3.629500 4 S pz 23 -1.837550 1 Cl px
51 -1.289595 2 C py 24 1.198425 1 Cl py
45 -1.185064 2 C s 111 -0.824338 5 H s
Vector 38 Occ=0.000000D+00 E= 3.110788D-01
MO Center= -6.6D-01, 1.1D-02, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.941014 1 Cl s 94 -8.233141 4 S s
50 5.671433 2 C px 23 4.085176 1 Cl px
49 -3.743625 2 C s 97 -2.574193 4 S pz
51 -2.226087 2 C py 52 -1.930746 2 C pz
6 -1.395308 1 Cl s 24 -1.247784 1 Cl py
Vector 39 Occ=0.000000D+00 E= 3.396421D-01
MO Center= 5.7D-01, -2.1D-01, 8.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -4.632688 3 H s 52 4.514834 2 C pz
66 -4.003988 3 H s 49 3.010637 2 C s
94 2.761192 4 S s 50 1.882369 2 C px
48 1.521790 2 C pz 45 1.509419 2 C s
51 1.433076 2 C py 91 -1.189988 4 S px
Vector 40 Occ=0.000000D+00 E= 4.354935D-01
MO Center= 1.3D+00, -9.6D-01, -8.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.190667 4 S s 92 2.088547 4 S py
96 -2.021789 4 S py 95 1.580737 4 S px
91 -1.481349 4 S px 65 1.030664 3 H s
111 0.933493 5 H s 49 0.855524 2 C s
52 -0.820312 2 C pz 45 -0.584966 2 C s
Vector 41 Occ=0.000000D+00 E= 4.604843D-01
MO Center= 7.5D-01, -7.5D-01, -1.0D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.134948 4 S s 93 2.780863 4 S pz
49 -2.450051 2 C s 52 1.957202 2 C pz
92 1.277284 4 S py 97 -1.081858 4 S pz
111 -0.940208 5 H s 45 -0.906130 2 C s
78 0.837235 4 S s 90 -0.725480 4 S pz
Vector 42 Occ=0.000000D+00 E= 4.674464D-01
MO Center= 9.6D-01, -6.4D-01, -8.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.463938 4 S s 49 -2.185154 2 C s
91 -2.009829 4 S px 92 -1.412799 4 S py
96 1.407109 4 S py 95 1.242745 4 S px
50 -1.108566 2 C px 65 1.104027 3 H s
93 0.901454 4 S pz 19 -0.712067 1 Cl px
Vector 43 Occ=0.000000D+00 E= 4.880312D-01
MO Center= 1.7D-01, -2.0D-01, -3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.669927 2 C s 22 -2.256671 1 Cl s
65 -1.712095 3 H s 91 -1.230369 4 S px
66 -1.138324 3 H s 23 -1.086338 1 Cl px
94 -0.878715 4 S s 110 0.819406 5 H s
95 0.747127 4 S px 52 0.676143 2 C pz
Vector 44 Occ=0.000000D+00 E= 5.094218D-01
MO Center= 5.5D-01, -3.6D-01, -6.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.288799 2 C s 22 -3.540664 1 Cl s
94 -3.364155 4 S s 52 -1.382338 2 C pz
50 -1.110231 2 C px 111 1.094882 5 H s
110 -1.016106 5 H s 93 -0.980646 4 S pz
23 -0.902848 1 Cl px 95 0.832802 4 S px
Vector 45 Occ=0.000000D+00 E= 5.220597D-01
MO Center= 3.9D-01, -2.4D-01, -4.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.397960 4 S s 110 -2.521701 5 H s
52 2.438013 2 C pz 66 -2.325428 3 H s
22 2.020737 1 Cl s 49 -1.751925 2 C s
50 1.592267 2 C px 65 -1.272419 3 H s
97 1.217088 4 S pz 93 -1.177779 4 S pz
Vector 46 Occ=0.000000D+00 E= 5.393019D-01
MO Center= 8.1D-03, -2.8D-01, -3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.121821 2 C s 110 2.364270 5 H s
94 -1.483805 4 S s 97 -1.337310 4 S pz
93 1.228456 4 S pz 92 -1.201746 4 S py
111 -1.088156 5 H s 20 -0.933631 1 Cl py
65 -0.905150 3 H s 22 -0.694380 1 Cl s
Vector 47 Occ=0.000000D+00 E= 5.521586D-01
MO Center= -1.2D+00, 2.3D-01, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.550058 2 C s 19 -2.296934 1 Cl px
65 -2.016118 3 H s 52 1.908260 2 C pz
66 -1.686449 3 H s 23 1.207589 1 Cl px
49 1.031284 2 C s 94 1.032425 4 S s
93 -0.981830 4 S pz 6 -0.851383 1 Cl s
Vector 48 Occ=0.000000D+00 E= 5.746183D-01
MO Center= -6.8D-01, 1.4D-02, 2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.755800 2 C s 66 -2.011013 3 H s
52 1.996830 2 C pz 65 -1.705268 3 H s
110 1.478246 5 H s 94 -1.368639 4 S s
50 1.154592 2 C px 24 -1.041437 1 Cl py
92 -0.957173 4 S py 22 0.851233 1 Cl s
Vector 49 Occ=0.000000D+00 E= 5.866624D-01
MO Center= -1.0D+00, 1.2D-01, 1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.410317 2 C s 94 -2.773905 4 S s
21 -1.451513 1 Cl pz 19 -1.144806 1 Cl px
25 1.149828 1 Cl pz 22 -1.088018 1 Cl s
46 -1.087201 2 C px 52 -0.964066 2 C pz
20 0.898476 1 Cl py 97 -0.886813 4 S pz
Vector 50 Occ=0.000000D+00 E= 6.078928D-01
MO Center= -8.8D-01, 1.2D-02, 5.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.115526 2 C pz 66 -3.054971 3 H s
22 2.905838 1 Cl s 94 2.670692 4 S s
49 -2.647145 2 C s 50 1.643869 2 C px
21 -1.541925 1 Cl pz 65 -1.207645 3 H s
97 1.093793 4 S pz 111 0.889741 5 H s
Vector 51 Occ=0.000000D+00 E= 6.239511D-01
MO Center= -4.2D-01, 7.4D-03, -3.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.693343 4 S s 52 1.607905 2 C pz
66 -1.383297 3 H s 49 -1.098431 2 C s
65 -0.965452 3 H s 111 -0.779414 5 H s
96 0.717399 4 S py 78 -0.621580 4 S s
50 0.605077 2 C px 32 -0.583073 1 Cl d -1
Vector 52 Occ=0.000000D+00 E= 6.316322D-01
MO Center= -9.5D-01, 1.6D-01, 3.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.517405 1 Cl py 22 -0.924884 1 Cl s
24 -0.874376 1 Cl py 110 0.809099 5 H s
66 0.777710 3 H s 17 -0.742019 1 Cl py
52 -0.692281 2 C pz 50 -0.571160 2 C px
78 -0.498406 4 S s 23 -0.495618 1 Cl px
Vector 53 Occ=0.000000D+00 E= 6.509191D-01
MO Center= -3.7D-01, -1.3D-01, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.853703 1 Cl s 46 2.449478 2 C px
19 1.774598 1 Cl px 49 -1.424562 2 C s
94 -1.310876 4 S s 93 -1.271339 4 S pz
6 1.027804 1 Cl s 65 -0.954343 3 H s
50 0.895408 2 C px 111 0.856757 5 H s
Vector 54 Occ=0.000000D+00 E= 6.816779D-01
MO Center= 5.7D-01, -4.4D-02, 4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.696521 3 H s 111 2.221593 5 H s
48 -2.117023 2 C pz 46 -1.346093 2 C px
49 -1.327768 2 C s 94 -1.310873 4 S s
110 -1.316370 5 H s 97 1.180044 4 S pz
93 -1.115796 4 S pz 22 -0.888973 1 Cl s
Vector 55 Occ=0.000000D+00 E= 7.305106D-01
MO Center= 4.9D-01, -2.2D-01, 8.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.201747 3 H s 47 -1.700175 2 C py
45 -1.356998 2 C s 51 0.991749 2 C py
48 -0.820965 2 C pz 78 -0.796924 4 S s
43 0.747614 2 C py 96 -0.696284 4 S py
52 -0.688014 2 C pz 97 0.677782 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.528286D-01
MO Center= 4.8D-01, -1.7D-01, 5.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.785915 4 S s 78 -2.979505 4 S s
48 -2.291148 2 C pz 65 1.891867 3 H s
111 -1.395218 5 H s 50 -1.227512 2 C px
110 1.220813 5 H s 49 -1.207451 2 C s
22 -1.154161 1 Cl s 77 0.930439 4 S s
Vector 57 Occ=0.000000D+00 E= 7.787307D-01
MO Center= -2.1D-02, -1.7D-01, 1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.623585 4 S s 94 -2.385227 4 S s
111 1.553250 5 H s 48 1.540263 2 C pz
21 -1.438544 1 Cl pz 49 -1.267461 2 C s
45 1.080541 2 C s 25 1.002141 1 Cl pz
22 0.955495 1 Cl s 50 0.864771 2 C px
Vector 58 Occ=0.000000D+00 E= 8.160801D-01
MO Center= 7.1D-01, -3.5D-01, 2.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.846833 2 C s 49 -3.628182 2 C s
64 -1.951804 3 H s 46 1.537149 2 C px
48 1.528801 2 C pz 97 1.406767 4 S pz
66 1.321807 3 H s 94 1.122657 4 S s
50 -1.090193 2 C px 93 -0.973492 4 S pz
Vector 59 Occ=0.000000D+00 E= 8.870324D-01
MO Center= 2.3D-01, -3.0D-01, 4.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.252114 4 S s 45 3.789299 2 C s
49 -3.355989 2 C s 22 -2.232056 1 Cl s
52 1.975627 2 C pz 78 -1.856994 4 S s
97 1.659250 4 S pz 50 -1.232882 2 C px
46 1.064670 2 C px 6 1.040340 1 Cl s
Vector 60 Occ=0.000000D+00 E= 8.923387D-01
MO Center= 4.0D-04, -5.0D-02, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.261265 2 C s 22 -2.201660 1 Cl s
48 -2.144077 2 C pz 64 1.925791 3 H s
66 -1.481775 3 H s 45 -1.307092 2 C s
46 -0.998307 2 C px 47 -0.770411 2 C py
78 -0.769508 4 S s 41 0.692133 2 C s
Vector 61 Occ=0.000000D+00 E= 9.372102D-01
MO Center= 3.7D-01, -2.4D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.432615 4 S s 22 -1.928445 1 Cl s
49 1.729796 2 C s 77 -1.379672 4 S s
91 -1.000963 4 S px 45 -0.807859 2 C s
50 -0.768239 2 C px 111 0.760919 5 H s
6 0.702323 1 Cl s 52 0.699677 2 C pz
Vector 62 Occ=0.000000D+00 E= 9.407086D-01
MO Center= 7.9D-02, -2.8D-01, 8.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.363789 2 C s 22 -3.037948 1 Cl s
94 -2.777272 4 S s 45 -2.337690 2 C s
52 -2.012227 2 C pz 50 -1.452805 2 C px
48 1.356987 2 C pz 6 1.316432 1 Cl s
66 1.218142 3 H s 46 1.190128 2 C px
Vector 63 Occ=0.000000D+00 E= 9.869645D-01
MO Center= 5.4D-01, -3.0D-01, -8.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.451420 4 S s 45 -2.864759 2 C s
49 2.505231 2 C s 94 -2.497454 4 S s
77 -1.616220 4 S s 92 1.309136 4 S py
96 -1.181113 4 S py 64 1.039288 3 H s
109 -1.002005 5 H s 111 0.945068 5 H s
Vector 64 Occ=0.000000D+00 E= 1.023535D+00
MO Center= 4.6D-01, -9.3D-02, -9.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.122417 4 S s 45 -1.451931 2 C s
94 -1.389925 4 S s 22 1.274407 1 Cl s
48 1.203125 2 C pz 47 -1.010296 2 C py
92 0.871399 4 S py 91 -0.804235 4 S px
96 -0.741023 4 S py 77 -0.702145 4 S s
Vector 65 Occ=0.000000D+00 E= 1.072096D+00
MO Center= 3.1D-01, -5.8D-02, -2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.603263 2 C s 22 -1.865888 1 Cl s
94 -1.057337 4 S s 78 -0.972871 4 S s
6 0.928908 1 Cl s 46 0.894772 2 C px
52 -0.827102 2 C pz 93 -0.718361 4 S pz
117 0.674935 5 H pz 58 -0.624744 2 C d -2
Vector 66 Occ=0.000000D+00 E= 1.092785D+00
MO Center= 7.6D-02, -1.4D-01, 7.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.574921 1 Cl s 49 -1.998367 2 C s
48 -1.472769 2 C pz 46 1.123207 2 C px
23 0.971782 1 Cl px 78 -0.922414 4 S s
5 0.881339 1 Cl s 70 -0.694954 3 H px
6 -0.654579 1 Cl s 62 -0.631890 2 C d 2
Vector 67 Occ=0.000000D+00 E= 1.169928D+00
MO Center= -7.4D-03, -4.9D-02, 4.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.645886 1 Cl s 5 1.181524 1 Cl s
45 -1.088325 2 C s 94 -0.949358 4 S s
23 0.905540 1 Cl px 46 0.898123 2 C px
49 -0.834034 2 C s 50 0.815485 2 C px
59 -0.798739 2 C d -1 6 -0.742434 1 Cl s
Vector 68 Occ=0.000000D+00 E= 1.246312D+00
MO Center= 4.9D-01, -2.8D-01, 5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.172108 2 C s 78 -3.610553 4 S s
48 -1.983087 2 C pz 46 1.520197 2 C px
93 -1.441695 4 S pz 49 -1.366815 2 C s
94 1.204513 4 S s 64 -1.165420 3 H s
97 1.042470 4 S pz 90 -1.011409 4 S pz
Vector 69 Occ=0.000000D+00 E= 1.331868D+00
MO Center= 9.0D-02, -7.1D-03, 3.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.911838 4 S s 94 -2.226571 4 S s
6 -2.065510 1 Cl s 48 1.968365 2 C pz
46 -1.396066 2 C px 45 -1.306104 2 C s
5 1.292598 1 Cl s 71 -1.056350 3 H py
52 -1.029930 2 C pz 19 -0.972286 1 Cl px
Vector 70 Occ=0.000000D+00 E= 1.358490D+00
MO Center= 3.5D-01, -2.0D-01, 5.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.296574 3 H s 64 -1.803389 3 H s
49 -1.681977 2 C s 66 1.591109 3 H s
52 -1.546803 2 C pz 61 -1.296072 2 C d 1
60 1.049706 2 C d 0 50 -1.022042 2 C px
78 0.687606 4 S s 45 -0.627226 2 C s
Vector 71 Occ=0.000000D+00 E= 1.383636D+00
MO Center= -6.1D-01, 1.2D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.773758 1 Cl s 45 -5.067507 2 C s
46 2.957075 2 C px 49 2.826351 2 C s
22 -2.695632 1 Cl s 19 2.273612 1 Cl px
5 -1.987979 1 Cl s 78 1.790342 4 S s
23 -1.416400 1 Cl px 16 1.177868 1 Cl px
Vector 72 Occ=0.000000D+00 E= 1.448034D+00
MO Center= 3.2D-01, 1.7D-01, -9.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.763762 2 C s 110 -2.411136 5 H s
6 -2.158714 1 Cl s 49 -2.148083 2 C s
116 1.832835 5 H py 109 -1.741816 5 H s
48 -1.556391 2 C pz 90 -1.534325 4 S pz
22 1.475791 1 Cl s 89 1.357559 4 S py
Vector 73 Occ=0.000000D+00 E= 1.496125D+00
MO Center= 3.3D-01, -2.3D-01, 8.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.474659 4 S s 94 -2.045309 4 S s
49 1.964897 2 C s 90 1.963846 4 S pz
60 -1.856326 2 C d 0 45 -1.734688 2 C s
48 1.582034 2 C pz 61 -1.503482 2 C d 1
46 -1.460649 2 C px 52 -1.077094 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.610805D+00
MO Center= 7.1D-01, -1.0D-01, 1.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.732720 2 C s 64 -4.730489 3 H s
65 -3.131587 3 H s 48 2.549135 2 C pz
72 2.551342 3 H pz 70 1.646209 3 H px
44 1.570175 2 C pz 41 1.506201 2 C s
61 -1.485618 2 C d 1 46 1.370723 2 C px
Vector 75 Occ=0.000000D+00 E= 1.839750D+00
MO Center= 9.9D-01, -7.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.579179 4 S py 88 1.484240 4 S px
86 -1.286345 4 S py 85 -1.238646 4 S px
91 -0.969086 4 S px 92 -0.909240 4 S py
45 0.593584 2 C s 95 0.501335 4 S px
96 0.484284 4 S py 64 -0.454419 3 H s
Vector 76 Occ=0.000000D+00 E= 1.930911D+00
MO Center= 1.1D+00, -8.3D-01, -7.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.391539 4 S py 88 -1.900367 4 S px
109 -1.673990 5 H s 78 1.562778 4 S s
90 -1.475586 4 S pz 86 -1.263753 4 S py
85 1.091398 4 S px 87 0.900252 4 S pz
94 -0.864085 4 S s 116 0.839730 5 H py
Vector 77 Occ=0.000000D+00 E= 2.045915D+00
MO Center= 9.6D-01, -7.1D-01, -8.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.072359 4 S s 45 3.217023 2 C s
49 -2.985454 2 C s 78 -2.845849 4 S s
90 -2.731621 4 S pz 48 -1.596945 2 C pz
87 1.539187 4 S pz 52 1.463266 2 C pz
88 1.457644 4 S px 89 -0.876454 4 S py
Vector 78 Occ=0.000000D+00 E= 2.315116D+00
MO Center= 8.6D-01, -6.7D-01, -7.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.090785 2 C s 102 -0.849577 4 S d 2
107 0.699744 4 S d 2 22 -0.689299 1 Cl s
78 -0.579219 4 S s 109 0.518653 5 H s
99 -0.503785 4 S d -1 104 0.468098 4 S d -1
101 0.402839 4 S d 1 14 -0.349544 1 Cl py
Vector 79 Occ=0.000000D+00 E= 2.332799D+00
MO Center= 7.9D-01, -6.7D-01, -7.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.012622 5 H s 78 -0.892189 4 S s
98 -0.681542 4 S d -2 103 0.683672 4 S d -2
22 0.646780 1 Cl s 45 0.632937 2 C s
104 0.596021 4 S d -1 17 0.551973 1 Cl py
99 -0.553248 4 S d -1 14 -0.502759 1 Cl py
Vector 80 Occ=0.000000D+00 E= 2.363191D+00
MO Center= 6.1D-01, -5.2D-01, -5.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.240323 2 C s 65 -0.950783 3 H s
64 0.815563 3 H s 101 -0.683374 4 S d 1
106 0.625169 4 S d 1 66 -0.471326 3 H s
45 -0.465694 2 C s 46 0.457280 2 C px
102 -0.444157 4 S d 2 99 0.420471 4 S d -1
Vector 81 Occ=0.000000D+00 E= 2.389857D+00
MO Center= -1.0D+00, 9.5D-02, 2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.909790 1 Cl py 14 -1.734465 1 Cl py
20 -1.135863 1 Cl py 8 0.677139 1 Cl py
16 0.643167 1 Cl px 94 0.635289 4 S s
24 0.613261 1 Cl py 13 -0.582040 1 Cl px
19 -0.392878 1 Cl px 64 -0.344401 3 H s
Vector 82 Occ=0.000000D+00 E= 2.423201D+00
MO Center= -9.6D-01, 1.8D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.883727 1 Cl pz 15 -1.683401 1 Cl pz
21 -1.205490 1 Cl pz 25 0.701867 1 Cl pz
64 -0.691039 3 H s 49 -0.675911 2 C s
9 0.652006 1 Cl pz 111 0.504196 5 H s
22 0.501335 1 Cl s 45 0.409073 2 C s
Vector 83 Occ=0.000000D+00 E= 2.425900D+00
MO Center= 1.3D-01, -4.0D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.052054 2 C s 18 1.031442 1 Cl pz
45 0.978993 2 C s 15 -0.888547 1 Cl pz
78 -0.880366 4 S s 64 -0.875517 3 H s
109 0.869671 5 H s 94 0.794949 4 S s
103 0.773675 4 S d -2 89 -0.748603 4 S py
Vector 84 Occ=0.000000D+00 E= 2.485039D+00
MO Center= -4.0D-01, -2.6D-02, -1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.262284 2 C s 90 -1.227518 4 S pz
109 -1.217090 5 H s 52 1.002841 2 C pz
94 0.986016 4 S s 78 -0.737319 4 S s
105 -0.733437 4 S d 0 28 0.694608 1 Cl d 0
66 -0.688889 3 H s 104 -0.586291 4 S d -1
Vector 85 Occ=0.000000D+00 E= 2.504813D+00
MO Center= -1.0D+00, 1.3D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.859250 1 Cl px 27 0.703045 1 Cl d -1
13 -0.673883 1 Cl px 64 0.591627 3 H s
49 0.488551 2 C s 22 -0.477207 1 Cl s
32 -0.478528 1 Cl d -1 28 -0.469121 1 Cl d 0
110 -0.469801 5 H s 90 -0.445789 4 S pz
Vector 86 Occ=0.000000D+00 E= 2.522553D+00
MO Center= -1.0D+00, 1.4D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.459653 1 Cl s 49 1.387286 2 C s
16 1.350015 1 Cl px 13 -1.048207 1 Cl px
94 -0.798135 4 S s 19 -0.696178 1 Cl px
50 -0.673474 2 C px 78 -0.621010 4 S s
6 0.595227 1 Cl s 27 -0.518672 1 Cl d -1
Vector 87 Occ=0.000000D+00 E= 2.598643D+00
MO Center= -7.9D-01, 2.0D-01, 7.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.874214 2 C s 78 -1.521731 4 S s
48 -1.111390 2 C pz 90 -1.071175 4 S pz
109 -0.918748 5 H s 26 0.784613 1 Cl d -2
110 0.679796 5 H s 31 -0.634204 1 Cl d -2
16 -0.534717 1 Cl px 64 -0.529204 3 H s
Vector 88 Occ=0.000000D+00 E= 2.624940D+00
MO Center= -5.3D-01, -1.5D-01, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.212126 2 C s 78 -1.913727 4 S s
90 -1.613684 4 S pz 49 -1.508338 2 C s
48 -1.307447 2 C pz 22 1.274728 1 Cl s
30 -0.789131 1 Cl d 2 106 -0.785395 4 S d 1
93 -0.707060 4 S pz 109 -0.668323 5 H s
Vector 89 Occ=0.000000D+00 E= 2.653058D+00
MO Center= -5.5D-01, 2.5D-02, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.288084 3 H s 109 1.267604 5 H s
78 -0.701956 4 S s 29 -0.683427 1 Cl d 1
46 -0.682920 2 C px 49 0.594426 2 C s
34 0.590107 1 Cl d 1 89 -0.584948 4 S py
103 0.527914 4 S d -2 66 -0.519065 3 H s
Vector 90 Occ=0.000000D+00 E= 2.770872D+00
MO Center= 1.2D-01, 1.7D-01, -8.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.740048 5 H s 78 -2.026547 4 S s
94 1.381304 4 S s 108 -1.354346 5 H s
48 -0.992153 2 C pz 110 -0.968844 5 H s
89 -0.957720 4 S py 88 0.726947 4 S px
49 -0.693638 2 C s 64 0.619966 3 H s
Vector 91 Occ=0.000000D+00 E= 2.847474D+00
MO Center= -2.9D-01, -2.0D-02, 5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.574475 1 Cl s 64 -2.331731 3 H s
46 2.084653 2 C px 16 1.796535 1 Cl px
48 1.750405 2 C pz 45 -1.494494 2 C s
13 -1.069143 1 Cl px 109 1.055481 5 H s
66 0.996039 3 H s 63 0.885105 3 H s
Vector 92 Occ=0.000000D+00 E= 2.890688D+00
MO Center= 2.8D-01, -2.0D-01, 6.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.407499 2 C py 39 -1.154686 2 C py
47 -0.888655 2 C py 78 -0.787412 4 S s
64 0.781745 3 H s 109 0.767018 5 H s
89 -0.647644 4 S py 44 -0.582606 2 C pz
51 0.517050 2 C py 88 0.424813 4 S px
Vector 93 Occ=0.000000D+00 E= 2.983461D+00
MO Center= 1.0D-01, -8.3D-02, 7.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.800195 2 C s 64 -3.870039 3 H s
49 -3.614478 2 C s 6 -1.828494 1 Cl s
94 1.695307 4 S s 78 -1.637625 4 S s
72 1.298269 3 H pz 16 -1.267959 1 Cl px
90 -1.234842 4 S pz 63 1.113706 3 H s
Vector 94 Occ=0.000000D+00 E= 3.292956D+00
MO Center= 2.3D-01, -2.5D-01, 4.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.250377 1 Cl s 45 -1.822142 2 C s
16 1.666310 1 Cl px 44 -1.540567 2 C pz
42 1.343469 2 C px 64 1.167284 3 H s
90 -0.999214 4 S pz 49 0.926723 2 C s
43 -0.921270 2 C py 38 -0.856570 2 C px
Vector 95 Occ=0.000000D+00 E= 3.396140D+00
MO Center= 4.4D-01, -1.9D-01, 9.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.102876 3 H s 45 -1.309248 2 C s
65 -0.978820 3 H s 78 0.839762 4 S s
60 -0.772133 2 C d 0 52 0.740428 2 C pz
66 -0.701244 3 H s 61 0.689636 2 C d 1
42 -0.575878 2 C px 49 0.548068 2 C s
Vector 96 Occ=0.000000D+00 E= 3.463727D+00
MO Center= 3.5D-01, -2.1D-01, 6.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.096236 3 H s 6 1.037530 1 Cl s
53 -0.867337 2 C d -2 58 0.841481 2 C d -2
42 0.801303 2 C px 48 0.771778 2 C pz
46 0.679257 2 C px 49 -0.676606 2 C s
16 0.663843 1 Cl px 44 0.574799 2 C pz
Vector 97 Occ=0.000000D+00 E= 3.479462D+00
MO Center= 3.1D-01, -2.2D-01, 6.7D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.708686 2 C d 2 54 -0.594238 2 C d -1
64 -0.591176 3 H s 62 -0.575250 2 C d 2
59 0.525057 2 C d -1 6 0.499388 1 Cl s
49 -0.488582 2 C s 48 0.429851 2 C pz
53 0.423654 2 C d -2 94 0.412559 4 S s
Vector 98 Occ=0.000000D+00 E= 3.558172D+00
MO Center= 2.0D-01, -1.8D-01, 7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.545403 2 C px 44 1.492070 2 C pz
64 -1.228901 3 H s 6 1.151967 1 Cl s
16 1.097987 1 Cl px 49 0.889739 2 C s
72 0.860416 3 H pz 65 -0.782451 3 H s
38 -0.740033 2 C px 40 -0.663590 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.580593D+00
MO Center= 2.8D-01, -2.4D-01, 6.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.226224 3 H s 44 -1.841768 2 C pz
49 1.390092 2 C s 61 1.288723 2 C d 1
45 -1.121025 2 C s 42 -1.057486 2 C px
60 -0.851113 2 C d 0 40 0.820032 2 C pz
72 -0.703161 3 H pz 94 -0.564457 4 S s
Vector 100 Occ=0.000000D+00 E= 3.710417D+00
MO Center= 3.2D-01, -2.1D-01, 7.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.247897 4 S s 60 -1.072923 2 C d 0
46 -0.981145 2 C px 94 -0.896073 4 S s
48 0.850543 2 C pz 45 -0.826187 2 C s
55 0.771905 2 C d 0 61 -0.762624 2 C d 1
49 0.585912 2 C s 56 0.584630 2 C d 1
Vector 101 Occ=0.000000D+00 E= 3.910770D+00
MO Center= 3.6D-01, 3.6D-01, -1.4D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -0.901359 2 C s 113 -0.840708 5 H py
112 -0.834833 5 H px 22 0.830172 1 Cl s
48 0.652609 2 C pz 116 0.600814 5 H py
78 0.557126 4 S s 115 0.545698 5 H px
6 0.510138 1 Cl s 64 -0.446995 3 H s
Vector 102 Occ=0.000000D+00 E= 3.988719D+00
MO Center= 3.5D-01, 3.7D-01, -1.4D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.172198 4 S s 112 0.926243 5 H px
115 -0.780791 5 H px 113 -0.722257 5 H py
116 0.706736 5 H py 110 -0.500785 5 H s
114 -0.454206 5 H pz 89 0.435305 4 S py
48 0.382308 2 C pz 111 0.357742 5 H s
Vector 103 Occ=0.000000D+00 E= 4.077640D+00
MO Center= 6.8D-01, 4.0D-02, 8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.971173 3 H py 71 -0.779844 3 H py
114 0.562461 5 H pz 117 -0.484849 5 H pz
110 -0.475675 5 H s 48 -0.446025 2 C pz
47 0.371719 2 C py 69 -0.356664 3 H pz
116 0.298821 5 H py 90 -0.276806 4 S pz
Vector 104 Occ=0.000000D+00 E= 4.119168D+00
MO Center= 4.2D-01, 2.5D-01, -7.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.983033 5 H pz 114 -0.963929 5 H pz
110 0.895963 5 H s 116 -0.763791 5 H py
48 0.633459 2 C pz 113 0.585211 5 H py
22 -0.576265 1 Cl s 49 0.562413 2 C s
109 0.533402 5 H s 71 -0.504331 3 H py
Vector 105 Occ=0.000000D+00 E= 4.168961D+00
MO Center= 7.2D-01, -7.2D-02, 1.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.086072 2 C px 78 -0.981000 4 S s
67 0.962936 3 H px 70 -0.960450 3 H px
6 0.765618 1 Cl s 22 0.573891 1 Cl s
72 0.546879 3 H pz 69 -0.538513 3 H pz
47 -0.396665 2 C py 55 0.368828 2 C d 0
Vector 106 Occ=0.000000D+00 E= 4.892634D+00
MO Center= 6.6D-01, -1.1D-01, 1.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.963170 2 C s 65 -1.413624 3 H s
69 -1.073759 3 H pz 67 -0.657231 3 H px
72 0.631601 3 H pz 44 -0.622881 2 C pz
56 0.606162 2 C d 1 6 -0.568187 1 Cl s
52 0.482589 2 C pz 55 -0.475414 2 C d 0
Vector 107 Occ=0.000000D+00 E= 7.972830D+00
MO Center= 9.6D-01, -6.9D-01, -8.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.009963 4 S s 75 -2.550813 4 S s
77 -1.859249 4 S s 78 0.822431 4 S s
94 -0.699408 4 S s 111 0.536357 5 H s
74 0.452696 4 S s 89 -0.337387 4 S py
96 -0.325466 4 S py 88 0.297980 4 S px
Vector 108 Occ=0.000000D+00 E= 9.811917D+00
MO Center= -1.3D+00, 2.5D-01, 3.8D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.198318 1 Cl s 3 -2.675419 1 Cl s
5 -2.087147 1 Cl s 6 1.819160 1 Cl s
22 -1.773237 1 Cl s 49 1.315351 2 C s
45 -0.854393 2 C s 23 -0.684661 1 Cl px
50 -0.532741 2 C px 19 0.511971 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.728497D+01
MO Center= 9.9D-01, -7.2D-01, -8.8D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.005999 4 S px 83 0.920643 4 S py
79 -0.883647 4 S px 80 -0.808617 4 S py
85 -0.701917 4 S px 86 -0.643277 4 S py
88 0.448951 4 S px 89 0.423826 4 S py
91 -0.270436 4 S px 92 -0.222718 4 S py
Vector 110 Occ=0.000000D+00 E= 1.738437D+01
MO Center= 9.9D-01, -7.2D-01, -8.8D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.941084 4 S py 80 -0.820173 4 S py
84 -0.743268 4 S pz 82 -0.707045 4 S px
86 -0.697634 4 S py 81 0.647593 4 S pz
89 0.628387 4 S py 79 0.616361 4 S px
87 0.552573 4 S pz 85 0.521908 4 S px
Vector 111 Occ=0.000000D+00 E= 1.753731D+01
MO Center= 9.9D-01, -7.1D-01, -8.8D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.181683 4 S s 84 -1.174031 4 S pz
45 1.125697 2 C s 49 -1.037395 2 C s
81 1.011263 4 S pz 78 -0.994664 4 S s
90 -0.951285 4 S pz 87 0.937075 4 S pz
82 0.646491 4 S px 48 -0.555912 2 C pz
Vector 112 Occ=0.000000D+00 E= 2.361088D+01
MO Center= 2.9D-01, -2.4D-01, 6.7D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.202086 2 C s 36 2.025602 2 C s
64 -0.709800 3 H s 41 0.666340 2 C s
48 0.354444 2 C pz 49 0.344380 2 C s
94 -0.294217 4 S s 72 0.253510 3 H pz
44 0.228133 2 C pz 10 0.215709 1 Cl px
Vector 113 Occ=0.000000D+00 E= 2.586376D+01
MO Center= -1.3D+00, 2.5D-01, 3.8D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.267047 1 Cl py 8 3.236627 1 Cl py
14 -2.305460 1 Cl py 17 1.218554 1 Cl py
10 1.052225 1 Cl px 7 1.042414 1 Cl px
13 -0.742282 1 Cl px 20 -0.589105 1 Cl py
16 0.389530 1 Cl px 94 0.318655 4 S s
Vector 114 Occ=0.000000D+00 E= 2.601112D+01
MO Center= -1.3D+00, 2.5D-01, 3.9D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.440621 1 Cl pz 9 3.413400 1 Cl pz
15 -2.457603 1 Cl pz 18 1.353887 1 Cl pz
21 -0.659355 1 Cl pz 25 0.393950 1 Cl pz
49 -0.388900 2 C s 22 0.377617 1 Cl s
11 0.345534 1 Cl py 8 0.342731 1 Cl py
Vector 115 Occ=0.000000D+00 E= 2.702885D+01
MO Center= -1.3D+00, 2.4D-01, 3.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.382880 1 Cl px 10 3.376919 1 Cl px
13 -2.629447 1 Cl px 16 1.941547 1 Cl px
45 -1.598837 2 C s 6 1.475975 1 Cl s
8 -1.069136 1 Cl py 11 -1.067281 1 Cl py
49 1.039288 2 C s 14 0.830621 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.884827D+02
MO Center= 9.9D-01, -7.2D-01, -8.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880834 4 S s 73 -1.538525 4 S s
75 -1.365575 4 S s 76 0.910316 4 S s
77 -0.404944 4 S s 78 0.191315 4 S s
94 -0.168861 4 S s 111 0.118009 5 H s
96 -0.073150 4 S py 89 -0.065998 4 S py
Vector 117 Occ=0.000000D+00 E= 2.151100D+02
MO Center= -1.3D+00, 2.5D-01, 3.8D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918959 1 Cl s 1 -1.542359 1 Cl s
3 -1.458120 1 Cl s 4 0.998716 1 Cl s
5 -0.473177 1 Cl s 6 0.411121 1 Cl s
22 -0.409703 1 Cl s 49 0.301727 2 C s
45 -0.189773 2 C s 23 -0.156559 1 Cl px
center of mass
--------------
x = -0.22546485 y = -0.39328047 z = -0.15969907
moments of inertia (a.u.)
------------------
198.570056501349 132.039613957334 154.401702027774
132.039613957334 471.850908220395 -69.961427574306
154.401702027774 -69.961427574306 387.693877894360
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.255347 3.250634 3.250634 -6.756614
1 0 1 0 0.591746 8.226695 8.226695 -15.861644
1 0 0 1 0.235965 3.494610 3.494610 -6.753256
2 2 0 0 -33.510435 -99.688399 -99.688399 165.866364
2 1 1 0 1.301604 31.512092 31.512092 -61.722581
2 1 0 1 2.347242 37.934118 37.934118 -73.520995
2 0 2 0 -32.490236 -33.759738 -33.759738 35.029240
2 0 1 1 1.037492 -17.623631 -17.623631 36.284754
2 0 0 2 -32.111345 -55.968745 -55.968745 79.826145
Line search:
step= 0.84 grad=-7.4D-03 hess= 2.8D-03 energy= -897.275495 mode=downhill
new step= 1.29 predicted energy= -897.276072
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.28495603 0.24813069 0.36609893
2 C 6.0000 0.28774541 -0.28295667 0.65542025
3 H 1.0000 0.84558432 -0.02446281 1.55552130
4 S 16.0000 0.97369701 -0.71695339 -0.85663760
5 H 1.0000 0.35854003 0.38616632 -1.46757532
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 135.3209472724
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-6.3012981550 -16.2309867462 -6.5423301956
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 12.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 251.5
Time prior to 1st pass: 251.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2734385525 -1.03D+03 2.80D-03 8.34D-03 252.2
d= 0,ls=0.0,diis 2 -897.2749096919 -1.47D-03 1.80D-03 1.08D-03 252.9
d= 0,ls=0.0,diis 3 -897.2747105356 1.99D-04 3.17D-03 2.48D-03 253.6
d= 0,ls=0.0,diis 4 -897.2749770658 -2.67D-04 1.44D-03 3.91D-04 254.4
d= 0,ls=0.0,diis 5 -897.2750454445 -6.84D-05 8.23D-05 9.64D-06 255.1
d= 0,ls=0.0,diis 6 -897.2750467314 -1.29D-06 3.11D-05 6.10D-07 255.9
d= 0,ls=0.0,diis 7 -897.2750468210 -8.96D-08 5.25D-06 3.98D-08 256.6
Total DFT energy = -897.275046821015
One electron energy = -1515.604347572398
Coulomb energy = 542.869953872298
Exchange-Corr. energy = -59.861600393282
Nuclear repulsion energy = 135.320947272367
Numeric. integr. density = 42.000002409734
Total iterative time = 5.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.005041D+02
MO Center= -1.3D+00, 2.5D-01, 3.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653731 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.784640D+01
MO Center= 9.7D-01, -7.2D-01, -8.6D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654012 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.702461D+00
MO Center= 2.9D-01, -2.8D-01, 6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563408 2 C s 37 0.462406 2 C s
Vector 4 Occ=2.000000D+00 E=-8.996988D+00
MO Center= -1.3D+00, 2.5D-01, 3.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610160 1 Cl s 3 0.496177 1 Cl s
2 -0.326359 1 Cl s 1 -0.121762 1 Cl s
5 0.062829 1 Cl s 6 -0.030257 1 Cl s
22 0.029849 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.479929D+00
MO Center= 9.7D-01, -7.2D-01, -8.6D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592784 4 S s 75 0.515740 4 S s
74 -0.319537 4 S s 73 -0.119587 4 S s
77 0.057643 4 S s
Vector 6 Occ=2.000000D+00 E=-6.822673D+00
MO Center= -1.3D+00, 2.5D-01, 3.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.127153 1 Cl px 8 -0.413590 1 Cl py
10 0.304083 1 Cl px 9 0.274723 1 Cl pz
11 -0.111578 1 Cl py 12 0.074108 1 Cl pz
13 0.050093 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.813188D+00
MO Center= -1.3D+00, 2.5D-01, 3.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.111477 1 Cl pz 7 -0.399470 1 Cl px
8 -0.350423 1 Cl py 12 0.299773 1 Cl pz
10 -0.107744 1 Cl px 11 -0.094508 1 Cl py
15 0.049019 1 Cl pz
Vector 8 Occ=2.000000D+00 E=-6.812808D+00
MO Center= -1.3D+00, 2.5D-01, 3.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.106283 1 Cl py 9 0.454812 1 Cl pz
11 0.298366 1 Cl py 7 0.295070 1 Cl px
12 0.122665 1 Cl pz 10 0.079579 1 Cl px
14 0.048767 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.502536D+00
MO Center= 9.7D-01, -7.2D-01, -8.6D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.606765 4 S pz 83 -0.361065 4 S py
81 0.324242 4 S pz 80 -0.192892 4 S py
87 0.053563 4 S pz 86 -0.031453 4 S py
82 0.029333 4 S px
Vector 10 Occ=2.000000D+00 E=-5.498186D+00
MO Center= 9.7D-01, -7.2D-01, -8.6D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.486972 4 S py 82 -0.407952 4 S px
84 0.309327 4 S pz 80 0.260311 4 S py
79 -0.218093 4 S px 81 0.165402 4 S pz
86 0.042667 4 S py 85 -0.035991 4 S px
87 0.027501 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.491903D+00
MO Center= 9.7D-01, -7.2D-01, -8.6D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.576399 4 S px 83 0.363336 4 S py
79 0.308184 4 S px 80 0.194249 4 S py
84 0.188275 4 S pz 81 0.100674 4 S pz
85 0.049484 4 S px 86 0.031008 4 S py
Vector 12 Occ=2.000000D+00 E=-6.135248D-01
MO Center= -6.9D-01, 5.0D-02, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.498417 1 Cl s 6 0.463348 1 Cl s
4 -0.332358 1 Cl s 41 0.222880 2 C s
3 -0.179888 1 Cl s 77 0.161038 4 S s
22 -0.117785 1 Cl s 78 0.104010 4 S s
76 -0.093017 4 S s 2 0.088906 1 Cl s
Vector 13 Occ=2.000000D+00 E=-4.848806D-01
MO Center= 3.7D-01, -3.5D-01, -3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.527903 4 S s 78 0.332865 4 S s
76 -0.295982 4 S s 5 -0.292191 1 Cl s
6 -0.285131 1 Cl s 4 0.190117 1 Cl s
75 -0.175838 4 S s 41 0.142482 2 C s
3 0.103318 1 Cl s 45 0.094088 2 C s
Vector 14 Occ=2.000000D+00 E=-3.298648D-01
MO Center= 1.1D-01, -1.1D-01, 3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.353403 2 C s 77 -0.262508 4 S s
6 -0.234034 1 Cl s 45 0.232811 2 C s
78 -0.201819 4 S s 5 -0.199737 1 Cl s
64 0.168061 3 H s 16 0.160916 1 Cl px
76 0.141974 4 S s 37 -0.130140 2 C s
Vector 15 Occ=2.000000D+00 E=-2.169457D-01
MO Center= -2.5D-01, -4.6D-02, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.322933 1 Cl px 7 -0.212013 1 Cl px
42 -0.185485 2 C px 64 -0.168971 3 H s
6 -0.165867 1 Cl s 13 0.155473 1 Cl px
19 0.148661 1 Cl px 88 -0.136681 4 S px
17 -0.130955 1 Cl py 38 -0.124799 2 C px
Vector 16 Occ=2.000000D+00 E=-1.889819D-01
MO Center= 3.9D-01, -2.2D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.304538 4 S pz 109 -0.170595 5 H s
44 -0.161515 2 C pz 89 -0.161935 4 S py
87 0.160952 4 S pz 43 -0.126707 2 C py
64 -0.127143 3 H s 17 -0.114653 1 Cl py
84 -0.115049 4 S pz 40 -0.113285 2 C pz
Vector 17 Occ=2.000000D+00 E=-1.540859D-01
MO Center= -7.4D-03, -2.8D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.282862 1 Cl pz 78 0.238621 4 S s
89 -0.221617 4 S py 77 0.205537 4 S s
17 -0.201397 1 Cl py 9 -0.177372 1 Cl pz
21 0.159947 1 Cl pz 90 -0.145036 4 S pz
42 -0.136603 2 C px 15 0.129824 1 Cl pz
Vector 18 Occ=2.000000D+00 E=-1.123110D-01
MO Center= -6.2D-01, 5.7D-03, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.398062 1 Cl py 8 -0.247336 1 Cl py
20 0.246543 1 Cl py 16 0.213601 1 Cl px
14 0.183138 1 Cl py 88 0.142415 4 S px
7 -0.134163 1 Cl px 78 0.132124 4 S s
19 0.126840 1 Cl px 109 -0.116773 5 H s
Vector 19 Occ=2.000000D+00 E=-7.413465D-02
MO Center= -4.4D-01, -1.4D-01, 7.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.427556 1 Cl pz 21 0.309448 1 Cl pz
9 -0.265267 1 Cl pz 89 0.258090 4 S py
15 0.199865 1 Cl pz 90 0.155357 4 S pz
86 0.133288 4 S py 22 -0.131193 1 Cl s
16 -0.128369 1 Cl px 92 0.122624 4 S py
Vector 20 Occ=2.000000D+00 E=-3.231987D-02
MO Center= 5.8D-01, -4.6D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.439297 4 S px 91 0.270967 4 S px
89 0.223589 4 S py 17 -0.219463 1 Cl py
85 0.216736 4 S px 20 -0.161077 1 Cl py
82 -0.151001 4 S px 8 0.136047 1 Cl py
92 0.134993 4 S py 18 -0.121267 1 Cl pz
Vector 21 Occ=2.000000D+00 E= 7.463192D-02
MO Center= 2.2D-01, -2.8D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.642397 5 H s 94 -0.556878 4 S s
51 -0.434244 2 C py 47 -0.353183 2 C py
43 -0.294926 2 C py 49 -0.216052 2 C s
66 0.210001 3 H s 39 -0.194893 2 C py
95 0.193380 4 S px 88 0.179988 4 S px
Vector 22 Occ=0.000000D+00 E= 1.168276D-01
MO Center= 9.2D-01, 4.2D-01, 7.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.419156 4 S s 66 -3.070967 3 H s
111 -2.423978 5 H s 52 1.715817 2 C pz
22 1.135572 1 Cl s 96 0.979252 4 S py
95 -0.914879 4 S px 50 0.773863 2 C px
23 0.428507 1 Cl px 25 -0.255744 1 Cl pz
Vector 23 Occ=0.000000D+00 E= 1.269554D-01
MO Center= 8.0D-01, 2.4D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.649561 2 C s 66 -3.372137 3 H s
94 -2.605028 4 S s 111 2.428270 5 H s
96 -0.921436 4 S py 50 0.701706 2 C px
52 0.598164 2 C pz 22 -0.577324 1 Cl s
51 0.501874 2 C py 23 -0.484805 1 Cl px
Vector 24 Occ=0.000000D+00 E= 1.469745D-01
MO Center= -1.6D+00, 3.9D-01, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.296621 1 Cl s 49 -3.920460 2 C s
23 2.184621 1 Cl px 50 2.042470 2 C px
66 -0.942401 3 H s 24 -0.913061 1 Cl py
111 0.854980 5 H s 52 0.794494 2 C pz
94 -0.433133 4 S s 96 -0.417422 4 S py
Vector 25 Occ=0.000000D+00 E= 1.521473D-01
MO Center= 1.4D+00, -5.7D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.149651 4 S s 49 -2.457630 2 C s
97 2.216956 4 S pz 66 -2.039339 3 H s
52 1.779678 2 C pz 95 -1.499525 4 S px
111 0.966255 5 H s 51 0.694061 2 C py
91 0.508881 4 S px 96 0.482941 4 S py
Vector 26 Occ=0.000000D+00 E= 1.674086D-01
MO Center= 8.3D-01, -1.2D+00, -7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.452663 4 S s 66 -1.690023 3 H s
52 1.542788 2 C pz 96 -1.521811 4 S py
92 0.801457 4 S py 97 0.758533 4 S pz
51 0.738517 2 C py 23 -0.467467 1 Cl px
65 -0.406805 3 H s 25 -0.392795 1 Cl pz
Vector 27 Occ=0.000000D+00 E= 1.813271D-01
MO Center= 1.1D+00, -8.2D-01, -9.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.907516 4 S pz 95 1.731946 4 S px
94 1.509137 4 S s 22 -1.320428 1 Cl s
50 -1.303061 2 C px 66 -1.256537 3 H s
91 -0.840974 4 S px 23 -0.664462 1 Cl px
51 0.506181 2 C py 49 0.496780 2 C s
Vector 28 Occ=0.000000D+00 E= 2.051356D-01
MO Center= -3.3D-01, 1.1D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.167601 2 C s 22 -1.782628 1 Cl s
94 -1.291283 4 S s 52 -1.247076 2 C pz
24 1.230397 1 Cl py 50 -1.149725 2 C px
97 -1.112583 4 S pz 96 -0.843959 4 S py
111 -0.828122 5 H s 25 0.645282 1 Cl pz
Vector 29 Occ=0.000000D+00 E= 2.058218D-01
MO Center= -3.6D-01, -2.2D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.615988 4 S s 52 1.962406 2 C pz
66 -1.896872 3 H s 96 1.682712 4 S py
49 -1.662917 2 C s 111 -1.557322 5 H s
50 -0.859561 2 C px 24 -0.816788 1 Cl py
93 0.733672 4 S pz 25 0.628907 1 Cl pz
Vector 30 Occ=0.000000D+00 E= 2.162790D-01
MO Center= -2.6D-01, -6.4D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.079765 5 H s 94 -2.891496 4 S s
22 -2.421459 1 Cl s 97 2.115039 4 S pz
50 -1.552465 2 C px 93 -1.141289 4 S pz
96 -1.070632 4 S py 25 1.035000 1 Cl pz
52 -0.976305 2 C pz 110 -0.863076 5 H s
Vector 31 Occ=0.000000D+00 E= 2.229608D-01
MO Center= 3.1D-01, -1.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.169421 4 S s 22 3.984462 1 Cl s
50 2.372887 2 C px 51 -2.141333 2 C py
97 -1.613070 4 S pz 110 1.018238 5 H s
24 0.585917 1 Cl py 92 -0.557555 4 S py
111 0.555130 5 H s 25 0.498713 1 Cl pz
Vector 32 Occ=0.000000D+00 E= 2.331336D-01
MO Center= -2.2D-01, -9.5D-02, 7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.205793 1 Cl s 50 3.151847 2 C px
25 2.255141 1 Cl pz 52 -2.207178 2 C pz
94 -1.922103 4 S s 49 -1.491444 2 C s
95 -1.164756 4 S px 51 -0.962024 2 C py
93 -0.839827 4 S pz 111 0.637429 5 H s
Vector 33 Occ=0.000000D+00 E= 2.398225D-01
MO Center= 2.0D-01, 1.2D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 12.595507 4 S s 49 -9.401850 2 C s
52 6.353634 2 C pz 66 -5.238413 3 H s
22 4.073201 1 Cl s 97 2.568611 4 S pz
110 -1.685498 5 H s 95 -1.400385 4 S px
96 1.197271 4 S py 45 -1.034100 2 C s
Vector 34 Occ=0.000000D+00 E= 2.530145D-01
MO Center= 2.4D-01, -3.0D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 11.690299 4 S s 49 -6.114454 2 C s
111 -5.435280 5 H s 96 3.467119 4 S py
52 2.135164 2 C pz 95 -2.047333 4 S px
24 1.495965 1 Cl py 78 -1.458924 4 S s
50 -1.417783 2 C px 51 -1.271181 2 C py
Vector 35 Occ=0.000000D+00 E= 2.624659D-01
MO Center= -4.4D-01, -3.6D-01, 1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.279127 2 C s 94 -13.416989 4 S s
22 -5.629465 1 Cl s 52 -5.431022 2 C pz
97 -3.238575 4 S pz 95 2.817146 4 S px
66 2.466023 3 H s 50 -2.025607 2 C px
23 -1.792709 1 Cl px 25 -1.232018 1 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.723477D-01
MO Center= 9.2D-01, 5.3D-02, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.132570 2 C s 66 -6.688272 3 H s
94 -3.246012 4 S s 52 2.605523 2 C pz
50 2.230915 2 C px 22 -2.179075 1 Cl s
51 1.656501 2 C py 65 -1.431323 3 H s
23 -0.917225 1 Cl px 93 -0.857990 4 S pz
Vector 37 Occ=0.000000D+00 E= 2.795152D-01
MO Center= 4.3D-01, -6.2D-01, -5.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.722333 2 C s 94 -6.904595 4 S s
22 -5.630318 1 Cl s 52 -4.362648 2 C pz
97 -3.482665 4 S pz 66 1.984689 3 H s
23 -1.613987 1 Cl px 51 -1.506423 2 C py
45 -1.307762 2 C s 24 1.283507 1 Cl py
Vector 38 Occ=0.000000D+00 E= 3.125631D-01
MO Center= -6.7D-01, -1.5D-03, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 13.301168 1 Cl s 94 -8.567387 4 S s
50 5.771068 2 C px 23 4.119063 1 Cl px
49 -3.663415 2 C s 97 -2.701293 4 S pz
51 -2.363433 2 C py 52 -1.942833 2 C pz
6 -1.436969 1 Cl s 24 -1.365671 1 Cl py
Vector 39 Occ=0.000000D+00 E= 3.381209D-01
MO Center= 5.7D-01, -1.9D-01, 8.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.618803 3 H s 52 -4.237116 2 C pz
66 3.960389 3 H s 49 -3.906222 2 C s
94 -2.647471 4 S s 51 -1.783771 2 C py
50 -1.707925 2 C px 48 -1.523559 2 C pz
45 -1.390540 2 C s 91 1.253912 4 S px
Vector 40 Occ=0.000000D+00 E= 4.347384D-01
MO Center= 1.3D+00, -9.6D-01, -8.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.163715 4 S s 92 2.077389 4 S py
96 -1.993521 4 S py 95 1.560962 4 S px
91 -1.484729 4 S px 65 1.015481 3 H s
111 0.946347 5 H s 49 0.766612 2 C s
52 -0.723844 2 C pz 45 -0.559507 2 C s
Vector 41 Occ=0.000000D+00 E= 4.633306D-01
MO Center= 7.1D-01, -8.1D-01, -9.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.623913 4 S s 93 1.933005 4 S pz
92 1.808266 4 S py 52 1.565624 2 C pz
49 -1.362193 2 C s 95 -1.074596 4 S px
65 -1.061750 3 H s 97 -0.894324 4 S pz
91 0.778497 4 S px 96 -0.768125 4 S py
Vector 42 Occ=0.000000D+00 E= 4.704597D-01
MO Center= 8.7D-01, -5.3D-01, -7.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.823635 4 S s 49 -3.606850 2 C s
93 2.128116 4 S pz 91 -1.857085 4 S px
52 1.636190 2 C pz 50 -1.271319 2 C px
96 1.245293 4 S py 111 -1.007968 5 H s
19 -0.802201 1 Cl px 95 0.765445 4 S px
Vector 43 Occ=0.000000D+00 E= 4.899839D-01
MO Center= 1.4D-01, -1.9D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.801001 2 C s 22 -2.486018 1 Cl s
65 -1.493556 3 H s 94 -1.351333 4 S s
91 -1.185945 4 S px 23 -1.076508 1 Cl px
110 0.877401 5 H s 95 0.808786 4 S px
66 -0.758365 3 H s 48 0.643680 2 C pz
Vector 44 Occ=0.000000D+00 E= 5.096866D-01
MO Center= 5.4D-01, -3.7D-01, -5.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.217010 2 C s 94 -4.146870 4 S s
22 -3.855018 1 Cl s 52 -1.621599 2 C pz
50 -1.167829 2 C px 111 1.161361 5 H s
93 -0.947038 4 S pz 95 0.948729 4 S px
96 -0.869464 4 S py 23 -0.853193 1 Cl px
Vector 45 Occ=0.000000D+00 E= 5.218077D-01
MO Center= 3.8D-01, -2.1D-01, -4.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.200285 4 S s 110 -2.642330 5 H s
66 -2.211818 3 H s 52 2.196263 2 C pz
22 1.519719 1 Cl s 50 1.380080 2 C px
65 -1.309456 3 H s 93 -1.244865 4 S pz
97 1.212049 4 S pz 91 -1.196100 4 S px
Vector 46 Occ=0.000000D+00 E= 5.403461D-01
MO Center= -6.5D-02, -2.4D-01, -3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.528180 2 C s 110 2.297470 5 H s
94 -1.566418 4 S s 97 -1.309431 4 S pz
93 1.182512 4 S pz 92 -1.132079 4 S py
111 -1.082450 5 H s 22 -1.061467 1 Cl s
65 -0.982804 3 H s 20 -0.973573 1 Cl py
Vector 47 Occ=0.000000D+00 E= 5.544308D-01
MO Center= -1.2D+00, 2.1D-01, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.679207 2 C s 19 -2.340744 1 Cl px
65 -1.611143 3 H s 52 1.428117 2 C pz
66 -1.265369 3 H s 23 1.222526 1 Cl px
93 -1.170872 4 S pz 6 -0.895829 1 Cl s
97 0.868550 4 S pz 94 0.834783 4 S s
Vector 48 Occ=0.000000D+00 E= 5.725592D-01
MO Center= -5.8D-01, -2.7D-02, 3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.171712 2 C s 66 -2.303781 3 H s
52 2.250672 2 C pz 65 -2.030601 3 H s
110 1.389307 5 H s 94 -1.316766 4 S s
50 1.234066 2 C px 24 -1.067086 1 Cl py
51 0.998401 2 C py 92 -0.976419 4 S py
Vector 49 Occ=0.000000D+00 E= 5.879826D-01
MO Center= -9.2D-01, 1.3D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.307802 2 C s 94 -3.217326 4 S s
22 -1.526559 1 Cl s 21 -1.288467 1 Cl pz
46 -1.225883 2 C px 19 -1.186955 1 Cl px
52 -1.112689 2 C pz 97 -1.085635 4 S pz
20 1.078177 1 Cl py 25 1.007041 1 Cl pz
Vector 50 Occ=0.000000D+00 E= 6.060529D-01
MO Center= -9.1D-01, 3.1D-02, 5.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -2.846770 3 H s 52 2.821686 2 C pz
94 2.756309 4 S s 49 -2.668305 2 C s
22 2.633184 1 Cl s 21 -1.764993 1 Cl pz
50 1.557020 2 C px 65 -1.271499 3 H s
25 1.091308 1 Cl pz 97 1.094340 4 S pz
Vector 51 Occ=0.000000D+00 E= 6.264516D-01
MO Center= -2.7D-01, -5.4D-02, -3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.639126 4 S s 52 1.498658 2 C pz
66 -1.321341 3 H s 65 -1.148326 3 H s
111 -0.997809 5 H s 96 0.757500 4 S py
78 -0.629135 4 S s 51 0.608820 2 C py
32 -0.563719 1 Cl d -1 91 -0.544648 4 S px
Vector 52 Occ=0.000000D+00 E= 6.345384D-01
MO Center= -9.0D-01, 1.4D-01, 3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.519612 1 Cl py 22 -1.069423 1 Cl s
66 0.966498 3 H s 52 -0.883865 2 C pz
24 -0.840810 1 Cl py 110 0.824766 5 H s
17 -0.738345 1 Cl py 50 -0.692670 2 C px
94 -0.620292 4 S s 78 -0.551098 4 S s
Vector 53 Occ=0.000000D+00 E= 6.508619D-01
MO Center= -3.8D-01, -1.4D-01, 2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.916730 1 Cl s 46 2.477758 2 C px
19 1.797795 1 Cl px 49 -1.390976 2 C s
94 -1.358551 4 S s 93 -1.213802 4 S pz
6 1.086144 1 Cl s 65 -0.967429 3 H s
50 0.880961 2 C px 47 -0.849474 2 C py
Vector 54 Occ=0.000000D+00 E= 6.793415D-01
MO Center= 5.5D-01, -4.0D-02, 4.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.552885 3 H s 48 -2.236753 2 C pz
111 2.089848 5 H s 49 -1.727170 2 C s
46 -1.372782 2 C px 97 1.218462 4 S pz
110 -1.220666 5 H s 93 -1.055544 4 S pz
20 0.683091 1 Cl py 94 -0.676169 4 S s
Vector 55 Occ=0.000000D+00 E= 7.264174D-01
MO Center= 4.9D-01, -2.4D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.191971 3 H s 47 -1.757915 2 C py
45 -1.606048 2 C s 51 0.939537 2 C py
96 -0.806605 4 S py 52 -0.746134 2 C pz
43 0.740576 2 C py 92 0.648574 4 S py
48 -0.642960 2 C pz 97 0.631254 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.526444D-01
MO Center= 5.2D-01, -1.7D-01, -6.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.212674 4 S s 78 -3.599524 4 S s
48 -2.609762 2 C pz 65 1.876701 3 H s
111 -1.566092 5 H s 110 1.410999 5 H s
49 -1.243491 2 C s 50 -1.236242 2 C px
22 -1.140932 1 Cl s 77 1.037922 4 S s
Vector 57 Occ=0.000000D+00 E= 7.855795D-01
MO Center= -2.0D-02, -1.6D-01, -5.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.505185 4 S s 94 -1.938449 4 S s
49 -1.880121 2 C s 48 1.607001 2 C pz
111 1.449168 5 H s 21 -1.391554 1 Cl pz
45 1.292074 2 C s 25 0.970722 1 Cl pz
66 0.872907 3 H s 22 0.817062 1 Cl s
Vector 58 Occ=0.000000D+00 E= 8.185244D-01
MO Center= 6.5D-01, -3.8D-01, 8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.857484 2 C s 49 -3.683968 2 C s
64 -1.888419 3 H s 94 1.594160 4 S s
46 1.581663 2 C px 97 1.520416 4 S pz
48 1.358010 2 C pz 50 -1.251159 2 C px
66 1.233260 3 H s 22 -1.171963 1 Cl s
Vector 59 Occ=0.000000D+00 E= 8.877792D-01
MO Center= 7.2D-02, -3.1D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.378574 4 S s 45 3.502333 2 C s
49 -2.724831 2 C s 78 -2.516071 4 S s
22 -2.241078 1 Cl s 52 2.173929 2 C pz
97 1.719205 4 S pz 51 1.231790 2 C py
47 -1.151043 2 C py 48 -1.124733 2 C pz
Vector 60 Occ=0.000000D+00 E= 9.091528D-01
MO Center= 3.5D-01, -1.9D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.464907 2 C s 94 -2.345670 4 S s
45 -2.263181 2 C s 64 2.140122 3 H s
48 -1.818849 2 C pz 46 -1.481118 2 C px
66 -1.368698 3 H s 41 0.774075 2 C s
47 -0.760126 2 C py 22 -0.742349 1 Cl s
Vector 61 Occ=0.000000D+00 E= 9.348353D-01
MO Center= -1.1D-01, -3.3D-01, 4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.133027 2 C s 22 -4.403641 1 Cl s
45 -2.252126 2 C s 94 -2.119928 4 S s
78 2.015383 4 S s 50 -1.829065 2 C px
6 1.678100 1 Cl s 46 1.105329 2 C px
23 -0.989947 1 Cl px 95 0.944426 4 S px
Vector 62 Occ=0.000000D+00 E= 9.425905D-01
MO Center= 3.6D-01, -5.1D-02, -8.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -1.792087 4 S s 49 1.740708 2 C s
52 -1.695535 2 C pz 45 -1.174558 2 C s
48 1.011986 2 C pz 66 0.940014 3 H s
77 0.792902 4 S s 78 -0.763728 4 S s
97 -0.733390 4 S pz 116 -0.663903 5 H py
Vector 63 Occ=0.000000D+00 E= 9.933656D-01
MO Center= 5.2D-01, -3.1D-01, -8.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.650845 4 S s 45 -2.986312 2 C s
49 2.355911 2 C s 94 -2.220577 4 S s
77 -1.635974 4 S s 92 1.276245 4 S py
96 -1.121418 4 S py 64 0.989056 3 H s
109 -0.949145 5 H s 22 -0.892867 1 Cl s
Vector 64 Occ=0.000000D+00 E= 1.037485D+00
MO Center= 4.6D-01, -1.4D-01, -6.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.172792 4 S s 45 -1.727339 2 C s
22 1.647572 1 Cl s 94 -1.183459 4 S s
48 1.118010 2 C pz 47 -1.057927 2 C py
49 -1.019099 2 C s 92 0.892871 4 S py
91 -0.817444 4 S px 96 -0.700052 4 S py
Vector 65 Occ=0.000000D+00 E= 1.075127D+00
MO Center= 2.2D-01, -2.2D-01, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.704050 2 C s 78 -1.600868 4 S s
46 1.314675 2 C px 22 -0.831426 1 Cl s
93 -0.821013 4 S pz 94 -0.732617 4 S s
6 0.667398 1 Cl s 58 -0.630563 2 C d -2
52 -0.567596 2 C pz 20 -0.559578 1 Cl py
Vector 66 Occ=0.000000D+00 E= 1.099526D+00
MO Center= 2.2D-01, 1.9D-02, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.907121 2 C s 22 2.762308 1 Cl s
48 -1.793852 2 C pz 94 1.171647 4 S s
23 1.005244 1 Cl px 6 -0.982245 1 Cl s
45 0.963556 2 C s 78 -0.926730 4 S s
5 0.854444 1 Cl s 52 0.852426 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.185975D+00
MO Center= -5.2D-02, -1.5D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.643451 1 Cl s 45 -2.098059 2 C s
5 1.243467 1 Cl s 94 -1.229043 4 S s
78 1.145406 4 S s 64 1.039458 3 H s
59 -1.005712 2 C d -1 23 0.907614 1 Cl px
50 0.858783 2 C px 6 -0.798910 1 Cl s
Vector 68 Occ=0.000000D+00 E= 1.252980D+00
MO Center= 4.5D-01, -2.0D-01, 5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.000620 2 C s 78 -3.295546 4 S s
48 -1.829168 2 C pz 46 1.562822 2 C px
49 -1.552183 2 C s 93 -1.424242 4 S pz
64 -1.093691 3 H s 90 -1.067799 4 S pz
62 0.934040 2 C d 2 97 0.901714 4 S pz
Vector 69 Occ=0.000000D+00 E= 1.340748D+00
MO Center= 2.7D-02, -2.0D-02, 3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.248270 4 S s 94 -2.629418 4 S s
6 -2.353947 1 Cl s 48 2.251667 2 C pz
46 -1.612715 2 C px 45 -1.517189 2 C s
5 1.435750 1 Cl s 52 -1.388104 2 C pz
19 -1.101722 1 Cl px 71 -0.988943 3 H py
Vector 70 Occ=0.000000D+00 E= 1.370505D+00
MO Center= 3.4D-01, -1.8D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.133174 3 H s 6 1.518719 1 Cl s
64 -1.505012 3 H s 45 -1.455355 2 C s
49 -1.426224 2 C s 66 1.237288 3 H s
52 -1.154890 2 C pz 61 -1.144115 2 C d 1
60 1.118434 2 C d 0 50 -1.064468 2 C px
Vector 71 Occ=0.000000D+00 E= 1.385700D+00
MO Center= -4.7D-01, 6.3D-02, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.660131 1 Cl s 45 -5.025788 2 C s
49 3.134863 2 C s 46 2.975901 2 C px
22 -2.559871 1 Cl s 19 2.175482 1 Cl px
5 -1.804166 1 Cl s 78 1.674545 4 S s
23 -1.337759 1 Cl px 48 1.313592 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.441486D+00
MO Center= 3.3D-01, 1.6D-01, -9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.913703 2 C s 110 -2.389463 5 H s
6 -2.267180 1 Cl s 49 -2.028761 2 C s
116 1.801703 5 H py 109 -1.648038 5 H s
48 -1.556656 2 C pz 90 -1.535734 4 S pz
22 1.445228 1 Cl s 89 1.298412 4 S py
Vector 73 Occ=0.000000D+00 E= 1.493344D+00
MO Center= 3.1D-01, -2.6D-01, 7.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.680530 4 S s 49 2.358700 2 C s
94 -2.142422 4 S s 45 -2.131578 2 C s
90 2.132203 4 S pz 60 -1.860898 2 C d 0
48 1.818673 2 C pz 61 -1.511925 2 C d 1
46 -1.338747 2 C px 59 -1.095699 2 C d -1
Vector 74 Occ=0.000000D+00 E= 1.607982D+00
MO Center= 7.0D-01, -1.0D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.761887 2 C s 64 -4.766240 3 H s
65 -3.017048 3 H s 72 2.467215 3 H pz
48 2.443699 2 C pz 70 1.684814 3 H px
44 1.541149 2 C pz 61 -1.482709 2 C d 1
41 1.460855 2 C s 46 1.363038 2 C px
Vector 75 Occ=0.000000D+00 E= 1.844562D+00
MO Center= 9.8D-01, -6.9D-01, -8.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.579838 4 S px 89 1.528509 4 S py
85 -1.270880 4 S px 86 -1.250878 4 S py
91 -0.982430 4 S px 92 -0.886038 4 S py
45 0.756780 2 C s 94 0.597268 4 S s
66 -0.554058 3 H s 64 -0.480304 3 H s
Vector 76 Occ=0.000000D+00 E= 1.938496D+00
MO Center= 1.0D+00, -8.3D-01, -7.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.447971 4 S py 88 -1.888928 4 S px
78 1.638576 4 S s 109 -1.624939 5 H s
90 -1.420270 4 S pz 86 -1.310781 4 S py
85 1.077613 4 S px 94 -0.884029 4 S s
87 0.856832 4 S pz 116 0.850870 5 H py
Vector 77 Occ=0.000000D+00 E= 2.055195D+00
MO Center= 9.4D-01, -7.1D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.402636 4 S s 45 3.431569 2 C s
49 -3.317985 2 C s 78 -3.031207 4 S s
90 -2.872650 4 S pz 48 -1.731727 2 C pz
87 1.566009 4 S pz 52 1.528615 2 C pz
88 1.474721 4 S px 111 -0.844786 5 H s
Vector 78 Occ=0.000000D+00 E= 2.318265D+00
MO Center= 8.3D-01, -6.6D-01, -7.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.228828 2 C s 102 -0.867007 4 S d 2
22 -0.784455 1 Cl s 107 0.715788 4 S d 2
78 -0.542526 4 S s 109 0.483078 5 H s
99 -0.453817 4 S d -1 104 0.427659 4 S d -1
101 0.399463 4 S d 1 64 0.373845 3 H s
Vector 79 Occ=0.000000D+00 E= 2.338813D+00
MO Center= 7.5D-01, -6.5D-01, -7.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.075139 5 H s 78 1.007851 4 S s
103 -0.676520 4 S d -2 98 0.662299 4 S d -2
45 -0.633879 2 C s 104 -0.633447 4 S d -1
22 -0.612091 1 Cl s 17 -0.604104 1 Cl py
99 0.588359 4 S d -1 14 0.548219 1 Cl py
Vector 80 Occ=0.000000D+00 E= 2.363729D+00
MO Center= 4.9D-01, -4.7D-01, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.439200 2 C s 65 -0.917591 3 H s
64 0.766933 3 H s 101 -0.682846 4 S d 1
106 0.636778 4 S d 1 45 -0.584367 2 C s
94 -0.566614 4 S s 46 0.520760 2 C px
18 -0.424795 1 Cl pz 17 -0.422567 1 Cl py
Vector 81 Occ=0.000000D+00 E= 2.390531D+00
MO Center= -8.8D-01, 2.2D-02, 1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.813768 1 Cl py 14 -1.647732 1 Cl py
20 -1.091290 1 Cl py 16 0.663463 1 Cl px
8 0.643025 1 Cl py 94 0.610330 4 S s
24 0.603250 1 Cl py 13 -0.582103 1 Cl px
78 0.434212 4 S s 19 -0.380746 1 Cl px
Vector 82 Occ=0.000000D+00 E= 2.425797D+00
MO Center= -1.1D+00, 2.2D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.083800 1 Cl pz 15 -1.838163 1 Cl pz
21 -1.295552 1 Cl pz 49 -1.026365 2 C s
45 0.955937 2 C s 64 -0.925494 3 H s
25 0.745306 1 Cl pz 9 0.709425 1 Cl pz
22 0.589428 1 Cl s 111 0.399205 5 H s
Vector 83 Occ=0.000000D+00 E= 2.430285D+00
MO Center= 3.7D-01, -4.4D-01, -4.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.988807 4 S s 94 -0.792669 4 S s
103 -0.777791 4 S d -2 109 -0.765042 5 H s
45 -0.741074 2 C s 89 0.694866 4 S py
98 0.655674 4 S d -2 107 -0.479775 4 S d 2
92 0.470030 4 S py 102 0.469897 4 S d 2
Vector 84 Occ=0.000000D+00 E= 2.482155D+00
MO Center= -3.9D-01, -6.5D-03, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.413562 2 C s 109 -1.391194 5 H s
90 -1.379600 4 S pz 94 0.953612 4 S s
52 0.899179 2 C pz 78 -0.807999 4 S s
105 -0.777442 4 S d 0 28 0.703009 1 Cl d 0
48 -0.622261 2 C pz 104 -0.602681 4 S d -1
Vector 85 Occ=0.000000D+00 E= 2.509177D+00
MO Center= -8.9D-01, 7.0D-02, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.793087 1 Cl px 27 0.736831 1 Cl d -1
13 -0.621132 1 Cl px 90 -0.581507 4 S pz
105 -0.555781 4 S d 0 64 0.528147 3 H s
46 0.516718 2 C px 32 -0.503376 1 Cl d -1
110 -0.493437 5 H s 29 -0.465888 1 Cl d 1
Vector 86 Occ=0.000000D+00 E= 2.529484D+00
MO Center= -1.1D+00, 1.7D-01, 1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.641788 1 Cl s 49 -1.545050 2 C s
16 -1.430573 1 Cl px 13 1.111316 1 Cl px
19 0.783109 1 Cl px 94 0.723912 4 S s
50 0.713124 2 C px 6 -0.624125 1 Cl s
78 0.591557 4 S s 17 0.493629 1 Cl py
Vector 87 Occ=0.000000D+00 E= 2.588507D+00
MO Center= -6.8D-01, 1.4D-01, 2.9D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.219599 2 C s 78 -1.890222 4 S s
48 -1.456447 2 C pz 90 -1.367905 4 S pz
109 -1.051105 5 H s 26 0.700661 1 Cl d -2
110 0.663505 5 H s 16 -0.592703 1 Cl px
88 0.577364 4 S px 106 -0.563040 4 S d 1
Vector 88 Occ=0.000000D+00 E= 2.628806D+00
MO Center= -6.3D-01, -1.2D-01, 8.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.140378 2 C s 78 -1.834448 4 S s
49 -1.662310 2 C s 90 -1.613549 4 S pz
48 -1.234885 2 C pz 22 1.150410 1 Cl s
30 -0.813685 1 Cl d 2 106 -0.734667 4 S d 1
93 -0.699175 4 S pz 35 0.695357 1 Cl d 2
Vector 89 Occ=0.000000D+00 E= 2.664827D+00
MO Center= -4.7D-01, 1.3D-02, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.309815 3 H s 109 1.203151 5 H s
78 -1.027203 4 S s 46 -0.715398 2 C px
29 -0.671432 1 Cl d 1 88 0.640852 4 S px
89 -0.605770 4 S py 34 0.586705 1 Cl d 1
66 -0.545284 3 H s 103 0.533556 4 S d -2
Vector 90 Occ=0.000000D+00 E= 2.784675D+00
MO Center= 7.4D-02, 1.9D-01, -7.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.634038 5 H s 78 -1.880752 4 S s
94 1.449763 4 S s 108 -1.343673 5 H s
110 -0.976327 5 H s 48 -0.898329 2 C pz
89 -0.878587 4 S py 49 -0.784221 2 C s
88 0.637353 4 S px 45 0.599301 2 C s
Vector 91 Occ=0.000000D+00 E= 2.844692D+00
MO Center= -2.3D-01, -4.2D-02, 6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.621326 3 H s 6 2.499065 1 Cl s
46 2.129585 2 C px 16 1.738423 1 Cl px
48 1.575979 2 C pz 49 -1.154768 2 C s
66 1.046852 3 H s 13 -1.031858 1 Cl px
63 0.965151 3 H s 109 0.965996 5 H s
Vector 92 Occ=0.000000D+00 E= 2.897437D+00
MO Center= 2.5D-01, -2.1D-01, 6.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.343271 2 C py 39 -1.117643 2 C py
47 -0.952049 2 C py 64 0.929369 3 H s
78 -0.889328 4 S s 109 0.858923 5 H s
89 -0.712116 4 S py 44 -0.619226 2 C pz
45 -0.548410 2 C s 51 0.549037 2 C py
Vector 93 Occ=0.000000D+00 E= 2.991798D+00
MO Center= 3.8D-02, -9.1D-02, 7.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.131931 2 C s 49 -3.802063 2 C s
64 -3.608928 3 H s 6 -2.203231 1 Cl s
94 1.930802 4 S s 78 -1.802171 4 S s
16 -1.505617 1 Cl px 90 -1.304903 4 S pz
72 1.229660 3 H pz 63 1.033304 3 H s
Vector 94 Occ=0.000000D+00 E= 3.331400D+00
MO Center= 2.4D-01, -2.8D-01, 4.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.366636 1 Cl s 45 -1.785715 2 C s
16 1.706640 1 Cl px 42 1.486121 2 C px
44 -1.432678 2 C pz 64 1.058272 3 H s
90 -1.004525 4 S pz 43 -0.972365 2 C py
38 -0.912755 2 C px 49 0.913474 2 C s
Vector 95 Occ=0.000000D+00 E= 3.392708D+00
MO Center= 4.5D-01, -2.1D-01, 9.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.193289 3 H s 45 -1.634219 2 C s
65 -0.965858 3 H s 78 0.932195 4 S s
49 0.763841 2 C s 60 -0.763149 2 C d 0
61 0.710580 2 C d 1 66 -0.660065 3 H s
52 0.652758 2 C pz 42 -0.531339 2 C px
Vector 96 Occ=0.000000D+00 E= 3.471387D+00
MO Center= 3.3D-01, -2.7D-01, 6.6D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.966837 2 C d -2 58 -0.816051 2 C d -2
64 0.802811 3 H s 6 -0.586662 1 Cl s
42 -0.484622 2 C px 48 -0.473142 2 C pz
46 -0.462539 2 C px 44 -0.452806 2 C pz
49 0.449053 2 C s 57 0.396926 2 C d 2
Vector 97 Occ=0.000000D+00 E= 3.488002D+00
MO Center= 3.2D-01, -2.4D-01, 6.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.537351 3 H s 49 1.146340 2 C s
48 -1.022690 2 C pz 6 -0.910279 1 Cl s
44 -0.734353 2 C pz 94 -0.694722 4 S s
42 -0.661248 2 C px 59 -0.661162 2 C d -1
46 -0.656662 2 C px 57 -0.655549 2 C d 2
Vector 98 Occ=0.000000D+00 E= 3.553023D+00
MO Center= 2.2D-01, -2.1D-01, 7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.460829 2 C px 44 1.263206 2 C pz
6 1.245640 1 Cl s 64 -1.120704 3 H s
16 1.102024 1 Cl px 49 0.968507 2 C s
65 -0.812679 3 H s 72 0.807871 3 H pz
46 0.712369 2 C px 38 -0.699219 2 C px
Vector 99 Occ=0.000000D+00 E= 3.581698D+00
MO Center= 2.8D-01, -2.6D-01, 6.0D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.147960 3 H s 44 1.960816 2 C pz
61 -1.231279 2 C d 1 45 1.156133 2 C s
42 1.141990 2 C px 49 -1.129620 2 C s
60 0.909135 2 C d 0 40 -0.885100 2 C pz
72 0.764170 3 H pz 94 0.542840 4 S s
Vector 100 Occ=0.000000D+00 E= 3.692944D+00
MO Center= 2.9D-01, -2.4D-01, 7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.311633 4 S s 60 -1.027470 2 C d 0
45 -1.000962 2 C s 48 0.974147 2 C pz
94 -0.945932 4 S s 46 -0.836312 2 C px
55 0.786629 2 C d 0 61 -0.789288 2 C d 1
49 0.758361 2 C s 90 0.624435 4 S pz
Vector 101 Occ=0.000000D+00 E= 3.915211D+00
MO Center= 3.5D-01, 3.7D-01, -1.4D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.875785 5 H py 49 0.827529 2 C s
112 0.762078 5 H px 22 -0.711721 1 Cl s
48 -0.695087 2 C pz 78 -0.662148 4 S s
116 -0.632039 5 H py 6 -0.564724 1 Cl s
115 -0.487850 5 H px 45 0.432199 2 C s
Vector 102 Occ=0.000000D+00 E= 3.996149D+00
MO Center= 3.4D-01, 3.8D-01, -1.4D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.090644 4 S s 112 0.990608 5 H px
115 -0.823440 5 H px 113 -0.679442 5 H py
116 0.673066 5 H py 110 -0.498583 5 H s
89 0.397984 4 S py 114 -0.369747 5 H pz
22 -0.363469 1 Cl s 111 0.346099 5 H s
Vector 103 Occ=0.000000D+00 E= 4.083489D+00
MO Center= 7.3D-01, -1.3D-02, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.042537 3 H py 71 -0.868199 3 H py
49 0.570699 2 C s 47 0.425870 2 C py
69 -0.419082 3 H pz 114 0.375813 5 H pz
48 -0.357657 2 C pz 22 -0.310124 1 Cl s
72 0.308264 3 H pz 117 -0.291043 5 H pz
Vector 104 Occ=0.000000D+00 E= 4.122599D+00
MO Center= 3.5D-01, 3.4D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.071261 5 H pz 117 -1.073030 5 H pz
110 -0.970974 5 H s 116 0.816290 5 H py
48 -0.703834 2 C pz 113 -0.631996 5 H py
22 0.587832 1 Cl s 109 -0.526524 5 H s
49 -0.498636 2 C s 78 0.500345 4 S s
Vector 105 Occ=0.000000D+00 E= 4.156461D+00
MO Center= 7.4D-01, -6.4D-02, 1.3D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.128451 2 C px 78 -1.031451 4 S s
67 0.986023 3 H px 70 -0.970906 3 H px
6 0.802447 1 Cl s 22 0.543440 1 Cl s
69 -0.531229 3 H pz 72 0.530458 3 H pz
48 -0.432162 2 C pz 47 -0.428498 2 C py
Vector 106 Occ=0.000000D+00 E= 4.885814D+00
MO Center= 6.6D-01, -1.0D-01, 1.3D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.035639 2 C s 65 -1.382876 3 H s
69 -1.055095 3 H pz 67 -0.655613 3 H px
44 -0.646801 2 C pz 6 -0.615977 1 Cl s
72 0.608312 3 H pz 56 0.593035 2 C d 1
55 -0.451604 2 C d 0 52 0.441384 2 C pz
Vector 107 Occ=0.000000D+00 E= 7.988511D+00
MO Center= 9.5D-01, -6.9D-01, -8.4D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.015741 4 S s 75 -2.552228 4 S s
77 -1.867649 4 S s 78 0.684434 4 S s
94 -0.549078 4 S s 111 0.516505 5 H s
74 0.452645 4 S s 89 -0.336531 4 S py
88 0.333571 4 S px 96 -0.308378 4 S py
Vector 108 Occ=0.000000D+00 E= 9.817123D+00
MO Center= -1.3D+00, 2.5D-01, 3.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.200467 1 Cl s 3 -2.676101 1 Cl s
5 -2.090012 1 Cl s 6 1.815541 1 Cl s
22 -1.806639 1 Cl s 49 1.327356 2 C s
45 -0.860592 2 C s 23 -0.683809 1 Cl px
50 -0.532225 2 C px 19 0.508959 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.729010D+01
MO Center= 9.7D-01, -7.2D-01, -8.6D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.009503 4 S px 83 0.913729 4 S py
79 -0.886572 4 S px 80 -0.802382 4 S py
85 -0.705373 4 S px 86 -0.639693 4 S py
88 0.456913 4 S px 89 0.424078 4 S py
91 -0.270593 4 S px 84 0.223300 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.739044D+01
MO Center= 9.8D-01, -7.2D-01, -8.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.959957 4 S py 80 -0.836345 4 S py
84 -0.717021 4 S pz 86 -0.714114 4 S py
82 -0.709864 4 S px 89 0.643718 4 S py
81 0.624519 4 S pz 79 0.618643 4 S px
87 0.535354 4 S pz 85 0.525343 4 S px
Vector 111 Occ=0.000000D+00 E= 1.754446D+01
MO Center= 9.7D-01, -7.1D-01, -8.5D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.294084 4 S s 45 1.223774 2 C s
84 -1.188476 4 S pz 49 -1.152848 2 C s
78 -1.062911 4 S s 81 1.023394 4 S pz
90 -0.989205 4 S pz 87 0.951159 4 S pz
82 0.638500 4 S px 48 -0.589437 2 C pz
Vector 112 Occ=0.000000D+00 E= 2.361818D+01
MO Center= 2.9D-01, -2.8D-01, 6.6D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.202258 2 C s 36 2.025319 2 C s
64 -0.704369 3 H s 41 0.663299 2 C s
49 0.336730 2 C s 48 0.333913 2 C pz
94 -0.293092 4 S s 72 0.247808 3 H pz
10 0.219122 1 Cl px 46 0.212913 2 C px
Vector 113 Occ=0.000000D+00 E= 2.587102D+01
MO Center= -1.3D+00, 2.5D-01, 3.7D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.240002 1 Cl py 8 3.210101 1 Cl py
14 -2.288131 1 Cl py 17 1.213457 1 Cl py
10 1.124483 1 Cl px 7 1.114073 1 Cl px
13 -0.793542 1 Cl px 20 -0.585211 1 Cl py
16 0.415723 1 Cl px 94 0.357011 4 S s
Vector 114 Occ=0.000000D+00 E= 2.601742D+01
MO Center= -1.3D+00, 2.5D-01, 3.7D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.435213 1 Cl pz 9 3.408275 1 Cl pz
15 -2.455390 1 Cl pz 18 1.356852 1 Cl pz
21 -0.656408 1 Cl pz 11 0.396366 1 Cl py
25 0.397996 1 Cl pz 8 0.393190 1 Cl py
49 -0.387146 2 C s 22 0.377044 1 Cl s
Vector 115 Occ=0.000000D+00 E= 2.705884D+01
MO Center= -1.3D+00, 2.4D-01, 3.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.361345 1 Cl px 10 3.354318 1 Cl px
13 -2.621205 1 Cl px 16 1.966870 1 Cl px
45 -1.754561 2 C s 6 1.570611 1 Cl s
49 1.155619 2 C s 8 -1.139303 1 Cl py
11 -1.136946 1 Cl py 14 0.888094 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.884998D+02
MO Center= 9.7D-01, -7.2D-01, -8.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.881010 4 S s 73 -1.538564 4 S s
75 -1.366492 4 S s 76 0.912085 4 S s
77 -0.407007 4 S s 78 0.165747 4 S s
94 -0.138096 4 S s 111 0.114039 5 H s
96 -0.069703 4 S py 89 -0.065380 4 S py
Vector 117 Occ=0.000000D+00 E= 2.151164D+02
MO Center= -1.3D+00, 2.5D-01, 3.7D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.919034 1 Cl s 1 -1.542375 1 Cl s
3 -1.458502 1 Cl s 4 0.999426 1 Cl s
5 -0.474044 1 Cl s 22 -0.417466 1 Cl s
6 0.411324 1 Cl s 49 0.304383 2 C s
45 -0.192011 2 C s 23 -0.156433 1 Cl px
center of mass
--------------
x = -0.21325290 y = -0.40327810 z = -0.15482454
moments of inertia (a.u.)
------------------
190.629172178670 129.547135944514 145.728746864075
129.547135944514 450.782748071486 -66.287530083808
145.728746864075 -66.287530083808 374.513998229703
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.277709 3.011794 3.011794 -6.301298
1 0 1 0 0.597642 8.414314 8.414314 -16.230987
1 0 0 1 0.321982 3.432156 3.432156 -6.542330
2 2 0 0 -33.387426 -96.290284 -96.290284 159.193142
2 1 1 0 1.406824 30.986933 30.986933 -60.567042
2 1 0 1 2.336776 35.847244 35.847244 -69.357711
2 0 2 0 -32.574500 -33.966044 -33.966044 35.357588
2 0 1 1 1.349470 -16.561865 -16.561865 34.473199
2 0 0 2 -32.295821 -53.948713 -53.948713 75.601606
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 12.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.428215 0.468899 0.691827 0.043928 -0.017451 -0.012866
2 C 0.543760 -0.534711 1.238565 -0.027809 0.035651 -0.016296
3 H 1.597923 -0.046228 2.939509 0.003617 -0.012136 0.007345
4 S 1.840021 -1.354845 -1.618810 -0.007100 -0.002185 0.003629
5 H 0.677542 0.729749 -2.773315 -0.012637 -0.003880 0.018188
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.80 |
----------------------------------------
| WALL | 0.00 | 4.80 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -897.27504682 -3.7D-03 0.04429 0.02087 0.10040 0.19310 262.8
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 1.68498 -0.04429
2 Stretch 2 3 1.09004 0.00504
3 Stretch 2 4 1.71616 -0.02558
4 Stretch 4 5 1.40305 -0.00543
5 Bend 1 2 3 123.00430 0.01307
6 Bend 1 2 4 107.54714 -0.02305
7 Bend 2 4 5 90.54861 -0.02812
8 Bend 3 2 4 125.65931 0.01056
9 Torsion 1 2 4 5 39.59357 -0.00440
10 Torsion 3 2 4 5 -118.84062 -0.00769
Restricting large step in mode 1 eval= 1.3D-03 step= 7.2D+00 new= 3.0D-01
Restricting large step in mode 2 eval= 1.8D-02 step=-8.6D-01 new=-3.0D-01
Restricting overall step due to large component. alpha= 0.69
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 12.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 262.9
Time prior to 1st pass: 262.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2825152083 -1.03D+03 7.15D-03 2.15D-02 263.7
d= 0,ls=0.0,diis 2 -897.2869398490 -4.42D-03 6.25D-03 1.47D-03 264.4
d= 0,ls=0.0,diis 3 -897.2862025806 7.37D-04 5.02D-03 5.82D-03 265.2
d= 0,ls=0.0,diis 4 -897.2871015951 -8.99D-04 9.82D-04 6.68D-04 265.9
d= 0,ls=0.0,diis 5 -897.2871943336 -9.27D-05 7.32D-05 1.04D-05 266.7
d= 0,ls=0.0,diis 6 -897.2871958679 -1.53D-06 2.35D-05 6.49D-07 267.4
d= 0,ls=0.0,diis 7 -897.2871959788 -1.11D-07 3.44D-06 3.30D-08 268.2
Total DFT energy = -897.287195978806
One electron energy = -1509.612754701482
Coulomb energy = 539.884488446006
Exchange-Corr. energy = -59.844961139693
Nuclear repulsion energy = 132.286031416362
Numeric. integr. density = 41.999999820043
Total iterative time = 5.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.005044D+02
MO Center= -1.4D+00, 2.4D-01, 4.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653731 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.784548D+01
MO Center= 9.7D-01, -6.8D-01, -8.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654013 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.706414D+00
MO Center= 2.5D-01, -3.0D-01, 6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563427 2 C s 37 0.462442 2 C s
Vector 4 Occ=2.000000D+00 E=-8.996694D+00
MO Center= -1.4D+00, 2.4D-01, 4.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610218 1 Cl s 3 0.496183 1 Cl s
2 -0.326365 1 Cl s 1 -0.121765 1 Cl s
5 0.062703 1 Cl s 6 -0.030370 1 Cl s
22 0.030299 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.478628D+00
MO Center= 9.7D-01, -6.8D-01, -8.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592909 4 S s 75 0.515713 4 S s
74 -0.319538 4 S s 73 -0.119589 4 S s
77 0.057456 4 S s
Vector 6 Occ=2.000000D+00 E=-6.822597D+00
MO Center= -1.4D+00, 2.4D-01, 4.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.145668 1 Cl px 8 -0.400458 1 Cl py
10 0.309077 1 Cl px 9 0.210166 1 Cl pz
11 -0.108036 1 Cl py 12 0.056693 1 Cl pz
13 0.050886 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.812887D+00
MO Center= -1.4D+00, 2.4D-01, 4.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.211785 1 Cl pz 12 0.326826 1 Cl pz
7 -0.222222 1 Cl px 10 -0.059938 1 Cl px
15 0.053403 1 Cl pz
Vector 8 Occ=2.000000D+00 E=-6.812488D+00
MO Center= -1.4D+00, 2.4D-01, 4.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.165083 1 Cl py 7 0.394016 1 Cl px
11 0.314223 1 Cl py 10 0.106266 1 Cl px
9 0.072053 1 Cl pz 14 0.051311 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.501481D+00
MO Center= 9.7D-01, -6.8D-01, -8.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.612476 4 S pz 83 -0.352376 4 S py
81 0.327313 4 S pz 80 -0.188254 4 S py
87 0.054215 4 S pz 86 -0.030724 4 S py
Vector 10 Occ=2.000000D+00 E=-5.496680D+00
MO Center= 9.7D-01, -6.8D-01, -8.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.492912 4 S py 82 -0.422868 4 S px
84 0.278478 4 S pz 80 0.263479 4 S py
79 -0.226063 4 S px 81 0.148912 4 S pz
86 0.043002 4 S py 85 -0.037147 4 S px
Vector 11 Occ=2.000000D+00 E=-5.490643D+00
MO Center= 9.7D-01, -6.8D-01, -8.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.566286 4 S px 83 0.363894 4 S py
79 0.302783 4 S px 84 0.215878 4 S pz
80 0.194553 4 S py 81 0.115438 4 S pz
85 0.048577 4 S px 86 0.031051 4 S py
Vector 12 Occ=2.000000D+00 E=-6.027776D-01
MO Center= -8.1D-01, 6.4D-02, 4.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.512769 1 Cl s 6 0.479938 1 Cl s
4 -0.341535 1 Cl s 41 0.215612 2 C s
3 -0.184941 1 Cl s 77 0.146313 4 S s
22 -0.122429 1 Cl s 78 0.092286 4 S s
2 0.091340 1 Cl s 16 0.084866 1 Cl px
Vector 13 Occ=2.000000D+00 E=-4.828122D-01
MO Center= 4.2D-01, -3.5D-01, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.535999 4 S s 78 0.334355 4 S s
76 -0.299944 4 S s 5 -0.270279 1 Cl s
6 -0.262832 1 Cl s 75 -0.178118 4 S s
4 0.175595 1 Cl s 41 0.152780 2 C s
3 0.095422 1 Cl s 45 0.095769 2 C s
Vector 14 Occ=2.000000D+00 E=-3.327574D-01
MO Center= 1.5D-01, -1.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.353994 2 C s 77 -0.267128 4 S s
45 0.232768 2 C s 6 -0.227651 1 Cl s
78 -0.201051 4 S s 5 -0.198189 1 Cl s
64 0.163634 3 H s 16 0.155960 1 Cl px
76 0.144498 4 S s 90 0.133906 4 S pz
Vector 15 Occ=2.000000D+00 E=-2.124894D-01
MO Center= -3.8D-01, -1.6D-02, 5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.336313 1 Cl px 7 -0.219010 1 Cl px
42 -0.202771 2 C px 6 -0.162774 1 Cl s
64 -0.162474 3 H s 13 0.160341 1 Cl px
19 0.157032 1 Cl px 17 -0.140823 1 Cl py
38 -0.135698 2 C px 88 -0.119408 4 S px
Vector 16 Occ=2.000000D+00 E=-1.932190D-01
MO Center= 4.0D-01, -2.1D-01, -2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.306218 4 S pz 44 -0.176672 2 C pz
109 -0.169568 5 H s 87 0.160488 4 S pz
89 -0.152329 4 S py 18 -0.133312 1 Cl pz
64 -0.130160 3 H s 40 -0.123913 2 C pz
84 -0.115105 4 S pz 108 -0.114595 5 H s
Vector 17 Occ=2.000000D+00 E=-1.439144D-01
MO Center= -1.2D-01, -2.4D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.284492 1 Cl pz 89 -0.233729 4 S py
17 -0.225958 1 Cl py 78 0.223488 4 S s
77 0.189810 4 S s 9 -0.178061 1 Cl pz
21 0.165486 1 Cl pz 8 0.141970 1 Cl py
88 0.138074 4 S px 15 0.130598 1 Cl pz
Vector 18 Occ=2.000000D+00 E=-1.100398D-01
MO Center= -7.1D-01, 2.7D-03, 2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.399653 1 Cl py 8 -0.248187 1 Cl py
20 0.248108 1 Cl py 16 0.221230 1 Cl px
14 0.183876 1 Cl py 78 0.162085 4 S s
7 -0.138325 1 Cl px 88 0.137310 4 S px
19 0.132792 1 Cl px 77 0.120282 4 S s
Vector 19 Occ=2.000000D+00 E=-7.276555D-02
MO Center= -4.4D-01, -1.5D-01, 6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.428091 1 Cl pz 21 0.306739 1 Cl pz
9 -0.265560 1 Cl pz 89 0.237663 4 S py
15 0.200243 1 Cl pz 90 0.169773 4 S pz
78 -0.135574 4 S s 86 0.124852 4 S py
44 -0.116992 2 C pz 92 0.112653 4 S py
Vector 20 Occ=2.000000D+00 E=-3.266649D-02
MO Center= 6.4D-01, -4.7D-01, -5.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.432714 4 S px 91 0.265928 4 S px
89 0.240476 4 S py 85 0.213254 4 S px
17 -0.200564 1 Cl py 82 -0.148735 4 S px
20 -0.146735 1 Cl py 92 0.144197 4 S py
8 0.124285 1 Cl py 86 0.113285 4 S py
Vector 21 Occ=2.000000D+00 E= 7.014412D-02
MO Center= 1.9D-01, -3.1D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -0.569280 5 H s 94 0.524230 4 S s
51 0.396236 2 C py 47 0.353020 2 C py
43 0.299261 2 C py 39 0.198782 2 C py
110 -0.184537 5 H s 88 -0.173249 4 S px
66 -0.166321 3 H s 17 -0.164245 1 Cl py
Vector 22 Occ=0.000000D+00 E= 1.163122D-01
MO Center= 8.5D-01, 5.5D-01, -7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.500350 4 S s 111 -2.688206 5 H s
66 -2.488855 3 H s 52 1.439105 2 C pz
22 1.158397 1 Cl s 96 1.021864 4 S py
95 -0.909529 4 S px 50 0.786231 2 C px
49 -0.585161 2 C s 23 0.468708 1 Cl px
Vector 23 Occ=0.000000D+00 E= 1.268355D-01
MO Center= 1.1D+00, 2.4D-01, 8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.554134 2 C s 66 -3.739650 3 H s
94 -2.255910 4 S s 111 1.982683 5 H s
50 0.924016 2 C px 96 -0.764584 4 S py
52 0.664082 2 C pz 51 0.553572 2 C py
97 -0.339597 4 S pz 95 0.335413 4 S px
Vector 24 Occ=0.000000D+00 E= 1.449961D-01
MO Center= -1.9D+00, 4.8D-01, 5.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.128685 1 Cl s 49 -3.734063 2 C s
23 2.205285 1 Cl px 50 2.038610 2 C px
24 -0.868791 1 Cl py 94 -0.834453 4 S s
111 0.663617 5 H s 51 -0.474220 2 C py
66 -0.454963 3 H s 52 0.374760 2 C pz
Vector 25 Occ=0.000000D+00 E= 1.545673D-01
MO Center= 1.4D+00, -4.9D-01, -1.6D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.708925 4 S s 49 2.653843 2 C s
97 -2.199944 4 S pz 66 1.854504 3 H s
52 -1.662110 2 C pz 95 1.587990 4 S px
111 -1.206505 5 H s 51 -0.564196 2 C py
91 -0.510397 4 S px 96 -0.461122 4 S py
Vector 26 Occ=0.000000D+00 E= 1.699115D-01
MO Center= 7.6D-01, -1.4D+00, -7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.611833 4 S s 52 1.737006 2 C pz
66 -1.713995 3 H s 96 -1.599995 4 S py
49 -1.076071 2 C s 97 0.871136 4 S pz
92 0.847622 4 S py 51 0.699391 2 C py
22 0.685275 1 Cl s 95 -0.620240 4 S px
Vector 27 Occ=0.000000D+00 E= 1.831409D-01
MO Center= 1.3D+00, -8.7D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.504940 4 S pz 94 2.057753 4 S s
66 -1.662188 3 H s 95 1.501281 4 S px
50 -1.173583 2 C px 22 -0.993290 1 Cl s
91 -0.808129 4 S px 111 0.799616 5 H s
52 0.645247 2 C pz 51 0.574700 2 C py
Vector 28 Occ=0.000000D+00 E= 2.055601D-01
MO Center= -6.8D-01, 1.4D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.846079 4 S s 49 -3.048917 2 C s
52 1.888262 2 C pz 96 1.544152 4 S py
24 -1.474499 1 Cl py 66 -1.376436 3 H s
22 1.017188 1 Cl s 97 0.906208 4 S pz
20 0.599680 1 Cl py 91 -0.343177 4 S px
Vector 29 Occ=0.000000D+00 E= 2.083825D-01
MO Center= -5.0D-01, 6.8D-02, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.524141 4 S s 66 -1.474235 3 H s
50 -1.448705 2 C px 22 -1.257654 1 Cl s
25 1.170086 1 Cl pz 111 -0.902354 5 H s
52 0.698140 2 C pz 45 -0.646728 2 C s
93 0.574460 4 S pz 51 0.541773 2 C py
Vector 30 Occ=0.000000D+00 E= 2.172740D-01
MO Center= -2.4D-01, -5.5D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.149354 5 H s 94 -3.257650 4 S s
97 2.170203 4 S pz 22 -1.900194 1 Cl s
50 -1.372273 2 C px 96 -1.261675 4 S py
93 -1.131964 4 S pz 110 -0.853577 5 H s
45 0.682892 2 C s 23 0.675799 1 Cl px
Vector 31 Occ=0.000000D+00 E= 2.236269D-01
MO Center= 1.0D-01, -1.4D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.473247 1 Cl s 94 -3.983238 4 S s
50 2.991216 2 C px 51 -2.079190 2 C py
97 -1.267960 4 S pz 110 0.922595 5 H s
25 0.830489 1 Cl pz 49 -0.685298 2 C s
24 0.506843 1 Cl py 92 -0.476001 4 S py
Vector 32 Occ=0.000000D+00 E= 2.322325D-01
MO Center= 3.1D-02, -1.7D-01, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.163116 4 S s 52 4.641750 2 C pz
49 -2.747724 2 C s 66 -2.705371 3 H s
25 -1.969958 1 Cl pz 111 -1.200815 5 H s
50 -1.141335 2 C px 93 1.038589 4 S pz
78 0.859006 4 S s 96 0.795347 4 S py
Vector 33 Occ=0.000000D+00 E= 2.392999D-01
MO Center= 1.3D-01, 1.1D-01, 1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.846139 2 C s 94 -3.743042 4 S s
22 -3.066591 1 Cl s 66 2.505627 3 H s
110 2.024757 5 H s 50 -1.818410 2 C px
52 -1.343587 2 C pz 97 -1.347849 4 S pz
45 1.095731 2 C s 92 -1.061533 4 S py
Vector 34 Occ=0.000000D+00 E= 2.505854D-01
MO Center= 3.1D-01, -3.1D-01, -8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 13.824520 4 S s 49 -9.261698 2 C s
111 -4.866495 5 H s 96 3.507551 4 S py
52 3.365119 2 C pz 95 -2.477866 4 S px
22 1.567539 1 Cl s 97 1.392436 4 S pz
51 -1.376608 2 C py 78 -1.364024 4 S s
Vector 35 Occ=0.000000D+00 E= 2.596410D-01
MO Center= -3.2D-01, -5.0D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.659470 2 C s 94 -12.140746 4 S s
22 -6.087497 1 Cl s 52 -5.460729 2 C pz
66 3.721328 3 H s 50 -2.939343 2 C px
97 -2.748152 4 S pz 95 2.694848 4 S px
23 -1.704950 1 Cl px 25 -1.079903 1 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.725756D-01
MO Center= 9.1D-01, 7.7D-02, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.889316 2 C s 66 -6.738056 3 H s
94 -4.137738 4 S s 50 2.380507 2 C px
52 2.158165 2 C pz 22 -2.017511 1 Cl s
51 1.827102 2 C py 65 -1.402396 3 H s
93 -1.045542 4 S pz 23 -0.989866 1 Cl px
Vector 37 Occ=0.000000D+00 E= 2.781248D-01
MO Center= 4.1D-01, -7.1D-01, -3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.179547 2 C s 94 -7.794349 4 S s
22 -5.399962 1 Cl s 52 -4.566557 2 C pz
97 -4.085256 4 S pz 66 1.982022 3 H s
51 -1.623965 2 C py 23 -1.563353 1 Cl px
111 -1.321897 5 H s 24 1.284319 1 Cl py
Vector 38 Occ=0.000000D+00 E= 3.099010D-01
MO Center= -7.2D-01, -2.0D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.857182 1 Cl s 94 -9.049339 4 S s
50 5.769740 2 C px 23 4.041330 1 Cl px
49 -3.087269 2 C s 97 -2.840371 4 S pz
52 -2.598864 2 C pz 51 -2.337652 2 C py
6 -1.390777 1 Cl s 24 -1.357938 1 Cl py
Vector 39 Occ=0.000000D+00 E= 3.388753D-01
MO Center= 5.9D-01, -1.7D-01, 9.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.677179 3 H s 49 -3.663988 2 C s
66 3.616382 3 H s 52 -3.509951 2 C pz
50 -2.358719 2 C px 94 -2.015659 4 S s
45 -1.547745 2 C s 51 -1.553379 2 C py
48 -1.392592 2 C pz 91 1.130497 4 S px
Vector 40 Occ=0.000000D+00 E= 4.420360D-01
MO Center= 1.3D+00, -1.1D+00, -6.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.253836 4 S py 96 -1.931145 4 S py
91 -1.659786 4 S px 95 1.468718 4 S px
94 -1.324506 4 S s 111 1.089509 5 H s
65 0.781279 3 H s 97 0.699597 4 S pz
78 0.691483 4 S s 19 -0.583157 1 Cl px
Vector 41 Occ=0.000000D+00 E= 4.633251D-01
MO Center= 6.7D-01, -7.0D-01, -9.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.935777 4 S s 93 2.674793 4 S pz
49 -2.110926 2 C s 52 1.988619 2 C pz
92 1.270834 4 S py 97 -1.245201 4 S pz
111 -1.000203 5 H s 65 -0.909410 3 H s
45 -0.735157 2 C s 78 0.721120 4 S s
Vector 42 Occ=0.000000D+00 E= 4.669490D-01
MO Center= 7.4D-01, -3.7D-01, -6.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.018605 4 S s 49 3.677832 2 C s
96 -1.644795 4 S py 91 1.591533 4 S px
92 1.278626 4 S py 52 -1.085577 2 C pz
65 -1.083021 3 H s 50 1.035541 2 C px
93 -1.029089 4 S pz 110 0.829254 5 H s
Vector 43 Occ=0.000000D+00 E= 4.801249D-01
MO Center= 2.7D-01, -2.4D-01, -5.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.269152 2 C s 22 -2.636621 1 Cl s
91 -1.691339 4 S px 110 1.412092 5 H s
95 1.338732 4 S px 94 -1.067061 4 S s
23 -1.057169 1 Cl px 65 -0.953771 3 H s
51 0.734533 2 C py 88 0.563334 4 S px
Vector 44 Occ=0.000000D+00 E= 5.132890D-01
MO Center= 6.2D-01, -4.3D-01, -6.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.874315 2 C s 94 -3.819691 4 S s
22 -3.748175 1 Cl s 52 -1.886687 2 C pz
50 -1.567608 2 C px 111 0.963638 5 H s
23 -0.889616 1 Cl px 96 -0.854445 4 S py
95 0.742621 4 S px 66 0.618740 3 H s
Vector 45 Occ=0.000000D+00 E= 5.270107D-01
MO Center= -1.2D-01, -4.3D-02, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.438678 2 C s 110 -1.889746 5 H s
66 -1.875715 3 H s 65 -1.537182 3 H s
50 1.204096 2 C px 19 1.139052 1 Cl px
52 1.131602 2 C pz 93 -1.110746 4 S pz
91 -1.028477 4 S px 23 -0.808952 1 Cl px
Vector 46 Occ=0.000000D+00 E= 5.412990D-01
MO Center= 1.3D-01, -2.9D-01, -4.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.690508 5 H s 49 2.567055 2 C s
94 -1.995287 4 S s 93 1.625482 4 S pz
97 -1.452065 4 S pz 92 -1.213672 4 S py
22 -1.088894 1 Cl s 111 -1.038607 5 H s
20 -0.868555 1 Cl py 109 -0.729840 5 H s
Vector 47 Occ=0.000000D+00 E= 5.548580D-01
MO Center= -1.0D+00, 1.8D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.581684 2 C s 49 2.483862 2 C s
19 -2.117709 1 Cl px 65 -2.104116 3 H s
66 -1.763615 3 H s 93 -1.494635 4 S pz
52 1.423431 2 C pz 23 0.962762 1 Cl px
97 0.877985 4 S pz 51 0.820606 2 C py
Vector 48 Occ=0.000000D+00 E= 5.743127D-01
MO Center= -6.6D-01, -4.5D-02, 2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.672898 2 C s 52 1.827898 2 C pz
66 -1.815388 3 H s 65 -1.636524 3 H s
110 1.382243 5 H s 94 -1.201569 4 S s
50 1.097476 2 C px 25 -1.015042 1 Cl pz
51 0.929169 2 C py 92 -0.886951 4 S py
Vector 49 Occ=0.000000D+00 E= 5.867150D-01
MO Center= -1.0D+00, 1.5D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.625428 2 C s 94 -3.098140 4 S s
65 -1.365943 3 H s 21 -1.335227 1 Cl pz
22 -1.145734 1 Cl s 20 1.066250 1 Cl py
50 0.998297 2 C px 25 0.959011 1 Cl pz
46 -0.960658 2 C px 19 -0.909968 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.080299D-01
MO Center= -1.0D+00, 4.6D-02, 6.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.179388 2 C s 94 -3.135694 4 S s
52 -2.557608 2 C pz 22 -2.514450 1 Cl s
66 2.516501 3 H s 21 1.563164 1 Cl pz
50 -1.388221 2 C px 97 -1.282156 4 S pz
65 1.000161 3 H s 25 -0.936932 1 Cl pz
Vector 51 Occ=0.000000D+00 E= 6.236211D-01
MO Center= -5.7D-01, -3.0D-02, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.072834 4 S s 66 -1.657452 3 H s
52 1.403615 2 C pz 65 -1.251522 3 H s
50 1.158840 2 C px 22 0.642805 1 Cl s
32 -0.610350 1 Cl d -1 20 -0.588194 1 Cl py
64 0.583764 3 H s 111 -0.496017 5 H s
Vector 52 Occ=0.000000D+00 E= 6.261788D-01
MO Center= -8.2D-01, 1.3D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.648895 1 Cl py 94 1.576711 4 S s
22 -0.991317 1 Cl s 24 -0.905316 1 Cl py
78 -0.813699 4 S s 110 0.803977 5 H s
17 -0.749144 1 Cl py 92 -0.616941 4 S py
49 -0.613864 2 C s 23 -0.581931 1 Cl px
Vector 53 Occ=0.000000D+00 E= 6.488744D-01
MO Center= -4.2D-01, -1.6D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.557753 1 Cl s 46 2.542810 2 C px
94 -2.158749 4 S s 19 1.768125 1 Cl px
93 -1.469360 4 S pz 111 1.039793 5 H s
6 0.999619 1 Cl s 65 -0.950614 3 H s
50 0.920200 2 C px 47 -0.755873 2 C py
Vector 54 Occ=0.000000D+00 E= 6.884688D-01
MO Center= 5.9D-01, -6.2D-02, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.529024 3 H s 48 -2.060713 2 C pz
111 2.034701 5 H s 46 -1.552735 2 C px
49 -1.526949 2 C s 97 1.222760 4 S pz
110 -1.204079 5 H s 93 -1.074062 4 S pz
94 -0.885798 4 S s 78 0.833831 4 S s
Vector 55 Occ=0.000000D+00 E= 7.256622D-01
MO Center= 4.8D-01, -2.3D-01, 9.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.590777 3 H s 45 -1.875256 2 C s
47 -1.725178 2 C py 49 -1.068225 2 C s
48 -0.943775 2 C pz 51 0.877632 2 C py
97 0.854190 4 S pz 94 0.785553 4 S s
43 0.694347 2 C py 78 -0.676823 4 S s
Vector 56 Occ=0.000000D+00 E= 7.431749D-01
MO Center= 4.8D-01, -2.2D-01, 3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.299859 4 S s 78 -3.157037 4 S s
48 -2.396264 2 C pz 111 -1.451757 5 H s
65 1.432599 3 H s 49 -1.359259 2 C s
52 1.323151 2 C pz 110 1.293153 5 H s
66 -0.944800 3 H s 50 -0.925967 2 C px
Vector 57 Occ=0.000000D+00 E= 7.793191D-01
MO Center= -7.3D-02, -1.3D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.509041 4 S s 94 -1.991265 4 S s
48 1.824127 2 C pz 21 -1.341599 1 Cl pz
49 -1.337821 2 C s 45 1.232273 2 C s
111 1.178764 5 H s 66 1.146312 3 H s
25 0.889790 1 Cl pz 52 -0.867258 2 C pz
Vector 58 Occ=0.000000D+00 E= 8.258849D-01
MO Center= 6.2D-01, -4.3D-01, 5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.084403 2 C s 45 3.837957 2 C s
97 1.785362 4 S pz 64 -1.721325 3 H s
94 1.685738 4 S s 46 1.537596 2 C px
50 -1.342817 2 C px 66 1.183361 3 H s
93 -1.171471 4 S pz 22 -1.075134 1 Cl s
Vector 59 Occ=0.000000D+00 E= 8.816703D-01
MO Center= -3.4D-01, -4.7D-02, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.038383 4 S s 22 -2.563887 1 Cl s
78 -2.029524 4 S s 48 -1.635884 2 C pz
52 1.565583 2 C pz 45 1.290566 2 C s
66 -1.278768 3 H s 47 -1.249178 2 C py
51 1.190870 2 C py 97 1.108911 4 S pz
Vector 60 Occ=0.000000D+00 E= 9.156234D-01
MO Center= 1.0D-01, -3.0D-01, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.963862 1 Cl s 46 -1.883589 2 C px
50 1.858398 2 C px 64 1.507795 3 H s
6 -1.369343 1 Cl s 49 -1.174345 2 C s
48 -1.043341 2 C pz 66 -1.032312 3 H s
47 -0.965402 2 C py 52 0.665220 2 C pz
Vector 61 Occ=0.000000D+00 E= 9.209842D-01
MO Center= 4.2D-01, -3.1D-01, -3.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.203955 2 C s 94 -3.933931 4 S s
45 -3.359184 2 C s 22 -2.041022 1 Cl s
78 1.513810 4 S s 64 1.371811 3 H s
41 1.013075 2 C s 95 0.961676 4 S px
97 -0.934373 4 S pz 46 -0.911071 2 C px
Vector 62 Occ=0.000000D+00 E= 9.487195D-01
MO Center= 4.8D-01, -2.2D-01, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.599625 4 S s 94 1.549179 4 S s
52 1.452671 2 C pz 22 -1.144473 1 Cl s
49 -1.112356 2 C s 77 -1.095534 4 S s
45 1.031593 2 C s 97 0.798861 4 S pz
111 0.753728 5 H s 116 0.708276 5 H py
Vector 63 Occ=0.000000D+00 E= 9.776477D-01
MO Center= 6.3D-01, -1.3D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.809113 2 C s 78 3.077040 4 S s
45 -2.967569 2 C s 94 -2.845495 4 S s
22 -1.930368 1 Cl s 77 -1.393679 4 S s
92 0.935958 4 S py 96 -0.876025 4 S py
115 -0.861810 5 H px 64 0.822491 3 H s
Vector 64 Occ=0.000000D+00 E= 1.027994D+00
MO Center= 3.0D-01, -1.7D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.648078 4 S s 49 -1.535693 2 C s
45 -1.492459 2 C s 22 1.325213 1 Cl s
77 -0.992588 4 S s 93 0.920553 4 S pz
46 -0.873427 2 C px 91 -0.780870 4 S px
52 0.620039 2 C pz 92 0.613054 4 S py
Vector 65 Occ=0.000000D+00 E= 1.047150D+00
MO Center= 4.7D-01, -2.3D-01, 5.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.571295 2 C s 94 2.287143 4 S s
78 -1.883299 4 S s 46 -1.206008 2 C px
47 1.200174 2 C py 22 -1.079269 1 Cl s
48 -1.030552 2 C pz 92 -0.999900 4 S py
96 0.838285 4 S py 41 -0.816273 2 C s
Vector 66 Occ=0.000000D+00 E= 1.084942D+00
MO Center= 1.8D-01, -4.7D-02, 5.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.894524 2 C s 22 -2.429517 1 Cl s
48 1.919496 2 C pz 94 -1.700218 4 S s
78 1.199653 4 S s 45 -1.047435 2 C s
52 -0.990718 2 C pz 23 -0.869275 1 Cl px
6 0.727557 1 Cl s 46 -0.710251 2 C px
Vector 67 Occ=0.000000D+00 E= 1.169788D+00
MO Center= -8.8D-02, -2.0D-01, 3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.092081 1 Cl s 45 -2.127854 2 C s
78 1.379954 4 S s 5 1.308766 1 Cl s
64 1.252968 3 H s 94 -1.212293 4 S s
6 -1.191995 1 Cl s 50 1.182808 2 C px
59 -1.045666 2 C d -1 23 1.021579 1 Cl px
Vector 68 Occ=0.000000D+00 E= 1.259158D+00
MO Center= 1.7D-01, -1.4D-01, 5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.281109 2 C s 78 -2.204817 4 S s
49 -1.861036 2 C s 64 -1.459678 3 H s
22 1.316415 1 Cl s 46 1.210409 2 C px
6 -1.056905 1 Cl s 48 -0.993012 2 C pz
93 -0.992492 4 S pz 5 0.892789 1 Cl s
Vector 69 Occ=0.000000D+00 E= 1.318933D+00
MO Center= 2.1D-01, -1.4D-01, 5.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.576249 4 S s 45 -2.804241 2 C s
94 -2.755381 4 S s 48 2.723325 2 C pz
46 -1.896783 2 C px 6 -1.730063 1 Cl s
49 1.533135 2 C s 90 1.365938 4 S pz
52 -1.223968 2 C pz 60 -1.217606 2 C d 0
Vector 70 Occ=0.000000D+00 E= 1.365806D+00
MO Center= 1.6D-01, -1.6D-01, 6.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.452797 2 C s 65 -2.042240 3 H s
6 1.946239 1 Cl s 46 1.574807 2 C px
61 1.497235 2 C d 1 78 -1.420847 4 S s
64 1.374229 3 H s 66 -1.251150 3 H s
52 1.148273 2 C pz 5 -0.881126 1 Cl s
Vector 71 Occ=0.000000D+00 E= 1.390526D+00
MO Center= -4.8D-01, 1.2D-02, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -5.597153 2 C s 6 5.502711 1 Cl s
22 -2.861136 1 Cl s 46 2.666313 2 C px
49 2.619739 2 C s 19 2.158698 1 Cl px
78 2.094397 4 S s 5 -1.844524 1 Cl s
23 -1.392195 1 Cl px 48 1.392220 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.433629D+00
MO Center= 4.5D-01, 1.9D-01, -1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.390700 5 H s 45 2.350911 2 C s
78 2.078754 4 S s 116 1.875567 5 H py
109 -1.846311 5 H s 6 -1.641382 1 Cl s
90 -1.528680 4 S pz 89 1.496880 4 S py
117 -1.481413 5 H pz 22 1.230831 1 Cl s
Vector 73 Occ=0.000000D+00 E= 1.482604D+00
MO Center= 3.5D-01, -3.2D-01, 8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.925066 2 C d 0 90 -1.887844 4 S pz
78 -1.777632 4 S s 49 -1.475749 2 C s
45 1.468404 2 C s 46 1.416215 2 C px
94 1.354510 4 S s 48 -1.328731 2 C pz
61 1.199725 2 C d 1 62 -1.154438 2 C d 2
Vector 74 Occ=0.000000D+00 E= 1.609537D+00
MO Center= 7.0D-01, -8.7D-02, 1.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.661100 3 H s 45 4.266577 2 C s
65 -3.101741 3 H s 48 2.593410 2 C pz
72 2.361272 3 H pz 70 1.761141 3 H px
61 -1.623266 2 C d 1 41 1.577610 2 C s
44 1.485521 2 C pz 46 1.394799 2 C px
Vector 75 Occ=0.000000D+00 E= 1.847680D+00
MO Center= 9.5D-01, -6.6D-01, -8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.649149 4 S py 88 1.453494 4 S px
86 -1.302230 4 S py 85 -1.201423 4 S px
91 -0.961005 4 S px 92 -0.888074 4 S py
66 -0.594344 3 H s 95 0.469447 4 S px
96 0.460744 4 S py 94 0.444419 4 S s
Vector 76 Occ=0.000000D+00 E= 1.934274D+00
MO Center= 1.0D+00, -7.9D-01, -7.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.385053 4 S py 88 -1.967080 4 S px
78 1.906252 4 S s 109 -1.543524 5 H s
94 -1.431540 4 S s 86 -1.310026 4 S py
85 1.200049 4 S px 90 -1.159334 4 S pz
45 -1.022505 2 C s 49 0.736147 2 C s
Vector 77 Occ=0.000000D+00 E= 2.062919D+00
MO Center= 9.2D-01, -6.8D-01, -8.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.825482 4 S s 45 3.126229 2 C s
90 -3.109769 4 S pz 49 -2.915329 2 C s
78 -2.437319 4 S s 87 1.649904 4 S pz
48 -1.623950 2 C pz 52 1.448026 2 C pz
88 1.189745 4 S px 111 -0.757747 5 H s
Vector 78 Occ=0.000000D+00 E= 2.322796D+00
MO Center= 7.5D-01, -6.0D-01, -6.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.348757 2 C s 102 -0.915124 4 S d 2
107 0.751697 4 S d 2 22 -0.697837 1 Cl s
78 -0.578636 4 S s 14 -0.451618 1 Cl py
17 0.441913 1 Cl py 109 0.431097 5 H s
64 0.424162 3 H s 101 0.388704 4 S d 1
Vector 79 Occ=0.000000D+00 E= 2.349483D+00
MO Center= 6.1D-01, -5.6D-01, -6.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.226748 4 S s 109 -0.943368 5 H s
45 -0.769531 2 C s 17 -0.752562 1 Cl py
104 -0.718636 4 S d -1 14 0.675252 1 Cl py
98 0.677516 4 S d -2 99 0.674389 4 S d -1
103 -0.667649 4 S d -2 22 -0.554735 1 Cl s
Vector 80 Occ=0.000000D+00 E= 2.373380D+00
MO Center= 6.6D-01, -5.5D-01, -6.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.996826 2 C s 65 -0.870390 3 H s
101 -0.730445 4 S d 1 106 0.698736 4 S d 1
46 0.517532 2 C px 100 0.515330 4 S d 0
50 0.507394 2 C px 94 -0.474656 4 S s
105 -0.432166 4 S d 0 64 0.417531 3 H s
Vector 81 Occ=0.000000D+00 E= 2.395021D+00
MO Center= -8.7D-01, -1.5D-03, 1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.788000 1 Cl py 14 -1.619550 1 Cl py
20 -1.065256 1 Cl py 8 0.631297 1 Cl py
16 0.627419 1 Cl px 78 0.595991 4 S s
13 -0.567080 1 Cl px 24 0.565231 1 Cl py
109 -0.532577 5 H s 48 0.405266 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.418826D+00
MO Center= -1.3D+00, 2.4D-01, 4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.131179 1 Cl pz 15 -1.897421 1 Cl pz
21 -1.342178 1 Cl pz 49 -1.269517 2 C s
64 -0.933635 3 H s 25 0.770953 1 Cl pz
9 0.734718 1 Cl pz 22 0.505825 1 Cl s
45 0.499898 2 C s 94 0.457865 4 S s
Vector 83 Occ=0.000000D+00 E= 2.431904D+00
MO Center= 3.6D-01, -3.9D-01, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.069818 2 C s 94 0.847678 4 S s
78 -0.821949 4 S s 49 -0.789303 2 C s
103 0.653565 4 S d -2 98 -0.643988 4 S d -2
104 -0.548956 4 S d -1 99 0.531831 4 S d -1
64 -0.437478 3 H s 89 -0.433937 4 S py
Vector 84 Occ=0.000000D+00 E= 2.483710D+00
MO Center= -1.0D+00, 1.3D-01, 2.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.905102 5 H s 90 0.806692 4 S pz
27 0.753317 1 Cl d -1 45 -0.658567 2 C s
32 -0.506220 1 Cl d -1 28 -0.497809 1 Cl d 0
110 -0.485657 5 H s 78 0.460451 4 S s
52 -0.438731 2 C pz 104 0.426251 4 S d -1
Vector 85 Occ=0.000000D+00 E= 2.500883D+00
MO Center= -7.0D-01, 2.0D-02, 9.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.460772 1 Cl px 109 -1.298942 5 H s
49 1.202720 2 C s 22 -1.156109 1 Cl s
13 -1.145063 1 Cl px 90 -1.105877 4 S pz
46 0.864916 2 C px 94 -0.732580 4 S s
6 0.720683 1 Cl s 19 -0.651300 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.510140D+00
MO Center= -7.7D-01, 5.3D-02, 1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.125008 2 C s 94 -1.075611 4 S s
22 -0.784772 1 Cl s 28 -0.668265 1 Cl d 0
52 -0.583169 2 C pz 27 -0.518595 1 Cl d -1
105 0.514468 4 S d 0 90 0.507635 4 S pz
16 0.493967 1 Cl px 89 -0.480857 4 S py
Vector 87 Occ=0.000000D+00 E= 2.591491D+00
MO Center= -8.8D-01, 1.8D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.638177 2 C s 78 -1.419553 4 S s
90 -1.122792 4 S pz 48 -1.075147 2 C pz
22 0.895759 1 Cl s 26 0.888641 1 Cl d -2
109 -0.769715 5 H s 31 -0.711833 1 Cl d -2
16 -0.704352 1 Cl px 106 -0.564474 4 S d 1
Vector 88 Occ=0.000000D+00 E= 2.627006D+00
MO Center= -8.0D-01, -3.7D-02, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.656253 2 C s 90 -1.543395 4 S pz
49 -1.324915 2 C s 22 1.215996 1 Cl s
109 -1.214443 5 H s 78 -0.995451 4 S s
30 -0.785910 1 Cl d 2 48 -0.750624 2 C pz
106 -0.730519 4 S d 1 35 0.663505 1 Cl d 2
Vector 89 Occ=0.000000D+00 E= 2.655658D+00
MO Center= -6.5D-01, 1.7D-02, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.821303 2 C s 64 1.601205 3 H s
45 -1.487892 2 C s 46 -1.126530 2 C px
90 1.107777 4 S pz 29 -0.822524 1 Cl d 1
78 0.817533 4 S s 109 0.784929 5 H s
94 -0.750556 4 S s 34 0.743281 1 Cl d 1
Vector 90 Occ=0.000000D+00 E= 2.754008D+00
MO Center= 4.2D-01, 6.2D-02, -8.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.535112 5 H s 78 2.343109 4 S s
94 -1.793341 4 S s 48 1.394352 2 C pz
108 1.321659 5 H s 45 -1.173863 2 C s
110 1.098125 5 H s 64 -1.069443 3 H s
89 0.844968 4 S py 88 -0.811626 4 S px
Vector 91 Occ=0.000000D+00 E= 2.843293D+00
MO Center= -2.5D-01, -4.2D-02, 5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.392184 3 H s 6 2.272587 1 Cl s
46 2.032758 2 C px 16 1.606481 1 Cl px
109 1.492785 5 H s 48 1.401195 2 C pz
13 -0.980203 1 Cl px 49 -0.956646 2 C s
66 0.959128 3 H s 45 -0.926577 2 C s
Vector 92 Occ=0.000000D+00 E= 2.894530D+00
MO Center= 1.7D-01, -1.4D-01, 6.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.629794 2 C s 64 -1.587620 3 H s
43 -1.177083 2 C py 49 -1.052885 2 C s
39 1.032431 2 C py 47 1.033135 2 C py
109 -0.949845 5 H s 6 -0.886573 1 Cl s
63 0.629036 3 H s 66 0.632068 3 H s
Vector 93 Occ=0.000000D+00 E= 2.999153D+00
MO Center= 8.7D-02, -1.6D-01, 6.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.167565 2 C s 49 -3.788275 2 C s
64 -3.428561 3 H s 78 -2.324627 4 S s
94 2.167840 4 S s 6 -1.943505 1 Cl s
90 -1.381007 4 S pz 16 -1.369454 1 Cl px
72 1.168656 3 H pz 43 0.907471 2 C py
Vector 94 Occ=0.000000D+00 E= 3.314975D+00
MO Center= 2.0D-01, -3.0D-01, 5.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.142844 1 Cl s 16 1.595929 1 Cl px
44 -1.586355 2 C pz 45 -1.566109 2 C s
42 1.306515 2 C px 64 1.252601 3 H s
90 -1.179309 4 S pz 43 -0.954199 2 C py
78 -0.896586 4 S s 38 -0.848033 2 C px
Vector 95 Occ=0.000000D+00 E= 3.390297D+00
MO Center= 4.1D-01, -2.3D-01, 8.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.545949 3 H s 45 -1.704167 2 C s
49 0.906780 2 C s 78 0.877369 4 S s
65 -0.852952 3 H s 42 -0.841895 2 C px
60 -0.771300 2 C d 0 61 0.758106 2 C d 1
66 -0.642099 3 H s 46 -0.555917 2 C px
Vector 96 Occ=0.000000D+00 E= 3.452928D+00
MO Center= 3.2D-01, -2.2D-01, 6.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.074617 3 H s 48 -1.003056 2 C pz
49 0.954824 2 C s 6 -0.922346 1 Cl s
46 -0.718219 2 C px 58 -0.648494 2 C d -2
53 0.598927 2 C d -2 59 -0.555973 2 C d -1
54 0.521597 2 C d -1 42 -0.513064 2 C px
Vector 97 Occ=0.000000D+00 E= 3.485245D+00
MO Center= 2.7D-01, -2.9D-01, 7.2D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.780880 2 C d -2 57 0.598883 2 C d 2
58 -0.597740 2 C d -2 62 -0.487681 2 C d 2
45 -0.483573 2 C s 64 0.474808 3 H s
54 -0.437377 2 C d -1 42 -0.366476 2 C px
56 0.297125 2 C d 1 59 0.262566 2 C d -1
Vector 98 Occ=0.000000D+00 E= 3.542664D+00
MO Center= 2.1D-01, -2.6D-01, 6.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.449004 3 H s 44 2.270751 2 C pz
42 1.920692 2 C px 6 1.222991 1 Cl s
72 1.092123 3 H pz 40 -1.037737 2 C pz
16 1.030269 1 Cl px 38 -0.904042 2 C px
45 0.875982 2 C s 70 0.871543 3 H px
Vector 99 Occ=0.000000D+00 E= 3.569707D+00
MO Center= 2.2D-01, -2.7D-01, 7.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.543600 2 C s 61 0.944138 2 C d 1
56 -0.679423 2 C d 1 6 0.671660 1 Cl s
65 -0.614098 3 H s 16 0.605454 1 Cl px
57 -0.587674 2 C d 2 54 -0.534225 2 C d -1
64 0.455213 3 H s 46 0.428177 2 C px
Vector 100 Occ=0.000000D+00 E= 3.682774D+00
MO Center= 2.5D-01, -2.5D-01, 7.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.249687 4 S s 60 -0.928650 2 C d 0
48 0.835207 2 C pz 46 -0.825131 2 C px
55 0.792844 2 C d 0 94 -0.753752 4 S s
61 -0.720863 2 C d 1 45 -0.606663 2 C s
56 0.514397 2 C d 1 62 0.485095 2 C d 2
Vector 101 Occ=0.000000D+00 E= 3.889083D+00
MO Center= 4.6D-01, 3.8D-01, -1.6D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.965355 5 H px 49 0.823418 2 C s
22 -0.818239 1 Cl s 113 0.714977 5 H py
115 -0.630074 5 H px 116 -0.493545 5 H py
6 -0.358161 1 Cl s 46 -0.330078 2 C px
50 -0.311819 2 C px 114 0.300806 5 H pz
Vector 102 Occ=0.000000D+00 E= 3.957769D+00
MO Center= 4.5D-01, 3.6D-01, -1.5D+00, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.114664 4 S s 112 0.773260 5 H px
113 -0.765206 5 H py 116 0.670267 5 H py
48 0.634677 2 C pz 114 -0.604111 5 H pz
115 -0.601857 5 H px 94 -0.570020 4 S s
110 -0.413224 5 H s 89 0.360104 4 S py
Vector 103 Occ=0.000000D+00 E= 4.069994D+00
MO Center= 6.1D-01, 2.2D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.819679 5 H pz 117 0.809148 5 H pz
110 0.790699 5 H s 78 -0.719929 4 S s
68 -0.664276 3 H py 116 -0.632179 5 H py
113 0.507159 5 H py 71 0.496194 3 H py
48 0.419836 2 C pz 69 0.418795 3 H pz
Vector 104 Occ=0.000000D+00 E= 4.104088D+00
MO Center= 6.1D-01, 8.6D-02, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.822832 3 H py 78 -0.759258 4 S s
71 -0.743187 3 H py 22 -0.681515 1 Cl s
49 0.666303 2 C s 110 0.647390 5 H s
114 -0.625865 5 H pz 117 0.626536 5 H pz
116 -0.569482 5 H py 113 0.514843 5 H py
Vector 105 Occ=0.000000D+00 E= 4.163408D+00
MO Center= 7.3D-01, -7.2D-02, 1.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.114048 2 C px 67 0.933002 3 H px
78 -0.934926 4 S s 70 -0.902398 3 H px
6 0.751402 1 Cl s 72 0.624563 3 H pz
69 -0.579525 3 H pz 22 0.518001 1 Cl s
48 -0.424832 2 C pz 47 -0.393572 2 C py
Vector 106 Occ=0.000000D+00 E= 4.895444D+00
MO Center= 6.6D-01, -1.1D-01, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.849523 2 C s 65 -1.361995 3 H s
69 -0.992709 3 H pz 67 -0.743735 3 H px
56 0.641672 2 C d 1 44 -0.601795 2 C pz
6 -0.583318 1 Cl s 72 0.552517 3 H pz
42 -0.463700 2 C px 16 -0.420048 1 Cl px
Vector 107 Occ=0.000000D+00 E= 7.967919D+00
MO Center= 9.5D-01, -6.6D-01, -8.4D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.007554 4 S s 75 -2.550481 4 S s
77 -1.855605 4 S s 78 0.790823 4 S s
94 -0.659993 4 S s 111 0.511588 5 H s
74 0.452814 4 S s 96 -0.315071 4 S py
89 -0.299786 4 S py 109 0.281124 5 H s
Vector 108 Occ=0.000000D+00 E= 9.802796D+00
MO Center= -1.4D+00, 2.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.195940 1 Cl s 3 -2.675222 1 Cl s
5 -2.081234 1 Cl s 22 -1.841131 1 Cl s
6 1.827191 1 Cl s 49 1.255931 2 C s
45 -0.808799 2 C s 23 -0.695258 1 Cl px
50 -0.589539 2 C px 19 0.499307 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.729169D+01
MO Center= 9.7D-01, -6.8D-01, -8.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.982926 4 S px 83 0.927944 4 S py
79 -0.863194 4 S px 80 -0.814847 4 S py
85 -0.686963 4 S px 86 -0.649667 4 S py
88 0.442940 4 S px 89 0.433912 4 S py
84 0.277041 4 S pz 91 -0.268719 4 S px
Vector 110 Occ=0.000000D+00 E= 1.738631D+01
MO Center= 9.7D-01, -6.8D-01, -8.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.006252 4 S py 80 -0.877130 4 S py
82 -0.798844 4 S px 86 -0.744688 4 S py
79 0.696514 4 S px 89 0.661645 4 S py
85 0.587920 4 S px 84 -0.534987 4 S pz
88 -0.492084 4 S px 81 0.466176 4 S pz
Vector 111 Occ=0.000000D+00 E= 1.755321D+01
MO Center= 9.6D-01, -6.8D-01, -8.4D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.272997 4 S pz 45 1.209169 2 C s
94 1.199058 4 S s 49 -1.125312 2 C s
81 1.095416 4 S pz 90 -1.095582 4 S pz
87 1.026105 4 S pz 78 -0.929567 4 S s
82 0.569885 4 S px 48 -0.565083 2 C pz
Vector 112 Occ=0.000000D+00 E= 2.361057D+01
MO Center= 2.5D-01, -3.0D-01, 7.0D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.202112 2 C s 36 2.025489 2 C s
64 -0.708038 3 H s 41 0.667363 2 C s
49 0.375058 2 C s 94 -0.357923 4 S s
48 0.319115 2 C pz 72 0.234102 3 H pz
46 0.224243 2 C px 10 0.216021 1 Cl px
Vector 113 Occ=0.000000D+00 E= 2.586660D+01
MO Center= -1.4D+00, 2.4D-01, 4.7D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.255961 1 Cl py 8 3.225756 1 Cl py
14 -2.298487 1 Cl py 17 1.217292 1 Cl py
10 1.089294 1 Cl px 7 1.079128 1 Cl px
13 -0.767813 1 Cl px 20 -0.584669 1 Cl py
16 0.398464 1 Cl px 24 0.308951 1 Cl py
Vector 114 Occ=0.000000D+00 E= 2.599584D+01
MO Center= -1.4D+00, 2.4D-01, 4.8D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.444572 1 Cl pz 9 3.416805 1 Cl pz
15 -2.456937 1 Cl pz 18 1.345859 1 Cl pz
21 -0.646542 1 Cl pz 49 -0.380234 2 C s
25 0.370027 1 Cl pz 22 0.340133 1 Cl s
11 0.297664 1 Cl py 8 0.295191 1 Cl py
Vector 115 Occ=0.000000D+00 E= 2.701000D+01
MO Center= -1.3D+00, 2.3D-01, 4.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.369114 1 Cl px 10 3.363756 1 Cl px
13 -2.614856 1 Cl px 16 1.916893 1 Cl px
45 -1.519814 2 C s 6 1.434076 1 Cl s
8 -1.118420 1 Cl py 11 -1.116651 1 Cl py
49 1.065396 2 C s 14 0.867925 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.884768D+02
MO Center= 9.7D-01, -6.8D-01, -8.5D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880712 4 S s 73 -1.538500 4 S s
75 -1.364948 4 S s 76 0.909182 4 S s
77 -0.403593 4 S s 78 0.184940 4 S s
94 -0.158642 4 S s 111 0.112547 5 H s
96 -0.070585 4 S py 89 -0.058964 4 S py
Vector 117 Occ=0.000000D+00 E= 2.151018D+02
MO Center= -1.4D+00, 2.4D-01, 4.7D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918874 1 Cl s 1 -1.542342 1 Cl s
3 -1.457672 1 Cl s 4 0.997875 1 Cl s
5 -0.472003 1 Cl s 22 -0.424707 1 Cl s
6 0.412248 1 Cl s 49 0.288705 2 C s
45 -0.179781 2 C s 23 -0.158938 1 Cl px
center of mass
--------------
x = -0.29239013 y = -0.38760700 z = -0.05344069
moments of inertia (a.u.)
------------------
199.509289640112 127.673691032953 165.625180111708
127.673691032953 486.202983077420 -66.588757396857
165.625180111708 -66.588757396857 390.884226959872
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.208314 4.551242 4.551242 -9.310799
1 0 1 0 0.666601 8.131463 8.131463 -15.596325
1 0 0 1 0.230282 1.454726 1.454726 -2.679170
2 2 0 0 -33.376388 -102.383497 -102.383497 171.390605
2 1 1 0 1.349407 29.896213 29.896213 -58.443019
2 1 0 1 2.614328 41.343864 41.343864 -80.073399
2 0 2 0 -32.418551 -32.363927 -32.363927 32.309302
2 0 1 1 1.076187 -15.869289 -15.869289 32.814765
2 0 0 2 -32.158085 -57.178629 -57.178629 82.199173
Line search:
step= 0.69 grad=-2.4D-02 hess= 9.7D-03 energy= -897.287196 mode=downhill
new step= 1.25 predicted energy= -897.290288
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.43010420 0.23101915 0.56144478
2 C 6.0000 0.21283943 -0.32119351 0.71965895
3 H 1.0000 0.88094301 -0.02547811 1.51062848
4 S 16.0000 0.95614118 -0.64470158 -0.84024062
5 H 1.0000 0.56079130 0.37027820 -1.69866403
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 130.0103185250
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-11.8953366049 -15.0616088921 0.4358265742
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 268.4
Time prior to 1st pass: 268.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2884449844 -1.03D+03 4.62D-03 1.33D-02 269.2
d= 0,ls=0.0,diis 2 -897.2912733039 -2.83D-03 3.08D-03 6.29D-04 269.9
d= 0,ls=0.0,diis 3 -897.2910992748 1.74D-04 2.43D-03 1.66D-03 270.7
d= 0,ls=0.0,diis 4 -897.2913219056 -2.23D-04 7.49D-04 3.82D-04 271.4
d= 0,ls=0.0,diis 5 -897.2913780874 -5.62D-05 6.78D-05 5.47D-06 272.2
d= 0,ls=0.0,diis 6 -897.2913788193 -7.32D-07 1.50D-05 3.75D-07 272.9
d= 0,ls=0.0,diis 7 -897.2913788773 -5.80D-08 1.98D-06 3.39D-08 273.7
Total DFT energy = -897.291378877274
One electron energy = -1505.111225307133
Coulomb energy = 537.643797817198
Exchange-Corr. energy = -59.834269912363
Nuclear repulsion energy = 130.010318525025
Numeric. integr. density = 41.999996710575
Total iterative time = 5.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.005050D+02
MO Center= -1.4D+00, 2.3D-01, 5.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653732 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.784389D+01
MO Center= 9.6D-01, -6.4D-01, -8.4D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654014 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.709988D+00
MO Center= 2.1D-01, -3.2D-01, 7.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563434 2 C s 37 0.462461 2 C s
Vector 4 Occ=2.000000D+00 E=-8.996884D+00
MO Center= -1.4D+00, 2.3D-01, 5.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610235 1 Cl s 3 0.496196 1 Cl s
2 -0.326370 1 Cl s 1 -0.121767 1 Cl s
5 0.062662 1 Cl s 6 -0.030352 1 Cl s
22 0.030300 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.476845D+00
MO Center= 9.6D-01, -6.4D-01, -8.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592986 4 S s 75 0.515694 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057291 4 S s
Vector 6 Occ=2.000000D+00 E=-6.822926D+00
MO Center= -1.4D+00, 2.3D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.158618 1 Cl px 8 -0.388019 1 Cl py
10 0.312571 1 Cl px 9 0.155546 1 Cl pz
11 -0.104680 1 Cl py 13 0.051442 1 Cl px
12 0.041959 1 Cl pz
Vector 7 Occ=2.000000D+00 E=-6.813116D+00
MO Center= -1.4D+00, 2.3D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.220232 1 Cl pz 12 0.329103 1 Cl pz
7 -0.125422 1 Cl px 8 0.114649 1 Cl py
15 0.053750 1 Cl pz 10 -0.033830 1 Cl px
11 0.030923 1 Cl py
Vector 8 Occ=2.000000D+00 E=-6.812629D+00
MO Center= -1.4D+00, 2.3D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.163671 1 Cl py 7 0.398877 1 Cl px
11 0.313842 1 Cl py 10 0.107577 1 Cl px
9 -0.068343 1 Cl pz 14 0.051217 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.499839D+00
MO Center= 9.6D-01, -6.4D-01, -8.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.617800 4 S pz 83 -0.340454 4 S py
81 0.330171 4 S pz 80 -0.181887 4 S py
87 0.054796 4 S pz 82 -0.041526 4 S px
86 -0.029699 4 S py
Vector 10 Occ=2.000000D+00 E=-5.494753D+00
MO Center= 9.6D-01, -6.5D-01, -8.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.502801 4 S py 82 -0.430226 4 S px
80 0.268756 4 S py 84 0.247975 4 S pz
79 -0.229990 4 S px 81 0.132604 4 S pz
86 0.043711 4 S py 85 -0.037668 4 S px
Vector 11 Occ=2.000000D+00 E=-5.488891D+00
MO Center= 9.6D-01, -6.4D-01, -8.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.559242 4 S px 83 0.361738 4 S py
79 0.299019 4 S px 84 0.236852 4 S pz
80 0.193403 4 S py 81 0.126656 4 S pz
85 0.047945 4 S px 86 0.030866 4 S py
Vector 12 Occ=2.000000D+00 E=-5.958594D-01
MO Center= -9.1D-01, 7.2D-02, 5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.522924 1 Cl s 6 0.491183 1 Cl s
4 -0.348034 1 Cl s 41 0.208767 2 C s
3 -0.188561 1 Cl s 77 0.134394 4 S s
22 -0.124349 1 Cl s 2 0.093077 1 Cl s
16 0.081228 1 Cl px 78 0.081374 4 S s
Vector 13 Occ=2.000000D+00 E=-4.810034D-01
MO Center= 4.5D-01, -3.4D-01, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.540155 4 S s 78 0.333303 4 S s
76 -0.301885 4 S s 5 -0.254189 1 Cl s
6 -0.246839 1 Cl s 75 -0.179226 4 S s
4 0.164958 1 Cl s 41 0.160747 2 C s
45 0.099920 2 C s 3 0.089636 1 Cl s
Vector 14 Occ=2.000000D+00 E=-3.358551D-01
MO Center= 1.8D-01, -1.2D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.353594 2 C s 77 -0.269993 4 S s
45 0.233775 2 C s 6 -0.220916 1 Cl s
78 -0.200878 4 S s 5 -0.195084 1 Cl s
64 0.159977 3 H s 16 0.150128 1 Cl px
76 0.146233 4 S s 90 0.141919 4 S pz
Vector 15 Occ=2.000000D+00 E=-2.101850D-01
MO Center= -4.9D-01, -3.4D-03, 5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.348168 1 Cl px 7 -0.225541 1 Cl px
42 -0.213682 2 C px 13 0.164895 1 Cl px
19 0.163475 1 Cl px 6 -0.162385 1 Cl s
64 -0.150749 3 H s 17 -0.143121 1 Cl py
38 -0.142190 2 C px 5 -0.111068 1 Cl s
Vector 16 Occ=2.000000D+00 E=-1.954876D-01
MO Center= 4.0D-01, -2.1D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.297367 4 S pz 44 -0.188388 2 C pz
109 -0.168247 5 H s 87 0.155860 4 S pz
89 -0.144096 4 S py 18 -0.142513 1 Cl pz
64 -0.138525 3 H s 40 -0.131967 2 C pz
108 -0.113593 5 H s 84 -0.111924 4 S pz
Vector 17 Occ=2.000000D+00 E=-1.364893D-01
MO Center= -2.8D-01, -1.9D-01, 1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.289821 1 Cl pz 17 -0.253983 1 Cl py
89 -0.227634 4 S py 78 0.202253 4 S s
9 -0.181142 1 Cl pz 21 0.171347 1 Cl pz
77 0.170743 4 S s 8 0.158882 1 Cl py
20 -0.147670 1 Cl py 15 0.133152 1 Cl pz
Vector 18 Occ=2.000000D+00 E=-1.077170D-01
MO Center= -7.6D-01, -3.0D-03, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.391392 1 Cl py 20 0.244302 1 Cl py
8 -0.242939 1 Cl py 16 0.220599 1 Cl px
14 0.180140 1 Cl py 78 0.179788 4 S s
18 0.154161 1 Cl pz 7 -0.137186 1 Cl px
19 0.133697 1 Cl px 77 0.132337 4 S s
Vector 19 Occ=2.000000D+00 E=-7.110591D-02
MO Center= -3.8D-01, -1.8D-01, 6.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.417580 1 Cl pz 21 0.297319 1 Cl pz
9 -0.258582 1 Cl pz 89 0.237523 4 S py
15 0.195020 1 Cl pz 90 0.169537 4 S pz
78 -0.152962 4 S s 88 -0.140899 4 S px
86 0.125668 4 S py 44 -0.121260 2 C pz
Vector 20 Occ=2.000000D+00 E=-3.186148D-02
MO Center= 6.8D-01, -4.7D-01, -5.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.426384 4 S px 91 0.262009 4 S px
89 0.246997 4 S py 85 0.209706 4 S px
17 -0.183832 1 Cl py 92 0.147793 4 S py
82 -0.146396 4 S px 20 -0.134861 1 Cl py
90 0.134401 4 S pz 86 0.117247 4 S py
Vector 21 Occ=2.000000D+00 E= 6.615048D-02
MO Center= 1.8D-01, -3.4D-01, 1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -0.514457 5 H s 94 0.507183 4 S s
51 0.367303 2 C py 47 0.351295 2 C py
43 0.301517 2 C py 39 0.201214 2 C py
110 -0.195897 5 H s 78 0.175195 4 S s
45 -0.173519 2 C s 17 -0.172339 1 Cl py
Vector 22 Occ=0.000000D+00 E= 1.155764D-01
MO Center= 8.6D-01, 6.1D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.473018 4 S s 111 -2.854552 5 H s
66 -2.052919 3 H s 52 1.209811 2 C pz
22 1.105657 1 Cl s 96 1.029465 4 S py
95 -0.853768 4 S px 49 -0.774451 2 C s
50 0.767376 2 C px 23 0.463199 1 Cl px
Vector 23 Occ=0.000000D+00 E= 1.267822D-01
MO Center= 1.2D+00, 2.5D-01, 1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.440511 2 C s 66 -3.890936 3 H s
94 -2.096448 4 S s 111 1.690451 5 H s
50 1.090505 2 C px 96 -0.663120 4 S py
52 0.615795 2 C pz 51 0.573932 2 C py
97 -0.276931 4 S pz 95 0.258147 4 S px
Vector 24 Occ=0.000000D+00 E= 1.428232D-01
MO Center= -2.1D+00, 5.1D-01, 5.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.938213 1 Cl s 49 -3.689570 2 C s
23 2.172045 1 Cl px 50 1.990705 2 C px
94 -0.882906 4 S s 24 -0.827311 1 Cl py
111 0.547294 5 H s 51 -0.517440 2 C py
5 0.245531 1 Cl s 97 -0.242425 4 S pz
Vector 25 Occ=0.000000D+00 E= 1.561628D-01
MO Center= 1.3D+00, -4.1D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.460585 4 S s 49 2.427988 2 C s
97 -2.217202 4 S pz 66 1.827071 3 H s
95 1.650690 4 S px 52 -1.607686 2 C pz
111 -1.382561 5 H s 51 -0.527069 2 C py
91 -0.511654 4 S px 92 0.409826 4 S py
Vector 26 Occ=0.000000D+00 E= 1.716398D-01
MO Center= 5.9D-01, -1.3D+00, -8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.568344 4 S s 52 1.727908 2 C pz
96 -1.598942 4 S py 66 -1.559804 3 H s
49 -1.460065 2 C s 22 0.927837 1 Cl s
92 0.894085 4 S py 95 -0.849231 4 S px
97 0.736262 4 S pz 51 0.614274 2 C py
Vector 27 Occ=0.000000D+00 E= 1.854250D-01
MO Center= 1.4D+00, -8.9D-01, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.074838 4 S pz 94 2.707103 4 S s
66 -2.058125 3 H s 49 -1.330773 2 C s
111 1.261139 5 H s 95 1.232168 4 S px
52 1.128381 2 C pz 50 -1.064395 2 C px
91 -0.788455 4 S px 22 -0.709483 1 Cl s
Vector 28 Occ=0.000000D+00 E= 2.056497D-01
MO Center= -7.8D-01, 9.4D-02, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.486491 4 S s 49 -2.490365 2 C s
52 1.657708 2 C pz 96 1.465275 4 S py
24 -1.438044 1 Cl py 66 -1.345025 3 H s
97 0.756593 4 S pz 22 0.741223 1 Cl s
20 0.598459 1 Cl py 110 -0.364433 5 H s
Vector 29 Occ=0.000000D+00 E= 2.095307D-01
MO Center= -7.5D-01, 1.4D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.759920 4 S s 66 -1.482595 3 H s
50 -1.347256 2 C px 25 1.311847 1 Cl pz
22 -1.092503 1 Cl s 45 -0.644743 2 C s
21 -0.550380 1 Cl pz 97 0.543261 4 S pz
24 0.498995 1 Cl py 78 -0.414016 4 S s
Vector 30 Occ=0.000000D+00 E= 2.171228D-01
MO Center= -5.1D-01, -2.6D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.649667 5 H s 97 2.192327 4 S pz
22 -2.110797 1 Cl s 50 -1.760495 2 C px
94 -1.659778 4 S s 96 -1.224489 4 S py
110 -0.965029 5 H s 93 -0.833277 4 S pz
23 0.804438 1 Cl px 19 -0.781335 1 Cl px
Vector 31 Occ=0.000000D+00 E= 2.224265D-01
MO Center= 4.4D-01, -3.8D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.369477 4 S s 22 -3.028793 1 Cl s
50 -2.446329 2 C px 51 1.803751 2 C py
111 -1.651375 5 H s 52 1.285239 2 C pz
25 -1.131438 1 Cl pz 110 -0.766999 5 H s
45 -0.647692 2 C s 66 -0.649272 3 H s
Vector 32 Occ=0.000000D+00 E= 2.291915D-01
MO Center= 6.1D-02, -7.5D-02, 7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.507859 2 C pz 94 3.512349 4 S s
22 3.135750 1 Cl s 66 -2.681085 3 H s
49 -2.533842 2 C s 25 -1.119610 1 Cl pz
78 0.976286 4 S s 45 -0.965526 2 C s
50 0.942724 2 C px 51 -0.906179 2 C py
Vector 33 Occ=0.000000D+00 E= 2.408707D-01
MO Center= 1.9D-02, 2.1D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.549761 4 S s 111 -2.869867 5 H s
52 2.827937 2 C pz 49 -2.409521 2 C s
110 1.808448 5 H s 50 -1.711520 2 C px
25 -1.341281 1 Cl pz 96 1.292376 4 S py
93 1.148987 4 S pz 92 -1.054970 4 S py
Vector 34 Occ=0.000000D+00 E= 2.495133D-01
MO Center= 4.1D-01, -3.4D-01, -8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 12.216144 4 S s 49 -9.169191 2 C s
111 -3.903615 5 H s 96 3.151192 4 S py
52 2.552057 2 C pz 95 -2.365018 4 S px
22 2.225900 1 Cl s 51 -1.841481 2 C py
97 1.337331 4 S pz 110 -1.176337 5 H s
Vector 35 Occ=0.000000D+00 E= 2.575503D-01
MO Center= -2.7D-01, -5.7D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.791453 2 C s 94 -10.982333 4 S s
22 -6.245231 1 Cl s 52 -4.636827 2 C pz
66 3.667815 3 H s 50 -3.475473 2 C px
95 2.603876 4 S px 97 -1.968825 4 S pz
23 -1.636850 1 Cl px 25 -1.089144 1 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.728664D-01
MO Center= 9.2D-01, 1.0D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.468119 2 C s 66 -6.838754 3 H s
94 -3.906296 4 S s 50 2.564058 2 C px
52 1.989234 2 C pz 51 1.939148 2 C py
22 -1.748210 1 Cl s 65 -1.335388 3 H s
93 -1.168008 4 S pz 23 -0.968222 1 Cl px
Vector 37 Occ=0.000000D+00 E= 2.784590D-01
MO Center= 3.8D-01, -7.9D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.452765 2 C s 94 -8.648134 4 S s
22 -5.513496 1 Cl s 52 -4.879958 2 C pz
97 -4.616730 4 S pz 66 2.238321 3 H s
111 -1.857666 5 H s 51 -1.670314 2 C py
23 -1.594786 1 Cl px 24 1.286002 1 Cl py
Vector 38 Occ=0.000000D+00 E= 3.083771D-01
MO Center= -7.4D-01, -4.8D-02, 5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.503641 1 Cl s 94 -9.466080 4 S s
50 5.736985 2 C px 23 3.969621 1 Cl px
52 -3.032123 2 C pz 97 -2.967462 4 S pz
49 -2.566948 2 C s 51 -2.250075 2 C py
6 -1.354903 1 Cl s 24 -1.360731 1 Cl py
Vector 39 Occ=0.000000D+00 E= 3.396150D-01
MO Center= 6.1D-01, -1.4D-01, 9.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.718085 3 H s 49 -3.989146 2 C s
66 3.276535 3 H s 52 -2.781912 2 C pz
50 -2.708596 2 C px 45 -1.692522 2 C s
51 -1.420097 2 C py 94 -1.363521 4 S s
48 -1.272422 2 C pz 46 -1.106326 2 C px
Vector 40 Occ=0.000000D+00 E= 4.501916D-01
MO Center= 1.3D+00, -1.1D+00, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.336349 4 S py 91 -1.797994 4 S px
96 -1.707349 4 S py 95 1.265719 4 S px
111 1.075465 5 H s 97 0.879745 4 S pz
110 -0.800179 5 H s 78 0.784754 4 S s
49 -0.700890 2 C s 19 -0.657346 1 Cl px
Vector 41 Occ=0.000000D+00 E= 4.603919D-01
MO Center= 7.2D-01, -5.3D-01, -9.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.189861 4 S s 49 -3.113782 2 C s
93 2.866483 4 S pz 52 2.161152 2 C pz
97 -1.414220 4 S pz 111 -1.403333 5 H s
96 0.964415 4 S py 110 -0.945202 5 H s
45 -0.768780 2 C s 90 -0.707050 4 S pz
Vector 42 Occ=0.000000D+00 E= 4.653368D-01
MO Center= 5.5D-01, -3.3D-01, -6.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.920403 2 C s 94 -2.093102 4 S s
92 1.656041 4 S py 96 -1.656536 4 S py
65 -1.449233 3 H s 110 0.966538 5 H s
91 0.864511 4 S px 97 -0.809710 4 S pz
22 -0.742215 1 Cl s 23 -0.664932 1 Cl px
Vector 43 Occ=0.000000D+00 E= 4.771956D-01
MO Center= 4.6D-01, -3.9D-01, -7.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.693538 2 C s 22 -2.519693 1 Cl s
91 -2.028952 4 S px 95 1.634116 4 S px
110 1.364073 5 H s 23 -0.973241 1 Cl px
92 -0.833334 4 S py 50 -0.800207 2 C px
94 -0.761138 4 S s 51 0.725568 2 C py
Vector 44 Occ=0.000000D+00 E= 5.139654D-01
MO Center= 6.0D-01, -4.5D-01, -5.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.993787 2 C s 22 -3.311621 1 Cl s
94 -2.880268 4 S s 50 -1.853023 2 C px
52 -1.688360 2 C pz 66 0.956034 3 H s
96 -0.788513 4 S py 111 0.779455 5 H s
23 -0.724676 1 Cl px 65 0.628246 3 H s
Vector 45 Occ=0.000000D+00 E= 5.296573D-01
MO Center= -4.8D-01, 7.2D-02, -9.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.409302 2 C s 110 -1.464320 5 H s
19 1.384004 1 Cl px 23 -1.106616 1 Cl px
66 -1.106393 3 H s 65 -0.983437 3 H s
22 -0.889024 1 Cl s 93 -0.861950 4 S pz
20 -0.837074 1 Cl py 45 -0.786786 2 C s
Vector 46 Occ=0.000000D+00 E= 5.456883D-01
MO Center= 1.0D-01, -2.7D-01, -4.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.743666 5 H s 49 1.730894 2 C s
93 1.731496 4 S pz 94 -1.606784 4 S s
97 -1.217038 4 S pz 92 -1.109730 4 S py
22 -1.049202 1 Cl s 111 -0.874670 5 H s
19 -0.833189 1 Cl px 50 -0.726116 2 C px
Vector 47 Occ=0.000000D+00 E= 5.555892D-01
MO Center= -7.1D-01, 9.3D-02, 4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.304183 2 C s 45 2.376384 2 C s
65 -2.134707 3 H s 93 -1.903587 4 S pz
66 -1.873909 3 H s 19 -1.836590 1 Cl px
52 1.129242 2 C pz 97 1.052547 4 S pz
110 -1.038982 5 H s 111 0.942977 5 H s
Vector 48 Occ=0.000000D+00 E= 5.739497D-01
MO Center= -7.1D-01, -4.5D-02, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.363494 2 C s 52 1.798291 2 C pz
66 -1.776223 3 H s 65 -1.590126 3 H s
110 1.230068 5 H s 25 -1.100097 1 Cl pz
50 1.088672 2 C px 51 0.962771 2 C py
19 0.908987 1 Cl px 21 0.848172 1 Cl pz
Vector 49 Occ=0.000000D+00 E= 5.854927D-01
MO Center= -1.1D+00, 1.6D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.744066 2 C s 94 -2.798740 4 S s
65 -1.544256 3 H s 21 -1.288939 1 Cl pz
50 1.148556 2 C px 20 1.068445 1 Cl py
22 -1.015151 1 Cl s 66 -0.966246 3 H s
25 0.905014 1 Cl pz 46 -0.828743 2 C px
Vector 50 Occ=0.000000D+00 E= 6.081727D-01
MO Center= -1.1D+00, 5.5D-02, 7.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.604368 2 C s 94 -3.370975 4 S s
22 -2.154323 1 Cl s 52 -2.160912 2 C pz
66 2.018180 3 H s 97 -1.409011 4 S pz
21 1.371443 1 Cl pz 50 -1.048371 2 C px
25 -0.827112 1 Cl pz 93 0.822720 4 S pz
Vector 51 Occ=0.000000D+00 E= 6.166990D-01
MO Center= -8.4D-01, 5.5D-02, 5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.952775 3 H s 50 -1.590231 2 C px
65 1.458869 3 H s 52 -1.335355 2 C pz
22 -1.263275 1 Cl s 20 1.105874 1 Cl py
94 -1.005835 4 S s 49 -0.843781 2 C s
110 0.653603 5 H s 64 -0.588193 3 H s
Vector 52 Occ=0.000000D+00 E= 6.247453D-01
MO Center= -7.4D-01, 4.5D-02, 8.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.498754 1 Cl py 94 1.372911 4 S s
24 -0.874887 1 Cl py 110 0.740070 5 H s
22 -0.713048 1 Cl s 92 -0.702371 4 S py
17 -0.668609 1 Cl py 78 -0.652187 4 S s
111 -0.526690 5 H s 96 0.515199 4 S py
Vector 53 Occ=0.000000D+00 E= 6.481721D-01
MO Center= -4.4D-01, -1.7D-01, 3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.221579 1 Cl s 94 -2.695941 4 S s
46 2.581050 2 C px 19 1.724098 1 Cl px
93 -1.618308 4 S pz 111 1.248764 5 H s
65 -0.981626 3 H s 6 0.934795 1 Cl s
50 0.890962 2 C px 47 -0.657908 2 C py
Vector 54 Occ=0.000000D+00 E= 6.950181D-01
MO Center= 5.9D-01, -8.1D-02, 3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.400094 3 H s 111 2.053696 5 H s
48 -1.797054 2 C pz 46 -1.673832 2 C px
49 -1.451390 2 C s 78 1.231799 4 S s
97 1.214120 4 S pz 110 -1.215580 5 H s
94 -1.133145 4 S s 93 -1.067186 4 S pz
Vector 55 Occ=0.000000D+00 E= 7.242222D-01
MO Center= 4.8D-01, -2.1D-01, 9.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.910014 3 H s 45 -2.096758 2 C s
47 -1.653769 2 C py 49 -1.502226 2 C s
94 1.268672 4 S s 48 -1.083083 2 C pz
97 0.994726 4 S pz 51 0.788021 2 C py
78 -0.709509 4 S s 50 -0.703651 2 C px
Vector 56 Occ=0.000000D+00 E= 7.396860D-01
MO Center= 5.0D-01, -2.7D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.291472 4 S s 78 -3.019023 4 S s
48 -2.368165 2 C pz 52 1.537202 2 C pz
111 -1.430964 5 H s 65 1.244097 3 H s
110 1.239185 5 H s 49 -1.224646 2 C s
66 -1.165856 3 H s 96 0.908122 4 S py
Vector 57 Occ=0.000000D+00 E= 7.735174D-01
MO Center= -2.1D-01, -7.4D-02, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.959611 4 S s 48 1.767104 2 C pz
21 -1.292065 1 Cl pz 94 -1.235686 4 S s
45 1.227023 2 C s 66 1.221047 3 H s
49 -1.057914 2 C s 25 0.811459 1 Cl pz
52 -0.811897 2 C pz 64 -0.722545 3 H s
Vector 58 Occ=0.000000D+00 E= 8.310673D-01
MO Center= 6.1D-01, -4.8D-01, 2.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.557916 2 C s 45 -3.780447 2 C s
97 -1.966374 4 S pz 64 1.611868 3 H s
94 -1.400226 4 S s 46 -1.345125 2 C px
93 1.291426 4 S pz 50 1.243187 2 C px
66 -1.230418 3 H s 111 -1.127730 5 H s
Vector 59 Occ=0.000000D+00 E= 8.688730D-01
MO Center= -4.3D-01, 1.6D-02, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.238228 4 S s 22 2.946778 1 Cl s
78 2.070873 4 S s 48 1.487920 2 C pz
52 -1.492057 2 C pz 97 -1.191377 4 S pz
45 -1.164269 2 C s 51 -1.169505 2 C py
66 1.145774 3 H s 47 1.107142 2 C py
Vector 60 Occ=0.000000D+00 E= 9.000176D-01
MO Center= 3.1D-01, -3.2D-01, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.255740 1 Cl s 46 -2.016142 2 C px
50 1.770150 2 C px 64 1.738993 3 H s
47 -1.207717 2 C py 6 -1.116201 1 Cl s
66 -1.113519 3 H s 48 -0.933617 2 C pz
91 0.672889 4 S px 45 -0.657256 2 C s
Vector 61 Occ=0.000000D+00 E= 9.223209D-01
MO Center= 3.0D-01, -2.2D-01, -7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.874975 2 C s 94 -3.304150 4 S s
22 -2.783299 1 Cl s 45 -2.544755 2 C s
78 1.419365 4 S s 64 1.180099 3 H s
46 -0.890147 2 C px 77 -0.889009 4 S s
23 -0.845452 1 Cl px 41 0.831999 2 C s
Vector 62 Occ=0.000000D+00 E= 9.587273D-01
MO Center= 6.6D-01, -4.1D-01, -6.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.596778 4 S s 77 -1.390322 4 S s
22 -1.171542 1 Cl s 52 1.046404 2 C pz
111 0.975511 5 H s 110 -0.800121 5 H s
49 -0.682201 2 C s 105 0.635432 4 S d 0
94 0.611545 4 S s 116 0.580877 5 H py
Vector 63 Occ=0.000000D+00 E= 9.744734D-01
MO Center= 6.4D-01, -4.8D-02, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.729794 2 C s 94 -2.809123 4 S s
45 -2.676659 2 C s 78 1.988718 4 S s
22 -1.554783 1 Cl s 77 -0.926770 4 S s
52 -0.871679 2 C pz 97 -0.832765 4 S pz
93 0.754725 4 S pz 115 -0.728729 5 H px
Vector 64 Occ=0.000000D+00 E= 9.919866D-01
MO Center= 1.5D-01, -1.1D-01, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.843262 4 S s 46 -1.381972 2 C px
49 -1.161344 2 C s 45 -0.979037 2 C s
52 0.891282 2 C pz 94 0.849078 4 S s
93 0.834811 4 S pz 77 -0.813267 4 S s
22 0.585581 1 Cl s 64 0.567677 3 H s
Vector 65 Occ=0.000000D+00 E= 1.061930D+00
MO Center= 5.2D-01, -2.0D-01, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.460420 2 C s 78 -2.615033 4 S s
94 2.356189 4 S s 22 -1.485572 1 Cl s
47 1.217317 2 C py 92 -1.126383 4 S py
48 -1.091389 2 C pz 91 0.978863 4 S px
95 -0.918339 4 S px 41 -0.903108 2 C s
Vector 66 Occ=0.000000D+00 E= 1.072785D+00
MO Center= 1.8D-01, -1.2D-01, 6.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.807735 2 C s 94 -2.163121 4 S s
48 1.995767 2 C pz 22 -1.964706 1 Cl s
78 1.461864 4 S s 45 -1.282607 2 C s
52 -1.080154 2 C pz 46 -0.712885 2 C px
72 -0.714323 3 H pz 23 -0.703795 1 Cl px
Vector 67 Occ=0.000000D+00 E= 1.162686D+00
MO Center= -6.3D-02, -2.3D-01, 4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.104905 1 Cl s 45 -1.984213 2 C s
64 1.471705 3 H s 6 -1.333031 1 Cl s
50 1.329204 2 C px 5 1.245881 1 Cl s
78 1.159730 4 S s 59 -1.089098 2 C d -1
94 -1.039129 4 S s 23 1.011472 1 Cl px
Vector 68 Occ=0.000000D+00 E= 1.255579D+00
MO Center= -3.3D-02, -1.1D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.632139 2 C s 49 -2.064340 2 C s
22 1.730085 1 Cl s 64 -1.642728 3 H s
6 -1.480107 1 Cl s 78 -1.423630 4 S s
5 1.219444 1 Cl s 58 1.033129 2 C d -2
46 0.859255 2 C px 23 0.796697 1 Cl px
Vector 69 Occ=0.000000D+00 E= 1.318238D+00
MO Center= 2.8D-01, -2.0D-01, 5.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.505565 2 C s 78 -3.450307 4 S s
48 -2.709993 2 C pz 94 2.435738 4 S s
49 -2.240502 2 C s 46 1.760702 2 C px
90 -1.502415 4 S pz 93 -1.382809 4 S pz
60 1.362670 2 C d 0 97 1.233732 4 S pz
Vector 70 Occ=0.000000D+00 E= 1.364768D+00
MO Center= -1.7D-02, -1.3D-01, 7.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.913965 1 Cl s 46 2.502970 2 C px
49 2.236702 2 C s 78 -1.880911 4 S s
65 -1.678465 3 H s 61 1.503730 2 C d 1
22 -1.396895 1 Cl s 19 1.239241 1 Cl px
5 -1.229667 1 Cl s 66 -1.110610 3 H s
Vector 71 Occ=0.000000D+00 E= 1.394481D+00
MO Center= -4.5D-01, -5.9D-02, 5.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.783897 2 C s 6 -4.891054 1 Cl s
22 2.812991 1 Cl s 49 -2.376417 2 C s
78 -2.267989 4 S s 46 -2.097809 2 C px
19 -1.970104 1 Cl px 5 1.769464 1 Cl s
48 -1.554399 2 C pz 50 1.419907 2 C px
Vector 72 Occ=0.000000D+00 E= 1.432642D+00
MO Center= 5.4D-01, 2.0D-01, -1.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.813476 4 S s 110 -2.382003 5 H s
109 -1.953138 5 H s 116 1.860454 5 H py
117 -1.654236 5 H pz 89 1.568200 4 S py
90 -1.395568 4 S pz 6 -1.250705 1 Cl s
104 -1.196549 4 S d -1 111 1.097426 5 H s
Vector 73 Occ=0.000000D+00 E= 1.477474D+00
MO Center= 4.0D-01, -3.4D-01, 7.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.853429 2 C d 0 90 -1.627900 4 S pz
6 1.456189 1 Cl s 46 1.422512 2 C px
62 -1.316952 2 C d 2 70 1.109762 3 H px
16 1.095088 1 Cl px 106 -0.902657 4 S d 1
61 0.875018 2 C d 1 59 0.855787 2 C d -1
Vector 74 Occ=0.000000D+00 E= 1.612335D+00
MO Center= 7.0D-01, -7.7D-02, 1.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.622185 3 H s 45 -4.073288 2 C s
65 3.146017 3 H s 48 -2.599821 2 C pz
72 -2.260537 3 H pz 70 -1.848412 3 H px
41 -1.646929 2 C s 61 1.651127 2 C d 1
46 -1.448699 2 C px 44 -1.411054 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.849195D+00
MO Center= 9.3D-01, -6.4D-01, -8.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.744554 4 S py 86 -1.350726 4 S py
88 1.338293 4 S px 85 -1.133605 4 S px
91 -0.935141 4 S px 92 -0.907391 4 S py
66 -0.603796 3 H s 95 0.465239 4 S px
96 0.458860 4 S py 49 0.393895 2 C s
Vector 76 Occ=0.000000D+00 E= 1.921722D+00
MO Center= 1.0D+00, -7.4D-01, -7.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.218122 4 S py 88 -1.958959 4 S px
78 1.927547 4 S s 94 -1.440163 4 S s
109 -1.370748 5 H s 85 1.274464 4 S px
86 -1.263470 4 S py 45 -1.089220 2 C s
90 -0.983644 4 S pz 48 0.807838 2 C pz
Vector 77 Occ=0.000000D+00 E= 2.070123D+00
MO Center= 9.0D-01, -6.5D-01, -7.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.282225 4 S pz 94 -3.298451 4 S s
45 -2.835904 2 C s 49 2.550821 2 C s
78 2.043838 4 S s 87 -1.693175 4 S pz
48 1.527693 2 C pz 52 -1.293580 2 C pz
88 -1.061941 4 S px 93 -0.794054 4 S pz
Vector 78 Occ=0.000000D+00 E= 2.322092D+00
MO Center= 7.1D-01, -5.4D-01, -6.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.455044 2 C s 102 -0.965147 4 S d 2
107 0.774560 4 S d 2 22 -0.645602 1 Cl s
78 -0.558721 4 S s 14 -0.467274 1 Cl py
17 0.468288 1 Cl py 65 -0.425145 3 H s
64 0.405114 3 H s 109 0.390615 5 H s
Vector 79 Occ=0.000000D+00 E= 2.346194D+00
MO Center= 2.9D-01, -3.9D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.231959 4 S s 17 -0.859838 1 Cl py
14 0.782136 1 Cl py 98 0.689863 4 S d -2
109 -0.667034 5 H s 45 -0.658354 2 C s
103 -0.627140 4 S d -2 104 -0.629534 4 S d -1
99 0.608350 4 S d -1 20 0.490032 1 Cl py
Vector 80 Occ=0.000000D+00 E= 2.378354D+00
MO Center= 6.5D-01, -5.6D-01, -6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.686256 4 S d 1 65 0.677817 3 H s
106 -0.658976 4 S d 1 50 -0.560276 2 C px
22 -0.553934 1 Cl s 109 -0.552286 5 H s
100 -0.548760 4 S d 0 78 0.525884 4 S s
18 -0.482857 1 Cl pz 46 -0.476502 2 C px
Vector 81 Occ=0.000000D+00 E= 2.398357D+00
MO Center= -8.8D-01, -2.9D-02, 2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.743419 1 Cl py 14 -1.574960 1 Cl py
20 -1.040625 1 Cl py 78 0.649913 4 S s
8 0.613279 1 Cl py 64 -0.583199 3 H s
16 0.571627 1 Cl px 13 -0.526263 1 Cl px
24 0.527068 1 Cl py 48 0.525895 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.410446D+00
MO Center= -6.2D-01, -8.1D-03, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.740148 1 Cl pz 15 -1.564730 1 Cl pz
21 -1.097202 1 Cl pz 49 -1.080650 2 C s
109 0.799719 5 H s 104 0.660125 4 S d -1
25 0.617954 1 Cl pz 9 0.607946 1 Cl pz
99 -0.546408 4 S d -1 64 -0.538165 3 H s
Vector 83 Occ=0.000000D+00 E= 2.434740D+00
MO Center= -6.2D-02, -2.4D-01, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.023450 2 C s 18 0.980405 1 Cl pz
45 0.904338 2 C s 15 -0.830304 1 Cl pz
64 -0.747031 3 H s 104 -0.649094 4 S d -1
109 -0.610429 5 H s 94 0.604066 4 S s
16 0.546438 1 Cl px 21 -0.548577 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.480412D+00
MO Center= -1.3D+00, 2.0D-01, 5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.940068 1 Cl d -1 32 -0.623486 1 Cl d -1
28 -0.370226 1 Cl d 0 94 -0.327412 4 S s
52 -0.323750 2 C pz 29 -0.321539 1 Cl d 1
66 0.276609 3 H s 33 0.249151 1 Cl d 0
104 0.237822 4 S d -1 34 0.223605 1 Cl d 1
Vector 85 Occ=0.000000D+00 E= 2.492906D+00
MO Center= -1.1D+00, 1.8D-01, 2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.770580 2 C s 94 -1.569429 4 S s
16 1.299202 1 Cl px 22 -1.214972 1 Cl s
13 -1.011055 1 Cl px 109 -0.892373 5 H s
28 -0.765238 1 Cl d 0 6 0.593954 1 Cl s
50 -0.586778 2 C px 19 -0.564546 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.515217D+00
MO Center= -1.8D-01, -2.0D-01, -6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.179847 4 S pz 109 0.968476 5 H s
105 0.885425 4 S d 0 46 -0.875986 2 C px
16 -0.829189 1 Cl px 100 -0.691748 4 S d 0
13 0.619747 1 Cl px 44 0.556218 2 C pz
89 -0.550164 4 S py 6 -0.537120 1 Cl s
Vector 87 Occ=0.000000D+00 E= 2.588365D+00
MO Center= -9.1D-01, 1.7D-01, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.172554 2 C s 90 -1.045875 4 S pz
22 0.933095 1 Cl s 78 -0.930232 4 S s
26 0.903940 1 Cl d -2 109 -0.871705 5 H s
48 -0.769629 2 C pz 31 -0.732217 1 Cl d -2
16 -0.686329 1 Cl px 106 -0.579550 4 S d 1
Vector 88 Occ=0.000000D+00 E= 2.613033D+00
MO Center= -1.1D+00, 6.9D-02, 3.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.243432 5 H s 90 1.094764 4 S pz
22 -0.923019 1 Cl s 45 -0.844535 2 C s
49 0.748911 2 C s 30 0.671069 1 Cl d 2
29 0.599618 1 Cl d 1 35 -0.562061 1 Cl d 2
106 0.514543 4 S d 1 34 -0.506251 1 Cl d 1
Vector 89 Occ=0.000000D+00 E= 2.648055D+00
MO Center= -5.5D-01, -4.1D-02, 3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.538695 2 C s 45 -2.291453 2 C s
64 1.853912 3 H s 90 1.655144 4 S pz
78 1.489475 4 S s 46 -1.353456 2 C px
94 -1.093726 4 S s 48 1.015416 2 C pz
109 0.845864 5 H s 22 -0.804381 1 Cl s
Vector 90 Occ=0.000000D+00 E= 2.760360D+00
MO Center= 4.9D-01, 4.2D-02, -8.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.557157 5 H s 78 -2.230723 4 S s
94 1.719571 4 S s 48 -1.378617 2 C pz
108 -1.319092 5 H s 64 1.137886 3 H s
110 -1.127198 5 H s 45 1.011482 2 C s
89 -0.789475 4 S py 88 0.756113 4 S px
Vector 91 Occ=0.000000D+00 E= 2.839691D+00
MO Center= -3.6D-01, -3.0D-02, 3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.175108 1 Cl s 109 1.847394 5 H s
64 -1.836225 3 H s 46 1.800797 2 C px
16 1.502645 1 Cl px 45 -1.345065 2 C s
48 1.247198 2 C pz 90 1.090039 4 S pz
13 -0.937400 1 Cl px 63 0.720288 3 H s
Vector 92 Occ=0.000000D+00 E= 2.880015D+00
MO Center= 2.1D-01, -1.3D-01, 8.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.457193 3 H s 45 -1.943818 2 C s
49 1.504073 2 C s 47 -1.133722 2 C py
43 1.013265 2 C py 39 -0.943954 2 C py
66 -0.933202 3 H s 63 -0.901296 3 H s
44 -0.738641 2 C pz 51 0.646462 2 C py
Vector 93 Occ=0.000000D+00 E= 3.003193D+00
MO Center= 9.3D-02, -2.0D-01, 6.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.993727 2 C s 49 -3.669368 2 C s
64 -3.158503 3 H s 78 -2.476164 4 S s
94 2.225183 4 S s 6 -1.837037 1 Cl s
90 -1.359016 4 S pz 16 -1.335416 1 Cl px
72 1.065495 3 H pz 43 1.049812 2 C py
Vector 94 Occ=0.000000D+00 E= 3.300426D+00
MO Center= 1.7D-01, -3.1D-01, 5.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.954727 1 Cl s 44 -1.725105 2 C pz
45 -1.532204 2 C s 64 1.493298 3 H s
16 1.485585 1 Cl px 90 -1.292827 4 S pz
42 1.107965 2 C px 43 -0.941372 2 C py
40 0.911474 2 C pz 78 -0.880701 4 S s
Vector 95 Occ=0.000000D+00 E= 3.386353D+00
MO Center= 3.6D-01, -2.5D-01, 8.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.680789 3 H s 45 -1.622869 2 C s
42 -1.022572 2 C px 49 0.925290 2 C s
61 0.794655 2 C d 1 65 -0.761225 3 H s
46 -0.754410 2 C px 78 0.745750 4 S s
60 -0.737237 2 C d 0 66 -0.607969 3 H s
Vector 96 Occ=0.000000D+00 E= 3.440477D+00
MO Center= 3.0D-01, -2.4D-01, 6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.956937 2 C pz 49 -0.876232 2 C s
64 -0.810376 3 H s 78 0.806940 4 S s
6 0.712615 1 Cl s 46 0.632935 2 C px
54 -0.588218 2 C d -1 59 0.565556 2 C d -1
58 0.533387 2 C d -2 55 0.529521 2 C d 0
Vector 97 Occ=0.000000D+00 E= 3.494782D+00
MO Center= 2.4D-01, -3.1D-01, 7.5D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.191418 3 H s 45 -0.898249 2 C s
53 0.838161 2 C d -2 42 -0.792167 2 C px
58 -0.786200 2 C d -2 46 -0.541443 2 C px
49 0.520145 2 C s 57 0.474190 2 C d 2
54 -0.449911 2 C d -1 6 -0.436796 1 Cl s
Vector 98 Occ=0.000000D+00 E= 3.531184D+00
MO Center= 2.1D-01, -2.8D-01, 7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.220399 3 H s 44 2.060113 2 C pz
42 1.849765 2 C px 6 1.232948 1 Cl s
16 1.014800 1 Cl px 40 -0.955900 2 C pz
72 0.956774 3 H pz 70 0.924198 3 H px
61 -0.916094 2 C d 1 38 -0.880817 2 C px
Vector 99 Occ=0.000000D+00 E= 3.580593D+00
MO Center= 2.0D-01, -2.8D-01, 7.8D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.419476 2 C s 61 0.813274 2 C d 1
6 0.738109 1 Cl s 56 -0.733817 2 C d 1
65 -0.725119 3 H s 16 0.650080 1 Cl px
46 0.568365 2 C px 57 -0.571103 2 C d 2
42 0.565384 2 C px 54 -0.516089 2 C d -1
Vector 100 Occ=0.000000D+00 E= 3.679203D+00
MO Center= 2.1D-01, -2.7D-01, 7.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.249581 4 S s 60 -0.928282 2 C d 0
55 0.836238 2 C d 0 48 0.831474 2 C pz
46 -0.778726 2 C px 94 -0.657687 4 S s
61 -0.597192 2 C d 1 42 0.539390 2 C px
45 -0.491893 2 C s 62 0.493626 2 C d 2
Vector 101 Occ=0.000000D+00 E= 3.877014D+00
MO Center= 5.6D-01, 3.7D-01, -1.7D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.009498 5 H px 22 -0.780379 1 Cl s
49 0.752864 2 C s 115 -0.661835 5 H px
113 0.655841 5 H py 116 -0.445021 5 H py
114 0.311412 5 H pz 50 -0.305371 2 C px
46 -0.285457 2 C px 94 -0.286022 4 S s
Vector 102 Occ=0.000000D+00 E= 3.934199D+00
MO Center= 5.4D-01, 3.4D-01, -1.6D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.760543 5 H py 94 0.719857 4 S s
112 -0.706903 5 H px 78 -0.688247 4 S s
114 0.658394 5 H pz 116 -0.642432 5 H py
115 0.526006 5 H px 48 -0.497602 2 C pz
93 0.444588 4 S pz 64 0.402755 3 H s
Vector 103 Occ=0.000000D+00 E= 4.066419D+00
MO Center= 5.8D-01, 3.4D-01, -1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.479657 4 S s 110 -1.009090 5 H s
117 -0.993111 5 H pz 114 0.976762 5 H pz
116 0.833364 5 H py 113 -0.730381 5 H py
89 0.527108 4 S py 45 -0.461983 2 C s
109 -0.462541 5 H s 49 0.451252 2 C s
Vector 104 Occ=0.000000D+00 E= 4.097923D+00
MO Center= 7.3D-01, -4.1D-02, 1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.981582 3 H py 71 -0.835169 3 H py
49 0.698525 2 C s 78 -0.558771 4 S s
22 -0.528156 1 Cl s 69 -0.482017 3 H pz
72 0.450098 3 H pz 47 0.404919 2 C py
45 0.353015 2 C s 110 0.321315 5 H s
Vector 105 Occ=0.000000D+00 E= 4.166078D+00
MO Center= 7.5D-01, -8.3D-02, 1.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.054280 2 C px 67 0.897898 3 H px
70 -0.842781 3 H px 78 -0.712878 4 S s
6 0.688443 1 Cl s 72 0.673948 3 H pz
69 -0.615323 3 H pz 22 0.582700 1 Cl s
68 -0.455644 3 H py 71 0.455810 3 H py
Vector 106 Occ=0.000000D+00 E= 4.903857D+00
MO Center= 6.5D-01, -1.2D-01, 1.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.681617 2 C s 65 -1.341971 3 H s
69 -0.932080 3 H pz 67 -0.814312 3 H px
56 0.669105 2 C d 1 6 -0.564407 1 Cl s
44 -0.565007 2 C pz 72 0.496085 3 H pz
42 -0.493025 2 C px 70 0.436587 3 H px
Vector 107 Occ=0.000000D+00 E= 7.956483D+00
MO Center= 9.4D-01, -6.2D-01, -8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.003040 4 S s 75 -2.549753 4 S s
77 -1.845469 4 S s 78 0.827806 4 S s
94 -0.722892 4 S s 111 0.514416 5 H s
74 0.452972 4 S s 96 -0.313743 4 S py
109 0.314143 5 H s 89 -0.283561 4 S py
Vector 108 Occ=0.000000D+00 E= 9.797308D+00
MO Center= -1.4D+00, 2.3D-01, 5.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.194711 1 Cl s 3 -2.675186 1 Cl s
5 -2.079743 1 Cl s 22 -1.847187 1 Cl s
6 1.830493 1 Cl s 49 1.191404 2 C s
45 -0.767251 2 C s 23 -0.701468 1 Cl px
50 -0.628006 2 C px 19 0.497032 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.729309D+01
MO Center= 9.6D-01, -6.5D-01, -8.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.949039 4 S px 83 0.951072 4 S py
79 -0.833454 4 S px 80 -0.835177 4 S py
85 -0.663109 4 S px 86 -0.665660 4 S py
89 0.445854 4 S py 88 0.425574 4 S px
84 0.314096 4 S pz 81 -0.275889 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.737382D+01
MO Center= 9.6D-01, -6.5D-01, -8.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.002147 4 S py 80 -0.874561 4 S py
82 -0.861954 4 S px 79 0.752367 4 S px
86 -0.734647 4 S py 85 0.628565 4 S px
89 0.630973 4 S py 88 -0.501857 4 S px
84 -0.429098 4 S pz 78 0.391327 4 S s
Vector 111 Occ=0.000000D+00 E= 1.756338D+01
MO Center= 9.5D-01, -6.4D-01, -8.3D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.305675 4 S pz 90 1.159399 4 S pz
45 -1.147616 2 C s 81 -1.122755 4 S pz
94 -1.084743 4 S s 87 -1.059104 4 S pz
49 1.052163 2 C s 78 0.820928 4 S s
48 0.539089 2 C pz 82 -0.532566 4 S px
Vector 112 Occ=0.000000D+00 E= 2.361297D+01
MO Center= 2.1D-01, -3.1D-01, 7.3D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.203366 2 C s 36 2.026132 2 C s
64 -0.714072 3 H s 41 0.678500 2 C s
49 0.400852 2 C s 94 -0.397776 4 S s
48 0.320872 2 C pz 46 0.237579 2 C px
42 0.219169 2 C px 72 0.220163 3 H pz
Vector 113 Occ=0.000000D+00 E= 2.585993D+01
MO Center= -1.4D+00, 2.3D-01, 5.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.254602 1 Cl py 8 3.224203 1 Cl py
14 -2.296307 1 Cl py 17 1.213787 1 Cl py
10 1.065683 1 Cl px 7 1.055652 1 Cl px
13 -0.750384 1 Cl px 20 -0.582006 1 Cl py
16 0.386853 1 Cl px 12 -0.373683 1 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.597235D+01
MO Center= -1.4D+00, 2.3D-01, 5.7D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.434616 1 Cl pz 9 3.406144 1 Cl pz
15 -2.444736 1 Cl pz 18 1.328410 1 Cl pz
21 -0.633686 1 Cl pz 49 -0.379247 2 C s
25 0.350944 1 Cl pz 11 0.341043 1 Cl py
8 0.338146 1 Cl py 22 0.290999 1 Cl s
Vector 115 Occ=0.000000D+00 E= 2.696299D+01
MO Center= -1.4D+00, 2.2D-01, 5.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.367301 1 Cl px 10 3.363507 1 Cl px
13 -2.602551 1 Cl px 16 1.870922 1 Cl px
45 -1.359292 2 C s 6 1.326147 1 Cl s
8 -1.105964 1 Cl py 11 -1.104724 1 Cl py
49 0.981015 2 C s 14 0.854753 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.884643D+02
MO Center= 9.6D-01, -6.4D-01, -8.4D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880538 4 S s 73 -1.538464 4 S s
75 -1.364037 4 S s 76 0.907469 4 S s
77 -0.400827 4 S s 78 0.190346 4 S s
94 -0.169462 4 S s 111 0.113049 5 H s
96 -0.069923 4 S py 109 0.061064 5 H s
Vector 117 Occ=0.000000D+00 E= 2.150964D+02
MO Center= -1.4D+00, 2.3D-01, 5.6D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918821 1 Cl s 1 -1.542332 1 Cl s
3 -1.457391 1 Cl s 4 0.997351 1 Cl s
5 -0.471441 1 Cl s 22 -0.424894 1 Cl s
6 0.411416 1 Cl s 49 0.273560 2 C s
45 -0.170302 2 C s 23 -0.160042 1 Cl px
center of mass
--------------
x = -0.36022554 y = -0.37443169 z = 0.02836686
moments of inertia (a.u.)
------------------
208.384124441491 124.819095568101 183.240200280076
124.819095568101 515.833458989141 -66.597968822846
183.240200280076 -66.597968822846 402.822743041444
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.161773 5.866782 5.866782 -11.895337
1 0 1 0 0.730833 7.896221 7.896221 -15.061609
1 0 0 1 0.158594 -0.138616 -0.138616 0.435827
2 2 0 0 -33.383992 -107.322060 -107.322060 181.260128
2 1 1 0 1.312344 28.696648 28.696648 -56.080952
2 1 0 1 2.875118 46.444974 46.444974 -90.014830
2 0 2 0 -32.278817 -30.984816 -30.984816 29.690815
2 0 1 1 0.812772 -15.338227 -15.338227 31.489227
2 0 0 2 -32.079580 -60.552615 -60.552615 89.025651
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.702505 0.436563 1.060977 0.015057 -0.008533 -0.010808
2 C 0.402208 -0.606968 1.359958 -0.018704 0.029075 0.022295
3 H 1.664741 -0.048147 2.854674 0.005419 -0.020647 -0.005786
4 S 1.806845 -1.218309 -1.587825 0.002566 0.014722 -0.008882
5 H 1.059742 0.699724 -3.210010 -0.004338 -0.014618 0.003180
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.75 |
----------------------------------------
| WALL | 0.00 | 4.75 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -897.29137888 -1.6D-02 0.01594 0.00938 0.20384 0.43082 279.8
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 1.74047 -0.01594
2 Stretch 2 3 1.07677 -0.00656
3 Stretch 2 4 1.75797 0.00429
4 Stretch 4 5 1.38686 -0.01143
5 Bend 1 2 3 124.42597 0.01304
6 Bend 1 2 4 112.13886 -0.01050
7 Bend 2 4 5 107.09880 0.00202
8 Bend 3 2 4 116.10411 0.00102
9 Torsion 1 2 4 5 40.98054 -0.00182
10 Torsion 3 2 4 5 -110.54349 -0.01207
Restricting large step in mode 1 eval= 1.2D-03 step= 8.8D+00 new= 3.0D-01
Restricting large step in mode 2 eval= 1.8D-02 step=-3.6D-01 new=-3.0D-01
Restricting overall step due to large component. alpha= 0.85
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 279.9
Time prior to 1st pass: 279.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2943489804 -1.03D+03 4.79D-03 2.10D-02 280.7
d= 0,ls=0.0,diis 2 -897.2984880556 -4.14D-03 1.54D-03 6.13D-04 281.4
d= 0,ls=0.0,diis 3 -897.2983585436 1.30D-04 1.72D-03 1.32D-03 282.2
d= 0,ls=0.0,diis 4 -897.2985247607 -1.66D-04 5.71D-04 3.68D-04 282.9
d= 0,ls=0.0,diis 5 -897.2985803580 -5.56D-05 7.70D-05 7.29D-06 283.6
d= 0,ls=0.0,diis 6 -897.2985814652 -1.11D-06 1.26D-05 4.51D-07 284.4
d= 0,ls=0.0,diis 7 -897.2985815285 -6.33D-08 6.83D-06 4.48D-08 285.1
Total DFT energy = -897.298581528461
One electron energy = -1504.469955806994
Coulomb energy = 537.328029411173
Exchange-Corr. energy = -59.838215775110
Nuclear repulsion energy = 129.681560642470
Numeric. integr. density = 42.000001295916
Total iterative time = 5.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.005036D+02
MO Center= -1.4D+00, 2.4D-01, 6.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653732 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.784402D+01
MO Center= 9.7D-01, -6.6D-01, -8.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654014 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.710444D+00
MO Center= 2.0D-01, -3.9D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563406 2 C s 37 0.462500 2 C s
Vector 4 Occ=2.000000D+00 E=-8.995594D+00
MO Center= -1.4D+00, 2.4D-01, 6.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610262 1 Cl s 3 0.496180 1 Cl s
2 -0.326368 1 Cl s 1 -0.121767 1 Cl s
5 0.062662 1 Cl s 22 0.031064 1 Cl s
6 -0.030521 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.477213D+00
MO Center= 9.6D-01, -6.6D-01, -8.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593009 4 S s 75 0.515671 4 S s
74 -0.319534 4 S s 73 -0.119589 4 S s
77 0.057215 4 S s
Vector 6 Occ=2.000000D+00 E=-6.821508D+00
MO Center= -1.4D+00, 2.4D-01, 6.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.141596 1 Cl px 8 -0.455713 1 Cl py
10 0.307978 1 Cl px 11 -0.122941 1 Cl py
9 0.078959 1 Cl pz 13 0.050693 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.811836D+00
MO Center= -1.4D+00, 2.4D-01, 6.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.228650 1 Cl pz 12 0.331373 1 Cl pz
8 0.070981 1 Cl py 7 -0.056645 1 Cl px
15 0.054133 1 Cl pz
Vector 8 Occ=2.000000D+00 E=-6.811434D+00
MO Center= -1.4D+00, 2.4D-01, 6.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.142398 1 Cl py 7 0.459124 1 Cl px
11 0.308105 1 Cl py 10 0.123827 1 Cl px
14 0.050299 1 Cl py 9 -0.044839 1 Cl pz
Vector 9 Occ=2.000000D+00 E=-5.500342D+00
MO Center= 9.7D-01, -6.6D-01, -8.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.602751 4 S pz 83 -0.363409 4 S py
81 0.322126 4 S pz 80 -0.194145 4 S py
82 -0.062649 4 S px 87 0.053549 4 S pz
79 -0.033498 4 S px 86 -0.031724 4 S py
Vector 10 Occ=2.000000D+00 E=-5.494974D+00
MO Center= 9.7D-01, -6.6D-01, -8.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -0.486621 4 S py 82 0.449263 4 S px
80 -0.260106 4 S py 84 -0.246463 4 S pz
79 0.240166 4 S px 81 -0.131802 4 S pz
86 -0.042305 4 S py 85 0.039330 4 S px
Vector 11 Occ=2.000000D+00 E=-5.489233D+00
MO Center= 9.6D-01, -6.6D-01, -8.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.542026 4 S px 83 0.361535 4 S py
79 0.289808 4 S px 84 0.274211 4 S pz
80 0.193295 4 S py 81 0.146634 4 S pz
85 0.046470 4 S px 86 0.030879 4 S py
Vector 12 Occ=2.000000D+00 E=-5.942835D-01
MO Center= -9.0D-01, 6.2D-02, 5.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.518145 1 Cl s 6 0.488245 1 Cl s
4 -0.345155 1 Cl s 41 0.213251 2 C s
3 -0.187037 1 Cl s 77 0.141470 4 S s
22 -0.126222 1 Cl s 2 0.092319 1 Cl s
78 0.085046 4 S s 37 -0.081162 2 C s
Vector 13 Occ=2.000000D+00 E=-4.859341D-01
MO Center= 4.2D-01, -3.5D-01, -3.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.531866 4 S s 78 0.324803 4 S s
76 -0.297191 4 S s 5 -0.265418 1 Cl s
6 -0.256853 1 Cl s 75 -0.176340 4 S s
4 0.172387 1 Cl s 41 0.168996 2 C s
45 0.101270 2 C s 3 0.093597 1 Cl s
Vector 14 Occ=2.000000D+00 E=-3.333129D-01
MO Center= 1.8D-01, -1.3D-01, 1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.344408 2 C s 77 -0.287062 4 S s
45 0.231610 2 C s 6 -0.222439 1 Cl s
78 -0.216760 4 S s 5 -0.195157 1 Cl s
76 0.155795 4 S s 64 0.153374 3 H s
16 0.152394 1 Cl px 90 0.145299 4 S pz
Vector 15 Occ=2.000000D+00 E=-2.072740D-01
MO Center= -4.4D-01, -3.1D-02, 3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.340303 1 Cl px 7 -0.220377 1 Cl px
42 -0.211701 2 C px 90 -0.176684 4 S pz
13 0.161194 1 Cl px 19 0.161506 1 Cl px
6 -0.159015 1 Cl s 17 -0.148404 1 Cl py
38 -0.138635 2 C px 5 -0.108370 1 Cl s
Vector 16 Occ=2.000000D+00 E=-1.962275D-01
MO Center= 3.5D-01, -1.9D-01, 9.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.244821 4 S pz 44 -0.200571 2 C pz
64 -0.167832 3 H s 18 -0.147212 1 Cl pz
109 -0.141058 5 H s 40 -0.139988 2 C pz
89 -0.133318 4 S py 87 0.128703 4 S pz
63 -0.118846 3 H s 17 -0.109008 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.360196D-01
MO Center= -2.8D-01, -2.1D-01, 5.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.282370 1 Cl pz 17 0.257661 1 Cl py
89 0.227092 4 S py 78 -0.194992 4 S s
9 0.176531 1 Cl pz 21 -0.166976 1 Cl pz
77 -0.164729 4 S s 8 -0.161304 1 Cl py
20 0.150429 1 Cl py 88 -0.139677 4 S px
Vector 18 Occ=2.000000D+00 E=-1.036323D-01
MO Center= -7.4D-01, -1.3D-02, 2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.374525 1 Cl py 16 0.261851 1 Cl px
20 0.237323 1 Cl py 8 -0.231821 1 Cl py
78 0.192334 4 S s 14 0.171865 1 Cl py
7 -0.163855 1 Cl px 19 0.162506 1 Cl px
89 -0.147040 4 S py 77 0.134759 4 S s
Vector 19 Occ=2.000000D+00 E=-7.167744D-02
MO Center= -4.5D-01, -1.4D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.437640 1 Cl pz 21 0.308222 1 Cl pz
9 -0.270673 1 Cl pz 15 0.203850 1 Cl pz
89 0.203141 4 S py 88 -0.178871 4 S px
78 -0.150240 4 S s 90 0.146342 4 S pz
44 -0.118293 2 C pz 86 0.107478 4 S py
Vector 20 Occ=2.000000D+00 E=-3.297446D-02
MO Center= 7.0D-01, -5.0D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.401511 4 S px 89 0.257612 4 S py
91 0.244337 4 S px 85 0.196666 4 S px
90 0.178646 4 S pz 17 -0.174977 1 Cl py
92 0.154593 4 S py 82 -0.137525 4 S px
20 -0.128267 1 Cl py 86 0.123367 4 S py
Vector 21 Occ=2.000000D+00 E= 5.983767D-02
MO Center= 1.9D-01, -4.0D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.460790 5 H s 94 -0.414060 4 S s
51 -0.357468 2 C py 47 -0.332517 2 C py
43 -0.290988 2 C py 45 0.222474 2 C s
110 0.209996 5 H s 39 -0.194866 2 C py
78 -0.182128 4 S s 88 0.175314 4 S px
Vector 22 Occ=0.000000D+00 E= 1.158479D-01
MO Center= 9.1D-01, 6.7D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.352039 4 S s 111 -2.817107 5 H s
66 -1.857554 3 H s 52 1.045222 2 C pz
96 1.008167 4 S py 95 -0.834541 4 S px
22 0.821113 1 Cl s 49 -0.606346 2 C s
50 0.604027 2 C px 23 0.367293 1 Cl px
Vector 23 Occ=0.000000D+00 E= 1.286458D-01
MO Center= 1.2D+00, 3.4D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.052641 2 C s 66 -3.692614 3 H s
94 -2.628536 4 S s 111 1.743685 5 H s
50 0.945693 2 C px 51 0.778880 2 C py
96 -0.738044 4 S py 22 -0.392304 1 Cl s
97 -0.367154 4 S pz 95 0.338331 4 S px
Vector 24 Occ=0.000000D+00 E= 1.422095D-01
MO Center= -2.1D+00, 5.4D-01, 6.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.101863 2 C s 22 3.848937 1 Cl s
23 2.118278 1 Cl px 50 1.889439 2 C px
24 -0.893873 1 Cl py 51 -0.619128 2 C py
94 -0.449037 4 S s 111 0.352179 5 H s
5 0.246387 1 Cl s 110 0.225066 5 H s
Vector 25 Occ=0.000000D+00 E= 1.555962D-01
MO Center= 1.3D+00, -3.9D-01, -1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.509046 4 S s 97 2.178001 4 S pz
49 -1.774802 2 C s 66 -1.734905 3 H s
95 -1.722079 4 S px 52 1.474395 2 C pz
111 1.264738 5 H s 51 0.674396 2 C py
22 -0.610086 1 Cl s 91 0.555762 4 S px
Vector 26 Occ=0.000000D+00 E= 1.706468D-01
MO Center= 6.0D-01, -1.4D+00, -7.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.077822 4 S s 49 -1.778712 2 C s
52 1.765110 2 C pz 96 -1.600343 4 S py
66 -1.379665 3 H s 92 0.894661 4 S py
95 -0.833952 4 S px 97 0.776573 4 S pz
51 0.698945 2 C py 22 0.607379 1 Cl s
Vector 27 Occ=0.000000D+00 E= 1.856463D-01
MO Center= 1.4D+00, -8.5D-01, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.280566 4 S pz 94 3.209850 4 S s
66 -2.157635 3 H s 49 -1.675223 2 C s
111 1.316828 5 H s 52 1.269500 2 C pz
50 -1.225680 2 C px 95 1.083729 4 S px
22 -0.899287 1 Cl s 91 -0.759765 4 S px
Vector 28 Occ=0.000000D+00 E= 2.051357D-01
MO Center= -7.4D-01, 5.6D-02, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.546350 4 S s 49 -2.968776 2 C s
52 1.599616 2 C pz 96 1.490912 4 S py
24 -1.420169 1 Cl py 66 -1.115186 3 H s
22 0.818204 1 Cl s 97 0.804827 4 S pz
20 0.595309 1 Cl py 110 -0.423429 5 H s
Vector 29 Occ=0.000000D+00 E= 2.101818D-01
MO Center= -9.2D-01, 1.9D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.209405 4 S s 25 1.366701 1 Cl pz
66 -1.356613 3 H s 111 -0.857855 5 H s
50 -0.848756 2 C px 110 0.716766 5 H s
49 0.580492 2 C s 78 -0.573778 4 S s
21 -0.568187 1 Cl pz 45 -0.565633 2 C s
Vector 30 Occ=0.000000D+00 E= 2.161879D-01
MO Center= -5.0D-01, -2.5D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.645060 5 H s 97 2.339566 4 S pz
22 -1.503880 1 Cl s 50 -1.505095 2 C px
96 -1.202609 4 S py 110 -0.967172 5 H s
94 -0.927278 4 S s 23 0.899910 1 Cl px
93 -0.824438 4 S pz 66 -0.740194 3 H s
Vector 31 Occ=0.000000D+00 E= 2.230763D-01
MO Center= 6.5D-01, -5.0D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.338790 4 S s 22 4.131128 1 Cl s
50 3.011448 2 C px 51 -1.831938 2 C py
49 -1.493662 2 C s 111 1.246890 5 H s
110 0.727499 5 H s 45 0.570400 2 C s
23 0.550198 1 Cl px 25 0.536846 1 Cl pz
Vector 32 Occ=0.000000D+00 E= 2.306702D-01
MO Center= -2.8D-02, -1.1D-01, 7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.288052 4 S s 52 3.672895 2 C pz
66 -2.554327 3 H s 49 -2.366467 2 C s
22 1.920704 1 Cl s 111 -1.574544 5 H s
25 -1.405598 1 Cl pz 96 1.134812 4 S py
45 -1.082465 2 C s 93 0.829918 4 S pz
Vector 33 Occ=0.000000D+00 E= 2.436965D-01
MO Center= -1.6D-01, 1.5D-02, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 9.374920 4 S s 49 -5.814277 2 C s
52 3.595298 2 C pz 111 -3.375262 5 H s
50 -2.202273 2 C px 96 1.860658 4 S py
110 1.354050 5 H s 25 -1.316380 1 Cl pz
45 0.977884 2 C s 92 -0.972126 4 S py
Vector 34 Occ=0.000000D+00 E= 2.488272D-01
MO Center= 3.8D-01, -3.2D-01, -6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.894962 2 C s 94 -11.759443 4 S s
22 -4.055874 1 Cl s 111 3.355027 5 H s
96 -3.075998 4 S py 51 2.654494 2 C py
95 2.633728 4 S px 52 -1.685169 2 C pz
110 1.438881 5 H s 23 -1.407933 1 Cl px
Vector 35 Occ=0.000000D+00 E= 2.584974D-01
MO Center= -2.0D-01, -7.0D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.096302 2 C s 94 -9.791337 4 S s
22 -4.870646 1 Cl s 52 -4.383324 2 C pz
66 4.030792 3 H s 50 -2.955090 2 C px
95 2.215743 4 S px 97 -1.624899 4 S pz
23 -1.150841 1 Cl px 51 -1.131581 2 C py
Vector 36 Occ=0.000000D+00 E= 2.743392D-01
MO Center= 9.7D-01, 4.8D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.707392 2 C s 66 -5.911753 3 H s
94 -5.259423 4 S s 22 -3.257335 1 Cl s
51 2.159891 2 C py 50 1.974252 2 C px
93 -1.371219 4 S pz 23 -1.301948 1 Cl px
65 -1.193345 3 H s 78 -1.068445 4 S s
Vector 37 Occ=0.000000D+00 E= 2.805718D-01
MO Center= 3.9D-01, -8.4D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.240866 2 C s 94 -8.606293 4 S s
22 -5.613601 1 Cl s 97 -4.495875 4 S pz
52 -4.318774 2 C pz 66 2.122651 3 H s
111 -1.680265 5 H s 23 -1.583255 1 Cl px
51 -1.442263 2 C py 95 1.416846 4 S px
Vector 38 Occ=0.000000D+00 E= 3.093518D-01
MO Center= -7.4D-01, -8.1D-02, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.577735 1 Cl s 94 -10.502476 4 S s
50 5.741830 2 C px 23 3.985453 1 Cl px
52 -3.852939 2 C pz 97 -3.397169 4 S pz
51 -2.888468 2 C py 49 -2.277318 2 C s
66 1.873908 3 H s 24 -1.466808 1 Cl py
Vector 39 Occ=0.000000D+00 E= 3.354668D-01
MO Center= 6.5D-01, -2.1D-02, 8.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.758475 2 C s 65 -4.716631 3 H s
66 -2.497991 3 H s 50 2.358267 2 C px
51 1.790309 2 C py 45 1.711486 2 C s
52 1.315847 2 C pz 48 1.141188 2 C pz
46 1.001340 2 C px 94 -0.748460 4 S s
Vector 40 Occ=0.000000D+00 E= 4.512702D-01
MO Center= 1.3D+00, -1.2D+00, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.488388 4 S py 96 -1.904160 4 S py
91 -1.695659 4 S px 95 1.152959 4 S px
111 1.134824 5 H s 66 -0.831630 3 H s
97 0.812735 4 S pz 110 -0.807493 5 H s
78 0.745566 4 S s 19 -0.612650 1 Cl px
Vector 41 Occ=0.000000D+00 E= 4.623351D-01
MO Center= 5.8D-01, -6.0D-01, -7.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.325246 4 S s 93 2.734452 4 S pz
52 1.726191 2 C pz 97 -1.598287 4 S pz
65 -1.279986 3 H s 111 -1.149903 5 H s
92 0.793416 4 S py 90 -0.683372 4 S pz
49 -0.643929 2 C s 45 -0.636531 2 C s
Vector 42 Occ=0.000000D+00 E= 4.686279D-01
MO Center= 7.5D-01, -3.1D-01, -7.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.672501 4 S s 49 -3.194656 2 C s
96 1.744976 4 S py 91 -1.644505 4 S px
52 1.557143 2 C pz 92 -1.355015 4 S py
110 -1.063743 5 H s 66 -0.945019 3 H s
50 -0.837095 2 C px 93 0.775285 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.754043D-01
MO Center= 2.6D-01, -2.4D-01, -7.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.627435 2 C s 22 -3.080547 1 Cl s
94 -2.238719 4 S s 91 -1.669680 4 S px
95 1.671468 4 S px 110 1.663740 5 H s
23 -1.283918 1 Cl px 50 -0.998473 2 C px
51 0.818769 2 C py 88 0.608102 4 S px
Vector 44 Occ=0.000000D+00 E= 5.131618D-01
MO Center= 6.3D-01, -4.8D-01, -5.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.859333 2 C s 22 -2.958817 1 Cl s
94 -2.690773 4 S s 50 -1.599363 2 C px
52 -1.294178 2 C pz 96 -0.874506 4 S py
111 0.812939 5 H s 23 -0.584956 1 Cl px
92 0.584105 4 S py 66 0.574011 3 H s
Vector 45 Occ=0.000000D+00 E= 5.305125D-01
MO Center= -4.6D-01, 1.2D-01, -8.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.521993 2 C s 110 -1.829505 5 H s
19 1.410223 1 Cl px 93 -1.144135 4 S pz
23 -1.126000 1 Cl px 22 -1.094856 1 Cl s
66 -1.056855 3 H s 20 -0.916297 1 Cl py
45 -0.821627 2 C s 65 -0.759663 3 H s
Vector 46 Occ=0.000000D+00 E= 5.467158D-01
MO Center= -6.8D-02, -2.2D-01, -3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.476324 5 H s 93 1.742317 4 S pz
22 -1.181917 1 Cl s 49 1.142596 2 C s
97 -1.090454 4 S pz 92 -1.000935 4 S py
50 -0.976394 2 C px 111 -0.937019 5 H s
94 -0.925969 4 S s 19 -0.891164 1 Cl px
Vector 47 Occ=0.000000D+00 E= 5.614219D-01
MO Center= -6.3D-01, 5.8D-02, 4.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.167319 2 C s 45 2.340908 2 C s
93 -2.078201 4 S pz 65 -1.845465 3 H s
19 -1.589237 1 Cl px 66 -1.581327 3 H s
22 -1.553616 1 Cl s 94 -1.311967 4 S s
51 1.159510 2 C py 97 1.136070 4 S pz
Vector 48 Occ=0.000000D+00 E= 5.732993D-01
MO Center= -6.3D-01, -1.0D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.913898 2 C s 52 1.640928 2 C pz
66 -1.393441 3 H s 65 -1.336713 3 H s
19 1.270311 1 Cl px 110 1.212745 5 H s
25 -1.100017 1 Cl pz 51 1.046461 2 C py
21 0.890609 1 Cl pz 92 -0.741975 4 S py
Vector 49 Occ=0.000000D+00 E= 5.896537D-01
MO Center= -9.2D-01, 1.7D-01, 4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.082255 2 C s 94 -3.444394 4 S s
65 -2.201323 3 H s 22 -1.866342 1 Cl s
66 -1.623726 3 H s 51 1.311349 2 C py
50 1.229152 2 C px 20 1.121160 1 Cl py
21 -1.084519 1 Cl pz 24 -0.870504 1 Cl py
Vector 50 Occ=0.000000D+00 E= 6.073925D-01
MO Center= -1.1D+00, 6.8D-02, 7.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.636929 2 C s 94 -3.580009 4 S s
52 -1.898055 2 C pz 22 -1.739201 1 Cl s
66 1.737257 3 H s 21 1.455425 1 Cl pz
97 -1.417382 4 S pz 25 -0.885770 1 Cl pz
93 0.852026 4 S pz 110 0.846370 5 H s
Vector 51 Occ=0.000000D+00 E= 6.119657D-01
MO Center= -8.8D-01, 7.0D-02, 5.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.575093 2 C s 65 -1.461705 3 H s
66 -1.213176 3 H s 50 1.147860 2 C px
20 -1.105717 1 Cl py 110 -0.590340 5 H s
17 0.552628 1 Cl py 51 0.534664 2 C py
64 0.523707 3 H s 32 -0.515784 1 Cl d -1
Vector 52 Occ=0.000000D+00 E= 6.213070D-01
MO Center= -7.6D-01, 4.5D-02, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.445110 1 Cl py 94 1.047159 4 S s
24 -0.862306 1 Cl py 92 -0.723698 4 S py
110 0.711981 5 H s 17 -0.646730 1 Cl py
22 -0.649728 1 Cl s 78 -0.634811 4 S s
23 -0.514130 1 Cl px 111 -0.470423 5 H s
Vector 53 Occ=0.000000D+00 E= 6.456285D-01
MO Center= -4.5D-01, -1.9D-01, 3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.784611 1 Cl s 94 -2.774280 4 S s
46 2.467710 2 C px 93 -1.697740 4 S pz
19 1.577017 1 Cl px 111 1.328202 5 H s
6 0.860166 1 Cl s 96 -0.655351 4 S py
97 0.652817 4 S pz 47 -0.629548 2 C py
Vector 54 Occ=0.000000D+00 E= 6.970377D-01
MO Center= 5.4D-01, -1.3D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.884685 3 H s 49 -1.847507 2 C s
46 -1.773993 2 C px 111 1.755316 5 H s
48 -1.565305 2 C pz 78 1.396955 4 S s
110 -1.117305 5 H s 77 -0.912402 4 S s
97 0.912398 4 S pz 94 -0.756186 4 S s
Vector 55 Occ=0.000000D+00 E= 7.166399D-01
MO Center= 4.7D-01, -1.8D-01, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.291149 3 H s 49 -2.641702 2 C s
45 -2.513116 2 C s 47 -1.688847 2 C py
94 1.216826 4 S s 97 1.047185 4 S pz
48 -0.774245 2 C pz 46 -0.753015 2 C px
111 0.707490 5 H s 92 0.643849 4 S py
Vector 56 Occ=0.000000D+00 E= 7.348726D-01
MO Center= 5.4D-01, -2.8D-01, 8.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.667982 4 S s 78 -3.072417 4 S s
48 -2.574513 2 C pz 52 1.782085 2 C pz
66 -1.560272 3 H s 65 1.534372 3 H s
49 -1.505186 2 C s 111 -1.256001 5 H s
110 1.215218 5 H s 77 0.875221 4 S s
Vector 57 Occ=0.000000D+00 E= 7.761660D-01
MO Center= -2.6D-01, -7.1D-02, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.992214 4 S s 48 1.819412 2 C pz
66 1.221970 3 H s 21 -1.209029 1 Cl pz
45 1.057262 2 C s 46 -1.017491 2 C px
94 -0.923626 4 S s 22 -0.897792 1 Cl s
47 0.749167 2 C py 52 -0.752543 2 C pz
Vector 58 Occ=0.000000D+00 E= 8.353569D-01
MO Center= 5.5D-01, -5.9D-01, 3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.736156 2 C s 45 -3.188021 2 C s
97 -2.000302 4 S pz 94 -1.438460 4 S s
93 1.252488 4 S pz 111 -1.240039 5 H s
50 1.173986 2 C px 64 1.126879 3 H s
66 -1.085463 3 H s 78 -1.088438 4 S s
Vector 59 Occ=0.000000D+00 E= 8.657150D-01
MO Center= -2.3D-01, -6.9D-02, 3.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.801806 4 S s 78 -2.573799 4 S s
22 -2.478229 1 Cl s 52 1.537119 2 C pz
48 -1.450167 2 C pz 47 -1.309773 2 C py
51 1.298404 2 C py 97 1.291173 4 S pz
66 -1.260920 3 H s 45 1.170844 2 C s
Vector 60 Occ=0.000000D+00 E= 8.858705D-01
MO Center= 8.4D-02, -3.8D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.130596 1 Cl s 50 2.002650 2 C px
46 -1.783610 2 C px 49 -1.784685 2 C s
64 1.579856 3 H s 47 -1.402322 2 C py
6 -1.053053 1 Cl s 66 -0.870785 3 H s
45 -0.717915 2 C s 24 -0.698071 1 Cl py
Vector 61 Occ=0.000000D+00 E= 9.258474D-01
MO Center= 3.3D-01, -6.1D-02, -8.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.069175 2 C s 94 -2.704725 4 S s
22 -2.402582 1 Cl s 45 -2.155868 2 C s
64 1.448755 3 H s 46 -1.193224 2 C px
78 1.033180 4 S s 48 -0.932611 2 C pz
23 -0.773474 1 Cl px 77 -0.733941 4 S s
Vector 62 Occ=0.000000D+00 E= 9.692298D-01
MO Center= 5.6D-01, -5.9D-02, -9.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.312869 2 C s 94 -2.279949 4 S s
22 -2.185423 1 Cl s 78 2.191356 4 S s
45 -1.676420 2 C s 77 -1.101829 4 S s
115 -0.950768 5 H px 50 -0.837906 2 C px
6 0.666939 1 Cl s 111 0.640815 5 H s
Vector 63 Occ=0.000000D+00 E= 9.710227D-01
MO Center= 6.6D-01, -3.4D-01, -6.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.837588 2 C s 94 -2.751232 4 S s
45 -1.896189 2 C s 52 -1.275806 2 C pz
97 -0.971276 4 S pz 78 -0.954334 4 S s
41 0.865130 2 C s 116 -0.754300 5 H py
110 0.742733 5 H s 77 0.614312 4 S s
Vector 64 Occ=0.000000D+00 E= 9.861923D-01
MO Center= 3.4D-01, -2.3D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.929359 4 S s 45 -1.973704 2 C s
46 -1.299604 2 C px 77 -1.268377 4 S s
93 1.100686 4 S pz 91 -0.743975 4 S px
64 0.717134 3 H s 52 0.619406 2 C pz
49 0.598117 2 C s 92 0.592565 4 S py
Vector 65 Occ=0.000000D+00 E= 1.056216D+00
MO Center= 4.8D-01, -2.9D-01, 1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.050518 2 C s 22 -1.825524 1 Cl s
78 -1.190088 4 S s 46 -1.073642 2 C px
47 0.977722 2 C py 92 -0.922180 4 S py
49 0.777279 2 C s 70 0.747661 3 H px
110 0.678048 5 H s 91 0.658909 4 S px
Vector 66 Occ=0.000000D+00 E= 1.088506D+00
MO Center= 2.3D-01, -1.5D-01, 4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.300777 2 C s 94 3.399839 4 S s
78 -3.370200 4 S s 48 -2.230068 2 C pz
49 -2.053586 2 C s 41 -1.189069 2 C s
52 1.121868 2 C pz 95 -0.960967 4 S px
91 0.934766 4 S px 97 0.903260 4 S pz
Vector 67 Occ=0.000000D+00 E= 1.169118D+00
MO Center= 4.5D-02, -2.6D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.513874 1 Cl s 64 1.858332 3 H s
45 -1.668714 2 C s 6 -1.340182 1 Cl s
50 1.222207 2 C px 59 -1.126995 2 C d -1
5 1.008411 1 Cl s 23 0.831381 1 Cl px
48 -0.825332 2 C pz 97 -0.735736 4 S pz
Vector 68 Occ=0.000000D+00 E= 1.253096D+00
MO Center= -3.6D-01, -3.0D-02, 5.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.829493 1 Cl s 49 -2.403414 2 C s
6 -2.197225 1 Cl s 45 1.921217 2 C s
5 1.792314 1 Cl s 64 -1.550045 3 H s
23 1.215187 1 Cl px 94 -1.093925 4 S s
58 1.004267 2 C d -2 19 -0.911050 1 Cl px
Vector 69 Occ=0.000000D+00 E= 1.331966D+00
MO Center= 1.4D-01, -2.2D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.409486 2 C s 45 3.359393 2 C s
78 -2.279082 4 S s 48 -2.088258 2 C pz
94 1.663551 4 S s 22 1.632669 1 Cl s
60 1.286829 2 C d 0 6 -1.171140 1 Cl s
71 1.028211 3 H py 90 -1.006348 4 S pz
Vector 70 Occ=0.000000D+00 E= 1.376010D+00
MO Center= 1.9D-01, -2.2D-01, 7.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.992722 4 S s 46 -3.026805 2 C px
45 -2.796650 2 C s 48 2.497669 2 C pz
6 -2.268126 1 Cl s 94 -1.901483 4 S s
90 1.683972 4 S pz 61 -1.551493 2 C d 1
52 -1.249041 2 C pz 93 1.251864 4 S pz
Vector 71 Occ=0.000000D+00 E= 1.411712D+00
MO Center= -2.9D-01, -7.0D-02, 4.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -4.970995 2 C s 6 4.802341 1 Cl s
46 2.499190 2 C px 22 -2.076780 1 Cl s
19 1.941372 1 Cl px 78 1.823097 4 S s
5 -1.617961 1 Cl s 49 1.427658 2 C s
58 1.300753 2 C d -2 50 -1.200099 2 C px
Vector 72 Occ=0.000000D+00 E= 1.419635D+00
MO Center= 4.9D-01, 1.4D-01, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.243472 5 H s 78 2.149315 4 S s
45 1.948653 2 C s 6 -1.844629 1 Cl s
116 1.665693 5 H py 109 -1.614376 5 H s
117 -1.530720 5 H pz 90 -1.421459 4 S pz
89 1.331306 4 S py 22 1.171438 1 Cl s
Vector 73 Occ=0.000000D+00 E= 1.451432D+00
MO Center= 3.6D-01, -3.5D-01, 6.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.656104 2 C d 0 90 -1.501062 4 S pz
62 -1.214083 2 C d 2 70 1.046728 3 H px
106 -0.920188 4 S d 1 46 0.881028 2 C px
59 0.866960 2 C d -1 6 0.848971 1 Cl s
48 -0.840179 2 C pz 61 0.788001 2 C d 1
Vector 74 Occ=0.000000D+00 E= 1.602642D+00
MO Center= 7.1D-01, -5.9D-02, 1.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.434507 3 H s 45 -3.501453 2 C s
65 3.139241 3 H s 48 -2.568070 2 C pz
72 -2.068847 3 H pz 70 -1.835353 3 H px
41 -1.653050 2 C s 46 -1.535906 2 C px
61 1.489560 2 C d 1 44 -1.287468 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.851608D+00
MO Center= 9.2D-01, -6.6D-01, -7.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.648823 4 S py 88 1.397047 4 S px
86 -1.283929 4 S py 85 -1.168911 4 S px
91 -0.941716 4 S px 92 -0.878587 4 S py
66 -0.696752 3 H s 49 0.565174 2 C s
87 -0.480561 4 S pz 90 0.448759 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.925734D+00
MO Center= 1.0D+00, -7.4D-01, -7.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.262977 4 S py 78 2.048314 4 S s
88 -1.896974 4 S px 94 -1.393523 4 S s
86 -1.329183 4 S py 109 -1.252185 5 H s
85 1.240982 4 S px 48 1.003593 2 C pz
45 -0.939636 2 C s 90 -0.786699 4 S pz
Vector 77 Occ=0.000000D+00 E= 2.069917D+00
MO Center= 9.3D-01, -6.7D-01, -7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.427902 4 S s 90 3.403721 4 S pz
45 -2.743330 2 C s 49 2.614157 2 C s
78 2.122041 4 S s 87 -1.718918 4 S pz
48 1.582701 2 C pz 52 -1.289182 2 C pz
88 -1.124959 4 S px 46 -0.911003 2 C px
Vector 78 Occ=0.000000D+00 E= 2.322145D+00
MO Center= 6.8D-01, -5.4D-01, -6.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.440394 2 C s 102 -0.938874 4 S d 2
22 -0.775084 1 Cl s 107 0.743204 4 S d 2
17 0.496403 1 Cl py 78 -0.495350 4 S s
14 -0.492763 1 Cl py 65 -0.354500 3 H s
101 0.351428 4 S d 1 109 0.316772 5 H s
Vector 79 Occ=0.000000D+00 E= 2.350123D+00
MO Center= 2.2D-01, -3.6D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.387505 4 S s 17 -0.772804 1 Cl py
14 0.704118 1 Cl py 48 0.702478 2 C pz
98 0.656448 4 S d -2 18 0.639056 1 Cl pz
15 -0.626178 1 Cl pz 103 -0.592381 4 S d -2
45 -0.581207 2 C s 99 0.575054 4 S d -1
Vector 80 Occ=0.000000D+00 E= 2.376453D+00
MO Center= 5.7D-01, -5.5D-01, -5.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.758986 4 S s 18 -0.701484 1 Cl pz
109 -0.662294 5 H s 15 0.652209 1 Cl pz
100 -0.595917 4 S d 0 101 0.561020 4 S d 1
106 -0.542264 4 S d 1 105 0.531009 4 S d 0
98 0.526996 4 S d -2 65 0.517539 3 H s
Vector 81 Occ=0.000000D+00 E= 2.400545D+00
MO Center= -9.7D-01, 1.7D-02, 3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.757208 1 Cl py 14 -1.581773 1 Cl py
20 -1.040492 1 Cl py 8 0.615409 1 Cl py
16 0.567566 1 Cl px 13 -0.534702 1 Cl px
49 -0.535585 2 C s 64 -0.527493 3 H s
24 0.511339 1 Cl py 78 0.504935 4 S s
Vector 82 Occ=0.000000D+00 E= 2.411469D+00
MO Center= -1.2D-01, -1.9D-01, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.387534 1 Cl pz 15 -1.248431 1 Cl pz
109 0.892378 5 H s 49 -0.875861 2 C s
21 -0.862928 1 Cl pz 104 0.845895 4 S d -1
99 -0.714737 4 S d -1 94 0.525646 4 S s
90 0.502354 4 S pz 9 0.485143 1 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.441554D+00
MO Center= -4.0D-01, -1.3D-01, -6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.127418 2 C s 18 1.113712 1 Cl pz
15 -0.956266 1 Cl pz 16 0.816205 1 Cl px
94 0.690298 4 S s 13 -0.674264 1 Cl px
109 -0.657378 5 H s 21 -0.635418 1 Cl pz
64 -0.634555 3 H s 104 -0.589770 4 S d -1
Vector 84 Occ=0.000000D+00 E= 2.478366D+00
MO Center= -1.3D+00, 2.0D-01, 5.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.939906 1 Cl d -1 32 -0.620253 1 Cl d -1
94 -0.411300 4 S s 52 -0.371630 2 C pz
29 -0.348776 1 Cl d 1 28 -0.339560 1 Cl d 0
66 0.338846 3 H s 104 0.303553 4 S d -1
64 -0.277581 3 H s 90 0.261429 4 S pz
Vector 85 Occ=0.000000D+00 E= 2.492022D+00
MO Center= -1.2D+00, 2.2D-01, 4.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.918614 2 C s 94 -1.643080 4 S s
16 1.115694 1 Cl px 22 -1.098976 1 Cl s
13 -0.874271 1 Cl px 28 -0.835463 1 Cl d 0
109 -0.671726 5 H s 52 -0.539408 2 C pz
33 0.535876 1 Cl d 0 6 0.507447 1 Cl s
Vector 86 Occ=0.000000D+00 E= 2.521943D+00
MO Center= 4.5D-02, -3.0D-01, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.416960 4 S pz 46 -1.237689 2 C px
45 -1.038234 2 C s 109 1.020184 5 H s
105 1.014700 4 S d 0 16 -0.952217 1 Cl px
100 -0.758678 4 S d 0 22 0.728993 1 Cl s
13 0.720634 1 Cl px 6 -0.642253 1 Cl s
Vector 87 Occ=0.000000D+00 E= 2.581684D+00
MO Center= -6.1D-01, 7.3D-02, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -1.535304 4 S pz 45 1.430683 2 C s
109 -1.356434 5 H s 22 0.960676 1 Cl s
78 -0.942959 4 S s 106 -0.796386 4 S d 1
16 -0.741437 1 Cl px 26 0.742418 1 Cl d -2
48 -0.725571 2 C pz 94 -0.644036 4 S s
Vector 88 Occ=0.000000D+00 E= 2.610492D+00
MO Center= -1.2D+00, 1.4D-01, 5.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.254243 2 C s 109 0.794007 5 H s
22 -0.718925 1 Cl s 30 0.722183 1 Cl d 2
90 0.679620 4 S pz 35 -0.614387 1 Cl d 2
29 0.539845 1 Cl d 1 26 0.486891 1 Cl d -2
45 -0.485621 2 C s 34 -0.474796 1 Cl d 1
Vector 89 Occ=0.000000D+00 E= 2.650647D+00
MO Center= -7.7D-01, 2.6D-02, 4.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.675693 2 C s 45 -2.166161 2 C s
78 1.629795 4 S s 64 1.519357 3 H s
90 1.525258 4 S pz 94 -1.439216 4 S s
48 1.261834 2 C pz 46 -1.097882 2 C px
22 -0.890158 1 Cl s 29 -0.769917 1 Cl d 1
Vector 90 Occ=0.000000D+00 E= 2.763804D+00
MO Center= 5.2D-01, 8.2D-02, -9.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.573975 5 H s 78 -2.113012 4 S s
94 1.688465 4 S s 108 -1.370769 5 H s
110 -1.215267 5 H s 48 -1.187513 2 C pz
45 1.020959 2 C s 64 0.946711 3 H s
89 -0.733471 4 S py 66 -0.684546 3 H s
Vector 91 Occ=0.000000D+00 E= 2.817494D+00
MO Center= -3.7D-01, -2.6D-02, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.972417 3 H s 6 1.884806 1 Cl s
109 1.719204 5 H s 46 1.693606 2 C px
16 1.254632 1 Cl px 45 -0.969788 2 C s
90 0.946164 4 S pz 48 0.940562 2 C pz
49 -0.872331 2 C s 13 -0.811733 1 Cl px
Vector 92 Occ=0.000000D+00 E= 2.869633D+00
MO Center= 2.4D-01, -1.2D-01, 8.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.962127 3 H s 45 2.709441 2 C s
49 -1.993564 2 C s 47 1.393984 2 C py
63 1.067521 3 H s 66 1.015198 3 H s
6 -0.925508 1 Cl s 51 -0.820945 2 C py
39 0.811301 2 C py 43 -0.752328 2 C py
Vector 93 Occ=0.000000D+00 E= 3.019932D+00
MO Center= 1.3D-01, -2.9D-01, 6.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.812432 2 C s 49 -3.492032 2 C s
64 -2.761104 3 H s 78 -2.531539 4 S s
94 2.207717 4 S s 6 -1.837066 1 Cl s
90 -1.385421 4 S pz 16 -1.295964 1 Cl px
43 1.273771 2 C py 72 0.929345 3 H pz
Vector 94 Occ=0.000000D+00 E= 3.328069D+00
MO Center= 1.5D-01, -3.4D-01, 5.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.092830 1 Cl s 16 1.551891 1 Cl px
44 -1.537421 2 C pz 45 -1.417887 2 C s
42 1.226994 2 C px 90 -1.222769 4 S pz
64 1.125154 3 H s 43 -0.952623 2 C py
78 -0.905148 4 S s 46 0.864964 2 C px
Vector 95 Occ=0.000000D+00 E= 3.357033D+00
MO Center= 3.3D-01, -2.9D-01, 8.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.830547 3 H s 45 -1.789734 2 C s
42 -0.923268 2 C px 49 0.859594 2 C s
61 0.860218 2 C d 1 44 -0.682903 2 C pz
46 -0.626375 2 C px 65 -0.629165 3 H s
59 -0.612522 2 C d -1 60 -0.559352 2 C d 0
Vector 96 Occ=0.000000D+00 E= 3.465266D+00
MO Center= 2.6D-01, -3.1D-01, 6.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.607482 3 H s 49 1.478514 2 C s
48 -1.230841 2 C pz 78 -1.014584 4 S s
46 -0.614801 2 C px 58 -0.589863 2 C d -2
59 -0.585649 2 C d -1 55 -0.571431 2 C d 0
53 0.521844 2 C d -2 54 0.475147 2 C d -1
Vector 97 Occ=0.000000D+00 E= 3.502804D+00
MO Center= 2.1D-01, -3.3D-01, 7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.256103 3 H s 44 -1.982093 2 C pz
42 -1.830087 2 C px 6 -1.322983 1 Cl s
16 -1.020386 1 Cl px 72 -0.985572 3 H pz
40 0.936713 2 C pz 38 0.892034 2 C px
70 -0.890350 3 H px 46 -0.841602 2 C px
Vector 98 Occ=0.000000D+00 E= 3.521278D+00
MO Center= 2.5D-01, -3.7D-01, 7.4D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.845457 2 C d -2 58 -0.740125 2 C d -2
90 0.697826 4 S pz 49 0.586676 2 C s
54 -0.524964 2 C d -1 46 -0.477206 2 C px
62 -0.462955 2 C d 2 45 -0.451978 2 C s
57 0.445959 2 C d 2 78 0.445520 4 S s
Vector 99 Occ=0.000000D+00 E= 3.587109D+00
MO Center= 1.9D-01, -3.6D-01, 7.5D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.105542 2 C s 46 0.913686 2 C px
61 0.872790 2 C d 1 56 -0.826068 2 C d 1
6 0.810271 1 Cl s 78 -0.722596 4 S s
65 -0.622683 3 H s 16 0.595443 1 Cl px
45 0.574909 2 C s 42 0.542512 2 C px
Vector 100 Occ=0.000000D+00 E= 3.671274D+00
MO Center= 1.1D-01, -3.1D-01, 7.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.240689 4 S s 48 0.869717 2 C pz
49 0.821061 2 C s 55 0.823293 2 C d 0
60 -0.809250 2 C d 0 94 -0.775903 4 S s
45 -0.755305 2 C s 42 0.709333 2 C px
57 -0.507132 2 C d 2 46 -0.500737 2 C px
Vector 101 Occ=0.000000D+00 E= 3.878718D+00
MO Center= 5.9D-01, 3.9D-01, -1.7D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.982078 5 H px 49 0.788338 2 C s
22 -0.714079 1 Cl s 113 0.655797 5 H py
115 -0.639105 5 H px 116 -0.441303 5 H py
114 0.375442 5 H pz 94 -0.265611 4 S s
45 0.248668 2 C s 50 -0.239596 2 C px
Vector 102 Occ=0.000000D+00 E= 3.935174D+00
MO Center= 5.7D-01, 3.5D-01, -1.6D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.848645 4 S s 112 -0.754894 5 H px
113 0.739096 5 H py 78 -0.665984 4 S s
116 -0.632005 5 H py 114 0.620168 5 H pz
115 0.547934 5 H px 64 0.461879 3 H s
93 0.452285 4 S pz 48 -0.444031 2 C pz
Vector 103 Occ=0.000000D+00 E= 4.066734D+00
MO Center= 5.8D-01, 3.2D-01, -1.3D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.643160 4 S s 110 -0.951414 5 H s
114 0.908278 5 H pz 117 -0.904982 5 H pz
116 0.844332 5 H py 113 -0.796997 5 H py
45 -0.737249 2 C s 89 0.494197 4 S py
22 0.454994 1 Cl s 92 0.414179 4 S py
Vector 104 Occ=0.000000D+00 E= 4.099047D+00
MO Center= 7.5D-01, 3.7D-02, 9.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.261146 2 C s 68 0.947286 3 H py
71 -0.773273 3 H py 69 -0.596460 3 H pz
94 -0.598658 4 S s 72 0.526228 3 H pz
47 0.501714 2 C py 78 0.472518 4 S s
114 0.455872 5 H pz 117 -0.445875 5 H pz
Vector 105 Occ=0.000000D+00 E= 4.148164D+00
MO Center= 7.6D-01, -4.5D-02, 1.3D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.944809 2 C px 67 0.931000 3 H px
70 -0.881813 3 H px 72 0.628573 3 H pz
69 -0.624756 3 H pz 6 0.566976 1 Cl s
48 -0.533370 2 C pz 78 -0.488070 4 S s
68 -0.416937 3 H py 71 0.417819 3 H py
Vector 106 Occ=0.000000D+00 E= 4.881107D+00
MO Center= 6.3D-01, -1.0D-01, 1.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.522974 2 C s 65 -1.312674 3 H s
69 -0.873916 3 H pz 67 -0.789526 3 H px
49 0.682049 2 C s 56 0.616308 2 C d 1
44 -0.537545 2 C pz 6 -0.522488 1 Cl s
68 -0.483950 3 H py 42 -0.469812 2 C px
Vector 107 Occ=0.000000D+00 E= 7.954481D+00
MO Center= 9.5D-01, -6.4D-01, -8.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.001923 4 S s 75 -2.549538 4 S s
77 -1.835311 4 S s 78 0.730267 4 S s
94 -0.590816 4 S s 111 0.486089 5 H s
74 0.452988 4 S s 96 -0.297836 4 S py
48 -0.269441 2 C pz 89 -0.258134 4 S py
Vector 108 Occ=0.000000D+00 E= 9.791609D+00
MO Center= -1.4D+00, 2.5D-01, 6.2D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.192908 1 Cl s 3 -2.674988 1 Cl s
5 -2.078751 1 Cl s 22 -1.907148 1 Cl s
6 1.848705 1 Cl s 49 1.163037 2 C s
45 -0.822613 2 C s 23 -0.707141 1 Cl px
50 -0.674274 2 C px 19 0.488752 1 Cl px
Vector 109 Occ=0.000000D+00 E= 1.729472D+01
MO Center= 9.6D-01, -6.6D-01, -8.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.944121 4 S py 82 0.937157 4 S px
80 -0.828927 4 S py 79 -0.822903 4 S px
86 -0.661984 4 S py 85 -0.655388 4 S px
89 0.445319 4 S py 88 0.423404 4 S px
84 0.367320 4 S pz 81 -0.322602 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.737147D+01
MO Center= 9.7D-01, -6.6D-01, -8.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.012941 4 S py 80 -0.884008 4 S py
82 -0.862837 4 S px 79 0.753228 4 S px
86 -0.743670 4 S py 89 0.632973 4 S py
85 0.628773 4 S px 88 -0.495863 4 S px
84 -0.400851 4 S pz 78 0.395335 4 S s
Vector 111 Occ=0.000000D+00 E= 1.755746D+01
MO Center= 9.6D-01, -6.6D-01, -8.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.299982 4 S pz 90 1.171177 4 S pz
94 -1.143836 4 S s 45 -1.132487 2 C s
81 -1.118257 4 S pz 49 1.058720 2 C s
87 -1.054280 4 S pz 78 0.849104 4 S s
82 -0.552574 4 S px 48 0.546048 2 C pz
Vector 112 Occ=0.000000D+00 E= 2.360313D+01
MO Center= 2.0D-01, -3.8D-01, 7.0D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.202811 2 C s 36 2.026445 2 C s
41 0.672128 2 C s 64 -0.673772 3 H s
49 0.446630 2 C s 94 -0.425686 4 S s
48 0.298618 2 C pz 46 0.242457 2 C px
42 0.213452 2 C px 52 -0.209137 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.586562D+01
MO Center= -1.4D+00, 2.5D-01, 6.2D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.208089 1 Cl py 8 3.178279 1 Cl py
14 -2.264461 1 Cl py 17 1.198137 1 Cl py
10 1.134651 1 Cl px 7 1.124000 1 Cl px
13 -0.799229 1 Cl px 20 -0.574297 1 Cl py
12 -0.540317 1 Cl pz 9 -0.535257 1 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.596196D+01
MO Center= -1.4D+00, 2.4D-01, 6.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.409261 1 Cl pz 9 3.380601 1 Cl pz
15 -2.424029 1 Cl pz 18 1.311503 1 Cl pz
21 -0.618038 1 Cl pz 11 0.471352 1 Cl py
8 0.467338 1 Cl py 49 -0.338815 2 C s
14 -0.334695 1 Cl py 25 0.334869 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.695014D+01
MO Center= -1.4D+00, 2.3D-01, 6.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.332826 1 Cl px 10 3.329552 1 Cl px
13 -2.572222 1 Cl px 16 1.832431 1 Cl px
6 1.291667 1 Cl s 45 -1.282107 2 C s
8 -1.197572 1 Cl py 11 -1.196368 1 Cl py
14 0.924575 1 Cl py 49 0.878737 2 C s
Vector 116 Occ=0.000000D+00 E= 1.884606D+02
MO Center= 9.6D-01, -6.6D-01, -8.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880493 4 S s 73 -1.538455 4 S s
75 -1.363789 4 S s 76 0.906950 4 S s
77 -0.398674 4 S s 78 0.173677 4 S s
94 -0.142308 4 S s 111 0.107239 5 H s
96 -0.066681 4 S py 89 -0.050923 4 S py
Vector 117 Occ=0.000000D+00 E= 2.150920D+02
MO Center= -1.4D+00, 2.4D-01, 6.2D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918757 1 Cl s 1 -1.542320 1 Cl s
3 -1.457059 1 Cl s 4 0.996751 1 Cl s
5 -0.471270 1 Cl s 22 -0.436535 1 Cl s
6 0.414593 1 Cl s 49 0.264132 2 C s
45 -0.181322 2 C s 23 -0.160772 1 Cl px
center of mass
--------------
x = -0.36148318 y = -0.39204978 z = 0.07929833
moments of inertia (a.u.)
------------------
214.731051238013 129.938454270781 192.272903967855
129.938454270781 521.728496634600 -69.112978193152
192.272903967855 -69.112978193152 409.907676390932
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.125998 5.902216 5.902216 -11.930430
1 0 1 0 0.809569 8.264553 8.264553 -15.719536
1 0 0 1 0.118356 -1.140013 -1.140013 2.398383
2 2 0 0 -33.296790 -108.115603 -108.115603 182.934416
2 1 1 0 1.395972 29.802187 29.802187 -58.208403
2 1 0 1 2.861889 49.122776 49.122776 -95.383664
2 0 2 0 -32.264361 -32.201253 -32.201253 32.138145
2 0 1 1 0.973353 -15.497113 -15.497113 31.967579
2 0 0 2 -32.233419 -61.147733 -61.147733 90.062048
Line search:
step= 0.85 grad=-1.0D-02 hess= 2.1D-03 energy= -897.298582 mode=downhill
new step= 2.39 predicted energy= -897.303675
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.42754391 0.25819310 0.73198225
2 C 6.0000 0.17109172 -0.50620394 0.66017194
3 H 1.0000 0.79143554 0.11904954 1.32305433
4 S 16.0000 0.97502372 -0.68596544 -0.79187326
5 H 1.0000 0.67060366 0.42485089 -1.67050769
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 129.4794203741
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-11.6771410390 -17.1577436191 6.4010769265
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 285.4
Time prior to 1st pass: 285.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.2889004082 -1.03D+03 8.71D-03 6.00D-02 286.1
d= 0,ls=0.0,diis 2 -897.3004479043 -1.15D-02 2.22D-03 2.03D-03 286.8
d= 0,ls=0.0,diis 3 -897.2997944860 6.53D-04 2.40D-03 5.91D-03 287.6
d= 0,ls=0.0,diis 4 -897.3006274272 -8.33D-04 7.40D-04 8.88D-04 288.3
d= 0,ls=0.0,diis 5 -897.3007585508 -1.31D-04 1.28D-04 1.24D-05 289.0
d= 0,ls=0.0,diis 6 -897.3007603022 -1.75D-06 3.39D-05 1.46D-06 289.8
d= 0,ls=0.0,diis 7 -897.3007605456 -2.43D-07 7.35D-06 7.35D-08 290.5
Total DFT energy = -897.300760545562
One electron energy = -1504.102377850280
Coulomb energy = 537.172453969666
Exchange-Corr. energy = -59.850257039046
Nuclear repulsion energy = 129.479420374098
Numeric. integr. density = 42.000005030870
Total iterative time = 5.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004990D+02
MO Center= -1.4D+00, 2.6D-01, 7.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653732 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.784405D+01
MO Center= 9.8D-01, -6.9D-01, -7.9D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654013 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.710261D+00
MO Center= 1.7D-01, -5.1D-01, 6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563350 2 C s 37 0.462561 2 C s
Vector 4 Occ=2.000000D+00 E=-8.991429D+00
MO Center= -1.4D+00, 2.6D-01, 7.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610310 1 Cl s 3 0.496149 1 Cl s
2 -0.326363 1 Cl s 1 -0.121766 1 Cl s
5 0.062608 1 Cl s 22 0.031795 1 Cl s
6 -0.030432 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.477942D+00
MO Center= 9.7D-01, -6.8D-01, -7.9D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592897 4 S s 75 0.515669 4 S s
74 -0.319526 4 S s 73 -0.119585 4 S s
77 0.057609 4 S s
Vector 6 Occ=2.000000D+00 E=-6.817142D+00
MO Center= -1.4D+00, 2.6D-01, 7.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.089200 1 Cl px 8 -0.570619 1 Cl py
10 0.293844 1 Cl px 11 -0.153938 1 Cl py
9 -0.072022 1 Cl pz 13 0.048368 1 Cl px
14 -0.025354 1 Cl py
Vector 7 Occ=2.000000D+00 E=-6.807699D+00
MO Center= -1.4D+00, 2.6D-01, 7.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.221640 1 Cl pz 12 0.329481 1 Cl pz
8 -0.159318 1 Cl py 15 0.053850 1 Cl pz
11 -0.042968 1 Cl py
Vector 8 Occ=2.000000D+00 E=-6.807379D+00
MO Center= -1.4D+00, 2.6D-01, 7.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.080139 1 Cl py 7 0.575262 1 Cl px
11 0.291314 1 Cl py 10 0.155151 1 Cl px
9 0.142119 1 Cl pz 14 0.047591 1 Cl py
12 0.038330 1 Cl pz 13 0.025337 1 Cl px
Vector 9 Occ=2.000000D+00 E=-5.501240D+00
MO Center= 9.7D-01, -6.9D-01, -7.9D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.572888 4 S pz 83 -0.401551 4 S py
81 0.306158 4 S pz 80 -0.214510 4 S py
82 -0.099127 4 S px 79 -0.052995 4 S px
87 0.051064 4 S pz 86 -0.035121 4 S py
Vector 10 Occ=2.000000D+00 E=-5.495427D+00
MO Center= 9.8D-01, -6.9D-01, -7.9D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.479544 4 S px 83 -0.460478 4 S py
79 0.256350 4 S px 80 -0.246125 4 S py
84 -0.239461 4 S pz 81 -0.128068 4 S pz
85 0.042002 4 S px 86 -0.040057 4 S py
Vector 11 Occ=2.000000D+00 E=-5.489909D+00
MO Center= 9.7D-01, -6.9D-01, -7.9D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.509639 4 S px 83 0.355360 4 S py
84 0.337127 4 S pz 79 0.272474 4 S px
80 0.189989 4 S py 81 0.180274 4 S pz
85 0.043676 4 S px 86 0.030410 4 S py
87 0.029131 4 S pz
Vector 12 Occ=2.000000D+00 E=-5.916854D-01
MO Center= -8.2D-01, 2.6D-02, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.501953 1 Cl s 6 0.476084 1 Cl s
4 -0.335049 1 Cl s 41 0.225907 2 C s
3 -0.181617 1 Cl s 77 0.164012 4 S s
22 -0.119418 1 Cl s 78 0.099165 4 S s
76 -0.094389 4 S s 2 0.089644 1 Cl s
Vector 13 Occ=2.000000D+00 E=-4.960068D-01
MO Center= 3.2D-01, -3.7D-01, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.513433 4 S s 78 0.304411 4 S s
5 -0.295048 1 Cl s 76 -0.286894 4 S s
6 -0.279803 1 Cl s 4 0.191868 1 Cl s
41 0.175763 2 C s 75 -0.170352 4 S s
3 0.104060 1 Cl s 45 0.099631 2 C s
Vector 14 Occ=2.000000D+00 E=-3.279685D-01
MO Center= 1.8D-01, -1.5D-01, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.326725 2 C s 77 -0.311876 4 S s
78 -0.242985 4 S s 6 -0.228069 1 Cl s
45 0.227665 2 C s 5 -0.198295 1 Cl s
76 0.169947 4 S s 16 0.156921 1 Cl px
90 0.150335 4 S pz 64 0.140924 3 H s
Vector 15 Occ=2.000000D+00 E=-2.078582D-01
MO Center= -3.4D-03, -1.5D-01, -1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.276997 4 S pz 16 0.270592 1 Cl px
7 -0.176103 1 Cl px 109 0.161033 5 H s
89 0.156914 4 S py 87 -0.150228 4 S pz
42 -0.147503 2 C px 6 -0.132530 1 Cl s
13 0.128803 1 Cl px 19 0.128242 1 Cl px
Vector 16 Occ=2.000000D+00 E=-1.912493D-01
MO Center= -8.5D-02, -1.2D-01, 6.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.207264 1 Cl py 64 0.174560 3 H s
42 0.167755 2 C px 44 0.160095 2 C pz
18 0.156073 1 Cl pz 88 0.153085 4 S px
16 -0.141328 1 Cl px 8 -0.130123 1 Cl py
63 0.129304 3 H s 40 0.109889 2 C pz
Vector 17 Occ=2.000000D+00 E=-1.348836D-01
MO Center= -2.2D-01, -2.6D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.276243 1 Cl pz 17 -0.246227 1 Cl py
89 -0.226240 4 S py 78 0.188585 4 S s
9 -0.172820 1 Cl pz 21 0.163425 1 Cl pz
88 0.159513 4 S px 8 0.154818 1 Cl py
77 0.154282 4 S s 20 -0.144517 1 Cl py
Vector 18 Occ=2.000000D+00 E=-9.581075D-02
MO Center= -6.5D-01, -5.9D-02, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.343510 1 Cl py 16 0.311674 1 Cl px
20 0.224453 1 Cl py 78 0.215823 4 S s
8 -0.211512 1 Cl py 19 0.200368 1 Cl px
89 -0.200998 4 S py 7 -0.196746 1 Cl px
14 0.156640 1 Cl py 13 0.147973 1 Cl px
Vector 19 Occ=2.000000D+00 E=-7.149633D-02
MO Center= -5.7D-01, -5.3D-02, 3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.452041 1 Cl pz 21 0.314863 1 Cl pz
9 -0.279266 1 Cl pz 88 -0.239295 4 S px
15 0.209810 1 Cl pz 78 -0.134789 4 S s
85 -0.126325 4 S px 91 -0.123667 4 S px
89 0.122740 4 S py 44 -0.108983 2 C pz
Vector 20 Occ=2.000000D+00 E=-2.954770D-02
MO Center= 6.4D-01, -5.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.342265 4 S px 89 0.256093 4 S py
90 0.244692 4 S pz 91 0.210225 4 S px
85 0.164765 4 S px 92 0.156786 4 S py
93 0.152310 4 S pz 17 -0.146455 1 Cl py
45 -0.136825 2 C s 86 0.123429 4 S py
Vector 21 Occ=2.000000D+00 E= 4.668370D-02
MO Center= 2.1D-01, -4.7D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -0.348195 5 H s 51 0.345264 2 C py
49 0.308160 2 C s 47 0.298538 2 C py
45 -0.277205 2 C s 43 0.273021 2 C py
94 0.252218 4 S s 110 -0.233832 5 H s
22 -0.218321 1 Cl s 78 0.188771 4 S s
Vector 22 Occ=0.000000D+00 E= 1.159070D-01
MO Center= 9.9D-01, 7.3D-01, -1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.105257 4 S s 111 -2.720509 5 H s
66 -1.557629 3 H s 96 0.986191 4 S py
52 0.791040 2 C pz 95 -0.762018 4 S px
22 0.404135 1 Cl s 50 0.345640 2 C px
49 -0.321647 2 C s 45 0.250109 2 C s
Vector 23 Occ=0.000000D+00 E= 1.312021D-01
MO Center= 1.1D+00, 5.3D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.056407 2 C s 94 -3.642589 4 S s
66 -3.524805 3 H s 111 1.833304 5 H s
51 1.114065 2 C py 50 0.885343 2 C px
96 -0.839232 4 S py 22 -0.762818 1 Cl s
97 -0.501903 4 S pz 95 0.444676 4 S px
Vector 24 Occ=0.000000D+00 E= 1.411044D-01
MO Center= -1.6D+00, 4.3D-01, 6.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.705587 2 C s 22 -3.888807 1 Cl s
23 -2.010290 1 Cl px 50 -1.637234 2 C px
24 0.946966 1 Cl py 51 0.949854 2 C py
94 -0.924603 4 S s 66 -0.515721 3 H s
95 0.518255 4 S px 96 -0.337101 4 S py
Vector 25 Occ=0.000000D+00 E= 1.550644D-01
MO Center= 1.1D+00, -2.8D-01, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.299117 4 S s 97 2.087023 4 S pz
22 -1.885030 1 Cl s 95 -1.715060 4 S px
66 -1.688512 3 H s 52 1.246487 2 C pz
111 1.193007 5 H s 51 1.054182 2 C py
23 -1.005565 1 Cl px 50 -0.804898 2 C px
Vector 26 Occ=0.000000D+00 E= 1.690605D-01
MO Center= 6.0D-01, -1.4D+00, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.370764 4 S s 49 -3.122723 2 C s
52 1.944675 2 C pz 96 -1.535473 4 S py
66 -1.081718 3 H s 97 0.967422 4 S pz
95 -0.942636 4 S px 92 0.896059 4 S py
51 0.657121 2 C py 25 -0.406355 1 Cl pz
Vector 27 Occ=0.000000D+00 E= 1.859224D-01
MO Center= 1.4D+00, -7.9D-01, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.243944 4 S s 97 3.690678 4 S pz
66 -2.448084 3 H s 49 -2.274170 2 C s
50 -1.584868 2 C px 52 1.557056 2 C pz
111 1.460412 5 H s 22 -1.320141 1 Cl s
51 0.871620 2 C py 95 0.779990 4 S px
Vector 28 Occ=0.000000D+00 E= 2.042846D-01
MO Center= -5.2D-01, -5.1D-02, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.638136 2 C s 94 -3.966764 4 S s
96 -1.583397 4 S py 52 -1.562228 2 C pz
22 -1.374473 1 Cl s 24 1.372313 1 Cl py
97 -0.905946 4 S pz 51 0.708868 2 C py
66 0.670835 3 H s 110 0.607466 5 H s
Vector 29 Occ=0.000000D+00 E= 2.081513D-01
MO Center= -8.7D-01, 1.8D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.877835 5 H s 94 -1.476620 4 S s
49 -1.406629 2 C s 110 -1.157247 5 H s
25 -1.008113 1 Cl pz 66 0.893243 3 H s
96 -0.842699 4 S py 23 0.737451 1 Cl px
78 0.712272 4 S s 97 0.686930 4 S pz
Vector 30 Occ=0.000000D+00 E= 2.153272D-01
MO Center= -7.4D-01, -2.2D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.350499 5 H s 97 2.001409 4 S pz
94 -1.498933 4 S s 66 -1.323029 3 H s
25 1.257470 1 Cl pz 96 -1.141400 4 S py
23 0.918336 1 Cl px 93 -0.751915 4 S pz
50 -0.636594 2 C px 21 -0.543003 1 Cl pz
Vector 31 Occ=0.000000D+00 E= 2.237334D-01
MO Center= 4.2D-01, -7.7D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.726776 1 Cl s 50 3.226431 2 C px
49 -2.825072 2 C s 94 -2.096128 4 S s
51 -1.698300 2 C py 97 -1.014345 4 S pz
52 0.974926 2 C pz 25 -0.571412 1 Cl pz
78 0.499631 4 S s 23 0.490365 1 Cl px
Vector 32 Occ=0.000000D+00 E= 2.316058D-01
MO Center= 1.5D-01, -4.9D-02, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.752039 4 S s 52 2.805773 2 C pz
66 -2.261548 3 H s 50 -1.742777 2 C px
111 -1.325837 5 H s 25 -1.189312 1 Cl pz
45 -1.126308 2 C s 24 1.089174 1 Cl py
22 -0.950701 1 Cl s 96 0.888524 4 S py
Vector 33 Occ=0.000000D+00 E= 2.418382D-01
MO Center= 1.9D-02, -1.1D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -16.858786 4 S s 49 16.592615 2 C s
111 4.950806 5 H s 52 -4.098104 2 C pz
22 -3.906943 1 Cl s 96 -3.896267 4 S py
51 2.851646 2 C py 95 2.736720 4 S px
23 -1.998964 1 Cl px 97 -1.288353 4 S pz
Vector 34 Occ=0.000000D+00 E= 2.521551D-01
MO Center= -5.8D-02, -2.0D-01, 6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.117654 2 C s 22 -4.976352 1 Cl s
51 3.141308 2 C py 50 -2.759840 2 C px
52 1.802055 2 C pz 110 1.696468 5 H s
94 -1.606754 4 S s 96 -1.423157 4 S py
25 -1.345162 1 Cl pz 95 1.053265 4 S px
Vector 35 Occ=0.000000D+00 E= 2.583211D-01
MO Center= 2.4D-02, -7.2D-01, 6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 9.199557 4 S s 66 -5.239932 3 H s
49 -4.715479 2 C s 52 4.148496 2 C pz
51 2.395841 2 C py 95 -1.985374 4 S px
50 1.917120 2 C px 22 1.839440 1 Cl s
97 1.469634 4 S pz 24 -0.894592 1 Cl py
Vector 36 Occ=0.000000D+00 E= 2.794526D-01
MO Center= 8.6D-01, -4.1D-01, 9.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 21.062454 2 C s 94 -11.788860 4 S s
22 -4.681564 1 Cl s 66 -3.411481 3 H s
52 -2.679428 2 C pz 97 -2.403448 4 S pz
23 -1.575653 1 Cl px 50 1.543661 2 C px
51 1.403863 2 C py 93 -1.401738 4 S pz
Vector 37 Occ=0.000000D+00 E= 2.854266D-01
MO Center= 5.5D-01, -7.2D-01, -4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.183796 2 C s 94 -6.181811 4 S s
22 -4.778276 1 Cl s 97 -3.892119 4 S pz
52 -2.579514 2 C pz 66 2.162206 3 H s
93 1.850975 4 S pz 95 1.548907 4 S px
111 -1.488919 5 H s 23 -1.241232 1 Cl px
Vector 38 Occ=0.000000D+00 E= 3.107420D-01
MO Center= -6.3D-01, -8.9D-02, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.787886 1 Cl s 94 -10.176414 4 S s
50 6.347909 2 C px 49 -5.781000 2 C s
23 4.410595 1 Cl px 51 -4.349514 2 C py
52 -4.200628 2 C pz 97 -3.673147 4 S pz
66 2.799578 3 H s 24 -1.910655 1 Cl py
Vector 39 Occ=0.000000D+00 E= 3.391754D-01
MO Center= 6.7D-01, 9.6D-02, 6.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.040609 2 C s 94 -7.279482 4 S s
65 -4.959289 3 H s 22 -4.065775 1 Cl s
51 2.714402 2 C py 45 1.810298 2 C s
97 -1.692569 4 S pz 52 -1.642090 2 C pz
66 -1.613392 3 H s 50 1.570870 2 C px
Vector 40 Occ=0.000000D+00 E= 4.548813D-01
MO Center= 1.3D+00, -1.2D+00, -7.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.239332 2 C s 92 2.690158 4 S py
96 -2.261855 4 S py 91 -1.617314 4 S px
94 -1.522864 4 S s 95 1.193143 4 S px
51 1.067987 2 C py 22 -1.038083 1 Cl s
111 1.041685 5 H s 65 -0.895213 3 H s
Vector 41 Occ=0.000000D+00 E= 4.655044D-01
MO Center= 4.5D-01, -5.8D-01, -5.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.770378 4 S s 93 2.582175 4 S pz
97 -1.682240 4 S pz 65 -1.261725 3 H s
111 -1.205037 5 H s 52 1.180804 2 C pz
22 -1.028958 1 Cl s 95 -0.834918 4 S px
90 -0.661033 4 S pz 66 0.634314 3 H s
Vector 42 Occ=0.000000D+00 E= 4.701967D-01
MO Center= 7.9D-01, -5.7D-01, -6.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.187902 4 S s 22 -2.452796 1 Cl s
91 -2.241124 4 S px 50 -1.802782 2 C px
52 1.381685 2 C pz 92 -1.357039 4 S py
95 1.324957 4 S px 96 1.002116 4 S py
88 0.757411 4 S px 66 -0.747801 3 H s
Vector 43 Occ=0.000000D+00 E= 4.834000D-01
MO Center= -2.1D-02, 1.5D-01, -5.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.300412 4 S s 49 -4.279557 2 C s
110 -2.169967 5 H s 22 1.815696 1 Cl s
52 1.721402 2 C pz 66 -1.367898 3 H s
96 1.249437 4 S py 23 1.237919 1 Cl px
19 -1.033289 1 Cl px 95 -0.774504 4 S px
Vector 44 Occ=0.000000D+00 E= 5.129515D-01
MO Center= 5.9D-01, -4.7D-01, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.867359 2 C s 22 -2.685246 1 Cl s
94 -2.377513 4 S s 50 -1.352558 2 C px
96 -0.987597 4 S py 111 0.936395 5 H s
52 -0.791431 2 C pz 91 0.755988 4 S px
51 0.725854 2 C py 92 0.659143 4 S py
Vector 45 Occ=0.000000D+00 E= 5.322637D-01
MO Center= -2.0D-01, 8.0D-02, -1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.096974 2 C s 110 -2.167046 5 H s
22 -1.897807 1 Cl s 93 -1.706023 4 S pz
94 -1.558200 4 S s 66 -1.246345 3 H s
23 -1.051221 1 Cl px 111 1.042741 5 H s
19 1.026038 1 Cl px 20 -0.953667 1 Cl py
Vector 46 Occ=0.000000D+00 E= 5.485127D-01
MO Center= -3.0D-01, -1.5D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.329348 5 H s 93 1.698089 4 S pz
50 -1.414874 2 C px 22 -1.356088 1 Cl s
19 -1.306334 1 Cl px 111 -1.039870 5 H s
92 -1.004466 4 S py 97 -0.746388 4 S pz
66 0.691728 3 H s 109 -0.642236 5 H s
Vector 47 Occ=0.000000D+00 E= 5.693350D-01
MO Center= -3.6D-01, -5.1D-02, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.442355 2 C s 94 -2.093907 4 S s
22 -1.886684 1 Cl s 51 1.851692 2 C py
65 -1.805033 3 H s 93 -1.577024 4 S pz
66 -1.481708 3 H s 48 -1.324634 2 C pz
45 1.313877 2 C s 21 1.244041 1 Cl pz
Vector 48 Occ=0.000000D+00 E= 5.753602D-01
MO Center= -6.2D-01, -1.5D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.969612 2 C s 19 -1.654379 1 Cl px
93 -1.556894 4 S pz 110 -1.038211 5 H s
94 -0.962555 4 S s 97 0.932337 4 S pz
22 -0.873476 1 Cl s 111 0.859062 5 H s
52 -0.805436 2 C pz 23 0.688234 1 Cl px
Vector 49 Occ=0.000000D+00 E= 5.932840D-01
MO Center= -4.5D-01, 1.1D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.357100 2 C s 94 -6.316855 4 S s
22 -4.168648 1 Cl s 65 -2.649222 3 H s
51 2.517407 2 C py 66 -1.749699 3 H s
111 1.374898 5 H s 96 -1.286213 4 S py
52 -1.216065 2 C pz 23 -1.077288 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.047880D-01
MO Center= -1.2D+00, 1.9D-01, 7.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.417852 1 Cl py 24 -0.830464 1 Cl py
78 -0.716208 4 S s 110 0.691780 5 H s
17 -0.666303 1 Cl py 22 -0.665492 1 Cl s
48 -0.565122 2 C pz 32 0.532850 1 Cl d -1
65 0.535205 3 H s 19 0.484674 1 Cl px
Vector 51 Occ=0.000000D+00 E= 6.089023D-01
MO Center= -9.4D-01, 4.6D-02, 7.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.185443 4 S s 66 -1.606620 3 H s
45 1.562969 2 C s 97 1.444728 4 S pz
21 -1.391618 1 Cl pz 52 1.289529 2 C pz
93 -1.162709 4 S pz 65 -1.109146 3 H s
111 0.957223 5 H s 25 0.874138 1 Cl pz
Vector 52 Occ=0.000000D+00 E= 6.170718D-01
MO Center= -8.3D-01, 2.1D-02, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.827885 2 C s 20 1.339856 1 Cl py
22 -1.014116 1 Cl s 110 0.827476 5 H s
24 -0.790581 1 Cl py 92 -0.750165 4 S py
94 -0.692085 4 S s 23 -0.685877 1 Cl px
17 -0.595258 1 Cl py 19 0.547366 1 Cl px
Vector 53 Occ=0.000000D+00 E= 6.406441D-01
MO Center= -4.9D-01, -1.7D-01, 3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.409392 4 S s 22 2.396229 1 Cl s
46 2.171351 2 C px 93 -1.682208 4 S pz
111 1.323425 5 H s 19 1.288379 1 Cl px
48 -0.940971 2 C pz 21 -0.922716 1 Cl pz
97 0.760504 4 S pz 6 0.734884 1 Cl s
Vector 54 Occ=0.000000D+00 E= 6.977999D-01
MO Center= 2.5D-01, -3.2D-01, 3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.978607 4 S s 49 -1.397370 2 C s
46 1.314567 2 C px 78 -1.254292 4 S s
45 -0.894046 2 C s 47 -0.837941 2 C py
111 -0.822664 5 H s 77 0.772987 4 S s
22 0.685853 1 Cl s 6 0.618085 1 Cl s
Vector 55 Occ=0.000000D+00 E= 7.165983D-01
MO Center= 5.8D-01, 4.6D-02, 4.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.258947 2 C s 65 -4.134096 3 H s
22 -3.050446 1 Cl s 45 2.803499 2 C s
78 -2.367058 4 S s 46 1.307385 2 C px
51 1.296078 2 C py 47 1.207151 2 C py
111 -1.185867 5 H s 94 -1.156775 4 S s
Vector 56 Occ=0.000000D+00 E= 7.288010D-01
MO Center= 5.6D-01, -2.7D-01, 6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.411244 4 S s 49 -3.784492 2 C s
65 3.115103 3 H s 48 -2.754425 2 C pz
52 2.166134 2 C pz 78 -2.074201 4 S s
66 -2.014751 3 H s 45 -1.333949 2 C s
46 -1.338394 2 C px 47 -1.273862 2 C py
Vector 57 Occ=0.000000D+00 E= 7.810494D-01
MO Center= -3.3D-01, -8.7D-02, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 -1.927065 2 C pz 22 1.875578 1 Cl s
78 -1.822803 4 S s 46 1.416664 2 C px
66 -1.010155 3 H s 21 1.003964 1 Cl pz
93 -0.844652 4 S pz 47 -0.835198 2 C py
45 -0.818322 2 C s 19 0.664678 1 Cl px
Vector 58 Occ=0.000000D+00 E= 8.310135D-01
MO Center= 4.2D-01, -9.6D-01, 3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.838223 2 C s 94 -2.173983 4 S s
97 -1.965598 4 S pz 78 -1.628366 4 S s
47 1.525631 2 C py 45 -1.461064 2 C s
22 -1.296281 1 Cl s 92 -1.287614 4 S py
111 -1.286923 5 H s 96 1.235491 4 S py
Vector 59 Occ=0.000000D+00 E= 8.636879D-01
MO Center= 2.0D-01, -2.4D-01, 3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.762878 4 S s 78 3.630567 4 S s
22 1.810766 1 Cl s 66 1.681280 3 H s
48 1.597528 2 C pz 47 1.498881 2 C py
51 -1.477908 2 C py 77 -1.345953 4 S s
52 -1.284448 2 C pz 97 -1.110663 4 S pz
Vector 60 Occ=0.000000D+00 E= 8.693800D-01
MO Center= -2.4D-01, -2.2D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.135185 1 Cl s 50 2.446817 2 C px
45 -1.894727 2 C s 46 -1.722405 2 C px
49 -1.331464 2 C s 64 1.281695 3 H s
94 -1.117412 4 S s 6 -1.111216 1 Cl s
97 -0.971379 4 S pz 47 -0.868568 2 C py
Vector 61 Occ=0.000000D+00 E= 9.304842D-01
MO Center= 4.1D-01, 1.2D-02, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.489372 2 C s 22 -1.198792 1 Cl s
47 -1.126781 2 C py 64 1.120655 3 H s
48 -1.001263 2 C pz 45 -0.857262 2 C s
46 -0.855836 2 C px 51 0.597102 2 C py
94 -0.573735 4 S s 96 -0.570630 4 S py
Vector 62 Occ=0.000000D+00 E= 9.569104D-01
MO Center= 5.2D-01, 8.5D-02, -9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.668706 2 C s 94 -3.298992 4 S s
22 -2.043454 1 Cl s 45 -1.675944 2 C s
78 1.119278 4 S s 52 -0.968066 2 C pz
115 -0.967022 5 H px 97 -0.648142 4 S pz
41 0.598328 2 C s 96 -0.544329 4 S py
Vector 63 Occ=0.000000D+00 E= 9.881432D-01
MO Center= 3.2D-01, -1.1D-01, -2.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.299883 2 C s 45 -2.865547 2 C s
94 -2.815915 4 S s 78 2.254722 4 S s
46 -1.397518 2 C px 64 1.016401 3 H s
93 0.919439 4 S pz 97 -0.880373 4 S pz
77 -0.808890 4 S s 96 -0.747201 4 S py
Vector 64 Occ=0.000000D+00 E= 1.004017D+00
MO Center= 7.5D-01, -5.9D-01, -5.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.643184 2 C s 78 -2.616959 4 S s
94 -2.354449 4 S s 77 1.306139 4 S s
52 -1.214626 2 C pz 50 0.959906 2 C px
41 0.824112 2 C s 44 -0.671772 2 C pz
105 -0.657597 4 S d 0 93 -0.649263 4 S pz
Vector 65 Occ=0.000000D+00 E= 1.051311D+00
MO Center= 5.5D-01, -2.9D-01, 9.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.039258 2 C s 49 -1.973339 2 C s
78 -1.708002 4 S s 47 1.109698 2 C py
92 -1.045372 4 S py 64 -0.965314 3 H s
46 -0.846017 2 C px 70 0.822767 3 H px
77 0.812113 4 S s 66 0.772286 3 H s
Vector 66 Occ=0.000000D+00 E= 1.080014D+00
MO Center= 7.5D-02, -3.7D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.721457 2 C s 78 -3.828100 4 S s
94 3.372806 4 S s 22 -2.090205 1 Cl s
48 -1.799269 2 C pz 64 -1.734036 3 H s
41 -1.448982 2 C s 49 -1.245289 2 C s
97 1.222854 4 S pz 46 1.062171 2 C px
Vector 67 Occ=0.000000D+00 E= 1.214441D+00
MO Center= 2.4D-01, -2.1D-01, 6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.824408 2 C pz 49 -1.778354 2 C s
64 -1.705758 3 H s 65 1.065909 3 H s
59 1.029028 2 C d -1 78 0.955744 4 S s
66 0.917718 3 H s 6 0.848460 1 Cl s
46 0.753386 2 C px 50 -0.653681 2 C px
Vector 68 Occ=0.000000D+00 E= 1.251712D+00
MO Center= -5.8D-01, -8.1D-03, 5.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.907650 1 Cl s 49 -3.069085 2 C s
6 -2.721181 1 Cl s 45 2.213909 2 C s
5 2.101339 1 Cl s 64 -1.683041 3 H s
23 1.575434 1 Cl px 47 1.223868 2 C py
19 -1.110392 1 Cl px 51 -1.044129 2 C py
Vector 69 Occ=0.000000D+00 E= 1.317155D+00
MO Center= -1.9D-01, -1.6D-01, 6.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.463370 2 C s 22 -3.052754 1 Cl s
6 2.663125 1 Cl s 45 -1.985449 2 C s
5 -1.416696 1 Cl s 46 1.340080 2 C px
23 -1.141940 1 Cl px 50 -0.996142 2 C px
19 0.917462 1 Cl px 60 -0.892534 2 C d 0
Vector 70 Occ=0.000000D+00 E= 1.392142D+00
MO Center= 5.1D-01, 9.3D-02, -8.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.632142 4 S s 94 -2.421325 4 S s
45 -2.133894 2 C s 110 -1.910619 5 H s
48 1.748827 2 C pz 46 -1.543115 2 C px
116 1.494853 5 H py 6 -1.317503 1 Cl s
89 1.236628 4 S py 117 -1.225509 5 H pz
Vector 71 Occ=0.000000D+00 E= 1.398683D+00
MO Center= 3.2D-01, -3.4D-01, 4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.396770 2 C d 0 6 1.238329 1 Cl s
62 -1.140559 2 C d 2 90 -0.929169 4 S pz
70 0.847526 3 H px 49 -0.835502 2 C s
72 -0.810021 3 H pz 106 -0.808519 4 S d 1
59 0.793205 2 C d -1 116 0.742295 5 H py
Vector 72 Occ=0.000000D+00 E= 1.427180D+00
MO Center= 2.2D-01, -3.2D-01, 4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.913134 2 C s 78 -2.744176 4 S s
90 -2.610766 4 S pz 48 -2.413988 2 C pz
61 1.623439 2 C d 1 93 -1.627070 4 S pz
65 -1.439146 3 H s 46 1.410499 2 C px
6 -1.198468 1 Cl s 110 -1.198051 5 H s
Vector 73 Occ=0.000000D+00 E= 1.463013D+00
MO Center= -5.6D-03, -2.8D-01, 6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.403000 1 Cl s 46 3.300157 2 C px
45 -2.890219 2 C s 19 1.662059 1 Cl px
47 -1.668884 2 C py 48 -1.606608 2 C pz
58 1.515220 2 C d -2 94 1.374458 4 S s
22 -1.221674 1 Cl s 16 1.186101 1 Cl px
Vector 74 Occ=0.000000D+00 E= 1.600852D+00
MO Center= 6.5D-01, -4.8D-02, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.228740 3 H s 49 -3.367873 2 C s
65 3.341645 3 H s 45 -2.642180 2 C s
94 2.547088 4 S s 48 -2.409170 2 C pz
72 -1.783024 3 H pz 46 -1.699124 2 C px
70 -1.670603 3 H px 41 -1.641942 2 C s
Vector 75 Occ=0.000000D+00 E= 1.845766D+00
MO Center= 9.1D-01, -7.1D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.468423 4 S px 89 1.439058 4 S py
85 -1.238881 4 S px 86 -1.139409 4 S py
49 1.029830 2 C s 91 -0.942360 4 S px
90 0.792100 4 S pz 92 -0.794902 4 S py
66 -0.712970 3 H s 87 -0.654734 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.930264D+00
MO Center= 9.8D-01, -7.5D-01, -6.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.309374 4 S py 78 2.273013 4 S s
88 -1.803652 4 S px 86 -1.427541 4 S py
94 -1.293949 4 S s 48 1.233636 2 C pz
85 1.174088 4 S px 109 -1.003140 5 H s
45 -0.966927 2 C s 92 -0.783359 4 S py
Vector 77 Occ=0.000000D+00 E= 2.072031D+00
MO Center= 9.7D-01, -7.2D-01, -7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.717077 4 S s 90 3.560509 4 S pz
49 2.852116 2 C s 45 -2.829721 2 C s
78 2.265435 4 S s 87 -1.739735 4 S pz
48 1.605266 2 C pz 52 -1.315500 2 C pz
88 -1.264675 4 S px 46 -1.051435 2 C px
Vector 78 Occ=0.000000D+00 E= 2.316188D+00
MO Center= 6.0D-01, -5.3D-01, -5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.079144 2 C s 102 -0.886059 4 S d 2
22 -0.832509 1 Cl s 107 0.685304 4 S d 2
17 0.539732 1 Cl py 14 -0.535799 1 Cl py
18 0.471517 1 Cl pz 15 -0.468994 1 Cl pz
98 0.400100 4 S d -2 78 -0.368823 4 S s
Vector 79 Occ=0.000000D+00 E= 2.346540D+00
MO Center= 1.8D-01, -3.4D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.645185 4 S s 48 0.920152 2 C pz
49 -0.823315 2 C s 45 -0.768688 2 C s
64 -0.731393 3 H s 18 0.720605 1 Cl pz
15 -0.704828 1 Cl pz 17 -0.686233 1 Cl py
14 0.645870 1 Cl py 98 0.575862 4 S d -2
Vector 80 Occ=0.000000D+00 E= 2.371894D+00
MO Center= 5.6D-01, -5.6D-01, -5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.821068 1 Cl pz 78 0.807336 4 S s
15 0.751914 1 Cl pz 100 -0.654822 4 S d 0
105 0.597199 4 S d 0 98 0.570860 4 S d -2
103 -0.528343 4 S d -2 109 -0.516962 5 H s
21 0.498894 1 Cl pz 101 0.466760 4 S d 1
Vector 81 Occ=0.000000D+00 E= 2.407340D+00
MO Center= -9.7D-01, 3.1D-02, 4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.811035 1 Cl py 14 -1.631201 1 Cl py
20 -1.062255 1 Cl py 94 0.891256 4 S s
49 -0.796782 2 C s 8 0.634207 1 Cl py
16 0.571387 1 Cl px 78 0.562930 4 S s
24 0.523204 1 Cl py 13 -0.519099 1 Cl px
Vector 82 Occ=0.000000D+00 E= 2.412492D+00
MO Center= 3.9D-02, -2.5D-01, -1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.245142 1 Cl pz 15 -1.117460 1 Cl pz
104 0.884925 4 S d -1 109 0.826946 5 H s
99 -0.758399 4 S d -1 21 -0.740184 1 Cl pz
94 0.600684 4 S s 64 0.589881 3 H s
47 -0.517648 2 C py 49 -0.471601 2 C s
Vector 83 Occ=0.000000D+00 E= 2.453195D+00
MO Center= -4.7D-01, -1.1D-01, 3.0D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.098774 1 Cl pz 16 1.001358 1 Cl px
49 -0.995752 2 C s 15 -0.957640 1 Cl pz
109 -0.824907 5 H s 13 -0.794840 1 Cl px
94 0.777005 4 S s 104 -0.654400 4 S d -1
21 -0.645582 1 Cl pz 19 -0.485474 1 Cl px
Vector 84 Occ=0.000000D+00 E= 2.482609D+00
MO Center= -1.2D+00, 1.4D-01, 6.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.085959 2 C s 27 -0.918294 1 Cl d -1
32 0.612554 1 Cl d -1 65 -0.558431 3 H s
29 0.431189 1 Cl d 1 22 -0.426245 1 Cl s
104 -0.391099 4 S d -1 64 0.354669 3 H s
66 -0.331317 3 H s 51 0.318995 2 C py
Vector 85 Occ=0.000000D+00 E= 2.490542D+00
MO Center= -1.2D+00, 2.4D-01, 6.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.365336 2 C s 94 -1.808687 4 S s
22 -1.058204 1 Cl s 28 -0.897543 1 Cl d 0
16 0.866875 1 Cl px 13 -0.672216 1 Cl px
33 0.572686 1 Cl d 0 52 -0.530176 2 C pz
17 -0.401876 1 Cl py 19 -0.385758 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.516367D+00
MO Center= 1.8D-01, -3.7D-01, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.001147 2 C s 90 -1.699451 4 S pz
46 1.522827 2 C px 105 -1.060094 4 S d 0
16 1.046424 1 Cl px 64 -1.036057 3 H s
49 -0.951802 2 C s 109 -0.953314 5 H s
78 -0.877883 4 S s 50 -0.848454 2 C px
Vector 87 Occ=0.000000D+00 E= 2.570357D+00
MO Center= -5.0D-01, 3.8D-03, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.914295 2 C s 90 -1.891008 4 S pz
109 -1.550808 5 H s 22 1.277133 1 Cl s
78 -0.962922 4 S s 16 -0.929581 1 Cl px
106 -0.895886 4 S d 1 49 -0.872897 2 C s
13 0.701207 1 Cl px 104 -0.649315 4 S d -1
Vector 88 Occ=0.000000D+00 E= 2.624064D+00
MO Center= -1.2D+00, 1.8D-01, 6.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.217321 2 C s 94 -1.038040 4 S s
30 0.783161 1 Cl d 2 22 -0.768689 1 Cl s
47 0.707909 2 C py 35 -0.692870 1 Cl d 2
26 0.689171 1 Cl d -2 31 -0.622442 1 Cl d -2
78 -0.531506 4 S s 65 -0.429368 3 H s
Vector 89 Occ=0.000000D+00 E= 2.650273D+00
MO Center= -1.0D+00, 5.6D-02, 5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.430233 2 C pz 78 1.351549 4 S s
90 1.138432 4 S pz 45 -1.102259 2 C s
94 -0.905122 4 S s 29 -0.850369 1 Cl d 1
34 0.805167 1 Cl d 1 88 -0.730034 4 S px
49 0.610028 2 C s 106 0.576417 4 S d 1
Vector 90 Occ=0.000000D+00 E= 2.760396D+00
MO Center= 6.1D-01, 2.0D-01, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.992600 5 H s 78 -2.167062 4 S s
94 1.708060 4 S s 108 -1.521243 5 H s
45 1.386991 2 C s 110 -1.339043 5 H s
49 -1.156641 2 C s 89 -0.907134 4 S py
48 -0.748194 2 C pz 96 0.667417 4 S py
Vector 91 Occ=0.000000D+00 E= 2.807693D+00
MO Center= -6.3D-01, -6.2D-02, 6.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.336849 2 C s 6 -2.027436 1 Cl s
46 -1.328139 2 C px 16 -1.213448 1 Cl px
90 -0.876096 4 S pz 47 0.828440 2 C py
49 0.822900 2 C s 13 0.779668 1 Cl px
19 -0.755442 1 Cl px 31 0.700434 1 Cl d -2
Vector 92 Occ=0.000000D+00 E= 2.856569D+00
MO Center= 5.8D-01, -3.6D-02, 9.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.128077 3 H s 49 3.301241 2 C s
45 -3.174658 2 C s 47 -1.519558 2 C py
63 -1.511945 3 H s 51 1.161969 2 C py
66 -1.088000 3 H s 22 -1.030331 1 Cl s
94 -0.950158 4 S s 72 -0.837173 3 H pz
Vector 93 Occ=0.000000D+00 E= 3.038642D+00
MO Center= 1.2D-01, -4.3D-01, 5.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.386242 2 C s 49 -3.006059 2 C s
78 -2.466572 4 S s 64 -2.118225 3 H s
94 2.007341 4 S s 6 -1.773903 1 Cl s
43 1.533304 2 C py 90 -1.344204 4 S pz
16 -1.231138 1 Cl px 39 -0.914364 2 C py
Vector 94 Occ=0.000000D+00 E= 3.315508D+00
MO Center= 2.4D-01, -3.7D-01, 7.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.347833 3 H s 42 -1.327655 2 C px
6 -0.906194 1 Cl s 45 -0.907046 2 C s
46 -0.826398 2 C px 16 -0.737911 1 Cl px
59 -0.709195 2 C d -1 58 -0.696120 2 C d -2
38 0.652324 2 C px 61 0.617418 2 C d 1
Vector 95 Occ=0.000000D+00 E= 3.354506D+00
MO Center= 1.7D-01, -3.9D-01, 6.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.806273 1 Cl s 16 1.278123 1 Cl px
42 1.127242 2 C px 45 -1.115975 2 C s
44 -0.933877 2 C pz 64 0.862382 3 H s
46 0.791317 2 C px 38 -0.735861 2 C px
62 -0.663715 2 C d 2 78 -0.640501 4 S s
Vector 96 Occ=0.000000D+00 E= 3.458763D+00
MO Center= 2.5D-01, -4.0D-01, 6.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.302766 3 H s 44 -2.060719 2 C pz
42 -1.300757 2 C px 43 -1.151389 2 C py
40 1.012548 2 C pz 71 -0.935643 3 H py
72 -0.932928 3 H pz 65 0.907881 3 H s
70 -0.883505 3 H px 45 -0.862976 2 C s
Vector 97 Occ=0.000000D+00 E= 3.485232D+00
MO Center= 1.8D-01, -4.4D-01, 6.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.459767 2 C s 64 2.390263 3 H s
48 -1.247155 2 C pz 78 -0.987154 4 S s
45 -0.936712 2 C s 58 -0.860169 2 C d -2
43 -0.771854 2 C py 44 -0.701868 2 C pz
60 0.670316 2 C d 0 53 0.663180 2 C d -2
Vector 98 Occ=0.000000D+00 E= 3.577140D+00
MO Center= 1.7D-01, -4.9D-01, 6.7D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.379725 2 C s 64 -0.965837 3 H s
59 0.886668 2 C d -1 54 -0.818177 2 C d -1
56 -0.686316 2 C d 1 6 -0.604499 1 Cl s
16 -0.543023 1 Cl px 61 0.526251 2 C d 1
44 0.499275 2 C pz 43 0.441777 2 C py
Vector 99 Occ=0.000000D+00 E= 3.629072D+00
MO Center= 5.7D-02, -4.2D-01, 6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.589452 1 Cl s 46 1.377510 2 C px
16 1.192824 1 Cl px 49 1.150632 2 C s
42 1.093412 2 C px 90 -0.933778 4 S pz
78 -0.909815 4 S s 22 -0.853092 1 Cl s
57 -0.772701 2 C d 2 58 0.751376 2 C d -2
Vector 100 Occ=0.000000D+00 E= 3.665817D+00
MO Center= 1.3D-01, -4.5D-01, 6.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.709132 4 S s 48 1.312223 2 C pz
94 -1.204267 4 S s 49 0.960570 2 C s
60 -0.913173 2 C d 0 46 -0.897095 2 C px
55 0.815090 2 C d 0 90 0.738382 4 S pz
53 0.667779 2 C d -2 45 -0.601282 2 C s
Vector 101 Occ=0.000000D+00 E= 3.884390D+00
MO Center= 6.7D-01, 4.2D-01, -1.6D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.143063 2 C s 112 0.970006 5 H px
22 -0.815244 1 Cl s 115 -0.625879 5 H px
113 0.598800 5 H py 114 0.471299 5 H pz
94 -0.455956 4 S s 45 0.406949 2 C s
116 -0.382682 5 H py 117 -0.306075 5 H pz
Vector 102 Occ=0.000000D+00 E= 3.930894D+00
MO Center= 6.5D-01, 3.6D-01, -1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.767892 4 S s 112 -0.763648 5 H px
114 0.654521 5 H pz 113 0.639904 5 H py
116 -0.529156 5 H py 115 0.523556 5 H px
78 -0.505752 4 S s 93 0.401037 4 S pz
52 0.347482 2 C pz 117 -0.344184 5 H pz
Vector 103 Occ=0.000000D+00 E= 4.040486D+00
MO Center= 6.6D-01, 3.1D-01, -7.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.628611 4 S s 113 -0.881630 5 H py
116 0.857612 5 H py 110 -0.778706 5 H s
45 -0.739079 2 C s 117 -0.633011 5 H pz
114 0.619503 5 H pz 22 0.582115 1 Cl s
48 0.536581 2 C pz 94 -0.522985 4 S s
Vector 104 Occ=0.000000D+00 E= 4.118674D+00
MO Center= 7.1D-01, 7.6D-02, 9.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.767006 2 C s 94 -1.031640 4 S s
68 0.833556 3 H py 67 -0.780019 3 H px
70 0.775866 3 H px 78 0.669236 4 S s
71 -0.649244 3 H py 47 0.582510 2 C py
46 -0.532769 2 C px 65 -0.454143 3 H s
Vector 105 Occ=0.000000D+00 E= 4.164637D+00
MO Center= 7.1D-01, 1.6D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.892585 2 C s 69 -0.818521 3 H pz
72 0.819363 3 H pz 94 -0.685607 4 S s
114 0.654879 5 H pz 110 -0.635055 5 H s
67 0.595357 3 H px 117 -0.584885 5 H pz
65 -0.555620 3 H s 78 0.553203 4 S s
Vector 106 Occ=0.000000D+00 E= 4.840838D+00
MO Center= 5.9D-01, -7.6D-02, 1.1D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.919883 2 C s 65 -1.437508 3 H s
45 1.156780 2 C s 94 -0.907580 4 S s
69 -0.763354 3 H pz 67 -0.709167 3 H px
68 -0.706406 3 H py 22 -0.495564 1 Cl s
56 0.488799 2 C d 1 54 -0.478042 2 C d -1
Vector 107 Occ=0.000000D+00 E= 7.976279D+00
MO Center= 9.5D-01, -6.7D-01, -7.7D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.013567 4 S s 75 -2.552558 4 S s
77 -1.864689 4 S s 49 -0.777921 2 C s
78 0.521359 4 S s 74 0.452960 4 S s
48 -0.447998 2 C pz 111 0.415183 5 H s
90 -0.400979 4 S pz 46 0.346320 2 C px
Vector 108 Occ=0.000000D+00 E= 9.785362D+00
MO Center= -1.4D+00, 2.6D-01, 7.3D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.189568 1 Cl s 3 -2.674332 1 Cl s
5 -2.071600 1 Cl s 22 -1.958201 1 Cl s
6 1.842331 1 Cl s 49 0.991762 2 C s
45 -0.819015 2 C s 50 -0.742248 2 C px
23 -0.696278 1 Cl px 94 0.563692 4 S s
Vector 109 Occ=0.000000D+00 E= 1.729377D+01
MO Center= 9.7D-01, -6.9D-01, -7.9D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.955335 4 S px 83 0.876084 4 S py
79 -0.838893 4 S px 80 -0.769193 4 S py
85 -0.668019 4 S px 86 -0.614563 4 S py
84 0.473575 4 S pz 88 0.434456 4 S px
81 -0.415935 4 S pz 89 0.411614 4 S py
Vector 110 Occ=0.000000D+00 E= 1.737013D+01
MO Center= 9.8D-01, -6.9D-01, -7.9D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.072862 4 S py 80 -0.936230 4 S py
82 -0.819180 4 S px 86 -0.789163 4 S py
79 0.715152 4 S px 89 0.657743 4 S py
85 0.596331 4 S px 88 -0.460739 4 S px
78 0.407457 4 S s 84 -0.330940 4 S pz
Vector 111 Occ=0.000000D+00 E= 1.754865D+01
MO Center= 9.7D-01, -6.9D-01, -7.8D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.283381 4 S pz 94 -1.192159 4 S s
90 1.166496 4 S pz 45 -1.136978 2 C s
81 -1.104701 4 S pz 87 -1.037588 4 S pz
49 1.004901 2 C s 78 0.882967 4 S s
82 -0.586979 4 S px 48 0.533722 2 C pz
Vector 112 Occ=0.000000D+00 E= 2.358506D+01
MO Center= 1.8D-01, -5.0D-01, 6.6D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.202050 2 C s 36 2.027325 2 C s
41 0.657435 2 C s 64 -0.592061 3 H s
49 0.546180 2 C s 94 -0.459685 4 S s
48 0.235497 2 C pz 46 0.225223 2 C px
42 0.194081 2 C px 52 -0.186368 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.587715D+01
MO Center= -1.4D+00, 2.6D-01, 7.3D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.123084 1 Cl py 8 3.094304 1 Cl py
14 -2.205755 1 Cl py 10 1.188776 1 Cl px
7 1.177749 1 Cl px 17 1.167377 1 Cl py
12 -0.842905 1 Cl pz 9 -0.835087 1 Cl pz
13 -0.839083 1 Cl px 15 0.594673 1 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.594277D+01
MO Center= -1.4D+00, 2.6D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.334555 1 Cl pz 9 3.305793 1 Cl pz
15 -2.366399 1 Cl pz 18 1.271931 1 Cl pz
11 0.680168 1 Cl py 8 0.674267 1 Cl py
21 -0.596329 1 Cl pz 10 0.578555 1 Cl px
7 0.573707 1 Cl px 14 -0.482157 1 Cl py
Vector 115 Occ=0.000000D+00 E= 2.695222D+01
MO Center= -1.4D+00, 2.4D-01, 7.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.273853 1 Cl px 10 3.270703 1 Cl px
13 -2.526837 1 Cl px 16 1.801492 1 Cl px
8 -1.326325 1 Cl py 11 -1.324950 1 Cl py
6 1.291060 1 Cl s 45 -1.183064 2 C s
14 1.024684 1 Cl py 22 -0.742090 1 Cl s
Vector 116 Occ=0.000000D+00 E= 1.884843D+02
MO Center= 9.7D-01, -6.9D-01, -7.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880795 4 S s 73 -1.538522 4 S s
75 -1.365377 4 S s 76 0.910066 4 S s
77 -0.404363 4 S s 49 -0.168219 2 C s
78 0.137091 4 S s 111 0.091718 5 H s
48 -0.082699 2 C pz 90 -0.067128 4 S pz
Vector 117 Occ=0.000000D+00 E= 2.150868D+02
MO Center= -1.4D+00, 2.6D-01, 7.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918649 1 Cl s 1 -1.542298 1 Cl s
3 -1.456496 1 Cl s 4 0.995689 1 Cl s
5 -0.469825 1 Cl s 22 -0.446843 1 Cl s
6 0.413574 1 Cl s 49 0.222271 2 C s
45 -0.180372 2 C s 50 -0.171617 2 C px
center of mass
--------------
x = -0.35525977 y = -0.43018555 z = 0.18325332
moments of inertia (a.u.)
------------------
229.552698553566 137.109834683637 208.793508141388
137.109834683637 528.738415678571 -75.693923270836
208.793508141388 -75.693923270836 416.683292429921
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 -0.044355 5.816393 5.816393 -11.677141
1 0 1 0 0.914735 9.036239 9.036239 -17.157744
1 0 0 1 0.009584 -3.195746 -3.195746 6.401077
2 2 0 0 -33.214132 -107.859260 -107.859260 182.504389
2 1 1 0 1.517466 31.305139 31.305139 -61.092812
2 1 0 1 2.780582 54.086498 54.086498 -105.392413
2 0 2 0 -32.083564 -34.600934 -34.600934 37.118305
2 0 1 1 0.944034 -16.216892 -16.216892 33.377819
2 0 0 2 -32.464553 -63.187503 -63.187503 93.910453
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.697667 0.487914 1.383246 0.021795 -0.003203 0.004615
2 C 0.323316 -0.956587 1.247544 -0.019843 -0.004800 -0.043219
3 H 1.495596 0.224971 2.500210 0.006520 -0.001070 -0.002465
4 S 1.842528 -1.296287 -1.496423 0.000089 0.012356 0.046324
5 H 1.267257 0.802852 -3.156802 -0.008562 -0.003283 -0.005254
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.78 |
----------------------------------------
| WALL | 0.00 | 4.78 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -897.30076055 -9.4D-03 0.04078 0.01528 0.18707 0.36404 296.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.77344 -0.02084
2 Stretch 2 3 1.10235 0.00158
3 Stretch 2 4 1.66945 -0.04078
4 Stretch 4 5 1.44865 0.00247
5 Bend 1 2 3 103.79508 -0.00202
6 Bend 1 2 4 121.04558 0.00706
7 Bend 2 4 5 110.10707 -0.00008
8 Bend 3 2 4 108.24658 -0.00814
9 Torsion 1 2 4 5 33.27049 -0.00941
10 Torsion 3 2 4 5 -86.16899 -0.00457
Restricting large step in mode 1 eval= 1.4D-03 step= 4.4D+00 new= 3.0D-01
Restricting large step in mode 3 eval= 3.0D-02 step= 5.2D-01 new= 3.0D-01
Restricting overall step due to large component. alpha= 0.90
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 296.7
Time prior to 1st pass: 296.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3042137233 -1.02D+03 3.22D-03 1.94D-02 297.5
d= 0,ls=0.0,diis 2 -897.3075385197 -3.32D-03 2.25D-03 5.39D-03 298.2
d= 0,ls=0.0,diis 3 -897.3066778583 8.61D-04 2.38D-03 1.12D-02 299.0
d= 0,ls=0.0,diis 4 -897.3081051012 -1.43D-03 1.04D-03 8.59D-04 299.8
d= 0,ls=0.0,diis 5 -897.3082532881 -1.48D-04 8.93D-05 2.63D-05 300.5
d= 0,ls=0.0,diis 6 -897.3082567928 -3.50D-06 3.28D-05 2.36D-06 301.3
d= 0,ls=0.0,diis 7 -897.3082571139 -3.21D-07 7.63D-06 1.83D-07 302.0
Total DFT energy = -897.308257113943
One electron energy = -1496.852361125747
Coulomb energy = 533.523255413686
Exchange-Corr. energy = -59.807041564309
Nuclear repulsion energy = 125.827890162427
Numeric. integr. density = 42.000003140806
Total iterative time = 5.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004965D+02
MO Center= -1.5D+00, 2.4D-01, 7.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653733 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785122D+01
MO Center= 9.5D-01, -7.3D-01, -8.6D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654016 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.718086D+00
MO Center= 1.8D-01, -4.9D-01, 6.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563396 2 C s 37 0.462623 2 C s
Vector 4 Occ=2.000000D+00 E=-8.988485D+00
MO Center= -1.5D+00, 2.4D-01, 7.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610345 1 Cl s 3 0.496158 1 Cl s
2 -0.326368 1 Cl s 1 -0.121768 1 Cl s
5 0.062505 1 Cl s 6 -0.030082 1 Cl s
22 0.030045 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.483576D+00
MO Center= 9.5D-01, -7.3D-01, -8.6D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593106 4 S s 75 0.515684 4 S s
74 -0.319544 4 S s 73 -0.119595 4 S s
77 0.057030 4 S s
Vector 6 Occ=2.000000D+00 E=-6.814164D+00
MO Center= -1.5D+00, 2.4D-01, 7.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.111107 1 Cl px 8 -0.522151 1 Cl py
10 0.299752 1 Cl px 11 -0.140862 1 Cl py
9 -0.100132 1 Cl pz 13 0.049317 1 Cl px
12 -0.027012 1 Cl pz
Vector 7 Occ=2.000000D+00 E=-6.804890D+00
MO Center= -1.5D+00, 2.4D-01, 7.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.226718 1 Cl pz 12 0.330851 1 Cl pz
8 -0.091996 1 Cl py 7 0.067319 1 Cl px
15 0.054047 1 Cl pz
Vector 8 Occ=2.000000D+00 E=-6.804501D+00
MO Center= -1.5D+00, 2.4D-01, 7.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.112051 1 Cl py 7 0.527494 1 Cl px
11 0.299921 1 Cl py 10 0.142268 1 Cl px
9 0.054441 1 Cl pz 14 0.048968 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.506983D+00
MO Center= 9.5D-01, -7.3D-01, -8.6D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.576319 4 S pz 83 -0.392569 4 S py
81 0.308006 4 S pz 80 -0.209733 4 S py
82 -0.114410 4 S px 79 -0.061158 4 S px
87 0.051138 4 S pz 86 -0.034265 4 S py
Vector 10 Occ=2.000000D+00 E=-5.501381D+00
MO Center= 9.6D-01, -7.3D-01, -8.6D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.506234 4 S py 82 -0.417993 4 S px
80 0.270601 4 S py 84 0.261607 4 S pz
79 -0.223457 4 S px 81 0.139902 4 S pz
86 0.043924 4 S py 85 -0.036478 4 S px
Vector 11 Occ=2.000000D+00 E=-5.495590D+00
MO Center= 9.5D-01, -7.3D-01, -8.6D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.558388 4 S px 84 0.314188 4 S pz
79 0.298570 4 S px 83 0.298651 4 S py
81 0.168020 4 S pz 80 0.159688 4 S py
85 0.047752 4 S px 87 0.027038 4 S pz
86 0.025511 4 S py
Vector 12 Occ=2.000000D+00 E=-5.793665D-01
MO Center= -9.4D-01, 5.0D-02, 6.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.521642 1 Cl s 6 0.494185 1 Cl s
4 -0.347529 1 Cl s 41 0.208734 2 C s
3 -0.188460 1 Cl s 77 0.142382 4 S s
22 -0.115776 1 Cl s 2 0.092964 1 Cl s
78 0.087900 4 S s 76 -0.081955 4 S s
Vector 13 Occ=2.000000D+00 E=-4.866764D-01
MO Center= 4.2D-01, -4.2D-01, -3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.535103 4 S s 78 0.330271 4 S s
76 -0.298388 4 S s 5 -0.262037 1 Cl s
6 -0.249398 1 Cl s 75 -0.176936 4 S s
41 0.172518 2 C s 4 0.170207 1 Cl s
45 0.097219 2 C s 3 0.092360 1 Cl s
Vector 14 Occ=2.000000D+00 E=-3.314264D-01
MO Center= 1.6D-01, -1.6D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.344944 2 C s 77 -0.295038 4 S s
45 0.242439 2 C s 6 -0.227306 1 Cl s
78 -0.227358 4 S s 5 -0.201818 1 Cl s
76 0.160087 4 S s 16 0.151750 1 Cl px
64 0.146663 3 H s 90 0.142801 4 S pz
Vector 15 Occ=2.000000D+00 E=-2.021372D-01
MO Center= 2.6D-01, -2.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.292866 4 S pz 16 -0.216700 1 Cl px
89 -0.179884 4 S py 109 -0.175512 5 H s
87 0.153221 4 S pz 7 0.140389 1 Cl px
44 -0.134381 2 C pz 108 -0.114951 5 H s
43 -0.111513 2 C py 84 -0.110198 4 S pz
Vector 16 Occ=2.000000D+00 E=-1.844682D-01
MO Center= -3.3D-01, -6.3D-02, 7.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.227173 1 Cl px 17 -0.216805 1 Cl py
42 -0.201253 2 C px 64 -0.170127 3 H s
7 -0.144834 1 Cl px 18 -0.141098 1 Cl pz
8 0.136366 1 Cl py 88 -0.135381 4 S px
38 -0.130976 2 C px 44 -0.123763 2 C pz
Vector 17 Occ=2.000000D+00 E=-1.306637D-01
MO Center= -9.3D-02, -3.3D-01, -4.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.272194 1 Cl pz 89 -0.255241 4 S py
17 -0.211060 1 Cl py 78 0.209659 4 S s
9 -0.169927 1 Cl pz 77 0.166870 4 S s
21 0.161464 1 Cl pz 88 0.160349 4 S px
86 -0.133377 4 S py 8 0.132340 1 Cl py
Vector 18 Occ=2.000000D+00 E=-9.694594D-02
MO Center= -8.2D-01, -3.5D-02, 3.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.376639 1 Cl py 16 0.295150 1 Cl px
20 0.243537 1 Cl py 8 -0.232386 1 Cl py
78 0.190318 4 S s 19 0.188845 1 Cl px
7 -0.185864 1 Cl px 89 -0.183794 4 S py
14 0.171950 1 Cl py 13 0.139327 1 Cl px
Vector 19 Occ=2.000000D+00 E=-7.183594D-02
MO Center= -7.2D-01, -3.5D-02, 4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.457531 1 Cl pz 21 0.317438 1 Cl pz
9 -0.282878 1 Cl pz 15 0.212270 1 Cl pz
88 -0.191497 4 S px 89 0.135988 4 S py
17 0.116555 1 Cl py 90 0.114673 4 S pz
78 -0.108282 4 S s 44 -0.107649 2 C pz
Vector 20 Occ=2.000000D+00 E=-3.077309D-02
MO Center= 7.2D-01, -5.9D-01, -5.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.404633 4 S px 91 0.248574 4 S px
90 0.239257 4 S pz 89 0.226303 4 S py
85 0.195588 4 S px 93 0.149059 4 S pz
92 0.139719 4 S py 82 -0.136830 4 S px
17 -0.120294 1 Cl py 87 0.116043 4 S pz
Vector 21 Occ=2.000000D+00 E= 4.315502D-02
MO Center= 1.5D-01, -4.8D-01, 2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.329753 2 C py 111 -0.330306 5 H s
47 0.309566 2 C py 45 -0.288798 2 C s
43 0.280693 2 C py 49 0.278351 2 C s
94 0.248068 4 S s 110 -0.231160 5 H s
22 -0.210211 1 Cl s 78 0.193108 4 S s
Vector 22 Occ=0.000000D+00 E= 1.138719D-01
MO Center= 1.0D+00, 7.5D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.846172 4 S s 111 -2.659838 5 H s
66 -1.423157 3 H s 96 0.974100 4 S py
52 0.696589 2 C pz 95 -0.617569 4 S px
45 0.211135 2 C s 50 0.206832 2 C px
77 0.177921 4 S s 91 0.161443 4 S px
Vector 23 Occ=0.000000D+00 E= 1.303087D-01
MO Center= 1.2D+00, 3.6D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.024569 2 C s 66 -3.380962 3 H s
94 -3.147816 4 S s 111 1.505849 5 H s
51 1.032399 2 C py 22 -0.962912 1 Cl s
96 -0.797640 4 S py 97 -0.662866 4 S pz
50 0.604467 2 C px 95 0.453964 4 S px
Vector 24 Occ=0.000000D+00 E= 1.389940D-01
MO Center= -1.6D+00, 4.5D-01, 6.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.350919 2 C s 22 -2.999712 1 Cl s
23 -1.703734 1 Cl px 50 -1.648251 2 C px
24 0.845367 1 Cl py 66 0.738648 3 H s
95 0.474489 4 S px 111 -0.399079 5 H s
51 0.384487 2 C py 52 -0.347404 2 C pz
Vector 25 Occ=0.000000D+00 E= 1.539316D-01
MO Center= 8.4D-01, -1.8D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.127637 1 Cl s 66 1.994244 3 H s
97 -1.979515 4 S pz 94 -1.747511 4 S s
95 1.502399 4 S px 111 -1.328831 5 H s
52 -1.231878 2 C pz 23 1.194564 1 Cl px
51 -1.140814 2 C py 50 0.874314 2 C px
Vector 26 Occ=0.000000D+00 E= 1.690906D-01
MO Center= 4.7D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.425094 4 S s 49 -1.823610 2 C s
52 1.747291 2 C pz 96 -1.581027 4 S py
66 -1.171676 3 H s 92 0.903474 4 S py
95 -0.887798 4 S px 51 0.801708 2 C py
97 0.763086 4 S pz 23 -0.382541 1 Cl px
Vector 27 Occ=0.000000D+00 E= 1.837233D-01
MO Center= 1.4D+00, -9.2D-01, -7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.638475 4 S s 97 3.447714 4 S pz
66 -2.309079 3 H s 49 -1.724320 2 C s
52 1.511856 2 C pz 50 -1.461389 2 C px
111 1.416740 5 H s 22 -1.308943 1 Cl s
51 0.945509 2 C py 95 0.877311 4 S px
Vector 28 Occ=0.000000D+00 E= 2.038378D-01
MO Center= -3.7D-01, -5.9D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.459202 2 C s 94 -3.744134 4 S s
52 -1.684638 2 C pz 96 -1.517364 4 S py
22 -1.507192 1 Cl s 24 1.282292 1 Cl py
97 -0.809643 4 S pz 110 0.769017 5 H s
51 0.665869 2 C py 66 0.668174 3 H s
Vector 29 Occ=0.000000D+00 E= 2.083295D-01
MO Center= -1.0D+00, 1.7D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.034163 2 C s 111 -1.601050 5 H s
25 1.202333 1 Cl pz 94 1.119545 4 S s
110 1.014067 5 H s 66 -0.908375 3 H s
96 0.810573 4 S py 23 -0.763903 1 Cl px
78 -0.695773 4 S s 92 -0.638691 4 S py
Vector 30 Occ=0.000000D+00 E= 2.149855D-01
MO Center= -7.1D-01, -2.7D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.575936 5 H s 94 -2.336647 4 S s
97 1.941843 4 S pz 96 -1.435257 4 S py
25 1.214405 1 Cl pz 23 0.962119 1 Cl px
93 -0.798256 4 S pz 66 -0.655125 3 H s
49 -0.561448 2 C s 19 -0.532533 1 Cl px
Vector 31 Occ=0.000000D+00 E= 2.227666D-01
MO Center= -1.2D-01, 1.9D-02, -9.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.024640 3 H s 52 -1.830104 2 C pz
94 -1.223155 4 S s 24 -1.152335 1 Cl py
45 0.922780 2 C s 22 -0.905757 1 Cl s
78 -0.876727 4 S s 95 -0.878441 4 S px
91 0.816633 4 S px 110 0.702225 5 H s
Vector 32 Occ=0.000000D+00 E= 2.262372D-01
MO Center= 8.3D-01, -6.9D-01, 6.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.146292 2 C s 22 4.952584 1 Cl s
50 3.200890 2 C px 51 -1.989350 2 C py
95 -0.962604 4 S px 23 0.824171 1 Cl px
110 0.783285 5 H s 52 0.747110 2 C pz
96 0.702973 4 S py 45 0.657456 2 C s
Vector 33 Occ=0.000000D+00 E= 2.404083D-01
MO Center= -1.5D-01, -1.2D-02, -7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 15.481522 4 S s 49 -12.337783 2 C s
52 4.534609 2 C pz 111 -4.422050 5 H s
96 3.428034 4 S py 50 -1.897185 2 C px
22 1.824131 1 Cl s 95 -1.800933 4 S px
23 1.637024 1 Cl px 97 1.460212 4 S pz
Vector 34 Occ=0.000000D+00 E= 2.473125D-01
MO Center= 1.0D-01, -3.8D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.010823 2 C s 22 -4.305360 1 Cl s
94 -3.876060 4 S s 51 2.792003 2 C py
50 -1.777094 2 C px 110 1.572804 5 H s
96 -1.544958 4 S py 52 1.471683 2 C pz
95 1.457969 4 S px 25 -1.320153 1 Cl pz
Vector 35 Occ=0.000000D+00 E= 2.558260D-01
MO Center= -1.7D-01, -7.7D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.669432 4 S s 49 -5.009026 2 C s
66 -3.442878 3 H s 52 2.708363 2 C pz
22 2.509855 1 Cl s 50 2.218496 2 C px
95 -1.561379 4 S px 51 1.444950 2 C py
93 1.040297 4 S pz 24 -0.766593 1 Cl py
Vector 36 Occ=0.000000D+00 E= 2.739158D-01
MO Center= 7.6D-01, -7.1D-02, 5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.487595 2 C s 66 -5.749143 3 H s
51 3.293263 2 C py 52 1.981733 2 C pz
97 1.859705 4 S pz 93 -1.815916 4 S pz
111 1.556928 5 H s 50 1.472951 2 C px
96 -1.220027 4 S py 78 -1.039708 4 S s
Vector 37 Occ=0.000000D+00 E= 2.811683D-01
MO Center= 5.8D-01, -9.6D-01, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 19.251519 2 C s 94 -10.833755 4 S s
22 -5.279826 1 Cl s 97 -4.077393 4 S pz
52 -3.713326 2 C pz 23 -1.616742 1 Cl px
95 1.467884 4 S px 45 -1.171263 2 C s
24 1.103307 1 Cl py 66 -1.038844 3 H s
Vector 38 Occ=0.000000D+00 E= 3.094933D-01
MO Center= -6.9D-01, -1.4D-01, 6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 13.686371 1 Cl s 94 -10.138571 4 S s
50 6.036642 2 C px 49 -4.839226 2 C s
23 4.233701 1 Cl px 52 -4.240532 2 C pz
51 -3.740928 2 C py 97 -3.315351 4 S pz
66 2.380972 3 H s 24 -1.810577 1 Cl py
Vector 39 Occ=0.000000D+00 E= 3.325184D-01
MO Center= 6.7D-01, 1.5D-01, 7.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.476946 2 C s 94 -5.541478 4 S s
65 -4.768777 3 H s 22 -3.649379 1 Cl s
51 2.294713 2 C py 97 -1.715462 4 S pz
45 1.645771 2 C s 52 -1.262954 2 C pz
66 -1.174395 3 H s 23 -1.042470 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.522569D-01
MO Center= 1.1D+00, -1.1D+00, -1.0D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.267725 4 S py 49 1.812417 2 C s
22 -1.674492 1 Cl s 96 -1.577220 4 S py
91 -1.569138 4 S px 93 1.356514 4 S pz
51 1.029540 2 C py 52 0.986379 2 C pz
65 -0.939163 3 H s 78 0.936521 4 S s
Vector 41 Occ=0.000000D+00 E= 4.605703D-01
MO Center= 8.0D-01, -8.7D-01, -5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.277200 4 S s 93 2.541130 4 S pz
49 -2.342179 2 C s 96 1.959966 4 S py
111 -1.630432 5 H s 92 -1.600723 4 S py
52 1.461270 2 C pz 97 -1.349671 4 S pz
50 -0.773006 2 C px 95 -0.723740 4 S px
Vector 42 Occ=0.000000D+00 E= 4.694322D-01
MO Center= 9.2D-01, -7.4D-01, -9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.339002 4 S px 94 -2.028765 4 S s
95 -1.524308 4 S px 92 1.366615 4 S py
22 1.160334 1 Cl s 50 1.150039 2 C px
96 -1.037923 4 S py 97 -0.877986 4 S pz
88 -0.808123 4 S px 66 0.803017 3 H s
Vector 43 Occ=0.000000D+00 E= 4.815558D-01
MO Center= -1.1D-01, 1.3D-01, -4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.543894 4 S s 49 -2.628998 2 C s
110 -2.186966 5 H s 22 1.460748 1 Cl s
66 -1.299091 3 H s 23 1.163805 1 Cl px
52 1.130297 2 C pz 19 -1.063729 1 Cl px
96 0.810670 4 S py 109 0.707412 5 H s
Vector 44 Occ=0.000000D+00 E= 5.138534D-01
MO Center= 7.2D-01, -5.4D-01, -5.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.580151 1 Cl s 49 -2.388320 2 C s
50 1.630088 2 C px 94 0.916768 4 S s
65 -0.705080 3 H s 111 -0.605070 5 H s
91 -0.565856 4 S px 96 0.538687 4 S py
52 0.522936 2 C pz 92 -0.472218 4 S py
Vector 45 Occ=0.000000D+00 E= 5.281504D-01
MO Center= -2.8D-01, 1.1D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.424940 2 C s 110 -2.218009 5 H s
22 -2.086081 1 Cl s 93 -1.672490 4 S pz
66 -1.459299 3 H s 23 -1.309628 1 Cl px
19 1.222523 1 Cl px 65 -1.211624 3 H s
94 -1.120400 4 S s 111 0.936804 5 H s
Vector 46 Occ=0.000000D+00 E= 5.454834D-01
MO Center= -1.1D-01, -2.4D-01, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.322836 5 H s 93 1.729788 4 S pz
111 -1.117722 5 H s 92 -1.068547 4 S py
50 -0.940080 2 C px 97 -0.922623 4 S pz
19 -0.867740 1 Cl px 22 -0.817653 1 Cl s
109 -0.650027 5 H s 66 0.571797 3 H s
Vector 47 Occ=0.000000D+00 E= 5.664419D-01
MO Center= -5.2D-01, 2.9D-02, 4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.662743 2 C s 22 -2.407162 1 Cl s
51 1.936972 2 C py 94 -1.919138 4 S s
65 -1.904444 3 H s 45 1.629361 2 C s
93 -1.614555 4 S pz 66 -1.572410 3 H s
21 1.063004 1 Cl pz 48 -1.060667 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.738115D-01
MO Center= -6.8D-01, -1.6D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.814045 1 Cl px 49 1.510076 2 C s
45 -1.331793 2 C s 110 1.105067 5 H s
51 0.957218 2 C py 52 0.918786 2 C pz
23 -0.907131 1 Cl px 65 -0.878376 3 H s
66 -0.818766 3 H s 93 0.754611 4 S pz
Vector 49 Occ=0.000000D+00 E= 5.913261D-01
MO Center= -5.6D-01, 9.0D-02, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.051588 2 C s 94 -3.964735 4 S s
22 -2.981825 1 Cl s 65 -2.449970 3 H s
51 2.116784 2 C py 66 -1.741671 3 H s
21 -1.002664 1 Cl pz 111 0.990855 5 H s
96 -0.919519 4 S py 25 0.878002 1 Cl pz
Vector 50 Occ=0.000000D+00 E= 6.050081D-01
MO Center= -1.3D+00, 2.5D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.241896 2 C s 20 1.464011 1 Cl py
94 -1.168232 4 S s 22 -1.131783 1 Cl s
24 -0.850898 1 Cl py 17 -0.638495 1 Cl py
23 -0.605012 1 Cl px 32 0.580293 1 Cl d -1
51 0.546040 2 C py 110 0.459313 5 H s
Vector 51 Occ=0.000000D+00 E= 6.099569D-01
MO Center= -1.1D+00, 1.7D-01, 7.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.209786 4 S s 49 2.952637 2 C s
52 -1.275494 2 C pz 97 -1.025174 4 S pz
20 -0.979886 1 Cl py 45 -0.959808 2 C s
21 0.837670 1 Cl pz 24 0.668416 1 Cl py
66 0.642554 3 H s 78 0.561259 4 S s
Vector 52 Occ=0.000000D+00 E= 6.137722D-01
MO Center= -1.1D+00, -2.7D-03, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.288196 3 H s 110 1.147511 5 H s
20 1.045605 1 Cl py 94 -1.004674 4 S s
21 0.970815 1 Cl pz 111 -0.934227 5 H s
97 -0.893776 4 S pz 52 -0.882616 2 C pz
93 0.781097 4 S pz 92 -0.677682 4 S py
Vector 53 Occ=0.000000D+00 E= 6.426396D-01
MO Center= -5.0D-01, -2.1D-01, 3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.216614 1 Cl s 94 -2.036924 4 S s
46 1.944296 2 C px 93 -1.600731 4 S pz
111 1.399193 5 H s 19 1.207588 1 Cl px
49 -1.155467 2 C s 21 -1.066056 1 Cl pz
48 -0.889769 2 C pz 97 0.858940 4 S pz
Vector 54 Occ=0.000000D+00 E= 7.019681D-01
MO Center= 3.4D-01, -3.2D-01, -3.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.958737 4 S s 49 -1.663446 2 C s
78 -1.600560 4 S s 111 -1.108161 5 H s
46 0.958091 2 C px 45 -0.908546 2 C s
77 0.904994 4 S s 47 -0.866636 2 C py
110 0.756149 5 H s 20 -0.543939 1 Cl py
Vector 55 Occ=0.000000D+00 E= 7.041505D-01
MO Center= 5.7D-01, -3.1D-02, 4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.734404 2 C s 65 -3.498490 3 H s
45 2.237908 2 C s 22 -2.109833 1 Cl s
78 -1.974799 4 S s 111 -1.215731 5 H s
110 1.056607 5 H s 47 1.007400 2 C py
51 0.959944 2 C py 46 0.762830 2 C px
Vector 56 Occ=0.000000D+00 E= 7.250711D-01
MO Center= 5.3D-01, -2.1D-01, 9.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.299523 4 S s 49 -3.863239 2 C s
65 3.516586 3 H s 48 -2.591508 2 C pz
52 1.980764 2 C pz 66 -1.835275 3 H s
46 -1.613100 2 C px 45 -1.598417 2 C s
97 1.295460 4 S pz 47 -1.244255 2 C py
Vector 57 Occ=0.000000D+00 E= 7.714052D-01
MO Center= -3.9D-01, -1.0D-01, 3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.934872 1 Cl s 48 -1.820429 2 C pz
78 -1.634523 4 S s 46 1.464611 2 C px
93 -0.941155 4 S pz 21 0.933596 1 Cl pz
66 -0.909780 3 H s 47 -0.904062 2 C py
45 -0.794911 2 C s 19 0.790838 1 Cl px
Vector 58 Occ=0.000000D+00 E= 8.294904D-01
MO Center= 5.3D-01, -8.5D-01, 1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.486321 2 C s 45 -1.920222 2 C s
78 -1.770752 4 S s 97 -1.723291 4 S pz
111 -1.339835 5 H s 96 1.276084 4 S py
92 -1.202587 4 S py 66 -1.086216 3 H s
93 1.001744 4 S pz 47 0.965675 2 C py
Vector 59 Occ=0.000000D+00 E= 8.593730D-01
MO Center= -2.8D-01, -1.1D-01, 5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.839628 1 Cl s 94 -3.264565 4 S s
78 2.634062 4 S s 50 2.019168 2 C px
46 -1.569450 2 C px 45 -1.459850 2 C s
49 -1.369049 2 C s 97 -1.195481 4 S pz
6 -1.189438 1 Cl s 48 1.158498 2 C pz
Vector 60 Occ=0.000000D+00 E= 8.624800D-01
MO Center= 1.3D-01, -4.7D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.124443 4 S s 47 2.099013 2 C py
49 1.784635 2 C s 22 -1.695872 1 Cl s
64 -1.550688 3 H s 78 1.319251 4 S s
66 1.299122 3 H s 50 -1.058094 2 C px
51 -0.882948 2 C py 48 0.839058 2 C pz
Vector 61 Occ=0.000000D+00 E= 9.102491D-01
MO Center= 4.3D-01, 2.7D-02, -8.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.896092 2 C s 94 -1.523868 4 S s
45 -1.384400 2 C s 22 -1.368146 1 Cl s
64 1.162885 3 H s 48 -1.067070 2 C pz
47 -1.019797 2 C py 65 0.627607 3 H s
41 0.600249 2 C s 46 -0.576439 2 C px
Vector 62 Occ=0.000000D+00 E= 9.505276D-01
MO Center= 7.2D-01, 7.1D-02, -1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.125888 2 C s 94 -2.707992 4 S s
78 1.398487 4 S s 45 -1.267970 2 C s
22 -1.158655 1 Cl s 115 -1.018641 5 H px
52 -0.848610 2 C pz 97 -0.710330 4 S pz
77 -0.615048 4 S s 93 0.465873 4 S pz
Vector 63 Occ=0.000000D+00 E= 9.664062D-01
MO Center= 7.0D-01, -5.3D-01, -5.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.431215 2 C s 94 -2.421342 4 S s
78 -2.127504 4 S s 52 -1.211205 2 C pz
77 1.204910 4 S s 50 0.960214 2 C px
45 -0.907830 2 C s 97 -0.821671 4 S pz
41 0.771472 2 C s 110 0.768512 5 H s
Vector 64 Occ=0.000000D+00 E= 9.791032D-01
MO Center= 2.4D-01, -1.9D-01, 1.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.676000 2 C s 78 2.423461 4 S s
45 -2.009009 2 C s 94 -1.563887 4 S s
46 -1.213409 2 C px 77 -1.173349 4 S s
22 -0.922045 1 Cl s 64 0.915101 3 H s
93 0.844876 4 S pz 96 -0.842450 4 S py
Vector 65 Occ=0.000000D+00 E= 1.046383D+00
MO Center= 5.2D-01, -2.8D-01, 1.3D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.149641 2 C s 49 -3.101344 2 C s
78 -1.580319 4 S s 94 1.253858 4 S s
64 -1.028139 3 H s 92 -1.027491 4 S py
47 0.984106 2 C py 66 0.859941 3 H s
46 -0.855568 2 C px 70 0.786499 3 H px
Vector 66 Occ=0.000000D+00 E= 1.081669D+00
MO Center= 6.8D-02, -3.7D-01, 1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.932822 2 C s 78 -3.616652 4 S s
94 3.460711 4 S s 22 -2.250435 1 Cl s
48 -1.779800 2 C pz 64 -1.504701 3 H s
41 -1.334376 2 C s 97 1.287784 4 S pz
50 -1.068398 2 C px 52 1.052506 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.187666D+00
MO Center= 1.6D-01, -1.9D-01, 6.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.671581 2 C pz 64 -1.565424 3 H s
6 1.073999 1 Cl s 22 -0.977494 1 Cl s
59 0.966025 2 C d -1 49 -0.858895 2 C s
66 0.834694 3 H s 50 -0.765237 2 C px
46 0.759429 2 C px 65 0.746236 3 H s
Vector 68 Occ=0.000000D+00 E= 1.238597D+00
MO Center= -5.0D-01, -6.0D-02, 6.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.694878 1 Cl s 49 -3.174940 2 C s
6 -2.356023 1 Cl s 45 2.066169 2 C s
5 1.961358 1 Cl s 64 -1.827193 3 H s
23 1.504017 1 Cl px 47 0.998620 2 C py
51 -0.981574 2 C py 19 -0.953144 1 Cl px
Vector 69 Occ=0.000000D+00 E= 1.310025D+00
MO Center= -5.1D-02, -1.8D-01, 6.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.428436 2 C s 22 -2.685539 1 Cl s
6 2.056352 1 Cl s 5 -1.183276 1 Cl s
45 -1.167845 2 C s 46 1.132258 2 C px
23 -1.013220 1 Cl px 71 -0.890950 3 H py
61 0.853941 2 C d 1 65 -0.826560 3 H s
Vector 70 Occ=0.000000D+00 E= 1.374768D+00
MO Center= 5.6D-01, -3.0D-02, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.453225 4 S s 45 -2.788266 2 C s
94 -1.537121 4 S s 116 1.349072 5 H py
110 -1.318772 5 H s 48 1.304615 2 C pz
89 1.187817 4 S py 109 -1.065561 5 H s
65 1.040923 3 H s 62 -0.966001 2 C d 2
Vector 71 Occ=0.000000D+00 E= 1.398747D+00
MO Center= 1.6D-01, -4.8D-01, 7.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.720898 2 C s 78 -3.651533 4 S s
48 -2.669944 2 C pz 90 -2.160188 4 S pz
46 1.900386 2 C px 60 1.814948 2 C d 0
94 1.733953 4 S s 93 -1.363262 4 S pz
61 1.317313 2 C d 1 49 -1.162424 2 C s
Vector 72 Occ=0.000000D+00 E= 1.408213D+00
MO Center= 4.9D-01, 3.5D-03, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.670969 2 C s 110 -1.979001 5 H s
90 -1.444059 4 S pz 116 1.436028 5 H py
49 1.413613 2 C s 6 -1.391229 1 Cl s
93 -1.221343 4 S pz 117 -1.131405 5 H pz
109 -1.115490 5 H s 104 -1.067808 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.449561D+00
MO Center= -1.9D-01, -1.9D-01, 7.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.551878 1 Cl s 45 -3.771531 2 C s
46 3.005247 2 C px 19 1.824147 1 Cl px
22 -1.618748 1 Cl s 47 -1.623252 2 C py
5 -1.436170 1 Cl s 58 1.342406 2 C d -2
48 -1.216933 2 C pz 50 -1.208158 2 C px
Vector 74 Occ=0.000000D+00 E= 1.598299D+00
MO Center= 6.6D-01, -1.1D-02, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.180974 3 H s 65 3.270669 3 H s
45 -2.836021 2 C s 49 -2.680452 2 C s
48 -2.287435 2 C pz 94 1.872568 4 S s
72 -1.801011 3 H pz 46 -1.749403 2 C px
71 -1.677028 3 H py 41 -1.645286 2 C s
Vector 75 Occ=0.000000D+00 E= 1.845695D+00
MO Center= 9.0D-01, -7.4D-01, -8.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.716000 4 S px 85 -1.430803 4 S px
89 1.103654 4 S py 91 -1.064747 4 S px
86 -0.890032 4 S py 90 0.711092 4 S pz
66 -0.661448 3 H s 92 -0.645238 4 S py
49 0.640308 2 C s 87 -0.626864 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.918790D+00
MO Center= 9.6D-01, -8.1D-01, -7.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.559541 4 S py 78 2.094548 4 S s
86 -1.610534 4 S py 88 -1.386863 4 S px
94 -1.284318 4 S s 48 1.198312 2 C pz
109 -1.049194 5 H s 92 -0.941248 4 S py
85 0.917315 4 S px 49 0.911997 2 C s
Vector 77 Occ=0.000000D+00 E= 2.058006D+00
MO Center= 9.3D-01, -7.6D-01, -8.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.334673 4 S pz 94 -3.187534 4 S s
45 -2.411719 2 C s 49 2.207550 2 C s
78 1.980526 4 S s 87 -1.720318 4 S pz
48 1.556875 2 C pz 52 -1.228350 2 C pz
88 -1.144589 4 S px 46 -0.932888 2 C px
Vector 78 Occ=0.000000D+00 E= 2.311761D+00
MO Center= 5.7D-01, -5.7D-01, -5.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.769311 4 S d 2 49 -0.719767 2 C s
22 0.686393 1 Cl s 98 -0.627815 4 S d -2
18 -0.619693 1 Cl pz 15 0.613847 1 Cl pz
107 -0.593677 4 S d 2 103 0.453515 4 S d -2
21 0.355208 1 Cl pz 14 0.315591 1 Cl py
Vector 79 Occ=0.000000D+00 E= 2.342955D+00
MO Center= 1.3D-01, -3.8D-01, -2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.493142 4 S s 17 -0.890828 1 Cl py
14 0.848027 1 Cl py 48 0.823543 2 C pz
49 -0.660125 2 C s 18 0.628672 1 Cl pz
64 -0.615180 3 H s 15 -0.607601 1 Cl pz
89 0.558868 4 S py 20 0.549407 1 Cl py
Vector 80 Occ=0.000000D+00 E= 2.362843D+00
MO Center= 5.2D-01, -6.0D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.812363 1 Cl pz 78 0.768105 4 S s
15 0.749534 1 Cl pz 109 -0.621018 5 H s
100 -0.615939 4 S d 0 105 0.530764 4 S d 0
49 -0.525417 2 C s 98 0.522734 4 S d -2
101 0.514006 4 S d 1 21 0.489139 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.401308D+00
MO Center= -5.8D-01, -1.1D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.410094 1 Cl py 14 -1.276282 1 Cl py
94 0.820098 4 S s 20 -0.794119 1 Cl py
49 -0.679141 2 C s 18 0.650119 1 Cl pz
45 -0.605265 2 C s 15 -0.590576 1 Cl pz
8 0.497773 1 Cl py 16 0.467476 1 Cl px
Vector 82 Occ=0.000000D+00 E= 2.411301D+00
MO Center= -1.5D-01, -2.8D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.123741 1 Cl py 14 -1.013631 1 Cl py
18 -0.879022 1 Cl pz 104 -0.814654 4 S d -1
15 0.795705 1 Cl pz 109 -0.766174 5 H s
20 -0.693152 1 Cl py 99 0.694384 4 S d -1
21 0.531287 1 Cl pz 78 0.521172 4 S s
Vector 83 Occ=0.000000D+00 E= 2.448045D+00
MO Center= -5.9D-01, -8.5D-02, 6.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.214745 1 Cl pz 16 1.134320 1 Cl px
15 -1.073474 1 Cl pz 13 -0.912768 1 Cl px
49 -0.877053 2 C s 109 -0.764937 5 H s
21 -0.724725 1 Cl pz 94 0.638660 4 S s
104 -0.598342 4 S d -1 19 -0.511372 1 Cl px
Vector 84 Occ=0.000000D+00 E= 2.482053D+00
MO Center= -1.3D+00, 1.6D-01, 7.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.900959 1 Cl d -1 49 -0.886309 2 C s
32 -0.594231 1 Cl d -1 65 0.569405 3 H s
64 -0.526496 3 H s 66 0.449652 3 H s
28 -0.387636 1 Cl d 0 29 -0.363185 1 Cl d 1
51 -0.348738 2 C py 22 0.322753 1 Cl s
Vector 85 Occ=0.000000D+00 E= 2.489203D+00
MO Center= -1.3D+00, 2.1D-01, 6.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.122139 2 C s 94 -1.659745 4 S s
28 -0.869163 1 Cl d 0 22 -0.804240 1 Cl s
16 0.711052 1 Cl px 13 -0.551965 1 Cl px
33 0.554112 1 Cl d 0 52 -0.485491 2 C pz
109 -0.413368 5 H s 46 0.378015 2 C px
Vector 86 Occ=0.000000D+00 E= 2.521515D+00
MO Center= -3.0D-01, -2.2D-01, 7.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.409416 2 C px 16 1.306267 1 Cl px
22 -1.112147 1 Cl s 45 1.089118 2 C s
90 -1.036089 4 S pz 13 -1.021448 1 Cl px
105 -0.863811 4 S d 0 50 -0.855799 2 C px
6 0.763177 1 Cl s 18 -0.679250 1 Cl pz
Vector 87 Occ=0.000000D+00 E= 2.572306D+00
MO Center= -3.4D-01, -9.8D-02, 6.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.806276 4 S pz 45 -1.627264 2 C s
109 1.550978 5 H s 22 -0.822205 1 Cl s
105 0.785150 4 S d 0 106 0.762742 4 S d 1
78 0.732505 4 S s 89 -0.732051 4 S py
16 0.682168 1 Cl px 87 -0.635018 4 S pz
Vector 88 Occ=0.000000D+00 E= 2.613755D+00
MO Center= -1.3D+00, 1.6D-01, 7.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.583088 2 C s 30 0.736388 1 Cl d 2
26 0.708098 1 Cl d -2 35 -0.630743 1 Cl d 2
94 -0.633215 4 S s 31 -0.616228 1 Cl d -2
47 0.618385 2 C py 22 -0.539165 1 Cl s
78 -0.473202 4 S s 89 -0.351932 4 S py
Vector 89 Occ=0.000000D+00 E= 2.656088D+00
MO Center= -8.8D-01, -2.5D-02, 4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.473720 2 C pz 90 1.286855 4 S pz
78 1.187058 4 S s 45 -0.883064 2 C s
109 0.826528 5 H s 29 -0.771130 1 Cl d 1
94 -0.718798 4 S s 34 0.712766 1 Cl d 1
88 -0.672526 4 S px 93 0.600558 4 S pz
Vector 90 Occ=0.000000D+00 E= 2.754464D+00
MO Center= 6.6D-01, 1.6D-01, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.878207 5 H s 78 -2.119864 4 S s
94 1.689042 4 S s 108 -1.492251 5 H s
45 1.335761 2 C s 110 -1.331117 5 H s
48 -0.921614 2 C pz 89 -0.889308 4 S py
49 -0.857227 2 C s 96 0.651667 4 S py
Vector 91 Occ=0.000000D+00 E= 2.780029D+00
MO Center= -6.1D-01, -5.4D-02, 6.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.771209 2 C s 6 1.704840 1 Cl s
46 1.339211 2 C px 49 -0.988940 2 C s
16 0.983624 1 Cl px 64 -0.936926 3 H s
109 0.913953 5 H s 90 0.846689 4 S pz
19 0.708159 1 Cl px 31 -0.657504 1 Cl d -2
Vector 92 Occ=0.000000D+00 E= 2.847722D+00
MO Center= 5.4D-01, -8.7D-03, 9.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.141721 3 H s 45 -3.511925 2 C s
49 3.143885 2 C s 47 -1.555963 2 C py
63 -1.481519 3 H s 66 -1.142320 3 H s
51 1.134502 2 C py 22 -0.896940 1 Cl s
72 -0.849678 3 H pz 6 0.823679 1 Cl s
Vector 93 Occ=0.000000D+00 E= 3.022601D+00
MO Center= 1.6D-01, -4.2D-01, 5.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.023965 2 C s 49 -2.808507 2 C s
78 -2.285021 4 S s 64 -2.102556 3 H s
94 1.817050 4 S s 90 -1.545911 4 S pz
6 -1.463499 1 Cl s 43 1.427612 2 C py
16 -1.041063 1 Cl px 39 -0.862048 2 C py
Vector 94 Occ=0.000000D+00 E= 3.301819D+00
MO Center= 1.1D-01, -3.6D-01, 6.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.878432 1 Cl s 42 1.550275 2 C px
16 1.471022 1 Cl px 46 1.113821 2 C px
90 -1.022327 4 S pz 38 -0.924816 2 C px
78 -0.809395 4 S s 44 -0.783503 2 C pz
13 -0.728184 1 Cl px 60 0.713388 2 C d 0
Vector 95 Occ=0.000000D+00 E= 3.326077D+00
MO Center= 2.7D-01, -3.7D-01, 7.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.669345 3 H s 45 -1.764450 2 C s
44 -0.960962 2 C pz 61 0.750782 2 C d 1
59 -0.690929 2 C d -1 43 -0.681899 2 C py
49 0.586536 2 C s 47 -0.554034 2 C py
6 0.459295 1 Cl s 58 -0.457275 2 C d -2
Vector 96 Occ=0.000000D+00 E= 3.441711D+00
MO Center= 2.3D-01, -4.0D-01, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.526568 3 H s 44 -1.949915 2 C pz
42 -1.489767 2 C px 43 -1.265881 2 C py
45 -1.042570 2 C s 71 -0.995915 3 H py
72 -0.973063 3 H pz 40 0.945168 2 C pz
6 -0.925837 1 Cl s 65 0.881418 3 H s
Vector 97 Occ=0.000000D+00 E= 3.481799D+00
MO Center= 2.2D-01, -4.0D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.152107 2 C s 64 1.983948 3 H s
45 -1.026292 2 C s 48 -1.026182 2 C pz
58 -0.724472 2 C d -2 53 0.699817 2 C d -2
78 -0.622350 4 S s 55 -0.603370 2 C d 0
60 0.596736 2 C d 0 22 -0.585823 1 Cl s
Vector 98 Occ=0.000000D+00 E= 3.582102D+00
MO Center= 1.4D-01, -4.4D-01, 7.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.090914 1 Cl s 16 0.897041 1 Cl px
42 0.733742 2 C px 59 -0.731666 2 C d -1
45 -0.704163 2 C s 54 0.698313 2 C d -1
58 0.697041 2 C d -2 90 -0.566176 4 S pz
57 -0.535904 2 C d 2 48 -0.510374 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.607276D+00
MO Center= 1.3D-01, -4.4D-01, 7.2D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.237356 2 C s 46 0.876002 2 C px
56 -0.840270 2 C d 1 61 0.820267 2 C d 1
6 0.814535 1 Cl s 78 -0.713236 4 S s
16 0.630563 1 Cl px 22 -0.612717 1 Cl s
57 -0.603654 2 C d 2 42 0.550566 2 C px
Vector 100 Occ=0.000000D+00 E= 3.668219D+00
MO Center= 1.5D-01, -4.4D-01, 6.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.485122 4 S s 48 1.185510 2 C pz
60 -0.941442 2 C d 0 94 -0.942041 4 S s
55 0.888248 2 C d 0 46 -0.767083 2 C px
49 0.727278 2 C s 6 -0.591682 1 Cl s
64 -0.576807 3 H s 53 0.547864 2 C d -2
Vector 101 Occ=0.000000D+00 E= 3.878641D+00
MO Center= 7.3D-01, 4.4D-01, -1.7D+00, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.049324 5 H px 49 0.863008 2 C s
22 -0.719168 1 Cl s 115 -0.674981 5 H px
113 0.488724 5 H py 114 0.440968 5 H pz
116 -0.312226 5 H py 94 -0.298331 4 S s
117 -0.288994 5 H pz 45 0.252042 2 C s
Vector 102 Occ=0.000000D+00 E= 3.922652D+00
MO Center= 7.0D-01, 3.8D-01, -1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.721687 5 H pz 113 0.681439 5 H py
112 -0.653752 5 H px 94 0.620776 4 S s
116 -0.556145 5 H py 49 0.457508 2 C s
78 -0.445563 4 S s 115 0.443015 5 H px
117 -0.398980 5 H pz 93 0.375687 4 S pz
Vector 103 Occ=0.000000D+00 E= 4.035519D+00
MO Center= 7.0D-01, 3.4D-01, -8.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.603028 4 S s 113 -0.925159 5 H py
116 0.910503 5 H py 110 -0.793318 5 H s
45 -0.652200 2 C s 117 -0.629963 5 H pz
114 0.615841 5 H pz 48 0.501632 2 C pz
94 -0.503466 4 S s 89 0.475865 4 S py
Vector 104 Occ=0.000000D+00 E= 4.113042D+00
MO Center= 7.1D-01, 1.0D-01, 9.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.535698 2 C s 94 -0.861227 4 S s
68 0.810806 3 H py 67 -0.778627 3 H px
70 0.779185 3 H px 78 0.730021 4 S s
71 -0.624995 3 H py 47 0.581616 2 C py
46 -0.532951 2 C px 65 -0.433084 3 H s
Vector 105 Occ=0.000000D+00 E= 4.149794D+00
MO Center= 7.2D-01, 1.6D-01, 5.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.732504 2 C s 69 -0.832128 3 H pz
72 0.819331 3 H pz 22 -0.632725 1 Cl s
67 0.635042 3 H px 110 -0.597319 5 H s
114 0.588123 5 H pz 117 -0.539984 5 H pz
70 -0.528096 3 H px 65 -0.491981 3 H s
Vector 106 Occ=0.000000D+00 E= 4.833222D+00
MO Center= 5.9D-01, -5.2D-02, 1.1D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.516995 2 C s 65 -1.395909 3 H s
45 1.205955 2 C s 69 -0.764781 3 H pz
68 -0.724221 3 H py 67 -0.681792 3 H px
94 -0.613980 4 S s 54 -0.492543 2 C d -1
56 0.472933 2 C d 1 44 -0.449019 2 C pz
Vector 107 Occ=0.000000D+00 E= 7.929642D+00
MO Center= 9.4D-01, -7.1D-01, -8.5D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.994094 4 S s 75 -2.547701 4 S s
77 -1.822860 4 S s 78 0.795661 4 S s
94 -0.493936 4 S s 111 0.465571 5 H s
74 0.453090 4 S s 49 -0.405810 2 C s
96 -0.309717 4 S py 48 -0.285484 2 C pz
Vector 108 Occ=0.000000D+00 E= 9.781156D+00
MO Center= -1.5D+00, 2.4D-01, 7.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.187251 1 Cl s 3 -2.673680 1 Cl s
5 -2.067788 1 Cl s 22 -1.855447 1 Cl s
6 1.825048 1 Cl s 49 0.936085 2 C s
45 -0.773709 2 C s 50 -0.712118 2 C px
23 -0.686660 1 Cl px 94 0.544148 4 S s
Vector 109 Occ=0.000000D+00 E= 1.728843D+01
MO Center= 9.5D-01, -7.3D-01, -8.6D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.083523 4 S px 79 -0.951397 4 S px
85 -0.757576 4 S px 83 0.713666 4 S py
80 -0.626554 4 S py 86 -0.500587 4 S py
88 0.489903 4 S px 84 0.470274 4 S pz
81 -0.412984 4 S pz 89 0.333564 4 S py
Vector 110 Occ=0.000000D+00 E= 1.735456D+01
MO Center= 9.6D-01, -7.3D-01, -8.6D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.188589 4 S py 80 -1.037985 4 S py
86 -0.869065 4 S py 89 0.707641 4 S py
82 -0.668785 4 S px 79 0.584254 4 S px
85 0.484606 4 S px 78 0.375438 4 S s
88 -0.368264 4 S px 92 -0.269637 4 S py
Vector 111 Occ=0.000000D+00 E= 1.754356D+01
MO Center= 9.5D-01, -7.3D-01, -8.6D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.301084 4 S pz 90 1.151497 4 S pz
81 -1.119765 4 S pz 87 -1.051945 4 S pz
94 -1.048195 4 S s 45 -1.029555 2 C s
49 0.874152 2 C s 78 0.793432 4 S s
82 -0.549180 4 S px 48 0.516989 2 C pz
Vector 112 Occ=0.000000D+00 E= 2.356837D+01
MO Center= 1.9D-01, -4.8D-01, 6.9D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.201742 2 C s 36 2.027832 2 C s
41 0.656759 2 C s 64 -0.606474 3 H s
49 0.534279 2 C s 94 -0.433804 4 S s
48 0.262444 2 C pz 46 0.214198 2 C px
52 -0.191636 2 C pz 78 0.190834 4 S s
Vector 113 Occ=0.000000D+00 E= 2.586339D+01
MO Center= -1.5D+00, 2.4D-01, 7.7D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.078654 1 Cl py 8 3.049783 1 Cl py
14 -2.171268 1 Cl py 17 1.143275 1 Cl py
12 -1.137291 1 Cl pz 9 -1.126580 1 Cl pz
10 1.046368 1 Cl px 7 1.036486 1 Cl px
15 0.801499 1 Cl pz 13 -0.737379 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.593287D+01
MO Center= -1.5D+00, 2.4D-01, 7.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.242657 1 Cl pz 9 3.214281 1 Cl pz
15 -2.298534 1 Cl pz 18 1.230006 1 Cl pz
11 0.969181 1 Cl py 8 0.960677 1 Cl py
14 -0.686673 1 Cl py 10 0.673830 1 Cl px
7 0.668060 1 Cl px 21 -0.579978 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.686516D+01
MO Center= -1.4D+00, 2.3D-01, 7.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.295822 1 Cl px 10 3.295564 1 Cl px
13 -2.524154 1 Cl px 16 1.738842 1 Cl px
8 -1.236727 1 Cl py 11 -1.236559 1 Cl py
6 1.121350 1 Cl s 45 -0.966136 2 C s
14 0.947870 1 Cl py 17 -0.657011 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.884327D+02
MO Center= 9.5D-01, -7.3D-01, -8.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880233 4 S s 73 -1.538399 4 S s
75 -1.362429 4 S s 76 0.904345 4 S s
77 -0.395733 4 S s 78 0.189037 4 S s
94 -0.118311 4 S s 111 0.102308 5 H s
49 -0.092692 2 C s 96 -0.068577 4 S py
Vector 117 Occ=0.000000D+00 E= 2.150812D+02
MO Center= -1.5D+00, 2.4D-01, 7.7D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918558 1 Cl s 1 -1.542278 1 Cl s
3 -1.456028 1 Cl s 4 0.994816 1 Cl s
5 -0.468352 1 Cl s 22 -0.422518 1 Cl s
6 0.407300 1 Cl s 49 0.210812 2 C s
45 -0.169658 2 C s 50 -0.163735 2 C px
center of mass
--------------
x = -0.40325495 y = -0.47061317 z = 0.17068420
moments of inertia (a.u.)
------------------
255.284150660628 141.160410349436 226.444066161019
141.160410349436 562.038768155598 -85.214725690569
226.444066161019 -85.214725690569 428.430017589247
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.057156 6.792405 6.792405 -13.527654
1 0 1 0 0.971006 9.853978 9.853978 -18.736950
1 0 0 1 -0.084092 -2.971385 -2.971385 5.858678
2 2 0 0 -33.438057 -111.072487 -111.072487 188.706917
2 1 1 0 1.628472 31.586002 31.586002 -61.543533
2 1 0 1 2.871724 58.629047 58.629047 -114.386371
2 0 2 0 -31.987430 -35.839477 -35.839477 39.691524
2 0 1 1 0.864521 -18.622888 -18.622888 38.110296
2 0 0 2 -32.542297 -69.097202 -69.097202 105.652108
Line search:
step= 0.90 grad=-1.4D-02 hess= 5.8D-03 energy= -897.308257 mode=downhill
new step= 1.16 predicted energy= -897.308662
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.48706511 0.23437824 0.78847477
2 C 6.0000 0.18671235 -0.48670330 0.68670763
3 H 1.0000 0.78258946 0.15849855 1.35396562
4 S 16.0000 0.94770039 -0.73862487 -0.88491711
5 H 1.0000 0.75067365 0.44237554 -1.69140335
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 124.8050668789
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-14.1037118853 -19.1862247038 5.7224782020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 302.3
Time prior to 1st pass: 302.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3085574447 -1.02D+03 9.09D-04 1.44D-03 303.0
d= 0,ls=0.0,diis 2 -897.3088229443 -2.65D-04 6.43D-04 4.04D-04 303.8
d= 0,ls=0.0,diis 3 -897.3087526935 7.03D-05 6.59D-04 8.77D-04 304.5
d= 0,ls=0.0,diis 4 -897.3088661124 -1.13D-04 2.80D-04 6.51D-05 305.3
d= 0,ls=0.0,diis 5 -897.3088773301 -1.12D-05 2.55D-05 2.27D-06 306.0
d= 0,ls=0.0,diis 6 -897.3088776409 -3.11D-07 9.32D-06 1.76D-07 306.8
Total DFT energy = -897.308877640850
One electron energy = -1494.816817601361
Coulomb energy = 532.498186746965
Exchange-Corr. energy = -59.795313665372
Nuclear repulsion energy = 124.805066878918
Numeric. integr. density = 42.000004152050
Total iterative time = 4.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004958D+02
MO Center= -1.5D+00, 2.3D-01, 7.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653733 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785318D+01
MO Center= 9.5D-01, -7.4D-01, -8.8D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654017 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.720328D+00
MO Center= 1.9D-01, -4.9D-01, 6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563405 2 C s 37 0.462640 2 C s
Vector 4 Occ=2.000000D+00 E=-8.987649D+00
MO Center= -1.5D+00, 2.3D-01, 7.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610355 1 Cl s 3 0.496160 1 Cl s
2 -0.326370 1 Cl s 1 -0.121769 1 Cl s
5 0.062473 1 Cl s 6 -0.029960 1 Cl s
22 0.029611 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.485171D+00
MO Center= 9.5D-01, -7.4D-01, -8.8D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593151 4 S s 75 0.515689 4 S s
74 -0.319548 4 S s 73 -0.119597 4 S s
77 0.056930 4 S s
Vector 6 Occ=2.000000D+00 E=-6.813319D+00
MO Center= -1.5D+00, 2.3D-01, 7.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.117286 1 Cl px 8 -0.506898 1 Cl py
10 0.301418 1 Cl px 11 -0.136747 1 Cl py
9 -0.109415 1 Cl pz 13 0.049586 1 Cl px
12 -0.029516 1 Cl pz
Vector 7 Occ=2.000000D+00 E=-6.804092D+00
MO Center= -1.5D+00, 2.3D-01, 7.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.226679 1 Cl pz 12 0.330841 1 Cl pz
7 0.085711 1 Cl px 8 -0.075861 1 Cl py
15 0.054039 1 Cl pz
Vector 8 Occ=2.000000D+00 E=-6.803679D+00
MO Center= -1.5D+00, 2.3D-01, 7.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.120304 1 Cl py 7 0.511544 1 Cl px
11 0.302147 1 Cl py 10 0.137966 1 Cl px
14 0.049324 1 Cl py 9 0.033532 1 Cl pz
Vector 9 Occ=2.000000D+00 E=-5.508601D+00
MO Center= 9.5D-01, -7.4D-01, -8.8D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.577564 4 S pz 83 -0.389241 4 S py
81 0.308675 4 S pz 80 -0.207961 4 S py
82 -0.119470 4 S px 79 -0.063861 4 S px
87 0.051185 4 S pz 86 -0.033960 4 S py
Vector 10 Occ=2.000000D+00 E=-5.503063D+00
MO Center= 9.5D-01, -7.4D-01, -8.9D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.518964 4 S py 82 -0.398474 4 S px
80 0.277410 4 S py 84 0.267101 4 S pz
79 -0.213025 4 S px 81 0.142838 4 S pz
86 0.045002 4 S py 85 -0.034744 4 S px
Vector 11 Occ=2.000000D+00 E=-5.497189D+00
MO Center= 9.5D-01, -7.4D-01, -8.9D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.571462 4 S px 84 0.307244 4 S pz
79 0.305570 4 S px 83 0.280614 4 S py
81 0.164308 4 S pz 80 0.150048 4 S py
85 0.048844 4 S px 87 0.026410 4 S pz
Vector 12 Occ=2.000000D+00 E=-5.761009D-01
MO Center= -9.8D-01, 5.5D-02, 6.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.526705 1 Cl s 6 0.498747 1 Cl s
4 -0.350715 1 Cl s 41 0.204007 2 C s
3 -0.190207 1 Cl s 77 0.136626 4 S s
22 -0.114490 1 Cl s 2 0.093810 1 Cl s
78 0.084645 4 S s 76 -0.078633 4 S s
Vector 13 Occ=2.000000D+00 E=-4.843062D-01
MO Center= 4.4D-01, -4.3D-01, -3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.541028 4 S s 78 0.336933 4 S s
76 -0.301526 4 S s 5 -0.252716 1 Cl s
6 -0.240732 1 Cl s 75 -0.178770 4 S s
41 0.170754 2 C s 4 0.164108 1 Cl s
45 0.096721 2 C s 3 0.089066 1 Cl s
Vector 14 Occ=2.000000D+00 E=-3.324616D-01
MO Center= 1.6D-01, -1.6D-01, 2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.350106 2 C s 77 -0.289425 4 S s
45 0.247064 2 C s 6 -0.226847 1 Cl s
78 -0.222444 4 S s 5 -0.202615 1 Cl s
76 0.156861 4 S s 16 0.150116 1 Cl px
64 0.148216 3 H s 90 0.140177 4 S pz
Vector 15 Occ=2.000000D+00 E=-2.008878D-01
MO Center= 3.3D-01, -2.5D-01, -3.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.294006 4 S pz 16 -0.198233 1 Cl px
89 -0.184742 4 S py 109 -0.178263 5 H s
87 0.152713 4 S pz 44 -0.141088 2 C pz
7 0.128285 1 Cl px 108 -0.116645 5 H s
43 -0.113277 2 C py 84 -0.109954 4 S pz
Vector 16 Occ=2.000000D+00 E=-1.823996D-01
MO Center= -3.9D-01, -5.1D-02, 7.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.247231 1 Cl px 17 -0.215481 1 Cl py
42 -0.207249 2 C px 64 -0.167117 3 H s
7 -0.157588 1 Cl px 18 -0.136601 1 Cl pz
8 0.135577 1 Cl py 38 -0.134961 2 C px
88 -0.129613 4 S px 19 0.123035 1 Cl px
Vector 17 Occ=2.000000D+00 E=-1.297108D-01
MO Center= -5.0D-02, -3.5D-01, -9.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.268847 1 Cl pz 89 -0.264092 4 S py
78 0.215730 4 S s 17 -0.198571 1 Cl py
77 0.170375 4 S s 9 -0.167754 1 Cl pz
21 0.159460 1 Cl pz 88 0.159176 4 S px
86 -0.138096 4 S py 8 0.124443 1 Cl py
Vector 18 Occ=2.000000D+00 E=-9.704528D-02
MO Center= -8.8D-01, -2.5D-02, 4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.386558 1 Cl py 16 0.287810 1 Cl px
20 0.249359 1 Cl py 8 -0.238619 1 Cl py
19 0.184090 1 Cl px 7 -0.181141 1 Cl px
78 0.181440 4 S s 14 0.176527 1 Cl py
89 -0.177200 4 S py 13 0.135678 1 Cl px
Vector 19 Occ=2.000000D+00 E=-7.202881D-02
MO Center= -7.6D-01, -3.0D-02, 4.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.458294 1 Cl pz 21 0.317608 1 Cl pz
9 -0.283425 1 Cl pz 15 0.212603 1 Cl pz
88 -0.176348 4 S px 89 0.138848 4 S py
90 0.123146 4 S pz 17 0.120235 1 Cl py
44 -0.106520 2 C pz 78 -0.101819 4 S s
Vector 20 Occ=2.000000D+00 E=-3.132589D-02
MO Center= 7.4D-01, -6.1D-01, -6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.421141 4 S px 91 0.258578 4 S px
90 0.235843 4 S pz 89 0.214209 4 S py
85 0.203675 4 S px 93 0.146868 4 S pz
82 -0.142389 4 S px 92 0.132718 4 S py
87 0.113898 4 S pz 16 0.113178 1 Cl px
Vector 21 Occ=2.000000D+00 E= 4.250539D-02
MO Center= 1.4D-01, -4.8D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.325807 2 C py 111 -0.325633 5 H s
47 0.312009 2 C py 45 -0.292058 2 C s
43 0.282378 2 C py 49 0.265294 2 C s
94 0.249325 4 S s 110 -0.229765 5 H s
22 -0.207815 1 Cl s 78 0.193563 4 S s
Vector 22 Occ=0.000000D+00 E= 1.132372D-01
MO Center= 1.1D+00, 7.5D-01, -1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.786009 4 S s 111 -2.644059 5 H s
66 -1.384070 3 H s 96 0.971392 4 S py
52 0.673488 2 C pz 95 -0.578769 4 S px
45 0.199508 2 C s 77 0.179849 4 S s
50 0.171198 2 C px 93 -0.157472 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.295968D-01
MO Center= 1.2D+00, 2.8D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.962378 2 C s 66 -3.244857 3 H s
94 -2.976670 4 S s 111 1.375078 5 H s
22 -1.043241 1 Cl s 51 0.990102 2 C py
96 -0.771495 4 S py 97 -0.708266 4 S pz
50 0.487942 2 C px 95 0.464509 4 S px
Vector 24 Occ=0.000000D+00 E= 1.384081D-01
MO Center= -1.5D+00, 5.0D-01, 7.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.766097 1 Cl s 49 -2.611050 2 C s
50 1.659309 2 C px 23 1.611477 1 Cl px
66 -1.146740 3 H s 24 -0.816625 1 Cl py
111 0.571889 5 H s 95 -0.443948 4 S px
52 0.366632 2 C pz 45 -0.284203 2 C s
Vector 25 Occ=0.000000D+00 E= 1.536577D-01
MO Center= 7.9D-01, -1.6D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.151204 1 Cl s 66 2.063408 3 H s
97 -1.949632 4 S pz 94 -1.628851 4 S s
95 1.448525 4 S px 111 -1.356149 5 H s
52 -1.233643 2 C pz 23 1.227422 1 Cl px
51 -1.147976 2 C py 49 -1.036665 2 C s
Vector 26 Occ=0.000000D+00 E= 1.690059D-01
MO Center= 4.2D-01, -1.5D+00, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.190130 4 S s 52 1.694587 2 C pz
96 -1.586748 4 S py 49 -1.479758 2 C s
66 -1.200305 3 H s 92 0.905060 4 S py
95 -0.877461 4 S px 51 0.832953 2 C py
97 0.696109 4 S pz 23 -0.419997 1 Cl px
Vector 27 Occ=0.000000D+00 E= 1.830409D-01
MO Center= 1.4D+00, -9.6D-01, -7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.480311 4 S s 97 3.370814 4 S pz
66 -2.264168 3 H s 49 -1.588439 2 C s
52 1.498174 2 C pz 50 -1.421371 2 C px
111 1.394899 5 H s 22 -1.294855 1 Cl s
51 0.962532 2 C py 95 0.898423 4 S px
Vector 28 Occ=0.000000D+00 E= 2.035645D-01
MO Center= -2.9D-01, -6.9D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.371897 2 C s 94 -3.712894 4 S s
52 -1.735272 2 C pz 22 -1.540941 1 Cl s
96 -1.504428 4 S py 24 1.224903 1 Cl py
110 0.834837 5 H s 97 -0.770879 4 S pz
66 0.702102 3 H s 51 0.652590 2 C py
Vector 29 Occ=0.000000D+00 E= 2.082572D-01
MO Center= -1.1D+00, 1.6D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.120318 2 C s 111 -1.530538 5 H s
25 1.242369 1 Cl pz 94 1.036321 4 S s
110 0.966999 5 H s 66 -0.882194 3 H s
96 0.812806 4 S py 23 -0.769459 1 Cl px
22 -0.711731 1 Cl s 78 -0.678830 4 S s
Vector 30 Occ=0.000000D+00 E= 2.146622D-01
MO Center= -7.2D-01, -3.0D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.516968 5 H s 94 -2.431122 4 S s
97 1.941727 4 S pz 96 -1.450549 4 S py
25 1.186433 1 Cl pz 23 0.997255 1 Cl px
49 -0.925847 2 C s 93 -0.818335 4 S pz
45 0.623255 2 C s 19 -0.583952 1 Cl px
Vector 31 Occ=0.000000D+00 E= 2.204475D-01
MO Center= 5.0D-02, 1.1D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.032162 3 H s 52 -1.405793 2 C pz
49 -1.385945 2 C s 24 -1.181094 1 Cl py
95 -0.993436 4 S px 78 -0.917295 4 S s
45 0.904395 2 C s 110 0.859756 5 H s
111 -0.862873 5 H s 91 0.759349 4 S px
Vector 32 Occ=0.000000D+00 E= 2.265359D-01
MO Center= 6.6D-01, -7.0D-01, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.487261 2 C s 22 5.021898 1 Cl s
50 3.041398 2 C px 51 -2.105781 2 C py
52 1.154891 2 C pz 96 0.926453 4 S py
95 -0.916624 4 S px 94 0.885508 4 S s
23 0.880357 1 Cl px 110 0.661568 5 H s
Vector 33 Occ=0.000000D+00 E= 2.399826D-01
MO Center= -1.6D-01, -1.6D-02, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 14.682638 4 S s 49 -10.916201 2 C s
52 4.565531 2 C pz 111 -4.200353 5 H s
96 3.208344 4 S py 50 -2.053679 2 C px
23 1.496241 1 Cl px 95 -1.496213 4 S px
97 1.374540 4 S pz 22 1.234055 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.458500D-01
MO Center= 1.9D-01, -4.3D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.032665 2 C s 94 -4.642038 4 S s
22 -3.732795 1 Cl s 51 2.540900 2 C py
96 -1.614050 4 S py 110 1.522787 5 H s
95 1.453853 4 S px 97 -1.330371 4 S pz
50 -1.199764 2 C px 52 1.194207 2 C pz
Vector 35 Occ=0.000000D+00 E= 2.544317D-01
MO Center= -2.4D-01, -7.2D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -6.042446 4 S s 49 5.659053 2 C s
22 -2.990562 1 Cl s 66 2.632337 3 H s
50 -2.392891 2 C px 52 -2.022198 2 C pz
95 1.530621 4 S px 93 -1.067599 4 S pz
25 -0.943626 1 Cl pz 51 -0.824141 2 C py
Vector 36 Occ=0.000000D+00 E= 2.720789D-01
MO Center= 6.6D-01, -1.1D-01, 6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 6.174148 3 H s 49 -5.516641 2 C s
51 -3.705831 2 C py 52 -2.666058 2 C pz
97 -2.106537 4 S pz 111 -1.629731 5 H s
93 1.586886 4 S pz 50 -1.459149 2 C px
96 1.300184 4 S py 65 1.066529 3 H s
Vector 37 Occ=0.000000D+00 E= 2.813310D-01
MO Center= 6.2D-01, -9.3D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.799852 2 C s 94 -10.394206 4 S s
22 -4.987068 1 Cl s 97 -3.892444 4 S pz
52 -3.649237 2 C pz 23 -1.530294 1 Cl px
95 1.326878 4 S px 66 -1.269496 3 H s
45 -1.181207 2 C s 24 1.048968 1 Cl py
Vector 38 Occ=0.000000D+00 E= 3.094115D-01
MO Center= -7.0D-01, -1.5D-01, 6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 13.447868 1 Cl s 94 -9.992308 4 S s
50 5.959532 2 C px 49 -4.767768 2 C s
23 4.198688 1 Cl px 52 -4.188596 2 C pz
51 -3.562559 2 C py 97 -3.196578 4 S pz
66 2.257055 3 H s 24 -1.791722 1 Cl py
Vector 39 Occ=0.000000D+00 E= 3.305907D-01
MO Center= 6.7D-01, 1.7D-01, 7.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.760592 2 C s 94 -5.084793 4 S s
65 -4.707273 3 H s 22 -3.535612 1 Cl s
51 2.181745 2 C py 97 -1.705365 4 S pz
45 1.613349 2 C s 52 -1.157021 2 C pz
66 -1.038972 3 H s 23 -0.997953 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.506200D-01
MO Center= 1.1D+00, -1.0D+00, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.001014 4 S py 93 1.772609 4 S pz
22 -1.715584 1 Cl s 94 1.561968 4 S s
91 -1.505804 4 S px 49 1.289810 2 C s
96 -1.238813 4 S py 52 1.192800 2 C pz
78 0.954163 4 S s 51 0.949033 2 C py
Vector 41 Occ=0.000000D+00 E= 4.595424D-01
MO Center= 9.2D-01, -1.0D+00, -6.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.120756 4 S s 49 -2.541408 2 C s
93 2.296245 4 S pz 96 2.265924 4 S py
92 -1.998811 4 S py 111 -1.639124 5 H s
52 1.320029 2 C pz 97 -1.225778 4 S pz
95 -0.733224 4 S px 50 -0.626565 2 C px
Vector 42 Occ=0.000000D+00 E= 4.692651D-01
MO Center= 9.2D-01, -7.6D-01, -9.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.363702 4 S px 94 -1.726097 4 S s
95 -1.572704 4 S px 92 1.266569 4 S py
50 1.042518 2 C px 22 1.029274 1 Cl s
96 -0.959602 4 S py 97 -0.896360 4 S pz
88 -0.821622 4 S px 66 0.778154 3 H s
Vector 43 Occ=0.000000D+00 E= 4.814617D-01
MO Center= -1.0D-01, 1.1D-01, -4.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.173966 4 S s 49 -2.202201 2 C s
110 -2.183559 5 H s 66 -1.282993 3 H s
22 1.274124 1 Cl s 23 1.113559 1 Cl px
19 -1.063636 1 Cl px 52 1.006995 2 C pz
96 0.686632 4 S py 109 0.684788 5 H s
Vector 44 Occ=0.000000D+00 E= 5.137378D-01
MO Center= 7.6D-01, -5.5D-01, -6.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.632250 1 Cl s 49 -2.282089 2 C s
50 1.666038 2 C px 65 -0.707466 3 H s
94 0.652293 4 S s 111 -0.528030 5 H s
91 -0.510438 4 S px 52 0.479560 2 C pz
23 0.466863 1 Cl px 92 -0.442267 4 S py
Vector 45 Occ=0.000000D+00 E= 5.269236D-01
MO Center= -2.8D-01, 1.0D-01, -9.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.525628 2 C s 110 -2.210138 5 H s
22 -2.103638 1 Cl s 93 -1.660877 4 S pz
66 -1.544284 3 H s 65 -1.403440 3 H s
23 -1.362542 1 Cl px 19 1.249614 1 Cl px
94 -1.016369 4 S s 51 0.948357 2 C py
Vector 46 Occ=0.000000D+00 E= 5.444632D-01
MO Center= -5.5D-02, -2.7D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.337811 5 H s 93 1.731913 4 S pz
111 -1.130992 5 H s 92 -1.094947 4 S py
97 -0.973434 4 S pz 50 -0.791645 2 C px
19 -0.733766 1 Cl px 22 -0.669889 1 Cl s
109 -0.654664 5 H s 66 0.525142 3 H s
Vector 47 Occ=0.000000D+00 E= 5.652340D-01
MO Center= -5.8D-01, 5.2D-02, 5.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.510687 2 C s 22 -2.433661 1 Cl s
51 1.929239 2 C py 65 -1.914225 3 H s
94 -1.724592 4 S s 45 1.635642 2 C s
66 -1.583951 3 H s 93 -1.514657 4 S pz
19 -0.966960 1 Cl px 21 0.969879 1 Cl pz
Vector 48 Occ=0.000000D+00 E= 5.734968D-01
MO Center= -7.0D-01, -1.7D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.835869 2 C s 19 1.796831 1 Cl px
45 -1.190203 2 C s 110 1.104912 5 H s
51 1.076458 2 C py 65 -0.951493 3 H s
23 -0.943373 1 Cl px 52 0.938274 2 C pz
66 -0.900044 3 H s 92 -0.666566 4 S py
Vector 49 Occ=0.000000D+00 E= 5.904875D-01
MO Center= -6.6D-01, 1.0D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.014574 2 C s 94 -3.353801 4 S s
22 -2.619047 1 Cl s 65 -2.292027 3 H s
51 1.940738 2 C py 66 -1.639065 3 H s
21 -1.083479 1 Cl pz 25 0.930839 1 Cl pz
48 0.888802 2 C pz 111 0.852490 5 H s
Vector 50 Occ=0.000000D+00 E= 6.052381D-01
MO Center= -1.3D+00, 2.6D-01, 8.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.392734 2 C s 20 1.512415 1 Cl py
22 -1.163154 1 Cl s 94 -1.145533 4 S s
24 -0.883992 1 Cl py 17 -0.654644 1 Cl py
23 -0.614604 1 Cl px 51 0.586980 2 C py
32 0.572764 1 Cl d -1 110 0.408499 5 H s
Vector 51 Occ=0.000000D+00 E= 6.102773D-01
MO Center= -1.1D+00, 1.9D-01, 6.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.417195 2 C s 94 -3.225796 4 S s
52 -1.135177 2 C pz 20 -1.088587 1 Cl py
97 -0.836788 4 S pz 45 -0.774925 2 C s
24 0.714326 1 Cl py 21 0.636708 1 Cl pz
78 0.589062 4 S s 17 0.519955 1 Cl py
Vector 52 Occ=0.000000D+00 E= 6.138949D-01
MO Center= -1.1D+00, -1.3D-02, 5.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.438757 3 H s 94 -1.339133 4 S s
110 1.129382 5 H s 21 1.068720 1 Cl pz
52 -1.068838 2 C pz 97 -1.009434 4 S pz
111 -0.940400 5 H s 20 0.869919 1 Cl py
93 0.809524 4 S pz 45 -0.662681 2 C s
Vector 53 Occ=0.000000D+00 E= 6.430505D-01
MO Center= -5.2D-01, -2.1D-01, 3.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.163819 1 Cl s 94 -1.990738 4 S s
46 1.870069 2 C px 93 -1.561121 4 S pz
111 1.421287 5 H s 49 -1.261559 2 C s
19 1.185681 1 Cl px 21 -1.105030 1 Cl pz
97 0.863842 4 S pz 48 -0.856700 2 C pz
Vector 54 Occ=0.000000D+00 E= 7.003068D-01
MO Center= 6.4D-01, -4.2D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.113435 2 C s 65 -2.914256 3 H s
78 -2.350803 4 S s 94 1.753418 4 S s
22 -1.564555 1 Cl s 111 -1.561836 5 H s
45 1.547863 2 C s 110 1.269832 5 H s
46 0.977538 2 C px 51 0.967046 2 C py
Vector 55 Occ=0.000000D+00 E= 7.026835D-01
MO Center= 3.0D-01, -3.2D-01, 6.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.480110 2 C s 94 -2.779623 4 S s
65 -1.933118 3 H s 45 1.782514 2 C s
47 1.235594 2 C py 22 -1.092858 1 Cl s
78 0.744687 4 S s 97 -0.588429 4 S pz
77 -0.570244 4 S s 111 0.549157 5 H s
Vector 56 Occ=0.000000D+00 E= 7.242576D-01
MO Center= 5.2D-01, -2.1D-01, 9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.881916 4 S s 49 3.589573 2 C s
65 -3.460369 3 H s 48 2.561815 2 C pz
52 -1.919700 2 C pz 66 1.799673 3 H s
46 1.623810 2 C px 45 1.540220 2 C s
97 -1.276905 4 S pz 47 1.172353 2 C py
Vector 57 Occ=0.000000D+00 E= 7.690853D-01
MO Center= -4.0D-01, -1.1D-01, 3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.957771 1 Cl s 48 -1.766170 2 C pz
78 -1.579207 4 S s 46 1.496946 2 C px
93 -0.953722 4 S pz 21 0.907298 1 Cl pz
47 -0.892067 2 C py 66 -0.862860 3 H s
19 0.831288 1 Cl px 45 -0.768356 2 C s
Vector 58 Occ=0.000000D+00 E= 8.285512D-01
MO Center= 5.5D-01, -8.1D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.052945 2 C s 45 -2.044406 2 C s
78 -1.708619 4 S s 97 -1.645678 4 S pz
111 -1.311388 5 H s 96 1.263615 4 S py
92 -1.158839 4 S py 66 -1.129574 3 H s
93 1.006984 4 S pz 109 0.902500 5 H s
Vector 59 Occ=0.000000D+00 E= 8.570856D-01
MO Center= -3.3D-01, -1.3D-01, 5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.997757 1 Cl s 94 -2.772128 4 S s
78 2.295998 4 S s 50 2.128899 2 C px
49 -1.749525 2 C s 46 -1.577059 2 C px
45 -1.417788 2 C s 6 -1.154304 1 Cl s
97 -0.962606 4 S pz 52 -0.954237 2 C pz
Vector 60 Occ=0.000000D+00 E= 8.618896D-01
MO Center= 1.6D-01, -4.8D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.633465 4 S s 47 -2.247268 2 C py
49 -1.668843 2 C s 78 -1.598505 4 S s
64 1.523700 3 H s 66 -1.396752 3 H s
51 1.106702 2 C py 48 -1.055371 2 C pz
52 1.056736 2 C pz 22 0.947356 1 Cl s
Vector 61 Occ=0.000000D+00 E= 9.040532D-01
MO Center= 4.3D-01, 2.2D-02, -5.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.186985 2 C s 94 -1.711434 4 S s
45 -1.500256 2 C s 22 -1.361385 1 Cl s
64 1.129034 3 H s 48 -1.068306 2 C pz
47 -0.926337 2 C py 41 0.657164 2 C s
65 0.653586 3 H s 66 -0.568908 3 H s
Vector 62 Occ=0.000000D+00 E= 9.484881D-01
MO Center= 7.7D-01, 5.2D-02, -1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.523891 2 C s 94 -2.437561 4 S s
78 1.649913 4 S s 45 -1.140842 2 C s
22 -1.018745 1 Cl s 115 -1.017022 5 H px
77 -0.772384 4 S s 52 -0.702166 2 C pz
97 -0.643285 4 S pz 93 0.530183 4 S pz
Vector 63 Occ=0.000000D+00 E= 9.568925D-01
MO Center= 6.9D-01, -5.3D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.401471 2 C s 94 -2.320607 4 S s
78 -2.162471 4 S s 52 -1.248668 2 C pz
77 1.245110 4 S s 50 0.917763 2 C px
45 -0.898602 2 C s 97 -0.861054 4 S pz
110 0.791370 5 H s 41 0.764955 2 C s
Vector 64 Occ=0.000000D+00 E= 9.767101D-01
MO Center= 2.1D-01, -1.6D-01, -6.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.731195 2 C s 78 2.176405 4 S s
45 -1.885424 2 C s 94 -1.481273 4 S s
46 -1.186371 2 C px 77 -1.101131 4 S s
64 0.942338 3 H s 22 -0.911006 1 Cl s
51 0.835118 2 C py 96 -0.835795 4 S py
Vector 65 Occ=0.000000D+00 E= 1.045438D+00
MO Center= 5.2D-01, -2.8D-01, -2.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.270787 2 C s 45 3.103749 2 C s
78 -1.537709 4 S s 94 1.302004 4 S s
64 -1.021722 3 H s 92 -1.020194 4 S py
47 0.944723 2 C py 66 0.869127 3 H s
46 -0.859156 2 C px 70 0.775726 3 H px
Vector 66 Occ=0.000000D+00 E= 1.082125D+00
MO Center= 5.9D-02, -3.7D-01, 1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.712648 2 C s 78 -3.538883 4 S s
94 3.470049 4 S s 22 -2.311556 1 Cl s
48 -1.764123 2 C pz 64 -1.430115 3 H s
41 -1.303745 2 C s 97 1.297388 4 S pz
50 -1.090809 2 C px 52 1.071824 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.179567D+00
MO Center= 1.4D-01, -1.9D-01, 6.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.623237 2 C pz 64 -1.538271 3 H s
22 -1.136175 1 Cl s 6 1.108146 1 Cl s
59 0.951039 2 C d -1 66 0.813100 3 H s
50 -0.783821 2 C px 46 0.752342 2 C px
5 -0.710703 1 Cl s 78 0.672685 4 S s
Vector 68 Occ=0.000000D+00 E= 1.235196D+00
MO Center= -4.6D-01, -7.5D-02, 6.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.594396 1 Cl s 49 -3.144309 2 C s
6 -2.252134 1 Cl s 45 2.061370 2 C s
5 1.910819 1 Cl s 64 -1.851785 3 H s
23 1.470870 1 Cl px 47 0.947844 2 C py
51 -0.947618 2 C py 19 -0.909461 1 Cl px
Vector 69 Occ=0.000000D+00 E= 1.307064D+00
MO Center= -1.4D-02, -1.9D-01, 6.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.396679 2 C s 22 -2.606212 1 Cl s
6 1.908557 1 Cl s 5 -1.123014 1 Cl s
46 1.084557 2 C px 23 -0.983483 1 Cl px
45 -0.929942 2 C s 61 0.913496 2 C d 1
65 -0.892059 3 H s 71 -0.891958 3 H py
Vector 70 Occ=0.000000D+00 E= 1.367682D+00
MO Center= 5.3D-01, -6.6D-02, -4.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.457719 4 S s 45 -2.990255 2 C s
94 -1.501336 4 S s 48 1.461930 2 C pz
116 1.231354 5 H py 110 -1.164213 5 H s
89 1.118456 4 S py 65 1.096180 3 H s
62 -1.007001 2 C d 2 109 -0.970935 5 H s
Vector 71 Occ=0.000000D+00 E= 1.396302D+00
MO Center= 2.2D-01, -4.3D-01, 5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.990367 2 C s 78 -2.929025 4 S s
48 -2.799896 2 C pz 90 -2.451291 4 S pz
46 1.844306 2 C px 60 1.681358 2 C d 0
93 -1.685708 4 S pz 94 1.406918 4 S s
61 1.345843 2 C d 1 97 1.297850 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.406892D+00
MO Center= 5.1D-01, -1.2D-03, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.066704 4 S s 110 -1.925853 5 H s
49 1.708034 2 C s 116 1.428330 5 H py
6 -1.359235 1 Cl s 94 -1.218358 4 S s
109 -1.072370 5 H s 117 -1.060646 5 H pz
89 1.035330 4 S py 104 -0.986972 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.446123D+00
MO Center= -2.5D-01, -1.7D-01, 7.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.590363 1 Cl s 45 -4.002702 2 C s
46 2.923120 2 C px 19 1.870663 1 Cl px
22 -1.698055 1 Cl s 47 -1.592480 2 C py
5 -1.523395 1 Cl s 58 1.286438 2 C d -2
50 -1.224870 2 C px 65 1.175679 3 H s
Vector 74 Occ=0.000000D+00 E= 1.597359D+00
MO Center= 6.6D-01, -8.7D-04, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.169759 3 H s 65 3.247065 3 H s
45 -2.885399 2 C s 49 -2.504611 2 C s
48 -2.254074 2 C pz 72 -1.803868 3 H pz
46 -1.761225 2 C px 94 1.706206 4 S s
71 -1.684357 3 H py 41 -1.645334 2 C s
Vector 75 Occ=0.000000D+00 E= 1.844905D+00
MO Center= 8.9D-01, -7.4D-01, -8.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.778848 4 S px 85 -1.481651 4 S px
91 -1.098062 4 S px 89 0.980359 4 S py
86 -0.800503 4 S py 90 0.690676 4 S pz
66 -0.642539 3 H s 87 -0.621930 4 S pz
92 -0.586496 4 S py 95 0.546493 4 S px
Vector 76 Occ=0.000000D+00 E= 1.916189D+00
MO Center= 9.5D-01, -8.3D-01, -7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.626203 4 S py 78 2.040657 4 S s
86 -1.659864 4 S py 88 -1.246816 4 S px
94 -1.247235 4 S s 48 1.179439 2 C pz
109 -1.063401 5 H s 92 -0.983880 4 S py
49 0.958779 2 C s 85 0.827267 4 S px
Vector 77 Occ=0.000000D+00 E= 2.053123D+00
MO Center= 9.2D-01, -7.7D-01, -8.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.277512 4 S pz 94 -3.050539 4 S s
45 -2.306509 2 C s 49 2.058596 2 C s
78 1.910467 4 S s 87 -1.716492 4 S pz
48 1.542323 2 C pz 52 -1.205439 2 C pz
88 -1.121068 4 S px 46 -0.895194 2 C px
Vector 78 Occ=0.000000D+00 E= 2.309879D+00
MO Center= 5.5D-01, -5.7D-01, -5.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.722266 4 S d 2 98 -0.681011 4 S d -2
22 0.654293 1 Cl s 49 -0.657146 2 C s
18 -0.650458 1 Cl pz 15 0.643489 1 Cl pz
107 -0.554630 4 S d 2 103 0.495491 4 S d -2
21 0.374567 1 Cl pz 9 -0.259299 1 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.342360D+00
MO Center= 1.4D-01, -4.0D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.474373 4 S s 17 -0.929416 1 Cl py
14 0.885537 1 Cl py 48 0.793657 2 C pz
49 -0.609123 2 C s 89 0.593115 4 S py
109 -0.587841 5 H s 18 0.579351 1 Cl pz
20 0.569382 1 Cl py 64 -0.565791 3 H s
Vector 80 Occ=0.000000D+00 E= 2.359681D+00
MO Center= 5.1D-01, -6.1D-01, -5.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.818106 1 Cl pz 15 0.756845 1 Cl pz
78 0.715573 4 S s 109 -0.624102 5 H s
100 -0.606412 4 S d 0 49 -0.538235 2 C s
101 0.535166 4 S d 1 105 0.510667 4 S d 0
98 0.496935 4 S d -2 21 0.493545 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.399422D+00
MO Center= -5.1D-01, -1.5D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.347055 1 Cl py 14 -1.222202 1 Cl py
94 0.773117 4 S s 20 -0.755259 1 Cl py
18 0.648845 1 Cl pz 49 -0.644519 2 C s
15 -0.591007 1 Cl pz 45 -0.577153 2 C s
8 0.477159 1 Cl py 78 0.473036 4 S s
Vector 82 Occ=0.000000D+00 E= 2.410764D+00
MO Center= -2.0D-01, -2.8D-01, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.190882 1 Cl py 14 -1.073815 1 Cl py
18 -0.845239 1 Cl pz 104 -0.784617 4 S d -1
15 0.767194 1 Cl pz 109 -0.734380 5 H s
20 -0.726966 1 Cl py 99 0.674302 4 S d -1
78 0.522691 4 S s 21 0.512108 1 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.446483D+00
MO Center= -6.1D-01, -8.8D-02, 7.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.232673 1 Cl pz 16 1.145434 1 Cl px
15 -1.093111 1 Cl pz 13 -0.925039 1 Cl px
49 -0.825826 2 C s 109 -0.758712 5 H s
21 -0.737823 1 Cl pz 104 -0.593163 4 S d -1
94 0.584421 4 S s 19 -0.509343 1 Cl px
Vector 84 Occ=0.000000D+00 E= 2.482011D+00
MO Center= -1.3D+00, 1.6D-01, 7.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.904548 1 Cl d -1 49 -0.888969 2 C s
32 -0.595110 1 Cl d -1 65 0.572023 3 H s
64 -0.556154 3 H s 66 0.473870 3 H s
28 -0.397702 1 Cl d 0 51 -0.363296 2 C py
29 -0.346407 1 Cl d 1 52 -0.334132 2 C pz
Vector 85 Occ=0.000000D+00 E= 2.488966D+00
MO Center= -1.3D+00, 2.0D-01, 6.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.048127 2 C s 94 -1.619331 4 S s
28 -0.867345 1 Cl d 0 22 -0.738078 1 Cl s
16 0.672658 1 Cl px 33 0.553360 1 Cl d 0
13 -0.522749 1 Cl px 52 -0.474322 2 C pz
109 -0.409292 5 H s 46 0.383123 2 C px
Vector 86 Occ=0.000000D+00 E= 2.520095D+00
MO Center= -3.8D-01, -2.0D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.379588 2 C px 16 1.347219 1 Cl px
22 -1.142991 1 Cl s 13 -1.052082 1 Cl px
45 0.929134 2 C s 90 -0.931150 4 S pz
50 -0.841504 2 C px 105 -0.822036 4 S d 0
6 0.788844 1 Cl s 18 -0.698308 1 Cl pz
Vector 87 Occ=0.000000D+00 E= 2.571244D+00
MO Center= -3.2D-01, -1.2D-01, 6.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.725483 4 S pz 109 1.514558 5 H s
45 -1.492285 2 C s 105 0.803736 4 S d 0
22 -0.754594 1 Cl s 89 -0.731819 4 S py
106 0.717381 4 S d 1 78 0.661918 4 S s
16 0.655737 1 Cl px 87 -0.618091 4 S pz
Vector 88 Occ=0.000000D+00 E= 2.610626D+00
MO Center= -1.3D+00, 1.6D-01, 7.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.424832 2 C s 30 0.723173 1 Cl d 2
26 0.715196 1 Cl d -2 31 -0.615793 1 Cl d -2
35 -0.614151 1 Cl d 2 47 0.598005 2 C py
94 -0.538287 4 S s 22 -0.485020 1 Cl s
78 -0.449936 4 S s 29 0.365124 1 Cl d 1
Vector 89 Occ=0.000000D+00 E= 2.655213D+00
MO Center= -8.9D-01, -3.0D-02, 4.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.458871 2 C pz 90 1.227339 4 S pz
78 1.103360 4 S s 109 0.840544 5 H s
29 -0.762056 1 Cl d 1 45 -0.748135 2 C s
34 0.698339 1 Cl d 1 94 -0.663309 4 S s
88 -0.641037 4 S px 93 0.587086 4 S pz
Vector 90 Occ=0.000000D+00 E= 2.752277D+00
MO Center= 6.6D-01, 1.5D-01, -1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.830134 5 H s 78 -2.071862 4 S s
94 1.659122 4 S s 108 -1.476081 5 H s
110 -1.323603 5 H s 45 1.293779 2 C s
48 -0.969798 2 C pz 89 -0.872872 4 S py
49 -0.696843 2 C s 96 0.638805 4 S py
Vector 91 Occ=0.000000D+00 E= 2.772600D+00
MO Center= -6.1D-01, -4.3D-02, 6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.635041 1 Cl s 45 -1.624854 2 C s
46 1.350470 2 C px 109 1.072589 5 H s
49 -1.013533 2 C s 64 -0.968147 3 H s
16 0.931009 1 Cl px 90 0.827740 4 S pz
19 0.699923 1 Cl px 31 -0.644353 1 Cl d -2
Vector 92 Occ=0.000000D+00 E= 2.846633D+00
MO Center= 5.3D-01, -8.1D-03, 9.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.121557 3 H s 45 -3.506658 2 C s
49 3.058732 2 C s 47 -1.551612 2 C py
63 -1.467513 3 H s 66 -1.149507 3 H s
51 1.123259 2 C py 22 -0.856361 1 Cl s
72 -0.848470 3 H pz 6 0.795644 1 Cl s
Vector 93 Occ=0.000000D+00 E= 3.019320D+00
MO Center= 1.8D-01, -4.2D-01, 5.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.939355 2 C s 49 -2.753827 2 C s
78 -2.227195 4 S s 64 -2.135109 3 H s
94 1.751563 4 S s 90 -1.576669 4 S pz
43 1.404700 2 C py 6 -1.391065 1 Cl s
16 -0.997005 1 Cl px 39 -0.846646 2 C py
Vector 94 Occ=0.000000D+00 E= 3.292239D+00
MO Center= 8.5D-02, -3.6D-01, 6.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.899043 1 Cl s 16 1.493943 1 Cl px
42 1.423381 2 C px 46 1.061775 2 C px
90 -1.031098 4 S pz 44 -0.960318 2 C pz
38 -0.887326 2 C px 78 -0.851377 4 S s
13 -0.769137 1 Cl px 43 -0.685367 2 C py
Vector 95 Occ=0.000000D+00 E= 3.323618D+00
MO Center= 2.9D-01, -3.6D-01, 7.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.810471 3 H s 45 -1.728316 2 C s
44 -0.856677 2 C pz 59 -0.752766 2 C d -1
61 0.738351 2 C d 1 42 -0.684803 2 C px
49 0.661013 2 C s 43 -0.629458 2 C py
58 -0.552660 2 C d -2 47 -0.511195 2 C py
Vector 96 Occ=0.000000D+00 E= 3.437565D+00
MO Center= 2.2D-01, -4.0D-01, 7.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.538047 3 H s 44 -1.910083 2 C pz
42 -1.507055 2 C px 43 -1.283852 2 C py
45 -1.072486 2 C s 71 -1.000787 3 H py
72 -0.974220 3 H pz 6 -0.938174 1 Cl s
40 0.924408 2 C pz 65 0.872281 3 H s
Vector 97 Occ=0.000000D+00 E= 3.479086D+00
MO Center= 2.3D-01, -3.9D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.034163 2 C s 64 1.831383 3 H s
48 -0.974986 2 C pz 45 -0.955263 2 C s
53 0.706240 2 C d -2 58 -0.689507 2 C d -2
55 -0.589929 2 C d 0 22 -0.576494 1 Cl s
60 0.573542 2 C d 0 78 -0.566858 4 S s
Vector 98 Occ=0.000000D+00 E= 3.578500D+00
MO Center= 1.2D-01, -4.1D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.189280 1 Cl s 16 0.974665 1 Cl px
42 0.787953 2 C px 58 0.716885 2 C d -2
57 -0.659918 2 C d 2 59 -0.629752 2 C d -1
90 -0.625779 4 S pz 46 0.619990 2 C px
54 0.576209 2 C d -1 45 -0.568240 2 C s
Vector 99 Occ=0.000000D+00 E= 3.606720D+00
MO Center= 1.6D-01, -4.5D-01, 7.3D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.183146 2 C s 56 -0.855752 2 C d 1
61 0.798960 2 C d 1 46 0.617621 2 C px
45 0.598642 2 C s 54 -0.592969 2 C d -1
59 0.517069 2 C d -1 65 -0.515071 3 H s
78 -0.514217 4 S s 22 -0.496099 1 Cl s
Vector 100 Occ=0.000000D+00 E= 3.669682D+00
MO Center= 1.5D-01, -4.4D-01, 6.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.443509 4 S s 48 1.151368 2 C pz
60 -0.948952 2 C d 0 55 0.906990 2 C d 0
94 -0.866170 4 S s 46 -0.756979 2 C px
49 0.629052 2 C s 6 -0.614963 1 Cl s
64 -0.586794 3 H s 47 0.510204 2 C py
Vector 101 Occ=0.000000D+00 E= 3.876742D+00
MO Center= 7.5D-01, 4.4D-01, -1.7D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.069150 5 H px 49 0.785119 2 C s
22 -0.687137 1 Cl s 115 -0.687113 5 H px
113 0.455334 5 H py 114 0.432536 5 H pz
116 -0.291338 5 H py 117 -0.283624 5 H pz
94 -0.256234 4 S s 50 -0.234863 2 C px
Vector 102 Occ=0.000000D+00 E= 3.920338D+00
MO Center= 7.2D-01, 3.8D-01, -1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.739133 5 H pz 113 0.691819 5 H py
112 -0.622078 5 H px 94 0.592813 4 S s
116 -0.563599 5 H py 49 0.532434 2 C s
78 -0.427830 4 S s 115 0.420223 5 H px
117 -0.413010 5 H pz 22 -0.381969 1 Cl s
Vector 103 Occ=0.000000D+00 E= 4.033876D+00
MO Center= 7.2D-01, 3.5D-01, -9.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.586672 4 S s 113 -0.936274 5 H py
116 0.926231 5 H py 110 -0.799615 5 H s
117 -0.630533 5 H pz 45 -0.621280 2 C s
114 0.615383 5 H pz 48 0.485920 2 C pz
89 0.487030 4 S py 94 -0.483876 4 S s
Vector 104 Occ=0.000000D+00 E= 4.111083D+00
MO Center= 7.1D-01, 1.1D-01, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.498295 2 C s 94 -0.814904 4 S s
68 0.806639 3 H py 67 -0.769139 3 H px
70 0.770836 3 H px 78 0.741086 4 S s
71 -0.619886 3 H py 47 0.580593 2 C py
46 -0.520495 2 C px 65 -0.431947 3 H s
Vector 105 Occ=0.000000D+00 E= 4.146018D+00
MO Center= 7.2D-01, 1.6D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.650760 2 C s 69 -0.833166 3 H pz
72 0.816894 3 H pz 67 0.656605 3 H px
22 -0.648719 1 Cl s 110 -0.581616 5 H s
114 0.561893 5 H pz 70 -0.555743 3 H px
117 -0.518213 5 H pz 46 0.501390 2 C px
Vector 106 Occ=0.000000D+00 E= 4.831215D+00
MO Center= 5.9D-01, -4.5D-02, 1.1D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.420905 2 C s 65 -1.385186 3 H s
45 1.214552 2 C s 69 -0.766610 3 H pz
68 -0.728801 3 H py 67 -0.673016 3 H px
94 -0.546010 4 S s 54 -0.496405 2 C d -1
56 0.468838 2 C d 1 53 -0.447663 2 C d -2
Vector 107 Occ=0.000000D+00 E= 7.919053D+00
MO Center= 9.4D-01, -7.2D-01, -8.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.990107 4 S s 75 -2.546723 4 S s
77 -1.816808 4 S s 78 0.862921 4 S s
94 -0.584689 4 S s 111 0.477950 5 H s
74 0.453128 4 S s 49 -0.323552 2 C s
96 -0.323719 4 S py 92 0.270175 4 S py
Vector 108 Occ=0.000000D+00 E= 9.780127D+00
MO Center= -1.5D+00, 2.4D-01, 7.9D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.186593 1 Cl s 3 -2.673481 1 Cl s
5 -2.066325 1 Cl s 22 -1.829183 1 Cl s
6 1.817629 1 Cl s 49 0.925489 2 C s
45 -0.760128 2 C s 50 -0.703816 2 C px
23 -0.684285 1 Cl px 94 0.537965 4 S s
Vector 109 Occ=0.000000D+00 E= 1.728658D+01
MO Center= 9.5D-01, -7.4D-01, -8.9D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.119025 4 S px 79 -0.982580 4 S px
85 -0.782239 4 S px 83 0.656439 4 S py
80 -0.576323 4 S py 88 0.504999 4 S px
84 0.470368 4 S pz 86 -0.460277 4 S py
81 -0.413066 4 S pz 87 -0.328137 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.735077D+01
MO Center= 9.5D-01, -7.4D-01, -8.8D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.221421 4 S py 80 -1.066832 4 S py
86 -0.891849 4 S py 89 0.722237 4 S py
82 -0.614041 4 S px 79 0.536512 4 S px
85 0.444443 4 S px 78 0.366385 4 S s
88 -0.336209 4 S px 92 -0.279844 4 S py
Vector 111 Occ=0.000000D+00 E= 1.754117D+01
MO Center= 9.4D-01, -7.4D-01, -8.8D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.304709 4 S pz 90 1.140022 4 S pz
81 -1.122950 4 S pz 87 -1.053681 4 S pz
94 -1.000658 4 S s 45 -0.988518 2 C s
49 0.829702 2 C s 78 0.763958 4 S s
82 -0.540531 4 S px 48 0.508902 2 C pz
Vector 112 Occ=0.000000D+00 E= 2.356375D+01
MO Center= 1.9D-01, -4.8D-01, 6.9D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.201708 2 C s 36 2.028013 2 C s
41 0.656966 2 C s 64 -0.607736 3 H s
49 0.532104 2 C s 94 -0.427154 4 S s
48 0.269311 2 C pz 46 0.210390 2 C px
78 0.199061 4 S s 52 -0.193184 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.585940D+01
MO Center= -1.5D+00, 2.4D-01, 7.9D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.066516 1 Cl py 8 3.037617 1 Cl py
14 -2.161829 1 Cl py 12 -1.203847 1 Cl pz
9 -1.192458 1 Cl pz 17 1.136733 1 Cl py
10 1.005266 1 Cl px 7 0.995724 1 Cl px
15 0.848121 1 Cl pz 13 -0.708098 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.593008D+01
MO Center= -1.5D+00, 2.3D-01, 7.9D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.217484 1 Cl pz 9 3.189214 1 Cl pz
15 -2.279961 1 Cl pz 18 1.218631 1 Cl pz
11 1.036425 1 Cl py 8 1.027300 1 Cl py
14 -0.734161 1 Cl py 10 0.692402 1 Cl px
7 0.686438 1 Cl px 21 -0.575861 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.683975D+01
MO Center= -1.5D+00, 2.2D-01, 7.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.302344 1 Cl px 10 3.302929 1 Cl px
13 -2.523615 1 Cl px 16 1.722063 1 Cl px
8 -1.208866 1 Cl py 11 -1.209015 1 Cl py
6 1.076010 1 Cl s 14 0.924434 1 Cl py
45 -0.912909 2 C s 46 0.643255 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884213D+02
MO Center= 9.5D-01, -7.4D-01, -8.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880114 4 S s 73 -1.538372 4 S s
75 -1.361808 4 S s 76 0.903158 4 S s
77 -0.394401 4 S s 78 0.201391 4 S s
94 -0.136592 4 S s 111 0.104881 5 H s
49 -0.076140 2 C s 96 -0.071461 4 S py
Vector 117 Occ=0.000000D+00 E= 2.150798D+02
MO Center= -1.5D+00, 2.3D-01, 7.9D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918533 1 Cl s 1 -1.542273 1 Cl s
3 -1.455900 1 Cl s 4 0.994573 1 Cl s
5 -0.467864 1 Cl s 22 -0.416307 1 Cl s
6 0.405089 1 Cl s 49 0.208514 2 C s
45 -0.166441 2 C s 50 -0.161637 2 C px
center of mass
--------------
x = -0.41818505 y = -0.48212212 z = 0.16759511
moments of inertia (a.u.)
------------------
263.147493953611 142.019977144041 231.757290547830
142.019977144041 572.128770346011 -88.002542898854
231.757290547830 -88.002542898854 431.536374022336
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.087339 7.095525 7.095525 -14.103712
1 0 1 0 0.984842 10.085534 10.085534 -19.186225
1 0 0 1 -0.108917 -2.915697 -2.915697 5.722478
2 2 0 0 -33.513619 -112.012214 -112.012214 190.510809
2 1 1 0 1.661846 31.567342 31.567342 -61.472838
2 1 0 1 2.908666 60.004966 60.004966 -117.101266
2 0 2 0 -31.959985 -36.165486 -36.165486 40.370987
2 0 1 1 0.836957 -19.330579 -19.330579 39.498114
2 0 0 2 -32.574402 -70.962868 -70.962868 109.351335
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.810146 0.442911 1.490001 0.006062 -0.000185 0.006020
2 C 0.352835 -0.919736 1.297689 -0.020428 0.008198 -0.006682
3 H 1.478880 0.299519 2.558624 0.002587 -0.001972 0.006278
4 S 1.790894 -1.395799 -1.672251 0.019404 -0.008389 -0.002613
5 H 1.418567 0.835969 -3.196289 -0.007625 0.002347 -0.003003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.69 |
----------------------------------------
| WALL | 0.00 | 4.69 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -897.30887764 -8.1D-03 0.01095 0.00597 0.08665 0.17664 312.8
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 1.82533 -0.00530
2 Stretch 2 3 1.10299 0.00404
3 Stretch 2 4 1.76425 0.01095
4 Stretch 4 5 1.44361 0.00464
5 Bend 1 2 3 103.33077 -0.00293
6 Bend 1 2 4 120.10583 0.00959
7 Bend 2 4 5 108.78258 -0.00373
8 Bend 3 2 4 112.91754 0.00120
9 Torsion 1 2 4 5 45.04516 -0.00195
10 Torsion 3 2 4 5 -77.26489 -0.00717
Restricting large step in mode 1 eval= 1.1D-03 step= 8.6D+00 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 312.9
Time prior to 1st pass: 312.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3078887021 -1.02D+03 3.16D-03 1.26D-02 313.6
d= 0,ls=0.0,diis 2 -897.3104824482 -2.59D-03 3.05D-03 4.03D-03 314.4
d= 0,ls=0.0,diis 3 -897.3094734296 1.01D-03 2.22D-03 1.08D-02 315.1
d= 0,ls=0.0,diis 4 -897.3109913639 -1.52D-03 4.86D-04 3.89D-04 315.8
d= 0,ls=0.0,diis 5 -897.3110567122 -6.53D-05 4.70D-05 3.82D-06 316.5
d= 0,ls=0.0,diis 6 -897.3110572101 -4.98D-07 1.50D-05 7.36D-07 317.3
d= 0,ls=0.0,diis 7 -897.3110573149 -1.05D-07 3.58D-06 5.71D-08 318.0
Total DFT energy = -897.311057314875
One electron energy = -1499.602630338408
Coulomb energy = 534.948747344154
Exchange-Corr. energy = -59.812580772938
Nuclear repulsion energy = 127.155406452317
Numeric. integr. density = 42.000005313952
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004933D+02
MO Center= -1.5D+00, 2.1D-01, 7.1D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653733 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.784681D+01
MO Center= 8.8D-01, -7.2D-01, -8.7D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654016 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.719555D+00
MO Center= 2.0D-01, -5.0D-01, 7.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563378 2 C s 37 0.462619 2 C s
Vector 4 Occ=2.000000D+00 E=-8.985407D+00
MO Center= -1.5D+00, 2.1D-01, 7.1D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610364 1 Cl s 3 0.496143 1 Cl s
2 -0.326366 1 Cl s 1 -0.121767 1 Cl s
5 0.062470 1 Cl s 6 -0.029891 1 Cl s
22 0.027701 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.479470D+00
MO Center= 8.8D-01, -7.2D-01, -8.6D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593108 4 S s 75 0.515668 4 S s
74 -0.319539 4 S s 73 -0.119593 4 S s
77 0.057035 4 S s
Vector 6 Occ=2.000000D+00 E=-6.811047D+00
MO Center= -1.5D+00, 2.1D-01, 7.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.128776 1 Cl px 8 -0.492542 1 Cl py
10 0.304517 1 Cl px 11 -0.132875 1 Cl py
13 0.050120 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.801762D+00
MO Center= -1.5D+00, 2.1D-01, 7.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.225111 1 Cl pz 12 0.330418 1 Cl pz
8 0.126203 1 Cl py 15 0.053987 1 Cl pz
11 0.034038 1 Cl py 7 0.031469 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.801464D+00
MO Center= -1.5D+00, 2.1D-01, 7.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.122152 1 Cl py 7 0.492115 1 Cl px
11 0.302645 1 Cl py 10 0.132725 1 Cl px
9 -0.128243 1 Cl pz 14 0.049429 1 Cl py
12 -0.034587 1 Cl pz
Vector 9 Occ=2.000000D+00 E=-5.502879D+00
MO Center= 8.8D-01, -7.2D-01, -8.6D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.572513 4 S pz 83 -0.399818 4 S py
81 0.305971 4 S pz 80 -0.213604 4 S py
82 -0.108172 4 S px 79 -0.057824 4 S px
87 0.050856 4 S pz 86 -0.034933 4 S py
Vector 10 Occ=2.000000D+00 E=-5.497071D+00
MO Center= 8.8D-01, -7.2D-01, -8.7D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.535023 4 S py 82 -0.343568 4 S px
84 0.308470 4 S pz 80 0.285979 4 S py
79 -0.183669 4 S px 81 0.164950 4 S pz
86 0.046355 4 S py 85 -0.029992 4 S px
87 0.027269 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.491566D+00
MO Center= 8.8D-01, -7.2D-01, -8.7D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.608182 4 S px 79 0.325191 4 S px
84 0.276324 4 S pz 83 0.231216 4 S py
81 0.147761 4 S pz 80 0.123626 4 S py
85 0.052075 4 S px
Vector 12 Occ=2.000000D+00 E=-5.782710D-01
MO Center= -9.1D-01, 2.0D-02, 6.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.515056 1 Cl s 6 0.487232 1 Cl s
4 -0.343333 1 Cl s 41 0.210594 2 C s
3 -0.186149 1 Cl s 77 0.153636 4 S s
22 -0.100724 1 Cl s 78 0.094216 4 S s
2 0.091839 1 Cl s 76 -0.088137 4 S s
Vector 13 Occ=2.000000D+00 E=-4.819717D-01
MO Center= 3.4D-01, -3.9D-01, -3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.528800 4 S s 78 0.325185 4 S s
76 -0.295137 4 S s 5 -0.277734 1 Cl s
6 -0.265242 1 Cl s 4 0.180560 1 Cl s
75 -0.175103 4 S s 41 0.167957 2 C s
45 0.098820 2 C s 3 0.098036 1 Cl s
Vector 14 Occ=2.000000D+00 E=-3.343581D-01
MO Center= 2.1D-01, -1.6D-01, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.346722 2 C s 77 -0.297095 4 S s
45 0.238249 2 C s 78 -0.226052 4 S s
6 -0.215867 1 Cl s 5 -0.195318 1 Cl s
76 0.161443 4 S s 64 0.148894 3 H s
90 0.144803 4 S pz 16 0.141695 1 Cl px
Vector 15 Occ=2.000000D+00 E=-2.011367D-01
MO Center= 4.2D-01, -2.6D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.277504 4 S pz 89 -0.188625 4 S py
109 -0.177463 5 H s 44 -0.162603 2 C pz
87 0.146780 4 S pz 16 -0.129455 1 Cl px
43 -0.123093 2 C py 108 -0.115805 5 H s
40 -0.111994 2 C pz 64 -0.106250 3 H s
Vector 16 Occ=2.000000D+00 E=-1.871259D-01
MO Center= -5.1D-01, -3.7D-02, 6.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.304266 1 Cl px 42 -0.223949 2 C px
17 -0.210030 1 Cl py 7 -0.196183 1 Cl px
19 0.150077 1 Cl px 38 -0.145275 2 C px
13 0.143623 1 Cl px 64 -0.143918 3 H s
6 -0.133016 1 Cl s 8 0.133466 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.268927D-01
MO Center= -2.8D-01, -2.9D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.309299 1 Cl pz 89 -0.239419 4 S py
17 -0.205945 1 Cl py 78 0.197976 4 S s
9 -0.192982 1 Cl pz 21 0.184437 1 Cl pz
77 0.154790 4 S s 15 0.141492 1 Cl pz
88 0.136945 4 S px 8 0.128792 1 Cl py
Vector 18 Occ=2.000000D+00 E=-9.421126D-02
MO Center= -9.0D-01, -2.0D-02, 3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.392010 1 Cl py 16 0.285441 1 Cl px
20 0.253525 1 Cl py 8 -0.242151 1 Cl py
19 0.184354 1 Cl px 78 0.181325 4 S s
7 -0.179569 1 Cl px 14 0.179280 1 Cl py
89 -0.173740 4 S py 13 0.134520 1 Cl px
Vector 19 Occ=2.000000D+00 E=-6.656684D-02
MO Center= -5.3D-01, -1.6D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.436363 1 Cl pz 21 0.307706 1 Cl pz
9 -0.269924 1 Cl pz 89 0.213643 4 S py
15 0.202762 1 Cl pz 90 0.174259 4 S pz
78 -0.136494 4 S s 88 -0.125246 4 S px
44 -0.119555 2 C pz 86 0.111912 4 S py
Vector 20 Occ=2.000000D+00 E=-2.677467D-02
MO Center= 6.8D-01, -5.8D-01, -6.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.459623 4 S px 91 0.285202 4 S px
85 0.222458 4 S px 90 0.200673 4 S pz
89 0.165643 4 S py 82 -0.155526 4 S px
17 -0.127624 1 Cl py 93 0.125299 4 S pz
16 0.110862 1 Cl px 45 -0.108512 2 C s
Vector 21 Occ=2.000000D+00 E= 3.738642D-02
MO Center= 1.2D-01, -4.9D-01, 3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.309886 2 C s 47 -0.303307 2 C py
111 0.300494 5 H s 51 -0.290663 2 C py
43 -0.277075 2 C py 49 -0.239517 2 C s
94 -0.233551 4 S s 110 0.229718 5 H s
22 0.199106 1 Cl s 78 -0.198839 4 S s
Vector 22 Occ=0.000000D+00 E= 1.139390D-01
MO Center= 1.1D+00, 8.1D-01, -1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.740790 4 S s 111 -2.678407 5 H s
66 -1.384490 3 H s 96 0.979745 4 S py
52 0.607449 2 C pz 95 -0.487412 4 S px
49 0.221492 2 C s 50 0.205852 2 C px
45 0.191292 2 C s 77 0.180257 4 S s
Vector 23 Occ=0.000000D+00 E= 1.292023D-01
MO Center= 1.3D+00, 4.0D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.128614 2 C s 66 -3.523253 3 H s
94 -3.186440 4 S s 111 1.567131 5 H s
51 1.138937 2 C py 22 -0.960652 1 Cl s
96 -0.825520 4 S py 50 0.619206 2 C px
97 -0.593143 4 S pz 23 -0.390296 1 Cl px
Vector 24 Occ=0.000000D+00 E= 1.426688D-01
MO Center= -2.0D+00, 5.3D-01, 7.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.288809 2 C s 22 3.180084 1 Cl s
23 1.899439 1 Cl px 50 1.710283 2 C px
24 -0.885063 1 Cl py 51 -0.518543 2 C py
66 -0.434149 3 H s 94 -0.289245 4 S s
111 0.266222 5 H s 110 0.264748 5 H s
Vector 25 Occ=0.000000D+00 E= 1.569261D-01
MO Center= 1.3D+00, -3.5D-01, -1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.080932 4 S pz 66 1.994302 3 H s
111 -1.570640 5 H s 95 1.510374 4 S px
22 1.482343 1 Cl s 94 -1.281540 4 S s
52 -1.024137 2 C pz 51 -0.971277 2 C py
23 0.769676 1 Cl px 91 -0.558441 4 S px
Vector 26 Occ=0.000000D+00 E= 1.705743D-01
MO Center= 2.5D-01, -1.4D+00, -7.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.191070 4 S s 49 -2.013613 2 C s
52 1.711761 2 C pz 96 -1.490893 4 S py
66 -1.285871 3 H s 95 -1.039193 4 S px
92 0.876783 4 S py 97 0.792311 4 S pz
51 0.642015 2 C py 22 0.477318 1 Cl s
Vector 27 Occ=0.000000D+00 E= 1.852956D-01
MO Center= 1.4D+00, -9.1D-01, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.592729 4 S pz 94 3.524206 4 S s
66 -2.418925 3 H s 49 -2.217187 2 C s
111 1.759893 5 H s 52 1.589874 2 C pz
50 -1.158231 2 C px 95 0.904347 4 S px
51 0.842490 2 C py 22 -0.822765 1 Cl s
Vector 28 Occ=0.000000D+00 E= 2.043724D-01
MO Center= -2.7D-01, -2.5D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.065045 2 C s 94 -3.679048 4 S s
52 -1.779721 2 C pz 22 -1.740388 1 Cl s
96 -1.732737 4 S py 24 1.174171 1 Cl py
66 0.910451 3 H s 51 0.773793 2 C py
110 0.637735 5 H s 50 -0.558659 2 C px
Vector 29 Occ=0.000000D+00 E= 2.091836D-01
MO Center= -9.5D-01, 2.4D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.671917 4 S s 111 -1.359602 5 H s
25 1.313591 1 Cl pz 49 0.977385 2 C s
110 0.980349 5 H s 78 -0.832153 4 S s
66 -0.789692 3 H s 22 -0.638872 1 Cl s
50 -0.626461 2 C px 96 0.629263 4 S py
Vector 30 Occ=0.000000D+00 E= 2.150260D-01
MO Center= -6.3D-01, -1.4D-01, 5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.300626 5 H s 97 1.595527 4 S pz
94 -1.534544 4 S s 96 -1.421397 4 S py
23 1.032399 1 Cl px 25 0.854743 1 Cl pz
50 -0.827224 2 C px 66 -0.768376 3 H s
49 -0.711279 2 C s 78 0.642498 4 S s
Vector 31 Occ=0.000000D+00 E= 2.210075D-01
MO Center= -6.6D-01, -1.3D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.066132 4 S s 22 2.766219 1 Cl s
52 2.100446 2 C pz 49 -2.059854 2 C s
66 -1.918979 3 H s 24 1.191716 1 Cl py
111 -1.153103 5 H s 50 1.009987 2 C px
96 1.004650 4 S py 51 -0.971910 2 C py
Vector 32 Occ=0.000000D+00 E= 2.249115D-01
MO Center= 1.1D+00, -7.0D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.094249 2 C s 22 -4.038642 1 Cl s
50 -2.353129 2 C px 51 2.040373 2 C py
95 1.234600 4 S px 66 -1.070311 3 H s
23 -0.993885 1 Cl px 45 -0.921888 2 C s
110 -0.775832 5 H s 96 -0.525545 4 S py
Vector 33 Occ=0.000000D+00 E= 2.399356D-01
MO Center= -1.2D-01, -5.4D-02, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 11.602088 4 S s 49 -7.658391 2 C s
52 4.264174 2 C pz 111 -3.681992 5 H s
96 2.248794 4 S py 50 -2.080106 2 C px
25 -1.243384 1 Cl pz 93 1.217913 4 S pz
23 0.975029 1 Cl px 110 0.884870 5 H s
Vector 34 Occ=0.000000D+00 E= 2.473980D-01
MO Center= 1.4D-01, -4.8D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.657405 2 C s 94 -8.670547 4 S s
51 3.080285 2 C py 22 -2.808071 1 Cl s
96 -2.748411 4 S py 111 2.537204 5 H s
66 -1.784566 3 H s 95 1.484143 4 S px
23 -1.472254 1 Cl px 110 1.456697 5 H s
Vector 35 Occ=0.000000D+00 E= 2.546533D-01
MO Center= -3.7D-01, -6.7D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.685882 2 C s 94 -7.186113 4 S s
22 -3.962017 1 Cl s 50 -3.008503 2 C px
66 2.676582 3 H s 95 2.019317 4 S px
52 -2.008154 2 C pz 25 -1.411282 1 Cl pz
97 -1.168121 4 S pz 23 -0.997788 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.776658D-01
MO Center= 8.1D-01, 2.3D-02, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.982017 2 C s 66 -6.163671 3 H s
51 3.614226 2 C py 97 2.284323 4 S pz
52 2.186026 2 C pz 93 -1.890574 4 S pz
111 1.873388 5 H s 22 -1.541744 1 Cl s
96 -1.348434 4 S py 78 -1.051044 4 S s
Vector 37 Occ=0.000000D+00 E= 2.806781D-01
MO Center= 5.9D-01, -9.2D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.488301 2 C s 94 -9.070105 4 S s
22 -4.792832 1 Cl s 97 -4.093949 4 S pz
52 -3.602135 2 C pz 23 -1.427769 1 Cl px
111 -1.399401 5 H s 45 -1.196866 2 C s
24 1.084679 1 Cl py 95 1.057476 4 S px
Vector 38 Occ=0.000000D+00 E= 3.098720D-01
MO Center= -7.5D-01, -1.6D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.279764 1 Cl s 94 -9.918585 4 S s
50 5.273818 2 C px 23 3.928393 1 Cl px
52 -3.556515 2 C pz 97 -3.163173 4 S pz
49 -3.104005 2 C s 51 -2.864084 2 C py
66 1.888730 3 H s 24 -1.746951 1 Cl py
Vector 39 Occ=0.000000D+00 E= 3.367723D-01
MO Center= 6.6D-01, 1.3D-01, 7.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.416076 2 C s 94 -5.535429 4 S s
22 -5.330996 1 Cl s 65 -4.986993 3 H s
51 2.829428 2 C py 45 1.763507 2 C s
66 -1.643432 3 H s 23 -1.617924 1 Cl px
97 -1.505661 4 S pz 52 -1.362221 2 C pz
Vector 40 Occ=0.000000D+00 E= 4.556040D-01
MO Center= 9.0D-01, -9.0D-01, -1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.024384 4 S pz 92 1.857476 4 S py
94 1.644623 4 S s 49 1.365066 2 C s
22 -1.209586 1 Cl s 91 -1.160753 4 S px
65 -1.124626 3 H s 52 1.109156 2 C pz
97 -1.070115 4 S pz 110 -0.995330 5 H s
Vector 41 Occ=0.000000D+00 E= 4.621309D-01
MO Center= 9.2D-01, -1.1D+00, -6.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.261289 4 S s 49 -2.394520 2 C s
96 2.264977 4 S py 92 -2.121293 4 S py
93 2.081736 4 S pz 111 -1.636986 5 H s
97 -1.346173 4 S pz 52 0.970992 2 C pz
95 -0.901814 4 S px 91 0.856336 4 S px
Vector 42 Occ=0.000000D+00 E= 4.701929D-01
MO Center= 7.5D-01, -6.3D-01, -8.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.935699 4 S s 91 -2.191182 4 S px
96 1.414683 4 S py 92 -1.303606 4 S py
95 1.286310 4 S px 49 -1.156058 2 C s
66 -1.108445 3 H s 52 0.980392 2 C pz
88 0.723624 4 S px 19 -0.695104 1 Cl px
Vector 43 Occ=0.000000D+00 E= 4.827720D-01
MO Center= 4.7D-02, -3.8D-02, -5.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.194925 5 H s 94 -1.855729 4 S s
49 1.592972 2 C s 22 -1.556439 1 Cl s
95 1.116852 4 S px 91 -1.029515 4 S px
23 -0.954253 1 Cl px 66 0.925541 3 H s
50 -0.880558 2 C px 109 -0.642340 5 H s
Vector 44 Occ=0.000000D+00 E= 5.159123D-01
MO Center= 6.6D-01, -5.3D-01, -5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.810421 1 Cl s 50 1.620567 2 C px
65 -1.073889 3 H s 66 -0.652023 3 H s
52 0.484791 2 C pz 91 -0.442355 4 S px
49 -0.408088 2 C s 103 0.381596 4 S d -2
106 0.375556 4 S d 1 45 0.368823 2 C s
Vector 45 Occ=0.000000D+00 E= 5.279129D-01
MO Center= -3.4D-01, 9.2D-02, -1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.065080 2 C s 22 -2.821178 1 Cl s
110 -2.147715 5 H s 23 -1.540941 1 Cl px
93 -1.506652 4 S pz 66 -1.304876 3 H s
19 1.239205 1 Cl px 94 -1.231047 4 S s
65 -1.190778 3 H s 51 0.914764 2 C py
Vector 46 Occ=0.000000D+00 E= 5.473559D-01
MO Center= -1.8D-01, -2.8D-01, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.059129 5 H s 93 1.341554 4 S pz
49 1.270744 2 C s 19 -1.024681 1 Cl px
92 -0.948113 4 S py 22 -0.845114 1 Cl s
97 -0.843276 4 S pz 111 -0.761062 5 H s
94 -0.701257 4 S s 50 -0.651256 2 C px
Vector 47 Occ=0.000000D+00 E= 5.668781D-01
MO Center= -6.6D-01, 1.3D-01, 4.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.345525 2 C s 22 -2.612138 1 Cl s
94 -2.609875 4 S s 93 -2.165608 4 S pz
45 1.950882 2 C s 65 -1.914931 3 H s
51 1.864592 2 C py 66 -1.717716 3 H s
111 1.547748 5 H s 19 -1.436019 1 Cl px
Vector 48 Occ=0.000000D+00 E= 5.715280D-01
MO Center= -4.8D-01, -2.2D-01, 2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.278918 2 C s 94 -2.452801 4 S s
51 2.060584 2 C py 65 -1.977559 3 H s
66 -1.760939 3 H s 22 -1.376612 1 Cl s
19 1.268424 1 Cl px 23 -1.216439 1 Cl px
96 -0.819339 4 S py 110 0.816238 5 H s
Vector 49 Occ=0.000000D+00 E= 5.893038D-01
MO Center= -9.1D-01, 1.3D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.565237 2 C s 94 -4.013549 4 S s
22 -2.325903 1 Cl s 65 -1.762032 3 H s
52 -1.419082 2 C pz 51 1.341723 2 C py
21 -1.219591 1 Cl pz 48 1.129674 2 C pz
25 1.062271 1 Cl pz 66 -1.026681 3 H s
Vector 50 Occ=0.000000D+00 E= 6.053378D-01
MO Center= -1.3D+00, 2.6D-01, 8.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.704983 1 Cl py 49 1.302097 2 C s
24 -0.999342 1 Cl py 22 -0.858095 1 Cl s
17 -0.738595 1 Cl py 94 -0.647535 4 S s
23 -0.543087 1 Cl px 110 0.535703 5 H s
32 0.514002 1 Cl d -1 78 -0.407480 4 S s
Vector 51 Occ=0.000000D+00 E= 6.121125D-01
MO Center= -1.1D+00, 5.3D-02, 8.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.970517 4 S s 66 -1.594482 3 H s
21 -1.482612 1 Cl pz 97 1.303755 4 S pz
52 1.205415 2 C pz 45 1.162290 2 C s
93 -0.997402 4 S pz 25 0.976712 1 Cl pz
65 -0.979962 3 H s 111 0.853072 5 H s
Vector 52 Occ=0.000000D+00 E= 6.187780D-01
MO Center= -8.3D-01, 2.0D-02, 2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.201913 1 Cl py 110 1.120631 5 H s
94 1.050058 4 S s 111 -0.909655 5 H s
92 -0.824995 4 S py 93 0.679538 4 S pz
24 -0.667926 1 Cl py 78 -0.654269 4 S s
22 -0.558069 1 Cl s 96 0.556961 4 S py
Vector 53 Occ=0.000000D+00 E= 6.525376D-01
MO Center= -4.5D-01, -2.5D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.044272 4 S s 22 -2.461769 1 Cl s
46 -1.958145 2 C px 93 1.530468 4 S pz
111 -1.511122 5 H s 19 -1.419144 1 Cl px
49 0.889208 2 C s 48 0.754006 2 C pz
96 0.730839 4 S py 21 0.644603 1 Cl pz
Vector 54 Occ=0.000000D+00 E= 6.955900D-01
MO Center= 3.2D-01, -3.1D-01, 9.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.597422 2 C s 65 -2.294520 3 H s
45 1.977771 2 C s 22 -1.753922 1 Cl s
48 -1.242518 2 C pz 78 -1.209684 4 S s
66 -1.084569 3 H s 94 -0.934256 4 S s
51 0.878225 2 C py 47 0.796968 2 C py
Vector 55 Occ=0.000000D+00 E= 7.127131D-01
MO Center= 5.4D-01, -1.8D-01, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.443820 4 S s 65 2.111176 3 H s
49 -1.939222 2 C s 46 -1.764975 2 C px
94 -1.606945 4 S s 111 1.379980 5 H s
110 -1.120460 5 H s 77 -1.108445 4 S s
51 -0.939872 2 C py 45 -0.745263 2 C s
Vector 56 Occ=0.000000D+00 E= 7.251917D-01
MO Center= 6.0D-01, -6.3D-02, 9.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.275876 2 C s 94 -4.587823 4 S s
65 -4.212543 3 H s 48 2.453737 2 C pz
45 2.254177 2 C s 52 -1.866050 2 C pz
47 1.788943 2 C py 66 1.795283 3 H s
97 -1.537949 4 S pz 46 1.345714 2 C px
Vector 57 Occ=0.000000D+00 E= 7.754554D-01
MO Center= -3.9D-01, -1.1D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.550379 2 C pz 78 1.424085 4 S s
22 -1.240295 1 Cl s 21 -1.071280 1 Cl pz
46 -1.064826 2 C px 93 0.944782 4 S pz
47 0.862775 2 C py 66 0.840653 3 H s
45 0.744741 2 C s 65 -0.668364 3 H s
Vector 58 Occ=0.000000D+00 E= 8.300837D-01
MO Center= 4.2D-01, -9.7D-01, 3.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.284677 2 C s 78 -1.902685 4 S s
97 -1.774283 4 S pz 22 -1.605589 1 Cl s
111 -1.452861 5 H s 45 -1.406322 2 C s
47 1.382060 2 C py 96 1.349912 4 S py
92 -1.276405 4 S py 94 -1.025763 4 S s
Vector 59 Occ=0.000000D+00 E= 8.578208D-01
MO Center= -2.1D-01, -7.1D-02, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.470563 1 Cl s 94 -3.287401 4 S s
78 2.093621 4 S s 50 1.764458 2 C px
45 -1.505731 2 C s 46 -1.326977 2 C px
97 -1.265256 4 S pz 52 -1.193727 2 C pz
51 -1.176041 2 C py 6 -1.103663 1 Cl s
Vector 60 Occ=0.000000D+00 E= 8.677385D-01
MO Center= 1.5D-01, -3.4D-01, 6.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.801696 2 C py 22 1.789527 1 Cl s
64 1.710543 3 H s 66 -1.476409 3 H s
45 -1.432715 2 C s 78 -1.340677 4 S s
50 1.319668 2 C px 94 1.225680 4 S s
46 -1.070840 2 C px 77 0.885560 4 S s
Vector 61 Occ=0.000000D+00 E= 8.985800D-01
MO Center= 2.9D-01, 4.0D-02, 5.1D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.014473 2 C s 22 -1.627288 1 Cl s
94 -1.504553 4 S s 45 -1.256625 2 C s
64 0.916261 3 H s 47 -0.847415 2 C py
48 -0.797305 2 C pz 41 0.698513 2 C s
65 0.660858 3 H s 93 -0.605754 4 S pz
Vector 62 Occ=0.000000D+00 E= 9.482377D-01
MO Center= 7.5D-01, 4.1D-02, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.974057 2 C s 94 -2.787965 4 S s
78 1.624705 4 S s 45 -1.279206 2 C s
115 -0.953218 5 H px 22 -0.902103 1 Cl s
52 -0.818862 2 C pz 97 -0.779765 4 S pz
77 -0.729871 4 S s 93 0.588933 4 S pz
Vector 63 Occ=0.000000D+00 E= 9.662119D-01
MO Center= 7.0D-01, -5.7D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.688263 2 C s 78 -2.470050 4 S s
94 -1.543320 4 S s 77 1.354558 4 S s
52 -1.029521 2 C pz 110 0.833328 5 H s
111 -0.792745 5 H s 50 0.736656 2 C px
41 0.631878 2 C s 97 -0.632823 4 S pz
Vector 64 Occ=0.000000D+00 E= 9.797438D-01
MO Center= 2.0D-01, -1.4D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.149690 4 S s 49 2.013511 2 C s
45 -1.933916 2 C s 46 -1.381356 2 C px
94 -1.363516 4 S s 64 1.041145 3 H s
77 -1.027597 4 S s 96 -0.694768 4 S py
93 0.671568 4 S pz 51 0.626508 2 C py
Vector 65 Occ=0.000000D+00 E= 1.050218D+00
MO Center= 5.8D-01, -1.9D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.578998 2 C s 45 -2.615789 2 C s
78 1.171976 4 S s 64 1.076833 3 H s
92 1.079802 4 S py 66 -1.027744 3 H s
22 -0.998029 1 Cl s 94 -0.941222 4 S s
47 -0.871314 2 C py 51 0.869511 2 C py
Vector 66 Occ=0.000000D+00 E= 1.085733D+00
MO Center= 2.4D-02, -4.6D-01, 2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.389792 2 C s 94 3.579409 4 S s
78 -3.527982 4 S s 22 -2.012491 1 Cl s
64 -1.840270 3 H s 49 -1.730256 2 C s
48 -1.573186 2 C pz 97 1.439347 4 S pz
41 -1.431533 2 C s 93 -1.161528 4 S pz
Vector 67 Occ=0.000000D+00 E= 1.197427D+00
MO Center= 1.8D-01, -2.1D-01, 5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.448356 2 C pz 6 1.142155 1 Cl s
22 -1.063294 1 Cl s 64 -1.061410 3 H s
59 0.970686 2 C d -1 46 0.724624 2 C px
50 -0.708469 2 C px 47 -0.676792 2 C py
5 -0.649184 1 Cl s 65 0.635339 3 H s
Vector 68 Occ=0.000000D+00 E= 1.243849D+00
MO Center= -5.9D-01, -7.2D-02, 6.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.822350 1 Cl s 49 -3.685402 2 C s
6 -2.472360 1 Cl s 5 2.052381 1 Cl s
64 -1.880863 3 H s 45 1.856127 2 C s
23 1.563902 1 Cl px 51 -1.022922 2 C py
19 -0.978774 1 Cl px 58 0.902975 2 C d -2
Vector 69 Occ=0.000000D+00 E= 1.327126D+00
MO Center= 2.5D-01, -2.8D-01, 6.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.450759 2 C s 22 -1.749971 1 Cl s
65 -1.203623 3 H s 61 1.179092 2 C d 1
46 1.082588 2 C px 72 0.922978 3 H pz
71 -0.884841 3 H py 60 -0.775836 2 C d 0
47 0.684172 2 C py 6 0.658385 1 Cl s
Vector 70 Occ=0.000000D+00 E= 1.364485D+00
MO Center= 4.4D-01, -8.3D-02, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.185789 2 C s 78 -2.974493 4 S s
6 -1.407519 1 Cl s 48 -1.375430 2 C pz
94 1.253660 4 S s 62 1.141854 2 C d 2
116 -1.143389 5 H py 89 -1.077953 4 S py
65 -1.048994 3 H s 110 1.042288 5 H s
Vector 71 Occ=0.000000D+00 E= 1.386789D+00
MO Center= 1.0D-01, -3.8D-01, 6.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.256913 2 C s 78 -2.867078 4 S s
48 -2.629875 2 C pz 90 -2.324060 4 S pz
93 -1.532074 4 S pz 60 1.495603 2 C d 0
6 -1.438900 1 Cl s 61 1.087736 2 C d 1
97 1.024838 4 S pz 66 -1.011953 3 H s
Vector 72 Occ=0.000000D+00 E= 1.418580D+00
MO Center= 4.4D-01, 2.1D-02, -5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.773433 4 S s 6 -2.109409 1 Cl s
110 -1.954198 5 H s 116 1.507095 5 H py
94 -1.324189 4 S s 109 -1.198630 5 H s
46 -1.166139 2 C px 49 1.134370 2 C s
89 1.129374 4 S py 117 -1.127935 5 H pz
Vector 73 Occ=0.000000D+00 E= 1.447741D+00
MO Center= -1.1D-01, -2.2D-01, 6.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.232682 1 Cl s 46 3.431871 2 C px
48 -1.837933 2 C pz 19 1.725295 1 Cl px
22 -1.635773 1 Cl s 47 -1.613638 2 C py
45 -1.581149 2 C s 5 -1.356850 1 Cl s
94 1.280691 4 S s 58 1.260217 2 C d -2
Vector 74 Occ=0.000000D+00 E= 1.607411D+00
MO Center= 7.1D-01, 1.2D-02, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.310797 3 H s 65 3.517251 3 H s
49 -3.259971 2 C s 45 -3.231594 2 C s
48 -2.245692 2 C pz 94 2.098457 4 S s
46 -1.786574 2 C px 47 -1.773966 2 C py
71 -1.742066 3 H py 70 -1.720410 3 H px
Vector 75 Occ=0.000000D+00 E= 1.851545D+00
MO Center= 8.3D-01, -7.3D-01, -8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.805609 4 S px 85 -1.503099 4 S px
91 -1.133780 4 S px 89 0.965131 4 S py
49 0.828561 2 C s 86 -0.769706 4 S py
66 -0.724943 3 H s 90 0.710004 4 S pz
87 -0.624068 4 S pz 95 0.573827 4 S px
Vector 76 Occ=0.000000D+00 E= 1.906494D+00
MO Center= 9.0D-01, -8.2D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.602951 4 S py 78 2.013201 4 S s
86 -1.672542 4 S py 48 1.199004 2 C pz
88 -1.198623 4 S px 94 -1.184694 4 S s
92 -1.015473 4 S py 109 -1.017899 5 H s
85 0.816623 4 S px 45 -0.701223 2 C s
Vector 77 Occ=0.000000D+00 E= 2.063998D+00
MO Center= 8.6D-01, -7.6D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.360923 4 S pz 94 -2.799966 4 S s
45 -2.287616 2 C s 49 1.891368 2 C s
78 1.818382 4 S s 87 -1.728524 4 S pz
48 1.590559 2 C pz 52 -1.121283 2 C pz
88 -1.068377 4 S px 93 -0.817048 4 S pz
Vector 78 Occ=0.000000D+00 E= 2.318879D+00
MO Center= 6.0D-01, -6.1D-01, -6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -0.778137 4 S d -2 22 0.732622 1 Cl s
49 -0.651441 2 C s 102 0.652825 4 S d 2
103 0.574056 4 S d -2 107 -0.493571 4 S d 2
15 0.445432 1 Cl pz 18 -0.431559 1 Cl pz
64 0.430851 3 H s 50 0.338817 2 C px
Vector 79 Occ=0.000000D+00 E= 2.337176D+00
MO Center= 2.1D-01, -4.2D-01, -3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.444677 4 S s 49 -1.099963 2 C s
17 -0.966255 1 Cl py 14 0.916880 1 Cl py
48 0.690033 2 C pz 109 -0.649142 5 H s
102 0.634881 4 S d 2 89 0.629381 4 S py
107 -0.605922 4 S d 2 64 -0.592445 3 H s
Vector 80 Occ=0.000000D+00 E= 2.367370D+00
MO Center= 2.0D-01, -4.8D-01, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.052316 1 Cl pz 15 0.990074 1 Cl pz
101 0.669559 4 S d 1 21 0.649995 1 Cl pz
106 -0.590039 4 S d 1 100 -0.532513 4 S d 0
49 -0.517908 2 C s 105 0.433527 4 S d 0
9 -0.391704 1 Cl pz 109 -0.390640 5 H s
Vector 81 Occ=0.000000D+00 E= 2.409099D+00
MO Center= -8.9D-01, -7.3D-02, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.747280 1 Cl py 14 -1.578366 1 Cl py
20 -1.019767 1 Cl py 94 0.647678 4 S s
49 -0.642216 2 C s 8 0.614695 1 Cl py
78 0.613905 4 S s 24 0.518267 1 Cl py
45 -0.447011 2 C s 16 0.405072 1 Cl px
Vector 82 Occ=0.000000D+00 E= 2.418057D+00
MO Center= -1.9D-01, -2.4D-01, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.337716 1 Cl pz 15 -1.203292 1 Cl pz
49 -0.859987 2 C s 21 -0.811562 1 Cl pz
104 0.759206 4 S d -1 94 0.723013 4 S s
109 0.711203 5 H s 99 -0.660003 4 S d -1
47 -0.482147 2 C py 9 0.467671 1 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.442778D+00
MO Center= -2.8D-01, -2.5D-01, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.046443 5 H s 18 1.025914 1 Cl pz
49 -1.007454 2 C s 16 0.917011 1 Cl px
15 -0.895910 1 Cl pz 104 -0.878507 4 S d -1
13 -0.767922 1 Cl px 99 0.630223 4 S d -1
21 -0.590718 1 Cl pz 94 0.528026 4 S s
Vector 84 Occ=0.000000D+00 E= 2.482714D+00
MO Center= -1.2D+00, 1.3D-01, 5.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.789276 1 Cl d -1 16 0.607875 1 Cl px
64 -0.565977 3 H s 32 -0.512320 1 Cl d -1
13 -0.495108 1 Cl px 46 0.487037 2 C px
28 -0.473279 1 Cl d 0 66 0.438661 3 H s
49 -0.409675 2 C s 29 -0.373777 1 Cl d 1
Vector 85 Occ=0.000000D+00 E= 2.490991D+00
MO Center= -1.3D+00, 1.7D-01, 5.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.780902 2 C s 94 -1.210113 4 S s
16 1.112157 1 Cl px 22 -0.951624 1 Cl s
13 -0.875546 1 Cl px 28 -0.696262 1 Cl d 0
46 0.652219 2 C px 27 -0.565206 1 Cl d -1
109 -0.510597 5 H s 6 0.506971 1 Cl s
Vector 86 Occ=0.000000D+00 E= 2.519715D+00
MO Center= -4.1D-01, -1.9D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.192345 2 C px 16 1.067139 1 Cl px
45 0.962071 2 C s 90 -0.949462 4 S pz
94 0.893308 4 S s 105 -0.896076 4 S d 0
13 -0.819358 1 Cl px 22 -0.798994 1 Cl s
18 -0.679285 1 Cl pz 100 0.673717 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.594075D+00
MO Center= -3.5D-01, -7.5D-02, 1.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.708152 4 S pz 109 1.542037 5 H s
45 -1.469869 2 C s 94 1.054255 4 S s
78 0.881997 4 S s 49 -0.736964 2 C s
105 0.722869 4 S d 0 48 0.712790 2 C pz
106 0.691840 4 S d 1 26 -0.655258 1 Cl d -2
Vector 88 Occ=0.000000D+00 E= 2.614209D+00
MO Center= -1.3D+00, 1.2D-01, 6.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.710974 2 C s 22 -0.871284 1 Cl s
30 0.674446 1 Cl d 2 109 0.631679 5 H s
29 0.605324 1 Cl d 1 35 -0.566333 1 Cl d 2
34 -0.514739 1 Cl d 1 26 0.503498 1 Cl d -2
47 0.451954 2 C py 31 -0.445979 1 Cl d -2
Vector 89 Occ=0.000000D+00 E= 2.643078D+00
MO Center= -8.5D-01, -6.5D-02, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 -1.429489 2 C pz 45 1.368754 2 C s
90 -1.352729 4 S pz 49 -1.337623 2 C s
78 -1.257737 4 S s 94 1.230690 4 S s
29 0.710612 1 Cl d 1 34 -0.655198 1 Cl d 1
93 -0.657782 4 S pz 97 0.610324 4 S pz
Vector 90 Occ=0.000000D+00 E= 2.762002D+00
MO Center= 4.2D-02, 2.3D-02, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.766697 5 H s 45 1.681954 2 C s
78 -1.583472 4 S s 108 -1.023605 5 H s
94 0.994527 4 S s 6 -0.956971 1 Cl s
110 -0.944425 5 H s 48 -0.935972 2 C pz
64 0.816159 3 H s 46 -0.697253 2 C px
Vector 91 Occ=0.000000D+00 E= 2.774879D+00
MO Center= -6.6D-02, 1.4D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.577720 5 H s 6 1.241576 1 Cl s
49 -1.142473 2 C s 108 -1.144743 5 H s
46 1.136318 2 C px 78 -1.128648 4 S s
89 -0.979781 4 S py 94 0.938714 4 S s
110 -0.911980 5 H s 64 -0.790122 3 H s
Vector 92 Occ=0.000000D+00 E= 2.838076D+00
MO Center= 5.3D-01, -6.4D-02, 9.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.031054 3 H s 45 -3.412867 2 C s
49 2.811394 2 C s 47 -1.711469 2 C py
63 -1.442743 3 H s 51 1.145938 2 C py
66 -1.101142 3 H s 78 0.886266 4 S s
94 -0.863075 4 S s 6 0.828719 1 Cl s
Vector 93 Occ=0.000000D+00 E= 3.043930D+00
MO Center= 1.7D-01, -4.2D-01, 6.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.251784 2 C s 49 -2.743180 2 C s
64 -2.305714 3 H s 78 -2.193216 4 S s
90 -1.767827 4 S pz 94 1.758710 4 S s
6 -1.503845 1 Cl s 43 1.432401 2 C py
16 -1.068087 1 Cl px 39 -0.827859 2 C py
Vector 94 Occ=0.000000D+00 E= 3.283071D+00
MO Center= 1.1D-01, -3.8D-01, 6.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.956334 1 Cl s 16 1.513338 1 Cl px
42 1.271054 2 C px 44 -1.038887 2 C pz
46 1.003241 2 C px 90 -1.007743 4 S pz
45 -0.968637 2 C s 38 -0.825320 2 C px
43 -0.823681 2 C py 78 -0.827316 4 S s
Vector 95 Occ=0.000000D+00 E= 3.326898D+00
MO Center= 3.0D-01, -3.8D-01, 8.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.881741 3 H s 45 -1.667245 2 C s
44 -0.877597 2 C pz 42 -0.813114 2 C px
49 0.800257 2 C s 61 0.767856 2 C d 1
59 -0.753920 2 C d -1 43 -0.682263 2 C py
58 -0.647497 2 C d -2 54 0.506024 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.459907D+00
MO Center= 2.5D-01, -4.0D-01, 7.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.308689 3 H s 44 -1.769788 2 C pz
42 -1.507806 2 C px 43 -1.237214 2 C py
71 -0.967829 3 H py 6 -0.931585 1 Cl s
45 -0.881270 2 C s 65 0.869552 3 H s
40 0.859013 2 C pz 70 -0.847927 3 H px
Vector 97 Occ=0.000000D+00 E= 3.501788D+00
MO Center= 2.5D-01, -4.1D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.172259 2 C s 64 1.939281 3 H s
48 -0.969265 2 C pz 58 -0.858770 2 C d -2
45 -0.769020 2 C s 53 0.744042 2 C d -2
66 -0.666727 3 H s 46 -0.654838 2 C px
60 0.613462 2 C d 0 55 -0.604953 2 C d 0
Vector 98 Occ=0.000000D+00 E= 3.549518D+00
MO Center= 1.8D-01, -4.2D-01, 7.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.821597 1 Cl s 48 -0.806111 2 C pz
64 0.809482 3 H s 90 -0.743802 4 S pz
16 0.718088 1 Cl px 59 -0.718240 2 C d -1
54 0.695585 2 C d -1 42 0.608459 2 C px
78 -0.600169 4 S s 57 -0.570081 2 C d 2
Vector 99 Occ=0.000000D+00 E= 3.591158D+00
MO Center= 1.5D-01, -4.4D-01, 7.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.187036 2 C s 6 1.080280 1 Cl s
46 1.048627 2 C px 64 -0.867759 3 H s
56 -0.837926 2 C d 1 16 0.826957 1 Cl px
42 0.808931 2 C px 22 -0.711580 1 Cl s
61 0.670655 2 C d 1 65 -0.626278 3 H s
Vector 100 Occ=0.000000D+00 E= 3.682334D+00
MO Center= 1.4D-01, -4.5D-01, 7.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.450559 4 S s 48 1.062909 2 C pz
60 -0.918264 2 C d 0 55 0.906538 2 C d 0
94 -0.850603 4 S s 46 -0.710839 2 C px
49 0.646518 2 C s 61 -0.505943 2 C d 1
53 0.494219 2 C d -2 45 -0.424218 2 C s
Vector 101 Occ=0.000000D+00 E= 3.878286D+00
MO Center= 7.5D-01, 4.5D-01, -1.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.106573 5 H px 49 0.759506 2 C s
115 -0.715810 5 H px 22 -0.654208 1 Cl s
114 0.405757 5 H pz 113 0.388945 5 H py
117 -0.265447 5 H pz 116 -0.252299 5 H py
91 0.242098 4 S px 94 -0.233216 4 S s
Vector 102 Occ=0.000000D+00 E= 3.914662D+00
MO Center= 7.3D-01, 4.0D-01, -1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.768062 5 H pz 113 0.723877 5 H py
116 -0.569739 5 H py 112 -0.561355 5 H px
94 0.495513 4 S s 49 0.488734 2 C s
117 -0.443392 5 H pz 93 0.412250 4 S pz
115 0.374878 5 H px 65 -0.344583 3 H s
Vector 103 Occ=0.000000D+00 E= 4.033811D+00
MO Center= 7.3D-01, 3.7D-01, -1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.700337 4 S s 116 0.955731 5 H py
113 -0.945833 5 H py 110 -0.837984 5 H s
117 -0.671333 5 H pz 45 -0.640780 2 C s
114 0.641879 5 H pz 94 -0.581627 4 S s
48 0.554526 2 C pz 89 0.534621 4 S py
Vector 104 Occ=0.000000D+00 E= 4.117692D+00
MO Center= 7.4D-01, 7.5D-02, 1.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.344681 2 C s 70 0.883571 3 H px
67 -0.867329 3 H px 94 -0.803291 4 S s
68 0.768970 3 H py 46 -0.647610 2 C px
47 0.627893 2 C py 71 -0.610267 3 H py
78 0.572006 4 S s 62 -0.419343 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.151108D+00
MO Center= 7.5D-01, 1.7D-01, 5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.034050 2 C s 72 0.908225 3 H pz
69 -0.895594 3 H pz 22 -0.798275 1 Cl s
110 -0.626598 5 H s 65 -0.606057 3 H s
114 0.602014 5 H pz 117 -0.560953 5 H pz
94 -0.526422 4 S s 67 0.453145 3 H px
Vector 106 Occ=0.000000D+00 E= 4.858858D+00
MO Center= 6.1D-01, -4.8D-02, 1.1D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.740300 2 C s 65 -1.453752 3 H s
45 1.239982 2 C s 68 -0.757926 3 H py
94 -0.746376 4 S s 67 -0.726549 3 H px
69 -0.705048 3 H pz 53 -0.489849 2 C d -2
54 -0.483119 2 C d -1 22 -0.470983 1 Cl s
Vector 107 Occ=0.000000D+00 E= 7.933379D+00
MO Center= 8.6D-01, -7.0D-01, -8.5D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.993701 4 S s 75 -2.547660 4 S s
77 -1.821229 4 S s 78 0.810434 4 S s
94 -0.531280 4 S s 111 0.469759 5 H s
74 0.453103 4 S s 49 -0.450465 2 C s
96 -0.318820 4 S py 48 -0.300721 2 C pz
Vector 108 Occ=0.000000D+00 E= 9.781556D+00
MO Center= -1.5D+00, 2.2D-01, 7.1D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.186125 1 Cl s 3 -2.673258 1 Cl s
5 -2.064971 1 Cl s 6 1.812745 1 Cl s
22 -1.707896 1 Cl s 45 -0.802084 2 C s
49 0.742751 2 C s 23 -0.653576 1 Cl px
50 -0.639641 2 C px 94 0.576647 4 S s
Vector 109 Occ=0.000000D+00 E= 1.729494D+01
MO Center= 8.8D-01, -7.2D-01, -8.7D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.155311 4 S px 79 -1.014250 4 S px
85 -0.808950 4 S px 83 0.595913 4 S py
88 0.526358 4 S px 80 -0.523087 4 S py
84 0.464132 4 S pz 86 -0.418474 4 S py
81 -0.407495 4 S pz 87 -0.324400 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734629D+01
MO Center= 8.8D-01, -7.2D-01, -8.6D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.249580 4 S py 80 -1.092346 4 S py
86 -0.906539 4 S py 89 0.719617 4 S py
82 -0.582063 4 S px 79 0.508978 4 S px
85 0.418963 4 S px 78 0.357914 4 S s
88 -0.310035 4 S px 92 -0.287759 4 S py
Vector 111 Occ=0.000000D+00 E= 1.755118D+01
MO Center= 8.7D-01, -7.2D-01, -8.6D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.321423 4 S pz 90 1.179428 4 S pz
81 -1.136945 4 S pz 87 -1.071116 4 S pz
45 -1.018936 2 C s 94 -0.915897 4 S s
49 0.758020 2 C s 78 0.736510 4 S s
48 0.521156 2 C pz 82 -0.495664 4 S px
Vector 112 Occ=0.000000D+00 E= 2.358648D+01
MO Center= 2.1D-01, -4.9D-01, 7.4D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.204185 2 C s 36 2.028433 2 C s
41 0.674987 2 C s 64 -0.646082 3 H s
49 0.549905 2 C s 94 -0.435524 4 S s
48 0.289004 2 C pz 46 0.239369 2 C px
78 0.217179 4 S s 52 -0.199665 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.586770D+01
MO Center= -1.5D+00, 2.2D-01, 7.1D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.098824 1 Cl py 8 3.069801 1 Cl py
14 -2.185688 1 Cl py 17 1.151133 1 Cl py
10 1.073772 1 Cl px 7 1.063635 1 Cl px
12 -1.054280 1 Cl pz 9 -1.044367 1 Cl pz
13 -0.756622 1 Cl px 15 0.743129 1 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.594516D+01
MO Center= -1.5D+00, 2.1D-01, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.279447 1 Cl pz 9 3.251045 1 Cl pz
15 -2.326479 1 Cl pz 18 1.248796 1 Cl pz
11 0.927610 1 Cl py 8 0.919548 1 Cl py
14 -0.657828 1 Cl py 21 -0.591216 1 Cl pz
10 0.544322 1 Cl px 7 0.539709 1 Cl px
Vector 115 Occ=0.000000D+00 E= 2.686185D+01
MO Center= -1.4D+00, 2.0D-01, 7.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.311535 1 Cl px 10 3.311496 1 Cl px
13 -2.534347 1 Cl px 16 1.737905 1 Cl px
8 -1.217537 1 Cl py 11 -1.217472 1 Cl py
6 1.096910 1 Cl s 45 -0.980682 2 C s
14 0.932301 1 Cl py 46 0.656081 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884374D+02
MO Center= 8.8D-01, -7.2D-01, -8.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880236 4 S s 73 -1.538399 4 S s
75 -1.362442 4 S s 76 0.904348 4 S s
77 -0.395435 4 S s 78 0.190628 4 S s
94 -0.126838 4 S s 49 -0.104373 2 C s
111 0.103054 5 H s 96 -0.070410 4 S py
Vector 117 Occ=0.000000D+00 E= 2.150813D+02
MO Center= -1.5D+00, 2.1D-01, 7.1D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918521 1 Cl s 1 -1.542270 1 Cl s
3 -1.455845 1 Cl s 4 0.994474 1 Cl s
5 -0.467639 1 Cl s 6 0.404400 1 Cl s
22 -0.388616 1 Cl s 45 -0.175468 2 C s
49 0.166053 2 C s 23 -0.147910 1 Cl px
center of mass
--------------
x = -0.45510420 y = -0.48812947 z = 0.13700269
moments of inertia (a.u.)
------------------
244.941867728145 131.939599763933 207.157699112335
131.939599763933 535.829953049117 -77.814603585432
207.157699112335 -77.814603585432 405.153559487085
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.108249 7.840107 7.840107 -15.571966
1 0 1 0 1.035233 10.215807 10.215807 -19.396380
1 0 0 1 -0.108150 -2.330656 -2.330656 4.553162
2 2 0 0 -33.397165 -107.142225 -107.142225 180.887285
2 1 1 0 1.798450 28.710629 28.710629 -55.622808
2 1 0 1 2.827223 53.710479 53.710479 -104.593735
2 0 2 0 -31.849701 -35.209030 -35.209030 38.568359
2 0 1 1 0.747428 -17.128648 -17.128648 35.004725
2 0 0 2 -32.368884 -67.193200 -67.193200 102.017517
Line search:
step= 1.00 grad=-5.0D-03 hess= 2.8D-03 energy= -897.311057 mode=downhill
new step= 0.88 predicted energy= -897.311095
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.47491145 0.21638083 0.72332634
2 C 6.0000 0.19865566 -0.49836816 0.73368930
3 H 1.0000 0.82028200 0.16215775 1.34487256
4 S 16.0000 0.88466789 -0.72228980 -0.86758349
5 H 1.0000 0.75191663 0.45204353 -1.68147715
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 126.8626644101
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.4101027667 -19.3775722849 4.6879248195
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 318.2
Time prior to 1st pass: 318.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3110694849 -1.02D+03 3.68D-04 1.76D-04 319.0
d= 0,ls=0.0,diis 2 -897.3111065412 -3.71D-05 3.34D-04 4.82D-05 319.7
d= 0,ls=0.0,diis 3 -897.3110940008 1.25D-05 2.36D-04 1.34D-04 320.5
d= 0,ls=0.0,diis 4 -897.3111124990 -1.85D-05 5.74D-05 5.66D-06 321.2
d= 0,ls=0.0,diis 5 -897.3111134304 -9.31D-07 6.12D-06 4.79D-08 322.0
Total DFT energy = -897.311113430391
One electron energy = -1499.007556116547
Coulomb energy = 534.644287284818
Exchange-Corr. energy = -59.810509008741
Nuclear repulsion energy = 126.862664410079
Numeric. integr. density = 42.000005201565
Total iterative time = 3.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004936D+02
MO Center= -1.5D+00, 2.2D-01, 7.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653733 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.784756D+01
MO Center= 8.8D-01, -7.2D-01, -8.7D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654016 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.719629D+00
MO Center= 2.0D-01, -5.0D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563382 2 C s 37 0.462622 2 C s
Vector 4 Occ=2.000000D+00 E=-8.985663D+00
MO Center= -1.5D+00, 2.2D-01, 7.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610363 1 Cl s 3 0.496145 1 Cl s
2 -0.326366 1 Cl s 1 -0.121767 1 Cl s
5 0.062472 1 Cl s 6 -0.029911 1 Cl s
22 0.027918 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.480133D+00
MO Center= 8.8D-01, -7.2D-01, -8.7D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593114 4 S s 75 0.515670 4 S s
74 -0.319540 4 S s 73 -0.119593 4 S s
77 0.057019 4 S s
Vector 6 Occ=2.000000D+00 E=-6.811303D+00
MO Center= -1.5D+00, 2.2D-01, 7.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.128061 1 Cl px 8 -0.494618 1 Cl py
10 0.304324 1 Cl px 11 -0.133435 1 Cl py
13 0.050086 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.802029D+00
MO Center= -1.5D+00, 2.2D-01, 7.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.227695 1 Cl pz 12 0.331115 1 Cl pz
8 0.096626 1 Cl py 15 0.054099 1 Cl pz
7 0.035308 1 Cl px 11 0.026061 1 Cl py
Vector 8 Occ=2.000000D+00 E=-6.801718D+00
MO Center= -1.5D+00, 2.2D-01, 7.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.124175 1 Cl py 7 0.493498 1 Cl px
11 0.303191 1 Cl py 10 0.133098 1 Cl px
9 -0.102676 1 Cl pz 14 0.049515 1 Cl py
12 -0.027692 1 Cl pz
Vector 9 Occ=2.000000D+00 E=-5.503547D+00
MO Center= 8.8D-01, -7.2D-01, -8.7D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.573065 4 S pz 83 -0.398718 4 S py
81 0.306266 4 S pz 80 -0.213018 4 S py
82 -0.109323 4 S px 79 -0.058439 4 S px
87 0.050891 4 S pz 86 -0.034831 4 S py
Vector 10 Occ=2.000000D+00 E=-5.497765D+00
MO Center= 8.9D-01, -7.2D-01, -8.7D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.533173 4 S py 82 -0.350491 4 S px
84 0.303851 4 S pz 80 0.284992 4 S py
79 -0.187370 4 S px 81 0.162481 4 S pz
86 0.046198 4 S py 85 -0.030592 4 S px
87 0.026864 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.492224D+00
MO Center= 8.8D-01, -7.2D-01, -8.7D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.604011 4 S px 79 0.322962 4 S px
84 0.280278 4 S pz 83 0.237312 4 S py
81 0.149877 4 S pz 80 0.126887 4 S py
85 0.051708 4 S px
Vector 12 Occ=2.000000D+00 E=-5.779490D-01
MO Center= -9.2D-01, 2.4D-02, 6.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.516537 1 Cl s 6 0.488800 1 Cl s
4 -0.344282 1 Cl s 41 0.209868 2 C s
3 -0.186672 1 Cl s 77 0.151545 4 S s
22 -0.102320 1 Cl s 78 0.093185 4 S s
2 0.092093 1 Cl s 76 -0.086971 4 S s
Vector 13 Occ=2.000000D+00 E=-4.822606D-01
MO Center= 3.5D-01, -4.0D-01, -3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.530346 4 S s 78 0.326523 4 S s
76 -0.295941 4 S s 5 -0.274685 1 Cl s
6 -0.262149 1 Cl s 4 0.178548 1 Cl s
75 -0.175565 4 S s 41 0.168349 2 C s
45 0.098541 2 C s 3 0.096939 1 Cl s
Vector 14 Occ=2.000000D+00 E=-3.341158D-01
MO Center= 2.0D-01, -1.6D-01, 1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.347137 2 C s 77 -0.296203 4 S s
45 0.239219 2 C s 78 -0.225605 4 S s
6 -0.217193 1 Cl s 5 -0.196244 1 Cl s
76 0.160905 4 S s 64 0.148834 3 H s
90 0.144335 4 S pz 16 0.142733 1 Cl px
Vector 15 Occ=2.000000D+00 E=-2.010330D-01
MO Center= 4.1D-01, -2.6D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.280467 4 S pz 89 -0.188853 4 S py
109 -0.178136 5 H s 44 -0.159903 2 C pz
87 0.148011 4 S pz 16 -0.140830 1 Cl px
43 -0.122065 2 C py 108 -0.116276 5 H s
40 -0.110102 2 C pz 84 -0.106406 4 S pz
Vector 16 Occ=2.000000D+00 E=-1.866525D-01
MO Center= -5.0D-01, -3.8D-02, 7.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.297698 1 Cl px 42 -0.222377 2 C px
17 -0.211673 1 Cl py 7 -0.191684 1 Cl px
64 -0.147961 3 H s 19 0.147024 1 Cl px
38 -0.144355 2 C px 13 0.140295 1 Cl px
8 0.134326 1 Cl py 46 -0.130227 2 C px
Vector 17 Occ=2.000000D+00 E=-1.271379D-01
MO Center= -2.5D-01, -2.9D-01, 4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.305759 1 Cl pz 89 -0.242215 4 S py
17 -0.205081 1 Cl py 78 0.200094 4 S s
9 -0.190774 1 Cl pz 21 0.182207 1 Cl pz
77 0.156484 4 S s 15 0.139868 1 Cl pz
88 0.139177 4 S px 8 0.128283 1 Cl py
Vector 18 Occ=2.000000D+00 E=-9.451354D-02
MO Center= -9.0D-01, -2.2D-02, 3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.391544 1 Cl py 16 0.287116 1 Cl px
20 0.253151 1 Cl py 8 -0.241827 1 Cl py
19 0.185279 1 Cl px 78 0.181715 4 S s
7 -0.180656 1 Cl px 14 0.179020 1 Cl py
89 -0.174945 4 S py 13 0.135341 1 Cl px
Vector 19 Occ=2.000000D+00 E=-6.726297D-02
MO Center= -5.6D-01, -1.4D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.440618 1 Cl pz 21 0.309929 1 Cl pz
9 -0.272560 1 Cl pz 15 0.204709 1 Cl pz
89 0.205537 4 S py 90 0.168412 4 S pz
78 -0.132811 4 S s 88 -0.132852 4 S px
44 -0.117936 2 C pz 86 0.107655 4 S py
Vector 20 Occ=2.000000D+00 E=-2.740862D-02
MO Center= 6.9D-01, -5.9D-01, -6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.455439 4 S px 91 0.282082 4 S px
85 0.220429 4 S px 90 0.205663 4 S pz
89 0.172228 4 S py 82 -0.154112 4 S px
93 0.128368 4 S pz 17 -0.125777 1 Cl py
92 0.111974 4 S py 16 0.110493 1 Cl px
Vector 21 Occ=2.000000D+00 E= 3.797970D-02
MO Center= 1.2D-01, -4.9D-01, 3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.307902 2 C s 47 -0.304359 2 C py
111 0.302876 5 H s 51 -0.294837 2 C py
43 -0.277707 2 C py 49 -0.243007 2 C s
94 -0.234491 4 S s 110 0.229786 5 H s
22 0.199848 1 Cl s 78 -0.198187 4 S s
Vector 22 Occ=0.000000D+00 E= 1.138722D-01
MO Center= 1.1D+00, 8.1D-01, -1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.743313 4 S s 111 -2.673627 5 H s
66 -1.385851 3 H s 96 0.978466 4 S py
52 0.614775 2 C pz 95 -0.497883 4 S px
49 0.211807 2 C s 50 0.202828 2 C px
45 0.192482 2 C s 77 0.180219 4 S s
Vector 23 Occ=0.000000D+00 E= 1.292837D-01
MO Center= 1.2D+00, 3.9D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.097074 2 C s 66 -3.500252 3 H s
94 -3.161348 4 S s 111 1.550217 5 H s
51 1.122970 2 C py 22 -0.958245 1 Cl s
96 -0.820749 4 S py 50 0.611907 2 C px
97 -0.604016 4 S pz 23 -0.391358 1 Cl px
Vector 24 Occ=0.000000D+00 E= 1.422759D-01
MO Center= -2.0D+00, 5.3D-01, 7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.254704 2 C s 22 3.145790 1 Cl s
23 1.875060 1 Cl px 50 1.708463 2 C px
24 -0.879989 1 Cl py 66 -0.495603 3 H s
51 -0.492154 2 C py 111 0.297681 5 H s
110 0.267097 5 H s 94 -0.262921 4 S s
Vector 25 Occ=0.000000D+00 E= 1.564995D-01
MO Center= 1.2D+00, -3.3D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.068888 4 S pz 66 2.007230 3 H s
22 1.558201 1 Cl s 111 -1.548946 5 H s
95 1.507330 4 S px 94 -1.327104 4 S s
52 -1.051355 2 C pz 51 -0.994387 2 C py
23 0.825436 1 Cl px 91 -0.559527 4 S px
Vector 26 Occ=0.000000D+00 E= 1.703880D-01
MO Center= 2.7D-01, -1.4D+00, -7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.183091 4 S s 49 -1.947862 2 C s
52 1.705534 2 C pz 96 -1.503200 4 S py
66 -1.269787 3 H s 95 -1.017148 4 S px
92 0.881365 4 S py 97 0.772567 4 S pz
51 0.662296 2 C py 22 0.432592 1 Cl s
Vector 27 Occ=0.000000D+00 E= 1.850559D-01
MO Center= 1.4D+00, -9.2D-01, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.569047 4 S pz 94 3.520458 4 S s
66 -2.399655 3 H s 49 -2.145831 2 C s
111 1.717890 5 H s 52 1.578941 2 C pz
50 -1.189463 2 C px 95 0.902854 4 S px
22 -0.878448 1 Cl s 51 0.858244 2 C py
Vector 28 Occ=0.000000D+00 E= 2.043051D-01
MO Center= -2.7D-01, -2.3D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.083459 2 C s 94 -3.673014 4 S s
52 -1.769591 2 C pz 22 -1.719264 1 Cl s
96 -1.710922 4 S py 24 1.185857 1 Cl py
66 0.885401 3 H s 51 0.760149 2 C py
110 0.657276 5 H s 50 -0.545656 2 C px
Vector 29 Occ=0.000000D+00 E= 2.091355D-01
MO Center= -9.7D-01, 2.3D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.593537 4 S s 111 -1.364719 5 H s
25 1.314860 1 Cl pz 49 1.103203 2 C s
110 0.983424 5 H s 78 -0.816441 4 S s
66 -0.809233 3 H s 22 -0.645378 1 Cl s
96 0.642487 4 S py 50 -0.612519 2 C px
Vector 30 Occ=0.000000D+00 E= 2.151050D-01
MO Center= -6.4D-01, -1.6D-01, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.377337 5 H s 94 -1.662697 4 S s
97 1.656615 4 S pz 96 -1.440558 4 S py
23 1.026964 1 Cl px 25 0.889227 1 Cl pz
50 -0.793746 2 C px 49 -0.730565 2 C s
66 -0.724263 3 H s 78 0.623701 4 S s
Vector 31 Occ=0.000000D+00 E= 2.210657D-01
MO Center= -5.9D-01, -9.5D-02, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.924394 4 S s 22 2.483655 1 Cl s
52 2.076462 2 C pz 66 -1.977523 3 H s
49 -1.683507 2 C s 24 1.199790 1 Cl py
111 -1.017239 5 H s 96 0.921337 4 S py
51 -0.874567 2 C py 50 0.831743 2 C px
Vector 32 Occ=0.000000D+00 E= 2.250216D-01
MO Center= 1.0D+00, -7.0D-01, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.149281 2 C s 22 -4.250665 1 Cl s
50 -2.485853 2 C px 51 2.070246 2 C py
95 1.218457 4 S px 23 -0.998453 1 Cl px
66 -0.939223 3 H s 45 -0.874540 2 C s
110 -0.774495 5 H s 96 -0.612994 4 S py
Vector 33 Occ=0.000000D+00 E= 2.400201D-01
MO Center= -1.4D-01, -5.4D-02, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 11.917541 4 S s 49 -7.971700 2 C s
52 4.313276 2 C pz 111 -3.737843 5 H s
96 2.341654 4 S py 50 -2.104361 2 C px
25 -1.220054 1 Cl pz 93 1.200588 4 S pz
23 1.029309 1 Cl px 66 -0.874239 3 H s
Vector 34 Occ=0.000000D+00 E= 2.470602D-01
MO Center= 1.5D-01, -4.7D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.608111 2 C s 94 -8.516072 4 S s
51 3.026580 2 C py 22 -2.969831 1 Cl s
96 -2.673199 4 S py 111 2.409166 5 H s
66 -1.642807 3 H s 95 1.534160 4 S px
110 1.473175 5 H s 23 -1.465230 1 Cl px
Vector 35 Occ=0.000000D+00 E= 2.545540D-01
MO Center= -3.6D-01, -6.8D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.307563 2 C s 94 -6.923015 4 S s
22 -3.853996 1 Cl s 50 -2.975203 2 C px
66 2.720414 3 H s 52 -1.991934 2 C pz
95 1.952802 4 S px 25 -1.357769 1 Cl pz
97 -1.085095 4 S pz 23 -0.944177 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.769743D-01
MO Center= 7.8D-01, -7.0D-03, 6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.490281 2 C s 66 -6.130778 3 H s
51 3.640772 2 C py 97 2.343881 4 S pz
52 2.303209 2 C pz 111 1.883466 5 H s
93 -1.862343 4 S pz 96 -1.369278 4 S py
22 -1.332595 1 Cl s 50 1.070949 2 C px
Vector 37 Occ=0.000000D+00 E= 2.806916D-01
MO Center= 6.1D-01, -9.1D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.759300 2 C s 94 -9.168162 4 S s
22 -4.853108 1 Cl s 97 -4.010082 4 S pz
52 -3.540960 2 C pz 23 -1.452226 1 Cl px
111 -1.302322 5 H s 66 -1.208009 3 H s
45 -1.189496 2 C s 24 1.070031 1 Cl py
Vector 38 Occ=0.000000D+00 E= 3.098040D-01
MO Center= -7.5D-01, -1.6D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.389043 1 Cl s 94 -9.942141 4 S s
50 5.346997 2 C px 23 3.954949 1 Cl px
52 -3.635787 2 C pz 49 -3.254474 2 C s
97 -3.183816 4 S pz 51 -2.945508 2 C py
66 1.944580 3 H s 24 -1.749771 1 Cl py
Vector 39 Occ=0.000000D+00 E= 3.360101D-01
MO Center= 6.6D-01, 1.4D-01, 7.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.134383 2 C s 94 -5.456602 4 S s
22 -5.171044 1 Cl s 65 -4.958014 3 H s
51 2.768819 2 C py 45 1.748911 2 C s
66 -1.579059 3 H s 23 -1.561084 1 Cl px
97 -1.521063 4 S pz 52 -1.322021 2 C pz
Vector 40 Occ=0.000000D+00 E= 4.551032D-01
MO Center= 9.2D-01, -9.2D-01, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.009108 4 S pz 92 1.875118 4 S py
94 1.612714 4 S s 49 1.371342 2 C s
22 -1.277413 1 Cl s 91 -1.191100 4 S px
52 1.114002 2 C pz 65 -1.101419 3 H s
97 -1.045097 4 S pz 96 -0.993497 4 S py
Vector 41 Occ=0.000000D+00 E= 4.618651D-01
MO Center= 9.2D-01, -1.1D+00, -6.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.374782 4 S s 49 -2.425762 2 C s
96 2.281767 4 S py 92 -2.122178 4 S py
93 2.104230 4 S pz 111 -1.642589 5 H s
97 -1.330764 4 S pz 52 1.011267 2 C pz
95 -0.877775 4 S px 91 0.794948 4 S px
Vector 42 Occ=0.000000D+00 E= 4.702835D-01
MO Center= 7.8D-01, -6.5D-01, -8.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.816278 4 S s 91 -2.250033 4 S px
95 1.342921 4 S px 96 1.342839 4 S py
92 -1.275536 4 S py 66 -1.084560 3 H s
49 -1.042486 2 C s 52 0.962944 2 C pz
88 0.746863 4 S px 50 -0.737603 2 C px
Vector 43 Occ=0.000000D+00 E= 4.822769D-01
MO Center= 1.6D-02, -9.8D-03, -5.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.211226 5 H s 94 2.028224 4 S s
49 -1.675888 2 C s 22 1.554458 1 Cl s
95 -1.051499 4 S px 23 0.994639 1 Cl px
66 -0.977713 3 H s 91 0.910421 4 S px
50 0.836520 2 C px 19 -0.681140 1 Cl px
Vector 44 Occ=0.000000D+00 E= 5.157637D-01
MO Center= 6.7D-01, -5.3D-01, -5.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.928170 1 Cl s 50 1.630913 2 C px
65 -1.023982 3 H s 49 -0.671519 2 C s
66 -0.590620 3 H s 52 0.493361 2 C pz
91 -0.446771 4 S px 103 0.378844 4 S d -2
106 0.377916 4 S d 1 45 0.363357 2 C s
Vector 45 Occ=0.000000D+00 E= 5.277402D-01
MO Center= -3.4D-01, 9.8D-02, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.014303 2 C s 22 -2.734596 1 Cl s
110 -2.163936 5 H s 93 -1.533073 4 S pz
23 -1.525141 1 Cl px 66 -1.341981 3 H s
19 1.248500 1 Cl px 65 -1.217390 3 H s
94 -1.212745 4 S s 51 0.921213 2 C py
Vector 46 Occ=0.000000D+00 E= 5.472004D-01
MO Center= -1.6D-01, -2.8D-01, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.104282 5 H s 93 1.404397 4 S pz
49 1.042449 2 C s 19 -0.981434 1 Cl px
92 -0.973621 4 S py 97 -0.863691 4 S pz
111 -0.824494 5 H s 22 -0.792795 1 Cl s
50 -0.666330 2 C px 109 -0.588602 5 H s
Vector 47 Occ=0.000000D+00 E= 5.667306D-01
MO Center= -6.4D-01, 1.2D-01, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.436545 2 C s 22 -2.642811 1 Cl s
94 -2.584483 4 S s 93 -2.100864 4 S pz
65 -1.968780 3 H s 51 1.928544 2 C py
45 1.917829 2 C s 66 -1.754195 3 H s
111 1.487876 5 H s 19 -1.375488 1 Cl px
Vector 48 Occ=0.000000D+00 E= 5.718617D-01
MO Center= -5.0D-01, -2.2D-01, 2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.645450 2 C s 94 -2.130926 4 S s
51 1.923964 2 C py 65 -1.832136 3 H s
66 -1.640063 3 H s 19 1.349777 1 Cl px
23 -1.182394 1 Cl px 22 -1.151102 1 Cl s
110 0.897158 5 H s 45 -0.817663 2 C s
Vector 49 Occ=0.000000D+00 E= 5.893480D-01
MO Center= -8.8D-01, 1.3D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.783232 2 C s 94 -4.028250 4 S s
22 -2.407223 1 Cl s 65 -1.857495 3 H s
51 1.444962 2 C py 52 -1.344345 2 C pz
21 -1.208943 1 Cl pz 66 -1.135767 3 H s
48 1.100073 2 C pz 25 1.050881 1 Cl pz
Vector 50 Occ=0.000000D+00 E= 6.053137D-01
MO Center= -1.3D+00, 2.6D-01, 8.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.689485 1 Cl py 49 1.434878 2 C s
24 -0.990024 1 Cl py 22 -0.897521 1 Cl s
17 -0.731668 1 Cl py 94 -0.712388 4 S s
23 -0.553326 1 Cl px 110 0.522989 5 H s
32 0.519922 1 Cl d -1 51 0.411226 2 C py
Vector 51 Occ=0.000000D+00 E= 6.120601D-01
MO Center= -1.1D+00, 6.4D-02, 8.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.186652 4 S s 66 -1.520315 3 H s
21 -1.431614 1 Cl pz 97 1.288871 4 S pz
52 1.258832 2 C pz 45 1.137811 2 C s
49 -1.073974 2 C s 25 0.931170 1 Cl pz
65 -0.923382 3 H s 93 -0.918546 4 S pz
Vector 52 Occ=0.000000D+00 E= 6.178414D-01
MO Center= -8.7D-01, 2.3D-02, 2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.208558 1 Cl py 110 1.139619 5 H s
111 -0.940403 5 H s 94 0.916596 4 S s
92 -0.822715 4 S py 93 0.710054 4 S pz
24 -0.669725 1 Cl py 78 -0.631153 4 S s
96 0.567116 4 S py 32 -0.531775 1 Cl d -1
Vector 53 Occ=0.000000D+00 E= 6.515448D-01
MO Center= -4.6D-01, -2.4D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.953057 4 S s 22 -2.434246 1 Cl s
46 -1.952686 2 C px 93 1.539888 4 S pz
111 -1.506503 5 H s 19 -1.398370 1 Cl px
49 0.915206 2 C s 48 0.772977 2 C pz
96 0.722012 4 S py 21 0.693599 1 Cl pz
Vector 54 Occ=0.000000D+00 E= 6.964671D-01
MO Center= 3.3D-01, -2.9D-01, 9.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.598784 2 C s 65 -2.408512 3 H s
45 2.018228 2 C s 22 -1.783652 1 Cl s
78 -1.223752 4 S s 48 -1.151392 2 C pz
66 -1.008065 3 H s 94 -0.869262 4 S s
51 0.861465 2 C py 47 0.844812 2 C py
Vector 55 Occ=0.000000D+00 E= 7.114763D-01
MO Center= 5.3D-01, -1.9D-01, -3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.425652 4 S s 65 1.892999 3 H s
94 -1.866237 4 S s 46 -1.670255 2 C px
49 -1.575850 2 C s 111 1.398780 5 H s
110 -1.119971 5 H s 77 -1.110819 4 S s
51 -0.897816 2 C py 22 0.604895 1 Cl s
Vector 56 Occ=0.000000D+00 E= 7.247481D-01
MO Center= 6.0D-01, -6.9D-02, 9.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.171936 2 C s 94 -4.507755 4 S s
65 -4.205355 3 H s 48 2.471748 2 C pz
45 2.215583 2 C s 52 -1.868590 2 C pz
66 1.798182 3 H s 47 1.736409 2 C py
97 -1.523021 4 S pz 46 1.418260 2 C px
Vector 57 Occ=0.000000D+00 E= 7.744835D-01
MO Center= -3.9D-01, -1.1D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.581817 2 C pz 78 1.452965 4 S s
22 -1.320183 1 Cl s 46 -1.122445 2 C px
21 -1.055702 1 Cl pz 93 0.951417 4 S pz
47 0.874212 2 C py 66 0.847185 3 H s
45 0.746561 2 C s 19 -0.669152 1 Cl px
Vector 58 Occ=0.000000D+00 E= 8.301497D-01
MO Center= 4.4D-01, -9.6D-01, 3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.165511 2 C s 78 -1.890992 4 S s
97 -1.762194 4 S pz 22 -1.506618 1 Cl s
45 -1.482179 2 C s 111 -1.442694 5 H s
96 1.346614 4 S py 47 1.326533 2 C py
92 -1.271735 4 S py 94 -0.979675 4 S s
Vector 59 Occ=0.000000D+00 E= 8.578188D-01
MO Center= -2.3D-01, -7.4D-02, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.538408 1 Cl s 94 -3.266126 4 S s
78 2.127268 4 S s 50 1.815162 2 C px
45 -1.512851 2 C s 46 -1.360137 2 C px
97 -1.255565 4 S pz 52 -1.181663 2 C pz
51 -1.160324 2 C py 6 -1.120044 1 Cl s
Vector 60 Occ=0.000000D+00 E= 8.668919D-01
MO Center= 1.5D-01, -3.6D-01, 7.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.862285 2 C py 22 1.730354 1 Cl s
64 1.701772 3 H s 66 -1.470466 3 H s
94 1.367483 4 S s 45 -1.360487 2 C s
78 -1.347361 4 S s 50 1.265727 2 C px
46 -1.019238 2 C px 77 0.878159 4 S s
Vector 61 Occ=0.000000D+00 E= 8.993070D-01
MO Center= 3.2D-01, 3.8D-02, -7.9D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.030428 2 C s 22 -1.579482 1 Cl s
94 -1.546803 4 S s 45 -1.284537 2 C s
64 0.933110 3 H s 47 -0.845628 2 C py
48 -0.816868 2 C pz 41 0.697224 2 C s
65 0.664541 3 H s 93 -0.600345 4 S pz
Vector 62 Occ=0.000000D+00 E= 9.484256D-01
MO Center= 7.6D-01, 4.4D-02, -1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.955670 2 C s 94 -2.766880 4 S s
78 1.613241 4 S s 45 -1.268996 2 C s
115 -0.962570 5 H px 22 -0.911321 1 Cl s
52 -0.816296 2 C pz 97 -0.773198 4 S pz
77 -0.725726 4 S s 93 0.582380 4 S pz
Vector 63 Occ=0.000000D+00 E= 9.650622D-01
MO Center= 7.0D-01, -5.7D-01, -5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.727694 2 C s 78 -2.467984 4 S s
94 -1.591381 4 S s 77 1.359809 4 S s
52 -1.047962 2 C pz 110 0.827646 5 H s
111 -0.797685 5 H s 50 0.756937 2 C px
97 -0.651317 4 S pz 41 0.641720 2 C s
Vector 64 Occ=0.000000D+00 E= 9.795863D-01
MO Center= 2.0D-01, -1.4D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.131411 2 C s 78 2.132306 4 S s
45 -1.931650 2 C s 94 -1.394497 4 S s
46 -1.375956 2 C px 64 1.038952 3 H s
77 -1.026762 4 S s 96 -0.711764 4 S py
93 0.677925 4 S pz 51 0.654145 2 C py
Vector 65 Occ=0.000000D+00 E= 1.049621D+00
MO Center= 5.8D-01, -2.0D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.571409 2 C s 45 -2.661260 2 C s
78 1.191727 4 S s 64 1.074932 3 H s
92 1.072981 4 S py 66 -1.019049 3 H s
94 -0.977529 4 S s 22 -0.971620 1 Cl s
47 -0.884410 2 C py 51 0.861870 2 C py
Vector 66 Occ=0.000000D+00 E= 1.085141D+00
MO Center= 2.6D-02, -4.5D-01, 2.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.325234 2 C s 94 3.570461 4 S s
78 -3.533116 4 S s 22 -2.043146 1 Cl s
64 -1.799127 3 H s 49 -1.651891 2 C s
48 -1.594089 2 C pz 41 -1.421614 2 C s
97 1.423955 4 S pz 93 -1.147362 4 S pz
Vector 67 Occ=0.000000D+00 E= 1.195209D+00
MO Center= 1.8D-01, -2.0D-01, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.474364 2 C pz 6 1.127251 1 Cl s
64 -1.132449 3 H s 22 -1.042845 1 Cl s
59 0.970466 2 C d -1 46 0.734064 2 C px
50 -0.713857 2 C px 65 0.648201 3 H s
5 -0.644409 1 Cl s 49 -0.640476 2 C s
Vector 68 Occ=0.000000D+00 E= 1.243019D+00
MO Center= -5.9D-01, -6.9D-02, 6.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.816906 1 Cl s 49 -3.617476 2 C s
6 -2.473186 1 Cl s 5 2.053338 1 Cl s
45 1.891287 2 C s 64 -1.873978 3 H s
23 1.563391 1 Cl px 51 -1.017014 2 C py
19 -0.981402 1 Cl px 58 0.903478 2 C d -2
Vector 69 Occ=0.000000D+00 E= 1.324967D+00
MO Center= 2.3D-01, -2.7D-01, 6.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.441052 2 C s 22 -1.858025 1 Cl s
65 -1.152536 3 H s 61 1.144478 2 C d 1
46 1.101243 2 C px 72 0.899426 3 H pz
71 -0.893919 3 H py 6 0.844387 1 Cl s
60 -0.784947 2 C d 0 47 0.644688 2 C py
Vector 70 Occ=0.000000D+00 E= 1.364907D+00
MO Center= 4.5D-01, -8.5D-02, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.219310 2 C s 78 -3.045093 4 S s
48 -1.394480 2 C pz 6 -1.361828 1 Cl s
94 1.265180 4 S s 116 -1.147493 5 H py
62 1.128253 2 C d 2 65 -1.079838 3 H s
89 -1.076132 4 S py 110 1.041858 5 H s
Vector 71 Occ=0.000000D+00 E= 1.388098D+00
MO Center= 1.2D-01, -3.8D-01, 6.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.169301 2 C s 78 -2.873000 4 S s
48 -2.631461 2 C pz 90 -2.352250 4 S pz
93 -1.553283 4 S pz 60 1.508337 2 C d 0
6 -1.245921 1 Cl s 61 1.139151 2 C d 1
97 1.050676 4 S pz 66 -0.992253 3 H s
Vector 72 Occ=0.000000D+00 E= 1.417081D+00
MO Center= 4.5D-01, 2.3D-02, -5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.695187 4 S s 6 -2.051970 1 Cl s
110 -1.959894 5 H s 116 1.504544 5 H py
94 -1.332891 4 S s 49 1.219363 2 C s
109 -1.188886 5 H s 89 1.125555 4 S py
117 -1.126826 5 H pz 46 -1.084850 2 C px
Vector 73 Occ=0.000000D+00 E= 1.447167D+00
MO Center= -1.3D-01, -2.1D-01, 7.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.301175 1 Cl s 46 3.419277 2 C px
45 -1.803152 2 C s 48 -1.789844 2 C pz
19 1.753221 1 Cl px 22 -1.656204 1 Cl s
47 -1.628088 2 C py 5 -1.384382 1 Cl s
94 1.287546 4 S s 58 1.270054 2 C d -2
Vector 74 Occ=0.000000D+00 E= 1.606165D+00
MO Center= 7.1D-01, 1.1D-02, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.294288 3 H s 65 3.488393 3 H s
45 -3.202469 2 C s 49 -3.171942 2 C s
48 -2.246696 2 C pz 94 2.052944 4 S s
46 -1.780491 2 C px 47 -1.751697 2 C py
71 -1.736266 3 H py 70 -1.702967 3 H px
Vector 75 Occ=0.000000D+00 E= 1.850847D+00
MO Center= 8.4D-01, -7.3D-01, -8.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.798956 4 S px 85 -1.498487 4 S px
91 -1.128258 4 S px 89 0.971973 4 S py
49 0.796985 2 C s 86 -0.776731 4 S py
66 -0.714133 3 H s 90 0.709229 4 S pz
87 -0.624200 4 S pz 95 0.571001 4 S px
Vector 76 Occ=0.000000D+00 E= 1.907721D+00
MO Center= 9.0D-01, -8.2D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.604918 4 S py 78 2.017190 4 S s
86 -1.669893 4 S py 88 -1.207824 4 S px
48 1.199287 2 C pz 94 -1.200822 4 S s
109 -1.023887 5 H s 92 -1.010396 4 S py
85 0.820636 4 S px 45 -0.680847 2 C s
Vector 77 Occ=0.000000D+00 E= 2.062773D+00
MO Center= 8.6D-01, -7.6D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.350220 4 S pz 94 -2.822542 4 S s
45 -2.289122 2 C s 49 1.905835 2 C s
78 1.829447 4 S s 87 -1.726817 4 S pz
48 1.584577 2 C pz 52 -1.128445 2 C pz
88 -1.074056 4 S px 93 -0.815986 4 S pz
Vector 78 Occ=0.000000D+00 E= 2.317917D+00
MO Center= 5.9D-01, -6.1D-01, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -0.762105 4 S d -2 22 0.725719 1 Cl s
102 0.667197 4 S d 2 49 -0.663801 2 C s
103 0.560677 4 S d -2 107 -0.505926 4 S d 2
15 0.479534 1 Cl pz 18 -0.468656 1 Cl pz
64 0.403692 3 H s 50 0.325283 2 C px
Vector 79 Occ=0.000000D+00 E= 2.337902D+00
MO Center= 2.0D-01, -4.2D-01, -3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.454657 4 S s 49 -1.040440 2 C s
17 -0.967216 1 Cl py 14 0.917305 1 Cl py
48 0.704354 2 C pz 109 -0.648233 5 H s
89 0.630407 4 S py 102 0.614123 4 S d 2
64 -0.601081 3 H s 107 -0.591238 4 S d 2
Vector 80 Occ=0.000000D+00 E= 2.366105D+00
MO Center= 2.3D-01, -4.9D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.035362 1 Cl pz 15 0.972803 1 Cl pz
101 0.661805 4 S d 1 21 0.639126 1 Cl pz
106 -0.585320 4 S d 1 100 -0.540065 4 S d 0
49 -0.512812 2 C s 105 0.439734 4 S d 0
109 -0.413448 5 H s 9 -0.384814 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.408417D+00
MO Center= -8.6D-01, -7.5D-02, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.724320 1 Cl py 14 -1.557978 1 Cl py
20 -1.001314 1 Cl py 94 0.691240 4 S s
49 -0.676876 2 C s 8 0.606843 1 Cl py
78 0.600148 4 S s 24 0.504956 1 Cl py
45 -0.471654 2 C s 16 0.424481 1 Cl px
Vector 82 Occ=0.000000D+00 E= 2.417042D+00
MO Center= -1.4D-01, -2.6D-01, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.280180 1 Cl pz 15 -1.152559 1 Cl pz
104 0.789046 4 S d -1 21 -0.776623 1 Cl pz
49 -0.757298 2 C s 109 0.744784 5 H s
99 -0.682166 4 S d -1 94 0.641815 4 S s
47 -0.479938 2 C py 9 0.448104 1 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.443223D+00
MO Center= -3.6D-01, -2.2D-01, -1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.074589 1 Cl pz 49 -1.007652 2 C s
109 -1.000157 5 H s 16 0.969761 1 Cl px
15 -0.940611 1 Cl pz 104 -0.831534 4 S d -1
13 -0.807968 1 Cl px 21 -0.622260 1 Cl pz
99 0.593332 4 S d -1 94 0.553100 4 S s
Vector 84 Occ=0.000000D+00 E= 2.482749D+00
MO Center= -1.2D+00, 1.4D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.815213 1 Cl d -1 64 -0.560262 3 H s
32 -0.530166 1 Cl d -1 16 0.516546 1 Cl px
49 -0.489868 2 C s 28 -0.463592 1 Cl d 0
66 0.444279 3 H s 13 -0.424087 1 Cl px
46 0.420897 2 C px 65 0.402721 3 H s
Vector 85 Occ=0.000000D+00 E= 2.490902D+00
MO Center= -1.3D+00, 1.7D-01, 5.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.832084 2 C s 94 -1.272473 4 S s
16 1.077184 1 Cl px 22 -0.942847 1 Cl s
13 -0.847172 1 Cl px 28 -0.730303 1 Cl d 0
46 0.639106 2 C px 27 -0.530777 1 Cl d -1
109 -0.499668 5 H s 6 0.493464 1 Cl s
Vector 86 Occ=0.000000D+00 E= 2.519776D+00
MO Center= -3.7D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.230639 2 C px 16 1.102545 1 Cl px
45 0.984190 2 C s 90 -0.969359 4 S pz
105 -0.903374 4 S d 0 94 0.857197 4 S s
13 -0.848501 1 Cl px 22 -0.842206 1 Cl s
18 -0.690406 1 Cl pz 50 -0.688400 2 C px
Vector 87 Occ=0.000000D+00 E= 2.591347D+00
MO Center= -3.6D-01, -7.4D-02, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.693149 4 S pz 109 1.553821 5 H s
45 -1.436598 2 C s 94 1.012931 4 S s
78 0.817358 4 S s 105 0.718536 4 S d 0
106 0.693098 4 S d 1 48 0.652662 2 C pz
26 -0.614880 1 Cl d -2 89 -0.616635 4 S py
Vector 88 Occ=0.000000D+00 E= 2.613423D+00
MO Center= -1.3D+00, 1.3D-01, 6.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.739290 2 C s 22 -0.807858 1 Cl s
30 0.682492 1 Cl d 2 35 -0.573969 1 Cl d 2
29 0.570899 1 Cl d 1 26 0.562104 1 Cl d -2
109 0.510013 5 H s 31 -0.493525 1 Cl d -2
34 -0.487424 1 Cl d 1 47 0.476074 2 C py
Vector 89 Occ=0.000000D+00 E= 2.645087D+00
MO Center= -8.5D-01, -6.8D-02, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.446051 2 C pz 90 1.359156 4 S pz
45 -1.311790 2 C s 78 1.252358 4 S s
49 1.228531 2 C s 94 -1.165997 4 S s
29 -0.717534 1 Cl d 1 34 0.662366 1 Cl d 1
93 0.659160 4 S pz 88 -0.608523 4 S px
Vector 90 Occ=0.000000D+00 E= 2.761465D+00
MO Center= 1.9D-01, 5.2D-02, -5.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.051747 5 H s 78 -1.721653 4 S s
45 1.647842 2 C s 108 -1.150393 5 H s
94 1.140596 4 S s 110 -1.045343 5 H s
48 -0.949324 2 C pz 6 -0.809737 1 Cl s
64 0.661680 3 H s 66 -0.650204 3 H s
Vector 91 Occ=0.000000D+00 E= 2.773893D+00
MO Center= -2.0D-01, 1.1D-01, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.360473 5 H s 6 1.346392 1 Cl s
46 1.222602 2 C px 49 -1.220876 2 C s
108 -1.020285 5 H s 78 -0.935999 4 S s
89 -0.924974 4 S py 64 -0.907637 3 H s
94 0.827993 4 S s 110 -0.802091 5 H s
Vector 92 Occ=0.000000D+00 E= 2.838662D+00
MO Center= 5.3D-01, -5.7D-02, 9.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.044327 3 H s 45 -3.422490 2 C s
49 2.849812 2 C s 47 -1.693641 2 C py
63 -1.446048 3 H s 51 1.145725 2 C py
66 -1.111023 3 H s 78 0.849066 4 S s
94 -0.848756 4 S s 6 0.827605 1 Cl s
Vector 93 Occ=0.000000D+00 E= 3.041292D+00
MO Center= 1.7D-01, -4.2D-01, 6.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.222560 2 C s 49 -2.750591 2 C s
64 -2.285877 3 H s 78 -2.202373 4 S s
94 1.764055 4 S s 90 -1.750057 4 S pz
6 -1.494483 1 Cl s 43 1.427446 2 C py
16 -1.061850 1 Cl px 39 -0.828756 2 C py
Vector 94 Occ=0.000000D+00 E= 3.284445D+00
MO Center= 1.1D-01, -3.8D-01, 6.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.950172 1 Cl s 16 1.511877 1 Cl px
42 1.287894 2 C px 44 -1.030651 2 C pz
46 1.010918 2 C px 90 -1.009704 4 S pz
45 -0.933242 2 C s 38 -0.831958 2 C px
78 -0.824738 4 S s 43 -0.808096 2 C py
Vector 95 Occ=0.000000D+00 E= 3.326537D+00
MO Center= 2.9D-01, -3.8D-01, 8.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.877042 3 H s 45 -1.681733 2 C s
44 -0.877100 2 C pz 42 -0.799168 2 C px
49 0.783169 2 C s 61 0.765188 2 C d 1
59 -0.754690 2 C d -1 43 -0.678445 2 C py
58 -0.636345 2 C d -2 54 0.504884 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.457469D+00
MO Center= 2.5D-01, -3.9D-01, 7.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.329528 3 H s 44 -1.785633 2 C pz
42 -1.510495 2 C px 43 -1.241827 2 C py
71 -0.972373 3 H py 6 -0.940133 1 Cl s
45 -0.892881 2 C s 65 0.871494 3 H s
40 0.866495 2 C pz 70 -0.844648 3 H px
Vector 97 Occ=0.000000D+00 E= 3.500001D+00
MO Center= 2.5D-01, -4.1D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.157662 2 C s 64 1.970806 3 H s
48 -0.994950 2 C pz 58 -0.844716 2 C d -2
45 -0.804741 2 C s 53 0.737042 2 C d -2
66 -0.656775 3 H s 46 -0.651118 2 C px
60 0.618800 2 C d 0 55 -0.607927 2 C d 0
Vector 98 Occ=0.000000D+00 E= 3.552839D+00
MO Center= 1.7D-01, -4.2D-01, 7.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.858195 1 Cl s 48 -0.757841 2 C pz
16 0.739386 1 Cl px 64 0.735270 3 H s
59 -0.720589 2 C d -1 90 -0.721888 4 S pz
54 0.703504 2 C d -1 42 0.626233 2 C px
78 -0.558485 4 S s 57 -0.555617 2 C d 2
Vector 99 Occ=0.000000D+00 E= 3.592236D+00
MO Center= 1.5D-01, -4.3D-01, 7.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.224810 2 C s 6 1.039640 1 Cl s
46 1.008309 2 C px 56 -0.837862 2 C d 1
16 0.800177 1 Cl px 64 -0.774538 3 H s
42 0.769009 2 C px 22 -0.702971 1 Cl s
61 0.685110 2 C d 1 65 -0.617810 3 H s
Vector 100 Occ=0.000000D+00 E= 3.680952D+00
MO Center= 1.4D-01, -4.5D-01, 7.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.453276 4 S s 48 1.076762 2 C pz
60 -0.925005 2 C d 0 55 0.908584 2 C d 0
94 -0.856572 4 S s 46 -0.713023 2 C px
49 0.648158 2 C s 61 -0.507966 2 C d 1
53 0.493475 2 C d -2 90 0.420767 4 S pz
Vector 101 Occ=0.000000D+00 E= 3.878138D+00
MO Center= 7.5D-01, 4.5D-01, -1.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.102890 5 H px 49 0.762679 2 C s
115 -0.712864 5 H px 22 -0.658446 1 Cl s
114 0.408203 5 H pz 113 0.396528 5 H py
117 -0.267115 5 H pz 116 -0.256904 5 H py
91 0.241282 4 S px 94 -0.236690 4 S s
Vector 102 Occ=0.000000D+00 E= 3.915255D+00
MO Center= 7.3D-01, 3.9D-01, -1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.765808 5 H pz 113 0.719598 5 H py
112 -0.567588 5 H px 116 -0.568605 5 H py
94 0.503713 4 S s 49 0.498146 2 C s
117 -0.440513 5 H pz 93 0.406705 4 S pz
115 0.379371 5 H px 65 -0.345597 3 H s
Vector 103 Occ=0.000000D+00 E= 4.033702D+00
MO Center= 7.3D-01, 3.7D-01, -9.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.689078 4 S s 116 0.952752 5 H py
113 -0.945553 5 H py 110 -0.833321 5 H s
117 -0.666037 5 H pz 45 -0.636452 2 C s
114 0.638258 5 H pz 94 -0.573983 4 S s
48 0.549166 2 C pz 89 0.529375 4 S py
Vector 104 Occ=0.000000D+00 E= 4.116899D+00
MO Center= 7.3D-01, 7.9D-02, 1.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.362382 2 C s 70 0.874993 3 H px
67 -0.859367 3 H px 94 -0.807757 4 S s
68 0.773270 3 H py 46 -0.636619 2 C px
47 0.624505 2 C py 71 -0.610763 3 H py
78 0.598514 4 S s 62 -0.416595 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.150375D+00
MO Center= 7.4D-01, 1.7D-01, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.995115 2 C s 72 0.900615 3 H pz
69 -0.890618 3 H pz 22 -0.783146 1 Cl s
110 -0.623065 5 H s 114 0.598910 5 H pz
65 -0.591218 3 H s 117 -0.557936 5 H pz
94 -0.508231 4 S s 67 0.476127 3 H px
Vector 106 Occ=0.000000D+00 E= 4.855646D+00
MO Center= 6.1D-01, -4.8D-02, 1.1D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.703260 2 C s 65 -1.445883 3 H s
45 1.237844 2 C s 68 -0.754941 3 H py
67 -0.720249 3 H px 94 -0.722741 4 S s
69 -0.712243 3 H pz 53 -0.485098 2 C d -2
54 -0.485135 2 C d -1 56 0.469872 2 C d 1
Vector 107 Occ=0.000000D+00 E= 7.931477D+00
MO Center= 8.7D-01, -7.0D-01, -8.6D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.993204 4 S s 75 -2.547533 4 S s
77 -1.820467 4 S s 78 0.816316 4 S s
94 -0.538469 4 S s 111 0.470835 5 H s
74 0.453108 4 S s 49 -0.435395 2 C s
96 -0.319442 4 S py 48 -0.293830 2 C pz
Vector 108 Occ=0.000000D+00 E= 9.781319D+00
MO Center= -1.5D+00, 2.2D-01, 7.2D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.186179 1 Cl s 3 -2.673287 1 Cl s
5 -2.065280 1 Cl s 6 1.814309 1 Cl s
22 -1.722106 1 Cl s 45 -0.800173 2 C s
49 0.765893 2 C s 23 -0.657396 1 Cl px
50 -0.647139 2 C px 94 0.569703 4 S s
Vector 109 Occ=0.000000D+00 E= 1.729404D+01
MO Center= 8.8D-01, -7.2D-01, -8.7D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.149705 4 S px 79 -1.009346 4 S px
85 -0.804881 4 S px 83 0.605647 4 S py
80 -0.531638 4 S py 88 0.523159 4 S px
84 0.465364 4 S pz 86 -0.425262 4 S py
81 -0.408585 4 S pz 87 -0.325215 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734683D+01
MO Center= 8.9D-01, -7.3D-01, -8.6D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.245296 4 S py 80 -1.088493 4 S py
86 -0.904124 4 S py 89 0.719502 4 S py
82 -0.588444 4 S px 79 0.514510 4 S px
85 0.423827 4 S px 78 0.358752 4 S s
88 -0.314415 4 S px 92 -0.286546 4 S py
Vector 111 Occ=0.000000D+00 E= 1.755022D+01
MO Center= 8.8D-01, -7.2D-01, -8.6D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.319492 4 S pz 90 1.175121 4 S pz
81 -1.135310 4 S pz 87 -1.069201 4 S pz
45 -1.016618 2 C s 94 -0.925630 4 S s
49 0.767126 2 C s 78 0.739816 4 S s
48 0.520048 2 C pz 82 -0.501437 4 S px
Vector 112 Occ=0.000000D+00 E= 2.358385D+01
MO Center= 2.0D-01, -4.9D-01, 7.4D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.203887 2 C s 36 2.028376 2 C s
41 0.672801 2 C s 64 -0.641768 3 H s
49 0.547608 2 C s 94 -0.434350 4 S s
48 0.286867 2 C pz 46 0.235902 2 C px
78 0.215691 4 S s 52 -0.198651 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.586665D+01
MO Center= -1.5D+00, 2.2D-01, 7.2D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.096031 1 Cl py 8 3.067011 1 Cl py
14 -2.183578 1 Cl py 17 1.149776 1 Cl py
10 1.066279 1 Cl px 12 -1.069738 1 Cl pz
7 1.056205 1 Cl px 9 -1.059671 1 Cl pz
13 -0.751306 1 Cl px 15 0.753970 1 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.594383D+01
MO Center= -1.5D+00, 2.1D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.273378 1 Cl pz 9 3.244992 1 Cl pz
15 -2.321925 1 Cl pz 18 1.245787 1 Cl pz
11 0.937536 1 Cl py 8 0.929377 1 Cl py
14 -0.664777 1 Cl py 21 -0.589180 1 Cl pz
10 0.563144 1 Cl px 7 0.558367 1 Cl px
Vector 115 Occ=0.000000D+00 E= 2.685984D+01
MO Center= -1.4D+00, 2.0D-01, 7.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.310466 1 Cl px 10 3.310488 1 Cl px
13 -2.533115 1 Cl px 16 1.735891 1 Cl px
8 -1.216719 1 Cl py 11 -1.216675 1 Cl py
6 1.094587 1 Cl s 45 -0.973590 2 C s
14 0.931532 1 Cl py 46 0.654705 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884353D+02
MO Center= 8.8D-01, -7.2D-01, -8.7D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880219 4 S s 73 -1.538395 4 S s
75 -1.362353 4 S s 76 0.904183 4 S s
77 -0.395267 4 S s 78 0.191870 4 S s
94 -0.128194 4 S s 111 0.103296 5 H s
49 -0.101111 2 C s 96 -0.070545 4 S py
Vector 117 Occ=0.000000D+00 E= 2.150811D+02
MO Center= -1.5D+00, 2.2D-01, 7.2D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918522 1 Cl s 1 -1.542270 1 Cl s
3 -1.455851 1 Cl s 4 0.994486 1 Cl s
5 -0.467705 1 Cl s 6 0.404689 1 Cl s
22 -0.391820 1 Cl s 45 -0.175052 2 C s
49 0.171379 2 C s 23 -0.148783 1 Cl px
center of mass
--------------
x = -0.45104471 y = -0.48757561 z = 0.14053293
moments of inertia (a.u.)
------------------
247.067811788471 133.153508761042 210.057035167885
133.153508761042 540.113859844023 -79.019241473253
210.057035167885 -79.019241473253 408.324961658397
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.105804 7.757953 7.757953 -15.410103
1 0 1 0 1.029901 10.203737 10.203737 -19.377572
1 0 0 1 -0.108325 -2.398125 -2.398125 4.687925
2 2 0 0 -33.407305 -107.727237 -107.727237 182.047168
2 1 1 0 1.781861 29.049339 29.049339 -56.316816
2 1 0 1 2.834402 54.453466 54.453466 -106.072529
2 0 2 0 -31.861819 -35.329030 -35.329030 38.796242
2 0 1 1 0.758611 -17.388848 -17.388848 35.536307
2 0 0 2 -32.391588 -67.625338 -67.625338 102.859087
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.787178 0.408900 1.366889 0.009265 -0.003620 -0.001962
2 C 0.375405 -0.941779 1.386472 -0.014464 0.008386 0.004385
3 H 1.550108 0.306434 2.541441 0.003291 -0.007112 -0.000479
4 S 1.671780 -1.364930 -1.639495 0.006185 0.003131 0.003291
5 H 1.420916 0.854238 -3.177531 -0.004276 -0.000785 -0.005235
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.57 |
----------------------------------------
| WALL | 0.00 | 4.57 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -897.31111343 -2.2D-03 0.00993 0.00418 0.05757 0.12632 327.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.81984 -0.00993
2 Stretch 2 3 1.09374 -0.00269
3 Stretch 2 4 1.75637 0.00222
4 Stretch 4 5 1.43496 0.00272
5 Bend 1 2 3 106.77782 0.00301
6 Bend 1 2 4 113.83310 -0.00204
7 Bend 2 4 5 112.12539 0.00337
8 Bend 3 2 4 111.37452 -0.00022
9 Torsion 1 2 4 5 48.46093 -0.00268
10 Torsion 3 2 4 5 -72.32090 -0.00499
Restricting large step in mode 1 eval= 2.0D-03 step= 2.9D+00 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 328.0
Time prior to 1st pass: 328.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3117886768 -1.02D+03 1.80D-03 5.85D-03 328.8
d= 0,ls=0.0,diis 2 -897.3129126998 -1.12D-03 9.35D-04 8.43D-04 329.5
d= 0,ls=0.0,diis 3 -897.3126441586 2.69D-04 8.34D-04 2.80D-03 330.3
d= 0,ls=0.0,diis 4 -897.3130125517 -3.68D-04 3.32D-04 1.17D-04 331.0
d= 0,ls=0.0,diis 5 -897.3130330760 -2.05D-05 4.18D-05 6.30D-06 331.7
d= 0,ls=0.0,diis 6 -897.3130339203 -8.44D-07 9.88D-06 2.79D-07 332.5
Total DFT energy = -897.313033920348
One electron energy = -1496.866480408506
Coulomb energy = 533.576890116209
Exchange-Corr. energy = -59.801081614970
Nuclear repulsion energy = 125.777637986920
Numeric. integr. density = 42.000003977384
Total iterative time = 4.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004905D+02
MO Center= -1.5D+00, 2.1D-01, 7.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653733 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785031D+01
MO Center= 8.7D-01, -7.5D-01, -8.9D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654016 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.721594D+00
MO Center= 2.0D-01, -5.2D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563378 2 C s 37 0.462663 2 C s
Vector 4 Occ=2.000000D+00 E=-8.982554D+00
MO Center= -1.5D+00, 2.1D-01, 7.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610383 1 Cl s 3 0.496140 1 Cl s
2 -0.326366 1 Cl s 1 -0.121768 1 Cl s
5 0.062422 1 Cl s 6 -0.029694 1 Cl s
22 0.026940 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.482742D+00
MO Center= 8.7D-01, -7.5D-01, -8.9D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593122 4 S s 75 0.515677 4 S s
74 -0.319543 4 S s 73 -0.119594 4 S s
77 0.057040 4 S s
Vector 6 Occ=2.000000D+00 E=-6.808084D+00
MO Center= -1.5D+00, 2.1D-01, 7.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.123466 1 Cl px 8 -0.503721 1 Cl py
10 0.303084 1 Cl px 11 -0.135890 1 Cl py
13 0.049874 1 Cl px 9 -0.036406 1 Cl pz
Vector 7 Occ=2.000000D+00 E=-6.798995D+00
MO Center= -1.5D+00, 2.1D-01, 7.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.227851 1 Cl pz 12 0.331157 1 Cl pz
7 0.071681 1 Cl px 8 0.071132 1 Cl py
15 0.054108 1 Cl pz
Vector 8 Occ=2.000000D+00 E=-6.798677D+00
MO Center= -1.5D+00, 2.1D-01, 7.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.122032 1 Cl py 7 0.500019 1 Cl px
11 0.302614 1 Cl py 10 0.134857 1 Cl px
9 -0.094197 1 Cl pz 14 0.049423 1 Cl py
12 -0.025405 1 Cl pz
Vector 9 Occ=2.000000D+00 E=-5.506184D+00
MO Center= 8.7D-01, -7.5D-01, -8.9D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.561542 4 S pz 83 -0.410538 4 S py
81 0.300107 4 S pz 80 -0.219336 4 S py
82 -0.124403 4 S px 79 -0.066496 4 S px
87 0.049838 4 S pz 86 -0.035865 4 S py
Vector 10 Occ=2.000000D+00 E=-5.500383D+00
MO Center= 8.7D-01, -7.5D-01, -8.9D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.538532 4 S py 82 -0.325907 4 S px
84 0.321270 4 S pz 80 0.287861 4 S py
79 -0.174230 4 S px 81 0.171793 4 S pz
86 0.046666 4 S py 85 -0.028439 4 S px
87 0.028368 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.494858D+00
MO Center= 8.7D-01, -7.5D-01, -8.9D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.614774 4 S px 79 0.328719 4 S px
84 0.284179 4 S pz 83 0.202487 4 S py
81 0.151963 4 S pz 80 0.108269 4 S py
85 0.052603 4 S px
Vector 12 Occ=2.000000D+00 E=-5.726445D-01
MO Center= -9.3D-01, 1.6D-02, 6.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.515958 1 Cl s 6 0.488842 1 Cl s
4 -0.343899 1 Cl s 41 0.208749 2 C s
3 -0.186511 1 Cl s 77 0.156237 4 S s
78 0.097664 4 S s 22 -0.094571 1 Cl s
2 0.091996 1 Cl s 76 -0.089628 4 S s
Vector 13 Occ=2.000000D+00 E=-4.829615D-01
MO Center= 3.4D-01, -4.1D-01, -3.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.531000 4 S s 78 0.328407 4 S s
76 -0.296181 4 S s 5 -0.276866 1 Cl s
6 -0.262710 1 Cl s 4 0.180041 1 Cl s
75 -0.175691 4 S s 41 0.165763 2 C s
3 0.097746 1 Cl s 45 0.095441 2 C s
Vector 14 Occ=2.000000D+00 E=-3.336739D-01
MO Center= 2.0D-01, -1.7D-01, 1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.349275 2 C s 77 -0.295587 4 S s
45 0.243534 2 C s 78 -0.225942 4 S s
6 -0.217232 1 Cl s 5 -0.197533 1 Cl s
76 0.160448 4 S s 64 0.147390 3 H s
90 0.144481 4 S pz 16 0.140961 1 Cl px
Vector 15 Occ=2.000000D+00 E=-2.017475D-01
MO Center= 4.4D-01, -2.8D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.272637 4 S pz 89 -0.199244 4 S py
109 -0.179042 5 H s 44 -0.156096 2 C pz
87 0.143301 4 S pz 16 -0.133615 1 Cl px
43 -0.126212 2 C py 108 -0.116573 5 H s
40 -0.107428 2 C pz 110 -0.107415 5 H s
Vector 16 Occ=2.000000D+00 E=-1.803141D-01
MO Center= -5.2D-01, -4.6D-02, 7.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.295302 1 Cl px 42 -0.224291 2 C px
17 -0.218661 1 Cl py 7 -0.189829 1 Cl px
19 0.147745 1 Cl px 38 -0.145028 2 C px
64 -0.142520 3 H s 8 0.138528 1 Cl py
13 0.138974 1 Cl px 46 -0.135280 2 C px
Vector 17 Occ=2.000000D+00 E=-1.256897D-01
MO Center= -1.5D-01, -3.5D-01, -2.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.299183 1 Cl pz 89 -0.256852 4 S py
78 0.211974 4 S s 9 -0.186583 1 Cl pz
21 0.177855 1 Cl pz 17 -0.176663 1 Cl py
77 0.160810 4 S s 88 0.143006 4 S px
15 0.136622 1 Cl pz 86 -0.134560 4 S py
Vector 18 Occ=2.000000D+00 E=-9.302510D-02
MO Center= -9.3D-01, -3.2D-02, 4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.395614 1 Cl py 16 0.285787 1 Cl px
20 0.256482 1 Cl py 8 -0.244326 1 Cl py
19 0.185642 1 Cl px 7 -0.180144 1 Cl px
14 0.180711 1 Cl py 89 -0.179635 4 S py
78 0.177040 4 S s 13 0.134916 1 Cl px
Vector 19 Occ=2.000000D+00 E=-6.703797D-02
MO Center= -6.9D-01, -1.0D-01, 3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.446241 1 Cl pz 21 0.312682 1 Cl pz
9 -0.276177 1 Cl pz 15 0.207191 1 Cl pz
89 0.182457 4 S py 90 0.164990 4 S pz
88 -0.124515 4 S px 78 -0.114409 4 S s
44 -0.113305 2 C pz 17 0.110463 1 Cl py
Vector 20 Occ=2.000000D+00 E=-2.751428D-02
MO Center= 6.8D-01, -6.2D-01, -6.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.466551 4 S px 91 0.289854 4 S px
85 0.225131 4 S px 90 0.215523 4 S pz
82 -0.157371 4 S px 89 0.148591 4 S py
93 0.135767 4 S pz 16 0.129109 1 Cl px
17 -0.102528 1 Cl py 87 0.102365 4 S pz
Vector 21 Occ=2.000000D+00 E= 3.357204D-02
MO Center= 1.0D-01, -5.0D-01, 3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.322593 2 C s 47 -0.300128 2 C py
51 -0.289739 2 C py 111 0.276964 5 H s
43 -0.274431 2 C py 49 -0.271769 2 C s
110 0.232930 5 H s 22 0.221457 1 Cl s
17 0.200017 1 Cl py 78 -0.197521 4 S s
Vector 22 Occ=0.000000D+00 E= 1.128484D-01
MO Center= 1.1D+00, 8.3D-01, -1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.605227 5 H s 94 2.572560 4 S s
66 -1.311626 3 H s 96 0.958965 4 S py
52 0.525457 2 C pz 49 0.439235 2 C s
95 -0.419376 4 S px 45 0.200231 2 C s
77 0.181441 4 S s 93 -0.166150 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.294743D-01
MO Center= 1.2D+00, 3.4D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.361611 2 C s 66 -3.375258 3 H s
94 -3.320037 4 S s 111 1.525743 5 H s
51 1.164232 2 C py 22 -1.114117 1 Cl s
96 -0.853587 4 S py 97 -0.718219 4 S pz
50 0.474369 2 C px 23 -0.452930 1 Cl px
Vector 24 Occ=0.000000D+00 E= 1.418643D-01
MO Center= -1.8D+00, 5.3D-01, 7.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.819867 1 Cl s 49 -2.594421 2 C s
23 1.732200 1 Cl px 50 1.671870 2 C px
66 -0.883586 3 H s 24 -0.852331 1 Cl py
111 0.456563 5 H s 94 -0.387460 4 S s
51 -0.324969 2 C py 95 -0.304820 4 S px
Vector 25 Occ=0.000000D+00 E= 1.559960D-01
MO Center= 1.2D+00, -3.2D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.091107 3 H s 97 -1.972834 4 S pz
22 1.911637 1 Cl s 111 -1.580811 5 H s
95 1.413629 4 S px 49 -1.199074 2 C s
51 -1.114184 2 C py 23 0.992066 1 Cl px
94 -0.951114 4 S s 52 -0.909696 2 C pz
Vector 26 Occ=0.000000D+00 E= 1.696442D-01
MO Center= 1.6D-01, -1.4D+00, -8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.143727 4 S s 49 -1.856644 2 C s
52 1.658719 2 C pz 96 -1.461832 4 S py
66 -1.232558 3 H s 95 -1.071014 4 S px
92 0.869223 4 S py 97 0.728509 4 S pz
51 0.663086 2 C py 111 0.415641 5 H s
Vector 27 Occ=0.000000D+00 E= 1.837713D-01
MO Center= 1.4D+00, -9.8D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.528034 4 S s 97 3.538949 4 S pz
66 -2.425228 3 H s 49 -2.058019 2 C s
111 1.708168 5 H s 52 1.594562 2 C pz
50 -1.207197 2 C px 22 -0.966667 1 Cl s
51 0.953147 2 C py 95 0.847146 4 S px
Vector 28 Occ=0.000000D+00 E= 2.029939D-01
MO Center= 3.5D-02, -3.2D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.778547 2 C s 94 -4.003767 4 S s
22 -2.102440 1 Cl s 52 -1.960245 2 C pz
96 -1.763852 4 S py 24 1.029584 1 Cl py
51 0.931805 2 C py 66 0.879309 3 H s
110 0.824630 5 H s 50 -0.700257 2 C px
Vector 29 Occ=0.000000D+00 E= 2.089229D-01
MO Center= -1.1D+00, 2.0D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.558559 4 S s 111 -1.405898 5 H s
25 1.338713 1 Cl pz 49 1.171761 2 C s
110 0.942660 5 H s 96 0.795623 4 S py
78 -0.789158 4 S s 22 -0.748968 1 Cl s
66 -0.709622 3 H s 50 -0.637913 2 C px
Vector 30 Occ=0.000000D+00 E= 2.150371D-01
MO Center= -6.5D-01, -2.2D-01, -7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.490235 5 H s 94 -2.165405 4 S s
97 1.644005 4 S pz 96 -1.529741 4 S py
49 -1.155593 2 C s 23 1.082233 1 Cl px
25 0.936803 1 Cl pz 93 -0.622288 4 S pz
19 -0.589602 1 Cl px 92 0.550184 4 S py
Vector 31 Occ=0.000000D+00 E= 2.185049D-01
MO Center= -7.0D-01, 9.1D-02, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.999032 3 H s 94 -1.749660 4 S s
22 -1.543324 1 Cl s 52 -1.536228 2 C pz
24 -1.398758 1 Cl py 20 0.756052 1 Cl py
45 0.716656 2 C s 91 0.671176 4 S px
95 -0.636294 4 S px 51 0.590418 2 C py
Vector 32 Occ=0.000000D+00 E= 2.258293D-01
MO Center= 9.3D-01, -6.8D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.869716 2 C s 22 -4.714929 1 Cl s
94 -2.727316 4 S s 50 -2.457306 2 C px
51 2.332439 2 C py 95 1.370814 4 S px
96 -1.209099 4 S py 23 -1.189739 1 Cl px
52 -1.158846 2 C pz 111 1.026920 5 H s
Vector 33 Occ=0.000000D+00 E= 2.387697D-01
MO Center= -7.2D-02, -1.4D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 11.233398 4 S s 49 -6.930874 2 C s
52 4.219037 2 C pz 111 -3.496797 5 H s
96 2.206903 4 S py 50 -2.067924 2 C px
93 1.322550 4 S pz 25 -1.165206 1 Cl pz
66 -1.137869 3 H s 23 0.935973 1 Cl px
Vector 34 Occ=0.000000D+00 E= 2.462505D-01
MO Center= 1.5D-01, -4.9D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.391005 2 C s 94 -8.718077 4 S s
51 2.772633 2 C py 96 -2.622302 4 S py
22 -2.470100 1 Cl s 111 2.408100 5 H s
97 -1.695618 4 S pz 66 -1.614327 3 H s
23 -1.452772 1 Cl px 110 1.342167 5 H s
Vector 35 Occ=0.000000D+00 E= 2.537340D-01
MO Center= -3.9D-01, -6.5D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.488789 2 C s 94 -6.194838 4 S s
22 -3.472709 1 Cl s 50 -2.830927 2 C px
66 2.475100 3 H s 95 1.847176 4 S px
25 -1.440529 1 Cl pz 52 -1.442383 2 C pz
97 -1.040134 4 S pz 23 -0.885242 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.758896D-01
MO Center= 5.8D-01, -2.6D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 5.818702 3 H s 51 -4.042122 2 C py
49 -3.229474 2 C s 97 -3.157578 4 S pz
52 -2.944336 2 C pz 111 -2.219754 5 H s
94 -2.193259 4 S s 93 1.756518 4 S pz
96 1.633951 4 S py 65 0.987990 3 H s
Vector 37 Occ=0.000000D+00 E= 2.810912D-01
MO Center= 7.9D-01, -6.8D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.997110 2 C s 94 -9.111432 4 S s
22 -4.313075 1 Cl s 97 -3.357197 4 S pz
52 -3.150118 2 C pz 66 -2.406526 3 H s
23 -1.309209 1 Cl px 45 -1.199729 2 C s
95 0.890392 4 S px 24 0.857141 1 Cl py
Vector 38 Occ=0.000000D+00 E= 3.101865D-01
MO Center= -7.5D-01, -1.9D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.681457 1 Cl s 94 -9.596602 4 S s
50 5.425940 2 C px 49 -4.188972 2 C s
23 4.019843 1 Cl px 52 -3.520218 2 C pz
51 -3.016636 2 C py 97 -3.024229 4 S pz
66 1.950980 3 H s 24 -1.859699 1 Cl py
Vector 39 Occ=0.000000D+00 E= 3.367098D-01
MO Center= 6.7D-01, 1.1D-01, 6.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.453711 2 C s 94 -6.475577 4 S s
22 -5.619062 1 Cl s 65 -4.951750 3 H s
51 2.820770 2 C py 52 -1.872907 2 C pz
97 -1.794453 4 S pz 45 1.687648 2 C s
23 -1.591937 1 Cl px 66 -1.347301 3 H s
Vector 40 Occ=0.000000D+00 E= 4.532447D-01
MO Center= 8.6D-01, -9.0D-01, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.182612 4 S pz 49 1.830998 2 C s
92 1.718863 4 S py 22 -1.670966 1 Cl s
94 1.428976 4 S s 65 -1.177481 3 H s
97 -1.180906 4 S pz 91 -1.087235 4 S px
52 1.025442 2 C pz 51 0.966512 2 C py
Vector 41 Occ=0.000000D+00 E= 4.614283D-01
MO Center= 9.2D-01, -1.2D+00, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.782749 4 S s 49 -2.834056 2 C s
96 2.560991 4 S py 92 -2.380541 4 S py
93 1.852900 4 S pz 111 -1.590623 5 H s
52 1.103517 2 C pz 97 -1.016704 4 S pz
95 -0.712069 4 S px 89 0.595906 4 S py
Vector 42 Occ=0.000000D+00 E= 4.698763D-01
MO Center= 8.2D-01, -7.3D-01, -9.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.459752 4 S px 94 -2.166458 4 S s
95 -1.585713 4 S px 66 1.011225 3 H s
92 0.989153 4 S py 96 -0.976203 4 S py
88 -0.835696 4 S px 97 -0.807041 4 S pz
52 -0.793560 2 C pz 50 0.777268 2 C px
Vector 43 Occ=0.000000D+00 E= 4.864356D-01
MO Center= -5.5D-02, 1.4D-02, -4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.295398 5 H s 94 -1.767540 4 S s
66 1.270749 3 H s 19 0.923274 1 Cl px
23 -0.883305 1 Cl px 22 -0.780975 1 Cl s
95 0.722908 4 S px 92 -0.672724 4 S py
109 -0.642167 5 H s 91 -0.580254 4 S px
Vector 44 Occ=0.000000D+00 E= 5.153807D-01
MO Center= 7.3D-01, -5.4D-01, -6.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.377490 1 Cl s 50 1.628567 2 C px
49 -1.340610 2 C s 65 -0.780009 3 H s
110 0.600175 5 H s 23 0.477343 1 Cl px
103 0.436554 4 S d -2 92 -0.410740 4 S py
45 0.367774 2 C s 97 -0.368583 4 S pz
Vector 45 Occ=0.000000D+00 E= 5.264980D-01
MO Center= -3.1D-01, 8.7D-02, -8.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.067181 2 C s 22 -2.950650 1 Cl s
110 -2.203940 5 H s 65 -1.684486 3 H s
66 -1.641161 3 H s 93 -1.623291 4 S pz
94 -1.604641 4 S s 23 -1.584354 1 Cl px
51 1.287807 2 C py 19 1.149136 1 Cl px
Vector 46 Occ=0.000000D+00 E= 5.458786D-01
MO Center= -4.2D-02, -3.4D-01, -3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.135961 5 H s 49 1.544823 2 C s
93 1.350371 4 S pz 92 -1.071704 4 S py
19 -0.960439 1 Cl px 97 -0.890104 4 S pz
22 -0.839239 1 Cl s 111 -0.806426 5 H s
94 -0.731084 4 S s 109 -0.590200 5 H s
Vector 47 Occ=0.000000D+00 E= 5.659989D-01
MO Center= -4.3D-01, 1.2D-01, 4.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.474783 2 C s 94 -3.577078 4 S s
22 -3.123306 1 Cl s 51 2.569025 2 C py
65 -2.436262 3 H s 66 -2.146566 3 H s
93 -1.878118 4 S pz 111 1.623158 5 H s
45 1.397339 2 C s 96 -1.341227 4 S py
Vector 48 Occ=0.000000D+00 E= 5.716812D-01
MO Center= -7.7D-01, -2.0D-01, 3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.932879 2 C s 19 1.700594 1 Cl px
94 -1.547242 4 S s 45 -1.425065 2 C s
51 1.351695 2 C py 65 -1.207021 3 H s
23 -1.167253 1 Cl px 66 -1.032127 3 H s
110 1.004064 5 H s 93 0.746070 4 S pz
Vector 49 Occ=0.000000D+00 E= 5.879403D-01
MO Center= -9.8D-01, 1.2D-01, 3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.344492 2 C s 94 -3.464209 4 S s
22 -1.986250 1 Cl s 52 -1.505742 2 C pz
65 -1.389982 3 H s 21 -1.253286 1 Cl pz
48 1.239386 2 C pz 25 1.170231 1 Cl pz
51 1.020029 2 C py 78 0.896818 4 S s
Vector 50 Occ=0.000000D+00 E= 6.063487D-01
MO Center= -1.3D+00, 2.7D-01, 8.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.048095 2 C s 20 1.762016 1 Cl py
22 -1.039283 1 Cl s 24 -1.042219 1 Cl py
94 -0.858691 4 S s 17 -0.761019 1 Cl py
23 -0.652419 1 Cl px 51 0.575089 2 C py
32 0.478091 1 Cl d -1 110 0.447088 5 H s
Vector 51 Occ=0.000000D+00 E= 6.130358D-01
MO Center= -1.0D+00, 1.3D-01, 7.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.150462 4 S s 66 -1.112475 3 H s
52 1.089351 2 C pz 21 -1.053913 1 Cl pz
45 1.025298 2 C s 97 0.969681 4 S pz
65 -0.885782 3 H s 49 -0.839875 2 C s
20 0.829630 1 Cl py 51 0.788242 2 C py
Vector 52 Occ=0.000000D+00 E= 6.170720D-01
MO Center= -1.0D+00, -1.9D-02, 4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.354217 5 H s 111 -1.285300 5 H s
66 1.160968 3 H s 21 1.067050 1 Cl pz
93 1.047819 4 S pz 97 -0.885941 4 S pz
20 0.842664 1 Cl py 92 -0.817220 4 S py
25 -0.714239 1 Cl pz 96 0.633898 4 S py
Vector 53 Occ=0.000000D+00 E= 6.507205D-01
MO Center= -4.9D-01, -2.4D-01, 3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.818450 4 S s 22 -2.454118 1 Cl s
46 -1.809139 2 C px 111 -1.461917 5 H s
93 1.407582 4 S pz 19 -1.354203 1 Cl px
49 1.315745 2 C s 21 0.762746 1 Cl pz
48 0.764865 2 C pz 96 0.666105 4 S py
Vector 54 Occ=0.000000D+00 E= 6.918820D-01
MO Center= 3.3D-01, -2.3D-01, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.484987 2 C s 65 -2.720121 3 H s
22 -2.069604 1 Cl s 45 1.989612 2 C s
78 -1.339104 4 S s 51 1.303782 2 C py
66 -1.231186 3 H s 94 -1.216577 4 S s
48 -1.169643 2 C pz 47 0.663511 2 C py
Vector 55 Occ=0.000000D+00 E= 7.124454D-01
MO Center= 4.5D-01, -2.8D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.303288 4 S s 78 -2.429839 4 S s
111 -1.170261 5 H s 46 1.088697 2 C px
77 1.070977 4 S s 110 1.000992 5 H s
66 -0.838559 3 H s 49 -0.822260 2 C s
47 -0.791911 2 C py 51 0.683108 2 C py
Vector 56 Occ=0.000000D+00 E= 7.255885D-01
MO Center= 6.2D-01, -6.4D-03, 1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.664025 2 C s 65 -4.594675 3 H s
94 -3.662768 4 S s 45 2.349416 2 C s
48 2.211501 2 C pz 46 1.852439 2 C px
52 -1.789797 2 C pz 47 1.719074 2 C py
66 1.549316 3 H s 22 -1.506068 1 Cl s
Vector 57 Occ=0.000000D+00 E= 7.739992D-01
MO Center= -4.2D-01, -1.3D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.620916 2 C pz 78 1.503007 4 S s
22 -1.469792 1 Cl s 46 -1.252471 2 C px
21 -0.987827 1 Cl pz 93 0.986019 4 S pz
47 0.896807 2 C py 66 0.821507 3 H s
19 -0.739602 1 Cl px 45 0.636539 2 C s
Vector 58 Occ=0.000000D+00 E= 8.268191D-01
MO Center= 4.2D-01, -1.0D+00, 4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.635725 2 C s 78 -1.919683 4 S s
22 -1.872164 1 Cl s 97 -1.694087 4 S pz
47 1.469628 2 C py 111 -1.373482 5 H s
96 1.321753 4 S py 92 -1.276827 4 S py
45 -1.192864 2 C s 94 -1.151434 4 S s
Vector 59 Occ=0.000000D+00 E= 8.556621D-01
MO Center= -4.1D-01, -1.0D-01, 6.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.992209 1 Cl s 94 -2.438330 4 S s
50 2.080593 2 C px 78 1.712521 4 S s
45 -1.620470 2 C s 49 -1.543305 2 C s
46 -1.488661 2 C px 6 -1.144874 1 Cl s
97 -1.049003 4 S pz 51 -0.940841 2 C py
Vector 60 Occ=0.000000D+00 E= 8.647756D-01
MO Center= 2.5D-01, -3.7D-01, -5.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.391179 4 S s 78 -1.994029 4 S s
47 -1.941121 2 C py 66 -1.618209 3 H s
64 1.533407 3 H s 48 -1.125076 2 C pz
77 1.085091 4 S s 51 1.055268 2 C py
45 -0.913343 2 C s 109 0.883816 5 H s
Vector 61 Occ=0.000000D+00 E= 8.956596D-01
MO Center= 4.5D-01, 5.1D-02, -6.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.873662 2 C s 45 -1.188197 2 C s
94 -1.154048 4 S s 47 -0.980932 2 C py
22 -0.877734 1 Cl s 64 0.881648 3 H s
65 0.821214 3 H s 48 -0.795416 2 C pz
93 -0.657417 4 S pz 41 0.616997 2 C s
Vector 62 Occ=0.000000D+00 E= 9.401978D-01
MO Center= 7.4D-01, 5.9D-02, -9.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.722347 4 S s 49 2.504102 2 C s
78 1.467627 4 S s 45 -1.157276 2 C s
115 -0.957159 5 H px 52 -0.813830 2 C pz
97 -0.761712 4 S pz 46 -0.669246 2 C px
77 -0.633446 4 S s 48 0.527639 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.601995D-01
MO Center= 7.0D-01, -6.0D-01, -5.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.270460 2 C s 78 -2.669226 4 S s
94 -1.643980 4 S s 77 1.459770 4 S s
52 -1.094080 2 C pz 111 -0.816655 5 H s
110 0.783082 5 H s 50 0.737402 2 C px
66 -0.699168 3 H s 41 0.646486 2 C s
Vector 64 Occ=0.000000D+00 E= 9.811951D-01
MO Center= 1.9D-01, -1.1D-01, 8.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.283986 2 C s 78 1.926379 4 S s
45 -1.826202 2 C s 94 -1.479496 4 S s
46 -1.221755 2 C px 64 1.019118 3 H s
77 -0.935619 4 S s 96 -0.746912 4 S py
51 0.708160 2 C py 66 -0.603363 3 H s
Vector 65 Occ=0.000000D+00 E= 1.051702D+00
MO Center= 5.9D-01, -2.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.034382 2 C s 45 -3.192712 2 C s
94 -1.693187 4 S s 22 -1.597330 1 Cl s
78 1.523655 4 S s 64 1.289722 3 H s
92 1.131187 4 S py 66 -1.119257 3 H s
51 1.109354 2 C py 47 -0.911589 2 C py
Vector 66 Occ=0.000000D+00 E= 1.080518D+00
MO Center= -6.5D-03, -4.5D-01, 1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.057797 2 C s 94 3.544030 4 S s
78 -3.391802 4 S s 22 -2.508020 1 Cl s
64 -1.709057 3 H s 48 -1.548727 2 C pz
97 1.446551 4 S pz 41 -1.391694 2 C s
93 -1.110528 4 S pz 50 -1.057040 2 C px
Vector 67 Occ=0.000000D+00 E= 1.200527D+00
MO Center= 1.4D-01, -2.0D-01, 5.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.499064 2 C pz 6 1.143647 1 Cl s
64 -0.968087 3 H s 59 0.903865 2 C d -1
22 -0.892121 1 Cl s 49 -0.872929 2 C s
46 0.749786 2 C px 78 0.739249 4 S s
5 -0.665741 1 Cl s 65 0.664038 3 H s
Vector 68 Occ=0.000000D+00 E= 1.240533D+00
MO Center= -5.6D-01, -1.1D-01, 6.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.815322 1 Cl s 49 -3.686181 2 C s
6 -2.394019 1 Cl s 5 2.011145 1 Cl s
64 -1.974079 3 H s 45 1.910997 2 C s
23 1.560236 1 Cl px 51 -1.064030 2 C py
19 -0.947766 1 Cl px 58 0.890041 2 C d -2
Vector 69 Occ=0.000000D+00 E= 1.314225D+00
MO Center= 2.6D-01, -2.5D-01, 6.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.517763 2 C s 22 -1.918214 1 Cl s
61 1.129562 2 C d 1 65 -1.122935 3 H s
46 1.111493 2 C px 72 0.930327 3 H pz
71 -0.885822 3 H py 47 0.793986 2 C py
78 -0.743096 4 S s 6 0.716483 1 Cl s
Vector 70 Occ=0.000000D+00 E= 1.352146D+00
MO Center= 4.5D-01, -5.7D-02, 5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -2.250585 4 S s 45 2.113669 2 C s
6 -1.283083 1 Cl s 116 -1.226102 5 H py
110 1.131446 5 H s 89 -1.124317 4 S py
62 0.992919 2 C d 2 65 -0.996623 3 H s
109 0.943221 5 H s 72 0.859126 3 H pz
Vector 71 Occ=0.000000D+00 E= 1.386207D+00
MO Center= 1.0D-01, -4.3D-01, 7.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.597742 2 C s 78 -3.611884 4 S s
48 -2.695814 2 C pz 90 -2.112715 4 S pz
60 1.457963 2 C d 0 93 -1.433552 4 S pz
6 -1.398273 1 Cl s 61 1.103284 2 C d 1
65 -1.083680 3 H s 97 1.006120 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.416625D+00
MO Center= 4.9D-01, 8.0D-02, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.206583 4 S s 110 -2.095733 5 H s
6 -1.919442 1 Cl s 49 1.830668 2 C s
116 1.647434 5 H py 45 1.387110 2 C s
94 -1.366995 4 S s 109 -1.250528 5 H s
89 1.173541 4 S py 117 -1.119693 5 H pz
Vector 73 Occ=0.000000D+00 E= 1.455348D+00
MO Center= -1.2D-01, -2.6D-01, 7.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.192373 1 Cl s 46 3.384279 2 C px
48 -2.103226 2 C pz 47 -1.760470 2 C py
19 1.707075 1 Cl px 22 -1.642831 1 Cl s
45 -1.599293 2 C s 94 1.596278 4 S s
78 -1.504447 4 S s 5 -1.342243 1 Cl s
Vector 74 Occ=0.000000D+00 E= 1.607397D+00
MO Center= 6.8D-01, 2.7D-02, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.256211 3 H s 49 -3.778993 2 C s
65 3.590191 3 H s 45 -3.139518 2 C s
94 2.182640 4 S s 48 -2.113372 2 C pz
47 -1.930934 2 C py 71 -1.879379 3 H py
46 -1.828706 2 C px 41 -1.648228 2 C s
Vector 75 Occ=0.000000D+00 E= 1.846901D+00
MO Center= 8.2D-01, -7.5D-01, -8.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.884703 4 S px 85 -1.575323 4 S px
91 -1.168231 4 S px 49 0.769342 2 C s
90 0.731565 4 S pz 89 0.725975 4 S py
66 -0.688359 3 H s 87 -0.637344 4 S pz
95 0.596844 4 S px 86 -0.587513 4 S py
Vector 76 Occ=0.000000D+00 E= 1.907251D+00
MO Center= 8.8D-01, -8.6D-01, -7.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.715769 4 S py 78 2.004865 4 S s
86 -1.748529 4 S py 48 1.162204 2 C pz
94 -1.151570 4 S s 92 -1.063534 4 S py
109 -1.028077 5 H s 88 -0.953123 4 S px
45 -0.689651 2 C s 49 0.688999 2 C s
Vector 77 Occ=0.000000D+00 E= 2.056556D+00
MO Center= 8.4D-01, -7.8D-01, -8.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.310208 4 S pz 94 -2.757442 4 S s
45 -2.224953 2 C s 78 1.827848 4 S s
49 1.765872 2 C s 87 -1.721041 4 S pz
48 1.604072 2 C pz 52 -1.116774 2 C pz
88 -1.089008 4 S px 93 -0.798111 4 S pz
Vector 78 Occ=0.000000D+00 E= 2.314398D+00
MO Center= 5.6D-01, -6.2D-01, -6.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.855287 4 S d -2 103 -0.631897 4 S d -2
22 -0.557251 1 Cl s 15 -0.528952 1 Cl pz
18 0.519134 1 Cl pz 64 -0.521625 3 H s
102 -0.516367 4 S d 2 107 0.382109 4 S d 2
50 -0.312554 2 C px 45 0.292373 2 C s
Vector 79 Occ=0.000000D+00 E= 2.338527D+00
MO Center= 1.9D-01, -4.5D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.513807 4 S s 17 -1.014637 1 Cl py
14 0.967775 1 Cl py 49 -0.927913 2 C s
102 0.727357 4 S d 2 109 -0.716199 5 H s
107 -0.701002 4 S d 2 89 0.689196 4 S py
48 0.674708 2 C pz 20 0.614066 1 Cl py
Vector 80 Occ=0.000000D+00 E= 2.359212D+00
MO Center= 2.4D-01, -5.2D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.020417 1 Cl pz 15 0.963977 1 Cl pz
101 0.710007 4 S d 1 21 0.631385 1 Cl pz
106 -0.620219 4 S d 1 100 -0.525572 4 S d 0
105 0.413635 4 S d 0 49 -0.405889 2 C s
9 -0.382338 1 Cl pz 25 -0.358895 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.410064D+00
MO Center= -8.3D-01, -1.0D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.715846 1 Cl py 14 -1.551375 1 Cl py
20 -0.987932 1 Cl py 78 0.696720 4 S s
94 0.695674 4 S s 49 -0.612095 2 C s
8 0.604509 1 Cl py 45 -0.585740 2 C s
24 0.499752 1 Cl py 102 0.417691 4 S d 2
Vector 82 Occ=0.000000D+00 E= 2.416553D+00
MO Center= -4.7D-02, -3.2D-01, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.186547 1 Cl pz 15 -1.073226 1 Cl pz
104 0.824106 4 S d -1 109 0.755151 5 H s
21 -0.722642 1 Cl pz 99 -0.713745 4 S d -1
49 -0.599804 2 C s 94 0.570838 4 S s
47 -0.491350 2 C py 9 0.417881 1 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.441535D+00
MO Center= -4.7D-01, -1.9D-01, -2.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.158893 1 Cl pz 16 1.036117 1 Cl px
15 -1.022954 1 Cl pz 109 -0.936129 5 H s
49 -0.869076 2 C s 13 -0.860207 1 Cl px
104 -0.785794 4 S d -1 21 -0.677058 1 Cl pz
94 0.576717 4 S s 99 0.568077 4 S d -1
Vector 84 Occ=0.000000D+00 E= 2.485233D+00
MO Center= -1.3D+00, 1.3D-01, 6.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -0.806360 2 C s 27 0.781998 1 Cl d -1
64 -0.636517 3 H s 16 0.596721 1 Cl px
28 -0.525673 1 Cl d 0 65 0.518010 3 H s
32 -0.509064 1 Cl d -1 13 -0.490595 1 Cl px
66 0.471991 3 H s 46 0.446951 2 C px
Vector 85 Occ=0.000000D+00 E= 2.491010D+00
MO Center= -1.3D+00, 1.5D-01, 6.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.900317 2 C s 94 -1.234111 4 S s
16 0.995726 1 Cl px 22 -0.919440 1 Cl s
13 -0.781454 1 Cl px 28 -0.700082 1 Cl d 0
46 0.627027 2 C px 27 -0.579488 1 Cl d -1
6 0.461967 1 Cl s 109 -0.452898 5 H s
Vector 86 Occ=0.000000D+00 E= 2.518542D+00
MO Center= -4.0D-01, -2.1D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.233758 2 C px 16 1.135163 1 Cl px
45 0.958552 2 C s 90 -0.954000 4 S pz
22 -0.896042 1 Cl s 105 -0.893388 4 S d 0
94 0.887930 4 S s 13 -0.877010 1 Cl px
18 -0.714873 1 Cl pz 50 -0.704395 2 C px
Vector 87 Occ=0.000000D+00 E= 2.588774D+00
MO Center= -3.6D-01, -1.0D-01, 3.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.650863 4 S pz 109 1.603978 5 H s
45 -1.327444 2 C s 94 1.008589 4 S s
105 0.770224 4 S d 0 89 -0.701806 4 S py
78 0.678101 4 S s 22 -0.666903 1 Cl s
106 0.638001 4 S d 1 16 0.609196 1 Cl px
Vector 88 Occ=0.000000D+00 E= 2.613863D+00
MO Center= -1.3D+00, 1.4D-01, 7.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.843229 2 C s 22 -0.724427 1 Cl s
30 0.709408 1 Cl d 2 26 0.669989 1 Cl d -2
35 -0.600081 1 Cl d 2 47 0.602092 2 C py
94 -0.594484 4 S s 31 -0.576152 1 Cl d -2
78 -0.523700 4 S s 29 0.452447 1 Cl d 1
Vector 89 Occ=0.000000D+00 E= 2.640771D+00
MO Center= -8.9D-01, -7.0D-02, 4.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.437022 2 C pz 90 1.216420 4 S pz
78 1.116769 4 S s 45 -0.897927 2 C s
29 -0.758520 1 Cl d 1 94 -0.754674 4 S s
34 0.687518 1 Cl d 1 93 0.646749 4 S pz
88 -0.599451 4 S px 66 0.583015 3 H s
Vector 90 Occ=0.000000D+00 E= 2.755789D+00
MO Center= 1.1D-01, -2.0D-02, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.287422 2 C s 78 -1.812698 4 S s
109 1.815391 5 H s 94 1.123785 4 S s
108 -1.040447 5 H s 6 -0.989807 1 Cl s
110 -0.965614 5 H s 48 -0.946639 2 C pz
47 0.685048 2 C py 90 -0.578990 4 S pz
Vector 91 Occ=0.000000D+00 E= 2.761367D+00
MO Center= -9.2D-02, 1.4D-01, -1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.439614 5 H s 49 -1.564534 2 C s
46 1.176889 2 C px 6 1.142339 1 Cl s
78 -1.117531 4 S s 64 -1.100774 3 H s
94 1.081774 4 S s 108 -1.083379 5 H s
89 -0.954252 4 S py 110 -0.852698 5 H s
Vector 92 Occ=0.000000D+00 E= 2.842587D+00
MO Center= 5.6D-01, 2.1D-02, 8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.093560 3 H s 45 -3.364176 2 C s
49 2.874168 2 C s 47 -1.634425 2 C py
63 -1.462458 3 H s 51 1.146752 2 C py
66 -1.123180 3 H s 22 -0.847870 1 Cl s
71 -0.813588 3 H py 6 0.795618 1 Cl s
Vector 93 Occ=0.000000D+00 E= 3.044725D+00
MO Center= 1.8D-01, -4.4D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.070716 2 C s 49 -2.596907 2 C s
64 -2.184085 3 H s 78 -2.156791 4 S s
90 -1.793982 4 S pz 94 1.700516 4 S s
43 1.423351 2 C py 6 -1.397293 1 Cl s
16 -0.998020 1 Cl px 44 -0.919538 2 C pz
Vector 94 Occ=0.000000D+00 E= 3.277406D+00
MO Center= 8.4D-02, -3.7D-01, 7.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.863131 1 Cl s 16 1.484236 1 Cl px
42 1.361789 2 C px 46 1.034766 2 C px
90 -0.962069 4 S pz 44 -0.875311 2 C pz
38 -0.862177 2 C px 78 -0.815486 4 S s
13 -0.782983 1 Cl px 43 -0.684688 2 C py
Vector 95 Occ=0.000000D+00 E= 3.319545D+00
MO Center= 2.9D-01, -3.9D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.806381 3 H s 45 -1.616745 2 C s
44 -0.877855 2 C pz 49 0.788675 2 C s
43 -0.771878 2 C py 59 -0.756099 2 C d -1
61 0.707404 2 C d 1 42 -0.672971 2 C px
58 -0.659202 2 C d -2 47 -0.538240 2 C py
Vector 96 Occ=0.000000D+00 E= 3.441359D+00
MO Center= 2.4D-01, -4.0D-01, 7.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.333354 3 H s 44 -1.717357 2 C pz
42 -1.462994 2 C px 43 -1.385121 2 C py
71 -1.079498 3 H py 45 -1.021005 2 C s
65 0.898029 3 H s 6 -0.848076 1 Cl s
40 0.839540 2 C pz 70 -0.821044 3 H px
Vector 97 Occ=0.000000D+00 E= 3.499953D+00
MO Center= 2.4D-01, -4.4D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.301176 2 C s 64 2.037591 3 H s
45 -0.911003 2 C s 48 -0.895019 2 C pz
58 -0.862658 2 C d -2 53 0.707651 2 C d -2
46 -0.666179 2 C px 66 -0.656679 3 H s
60 0.627049 2 C d 0 55 -0.600507 2 C d 0
Vector 98 Occ=0.000000D+00 E= 3.561865D+00
MO Center= 1.5D-01, -4.5D-01, 7.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.880237 1 Cl s 64 0.851334 3 H s
16 0.792682 1 Cl px 59 -0.713526 2 C d -1
48 -0.693792 2 C pz 90 -0.692644 4 S pz
45 -0.678561 2 C s 54 0.649681 2 C d -1
57 -0.639065 2 C d 2 42 0.618804 2 C px
Vector 99 Occ=0.000000D+00 E= 3.592743D+00
MO Center= 1.4D-01, -4.5D-01, 7.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.260961 2 C s 6 0.879660 1 Cl s
46 0.860689 2 C px 56 -0.840186 2 C d 1
16 0.710423 1 Cl px 64 -0.708152 3 H s
22 -0.692980 1 Cl s 42 0.677677 2 C px
61 0.674594 2 C d 1 65 -0.584143 3 H s
Vector 100 Occ=0.000000D+00 E= 3.687492D+00
MO Center= 1.8D-01, -4.8D-01, 7.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.533752 4 S s 48 1.189241 2 C pz
60 -1.027008 2 C d 0 55 0.933396 2 C d 0
94 -0.898400 4 S s 46 -0.880165 2 C px
6 -0.778383 1 Cl s 47 0.557425 2 C py
64 -0.540670 3 H s 61 -0.529244 2 C d 1
Vector 101 Occ=0.000000D+00 E= 3.875711D+00
MO Center= 7.9D-01, 4.7D-01, -1.6D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.134022 5 H px 115 -0.730579 5 H px
49 0.700770 2 C s 22 -0.624780 1 Cl s
114 0.401888 5 H pz 113 0.310923 5 H py
117 -0.265262 5 H pz 91 0.247753 4 S px
94 -0.211271 4 S s 50 -0.210016 2 C px
Vector 102 Occ=0.000000D+00 E= 3.915139D+00
MO Center= 7.7D-01, 4.1D-01, -1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.801024 5 H pz 49 0.793464 2 C s
113 0.717010 5 H py 116 -0.560821 5 H py
22 -0.496977 1 Cl s 112 -0.496861 5 H px
117 -0.471400 5 H pz 65 -0.419128 3 H s
94 0.388078 4 S s 51 0.362700 2 C py
Vector 103 Occ=0.000000D+00 E= 4.029108D+00
MO Center= 7.7D-01, 4.0D-01, -9.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.664366 4 S s 113 -0.979161 5 H py
116 0.983239 5 H py 110 -0.820583 5 H s
117 -0.614230 5 H pz 114 0.588802 5 H pz
48 0.581298 2 C pz 94 -0.566992 4 S s
45 -0.561908 2 C s 89 0.533960 4 S py
Vector 104 Occ=0.000000D+00 E= 4.112144D+00
MO Center= 7.2D-01, 1.1D-01, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.303962 2 C s 67 -0.917480 3 H px
70 0.913378 3 H px 94 -0.807404 4 S s
68 0.719849 3 H py 47 0.591988 2 C py
46 -0.578120 2 C px 71 -0.538736 3 H py
78 0.477211 4 S s 62 -0.417438 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.155900D+00
MO Center= 7.4D-01, 2.1D-01, 4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.489227 2 C s 22 -1.075139 1 Cl s
72 0.930521 3 H pz 69 -0.894074 3 H pz
65 -0.709749 3 H s 110 -0.662821 5 H s
114 0.630476 5 H pz 94 -0.623549 4 S s
117 -0.597756 5 H pz 51 0.417151 2 C py
Vector 106 Occ=0.000000D+00 E= 4.841530D+00
MO Center= 6.0D-01, -2.7D-02, 1.1D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.995740 2 C s 65 -1.505717 3 H s
45 1.180229 2 C s 94 -0.828136 4 S s
68 -0.816076 3 H py 67 -0.686580 3 H px
69 -0.668102 3 H pz 22 -0.627367 1 Cl s
53 -0.507450 2 C d -2 47 0.488944 2 C py
Vector 107 Occ=0.000000D+00 E= 7.926716D+00
MO Center= 8.6D-01, -7.3D-01, -8.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.992553 4 S s 75 -2.547455 4 S s
77 -1.822533 4 S s 78 0.850108 4 S s
49 -0.547666 2 C s 94 -0.511898 4 S s
111 0.468154 5 H s 74 0.453140 4 S s
96 -0.325072 4 S py 64 0.292522 3 H s
Vector 108 Occ=0.000000D+00 E= 9.780694D+00
MO Center= -1.5D+00, 2.1D-01, 7.6D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.184921 1 Cl s 3 -2.672955 1 Cl s
5 -2.062090 1 Cl s 6 1.799757 1 Cl s
22 -1.657075 1 Cl s 45 -0.778721 2 C s
23 -0.640095 1 Cl px 50 -0.640735 2 C px
49 0.626391 2 C s 94 0.621956 4 S s
Vector 109 Occ=0.000000D+00 E= 1.729065D+01
MO Center= 8.7D-01, -7.5D-01, -8.9D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.206383 4 S px 79 -1.059162 4 S px
85 -0.844125 4 S px 88 0.547136 4 S px
84 0.484232 4 S pz 83 0.463714 4 S py
81 -0.425160 4 S pz 80 -0.407077 4 S py
87 -0.338618 4 S pz 86 -0.325416 4 S py
Vector 110 Occ=0.000000D+00 E= 1.734550D+01
MO Center= 8.7D-01, -7.5D-01, -8.8D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.305570 4 S py 80 -1.141052 4 S py
86 -0.948587 4 S py 89 0.753958 4 S py
82 -0.455583 4 S px 79 0.398311 4 S px
78 0.356438 4 S s 85 0.328065 4 S px
92 -0.300824 4 S py 88 -0.241987 4 S px
Vector 111 Occ=0.000000D+00 E= 1.754489D+01
MO Center= 8.7D-01, -7.5D-01, -8.8D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.317720 4 S pz 90 1.162354 4 S pz
81 -1.134020 4 S pz 87 -1.065992 4 S pz
45 -1.000350 2 C s 94 -0.887228 4 S s
78 0.733982 4 S s 49 0.690794 2 C s
48 0.517747 2 C pz 82 -0.505161 4 S px
Vector 112 Occ=0.000000D+00 E= 2.357061D+01
MO Center= 2.1D-01, -5.1D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.203178 2 C s 36 2.028705 2 C s
41 0.665466 2 C s 64 -0.615997 3 H s
49 0.585647 2 C s 94 -0.435577 4 S s
48 0.270381 2 C pz 46 0.224131 2 C px
78 0.212096 4 S s 43 0.198483 2 C py
Vector 113 Occ=0.000000D+00 E= 2.586594D+01
MO Center= -1.5D+00, 2.1D-01, 7.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.067780 1 Cl py 8 3.038916 1 Cl py
14 -2.162938 1 Cl py 12 -1.189744 1 Cl pz
9 -1.178509 1 Cl pz 17 1.137277 1 Cl py
10 1.018712 1 Cl px 7 1.009065 1 Cl px
15 0.838336 1 Cl pz 13 -0.717851 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.593673D+01
MO Center= -1.5D+00, 2.1D-01, 7.7D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.225557 1 Cl pz 9 3.197272 1 Cl pz
15 -2.286033 1 Cl pz 18 1.222844 1 Cl pz
11 1.032205 1 Cl py 8 1.023126 1 Cl py
14 -0.731272 1 Cl py 10 0.659977 1 Cl px
7 0.654307 1 Cl px 21 -0.580228 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.683032D+01
MO Center= -1.5D+00, 2.0D-01, 7.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.304081 1 Cl px 10 3.305158 1 Cl px
13 -2.521468 1 Cl px 16 1.708519 1 Cl px
8 -1.209576 1 Cl py 11 -1.209913 1 Cl py
6 1.039014 1 Cl s 14 0.923624 1 Cl py
45 -0.891294 2 C s 46 0.635653 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884306D+02
MO Center= 8.7D-01, -7.5D-01, -8.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880194 4 S s 73 -1.538390 4 S s
75 -1.362224 4 S s 76 0.903948 4 S s
77 -0.395682 4 S s 78 0.199131 4 S s
49 -0.127830 2 C s 94 -0.121708 4 S s
111 0.102508 5 H s 96 -0.071558 4 S py
Vector 117 Occ=0.000000D+00 E= 2.150802D+02
MO Center= -1.5D+00, 2.1D-01, 7.6D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918477 1 Cl s 1 -1.542261 1 Cl s
3 -1.455616 1 Cl s 4 0.994044 1 Cl s
5 -0.466837 1 Cl s 6 0.401027 1 Cl s
22 -0.377450 1 Cl s 45 -0.170063 2 C s
50 -0.147471 2 C px 23 -0.144971 1 Cl px
center of mass
--------------
x = -0.47238362 y = -0.51621846 z = 0.15731001
moments of inertia (a.u.)
------------------
259.791731091433 135.667838521290 218.641187634841
135.667838521290 550.616340614077 -84.300668501923
218.641187634841 -84.300668501923 411.520640226835
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.190343 8.213674 8.213674 -16.237004
1 0 1 0 1.066635 10.774571 10.774571 -20.482507
1 0 0 1 -0.187959 -2.750977 -2.750977 5.313995
2 2 0 0 -33.501513 -108.294705 -108.294705 183.087898
2 1 1 0 1.887277 29.198381 29.198381 -56.509484
2 1 0 1 2.811564 56.848367 56.848367 -110.885170
2 0 2 0 -31.769642 -36.569268 -36.569268 41.368894
2 0 1 1 0.733633 -18.489986 -18.489986 37.713605
2 0 0 2 -32.548760 -70.080173 -70.080173 107.611587
Line search:
step= 1.00 grad=-2.5D-03 hess= 5.6D-04 energy= -897.313034 mode=downhill
new step= 2.21 predicted energy= -897.313853
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.50261668 0.20324698 0.81532984
2 C 6.0000 0.20586045 -0.54496124 0.72429359
3 H 1.0000 0.77541795 0.24619744 1.24835121
4 S 16.0000 0.84959819 -0.77507610 -0.91169902
5 H 1.0000 0.85235082 0.48051706 -1.62344806
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 124.5086299494
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-17.1737937770 -21.7111977484 6.1304368316
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 332.7
Time prior to 1st pass: 332.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3120980011 -1.02D+03 1.95D-03 8.34D-03 333.5
d= 0,ls=0.0,diis 2 -897.3137054187 -1.61D-03 1.11D-03 1.27D-03 334.2
d= 0,ls=0.0,diis 3 -897.3132663945 4.39D-04 1.00D-03 4.44D-03 335.0
d= 0,ls=0.0,diis 4 -897.3138656390 -5.99D-04 3.74D-04 1.44D-04 335.7
d= 0,ls=0.0,diis 5 -897.3138908902 -2.53D-05 5.56D-05 1.09D-05 336.5
d= 0,ls=0.0,diis 6 -897.3138923983 -1.51D-06 1.12D-05 3.89D-07 337.2
d= 0,ls=0.0,diis 7 -897.3138924530 -5.48D-08 3.02D-06 4.46D-08 337.9
Total DFT energy = -897.313892453049
One electron energy = -1494.355747824674
Coulomb energy = 532.323278421837
Exchange-Corr. energy = -59.790052999565
Nuclear repulsion energy = 124.508629949354
Numeric. integr. density = 42.000004744801
Total iterative time = 5.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004866D+02
MO Center= -1.5D+00, 2.0D-01, 8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653733 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785395D+01
MO Center= 8.5D-01, -7.8D-01, -9.1D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654016 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.723970D+00
MO Center= 2.1D-01, -5.4D-01, 7.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563370 2 C s 37 0.462712 2 C s
Vector 4 Occ=2.000000D+00 E=-8.978672D+00
MO Center= -1.5D+00, 2.0D-01, 8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610405 1 Cl s 3 0.496135 1 Cl s
2 -0.326367 1 Cl s 1 -0.121768 1 Cl s
5 0.062357 1 Cl s 6 -0.029373 1 Cl s
22 0.025653 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.486209D+00
MO Center= 8.5D-01, -7.7D-01, -9.1D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593127 4 S s 75 0.515686 4 S s
74 -0.319546 4 S s 73 -0.119596 4 S s
77 0.057077 4 S s
Vector 6 Occ=2.000000D+00 E=-6.804056D+00
MO Center= -1.5D+00, 2.0D-01, 8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.115960 1 Cl px 8 -0.513580 1 Cl py
10 0.301058 1 Cl px 11 -0.138549 1 Cl py
9 -0.090151 1 Cl pz 13 0.049533 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.795210D+00
MO Center= -1.5D+00, 2.0D-01, 8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.225770 1 Cl pz 12 0.330596 1 Cl pz
7 0.117208 1 Cl px 15 0.054020 1 Cl pz
8 0.039518 1 Cl py 10 0.031612 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.794877D+00
MO Center= -1.5D+00, 2.0D-01, 8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.119116 1 Cl py 7 0.508186 1 Cl px
11 0.301827 1 Cl py 10 0.137060 1 Cl px
9 -0.084678 1 Cl pz 14 0.049298 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.509678D+00
MO Center= 8.5D-01, -7.8D-01, -9.1D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.546682 4 S pz 83 -0.424326 4 S py
81 0.292166 4 S pz 80 -0.226706 4 S py
82 -0.143002 4 S px 79 -0.076433 4 S px
87 0.048486 4 S pz 86 -0.037070 4 S py
Vector 10 Occ=2.000000D+00 E=-5.503852D+00
MO Center= 8.5D-01, -7.8D-01, -9.1D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.542247 4 S py 84 0.343215 4 S pz
82 -0.296004 4 S px 80 0.289853 4 S py
81 0.183526 4 S pz 79 -0.158246 4 S px
86 0.046994 4 S py 87 0.030264 4 S pz
85 -0.025824 4 S px
Vector 11 Occ=2.000000D+00 E=-5.498368D+00
MO Center= 8.5D-01, -7.8D-01, -9.1D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.625769 4 S px 79 0.334600 4 S px
84 0.287508 4 S pz 83 0.159579 4 S py
81 0.153743 4 S pz 80 0.085329 4 S py
85 0.053515 4 S px
Vector 12 Occ=2.000000D+00 E=-5.665760D-01
MO Center= -9.3D-01, 4.1D-03, 6.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.514068 1 Cl s 6 0.487488 1 Cl s
4 -0.342646 1 Cl s 41 0.207937 2 C s
3 -0.185885 1 Cl s 77 0.163705 4 S s
78 0.104352 4 S s 76 -0.093836 4 S s
2 0.091670 1 Cl s 22 -0.084252 1 Cl s
Vector 13 Occ=2.000000D+00 E=-4.840344D-01
MO Center= 3.2D-01, -4.3D-01, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.531287 4 S s 78 0.330445 4 S s
76 -0.296193 4 S s 5 -0.281216 1 Cl s
6 -0.265097 1 Cl s 4 0.182997 1 Cl s
75 -0.175679 4 S s 41 0.161661 2 C s
3 0.099349 1 Cl s 45 0.091228 2 C s
Vector 14 Occ=2.000000D+00 E=-3.333743D-01
MO Center= 2.0D-01, -1.8D-01, 1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.351800 2 C s 77 -0.294506 4 S s
45 0.248510 2 C s 78 -0.226081 4 S s
6 -0.217485 1 Cl s 5 -0.199330 1 Cl s
76 0.159703 4 S s 64 0.145811 3 H s
90 0.144804 4 S pz 16 0.138371 1 Cl px
Vector 15 Occ=2.000000D+00 E=-2.030051D-01
MO Center= 4.7D-01, -3.0D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.263156 4 S pz 89 -0.210968 4 S py
109 -0.180655 5 H s 44 -0.150128 2 C pz
87 0.137697 4 S pz 43 -0.129950 2 C py
16 -0.127957 1 Cl px 108 -0.117174 5 H s
86 -0.111068 4 S py 110 -0.108705 5 H s
Vector 16 Occ=2.000000D+00 E=-1.726180D-01
MO Center= -5.5D-01, -5.7D-02, 7.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.290604 1 Cl px 17 -0.227257 1 Cl py
42 -0.225527 2 C px 7 -0.186535 1 Cl px
19 0.147726 1 Cl px 38 -0.145220 2 C px
8 0.143712 1 Cl py 46 -0.140942 2 C px
13 0.136637 1 Cl px 64 -0.136964 3 H s
Vector 17 Occ=2.000000D+00 E=-1.243913D-01
MO Center= -2.3D-02, -4.3D-01, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.284296 1 Cl pz 89 -0.274841 4 S py
78 0.226111 4 S s 9 -0.177184 1 Cl pz
21 0.168232 1 Cl pz 77 0.165878 4 S s
86 -0.144618 4 S py 88 0.145084 4 S px
17 -0.139452 1 Cl py 44 0.139335 2 C pz
Vector 18 Occ=2.000000D+00 E=-9.166846D-02
MO Center= -9.7D-01, -3.7D-02, 4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.394604 1 Cl py 16 0.271168 1 Cl px
20 0.256337 1 Cl py 8 -0.243809 1 Cl py
14 0.180131 1 Cl py 19 0.177212 1 Cl px
89 -0.176917 4 S py 7 -0.171191 1 Cl px
78 0.167075 4 S s 13 0.128102 1 Cl px
Vector 19 Occ=2.000000D+00 E=-6.601403D-02
MO Center= -8.2D-01, -5.3D-02, 4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.443096 1 Cl pz 21 0.309717 1 Cl pz
9 -0.274341 1 Cl pz 15 0.205566 1 Cl pz
90 0.156267 4 S pz 89 0.154917 4 S py
17 0.147552 1 Cl py 88 -0.120590 4 S px
64 -0.107640 3 H s 44 -0.106392 2 C pz
Vector 20 Occ=2.000000D+00 E=-2.845323D-02
MO Center= 6.5D-01, -6.4D-01, -6.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.476297 4 S px 91 0.296060 4 S px
85 0.229212 4 S px 90 0.223332 4 S pz
82 -0.160174 4 S px 16 0.152023 1 Cl px
93 0.142485 4 S pz 89 0.117366 4 S py
87 0.105683 4 S pz 49 -0.104089 2 C s
Vector 21 Occ=2.000000D+00 E= 2.894652D-02
MO Center= 8.0D-02, -5.1D-01, 4.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.340350 2 C s 47 -0.293907 2 C py
49 -0.288512 2 C s 51 -0.283152 2 C py
43 -0.268624 2 C py 111 0.251065 5 H s
22 0.239387 1 Cl s 110 0.234046 5 H s
17 0.209204 1 Cl py 78 -0.195201 4 S s
Vector 22 Occ=0.000000D+00 E= 1.113222D-01
MO Center= 1.2D+00, 8.5D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.527588 5 H s 94 2.374676 4 S s
66 -1.214977 3 H s 96 0.931217 4 S py
49 0.665779 2 C s 52 0.426188 2 C pz
95 -0.326511 4 S px 22 -0.304355 1 Cl s
45 0.209044 2 C s 93 -0.192461 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.292966D-01
MO Center= 1.2D+00, 2.5D-01, 8.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.580590 2 C s 94 -3.466157 4 S s
66 -3.171526 3 H s 111 1.473519 5 H s
22 -1.265455 1 Cl s 51 1.180980 2 C py
96 -0.878837 4 S py 97 -0.857816 4 S pz
52 -0.523658 2 C pz 23 -0.521045 1 Cl px
Vector 24 Occ=0.000000D+00 E= 1.413171D-01
MO Center= -1.6D+00, 5.5D-01, 8.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.406104 1 Cl s 50 1.620750 2 C px
49 -1.583564 2 C s 23 1.547621 1 Cl px
66 -1.381968 3 H s 24 -0.803438 1 Cl py
94 -0.704741 4 S s 111 0.677324 5 H s
95 -0.353429 4 S px 45 -0.256697 2 C s
Vector 25 Occ=0.000000D+00 E= 1.555900D-01
MO Center= 1.1D+00, -3.3D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.241823 1 Cl s 66 2.170177 3 H s
49 -2.077045 2 C s 97 -1.844148 4 S pz
111 -1.611025 5 H s 95 1.285122 4 S px
51 -1.226403 2 C py 23 1.126176 1 Cl px
50 0.748354 2 C px 52 -0.714812 2 C pz
Vector 26 Occ=0.000000D+00 E= 1.686523D-01
MO Center= -1.8D-02, -1.3D+00, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.049866 4 S s 49 -1.702417 2 C s
52 1.596995 2 C pz 96 -1.384561 4 S py
66 -1.199891 3 H s 95 -1.165105 4 S px
92 0.839742 4 S py 97 0.661000 4 S pz
51 0.650251 2 C py 111 0.457962 5 H s
Vector 27 Occ=0.000000D+00 E= 1.818858D-01
MO Center= 1.3D+00, -1.1D+00, -7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.538606 4 S s 97 3.475275 4 S pz
66 -2.451244 3 H s 49 -1.953615 2 C s
111 1.671600 5 H s 52 1.609007 2 C pz
50 -1.218023 2 C px 51 1.069285 2 C py
22 -1.054542 1 Cl s 96 -0.925451 4 S py
Vector 28 Occ=0.000000D+00 E= 2.003064D-01
MO Center= 3.7D-01, -3.9D-01, -6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.222342 2 C s 94 -4.280773 4 S s
22 -2.303218 1 Cl s 52 -2.133297 2 C pz
96 -1.702980 4 S py 51 1.016641 2 C py
66 1.013663 3 H s 110 1.012309 5 H s
97 -0.780301 4 S pz 50 -0.755278 2 C px
Vector 29 Occ=0.000000D+00 E= 2.085822D-01
MO Center= -1.1D+00, 1.7D-01, 5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.820548 4 S s 111 -1.574625 5 H s
25 1.292569 1 Cl pz 96 1.077845 4 S py
110 0.871360 5 H s 49 0.776622 2 C s
78 -0.739111 4 S s 92 -0.633932 4 S py
22 -0.628499 1 Cl s 23 -0.631013 1 Cl px
Vector 30 Occ=0.000000D+00 E= 2.141822D-01
MO Center= -7.4D-01, -2.0D-01, -8.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.998268 5 H s 49 -2.474550 2 C s
94 -2.001315 4 S s 97 1.490740 4 S pz
96 -1.248052 4 S py 23 1.090224 1 Cl px
95 -1.010456 4 S px 24 -0.767425 1 Cl py
25 0.763837 1 Cl pz 45 0.737266 2 C s
Vector 31 Occ=0.000000D+00 E= 2.166433D-01
MO Center= -7.0D-01, 1.7D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859359 3 H s 111 -1.686117 5 H s
24 -1.348340 1 Cl py 52 -0.794207 2 C pz
49 -0.751119 2 C s 96 0.742483 4 S py
20 0.646714 1 Cl py 78 -0.624518 4 S s
94 0.626398 4 S s 25 -0.519687 1 Cl pz
Vector 32 Occ=0.000000D+00 E= 2.259716D-01
MO Center= 6.8D-01, -6.1D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.741867 2 C s 94 -5.460437 4 S s
22 -4.967071 1 Cl s 51 2.569737 2 C py
50 -2.193735 2 C px 111 2.006660 5 H s
96 -1.893745 4 S py 52 -1.842464 2 C pz
23 -1.446207 1 Cl px 95 1.433256 4 S px
Vector 33 Occ=0.000000D+00 E= 2.373574D-01
MO Center= 8.3D-02, -3.2D-01, 7.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 9.429430 4 S s 49 -4.710581 2 C s
52 3.849599 2 C pz 111 -2.897794 5 H s
50 -2.069114 2 C px 96 1.791927 4 S py
93 1.430858 4 S pz 66 -1.404032 3 H s
25 -1.074858 1 Cl pz 22 -0.763220 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.458039D-01
MO Center= 1.6D-01, -5.1D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.500960 2 C s 94 -8.698962 4 S s
96 -2.532343 4 S py 111 2.440465 5 H s
51 2.364532 2 C py 97 -1.856329 4 S pz
22 -1.648552 1 Cl s 66 -1.502912 3 H s
50 1.454232 2 C px 23 -1.353271 1 Cl px
Vector 35 Occ=0.000000D+00 E= 2.527724D-01
MO Center= -4.1D-01, -6.0D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.035892 2 C s 94 -5.934544 4 S s
22 -3.059886 1 Cl s 50 -2.529614 2 C px
66 2.206263 3 H s 95 1.774683 4 S px
25 -1.515428 1 Cl pz 97 -1.155137 4 S pz
110 0.968715 5 H s 52 -0.955997 2 C pz
Vector 36 Occ=0.000000D+00 E= 2.743476D-01
MO Center= 4.7D-01, -4.7D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 5.632939 3 H s 51 -4.459771 2 C py
97 -3.539236 4 S pz 52 -3.307758 2 C pz
94 -3.192341 4 S s 111 -2.387684 5 H s
49 -2.046289 2 C s 96 1.833880 4 S py
93 1.599398 4 S pz 22 1.218784 1 Cl s
Vector 37 Occ=0.000000D+00 E= 2.817726D-01
MO Center= 8.9D-01, -4.9D-01, 9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.492775 2 C s 94 -9.192611 4 S s
22 -3.520974 1 Cl s 66 -3.051469 3 H s
52 -3.000834 2 C pz 97 -2.901036 4 S pz
45 -1.228824 2 C s 23 -1.083962 1 Cl px
50 1.001085 2 C px 95 0.754938 4 S px
Vector 38 Occ=0.000000D+00 E= 3.110758D-01
MO Center= -7.4D-01, -2.2D-01, 7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 13.046158 1 Cl s 94 -8.998278 4 S s
50 5.554394 2 C px 49 -5.460335 2 C s
23 4.090486 1 Cl px 52 -3.291758 2 C pz
51 -3.043795 2 C py 97 -2.775772 4 S pz
24 -1.997080 1 Cl py 66 1.899314 3 H s
Vector 39 Occ=0.000000D+00 E= 3.379603D-01
MO Center= 6.6D-01, 4.1D-02, 5.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.695680 2 C s 94 -7.676964 4 S s
22 -5.863127 1 Cl s 65 -4.921462 3 H s
51 2.823253 2 C py 52 -2.463346 2 C pz
97 -2.101929 4 S pz 45 1.598736 2 C s
23 -1.562198 1 Cl px 47 1.314766 2 C py
Vector 40 Occ=0.000000D+00 E= 4.506642D-01
MO Center= 8.2D-01, -9.1D-01, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.266530 4 S pz 49 2.250140 2 C s
22 -2.003448 1 Cl s 92 1.638311 4 S py
97 -1.248146 4 S pz 65 -1.207761 3 H s
94 1.175148 4 S s 51 1.039465 2 C py
91 -1.019341 4 S px 96 -0.923813 4 S py
Vector 41 Occ=0.000000D+00 E= 4.600254D-01
MO Center= 8.6D-01, -1.2D+00, -8.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.089750 4 S s 49 -2.965195 2 C s
96 2.722686 4 S py 92 -2.511318 4 S py
93 1.642437 4 S pz 111 -1.516247 5 H s
52 1.194703 2 C pz 97 -0.725226 4 S pz
89 0.643299 4 S py 51 -0.499150 2 C py
Vector 42 Occ=0.000000D+00 E= 4.687780D-01
MO Center= 8.4D-01, -7.9D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.554885 4 S px 95 -1.722678 4 S px
94 -1.573728 4 S s 97 -0.899288 4 S pz
66 0.893873 3 H s 88 -0.887701 4 S px
50 0.745771 2 C px 92 0.653555 4 S py
22 0.646858 1 Cl s 65 -0.649411 3 H s
Vector 43 Occ=0.000000D+00 E= 4.929689D-01
MO Center= -1.4D-01, -2.0D-02, -3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.208826 5 H s 66 1.379895 3 H s
94 -1.282095 4 S s 19 1.154094 1 Cl px
23 -0.828305 1 Cl px 92 -0.781995 4 S py
49 -0.698157 2 C s 109 -0.592624 5 H s
6 0.576734 1 Cl s 111 -0.485756 5 H s
Vector 44 Occ=0.000000D+00 E= 5.124908D-01
MO Center= 7.1D-01, -4.8D-01, -6.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.108635 1 Cl s 49 -2.735649 2 C s
50 1.625813 2 C px 110 1.228832 5 H s
23 0.774379 1 Cl px 94 -0.591433 4 S s
97 -0.568118 4 S pz 51 -0.562565 2 C py
92 -0.544993 4 S py 93 0.516711 4 S pz
Vector 45 Occ=0.000000D+00 E= 5.263097D-01
MO Center= -9.5D-02, 1.2D-02, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.871629 2 C s 22 -3.348955 1 Cl s
94 -2.615575 4 S s 65 -2.267926 3 H s
110 -2.173299 5 H s 66 -1.991348 3 H s
51 1.836408 2 C py 93 -1.694093 4 S pz
23 -1.596999 1 Cl px 111 1.238205 5 H s
Vector 46 Occ=0.000000D+00 E= 5.434586D-01
MO Center= 1.4D-01, -4.3D-01, -4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.384050 2 C s 110 2.193312 5 H s
93 1.262726 4 S pz 92 -1.195032 4 S py
94 -1.128729 4 S s 19 -0.983975 1 Cl px
22 -0.985598 1 Cl s 97 -0.921036 4 S pz
111 -0.721967 5 H s 51 0.700295 2 C py
Vector 47 Occ=0.000000D+00 E= 5.629178D-01
MO Center= -4.5D-01, 1.1D-01, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.896393 2 C s 94 -4.041237 4 S s
22 -3.111588 1 Cl s 51 2.694650 2 C py
65 -2.380845 3 H s 66 -2.094244 3 H s
111 1.678309 5 H s 93 -1.579143 4 S pz
96 -1.435164 4 S py 45 0.839115 2 C s
Vector 48 Occ=0.000000D+00 E= 5.723768D-01
MO Center= -9.3D-01, -1.5D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.247744 2 C s 19 1.833744 1 Cl px
45 -1.674017 2 C s 23 -1.052213 1 Cl px
93 1.004120 4 S pz 110 0.985938 5 H s
51 0.820863 2 C py 97 -0.812779 4 S pz
94 -0.806928 4 S s 65 -0.709883 3 H s
Vector 49 Occ=0.000000D+00 E= 5.868850D-01
MO Center= -1.1D+00, 8.7D-02, 3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.369602 2 C s 94 -2.622044 4 S s
52 -1.560640 2 C pz 48 1.364047 2 C pz
22 -1.344138 1 Cl s 21 -1.283349 1 Cl pz
25 1.252255 1 Cl pz 78 0.959512 4 S s
97 -0.873207 4 S pz 19 -0.852296 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.082597D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.219593 2 C s 20 1.858003 1 Cl py
24 -1.103233 1 Cl py 22 -1.074079 1 Cl s
17 -0.812051 1 Cl py 23 -0.725362 1 Cl px
94 -0.719139 4 S s 51 0.679030 2 C py
78 -0.442893 4 S s 19 0.439790 1 Cl px
Vector 51 Occ=0.000000D+00 E= 6.122968D-01
MO Center= -9.8D-01, 1.4D-01, 6.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.818606 4 S s 20 0.972841 1 Cl py
45 0.897282 2 C s 49 -0.863995 2 C s
52 0.809631 2 C pz 65 -0.804664 3 H s
24 -0.656654 1 Cl py 78 -0.639995 4 S s
51 0.625687 2 C py 21 -0.551542 1 Cl pz
Vector 52 Occ=0.000000D+00 E= 6.188936D-01
MO Center= -1.1D+00, -1.3D-02, 6.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.538857 3 H s 111 -1.442388 5 H s
21 1.400461 1 Cl pz 110 1.358774 5 H s
97 -1.181782 4 S pz 93 1.167173 4 S pz
25 -0.934779 1 Cl pz 92 -0.713743 4 S py
51 -0.701454 2 C py 52 -0.670593 2 C pz
Vector 53 Occ=0.000000D+00 E= 6.495470D-01
MO Center= -5.4D-01, -2.3D-01, 3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.622158 4 S s 22 2.510673 1 Cl s
49 -1.827315 2 C s 46 1.649787 2 C px
111 1.350338 5 H s 19 1.298117 1 Cl px
93 -1.219615 4 S pz 21 -0.816056 1 Cl pz
48 -0.731547 2 C pz 65 0.591578 3 H s
Vector 54 Occ=0.000000D+00 E= 6.872307D-01
MO Center= 3.1D-01, -1.9D-01, 8.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.412373 2 C s 65 -2.960555 3 H s
22 -2.377056 1 Cl s 45 1.918148 2 C s
51 1.767849 2 C py 94 -1.708205 4 S s
66 -1.488686 3 H s 78 -1.320019 4 S s
48 -1.173862 2 C pz 93 -0.903598 4 S pz
Vector 55 Occ=0.000000D+00 E= 7.101546D-01
MO Center= 4.1D-01, -2.7D-01, -3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.208624 4 S s 49 -2.867419 2 C s
78 -2.153718 4 S s 65 1.296385 3 H s
47 -1.221910 2 C py 66 -1.074379 3 H s
52 1.032840 2 C pz 45 -1.004256 2 C s
97 0.960592 4 S pz 77 0.936010 4 S s
Vector 56 Occ=0.000000D+00 E= 7.298736D-01
MO Center= 6.1D-01, -1.9D-02, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.437156 2 C s 65 -4.467253 3 H s
94 -2.715262 4 S s 45 2.266457 2 C s
46 1.958826 2 C px 48 1.869876 2 C pz
47 1.651221 2 C py 52 -1.643220 2 C pz
22 -1.632648 1 Cl s 66 1.301132 3 H s
Vector 57 Occ=0.000000D+00 E= 7.737734D-01
MO Center= -4.5D-01, -1.6D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 -1.636280 2 C pz 22 1.572956 1 Cl s
78 -1.540048 4 S s 46 1.415319 2 C px
93 -1.022196 4 S pz 21 0.903736 1 Cl pz
47 -0.874499 2 C py 19 0.818268 1 Cl px
66 -0.784559 3 H s 25 -0.607935 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.227106D-01
MO Center= 4.1D-01, -1.0D+00, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.226751 2 C s 22 -2.313089 1 Cl s
78 -1.931369 4 S s 47 1.613532 2 C py
97 -1.600216 4 S pz 94 -1.394910 4 S s
92 -1.254399 4 S py 96 1.248251 4 S py
111 -1.250600 5 H s 66 -0.940990 3 H s
Vector 59 Occ=0.000000D+00 E= 8.502352D-01
MO Center= -4.8D-01, -1.7D-01, 6.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.833891 1 Cl s 50 2.046778 2 C px
49 -1.806502 2 C s 45 -1.642594 2 C s
46 -1.371610 2 C px 94 -1.274997 4 S s
6 -1.006506 1 Cl s 78 0.978509 4 S s
64 0.814875 3 H s 23 0.760316 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.627173D-01
MO Center= 2.8D-01, -3.6D-01, -4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.150718 4 S s 78 -2.570948 4 S s
47 -1.927797 2 C py 66 -1.676952 3 H s
48 -1.421525 2 C pz 51 1.331854 2 C py
64 1.334378 3 H s 77 1.212764 4 S s
52 1.070830 2 C pz 22 -0.960042 1 Cl s
Vector 61 Occ=0.000000D+00 E= 8.932255D-01
MO Center= 5.8D-01, 6.2D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.019268 2 C s 47 1.001833 2 C py
65 -0.938235 3 H s 94 0.849688 4 S s
64 -0.734654 3 H s 93 0.682566 4 S pz
48 0.665712 2 C pz 49 -0.620898 2 C s
117 -0.608213 5 H pz 41 -0.514618 2 C s
Vector 62 Occ=0.000000D+00 E= 9.310458D-01
MO Center= 6.9D-01, 7.7D-02, -8.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.437466 4 S s 49 -1.583479 2 C s
78 -1.238833 4 S s 45 1.030164 2 C s
115 0.949932 5 H px 46 0.843014 2 C px
52 0.747341 2 C pz 97 0.661635 4 S pz
77 0.497906 4 S s 91 -0.495841 4 S px
Vector 63 Occ=0.000000D+00 E= 9.550097D-01
MO Center= 7.0D-01, -6.3D-01, -5.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.047541 2 C s 78 -2.945929 4 S s
94 -1.712703 4 S s 77 1.587277 4 S s
52 -1.171508 2 C pz 66 -0.865837 3 H s
111 -0.832728 5 H s 65 -0.783012 3 H s
110 0.711968 5 H s 92 -0.683351 4 S py
Vector 64 Occ=0.000000D+00 E= 9.824527D-01
MO Center= 2.0D-01, -7.7D-02, 4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.779370 2 C s 45 -1.704138 2 C s
94 -1.687115 4 S s 78 1.654166 4 S s
46 -1.027809 2 C px 64 0.984897 3 H s
51 0.816809 2 C py 77 -0.812384 4 S s
96 -0.799745 4 S py 66 -0.696903 3 H s
Vector 65 Occ=0.000000D+00 E= 1.052620D+00
MO Center= 5.9D-01, -2.9D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.408135 2 C s 45 -3.485689 2 C s
22 -2.313748 1 Cl s 94 -2.234837 4 S s
78 1.679483 4 S s 64 1.446384 3 H s
51 1.371955 2 C py 66 -1.228646 3 H s
92 1.161080 4 S py 96 -1.021119 4 S py
Vector 66 Occ=0.000000D+00 E= 1.074347D+00
MO Center= -4.0D-02, -4.4D-01, 1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.803647 2 C s 94 3.502316 4 S s
78 -3.249410 4 S s 22 -3.127971 1 Cl s
64 -1.562382 3 H s 48 -1.494975 2 C pz
97 1.467206 4 S pz 41 -1.362311 2 C s
50 -1.264772 2 C px 93 -1.071080 4 S pz
Vector 67 Occ=0.000000D+00 E= 1.205335D+00
MO Center= 7.3D-02, -2.2D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.450497 2 C pz 6 1.243591 1 Cl s
49 -1.063378 2 C s 22 -0.871266 1 Cl s
78 0.840248 4 S s 46 0.783116 2 C px
59 0.785224 2 C d -1 5 -0.759348 1 Cl s
64 -0.739014 3 H s 66 0.659329 3 H s
Vector 68 Occ=0.000000D+00 E= 1.238890D+00
MO Center= -4.7D-01, -1.6D-01, 7.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.647337 2 C s 22 3.620801 1 Cl s
6 -2.204035 1 Cl s 64 -2.085102 3 H s
5 1.888354 1 Cl s 45 1.887501 2 C s
23 1.487775 1 Cl px 51 -1.071044 2 C py
19 -0.885081 1 Cl px 47 0.878865 2 C py
Vector 69 Occ=0.000000D+00 E= 1.300523D+00
MO Center= 2.9D-01, -2.3D-01, 6.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.520858 2 C s 22 -1.903858 1 Cl s
45 1.262580 2 C s 46 1.067017 2 C px
61 1.066017 2 C d 1 65 -1.059228 3 H s
78 -1.036334 4 S s 47 0.997390 2 C py
72 0.926451 3 H pz 71 -0.853204 3 H py
Vector 70 Occ=0.000000D+00 E= 1.340095D+00
MO Center= 4.1D-01, -4.3D-02, 8.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.920138 4 S s 45 1.748726 2 C s
6 -1.353218 1 Cl s 116 -1.219140 5 H py
89 -1.129323 4 S py 110 1.119172 5 H s
65 -1.040849 3 H s 72 0.951110 3 H pz
109 0.905596 5 H s 49 0.833901 2 C s
Vector 71 Occ=0.000000D+00 E= 1.383893D+00
MO Center= 1.5D-01, -4.2D-01, 7.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.485773 2 C s 78 -3.873598 4 S s
48 -2.452502 2 C pz 90 -1.790795 4 S pz
6 -1.392660 1 Cl s 60 1.368974 2 C d 0
93 -1.236884 4 S pz 65 -1.132642 3 H s
61 0.979017 2 C d 1 97 0.885869 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.414341D+00
MO Center= 4.7D-01, 1.1D-01, -6.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.586062 2 C s 45 2.189998 2 C s
110 -2.151606 5 H s 6 -1.951080 1 Cl s
116 1.715870 5 H py 78 1.582847 4 S s
94 -1.469811 4 S s 109 -1.246847 5 H s
89 1.166919 4 S py 65 -1.058872 3 H s
Vector 73 Occ=0.000000D+00 E= 1.462182D+00
MO Center= -8.6D-02, -3.1D-01, 7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.995245 1 Cl s 46 3.277712 2 C px
48 -2.447360 2 C pz 47 -1.901958 2 C py
78 -1.850829 4 S s 94 1.851885 4 S s
22 -1.669067 1 Cl s 19 1.618308 1 Cl px
60 1.401031 2 C d 0 45 -1.370009 2 C s
Vector 74 Occ=0.000000D+00 E= 1.608919D+00
MO Center= 6.4D-01, 4.1D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.430468 2 C s 64 -4.215056 3 H s
65 -3.688137 3 H s 45 3.070901 2 C s
94 -2.313690 4 S s 47 2.130686 2 C py
71 2.051480 3 H py 48 1.922336 2 C pz
22 -1.862589 1 Cl s 46 1.867929 2 C px
Vector 75 Occ=0.000000D+00 E= 1.840829D+00
MO Center= 8.1D-01, -7.7D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.941748 4 S px 85 -1.634166 4 S px
91 -1.197987 4 S px 90 0.737127 4 S pz
49 0.705167 2 C s 87 -0.641687 4 S pz
66 -0.636403 3 H s 95 0.618846 4 S px
93 -0.516626 4 S pz 46 -0.496949 2 C px
Vector 76 Occ=0.000000D+00 E= 1.907656D+00
MO Center= 8.4D-01, -8.9D-01, -8.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.810694 4 S py 78 1.997503 4 S s
86 -1.810260 4 S py 48 1.099858 2 C pz
92 -1.102118 4 S py 109 -1.040669 5 H s
94 -1.034863 4 S s 45 -0.781508 2 C s
88 -0.665324 4 S px 116 0.586069 5 H py
Vector 77 Occ=0.000000D+00 E= 2.048787D+00
MO Center= 8.2D-01, -8.1D-01, -8.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.264408 4 S pz 94 -2.684049 4 S s
45 -2.162854 2 C s 78 1.837538 4 S s
87 -1.714800 4 S pz 48 1.631137 2 C pz
49 1.612860 2 C s 52 -1.104818 2 C pz
88 -1.108051 4 S px 93 -0.775680 4 S pz
Vector 78 Occ=0.000000D+00 E= 2.309489D+00
MO Center= 5.3D-01, -6.4D-01, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.917954 4 S d -2 103 -0.677026 4 S d -2
64 -0.590147 3 H s 15 -0.553490 1 Cl pz
18 0.545885 1 Cl pz 22 -0.363588 1 Cl s
102 -0.351778 4 S d 2 21 -0.305460 1 Cl pz
99 0.304390 4 S d -1 45 0.292641 2 C s
Vector 79 Occ=0.000000D+00 E= 2.339810D+00
MO Center= 1.6D-01, -4.9D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.530750 4 S s 17 -1.036097 1 Cl py
14 0.988401 1 Cl py 102 0.807102 4 S d 2
109 -0.796859 5 H s 107 -0.790890 4 S d 2
89 0.742365 4 S py 49 -0.646894 2 C s
20 0.636297 1 Cl py 48 0.607354 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.351600D+00
MO Center= 2.5D-01, -5.5D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.972862 1 Cl pz 15 0.924265 1 Cl pz
101 0.791866 4 S d 1 106 -0.688881 4 S d 1
21 0.610638 1 Cl pz 100 -0.476002 4 S d 0
9 -0.367621 1 Cl pz 25 -0.360921 1 Cl pz
105 0.354468 4 S d 0 98 0.295307 4 S d -2
Vector 81 Occ=0.000000D+00 E= 2.411678D+00
MO Center= -8.5D-01, -1.1D-01, 3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.742080 1 Cl py 14 -1.576572 1 Cl py
20 -0.999353 1 Cl py 78 0.832740 4 S s
45 -0.696561 2 C s 94 0.637438 4 S s
8 0.614629 1 Cl py 24 0.507808 1 Cl py
49 -0.449938 2 C s 102 0.433428 4 S d 2
Vector 82 Occ=0.000000D+00 E= 2.415668D+00
MO Center= 1.2D-01, -4.1D-01, -3.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.048405 1 Cl pz 15 0.953802 1 Cl pz
104 -0.872957 4 S d -1 99 0.763069 4 S d -1
109 -0.755195 5 H s 21 0.644179 1 Cl pz
94 -0.535794 4 S s 47 0.501899 2 C py
49 0.450668 2 C s 90 -0.406908 4 S pz
Vector 83 Occ=0.000000D+00 E= 2.438189D+00
MO Center= -6.1D-01, -1.4D-01, 8.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.253909 1 Cl pz 15 -1.118218 1 Cl pz
16 1.107229 1 Cl px 13 -0.914623 1 Cl px
109 -0.854042 5 H s 21 -0.740821 1 Cl pz
104 -0.716709 4 S d -1 49 -0.557701 2 C s
99 0.529215 4 S d -1 94 0.525908 4 S s
Vector 84 Occ=0.000000D+00 E= 2.489764D+00
MO Center= -1.3D+00, 1.3D-01, 7.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.047803 2 C s 16 -0.693072 1 Cl px
27 -0.691340 1 Cl d -1 64 0.682150 3 H s
28 0.652621 1 Cl d 0 65 -0.626560 3 H s
13 0.568325 1 Cl px 66 -0.481321 3 H s
46 -0.460798 2 C px 32 0.451723 1 Cl d -1
Vector 85 Occ=0.000000D+00 E= 2.491109D+00
MO Center= -1.3D+00, 1.4D-01, 7.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.076847 2 C s 94 -1.197474 4 S s
22 -0.932981 1 Cl s 16 0.853727 1 Cl px
27 -0.680183 1 Cl d -1 13 -0.666182 1 Cl px
28 -0.610042 1 Cl d 0 46 0.576168 2 C px
65 -0.478674 3 H s 32 0.451992 1 Cl d -1
Vector 86 Occ=0.000000D+00 E= 2.516497D+00
MO Center= -4.0D-01, -2.3D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.235351 2 C px 16 1.192061 1 Cl px
90 -0.949261 4 S pz 22 -0.944346 1 Cl s
13 -0.922299 1 Cl px 94 0.921093 4 S s
45 0.897030 2 C s 105 -0.893651 4 S d 0
18 -0.740017 1 Cl pz 6 0.722199 1 Cl s
Vector 87 Occ=0.000000D+00 E= 2.584763D+00
MO Center= -3.6D-01, -1.4D-01, 4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.650758 5 H s 90 1.603280 4 S pz
45 -1.197391 2 C s 94 0.947306 4 S s
105 0.832666 4 S d 0 89 -0.785985 4 S py
22 -0.773915 1 Cl s 107 0.653763 4 S d 2
16 0.648236 1 Cl px 48 0.594516 2 C pz
Vector 88 Occ=0.000000D+00 E= 2.611835D+00
MO Center= -1.3D+00, 1.2D-01, 7.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.416679 2 C s 47 0.824303 2 C py
30 0.772302 1 Cl d 2 26 0.722492 1 Cl d -2
94 -0.692966 4 S s 35 -0.661190 1 Cl d 2
31 -0.604709 1 Cl d -2 22 -0.487181 1 Cl s
45 0.442273 2 C s 78 -0.423760 4 S s
Vector 89 Occ=0.000000D+00 E= 2.634935D+00
MO Center= -9.8D-01, -1.7D-02, 6.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.356724 2 C pz 49 -1.271019 2 C s
78 1.004639 4 S s 90 0.975148 4 S pz
29 -0.839551 1 Cl d 1 66 0.754538 3 H s
64 -0.743616 3 H s 34 0.739025 1 Cl d 1
93 0.606320 4 S pz 51 -0.561300 2 C py
Vector 90 Occ=0.000000D+00 E= 2.746572D+00
MO Center= 1.3D-01, -8.7D-02, -2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.705731 2 C s 78 -1.906456 4 S s
109 1.614983 5 H s 6 -1.035346 1 Cl s
94 1.040413 4 S s 48 -1.020975 2 C pz
108 -0.965022 5 H s 110 -0.960102 5 H s
47 0.825273 2 C py 90 -0.787524 4 S pz
Vector 91 Occ=0.000000D+00 E= 2.747589D+00
MO Center= -6.0D-02, 1.5D-01, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.397439 5 H s 49 -1.690978 2 C s
94 1.206485 4 S s 78 -1.161930 4 S s
46 1.131079 2 C px 64 -1.096464 3 H s
108 -1.095063 5 H s 6 1.026389 1 Cl s
89 -0.927549 4 S py 110 -0.871671 5 H s
Vector 92 Occ=0.000000D+00 E= 2.854895D+00
MO Center= 5.3D-01, 9.0D-02, 7.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.043993 3 H s 45 -3.230883 2 C s
49 2.778526 2 C s 47 -1.564123 2 C py
63 -1.451908 3 H s 51 1.118476 2 C py
66 -1.076984 3 H s 109 1.050079 5 H s
71 -0.895475 3 H py 22 -0.873324 1 Cl s
Vector 93 Occ=0.000000D+00 E= 3.047638D+00
MO Center= 1.8D-01, -4.7D-01, 6.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.884797 2 C s 49 -2.432186 2 C s
78 -2.115206 4 S s 64 -2.067178 3 H s
90 -1.817030 4 S pz 94 1.640596 4 S s
43 1.403611 2 C py 6 -1.290206 1 Cl s
44 -1.031667 2 C pz 16 -0.927032 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.269155D+00
MO Center= 5.3D-02, -3.7D-01, 7.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.738162 1 Cl s 42 1.461007 2 C px
16 1.435336 1 Cl px 46 1.038866 2 C px
90 -0.910098 4 S pz 38 -0.905242 2 C px
78 -0.800917 4 S s 13 -0.788787 1 Cl px
64 -0.757646 3 H s 44 -0.693541 2 C pz
Vector 95 Occ=0.000000D+00 E= 3.312246D+00
MO Center= 2.8D-01, -4.0D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.621360 3 H s 45 -1.429894 2 C s
44 -0.852047 2 C pz 49 0.846362 2 C s
43 -0.834564 2 C py 59 -0.731403 2 C d -1
58 -0.657753 2 C d -2 61 0.621697 2 C d 1
47 -0.565303 2 C py 54 0.537288 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.421388D+00
MO Center= 2.5D-01, -4.0D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.385746 3 H s 44 -1.638878 2 C pz
43 -1.574815 2 C py 42 -1.381791 2 C px
45 -1.237083 2 C s 71 -1.208199 3 H py
65 0.925641 3 H s 40 0.807506 2 C pz
70 -0.795507 3 H px 72 -0.764988 3 H pz
Vector 97 Occ=0.000000D+00 E= 3.498000D+00
MO Center= 2.3D-01, -4.7D-01, 7.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.474478 2 C s 64 2.075423 3 H s
45 -1.024658 2 C s 58 -0.837969 2 C d -2
48 -0.777541 2 C pz 22 -0.686638 1 Cl s
94 -0.674738 4 S s 46 -0.654413 2 C px
66 -0.652176 3 H s 43 -0.647887 2 C py
Vector 98 Occ=0.000000D+00 E= 3.561308D+00
MO Center= 1.1D-01, -4.7D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.867886 1 Cl s 16 0.831120 1 Cl px
57 -0.775673 2 C d 2 49 0.737690 2 C s
64 0.722772 3 H s 90 -0.654926 4 S pz
42 0.650423 2 C px 45 -0.636159 2 C s
59 -0.601116 2 C d -1 62 0.579325 2 C d 2
Vector 99 Occ=0.000000D+00 E= 3.591714D+00
MO Center= 1.6D-01, -5.0D-01, 7.4D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.132855 2 C s 56 -0.894316 2 C d 1
64 -0.731014 3 H s 61 0.687821 2 C d 1
46 0.639843 2 C px 22 -0.572930 1 Cl s
54 -0.557778 2 C d -1 6 0.530435 1 Cl s
59 0.524284 2 C d -1 65 -0.504015 3 H s
Vector 100 Occ=0.000000D+00 E= 3.703890D+00
MO Center= 2.2D-01, -5.0D-01, 7.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.592572 4 S s 48 1.322916 2 C pz
60 -1.148064 2 C d 0 6 -1.138800 1 Cl s
46 -1.033767 2 C px 55 0.953147 2 C d 0
94 -0.947292 4 S s 47 0.773220 2 C py
64 -0.772635 3 H s 90 0.620390 4 S pz
Vector 101 Occ=0.000000D+00 E= 3.872124D+00
MO Center= 8.5D-01, 4.8D-01, -1.6D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.156492 5 H px 115 -0.742624 5 H px
49 0.559379 2 C s 22 -0.550174 1 Cl s
114 0.402965 5 H pz 117 -0.265463 5 H pz
91 0.251497 4 S px 113 0.218833 5 H py
50 -0.200944 2 C px 46 -0.199757 2 C px
Vector 102 Occ=0.000000D+00 E= 3.918287D+00
MO Center= 8.3D-01, 4.3D-01, -1.3D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.123987 2 C s 114 0.824911 5 H pz
113 0.732080 5 H py 22 -0.718153 1 Cl s
116 -0.574966 5 H py 117 -0.489403 5 H pz
65 -0.480109 3 H s 78 -0.443668 4 S s
112 -0.427587 5 H px 51 0.423970 2 C py
Vector 103 Occ=0.000000D+00 E= 4.027616D+00
MO Center= 8.1D-01, 4.2D-01, -9.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.639332 4 S s 116 0.998376 5 H py
113 -0.992249 5 H py 110 -0.816046 5 H s
48 0.614612 2 C pz 117 -0.578649 5 H pz
114 0.565742 5 H pz 89 0.533635 4 S py
94 -0.524910 4 S s 45 -0.496845 2 C s
Vector 104 Occ=0.000000D+00 E= 4.107505D+00
MO Center= 6.9D-01, 1.5D-01, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.449965 2 C s 67 -0.935631 3 H px
70 0.909836 3 H px 94 -0.839635 4 S s
68 0.688893 3 H py 47 0.560439 2 C py
71 -0.472853 3 H py 46 -0.454959 2 C px
65 -0.437478 3 H s 62 -0.415854 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.154693D+00
MO Center= 7.3D-01, 2.3D-01, 4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.873627 2 C s 22 -1.365219 1 Cl s
72 0.944959 3 H pz 69 -0.895067 3 H pz
65 -0.769529 3 H s 110 -0.675735 5 H s
94 -0.669172 4 S s 114 0.616025 5 H pz
117 -0.589781 5 H pz 51 0.527806 2 C py
Vector 106 Occ=0.000000D+00 E= 4.825411D+00
MO Center= 5.9D-01, -2.9D-03, 1.1D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.354865 2 C s 65 -1.579975 3 H s
45 1.119113 2 C s 94 -0.958763 4 S s
68 -0.884522 3 H py 22 -0.820476 1 Cl s
67 -0.641608 3 H px 69 -0.614125 3 H pz
47 0.530884 2 C py 71 0.526001 3 H py
Vector 107 Occ=0.000000D+00 E= 7.921267D+00
MO Center= 8.4D-01, -7.5D-01, -9.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.992042 4 S s 75 -2.547412 4 S s
77 -1.826170 4 S s 78 0.892288 4 S s
49 -0.698516 2 C s 94 -0.467218 4 S s
111 0.463191 5 H s 74 0.453173 4 S s
96 -0.328503 4 S py 47 -0.317420 2 C py
Vector 108 Occ=0.000000D+00 E= 9.781067D+00
MO Center= -1.5D+00, 2.1D-01, 8.2D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.183609 1 Cl s 3 -2.672589 1 Cl s
5 -2.057632 1 Cl s 6 1.776314 1 Cl s
22 -1.568460 1 Cl s 45 -0.743641 2 C s
94 0.685112 4 S s 50 -0.626423 2 C px
23 -0.615939 1 Cl px 2 0.480586 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728524D+01
MO Center= 8.5D-01, -7.8D-01, -9.1D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.251258 4 S px 79 -1.098719 4 S px
85 -0.874508 4 S px 88 0.563557 4 S px
84 0.497449 4 S pz 81 -0.436809 4 S pz
87 -0.347890 4 S pz 91 -0.318310 4 S px
83 0.301800 4 S py 80 -0.264984 4 S py
Vector 110 Occ=0.000000D+00 E= 1.734508D+01
MO Center= 8.5D-01, -7.8D-01, -9.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.353265 4 S py 80 -1.182439 4 S py
86 -0.984998 4 S py 89 0.784779 4 S py
78 0.356423 4 S s 92 -0.311283 4 S py
82 -0.302556 4 S px 79 0.264478 4 S px
109 -0.246042 5 H s 45 -0.239963 2 C s
Vector 111 Occ=0.000000D+00 E= 1.753836D+01
MO Center= 8.5D-01, -7.8D-01, -9.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.315925 4 S pz 90 1.146605 4 S pz
81 -1.132746 4 S pz 87 -1.062345 4 S pz
45 -0.983961 2 C s 94 -0.838377 4 S s
78 0.730389 4 S s 49 0.596466 2 C s
48 0.516152 2 C pz 82 -0.509250 4 S px
Vector 112 Occ=0.000000D+00 E= 2.355423D+01
MO Center= 2.1D-01, -5.3D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.202246 2 C s 36 2.029066 2 C s
41 0.656359 2 C s 49 0.632963 2 C s
64 -0.581978 3 H s 94 -0.437988 4 S s
48 0.248870 2 C pz 45 -0.212634 2 C s
43 0.206372 2 C py 46 0.207100 2 C px
Vector 113 Occ=0.000000D+00 E= 2.586479D+01
MO Center= -1.5D+00, 2.0D-01, 8.1D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.048711 1 Cl py 8 3.019883 1 Cl py
14 -2.148582 1 Cl py 12 -1.278497 1 Cl pz
9 -1.266368 1 Cl pz 17 1.127878 1 Cl py
10 0.965636 1 Cl px 7 0.956466 1 Cl px
15 0.900568 1 Cl pz 13 -0.680535 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592741D+01
MO Center= -1.5D+00, 2.0D-01, 8.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.181115 1 Cl pz 9 3.152821 1 Cl pz
15 -2.252046 1 Cl pz 18 1.200067 1 Cl pz
11 1.091892 1 Cl py 8 1.082155 1 Cl py
14 -0.772691 1 Cl py 10 0.765663 1 Cl px
7 0.758985 1 Cl px 21 -0.572783 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.679229D+01
MO Center= -1.5D+00, 1.9D-01, 8.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.292630 1 Cl px 10 3.295029 1 Cl px
13 -2.504463 1 Cl px 16 1.674347 1 Cl px
8 -1.202415 1 Cl py 11 -1.203232 1 Cl py
6 0.972094 1 Cl s 14 0.915139 1 Cl py
45 -0.794272 2 C s 17 -0.614855 1 Cl py
Vector 116 Occ=0.000000D+00 E= 1.884253D+02
MO Center= 8.5D-01, -7.7D-01, -9.1D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880173 4 S s 73 -1.538386 4 S s
75 -1.362115 4 S s 76 0.903756 4 S s
77 -0.396427 4 S s 78 0.208174 4 S s
49 -0.162881 2 C s 94 -0.111158 4 S s
111 0.101191 5 H s 22 0.074007 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150800D+02
MO Center= -1.5D+00, 2.0D-01, 8.2D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918431 1 Cl s 1 -1.542251 1 Cl s
3 -1.455377 1 Cl s 4 0.993582 1 Cl s
5 -0.465672 1 Cl s 6 0.395494 1 Cl s
22 -0.358624 1 Cl s 45 -0.162127 2 C s
94 0.156153 4 S s 50 -0.144351 2 C px
center of mass
--------------
x = -0.49650669 y = -0.54809530 z = 0.17917054
moments of inertia (a.u.)
------------------
276.093513833884 137.998900467659 229.330982629306
137.998900467659 563.892429813600 -90.707513277403
229.330982629306 -90.707513277403 414.206128242152
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.292795 8.733294 8.733294 -17.173794
1 0 1 0 1.101444 11.406321 11.406321 -21.711198
1 0 0 1 -0.284469 -3.207453 -3.207453 6.130437
2 2 0 0 -33.649085 -108.805671 -108.805671 183.962258
2 1 1 0 2.011843 29.218279 29.218279 -56.424716
2 1 0 1 2.811868 59.867038 59.867038 -116.922209
2 0 2 0 -31.659389 -37.948068 -37.948068 44.236747
2 0 1 1 0.703038 -19.793353 -19.793353 40.289745
2 0 0 2 -32.771523 -73.418623 -73.418623 114.065722
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.839534 0.384081 1.540750 0.008255 -0.000677 0.003088
2 C 0.389020 -1.029827 1.368716 -0.014914 -0.000698 0.000042
3 H 1.465327 0.465246 2.359042 0.000369 0.003946 0.002699
4 S 1.605508 -1.464681 -1.722861 0.008879 -0.009202 -0.002410
5 H 1.610709 0.908046 -3.067872 -0.002589 0.006630 -0.003419
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.66 |
----------------------------------------
| WALL | 0.00 | 4.66 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -897.31389245 -2.8D-03 0.00800 0.00489 0.10938 0.18883 343.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.86735 -0.00767
2 Stretch 2 3 1.10678 0.00429
3 Stretch 2 4 1.77308 0.00800
4 Stretch 4 5 1.44330 0.00745
5 Bend 1 2 3 99.28376 -0.00319
6 Bend 1 2 4 115.41398 0.00485
7 Bend 2 4 5 110.04762 -0.00184
8 Bend 3 2 4 110.04912 -0.00002
9 Torsion 1 2 4 5 56.37207 -0.00215
10 Torsion 3 2 4 5 -54.94483 -0.00095
Restricting large step in mode 1 eval= 5.2D-03 step= 3.5D-01 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 344.0
Time prior to 1st pass: 344.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3135761437 -1.02D+03 1.75D-03 5.89D-03 344.8
d= 0,ls=0.0,diis 2 -897.3149415686 -1.37D-03 1.31D-03 5.99D-04 345.5
d= 0,ls=0.0,diis 3 -897.3148748615 6.67D-05 7.63D-04 1.03D-03 346.3
d= 0,ls=0.0,diis 4 -897.3150282540 -1.53D-04 2.15D-04 1.07D-04 347.0
d= 0,ls=0.0,diis 5 -897.3150426820 -1.44D-05 5.51D-05 1.02D-05 347.7
d= 0,ls=0.0,diis 6 -897.3150441839 -1.50D-06 1.10D-05 5.86D-07 348.5
d= 0,ls=0.0,diis 7 -897.3150442624 -7.85D-08 3.43D-06 3.31D-08 349.2
Total DFT energy = -897.315044262361
One electron energy = -1494.815426858995
Coulomb energy = 532.584096056604
Exchange-Corr. energy = -59.792190142511
Nuclear repulsion energy = 124.708476682541
Numeric. integr. density = 42.000006840157
Total iterative time = 5.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004827D+02
MO Center= -1.5D+00, 1.9D-01, 8.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653733 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785334D+01
MO Center= 8.0D-01, -7.7D-01, -9.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654016 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.724646D+00
MO Center= 2.2D-01, -5.5D-01, 7.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563357 2 C s 37 0.462719 2 C s
Vector 4 Occ=2.000000D+00 E=-8.974729D+00
MO Center= -1.5D+00, 1.9D-01, 8.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610422 1 Cl s 3 0.496130 1 Cl s
2 -0.326367 1 Cl s 1 -0.121769 1 Cl s
5 0.062310 1 Cl s 6 -0.029134 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.485927D+00
MO Center= 8.0D-01, -7.7D-01, -9.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593091 4 S s 75 0.515682 4 S s
74 -0.319543 4 S s 73 -0.119594 4 S s
77 0.057186 4 S s
Vector 6 Occ=2.000000D+00 E=-6.800021D+00
MO Center= -1.5D+00, 1.9D-01, 8.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.127912 1 Cl px 8 -0.492339 1 Cl py
10 0.304281 1 Cl px 11 -0.132818 1 Cl py
9 -0.051876 1 Cl pz 13 0.050063 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.791301D+00
MO Center= -1.5D+00, 1.9D-01, 8.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.213311 1 Cl pz 12 0.327236 1 Cl pz
8 0.169744 1 Cl py 7 0.129896 1 Cl px
15 0.053472 1 Cl pz 11 0.045781 1 Cl py
10 0.035034 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.791010D+00
MO Center= -1.5D+00, 1.9D-01, 8.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.116486 1 Cl py 7 0.477809 1 Cl px
11 0.301118 1 Cl py 9 -0.207356 1 Cl pz
10 0.128868 1 Cl px 12 -0.055924 1 Cl pz
14 0.049186 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.509339D+00
MO Center= 8.0D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.538784 4 S pz 83 -0.431663 4 S py
81 0.287942 4 S pz 80 -0.230625 4 S py
82 -0.150760 4 S px 79 -0.080577 4 S px
87 0.047825 4 S pz 86 -0.037742 4 S py
Vector 10 Occ=2.000000D+00 E=-5.503453D+00
MO Center= 8.0D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.549627 4 S py 84 0.372285 4 S pz
80 0.293792 4 S py 82 -0.242394 4 S px
81 0.199062 4 S pz 79 -0.129586 4 S px
86 0.047638 4 S py 87 0.032803 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.498149D+00
MO Center= 8.0D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.646665 4 S px 79 0.345764 4 S px
84 0.265373 4 S pz 81 0.141899 4 S pz
83 0.105409 4 S py 80 0.056363 4 S py
85 0.055342 4 S px
Vector 12 Occ=2.000000D+00 E=-5.619972D-01
MO Center= -8.9D-01, -2.3D-02, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.505282 1 Cl s 6 0.479308 1 Cl s
4 -0.336886 1 Cl s 41 0.209724 2 C s
3 -0.182798 1 Cl s 77 0.183265 4 S s
78 0.116069 4 S s 76 -0.104761 4 S s
2 0.090139 1 Cl s 37 -0.078560 2 C s
Vector 13 Occ=2.000000D+00 E=-4.844061D-01
MO Center= 2.4D-01, -4.1D-01, -3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.523091 4 S s 78 0.323808 4 S s
5 -0.300548 1 Cl s 76 -0.291722 4 S s
6 -0.283586 1 Cl s 4 0.195897 1 Cl s
75 -0.173073 4 S s 41 0.155145 2 C s
3 0.106383 1 Cl s 45 0.089120 2 C s
Vector 14 Occ=2.000000D+00 E=-3.350084D-01
MO Center= 2.4D-01, -1.8D-01, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.353522 2 C s 77 -0.294544 4 S s
45 0.248222 2 C s 78 -0.224662 4 S s
6 -0.207835 1 Cl s 5 -0.193374 1 Cl s
76 0.159756 4 S s 90 0.148524 4 S pz
64 0.146318 3 H s 16 0.129416 1 Cl px
Vector 15 Occ=2.000000D+00 E=-2.047513D-01
MO Center= 5.0D-01, -3.1D-01, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.249128 4 S pz 89 -0.217323 4 S py
109 -0.180236 5 H s 44 -0.150203 2 C pz
43 -0.133392 2 C py 87 0.131293 4 S pz
64 -0.119311 3 H s 108 -0.117389 5 H s
86 -0.115236 4 S py 110 -0.109287 5 H s
Vector 16 Occ=2.000000D+00 E=-1.694617D-01
MO Center= -5.9D-01, -6.9D-02, 6.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.311779 1 Cl px 42 -0.227246 2 C px
17 -0.215693 1 Cl py 7 -0.200529 1 Cl px
19 0.159326 1 Cl px 13 0.146869 1 Cl px
38 -0.145836 2 C px 46 -0.146120 2 C px
8 0.136742 1 Cl py 6 -0.124624 1 Cl s
Vector 17 Occ=2.000000D+00 E=-1.213305D-01
MO Center= -3.0D-02, -4.5D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.287121 1 Cl pz 89 -0.277938 4 S py
78 0.229731 4 S s 9 -0.178880 1 Cl pz
21 0.170115 1 Cl pz 77 0.162693 4 S s
90 -0.153057 4 S pz 86 -0.146620 4 S py
44 0.143683 2 C pz 49 -0.138951 2 C s
Vector 18 Occ=2.000000D+00 E=-8.912414D-02
MO Center= -1.0D+00, -4.3D-02, 4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.403880 1 Cl py 20 0.262689 1 Cl py
16 0.258546 1 Cl px 8 -0.249771 1 Cl py
14 0.184498 1 Cl py 19 0.170225 1 Cl px
89 -0.170068 4 S py 7 -0.163382 1 Cl px
78 0.162042 4 S s 13 0.122215 1 Cl px
Vector 19 Occ=2.000000D+00 E=-6.443218D-02
MO Center= -8.4D-01, -7.1D-02, 4.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.436427 1 Cl pz 21 0.305829 1 Cl pz
9 -0.270550 1 Cl pz 15 0.202590 1 Cl pz
90 0.181079 4 S pz 89 0.163417 4 S py
17 0.151711 1 Cl py 64 -0.111490 3 H s
44 -0.107519 2 C pz 20 0.105540 1 Cl py
Vector 20 Occ=2.000000D+00 E=-2.765661D-02
MO Center= 5.7D-01, -6.2D-01, -6.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497726 4 S px 91 0.311194 4 S px
85 0.239413 4 S px 90 0.195001 4 S pz
82 -0.167241 4 S px 16 0.159886 1 Cl px
49 -0.140132 2 C s 93 0.126407 4 S pz
19 0.104796 1 Cl px 7 -0.099494 1 Cl px
Vector 21 Occ=2.000000D+00 E= 2.554751D-02
MO Center= 6.9D-02, -5.2D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.354166 2 C s 47 -0.289010 2 C py
43 -0.264523 2 C py 51 -0.262513 2 C py
49 -0.260931 2 C s 111 0.237894 5 H s
22 0.233949 1 Cl s 110 0.234276 5 H s
17 0.214216 1 Cl py 41 0.201997 2 C s
Vector 22 Occ=0.000000D+00 E= 1.107469D-01
MO Center= 1.2D+00, 8.8D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.537053 5 H s 94 2.332204 4 S s
66 -1.178538 3 H s 96 0.929013 4 S py
49 0.786682 2 C s 22 -0.388506 1 Cl s
52 0.363232 2 C pz 95 -0.246824 4 S px
51 0.208893 2 C py 45 0.205124 2 C s
Vector 23 Occ=0.000000D+00 E= 1.287350D-01
MO Center= 1.2D+00, 2.3D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.676798 2 C s 94 -3.563847 4 S s
66 -3.198243 3 H s 111 1.530909 5 H s
22 -1.269537 1 Cl s 51 1.223020 2 C py
96 -0.902195 4 S py 97 -0.870910 4 S pz
52 -0.593752 2 C pz 23 -0.534651 1 Cl px
Vector 24 Occ=0.000000D+00 E= 1.424138D-01
MO Center= -1.7D+00, 5.6D-01, 9.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.312358 1 Cl s 50 1.637655 2 C px
23 1.545604 1 Cl px 66 -1.459437 3 H s
49 -1.146516 2 C s 94 -0.973783 4 S s
24 -0.785090 1 Cl py 111 0.732859 5 H s
95 -0.287717 4 S px 45 -0.250905 2 C s
Vector 25 Occ=0.000000D+00 E= 1.565274D-01
MO Center= 1.3D+00, -4.6D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.238192 2 C s 66 2.176262 3 H s
22 2.116048 1 Cl s 97 -1.817687 4 S pz
111 -1.719027 5 H s 95 1.238138 4 S px
51 -1.185994 2 C py 23 0.994918 1 Cl px
50 0.621720 2 C px 92 0.573257 4 S py
Vector 26 Occ=0.000000D+00 E= 1.688310D-01
MO Center= -2.1D-01, -1.2D+00, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.820935 4 S s 49 -1.504082 2 C s
52 1.494223 2 C pz 95 -1.299272 4 S px
96 -1.263731 4 S py 66 -1.240472 3 H s
92 0.787195 4 S py 97 0.609573 4 S pz
51 0.582851 2 C py 111 0.554378 5 H s
Vector 27 Occ=0.000000D+00 E= 1.815882D-01
MO Center= 1.3D+00, -1.1D+00, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.626443 4 S s 97 3.550717 4 S pz
66 -2.590518 3 H s 49 -2.311752 2 C s
111 1.862866 5 H s 52 1.710389 2 C pz
96 -1.077265 4 S py 51 1.068485 2 C py
50 -1.032847 2 C px 22 -0.800028 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.989677D-01
MO Center= 4.6D-01, -5.2D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.990515 2 C s 94 -4.350364 4 S s
22 -2.314792 1 Cl s 52 -2.166191 2 C pz
96 -1.765916 4 S py 66 1.193077 3 H s
51 1.027339 2 C py 110 0.997466 5 H s
50 -0.810083 2 C px 97 -0.755123 4 S pz
Vector 29 Occ=0.000000D+00 E= 2.092350D-01
MO Center= -1.2D+00, 1.4D-01, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.988363 4 S s 111 -1.540808 5 H s
25 1.321565 1 Cl pz 96 1.097561 4 S py
110 0.807311 5 H s 78 -0.748121 4 S s
22 -0.695246 1 Cl s 50 -0.646384 2 C px
23 -0.611068 1 Cl px 92 -0.597054 4 S py
Vector 30 Occ=0.000000D+00 E= 2.137776D-01
MO Center= -8.5D-01, -5.4D-02, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.480620 2 C s 111 -2.412070 5 H s
97 -1.206757 4 S pz 95 1.167785 4 S px
94 1.150449 4 S s 23 -1.089461 1 Cl px
24 1.087868 1 Cl py 66 -0.960590 3 H s
96 0.850055 4 S py 45 -0.716635 2 C s
Vector 31 Occ=0.000000D+00 E= 2.162335D-01
MO Center= -8.0D-01, 1.2D-01, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.110294 5 H s 66 -1.495366 3 H s
24 1.239584 1 Cl py 96 -0.989373 4 S py
94 -0.837228 4 S s 23 0.800154 1 Cl px
97 0.705516 4 S pz 52 0.681123 2 C pz
25 0.675529 1 Cl pz 78 0.599697 4 S s
Vector 32 Occ=0.000000D+00 E= 2.258124D-01
MO Center= 6.4D-01, -5.3D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.047138 2 C s 94 -6.136010 4 S s
22 -4.607564 1 Cl s 51 2.640367 2 C py
111 2.331027 5 H s 96 -2.076832 4 S py
52 -1.905887 2 C pz 50 -1.893399 2 C px
23 -1.465452 1 Cl px 95 1.306153 4 S px
Vector 33 Occ=0.000000D+00 E= 2.348765D-01
MO Center= 2.6D-01, -4.2D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.022749 4 S s 52 3.495687 2 C pz
49 -3.181226 2 C s 111 -2.753480 5 H s
66 -1.602022 3 H s 50 -1.557454 2 C px
93 1.556301 4 S pz 96 1.520346 4 S py
25 -1.024310 1 Cl pz 51 0.943450 2 C py
Vector 34 Occ=0.000000D+00 E= 2.475268D-01
MO Center= 1.0D-01, -5.8D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.887451 2 C s 94 -8.647240 4 S s
111 2.677044 5 H s 96 -2.523500 4 S py
50 2.197045 2 C px 51 2.159929 2 C py
66 -1.929978 3 H s 97 -1.725262 4 S pz
23 -1.231799 1 Cl px 65 -1.092816 3 H s
Vector 35 Occ=0.000000D+00 E= 2.530979D-01
MO Center= -4.4D-01, -5.0D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.084974 2 C s 94 -6.678593 4 S s
22 -3.193466 1 Cl s 50 -2.435592 2 C px
66 1.867567 3 H s 95 1.875146 4 S px
25 -1.657863 1 Cl pz 97 -1.470858 4 S pz
23 -1.111420 1 Cl px 110 1.080206 5 H s
Vector 36 Occ=0.000000D+00 E= 2.762390D-01
MO Center= 3.9D-01, -7.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 5.235397 3 H s 94 -4.844246 4 S s
51 -4.441179 2 C py 97 -4.229982 4 S pz
52 -3.901112 2 C pz 111 -2.631437 5 H s
96 1.948584 4 S py 93 1.476119 4 S pz
65 1.075431 3 H s 22 1.005507 1 Cl s
Vector 37 Occ=0.000000D+00 E= 2.825381D-01
MO Center= 9.9D-01, -2.2D-01, 1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.101645 2 C s 94 -8.252992 4 S s
66 -4.029219 3 H s 22 -3.430041 1 Cl s
52 -2.466057 2 C pz 97 -2.127098 4 S pz
51 1.316623 2 C py 45 -1.094286 2 C s
93 -1.083942 4 S pz 23 -1.024133 1 Cl px
Vector 38 Occ=0.000000D+00 E= 3.126150D-01
MO Center= -7.6D-01, -2.4D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.566564 1 Cl s 94 -8.778433 4 S s
50 5.276085 2 C px 49 -5.202192 2 C s
23 3.993775 1 Cl px 52 -2.829620 2 C pz
51 -2.591596 2 C py 97 -2.542338 4 S pz
24 -1.966107 1 Cl py 66 1.564084 3 H s
Vector 39 Occ=0.000000D+00 E= 3.420088D-01
MO Center= 6.5D-01, 1.6D-03, 5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.315306 2 C s 94 -8.123639 4 S s
22 -5.924127 1 Cl s 65 -5.029549 3 H s
51 2.935629 2 C py 52 -2.709595 2 C pz
97 -2.127296 4 S pz 45 1.641831 2 C s
23 -1.610812 1 Cl px 47 1.377087 2 C py
Vector 40 Occ=0.000000D+00 E= 4.519282D-01
MO Center= 7.4D-01, -8.5D-01, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.616901 2 C s 93 2.435096 4 S pz
22 -2.003200 1 Cl s 92 1.467640 4 S py
97 -1.439308 4 S pz 65 -1.375207 3 H s
94 1.099818 4 S s 51 1.064971 2 C py
110 -0.813682 5 H s 52 0.803757 2 C pz
Vector 41 Occ=0.000000D+00 E= 4.592068D-01
MO Center= 7.8D-01, -1.2D+00, -8.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.916936 4 S s 96 2.813415 4 S py
49 -2.747313 2 C s 92 -2.666335 4 S py
111 -1.466864 5 H s 93 1.324670 4 S pz
52 1.103057 2 C pz 89 0.690117 4 S py
97 -0.526889 4 S pz 109 0.497498 5 H s
Vector 42 Occ=0.000000D+00 E= 4.681424D-01
MO Center= 8.0D-01, -7.8D-01, -9.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.597324 4 S px 95 -1.796766 4 S px
94 -1.309939 4 S s 66 0.910713 3 H s
88 -0.900466 4 S px 97 -0.825522 4 S pz
50 0.682576 2 C px 22 0.676908 1 Cl s
93 0.615127 4 S pz 19 0.580368 1 Cl px
Vector 43 Occ=0.000000D+00 E= 4.961883D-01
MO Center= -8.4D-02, -9.3D-02, -3.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.257342 5 H s 66 1.281576 3 H s
49 -1.111411 2 C s 19 1.052757 1 Cl px
94 -1.007018 4 S s 92 -0.915341 4 S py
23 -0.694182 1 Cl px 91 -0.656511 4 S px
109 -0.576645 5 H s 95 0.557446 4 S px
Vector 44 Occ=0.000000D+00 E= 5.092672D-01
MO Center= 6.6D-01, -4.6D-01, -6.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.901706 1 Cl s 49 -1.983907 2 C s
50 1.567933 2 C px 110 1.331733 5 H s
94 -1.209973 4 S s 23 0.787388 1 Cl px
97 -0.561842 4 S pz 92 -0.525537 4 S py
103 0.469523 4 S d -2 93 0.427262 4 S pz
Vector 45 Occ=0.000000D+00 E= 5.257752D-01
MO Center= 2.6D-02, -3.4D-02, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.507668 2 C s 22 -4.086562 1 Cl s
94 -3.283522 4 S s 65 -2.576455 3 H s
51 2.226929 2 C py 66 -2.231360 3 H s
110 -2.126566 5 H s 23 -1.734174 1 Cl px
93 -1.642285 4 S pz 111 1.369840 5 H s
Vector 46 Occ=0.000000D+00 E= 5.418354D-01
MO Center= 1.1D-01, -4.4D-01, -4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.056725 2 C s 110 2.055567 5 H s
94 -1.741175 4 S s 92 -1.156141 4 S py
19 -1.140256 1 Cl px 93 1.083926 4 S pz
22 -1.023156 1 Cl s 97 -0.899871 4 S pz
51 0.870139 2 C py 65 -0.594473 3 H s
Vector 47 Occ=0.000000D+00 E= 5.631401D-01
MO Center= -6.0D-01, 1.6D-01, 4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.268191 2 C s 94 -3.834377 4 S s
22 -2.859535 1 Cl s 51 2.464863 2 C py
65 -2.152856 3 H s 66 -2.002884 3 H s
111 1.806250 5 H s 93 -1.641479 4 S pz
96 -1.402325 4 S py 110 -1.244883 5 H s
Vector 48 Occ=0.000000D+00 E= 5.708954D-01
MO Center= -1.0D+00, -1.5D-01, 4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.541851 2 C s 19 1.833851 1 Cl px
45 -1.652977 2 C s 23 -1.115919 1 Cl px
110 1.082476 5 H s 94 -1.046371 4 S s
93 1.035657 4 S pz 97 -0.887128 4 S pz
51 0.824399 2 C py 65 -0.719540 3 H s
Vector 49 Occ=0.000000D+00 E= 5.892954D-01
MO Center= -1.1D+00, 5.2D-02, 4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.801947 2 C s 94 -1.969801 4 S s
52 -1.549714 2 C pz 48 1.425283 2 C pz
21 -1.314761 1 Cl pz 25 1.260554 1 Cl pz
78 0.996289 4 S s 97 -0.952093 4 S pz
19 -0.812235 1 Cl px 22 -0.804942 1 Cl s
Vector 50 Occ=0.000000D+00 E= 6.095765D-01
MO Center= -1.3D+00, 2.5D-01, 8.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.914582 1 Cl py 49 1.689098 2 C s
24 -1.121035 1 Cl py 22 -0.899082 1 Cl s
17 -0.836480 1 Cl py 23 -0.651176 1 Cl px
51 0.504832 2 C py 46 -0.454617 2 C px
78 -0.413880 4 S s 94 -0.413862 4 S s
Vector 51 Occ=0.000000D+00 E= 6.160825D-01
MO Center= -9.9D-01, 1.2D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.513359 4 S s 65 -0.971100 3 H s
45 0.925730 2 C s 20 0.874414 1 Cl py
51 0.837470 2 C py 66 -0.819910 3 H s
52 0.777953 2 C pz 21 -0.727306 1 Cl pz
78 -0.656329 4 S s 24 -0.610147 1 Cl py
Vector 52 Occ=0.000000D+00 E= 6.210375D-01
MO Center= -1.0D+00, -2.2D-02, 6.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.601820 5 H s 110 -1.489410 5 H s
21 -1.426623 1 Cl pz 66 -1.400425 3 H s
93 -1.252971 4 S pz 97 1.111090 4 S pz
25 0.963631 1 Cl pz 92 0.803916 4 S py
96 -0.728555 4 S py 18 0.661346 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.519752D-01
MO Center= -5.4D-01, -2.2D-01, 3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.783457 4 S s 22 2.665683 1 Cl s
49 -2.253867 2 C s 46 1.559938 2 C px
19 1.365407 1 Cl px 111 1.238905 5 H s
93 -0.981999 4 S pz 65 0.837396 3 H s
66 0.786515 3 H s 51 -0.765049 2 C py
Vector 54 Occ=0.000000D+00 E= 6.851941D-01
MO Center= 2.6D-01, -2.2D-01, 8.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.864430 2 C s 65 -2.936115 3 H s
94 -2.680987 4 S s 22 -2.109609 1 Cl s
45 1.941114 2 C s 51 1.908944 2 C py
66 -1.721988 3 H s 48 -1.339843 2 C pz
93 -1.250491 4 S pz 78 -1.114263 4 S s
Vector 55 Occ=0.000000D+00 E= 7.163206D-01
MO Center= 4.0D-01, -2.5D-01, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.115439 4 S s 49 -3.217855 2 C s
78 -2.204053 4 S s 65 1.659772 3 H s
47 -1.393622 2 C py 66 -1.233712 3 H s
48 -1.191624 2 C pz 52 1.197212 2 C pz
97 1.105806 4 S pz 45 -1.076211 2 C s
Vector 56 Occ=0.000000D+00 E= 7.334172D-01
MO Center= 6.5D-01, 4.7D-03, 9.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.650594 2 C s 65 -4.600291 3 H s
45 2.427683 2 C s 94 -2.435543 4 S s
46 2.048719 2 C px 22 -1.849571 1 Cl s
47 1.670031 2 C py 48 1.619168 2 C pz
52 -1.565636 2 C pz 66 1.157485 3 H s
Vector 57 Occ=0.000000D+00 E= 7.758675D-01
MO Center= -4.8D-01, -1.7D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.573625 4 S s 48 1.543543 2 C pz
46 -1.325746 2 C px 22 -1.299323 1 Cl s
93 1.022351 4 S pz 21 -0.934581 1 Cl pz
19 -0.798804 1 Cl px 47 0.788578 2 C py
66 0.772519 3 H s 25 0.624541 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.210080D-01
MO Center= 3.6D-01, -1.1D+00, 6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.964435 2 C s 22 -2.776781 1 Cl s
78 -1.967368 4 S s 47 1.820963 2 C py
94 -1.752776 4 S s 97 -1.615191 4 S pz
111 -1.220182 5 H s 92 -1.209928 4 S py
96 1.184200 4 S py 48 -0.933480 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.474742D-01
MO Center= -5.6D-01, -1.3D-01, 6.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.601582 1 Cl s 50 1.952147 2 C px
94 -1.603103 4 S s 45 -1.499816 2 C s
46 -1.240044 2 C px 49 -1.231274 2 C s
6 -1.019919 1 Cl s 78 0.922128 4 S s
97 -0.857740 4 S pz 23 0.721369 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.656830D-01
MO Center= 3.6D-01, -3.7D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.778172 4 S s 78 2.593547 4 S s
47 1.885636 2 C py 66 1.768376 3 H s
64 -1.457616 3 H s 48 1.422308 2 C pz
51 -1.258872 2 C py 77 -1.251752 4 S s
109 -0.983956 5 H s 52 -0.885355 2 C pz
Vector 61 Occ=0.000000D+00 E= 8.901264D-01
MO Center= 6.2D-01, 6.5D-02, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.989353 3 H s 47 -0.902515 2 C py
45 -0.891230 2 C s 94 -0.850281 4 S s
93 -0.672216 4 S pz 117 0.625488 5 H pz
64 0.565533 3 H s 92 0.485275 4 S py
41 0.470515 2 C s 48 -0.448138 2 C pz
Vector 62 Occ=0.000000D+00 E= 9.269728D-01
MO Center= 5.9D-01, 5.4D-02, -5.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.346498 4 S s 78 -1.179772 4 S s
49 -1.170241 2 C s 45 1.134338 2 C s
46 0.985276 2 C px 115 0.894287 5 H px
52 0.680697 2 C pz 22 -0.657258 1 Cl s
97 0.608192 4 S pz 50 -0.555028 2 C px
Vector 63 Occ=0.000000D+00 E= 9.548010D-01
MO Center= 6.9D-01, -6.4D-01, -6.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.220944 2 C s 78 -3.066309 4 S s
77 1.609981 4 S s 94 -1.581847 4 S s
52 -1.178240 2 C pz 65 -0.889869 3 H s
66 -0.879593 3 H s 111 -0.863445 5 H s
92 -0.725166 4 S py 110 0.723394 5 H s
Vector 64 Occ=0.000000D+00 E= 9.825579D-01
MO Center= 2.8D-01, -3.7D-02, -4.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.645097 2 C s 45 -1.765823 2 C s
94 -1.697628 4 S s 78 1.605532 4 S s
64 0.995825 3 H s 46 -0.949673 2 C px
77 -0.746838 4 S s 96 -0.721978 4 S py
51 0.716843 2 C py 115 0.707321 5 H px
Vector 65 Occ=0.000000D+00 E= 1.057368D+00
MO Center= 6.2D-01, -2.7D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.839406 2 C s 45 -3.334745 2 C s
22 -2.626737 1 Cl s 94 -2.220102 4 S s
78 1.629387 4 S s 51 1.487414 2 C py
64 1.461610 3 H s 66 -1.307753 3 H s
92 1.234117 4 S py 96 -1.046586 4 S py
Vector 66 Occ=0.000000D+00 E= 1.074939D+00
MO Center= -8.7D-02, -4.6D-01, 2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.894579 2 C s 94 3.654115 4 S s
22 -3.184519 1 Cl s 78 -3.182026 4 S s
64 -1.621634 3 H s 97 1.540137 4 S pz
48 -1.437436 2 C pz 41 -1.381475 2 C s
50 -1.226298 2 C px 93 -1.094871 4 S pz
Vector 67 Occ=0.000000D+00 E= 1.206560D+00
MO Center= -2.1D-02, -2.7D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.387112 1 Cl s 22 -1.364244 1 Cl s
48 1.185532 2 C pz 5 -0.916062 1 Cl s
46 0.703259 2 C px 50 -0.677746 2 C px
59 0.670750 2 C d -1 45 -0.652352 2 C s
47 -0.648843 2 C py 78 0.621626 4 S s
Vector 68 Occ=0.000000D+00 E= 1.239547D+00
MO Center= -3.1D-01, -1.9D-01, 7.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.596447 2 C s 22 -3.197584 1 Cl s
64 2.103286 3 H s 6 1.881488 1 Cl s
5 -1.689255 1 Cl s 45 -1.644205 2 C s
23 -1.332220 1 Cl px 51 1.008065 2 C py
58 -0.924920 2 C d -2 65 -0.918066 3 H s
Vector 69 Occ=0.000000D+00 E= 1.300303D+00
MO Center= 3.3D-01, -2.2D-01, 6.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.635917 2 C s 45 1.942617 2 C s
22 -1.548888 1 Cl s 78 -1.248483 4 S s
47 1.224397 2 C py 65 -1.184609 3 H s
61 1.047713 2 C d 1 62 -0.926747 2 C d 2
72 0.914763 3 H pz 46 0.893566 2 C px
Vector 70 Occ=0.000000D+00 E= 1.337624D+00
MO Center= 3.5D-01, -5.3D-02, 2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.938765 2 C s 78 -1.804424 4 S s
6 -1.525160 1 Cl s 89 -1.114942 4 S py
116 -1.114534 5 H py 65 -1.105228 3 H s
72 1.058207 3 H pz 110 1.008892 5 H s
49 0.951530 2 C s 109 0.855281 5 H s
Vector 71 Occ=0.000000D+00 E= 1.379201D+00
MO Center= 1.1D-01, -3.9D-01, 7.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.485253 2 C s 78 -3.746879 4 S s
48 -2.414354 2 C pz 6 -1.784993 1 Cl s
90 -1.670537 4 S pz 60 1.333047 2 C d 0
65 -1.257673 3 H s 93 -1.212333 4 S pz
5 0.895657 1 Cl s 41 -0.896759 2 C s
Vector 72 Occ=0.000000D+00 E= 1.421248D+00
MO Center= 5.4D-01, 1.3D-01, -7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.751267 2 C s 110 -2.247675 5 H s
45 1.928199 2 C s 78 1.853526 4 S s
116 1.852566 5 H py 6 -1.770862 1 Cl s
94 -1.490541 4 S s 109 -1.410008 5 H s
89 1.298258 4 S py 111 1.056876 5 H s
Vector 73 Occ=0.000000D+00 E= 1.467990D+00
MO Center= -8.5D-02, -3.3D-01, 7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.792148 1 Cl s 46 3.222714 2 C px
48 -2.586145 2 C pz 78 -2.125351 4 S s
94 1.838354 4 S s 47 -1.813092 2 C py
22 -1.671751 1 Cl s 19 1.576583 1 Cl px
60 1.515676 2 C d 0 90 -1.502029 4 S pz
Vector 74 Occ=0.000000D+00 E= 1.615472D+00
MO Center= 6.6D-01, 5.2D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.788834 2 C s 64 -4.324840 3 H s
65 -3.819573 3 H s 45 3.231626 2 C s
94 -2.443463 4 S s 47 2.314456 2 C py
71 2.139940 3 H py 22 -1.995896 1 Cl s
46 1.897662 2 C px 48 1.843197 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.840586D+00
MO Center= 7.8D-01, -7.7D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.992780 4 S px 85 -1.676634 4 S px
91 -1.229643 4 S px 49 0.882711 2 C s
90 0.709692 4 S pz 66 -0.670293 3 H s
95 0.637848 4 S px 87 -0.620185 4 S pz
46 -0.519984 2 C px 93 -0.518756 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.902429D+00
MO Center= 7.9D-01, -9.0D-01, -8.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.870697 4 S py 78 1.981905 4 S s
86 -1.843854 4 S py 92 -1.127338 4 S py
109 -1.082330 5 H s 48 1.027628 2 C pz
45 -0.931909 2 C s 94 -0.875303 4 S s
116 0.583992 5 H py 96 0.521322 4 S py
Vector 77 Occ=0.000000D+00 E= 2.049160D+00
MO Center= 7.7D-01, -8.1D-01, -8.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.298214 4 S pz 94 -2.550226 4 S s
45 -2.129198 2 C s 78 1.807141 4 S s
87 -1.720474 4 S pz 48 1.678365 2 C pz
49 1.427836 2 C s 88 -1.093829 4 S px
52 -1.068131 2 C pz 93 -0.760025 4 S pz
Vector 78 Occ=0.000000D+00 E= 2.309611D+00
MO Center= 5.3D-01, -6.5D-01, -6.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.971757 4 S d -2 103 -0.715191 4 S d -2
64 -0.654894 3 H s 49 -0.471673 2 C s
15 -0.424294 1 Cl pz 18 0.409052 1 Cl pz
94 0.345595 4 S s 65 0.335028 3 H s
99 0.324684 4 S d -1 66 0.310395 3 H s
Vector 79 Occ=0.000000D+00 E= 2.338006D+00
MO Center= 1.9D-01, -5.3D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.489172 4 S s 17 -0.944703 1 Cl py
14 0.909172 1 Cl py 102 0.883457 4 S d 2
107 -0.851938 4 S d 2 109 -0.805031 5 H s
89 0.719146 4 S py 45 -0.642634 2 C s
20 0.574338 1 Cl py 49 -0.541256 2 C s
Vector 80 Occ=0.000000D+00 E= 2.353246D+00
MO Center= 2.3D-01, -5.5D-01, -4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.918805 1 Cl pz 15 0.880251 1 Cl pz
101 0.833780 4 S d 1 106 -0.721792 4 S d 1
21 0.573888 1 Cl pz 100 -0.416867 4 S d 0
9 -0.350888 1 Cl pz 78 -0.349767 4 S s
25 -0.345147 1 Cl pz 105 0.311475 4 S d 0
Vector 81 Occ=0.000000D+00 E= 2.412696D+00
MO Center= -9.0D-01, -1.2D-01, 3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.679794 1 Cl py 14 -1.521033 1 Cl py
20 -0.976111 1 Cl py 78 0.806861 4 S s
18 -0.696606 1 Cl pz 15 0.632737 1 Cl pz
8 0.593256 1 Cl py 24 0.507595 1 Cl py
45 -0.502179 2 C s 106 0.463687 4 S d 1
Vector 82 Occ=0.000000D+00 E= 2.422010D+00
MO Center= 2.3D-02, -3.7D-01, -3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.902247 1 Cl pz 15 0.820519 1 Cl pz
104 -0.809413 4 S d -1 94 -0.797804 4 S s
99 0.706760 4 S d -1 109 -0.684285 5 H s
45 0.626434 2 C s 49 0.613739 2 C s
21 0.562039 1 Cl pz 17 -0.550657 1 Cl py
Vector 83 Occ=0.000000D+00 E= 2.432810D+00
MO Center= -6.1D-01, -1.7D-01, 7.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.250312 1 Cl pz 15 -1.116810 1 Cl pz
16 1.038591 1 Cl px 109 -0.893897 5 H s
13 -0.875617 1 Cl px 104 -0.771579 4 S d -1
21 -0.734505 1 Cl pz 99 0.577655 4 S d -1
49 -0.517947 2 C s 19 -0.471130 1 Cl px
Vector 84 Occ=0.000000D+00 E= 2.489274D+00
MO Center= -1.3D+00, 8.9D-02, 6.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.271202 1 Cl px 13 -1.022805 1 Cl px
46 0.883241 2 C px 28 -0.783533 1 Cl d 0
64 -0.702108 3 H s 6 0.528117 1 Cl s
19 -0.525942 1 Cl px 50 -0.498092 2 C px
33 0.482250 1 Cl d 0 45 0.427663 2 C s
Vector 85 Occ=0.000000D+00 E= 2.492897D+00
MO Center= -1.4D+00, 1.2D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.120742 2 C s 27 -0.941971 1 Cl d -1
94 -0.929957 4 S s 22 -0.846462 1 Cl s
65 -0.644390 3 H s 32 0.619910 1 Cl d -1
16 0.453542 1 Cl px 51 0.428100 2 C py
29 0.383942 1 Cl d 1 13 -0.348211 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.516103D+00
MO Center= -4.9D-01, -2.1D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.068082 2 C px 16 1.004729 1 Cl px
94 0.947353 4 S s 90 -0.920043 4 S pz
105 -0.898322 4 S d 0 45 0.818532 2 C s
22 -0.810681 1 Cl s 13 -0.772661 1 Cl px
18 -0.718058 1 Cl pz 100 0.665098 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.592240D+00
MO Center= -2.3D-01, -2.0D-01, -6.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.798807 5 H s 90 1.672888 4 S pz
94 1.123262 4 S s 45 -1.098735 2 C s
105 0.887385 4 S d 0 89 -0.826356 4 S py
48 0.786163 2 C pz 22 -0.700631 1 Cl s
107 0.690392 4 S d 2 64 -0.626999 3 H s
Vector 88 Occ=0.000000D+00 E= 2.611320D+00
MO Center= -1.3D+00, 1.1D-01, 7.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.570638 2 C s 47 0.831500 2 C py
94 -0.826744 4 S s 26 0.757284 1 Cl d -2
30 0.755399 1 Cl d 2 35 -0.641021 1 Cl d 2
31 -0.627769 1 Cl d -2 22 -0.490737 1 Cl s
45 0.433262 2 C s 65 -0.391170 3 H s
Vector 89 Occ=0.000000D+00 E= 2.626884D+00
MO Center= -1.1D+00, 2.0D-02, 6.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.424929 2 C s 48 -1.285140 2 C pz
78 -1.049939 4 S s 29 0.913132 1 Cl d 1
90 -0.818015 4 S pz 34 -0.786275 1 Cl d 1
66 -0.766307 3 H s 22 -0.644638 1 Cl s
45 0.585995 2 C s 93 -0.581171 4 S pz
Vector 90 Occ=0.000000D+00 E= 2.733548D+00
MO Center= -6.8D-01, -8.9D-02, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.821061 2 C s 45 1.761907 2 C s
6 -1.336824 1 Cl s 46 -1.176031 2 C px
22 -0.948785 1 Cl s 90 -0.829071 4 S pz
109 -0.804143 5 H s 19 -0.780328 1 Cl px
64 0.665270 3 H s 65 -0.640445 3 H s
Vector 91 Occ=0.000000D+00 E= 2.748345D+00
MO Center= 7.0D-01, 1.3D-01, -9.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.722107 5 H s 78 -2.292791 4 S s
45 2.218436 2 C s 94 1.497551 4 S s
108 -1.401622 5 H s 110 -1.237168 5 H s
64 -1.222988 3 H s 48 -0.920809 2 C pz
89 -0.912472 4 S py 47 0.754072 2 C py
Vector 92 Occ=0.000000D+00 E= 2.854122D+00
MO Center= 5.6D-01, 1.0D-01, 6.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.976478 3 H s 45 -3.124484 2 C s
49 2.581565 2 C s 47 -1.582032 2 C py
63 -1.418248 3 H s 109 1.259698 5 H s
51 1.095819 2 C py 66 -1.081744 3 H s
71 -0.918420 3 H py 22 -0.830788 1 Cl s
Vector 93 Occ=0.000000D+00 E= 3.061114D+00
MO Center= 2.0D-01, -4.6D-01, 6.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.970449 2 C s 49 -2.389778 2 C s
64 -2.205496 3 H s 78 -2.119352 4 S s
90 -1.908341 4 S pz 94 1.646374 4 S s
43 1.414933 2 C py 6 -1.236571 1 Cl s
44 -1.088078 2 C pz 16 -0.899973 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.260544D+00
MO Center= 3.0D-02, -3.6D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.702707 1 Cl s 16 1.433256 1 Cl px
42 1.386620 2 C px 46 0.987190 2 C px
38 -0.884594 2 C px 90 -0.862855 4 S pz
13 -0.817579 1 Cl px 78 -0.780948 4 S s
44 -0.699350 2 C pz 64 -0.615945 3 H s
Vector 95 Occ=0.000000D+00 E= 3.310115D+00
MO Center= 3.0D-01, -4.1D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.657217 3 H s 45 -1.303938 2 C s
49 0.920597 2 C s 43 -0.868251 2 C py
44 -0.853265 2 C pz 58 -0.723149 2 C d -2
59 -0.704396 2 C d -1 61 0.607326 2 C d 1
47 -0.565532 2 C py 42 -0.534325 2 C px
Vector 96 Occ=0.000000D+00 E= 3.429680D+00
MO Center= 2.6D-01, -4.0D-01, 7.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.307739 3 H s 43 -1.620959 2 C py
44 -1.552238 2 C pz 42 -1.358689 2 C px
45 -1.244859 2 C s 71 -1.232481 3 H py
65 0.958471 3 H s 70 -0.796145 3 H px
90 -0.793323 4 S pz 40 0.765909 2 C pz
Vector 97 Occ=0.000000D+00 E= 3.502376D+00
MO Center= 2.5D-01, -4.8D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.520702 2 C s 64 1.955857 3 H s
45 -0.922185 2 C s 58 -0.873797 2 C d -2
94 -0.727646 4 S s 22 -0.679504 1 Cl s
46 -0.674926 2 C px 66 -0.676636 3 H s
48 -0.642056 2 C pz 53 0.638342 2 C d -2
Vector 98 Occ=0.000000D+00 E= 3.549333D+00
MO Center= 1.2D-01, -4.6D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.127152 3 H s 49 1.072448 2 C s
57 -0.845752 2 C d 2 16 0.763744 1 Cl px
6 0.750643 1 Cl s 90 -0.724893 4 S pz
45 -0.719134 2 C s 62 0.659199 2 C d 2
48 -0.643841 2 C pz 43 -0.567705 2 C py
Vector 99 Occ=0.000000D+00 E= 3.583190D+00
MO Center= 1.8D-01, -5.1D-01, 7.5D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.039436 3 H s 56 0.920883 2 C d 1
49 -0.798876 2 C s 46 -0.678513 2 C px
61 -0.647058 2 C d 1 6 -0.526124 1 Cl s
59 -0.528187 2 C d -1 54 0.523163 2 C d -1
42 -0.486517 2 C px 22 0.470089 1 Cl s
Vector 100 Occ=0.000000D+00 E= 3.709441D+00
MO Center= 2.4D-01, -5.1D-01, 7.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.573437 4 S s 48 1.235091 2 C pz
6 -1.157842 1 Cl s 60 -1.146070 2 C d 0
46 -1.077601 2 C px 55 0.958352 2 C d 0
94 -0.886820 4 S s 47 0.718024 2 C py
64 -0.602105 3 H s 16 -0.581737 1 Cl px
Vector 101 Occ=0.000000D+00 E= 3.868225D+00
MO Center= 8.8D-01, 4.9D-01, -1.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.172012 5 H px 115 -0.756318 5 H px
22 -0.466848 1 Cl s 49 0.402778 2 C s
114 0.396770 5 H pz 117 -0.260691 5 H pz
91 0.255596 4 S px 46 -0.195754 2 C px
50 -0.182118 2 C px 113 0.139026 5 H py
Vector 102 Occ=0.000000D+00 E= 3.917913D+00
MO Center= 8.6D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.203897 2 C s 114 0.835827 5 H pz
22 -0.771660 1 Cl s 113 0.768267 5 H py
116 -0.612988 5 H py 78 -0.519442 4 S s
117 -0.494102 5 H pz 65 -0.490291 3 H s
45 0.449578 2 C s 51 0.416602 2 C py
Vector 103 Occ=0.000000D+00 E= 4.029094D+00
MO Center= 8.4D-01, 4.4D-01, -1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.647676 4 S s 116 1.014109 5 H py
113 -0.983646 5 H py 110 -0.867495 5 H s
117 -0.609727 5 H pz 48 0.601319 2 C pz
114 0.603100 5 H pz 89 0.560285 4 S py
69 0.491534 3 H pz 94 -0.493757 4 S s
Vector 104 Occ=0.000000D+00 E= 4.106796D+00
MO Center= 7.1D-01, 1.6D-01, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.478280 2 C s 67 -0.951367 3 H px
70 0.933634 3 H px 94 -0.838983 4 S s
68 0.673102 3 H py 47 0.594363 2 C py
46 -0.468668 2 C px 71 -0.457826 3 H py
65 -0.451821 3 H s 62 -0.424012 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.150678D+00
MO Center= 7.4D-01, 2.2D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.956495 2 C s 22 -1.444567 1 Cl s
72 0.976405 3 H pz 69 -0.931267 3 H pz
65 -0.793565 3 H s 110 -0.674093 5 H s
94 -0.636575 4 S s 114 0.574652 5 H pz
117 -0.556650 5 H pz 51 0.539520 2 C py
Vector 106 Occ=0.000000D+00 E= 4.836366D+00
MO Center= 6.0D-01, 6.2D-03, 1.1D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.559075 2 C s 65 -1.629495 3 H s
45 1.096500 2 C s 94 -1.066303 4 S s
68 -0.920489 3 H py 22 -0.872893 1 Cl s
67 -0.646108 3 H px 69 -0.564289 3 H pz
47 0.557299 2 C py 53 -0.543783 2 C d -2
Vector 107 Occ=0.000000D+00 E= 7.927867D+00
MO Center= 8.0D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.994891 4 S s 75 -2.548253 4 S s
77 -1.832777 4 S s 78 0.893930 4 S s
49 -0.766279 2 C s 111 0.467512 5 H s
94 -0.461162 4 S s 74 0.453181 4 S s
22 0.335950 1 Cl s 96 -0.331943 4 S py
Vector 108 Occ=0.000000D+00 E= 9.782352D+00
MO Center= -1.5D+00, 1.9D-01, 8.1D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.182604 1 Cl s 3 -2.672258 1 Cl s
5 -2.054760 1 Cl s 6 1.760176 1 Cl s
22 -1.459038 1 Cl s 94 0.753624 4 S s
45 -0.740009 2 C s 23 -0.590803 1 Cl px
50 -0.590021 2 C px 2 0.480576 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728571D+01
MO Center= 8.0D-01, -7.7D-01, -9.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.283956 4 S px 79 -1.127422 4 S px
85 -0.897493 4 S px 88 0.578789 4 S px
84 0.481375 4 S pz 81 -0.422675 4 S pz
87 -0.336904 4 S pz 91 -0.327152 4 S px
49 0.263018 2 C s 90 0.217204 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734426D+01
MO Center= 8.0D-01, -7.8D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.377350 4 S py 80 -1.203656 4 S py
86 -1.001139 4 S py 89 0.798944 4 S py
78 0.361354 4 S s 92 -0.314457 4 S py
45 -0.272976 2 C s 109 -0.249692 5 H s
49 -0.209054 2 C s 96 0.179617 4 S py
Vector 111 Occ=0.000000D+00 E= 1.753891D+01
MO Center= 8.0D-01, -7.7D-01, -9.1D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.323583 4 S pz 90 1.159025 4 S pz
81 -1.139318 4 S pz 87 -1.069118 4 S pz
45 -0.985533 2 C s 94 -0.776200 4 S s
78 0.719908 4 S s 48 0.524234 2 C pz
49 0.508177 2 C s 82 -0.487678 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356174D+01
MO Center= 2.3D-01, -5.4D-01, 7.5D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.203628 2 C s 36 2.029659 2 C s
41 0.664152 2 C s 49 0.638249 2 C s
64 -0.595209 3 H s 94 -0.437966 4 S s
48 0.248386 2 C pz 43 0.219225 2 C py
46 0.218018 2 C px 45 -0.211591 2 C s
Vector 113 Occ=0.000000D+00 E= 2.586652D+01
MO Center= -1.5D+00, 1.9D-01, 8.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.058620 1 Cl py 8 3.029635 1 Cl py
14 -2.155166 1 Cl py 12 -1.279844 1 Cl pz
9 -1.267680 1 Cl pz 17 1.130593 1 Cl py
10 0.931259 1 Cl px 7 0.922394 1 Cl px
15 0.901420 1 Cl pz 13 -0.656178 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592983D+01
MO Center= -1.5D+00, 1.8D-01, 8.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.181109 1 Cl pz 9 3.152775 1 Cl pz
15 -2.251840 1 Cl pz 18 1.199907 1 Cl pz
11 1.104173 1 Cl py 8 1.094315 1 Cl py
14 -0.781397 1 Cl py 10 0.746583 1 Cl px
7 0.740044 1 Cl px 21 -0.576013 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.676388D+01
MO Center= -1.5D+00, 1.7D-01, 8.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.304284 1 Cl px 10 3.307738 1 Cl px
13 -2.506504 1 Cl px 16 1.655331 1 Cl px
8 -1.162150 1 Cl py 11 -1.163313 1 Cl py
6 0.915471 1 Cl s 14 0.882051 1 Cl py
45 -0.755503 2 C s 46 0.592765 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884332D+02
MO Center= 8.0D-01, -7.7D-01, -9.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880265 4 S s 73 -1.538406 4 S s
75 -1.362595 4 S s 76 0.904667 4 S s
77 -0.397866 4 S s 78 0.207813 4 S s
49 -0.178111 2 C s 94 -0.110214 4 S s
111 0.102069 5 H s 22 0.085656 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150808D+02
MO Center= -1.5D+00, 1.9D-01, 8.0D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918395 1 Cl s 1 -1.542243 1 Cl s
3 -1.455195 1 Cl s 4 0.993239 1 Cl s
5 -0.464880 1 Cl s 6 0.391482 1 Cl s
22 -0.333704 1 Cl s 94 0.171234 4 S s
45 -0.160915 2 C s 50 -0.136154 2 C px
center of mass
--------------
x = -0.53869502 y = -0.56178043 z = 0.17124390
moments of inertia (a.u.)
------------------
274.091654100177 133.299189931486 223.526599609391
133.299189931486 557.479277703685 -88.241041788858
223.526599609391 -88.241041788858 405.383955164453
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.387023 9.606670 9.606670 -18.826316
1 0 1 0 1.128619 11.678793 11.678793 -22.228968
1 0 0 1 -0.350838 -3.083513 -3.083513 5.816188
2 2 0 0 -33.727218 -108.103165 -108.103165 182.479111
2 1 1 0 2.157581 27.486975 27.486975 -52.816368
2 1 0 1 2.794259 58.503414 58.503414 -114.212570
2 0 2 0 -31.534591 -37.658273 -37.658273 43.781955
2 0 1 1 0.646149 -19.280933 -19.280933 39.208015
2 0 0 2 -32.767478 -73.288281 -73.288281 113.809084
Line search:
step= 1.00 grad=-1.8D-03 hess= 6.1D-04 energy= -897.315044 mode=downhill
new step= 1.44 predicted energy= -897.315162
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.52323862 0.17765757 0.80043508
2 C 6.0000 0.23040681 -0.55363485 0.75280072
3 H 1.0000 0.79702749 0.27236555 1.20718356
4 S 16.0000 0.77954693 -0.76982861 -0.92086961
5 H 1.0000 0.89686813 0.48336448 -1.58672218
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 124.8205885564
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-19.5510469991 -22.4181180909 5.6894892535
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 349.5
Time prior to 1st pass: 349.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3148736933 -1.02D+03 7.88D-04 1.14D-03 350.3
d= 0,ls=0.0,diis 2 -897.3151387790 -2.65D-04 5.52D-04 1.21D-04 351.0
d= 0,ls=0.0,diis 3 -897.3151271246 1.17D-05 3.12D-04 1.96D-04 351.8
d= 0,ls=0.0,diis 4 -897.3151567015 -2.96D-05 8.68D-05 1.75D-05 352.5
d= 0,ls=0.0,diis 5 -897.3151590217 -2.32D-06 2.43D-05 1.79D-06 353.3
d= 0,ls=0.0,diis 6 -897.3151592869 -2.65D-07 4.28D-06 1.25D-07 354.1
Total DFT energy = -897.315159286869
One electron energy = -1495.064290744170
Coulomb energy = 532.721780548252
Exchange-Corr. energy = -59.793237647389
Nuclear repulsion energy = 124.820588556438
Numeric. integr. density = 42.000006136605
Total iterative time = 4.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004810D+02
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653733 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785308D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654016 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.724955D+00
MO Center= 2.3D-01, -5.5D-01, 7.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563352 2 C s 37 0.462722 2 C s
Vector 4 Occ=2.000000D+00 E=-8.973004D+00
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610429 1 Cl s 3 0.496127 1 Cl s
2 -0.326367 1 Cl s 1 -0.121769 1 Cl s
5 0.062289 1 Cl s 6 -0.029024 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.485808D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593074 4 S s 75 0.515680 4 S s
74 -0.319541 4 S s 73 -0.119593 4 S s
77 0.057237 4 S s
Vector 6 Occ=2.000000D+00 E=-6.798258D+00
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.132934 1 Cl px 8 -0.482202 1 Cl py
10 0.305636 1 Cl px 11 -0.130084 1 Cl py
13 0.050286 1 Cl px 9 -0.034979 1 Cl pz
Vector 7 Occ=2.000000D+00 E=-6.789592D+00
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.202546 1 Cl pz 12 0.324333 1 Cl pz
8 0.230974 1 Cl py 7 0.135434 1 Cl px
11 0.062295 1 Cl py 15 0.052998 1 Cl pz
10 0.036527 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.789316D+00
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.109904 1 Cl py 7 0.464198 1 Cl px
11 0.299343 1 Cl py 9 -0.265463 1 Cl pz
10 0.125197 1 Cl px 12 -0.071596 1 Cl pz
14 0.048898 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.509193D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.535579 4 S pz 83 -0.434185 4 S py
81 0.286229 4 S pz 80 -0.231971 4 S py
82 -0.154859 4 S px 79 -0.082766 4 S px
87 0.047559 4 S pz 86 -0.037977 4 S py
Vector 10 Occ=2.000000D+00 E=-5.503286D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.551859 4 S py 84 0.384347 4 S pz
80 0.294983 4 S py 82 -0.217179 4 S px
81 0.205509 4 S pz 79 -0.116107 4 S px
86 0.047835 4 S py 87 0.033856 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.498054D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.654609 4 S px 79 0.350008 4 S px
84 0.254427 4 S pz 81 0.136043 4 S pz
83 0.080388 4 S py 85 0.056040 4 S px
80 0.042985 4 S py
Vector 12 Occ=2.000000D+00 E=-5.601550D-01
MO Center= -8.7D-01, -3.6D-02, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.500681 1 Cl s 6 0.474930 1 Cl s
4 -0.333862 1 Cl s 41 0.210663 2 C s
77 0.192530 4 S s 3 -0.181171 1 Cl s
78 0.121498 4 S s 76 -0.109940 4 S s
2 0.089334 1 Cl s 37 -0.078969 2 C s
Vector 13 Occ=2.000000D+00 E=-4.845250D-01
MO Center= 2.0D-01, -3.9D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.518934 4 S s 78 0.320613 4 S s
5 -0.309701 1 Cl s 6 -0.292442 1 Cl s
76 -0.289447 4 S s 4 0.202012 1 Cl s
75 -0.171745 4 S s 41 0.151971 2 C s
3 0.109717 1 Cl s 45 0.088090 2 C s
Vector 14 Occ=2.000000D+00 E=-3.358184D-01
MO Center= 2.6D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.354150 2 C s 77 -0.294463 4 S s
45 0.248073 2 C s 78 -0.223934 4 S s
6 -0.203838 1 Cl s 5 -0.190851 1 Cl s
76 0.159726 4 S s 90 0.149955 4 S pz
64 0.146478 3 H s 37 -0.128466 2 C s
Vector 15 Occ=2.000000D+00 E=-2.056451D-01
MO Center= 5.1D-01, -3.1D-01, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.243363 4 S pz 89 -0.219162 4 S py
109 -0.179816 5 H s 44 -0.149693 2 C pz
43 -0.134383 2 C py 87 0.128646 4 S pz
64 -0.123367 3 H s 108 -0.117380 5 H s
86 -0.116577 4 S py 110 -0.109425 5 H s
Vector 16 Occ=2.000000D+00 E=-1.679656D-01
MO Center= -6.0D-01, -7.5D-02, 6.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.319324 1 Cl px 42 -0.227255 2 C px
17 -0.210099 1 Cl py 7 -0.205540 1 Cl px
19 0.163566 1 Cl px 13 0.150535 1 Cl px
46 -0.148083 2 C px 38 -0.145638 2 C px
8 0.133337 1 Cl py 6 -0.127067 1 Cl s
Vector 17 Occ=2.000000D+00 E=-1.199616D-01
MO Center= -3.4D-02, -4.6D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.287802 1 Cl pz 89 -0.279105 4 S py
78 0.230803 4 S s 9 -0.179282 1 Cl pz
21 0.170653 1 Cl pz 77 0.161043 4 S s
90 -0.159279 4 S pz 86 -0.147366 4 S py
44 0.145269 2 C pz 49 -0.141891 2 C s
Vector 18 Occ=2.000000D+00 E=-8.803836D-02
MO Center= -1.0D+00, -4.9D-02, 4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.406642 1 Cl py 20 0.264632 1 Cl py
8 -0.251583 1 Cl py 16 0.252028 1 Cl px
14 0.185818 1 Cl py 89 -0.167853 4 S py
19 0.166449 1 Cl px 78 0.161040 4 S s
7 -0.159340 1 Cl px 13 0.119174 1 Cl px
Vector 19 Occ=2.000000D+00 E=-6.392174D-02
MO Center= -8.4D-01, -8.1D-02, 4.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.431425 1 Cl pz 21 0.302572 1 Cl pz
9 -0.267592 1 Cl pz 15 0.200295 1 Cl pz
90 0.190682 4 S pz 89 0.163818 4 S py
17 0.155185 1 Cl py 64 -0.113224 3 H s
93 0.108881 4 S pz 20 0.108259 1 Cl py
Vector 20 Occ=2.000000D+00 E=-2.718430D-02
MO Center= 5.3D-01, -6.1D-01, -6.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.503907 4 S px 91 0.316151 4 S px
85 0.242335 4 S px 90 0.180103 4 S pz
82 -0.169243 4 S px 16 0.163014 1 Cl px
49 -0.155817 2 C s 18 -0.121076 1 Cl pz
93 0.117780 4 S pz 19 0.107864 1 Cl px
Vector 21 Occ=2.000000D+00 E= 2.417645D-02
MO Center= 6.5D-02, -5.3D-01, 5.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360257 2 C s 47 -0.286449 2 C py
43 -0.262515 2 C py 51 -0.252978 2 C py
49 -0.243843 2 C s 110 0.234011 5 H s
111 0.233304 5 H s 22 0.230059 1 Cl s
17 0.216488 1 Cl py 41 0.207185 2 C s
Vector 22 Occ=0.000000D+00 E= 1.104750D-01
MO Center= 1.2D+00, 8.9D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.544945 5 H s 94 2.322470 4 S s
66 -1.159688 3 H s 96 0.928659 4 S py
49 0.828171 2 C s 22 -0.421550 1 Cl s
52 0.337629 2 C pz 51 0.214287 2 C py
95 -0.212297 4 S px 45 0.203015 2 C s
Vector 23 Occ=0.000000D+00 E= 1.284490D-01
MO Center= 1.2D+00, 2.3D-01, 7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.714811 2 C s 94 -3.605986 4 S s
66 -3.210610 3 H s 111 1.555201 5 H s
22 -1.268662 1 Cl s 51 1.239787 2 C py
96 -0.909545 4 S py 97 -0.874860 4 S pz
52 -0.622954 2 C pz 23 -0.539182 1 Cl px
Vector 24 Occ=0.000000D+00 E= 1.427733D-01
MO Center= -1.7D+00, 5.6D-01, 9.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.271447 1 Cl s 50 1.641039 2 C px
23 1.539699 1 Cl px 66 -1.495751 3 H s
94 -1.080541 4 S s 49 -0.956855 2 C s
24 -0.773825 1 Cl py 111 0.755031 5 H s
95 -0.261744 4 S px 45 -0.248733 2 C s
Vector 25 Occ=0.000000D+00 E= 1.569162D-01
MO Center= 1.4D+00, -5.1D-01, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.316174 2 C s 66 -2.174125 3 H s
22 -2.066588 1 Cl s 97 1.802190 4 S pz
111 1.759257 5 H s 95 -1.213652 4 S px
51 1.168261 2 C py 23 -0.934974 1 Cl px
92 -0.602058 4 S py 50 -0.571415 2 C px
Vector 26 Occ=0.000000D+00 E= 1.689154D-01
MO Center= -2.9D-01, -1.1D+00, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.705378 4 S s 52 1.438062 2 C pz
49 -1.374113 2 C s 95 -1.360866 4 S px
66 -1.256051 3 H s 96 -1.199065 4 S py
92 0.758163 4 S py 111 0.593596 5 H s
97 0.582657 4 S pz 51 0.555549 2 C py
Vector 27 Occ=0.000000D+00 E= 1.814503D-01
MO Center= 1.2D+00, -1.1D+00, -7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.681563 4 S s 97 3.585113 4 S pz
66 -2.662831 3 H s 49 -2.475575 2 C s
111 1.949267 5 H s 52 1.763758 2 C pz
96 -1.139650 4 S py 51 1.065972 2 C py
50 -0.946167 2 C px 22 -0.687382 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.982943D-01
MO Center= 4.8D-01, -5.6D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.820334 2 C s 94 -4.316301 4 S s
22 -2.272600 1 Cl s 52 -2.147872 2 C pz
96 -1.772042 4 S py 66 1.255001 3 H s
51 1.016531 2 C py 110 0.992370 5 H s
50 -0.813025 2 C px 97 -0.748774 4 S pz
Vector 29 Occ=0.000000D+00 E= 2.094724D-01
MO Center= -1.2D+00, 1.3D-01, 6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.080775 4 S s 111 -1.560217 5 H s
25 1.324943 1 Cl pz 96 1.123222 4 S py
110 0.782316 5 H s 78 -0.752650 4 S s
22 -0.710878 1 Cl s 50 -0.666346 2 C px
23 -0.612648 1 Cl px 92 -0.585389 4 S py
Vector 30 Occ=0.000000D+00 E= 2.134920D-01
MO Center= -8.8D-01, -6.3D-03, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.912121 2 C s 111 -2.179224 5 H s
95 1.202450 4 S px 24 1.162088 1 Cl py
23 -1.111823 1 Cl px 97 -1.104958 4 S pz
66 -0.979302 3 H s 22 -0.809127 1 Cl s
94 0.714447 4 S s 45 -0.680248 2 C s
Vector 31 Occ=0.000000D+00 E= 2.161590D-01
MO Center= -8.4D-01, 9.9D-02, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.151563 5 H s 66 -1.369137 3 H s
24 1.211608 1 Cl py 96 -1.029668 4 S py
23 0.880524 1 Cl px 94 -0.809197 4 S s
97 0.742990 4 S pz 25 0.696826 1 Cl pz
52 0.672181 2 C pz 78 0.583942 4 S s
Vector 32 Occ=0.000000D+00 E= 2.256770D-01
MO Center= 6.1D-01, -5.0D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.091259 2 C s 94 -6.341298 4 S s
22 -4.448404 1 Cl s 51 2.669876 2 C py
111 2.445526 5 H s 96 -2.136186 4 S py
52 -1.916453 2 C pz 50 -1.778837 2 C px
23 -1.458035 1 Cl px 95 1.226967 4 S px
Vector 33 Occ=0.000000D+00 E= 2.338735D-01
MO Center= 3.2D-01, -4.6D-01, 5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.705329 4 S s 52 3.359983 2 C pz
111 -2.791060 5 H s 49 -2.763293 2 C s
66 -1.675823 3 H s 93 1.588649 4 S pz
96 1.492600 4 S py 50 -1.375939 2 C px
25 -0.995436 1 Cl pz 51 0.999924 2 C py
Vector 34 Occ=0.000000D+00 E= 2.483512D-01
MO Center= 7.9D-02, -6.2D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.311080 2 C s 94 -8.187492 4 S s
111 2.701655 5 H s 50 2.473344 2 C px
96 -2.450051 4 S py 66 -2.168344 3 H s
51 2.092059 2 C py 97 -1.591408 4 S pz
23 -1.123339 1 Cl px 65 -1.057357 3 H s
Vector 35 Occ=0.000000D+00 E= 2.533975D-01
MO Center= -4.4D-01, -4.4D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.744544 2 C s 94 -7.222155 4 S s
22 -3.225216 1 Cl s 50 -2.304876 2 C px
95 1.894091 4 S px 25 -1.690839 1 Cl pz
66 1.640404 3 H s 97 -1.632104 4 S pz
23 -1.233258 1 Cl px 110 1.142659 5 H s
Vector 36 Occ=0.000000D+00 E= 2.768579D-01
MO Center= 3.6D-01, -8.2D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.667524 4 S s 66 -4.934780 3 H s
97 4.512936 4 S pz 51 4.339555 2 C py
52 4.173024 2 C pz 111 2.690365 5 H s
49 -2.374058 2 C s 96 -1.964330 4 S py
93 -1.376201 4 S pz 65 -1.029548 3 H s
Vector 37 Occ=0.000000D+00 E= 2.830983D-01
MO Center= 1.0D+00, -9.2D-02, 1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.765478 2 C s 94 -7.688924 4 S s
66 -4.520445 3 H s 22 -3.414930 1 Cl s
52 -2.131994 2 C pz 51 1.729609 2 C py
97 -1.666947 4 S pz 93 -1.251757 4 S pz
23 -1.008090 1 Cl px 45 -1.002981 2 C s
Vector 38 Occ=0.000000D+00 E= 3.135241D-01
MO Center= -7.6D-01, -2.5D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.417857 1 Cl s 94 -8.640789 4 S s
49 -5.206678 2 C s 50 5.173800 2 C px
23 3.964911 1 Cl px 52 -2.605482 2 C pz
97 -2.417385 4 S pz 51 -2.404658 2 C py
24 -1.949111 1 Cl py 66 1.401049 3 H s
Vector 39 Occ=0.000000D+00 E= 3.438623D-01
MO Center= 6.5D-01, -1.6D-02, 4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.534039 2 C s 94 -8.374200 4 S s
22 -5.853746 1 Cl s 65 -5.075069 3 H s
51 2.971423 2 C py 52 -2.824364 2 C pz
97 -2.149213 4 S pz 45 1.659636 2 C s
23 -1.604063 1 Cl px 47 1.402091 2 C py
Vector 40 Occ=0.000000D+00 E= 4.524947D-01
MO Center= 7.1D-01, -8.2D-01, -1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.755251 2 C s 93 2.508323 4 S pz
22 -2.003787 1 Cl s 97 -1.517791 4 S pz
65 -1.446943 3 H s 92 1.362240 4 S py
94 1.112666 4 S s 51 1.072069 2 C py
110 -0.843935 5 H s 45 -0.771868 2 C s
Vector 41 Occ=0.000000D+00 E= 4.587856D-01
MO Center= 7.4D-01, -1.2D+00, -9.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.825682 4 S s 96 2.841672 4 S py
92 -2.727330 4 S py 49 -2.650127 2 C s
111 -1.441549 5 H s 93 1.161622 4 S pz
52 1.054975 2 C pz 89 0.708409 4 S py
109 0.497320 5 H s 22 0.492257 1 Cl s
Vector 42 Occ=0.000000D+00 E= 4.677713D-01
MO Center= 7.9D-01, -7.8D-01, -9.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.600741 4 S px 95 -1.818944 4 S px
94 -1.206348 4 S s 66 0.899849 3 H s
88 -0.901526 4 S px 97 -0.783530 4 S pz
22 0.715095 1 Cl s 50 0.672622 2 C px
19 0.614307 1 Cl px 93 0.598434 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.976963D-01
MO Center= -5.9D-02, -1.2D-01, -3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.295128 5 H s 66 1.221368 3 H s
49 -1.190489 2 C s 19 0.992763 1 Cl px
94 -0.985172 4 S s 92 -0.963067 4 S py
91 -0.754406 4 S px 23 -0.623948 1 Cl px
95 0.599494 4 S px 109 -0.574786 5 H s
Vector 44 Occ=0.000000D+00 E= 5.073967D-01
MO Center= 6.4D-01, -4.6D-01, -6.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.723562 1 Cl s 50 1.524565 2 C px
94 -1.513963 4 S s 49 -1.449567 2 C s
110 1.305975 5 H s 23 0.776079 1 Cl px
97 -0.551636 4 S pz 103 0.484902 4 S d -2
92 -0.478526 4 S py 65 -0.397673 3 H s
Vector 45 Occ=0.000000D+00 E= 5.251338D-01
MO Center= 9.9D-02, -6.1D-02, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.272493 2 C s 22 -4.459979 1 Cl s
94 -3.563397 4 S s 65 -2.704347 3 H s
51 2.403843 2 C py 66 -2.341171 3 H s
110 -2.109282 5 H s 23 -1.786563 1 Cl px
93 -1.607526 4 S pz 111 1.419723 5 H s
Vector 46 Occ=0.000000D+00 E= 5.409785D-01
MO Center= 4.9D-02, -4.2D-01, -4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.780874 2 C s 110 2.036438 5 H s
94 -1.746639 4 S s 19 -1.207966 1 Cl px
92 -1.147631 4 S py 93 1.072941 4 S pz
97 -0.893936 4 S pz 22 -0.858405 1 Cl s
51 0.800042 2 C py 65 -0.515678 3 H s
Vector 47 Occ=0.000000D+00 E= 5.637620D-01
MO Center= -6.4D-01, 1.6D-01, 4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.847086 2 C s 94 -3.645876 4 S s
22 -2.716041 1 Cl s 51 2.341905 2 C py
65 -2.034465 3 H s 66 -1.933630 3 H s
111 1.805463 5 H s 93 -1.634209 4 S pz
96 -1.356644 4 S py 110 -1.350889 5 H s
Vector 48 Occ=0.000000D+00 E= 5.701680D-01
MO Center= -1.0D+00, -1.4D-01, 4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.677398 2 C s 19 1.837679 1 Cl px
45 -1.629016 2 C s 23 -1.145268 1 Cl px
94 -1.149835 4 S s 110 1.127049 5 H s
93 1.031475 4 S pz 97 -0.906528 4 S pz
51 0.840955 2 C py 65 -0.741099 3 H s
Vector 49 Occ=0.000000D+00 E= 5.906832D-01
MO Center= -1.1D+00, 3.8D-02, 4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.236532 2 C s 94 -1.731701 4 S s
52 -1.525868 2 C pz 48 1.443437 2 C pz
21 -1.317139 1 Cl pz 25 1.253965 1 Cl pz
78 1.007900 4 S s 97 -0.987475 4 S pz
93 0.821634 4 S pz 19 -0.786891 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.102367D-01
MO Center= -1.3D+00, 2.4D-01, 8.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.929902 1 Cl py 49 1.445374 2 C s
24 -1.122057 1 Cl py 17 -0.843724 1 Cl py
22 -0.826091 1 Cl s 23 -0.614174 1 Cl px
46 -0.486709 2 C px 51 0.420693 2 C py
110 0.397858 5 H s 78 -0.394328 4 S s
Vector 51 Occ=0.000000D+00 E= 6.178647D-01
MO Center= -1.0D+00, 1.2D-01, 6.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.349788 4 S s 65 -1.035520 3 H s
66 -1.016107 3 H s 45 0.956838 2 C s
51 0.939762 2 C py 21 -0.885863 1 Cl pz
20 0.819384 1 Cl py 52 0.765221 2 C pz
97 0.695725 4 S pz 78 -0.640971 4 S s
Vector 52 Occ=0.000000D+00 E= 6.220050D-01
MO Center= -9.9D-01, -3.3D-02, 5.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.642966 5 H s 110 1.558077 5 H s
21 1.377460 1 Cl pz 66 1.256407 3 H s
93 1.261011 4 S pz 97 -1.034339 4 S pz
25 -0.930359 1 Cl pz 92 -0.854427 4 S py
96 0.749904 4 S py 18 -0.637027 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.526742D-01
MO Center= -5.4D-01, -2.2D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.771982 4 S s 22 2.722923 1 Cl s
49 -2.490907 2 C s 46 1.515793 2 C px
19 1.384036 1 Cl px 111 1.157381 5 H s
65 0.948665 3 H s 66 0.937495 3 H s
51 -0.866844 2 C py 93 -0.859149 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.847814D-01
MO Center= 2.4D-01, -2.3D-01, 8.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.065128 2 C s 94 -3.123190 4 S s
65 -2.939520 3 H s 22 -1.993075 1 Cl s
45 1.957276 2 C s 51 1.959140 2 C py
66 -1.805519 3 H s 48 -1.388435 2 C pz
93 -1.387315 4 S pz 96 -1.145392 4 S py
Vector 55 Occ=0.000000D+00 E= 7.191127D-01
MO Center= 4.0D-01, -2.3D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.047506 4 S s 49 -3.363291 2 C s
78 -2.215659 4 S s 65 1.835613 3 H s
47 -1.470476 2 C py 48 -1.323533 2 C pz
66 -1.308689 3 H s 52 1.270012 2 C pz
97 1.163489 4 S pz 45 -1.118863 2 C s
Vector 56 Occ=0.000000D+00 E= 7.349867D-01
MO Center= 6.7D-01, 5.6D-03, 8.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.680131 2 C s 65 -4.625172 3 H s
45 2.485623 2 C s 94 -2.325173 4 S s
46 2.087340 2 C px 22 -1.895930 1 Cl s
47 1.662789 2 C py 52 -1.529904 2 C pz
48 1.500197 2 C pz 66 1.095994 3 H s
Vector 57 Occ=0.000000D+00 E= 7.767568D-01
MO Center= -4.9D-01, -1.8D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.581353 4 S s 48 1.500435 2 C pz
46 -1.282781 2 C px 22 -1.186437 1 Cl s
93 1.017068 4 S pz 21 -0.947326 1 Cl pz
19 -0.790034 1 Cl px 66 0.764533 3 H s
47 0.740408 2 C py 25 0.632377 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.201412D-01
MO Center= 3.4D-01, -1.1D+00, 6.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.284131 2 C s 22 -2.967477 1 Cl s
78 -1.967868 4 S s 94 -1.926024 4 S s
47 1.907096 2 C py 97 -1.623131 4 S pz
111 -1.197448 5 H s 92 -1.181262 4 S py
96 1.146823 4 S py 48 -0.935285 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.463053D-01
MO Center= -5.8D-01, -1.2D-01, 6.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.460277 1 Cl s 50 1.897305 2 C px
94 -1.691117 4 S s 45 -1.429620 2 C s
46 -1.172285 2 C px 6 -1.014160 1 Cl s
49 -0.934383 2 C s 97 -0.891641 4 S pz
78 0.834339 4 S s 23 0.692338 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.668845D-01
MO Center= 3.9D-01, -3.7D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.645543 4 S s 94 -2.638554 4 S s
47 1.845218 2 C py 66 1.798711 3 H s
64 -1.484270 3 H s 48 1.431827 2 C pz
77 -1.275284 4 S s 51 -1.241121 2 C py
49 -1.140847 2 C s 109 -1.011450 5 H s
Vector 61 Occ=0.000000D+00 E= 8.887964D-01
MO Center= 6.3D-01, 6.3D-02, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.002503 3 H s 94 -0.884562 4 S s
47 -0.839738 2 C py 45 -0.819602 2 C s
93 -0.662610 4 S pz 117 0.630657 5 H pz
92 0.488284 4 S py 64 0.476024 3 H s
109 -0.460765 5 H s 41 0.447812 2 C s
Vector 62 Occ=0.000000D+00 E= 9.254112D-01
MO Center= 5.3D-01, 4.4D-02, -4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.290544 4 S s 45 1.193495 2 C s
78 -1.141208 4 S s 46 1.041180 2 C px
49 -0.982690 2 C s 115 0.865963 5 H px
22 -0.827331 1 Cl s 52 0.644765 2 C pz
50 -0.628278 2 C px 91 -0.580530 4 S px
Vector 63 Occ=0.000000D+00 E= 9.548577D-01
MO Center= 6.8D-01, -6.5D-01, -6.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.298265 2 C s 78 -3.109590 4 S s
77 1.614019 4 S s 94 -1.543675 4 S s
52 -1.189114 2 C pz 65 -0.936277 3 H s
66 -0.878012 3 H s 111 -0.875672 5 H s
22 -0.774426 1 Cl s 92 -0.739129 4 S py
Vector 64 Occ=0.000000D+00 E= 9.822669D-01
MO Center= 3.1D-01, -1.9D-02, -9.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.636102 2 C s 45 -1.783390 2 C s
94 -1.710668 4 S s 78 1.565205 4 S s
64 0.990258 3 H s 46 -0.901172 2 C px
115 0.743731 5 H px 77 -0.710834 4 S s
66 -0.695851 3 H s 96 -0.683710 4 S py
Vector 65 Occ=0.000000D+00 E= 1.059206D+00
MO Center= 6.4D-01, -2.5D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.938747 2 C s 45 -3.152056 2 C s
22 -2.812678 1 Cl s 94 -2.094745 4 S s
78 1.542391 4 S s 51 1.533789 2 C py
64 1.420848 3 H s 66 -1.333211 3 H s
92 1.265456 4 S py 65 -1.069433 3 H s
Vector 66 Occ=0.000000D+00 E= 1.075530D+00
MO Center= -1.1D-01, -4.8D-01, 2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.004143 2 C s 94 3.772544 4 S s
78 -3.194327 4 S s 22 -3.147886 1 Cl s
64 -1.679544 3 H s 97 1.586510 4 S pz
48 -1.409978 2 C pz 41 -1.402104 2 C s
50 -1.196069 2 C px 93 -1.123913 4 S pz
Vector 67 Occ=0.000000D+00 E= 1.205278D+00
MO Center= -5.3D-02, -2.9D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.529708 1 Cl s 6 1.401794 1 Cl s
48 1.056370 2 C pz 5 -0.953271 1 Cl s
50 -0.674587 2 C px 47 -0.665371 2 C py
61 0.655137 2 C d 1 23 -0.644921 1 Cl px
46 0.648024 2 C px 45 -0.636248 2 C s
Vector 68 Occ=0.000000D+00 E= 1.240595D+00
MO Center= -2.4D-01, -2.0D-01, 7.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.454784 2 C s 22 -2.949469 1 Cl s
64 2.090754 3 H s 6 1.748461 1 Cl s
5 -1.601367 1 Cl s 45 -1.603046 2 C s
23 -1.247831 1 Cl px 51 0.951068 2 C py
58 -0.935520 2 C d -2 65 -0.924830 3 H s
Vector 69 Occ=0.000000D+00 E= 1.299941D+00
MO Center= 3.4D-01, -2.1D-01, 6.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.720027 2 C s 45 2.162199 2 C s
22 -1.443304 1 Cl s 78 -1.318305 4 S s
47 1.299801 2 C py 65 -1.240311 3 H s
61 1.020894 2 C d 1 62 -0.975163 2 C d 2
72 0.897744 3 H pz 48 -0.834654 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.337365D+00
MO Center= 3.3D-01, -5.9D-02, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.025683 2 C s 78 -1.758692 4 S s
6 -1.586778 1 Cl s 65 -1.138257 3 H s
72 1.106844 3 H pz 89 -1.098903 4 S py
116 -1.058567 5 H py 49 1.030341 2 C s
110 0.959588 5 H s 5 0.848729 1 Cl s
Vector 71 Occ=0.000000D+00 E= 1.377843D+00
MO Center= 1.1D-01, -3.8D-01, 6.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.441103 2 C s 78 -3.718194 4 S s
48 -2.404620 2 C pz 6 -1.886799 1 Cl s
90 -1.612917 4 S pz 60 1.322835 2 C d 0
65 -1.300426 3 H s 93 -1.196849 4 S pz
5 0.941686 1 Cl s 66 -0.928614 3 H s
Vector 72 Occ=0.000000D+00 E= 1.424049D+00
MO Center= 5.7D-01, 1.4D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.827754 2 C s 110 -2.286548 5 H s
78 1.916163 4 S s 116 1.904889 5 H py
45 1.867438 2 C s 6 -1.674831 1 Cl s
94 -1.478005 4 S s 109 -1.481863 5 H s
89 1.350450 4 S py 111 1.076004 5 H s
Vector 73 Occ=0.000000D+00 E= 1.470412D+00
MO Center= -8.7D-02, -3.3D-01, 7.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.717417 1 Cl s 46 3.186077 2 C px
48 -2.623729 2 C pz 78 -2.221928 4 S s
94 1.818658 4 S s 47 -1.768970 2 C py
22 -1.663137 1 Cl s 19 1.564366 1 Cl px
60 1.555288 2 C d 0 90 -1.558208 4 S pz
Vector 74 Occ=0.000000D+00 E= 1.618195D+00
MO Center= 6.6D-01, 5.5D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.909023 2 C s 64 -4.373169 3 H s
65 -3.867204 3 H s 45 3.288826 2 C s
94 -2.492286 4 S s 47 2.389119 2 C py
71 2.176854 3 H py 22 -2.034003 1 Cl s
46 1.909910 2 C px 48 1.810515 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.840271D+00
MO Center= 7.6D-01, -7.7D-01, -8.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.009183 4 S px 85 -1.690586 4 S px
91 -1.240140 4 S px 49 0.980245 2 C s
90 0.691014 4 S pz 66 -0.684155 3 H s
95 0.644565 4 S px 87 -0.605928 4 S pz
46 -0.523621 2 C px 93 -0.517364 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.900506D+00
MO Center= 7.6D-01, -9.0D-01, -8.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.889706 4 S py 78 1.978376 4 S s
86 -1.852187 4 S py 92 -1.131932 4 S py
109 -1.100404 5 H s 45 -1.007229 2 C s
48 0.993479 2 C pz 94 -0.791095 4 S s
116 0.582930 5 H py 96 0.534186 4 S py
Vector 77 Occ=0.000000D+00 E= 2.049254D+00
MO Center= 7.5D-01, -8.1D-01, -8.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.315387 4 S pz 94 -2.494748 4 S s
45 -2.114847 2 C s 78 1.794255 4 S s
87 -1.723954 4 S pz 48 1.698817 2 C pz
49 1.344439 2 C s 88 -1.088157 4 S px
52 -1.052866 2 C pz 93 -0.753980 4 S pz
Vector 78 Occ=0.000000D+00 E= 2.309107D+00
MO Center= 5.2D-01, -6.5D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.978585 4 S d -2 103 -0.717192 4 S d -2
64 -0.659395 3 H s 49 -0.577785 2 C s
94 0.384473 4 S s 15 -0.361438 1 Cl pz
65 0.354358 3 H s 66 0.346599 3 H s
18 0.343713 1 Cl pz 17 -0.325223 1 Cl py
Vector 79 Occ=0.000000D+00 E= 2.337832D+00
MO Center= 2.1D-01, -5.5D-01, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.481643 4 S s 102 0.900415 4 S d 2
17 -0.890668 1 Cl py 14 0.861862 1 Cl py
107 -0.863828 4 S d 2 109 -0.797956 5 H s
45 -0.709088 2 C s 89 0.703520 4 S py
20 0.539449 1 Cl py 48 0.480828 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.354266D+00
MO Center= 2.3D-01, -5.6D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.894395 1 Cl pz 15 0.859878 1 Cl pz
101 0.846651 4 S d 1 106 -0.731799 4 S d 1
21 0.555346 1 Cl pz 100 -0.399511 4 S d 0
78 -0.359840 4 S s 9 -0.343080 1 Cl pz
25 -0.335253 1 Cl pz 105 0.302430 4 S d 0
Vector 81 Occ=0.000000D+00 E= 2.412647D+00
MO Center= -9.3D-01, -1.2D-01, 3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.646549 1 Cl py 14 -1.492271 1 Cl py
20 -0.956815 1 Cl py 18 -0.795462 1 Cl pz
78 0.785173 4 S s 15 0.722566 1 Cl pz
8 0.582305 1 Cl py 24 0.498893 1 Cl py
21 0.475987 1 Cl pz 45 -0.477197 2 C s
Vector 82 Occ=0.000000D+00 E= 2.425091D+00
MO Center= -9.6D-02, -3.3D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.931540 1 Cl pz 94 0.859912 4 S s
15 -0.846071 1 Cl pz 104 0.767025 4 S d -1
17 0.667645 1 Cl py 49 -0.665245 2 C s
99 -0.668433 4 S d -1 45 -0.654934 2 C s
109 0.657084 5 H s 14 -0.606107 1 Cl py
Vector 83 Occ=0.000000D+00 E= 2.430147D+00
MO Center= -5.3D-01, -2.1D-01, 8.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.207773 1 Cl pz 15 -1.079329 1 Cl pz
16 0.972932 1 Cl px 109 -0.941933 5 H s
13 -0.827232 1 Cl px 104 -0.830272 4 S d -1
21 -0.707078 1 Cl pz 99 0.629520 4 S d -1
49 -0.454155 2 C s 19 -0.446112 1 Cl px
Vector 84 Occ=0.000000D+00 E= 2.488487D+00
MO Center= -1.2D+00, 7.1D-02, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.393507 1 Cl px 13 -1.121631 1 Cl px
46 0.961810 2 C px 28 -0.753078 1 Cl d 0
64 -0.725998 3 H s 6 0.580880 1 Cl s
19 -0.569692 1 Cl px 50 -0.542389 2 C px
33 0.456556 1 Cl d 0 45 0.445351 2 C s
Vector 85 Occ=0.000000D+00 E= 2.493795D+00
MO Center= -1.4D+00, 1.2D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.032191 2 C s 27 -0.959291 1 Cl d -1
94 -0.862870 4 S s 22 -0.792651 1 Cl s
32 0.629731 1 Cl d -1 65 -0.622390 3 H s
51 0.399578 2 C py 29 0.388478 1 Cl d 1
16 0.382822 1 Cl px 13 -0.294642 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.516454D+00
MO Center= -5.4D-01, -2.0D-01, 2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.993494 2 C px 94 0.943555 4 S s
16 0.933081 1 Cl px 90 -0.896856 4 S pz
105 -0.889756 4 S d 0 45 0.772221 2 C s
22 -0.767557 1 Cl s 13 -0.715540 1 Cl px
18 -0.701819 1 Cl pz 100 0.653332 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.595004D+00
MO Center= -1.3D-01, -2.6D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.848892 5 H s 90 1.754030 4 S pz
94 1.148220 4 S s 45 -1.110266 2 C s
48 0.945729 2 C pz 105 0.946591 4 S d 0
89 -0.843303 4 S py 64 -0.746005 3 H s
49 -0.711928 2 C s 107 0.708977 4 S d 2
Vector 88 Occ=0.000000D+00 E= 2.611059D+00
MO Center= -1.4D+00, 1.2D-01, 7.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.644921 2 C s 94 -0.930953 4 S s
47 0.819145 2 C py 26 0.783133 1 Cl d -2
30 0.735317 1 Cl d 2 31 -0.645508 1 Cl d -2
35 -0.621600 1 Cl d 2 22 -0.459286 1 Cl s
45 0.438308 2 C s 65 -0.430530 3 H s
Vector 89 Occ=0.000000D+00 E= 2.624016D+00
MO Center= -1.2D+00, 5.6D-02, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.455597 2 C s 48 -1.189759 2 C pz
78 -1.037957 4 S s 29 0.953795 1 Cl d 1
34 -0.810904 1 Cl d 1 22 -0.781124 1 Cl s
66 -0.732551 3 H s 90 -0.641534 4 S pz
45 0.581376 2 C s 51 0.549416 2 C py
Vector 90 Occ=0.000000D+00 E= 2.727726D+00
MO Center= -7.0D-01, -8.2D-02, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.905180 2 C s 45 1.686880 2 C s
6 -1.289605 1 Cl s 46 -1.177727 2 C px
22 -0.982137 1 Cl s 109 -0.822407 5 H s
90 -0.800349 4 S pz 19 -0.792598 1 Cl px
64 0.683675 3 H s 65 -0.654050 3 H s
Vector 91 Occ=0.000000D+00 E= 2.749209D+00
MO Center= 6.8D-01, 1.2D-01, -9.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.687632 5 H s 45 2.341342 2 C s
78 -2.333013 4 S s 94 1.442995 4 S s
108 -1.380548 5 H s 64 -1.295069 3 H s
110 -1.211380 5 H s 48 -0.934450 2 C pz
89 -0.907371 4 S py 47 0.819093 2 C py
Vector 92 Occ=0.000000D+00 E= 2.853753D+00
MO Center= 5.7D-01, 1.1D-01, 6.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.950438 3 H s 45 -3.072728 2 C s
49 2.506324 2 C s 47 -1.585150 2 C py
63 -1.405797 3 H s 109 1.336180 5 H s
51 1.086202 2 C py 66 -1.081860 3 H s
71 -0.926784 3 H py 22 -0.817383 1 Cl s
Vector 93 Occ=0.000000D+00 E= 3.066808D+00
MO Center= 2.0D-01, -4.6D-01, 6.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.007093 2 C s 49 -2.371901 2 C s
64 -2.273054 3 H s 78 -2.123748 4 S s
90 -1.942036 4 S pz 94 1.648043 4 S s
43 1.422173 2 C py 6 -1.210733 1 Cl s
44 -1.109600 2 C pz 16 -0.886973 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.256613D+00
MO Center= 1.9D-02, -3.6D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.686517 1 Cl s 16 1.431305 1 Cl px
42 1.352169 2 C px 46 0.960821 2 C px
38 -0.875280 2 C px 90 -0.844905 4 S pz
13 -0.829720 1 Cl px 78 -0.769969 4 S s
44 -0.705376 2 C pz 60 0.596744 2 C d 0
Vector 95 Occ=0.000000D+00 E= 3.309278D+00
MO Center= 3.1D-01, -4.1D-01, 8.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.658170 3 H s 45 -1.226692 2 C s
49 0.948409 2 C s 43 -0.871373 2 C py
44 -0.849416 2 C pz 58 -0.748882 2 C d -2
59 -0.689659 2 C d -1 61 0.599310 2 C d 1
47 -0.561510 2 C py 42 -0.554493 2 C px
Vector 96 Occ=0.000000D+00 E= 3.433344D+00
MO Center= 2.7D-01, -3.9D-01, 7.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.281868 3 H s 43 -1.641115 2 C py
44 -1.518006 2 C pz 42 -1.348814 2 C px
45 -1.260523 2 C s 71 -1.242991 3 H py
65 0.974815 3 H s 90 -0.811694 4 S pz
70 -0.797074 3 H px 39 0.755480 2 C py
Vector 97 Occ=0.000000D+00 E= 3.502708D+00
MO Center= 2.6D-01, -4.9D-01, 7.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.474688 2 C s 64 1.829834 3 H s
58 -0.875528 2 C d -2 45 -0.864570 2 C s
94 -0.743562 4 S s 46 -0.666399 2 C px
22 -0.661797 1 Cl s 66 -0.660480 3 H s
53 0.632617 2 C d -2 47 -0.599873 2 C py
Vector 98 Occ=0.000000D+00 E= 3.544398D+00
MO Center= 1.2D-01, -4.5D-01, 7.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.315623 3 H s 49 1.307066 2 C s
57 -0.884490 2 C d 2 45 -0.769578 2 C s
90 -0.739687 4 S pz 16 0.732239 1 Cl px
6 0.697687 1 Cl s 62 0.699741 2 C d 2
48 -0.690290 2 C pz 43 -0.619197 2 C py
Vector 99 Occ=0.000000D+00 E= 3.580297D+00
MO Center= 2.0D-01, -5.2D-01, 7.6D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.213664 3 H s 56 0.931288 2 C d 1
46 -0.700325 2 C px 61 -0.628704 2 C d 1
49 -0.579517 2 C s 48 -0.526855 2 C pz
59 -0.528570 2 C d -1 6 -0.512615 1 Cl s
45 -0.504397 2 C s 54 0.501833 2 C d -1
Vector 100 Occ=0.000000D+00 E= 3.711739D+00
MO Center= 2.5D-01, -5.1D-01, 7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.562616 4 S s 48 1.190932 2 C pz
6 -1.165162 1 Cl s 60 -1.136242 2 C d 0
46 -1.099608 2 C px 55 0.957243 2 C d 0
94 -0.854738 4 S s 47 0.684396 2 C py
16 -0.593009 1 Cl px 90 0.557458 4 S pz
Vector 101 Occ=0.000000D+00 E= 3.866452D+00
MO Center= 9.0D-01, 4.9D-01, -1.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.176222 5 H px 115 -0.760891 5 H px
22 -0.424953 1 Cl s 114 0.395920 5 H pz
49 0.324751 2 C s 117 -0.259638 5 H pz
91 0.256866 4 S px 46 -0.190084 2 C px
50 -0.172242 2 C px 103 0.129061 4 S d -2
Vector 102 Occ=0.000000D+00 E= 3.917659D+00
MO Center= 8.7D-01, 4.5D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.227457 2 C s 114 0.839048 5 H pz
22 -0.793603 1 Cl s 113 0.783543 5 H py
116 -0.631032 5 H py 78 -0.552360 4 S s
117 -0.494344 5 H pz 65 -0.490980 3 H s
45 0.456010 2 C s 51 0.410227 2 C py
Vector 103 Occ=0.000000D+00 E= 4.030370D+00
MO Center= 8.6D-01, 4.4D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.650466 4 S s 116 1.018692 5 H py
113 -0.977575 5 H py 110 -0.893167 5 H s
117 -0.625327 5 H pz 114 0.621583 5 H pz
48 0.591273 2 C pz 89 0.570926 4 S py
69 0.487455 3 H pz 94 -0.473615 4 S s
Vector 104 Occ=0.000000D+00 E= 4.106739D+00
MO Center= 7.1D-01, 1.6D-01, 1.1D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.503219 2 C s 67 -0.956710 3 H px
70 0.942806 3 H px 94 -0.841236 4 S s
68 0.667080 3 H py 47 0.609205 2 C py
46 -0.473697 2 C px 65 -0.461586 3 H s
71 -0.451508 3 H py 62 -0.426842 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.148128D+00
MO Center= 7.5D-01, 2.2D-01, 5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.958242 2 C s 22 -1.461550 1 Cl s
72 0.986995 3 H pz 69 -0.947591 3 H pz
65 -0.794611 3 H s 110 -0.669254 5 H s
94 -0.611952 4 S s 114 0.551443 5 H pz
51 0.537205 2 C py 117 -0.536724 5 H pz
Vector 106 Occ=0.000000D+00 E= 4.840973D+00
MO Center= 6.1D-01, 9.9D-03, 1.1D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.639758 2 C s 65 -1.648596 3 H s
94 -1.111640 4 S s 45 1.083599 2 C s
68 -0.935271 3 H py 22 -0.890603 1 Cl s
67 -0.647458 3 H px 47 0.567359 2 C py
53 -0.552020 2 C d -2 69 -0.542795 3 H pz
Vector 107 Occ=0.000000D+00 E= 7.930863D+00
MO Center= 7.7D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.996188 4 S s 75 -2.548637 4 S s
77 -1.835883 4 S s 78 0.895228 4 S s
49 -0.790576 2 C s 111 0.469528 5 H s
94 -0.459916 4 S s 74 0.453185 4 S s
22 0.354921 1 Cl s 96 -0.333105 4 S py
Vector 108 Occ=0.000000D+00 E= 9.783070D+00
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.182194 1 Cl s 3 -2.672121 1 Cl s
5 -2.053375 1 Cl s 6 1.752401 1 Cl s
22 -1.415455 1 Cl s 94 0.784595 4 S s
45 -0.735539 2 C s 23 -0.580521 1 Cl px
50 -0.574482 2 C px 2 0.480571 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728573D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.294022 4 S px 79 -1.136275 4 S px
85 -0.904506 4 S px 88 0.583326 4 S px
84 0.470867 4 S pz 81 -0.413448 4 S pz
87 -0.329609 4 S pz 91 -0.330001 4 S px
49 0.288947 2 C s 90 0.212890 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734433D+01
MO Center= 7.8D-01, -7.8D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.382884 4 S py 80 -1.208531 4 S py
86 -1.004745 4 S py 89 0.803094 4 S py
78 0.364952 4 S s 92 -0.314305 4 S py
45 -0.287722 2 C s 109 -0.251708 5 H s
49 -0.232852 2 C s 96 0.180857 4 S py
Vector 111 Occ=0.000000D+00 E= 1.753907D+01
MO Center= 7.8D-01, -7.7D-01, -9.1D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.327037 4 S pz 90 1.164424 4 S pz
81 -1.142290 4 S pz 87 -1.072109 4 S pz
45 -0.985300 2 C s 94 -0.748846 4 S s
78 0.715928 4 S s 48 0.527586 2 C pz
82 -0.477491 4 S px 49 0.468655 2 C s
Vector 112 Occ=0.000000D+00 E= 2.356511D+01
MO Center= 2.4D-01, -5.4D-01, 7.5D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.204222 2 C s 36 2.029901 2 C s
41 0.667627 2 C s 49 0.637858 2 C s
64 -0.600787 3 H s 94 -0.437594 4 S s
48 0.248224 2 C pz 43 0.224740 2 C py
46 0.222641 2 C px 71 0.215046 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586745D+01
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.063205 1 Cl py 8 3.034154 1 Cl py
14 -2.158254 1 Cl py 12 -1.280033 1 Cl pz
9 -1.267861 1 Cl pz 17 1.131949 1 Cl py
10 0.915565 1 Cl px 7 0.906843 1 Cl px
15 0.901531 1 Cl pz 13 -0.645069 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.593058D+01
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.181231 1 Cl pz 9 3.152871 1 Cl pz
15 -2.251806 1 Cl pz 18 1.199865 1 Cl pz
11 1.109176 1 Cl py 8 1.099266 1 Cl py
14 -0.784935 1 Cl py 10 0.737918 1 Cl px
7 0.731438 1 Cl px 21 -0.577833 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.675139D+01
MO Center= -1.5D+00, 1.7D-01, 8.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.309471 1 Cl px 10 3.313384 1 Cl px
13 -2.507544 1 Cl px 16 1.647632 1 Cl px
8 -1.143751 1 Cl py 11 -1.145054 1 Cl py
6 0.891856 1 Cl s 14 0.867077 1 Cl py
45 -0.739908 2 C s 46 0.585496 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884368D+02
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880308 4 S s 73 -1.538415 4 S s
75 -1.362815 4 S s 76 0.905082 4 S s
77 -0.398540 4 S s 78 0.207710 4 S s
49 -0.183515 2 C s 94 -0.110122 4 S s
111 0.102494 5 H s 22 0.090116 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150813D+02
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918381 1 Cl s 1 -1.542240 1 Cl s
3 -1.455122 1 Cl s 4 0.993100 1 Cl s
5 -0.464511 1 Cl s 6 0.389606 1 Cl s
22 -0.323755 1 Cl s 94 0.178114 4 S s
45 -0.159830 2 C s 50 -0.132666 2 C px
center of mass
--------------
x = -0.55718798 y = -0.56681361 z = 0.16804911
moments of inertia (a.u.)
------------------
272.970673958185 131.004008660634 220.862498303327
131.004008660634 554.582090643620 -86.971609499622
220.862498303327 -86.971609499622 401.288171152001
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.428446 9.989747 9.989747 -19.551047
1 0 1 0 1.138821 11.778470 11.778470 -22.418118
1 0 0 1 -0.379098 -3.034294 -3.034294 5.689489
2 2 0 0 -33.766206 -107.812388 -107.812388 181.858570
2 1 1 0 2.220945 26.674122 26.674122 -51.127298
2 1 0 1 2.790272 57.877426 57.877426 -112.964579
2 0 2 0 -31.482890 -37.463566 -37.463566 43.444242
2 0 1 1 0.622020 -19.010618 -19.010618 38.643256
2 0 0 2 -32.769335 -73.227234 -73.227234 113.685132
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.878504 0.335724 1.512603 0.005473 -0.001872 -0.001725
2 C 0.435406 -1.046218 1.422587 -0.005713 0.000673 0.007563
3 H 1.506164 0.514696 2.281246 -0.000052 -0.000001 -0.001263
4 S 1.473130 -1.454765 -1.740191 -0.000051 -0.002047 -0.002231
5 H 1.694835 0.913426 -2.998470 0.000343 0.003247 -0.002344
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.60 |
----------------------------------------
| WALL | 0.00 | 4.60 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -897.31515929 -1.3D-03 0.00581 0.00282 0.05752 0.13341 360.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.90061 -0.00581
2 Stretch 2 3 1.09991 -0.00055
3 Stretch 2 4 1.77467 0.00426
4 Stretch 4 5 1.42394 0.00398
5 Bend 1 2 3 100.13773 0.00030
6 Bend 1 2 4 110.85557 -0.00288
7 Bend 2 4 5 111.05592 0.00075
8 Bend 3 2 4 108.76444 -0.00103
9 Torsion 1 2 4 5 64.25569 -0.00090
10 Torsion 3 2 4 5 -44.91357 0.00070
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 360.1
Time prior to 1st pass: 360.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3146681517 -1.02D+03 1.14D-03 3.67D-03 360.8
d= 0,ls=0.0,diis 2 -897.3153533471 -6.85D-04 6.52D-04 6.58D-04 361.6
d= 0,ls=0.0,diis 3 -897.3152232864 1.30D-04 4.65D-04 1.65D-03 362.4
d= 0,ls=0.0,diis 4 -897.3154501773 -2.27D-04 2.23D-04 8.02D-05 363.1
d= 0,ls=0.0,diis 5 -897.3154620531 -1.19D-05 5.99D-05 9.38D-06 363.9
d= 0,ls=0.0,diis 6 -897.3154633116 -1.26D-06 1.55D-05 5.86D-07 364.6
d= 0,ls=0.0,diis 7 -897.3154634111 -9.96D-08 2.15D-06 1.88D-08 365.3
Total DFT energy = -897.315463411142
One electron energy = -1493.084730762985
Coulomb energy = 531.737942223293
Exchange-Corr. energy = -59.791923578423
Nuclear repulsion energy = 123.823248706973
Numeric. integr. density = 42.000001980317
Total iterative time = 5.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004774D+02
MO Center= -1.6D+00, 1.9D-01, 8.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785601D+01
MO Center= 7.9D-01, -7.8D-01, -9.3D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.724932D+00
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563355 2 C s 37 0.462718 2 C s
Vector 4 Occ=2.000000D+00 E=-8.969120D+00
MO Center= -1.6D+00, 1.9D-01, 8.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610455 1 Cl s 3 0.496133 1 Cl s
2 -0.326370 1 Cl s 1 -0.121770 1 Cl s
5 0.062181 1 Cl s 6 -0.028572 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.489072D+00
MO Center= 7.9D-01, -7.7D-01, -9.3D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592998 4 S s 75 0.515688 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057384 4 S s
Vector 6 Occ=2.000000D+00 E=-6.794252D+00
MO Center= -1.6D+00, 1.9D-01, 8.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.137869 1 Cl px 8 -0.468769 1 Cl py
10 0.306965 1 Cl px 11 -0.126459 1 Cl py
9 -0.053376 1 Cl pz 13 0.050486 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785821D+00
MO Center= -1.6D+00, 1.9D-01, 8.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.193211 1 Cl pz 12 0.321815 1 Cl pz
8 0.259830 1 Cl py 7 0.163013 1 Cl px
11 0.070078 1 Cl py 15 0.052569 1 Cl pz
10 0.043965 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.785560D+00
MO Center= -1.6D+00, 1.9D-01, 8.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.109294 1 Cl py 7 0.442822 1 Cl px
9 -0.302057 1 Cl pz 11 0.299180 1 Cl py
10 0.119431 1 Cl px 12 -0.081466 1 Cl pz
14 0.048855 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512319D+00
MO Center= 7.9D-01, -7.8D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.536902 4 S pz 83 -0.432263 4 S py
81 0.286933 4 S pz 80 -0.230944 4 S py
82 -0.155594 4 S px 79 -0.083157 4 S px
87 0.047696 4 S pz 86 -0.037833 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506499D+00
MO Center= 7.9D-01, -7.8D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.552094 4 S py 84 0.378679 4 S pz
80 0.295108 4 S py 82 -0.226301 4 S px
81 0.202478 4 S pz 79 -0.120980 4 S px
86 0.047914 4 S py 87 0.033399 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501411D+00
MO Center= 7.9D-01, -7.8D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651332 4 S px 79 0.348244 4 S px
84 0.260041 4 S pz 81 0.139043 4 S pz
83 0.088573 4 S py 85 0.055789 4 S px
80 0.047361 4 S py
Vector 12 Occ=2.000000D+00 E=-5.523359D-01
MO Center= -8.0D-01, -6.0D-02, 5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.484942 1 Cl s 6 0.460178 1 Cl s
4 -0.323227 1 Cl s 77 0.230588 4 S s
41 0.212968 2 C s 3 -0.175505 1 Cl s
78 0.142152 4 S s 76 -0.131058 4 S s
2 0.086506 1 Cl s 37 -0.080020 2 C s
Vector 13 Occ=2.000000D+00 E=-4.897088D-01
MO Center= 9.1D-02, -3.5D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.504011 4 S s 5 -0.341170 1 Cl s
6 -0.321631 1 Cl s 78 0.308063 4 S s
76 -0.280989 4 S s 4 0.223053 1 Cl s
75 -0.166725 4 S s 41 0.141762 2 C s
3 0.121146 1 Cl s 45 0.080489 2 C s
Vector 14 Occ=2.000000D+00 E=-3.362736D-01
MO Center= 3.2D-01, -1.9D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.358187 2 C s 77 -0.290079 4 S s
45 0.249531 2 C s 78 -0.219574 4 S s
6 -0.189445 1 Cl s 5 -0.180051 1 Cl s
76 0.157159 4 S s 90 0.157115 4 S pz
64 0.148557 3 H s 37 -0.130208 2 C s
Vector 15 Occ=2.000000D+00 E=-2.089205D-01
MO Center= 5.4D-01, -3.1D-01, -2.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.240680 4 S pz 89 0.226386 4 S py
109 0.178903 5 H s 44 0.148773 2 C pz
43 0.135554 2 C py 87 -0.128090 4 S pz
64 0.127370 3 H s 86 0.120789 4 S py
108 0.118803 5 H s 110 0.108151 5 H s
Vector 16 Occ=2.000000D+00 E=-1.625457D-01
MO Center= -5.9D-01, -9.0D-02, 6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.320176 1 Cl px 42 -0.223676 2 C px
7 -0.205068 1 Cl px 17 -0.197042 1 Cl py
19 0.165814 1 Cl px 13 0.149822 1 Cl px
46 -0.149732 2 C px 38 -0.143123 2 C px
88 -0.134390 4 S px 8 0.124642 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.205483D-01
MO Center= 1.6D-01, -5.5D-01, -3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.300603 4 S py 78 -0.249225 4 S s
18 -0.237451 1 Cl pz 90 0.188066 4 S pz
77 -0.168623 4 S s 86 0.159594 4 S py
44 -0.152779 2 C pz 9 0.147738 1 Cl pz
21 -0.139366 1 Cl pz 92 0.128432 4 S py
Vector 18 Occ=2.000000D+00 E=-8.481106D-02
MO Center= -1.1D+00, -2.1D-03, 5.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.416101 1 Cl py 20 0.271693 1 Cl py
8 -0.257688 1 Cl py 16 0.228776 1 Cl px
14 0.190343 1 Cl py 19 0.151950 1 Cl px
18 -0.148920 1 Cl pz 7 -0.144565 1 Cl px
89 -0.142702 4 S py 78 0.140521 4 S s
Vector 19 Occ=2.000000D+00 E=-6.488962D-02
MO Center= -1.0D+00, -2.3D-03, 5.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.444033 1 Cl pz 21 0.308710 1 Cl pz
9 -0.275763 1 Cl pz 15 0.206052 1 Cl pz
17 0.172547 1 Cl py 90 0.168987 4 S pz
89 0.132977 4 S py 16 0.130999 1 Cl px
20 0.119522 1 Cl py 8 -0.107705 1 Cl py
Vector 20 Occ=2.000000D+00 E=-3.066236D-02
MO Center= 4.8D-01, -5.9D-01, -6.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.498958 4 S px 91 0.311306 4 S px
85 0.240008 4 S px 16 0.176752 1 Cl px
90 0.177626 4 S pz 82 -0.167586 4 S px
49 -0.158837 2 C s 18 -0.128396 1 Cl pz
19 0.117773 1 Cl px 93 0.116607 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.545912D-02
MO Center= 9.5D-02, -5.3D-01, 5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.356819 2 C s 47 -0.289610 2 C py
43 -0.264909 2 C py 51 -0.261523 2 C py
49 -0.255089 2 C s 110 0.238265 5 H s
111 0.236325 5 H s 22 0.224778 1 Cl s
17 0.208198 1 Cl py 41 0.203940 2 C s
Vector 22 Occ=0.000000D+00 E= 1.103034D-01
MO Center= 1.3D+00, 8.9D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.547049 5 H s 94 2.355484 4 S s
66 -1.228931 3 H s 96 0.920382 4 S py
49 0.897451 2 C s 22 -0.458479 1 Cl s
52 0.357144 2 C pz 51 0.264510 2 C py
95 -0.230049 4 S px 93 -0.215554 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.272325D-01
MO Center= 9.9D-01, 5.7D-02, 5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.275562 2 C s 94 -3.395797 4 S s
66 -2.771590 3 H s 111 1.461101 5 H s
22 -1.281366 1 Cl s 51 1.089817 2 C py
97 -0.910358 4 S pz 96 -0.888781 4 S py
23 -0.629589 1 Cl px 52 -0.569720 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.401268D-01
MO Center= -1.1D+00, 6.1D-01, 9.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.206126 3 H s 22 -1.741833 1 Cl s
94 1.675381 4 S s 50 -1.596472 2 C px
23 -1.243642 1 Cl px 111 -1.060481 5 H s
24 0.662830 1 Cl py 49 -0.662806 2 C s
96 0.395914 4 S py 95 0.295963 4 S px
Vector 25 Occ=0.000000D+00 E= 1.560982D-01
MO Center= 1.3D+00, -4.4D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.171620 2 C s 66 2.123462 3 H s
22 2.020063 1 Cl s 97 -1.767957 4 S pz
111 -1.767303 5 H s 95 1.192746 4 S px
51 -1.135439 2 C py 23 0.997596 1 Cl px
50 0.634349 2 C px 92 0.598193 4 S py
Vector 26 Occ=0.000000D+00 E= 1.678223D-01
MO Center= -3.9D-01, -1.1D+00, -8.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.540562 4 S s 52 1.312030 2 C pz
95 -1.302568 4 S px 96 -1.194020 4 S py
66 -1.084965 3 H s 49 -0.886023 2 C s
92 0.756527 4 S py 23 -0.672111 1 Cl px
51 0.608012 2 C py 19 0.434363 1 Cl px
Vector 27 Occ=0.000000D+00 E= 1.794535D-01
MO Center= 1.2D+00, -1.2D+00, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.643868 4 S s 97 3.536649 4 S pz
66 -2.701922 3 H s 49 -2.482665 2 C s
111 1.977751 5 H s 52 1.757424 2 C pz
96 -1.271925 4 S py 51 1.177957 2 C py
50 -0.864015 2 C px 22 -0.646864 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.979200D-01
MO Center= 3.6D-01, -5.0D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -5.141190 4 S s 49 4.809617 2 C s
52 -2.235082 2 C pz 22 -1.884001 1 Cl s
96 -1.875078 4 S py 66 1.440922 3 H s
97 -1.036706 4 S pz 110 0.937319 5 H s
51 0.907593 2 C py 50 -0.556570 2 C px
Vector 29 Occ=0.000000D+00 E= 2.098889D-01
MO Center= -7.6D-01, 1.1D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.622338 2 C s 111 -1.987209 5 H s
22 -1.876047 1 Cl s 23 -1.337978 1 Cl px
95 1.249700 4 S px 50 -1.129381 2 C px
97 -0.911835 4 S pz 25 0.876186 1 Cl pz
52 -0.856220 2 C pz 66 -0.810577 3 H s
Vector 30 Occ=0.000000D+00 E= 2.125156D-01
MO Center= -1.5D+00, 2.6D-02, 7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.467397 2 C s 25 -1.150537 1 Cl pz
24 1.124508 1 Cl py 94 -0.838166 4 S s
95 0.676946 4 S px 111 -0.649180 5 H s
97 -0.636247 4 S pz 20 -0.575656 1 Cl py
21 0.510419 1 Cl pz 23 -0.446812 1 Cl px
Vector 31 Occ=0.000000D+00 E= 2.169231D-01
MO Center= -8.0D-01, 3.0D-02, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.335703 5 H s 49 -1.397808 2 C s
24 1.177899 1 Cl py 66 -1.113257 3 H s
23 1.038349 1 Cl px 22 1.024670 1 Cl s
96 -0.986276 4 S py 97 0.881465 4 S pz
52 0.795306 2 C pz 94 -0.788657 4 S s
Vector 32 Occ=0.000000D+00 E= 2.286712D-01
MO Center= 5.6D-01, -1.8D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.593720 2 C s 94 -8.346045 4 S s
22 -3.749481 1 Cl s 111 3.588371 5 H s
96 -2.719207 4 S py 52 -2.348051 2 C pz
51 2.160857 2 C py 50 -1.430112 2 C px
23 -1.327220 1 Cl px 110 -1.188228 5 H s
Vector 33 Occ=0.000000D+00 E= 2.337577D-01
MO Center= 5.4D-01, -6.4D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.283780 4 S s 52 2.995387 2 C pz
111 -2.081590 5 H s 66 -1.963687 3 H s
50 -1.638363 2 C px 93 1.558371 4 S pz
51 1.490814 2 C py 22 -1.304453 1 Cl s
96 0.986863 4 S py 25 -0.915245 1 Cl pz
Vector 34 Occ=0.000000D+00 E= 2.484995D-01
MO Center= 1.2D-01, -5.3D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -9.582463 4 S s 49 9.453579 2 C s
111 2.639987 5 H s 96 -2.417140 4 S py
50 2.192239 2 C px 97 -2.098188 4 S pz
66 -1.765644 3 H s 51 1.732635 2 C py
23 -1.211885 1 Cl px 110 1.158413 5 H s
Vector 35 Occ=0.000000D+00 E= 2.530339D-01
MO Center= -4.4D-01, -5.4D-01, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.891457 2 C s 94 -4.896938 4 S s
22 -2.710676 1 Cl s 50 -2.637120 2 C px
66 2.169783 3 H s 95 1.739821 4 S px
25 -1.671442 1 Cl pz 97 -1.165826 4 S pz
110 1.108038 5 H s 23 -0.915089 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.770532D-01
MO Center= 4.0D-01, -7.3D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 5.371147 3 H s 94 -5.322395 4 S s
51 -4.505347 2 C py 97 -4.301760 4 S pz
52 -4.138461 2 C pz 111 -2.618162 5 H s
96 1.918593 4 S py 93 1.432804 4 S pz
49 1.204574 2 C s 65 1.130902 3 H s
Vector 37 Occ=0.000000D+00 E= 2.834989D-01
MO Center= 9.7D-01, -2.1D-01, 1.0D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.169316 2 C s 94 -8.607349 4 S s
66 -3.994830 3 H s 22 -3.167405 1 Cl s
52 -2.558472 2 C pz 97 -2.111497 4 S pz
51 1.299775 2 C py 93 -1.201917 4 S pz
45 -1.087408 2 C s 23 -0.934244 1 Cl px
Vector 38 Occ=0.000000D+00 E= 3.135365D-01
MO Center= -7.8D-01, -2.6D-01, 7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.683417 1 Cl s 94 -9.283663 4 S s
50 5.092031 2 C px 23 3.827792 1 Cl px
49 -3.843245 2 C s 52 -2.840004 2 C pz
97 -2.567600 4 S pz 51 -2.293774 2 C py
24 -1.871426 1 Cl py 66 1.365555 3 H s
Vector 39 Occ=0.000000D+00 E= 3.399374D-01
MO Center= 6.7D-01, 1.2D-02, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.325355 2 C s 94 -7.696893 4 S s
22 -5.463647 1 Cl s 65 -4.958950 3 H s
51 2.729318 2 C py 52 -2.529077 2 C pz
97 -2.134942 4 S pz 45 1.610917 2 C s
23 -1.543500 1 Cl px 47 1.358707 2 C py
Vector 40 Occ=0.000000D+00 E= 4.516720D-01
MO Center= 7.8D-01, -1.2D+00, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.325394 2 C s 92 2.434922 4 S py
22 -1.906378 1 Cl s 96 -1.835316 4 S py
93 1.757558 4 S pz 65 -1.264870 3 H s
51 1.159516 2 C py 97 -1.119841 4 S pz
78 0.823928 4 S s 45 -0.742514 2 C s
Vector 41 Occ=0.000000D+00 E= 4.569646D-01
MO Center= 6.8D-01, -9.0D-01, -8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.410598 4 S s 96 2.290916 4 S py
93 2.181069 4 S pz 92 -1.816611 4 S py
49 -1.797828 2 C s 111 -1.459932 5 H s
52 1.441154 2 C pz 97 -0.907955 4 S pz
110 -0.645996 5 H s 90 -0.530958 4 S pz
Vector 42 Occ=0.000000D+00 E= 4.662292D-01
MO Center= 8.2D-01, -8.0D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.635382 4 S px 95 -1.827696 4 S px
94 -1.349532 4 S s 88 -0.912305 4 S px
66 0.894469 3 H s 97 -0.766238 4 S pz
50 0.643688 2 C px 22 0.599143 1 Cl s
19 0.540617 1 Cl px 93 0.536159 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.965525D-01
MO Center= -3.3D-02, -2.1D-01, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.884590 5 H s 66 1.078202 3 H s
19 0.979358 1 Cl px 92 -0.838681 4 S py
23 -0.816420 1 Cl px 94 -0.759996 4 S s
91 -0.617833 4 S px 50 -0.562252 2 C px
95 0.545893 4 S px 22 -0.538197 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.054626D-01
MO Center= 6.3D-01, -3.8D-01, -5.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.860227 1 Cl s 49 -2.005655 2 C s
110 1.944155 5 H s 94 -1.764338 4 S s
50 1.476645 2 C px 92 -0.726465 4 S py
23 0.666544 1 Cl px 97 -0.647881 4 S pz
93 0.466747 4 S pz 51 -0.436308 2 C py
Vector 45 Occ=0.000000D+00 E= 5.272789D-01
MO Center= 9.9D-02, -3.4D-02, -2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.958184 2 C s 22 -4.089814 1 Cl s
94 -3.444614 4 S s 65 -2.875117 3 H s
51 2.418843 2 C py 66 -2.396612 3 H s
110 -2.191556 5 H s 23 -1.769556 1 Cl px
93 -1.649237 4 S pz 111 1.422676 5 H s
Vector 46 Occ=0.000000D+00 E= 5.416345D-01
MO Center= 1.7D-01, -4.9D-01, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.322492 2 C s 110 2.053471 5 H s
94 -2.013468 4 S s 92 -1.262778 4 S py
19 -1.069498 1 Cl px 93 1.063994 4 S pz
97 -0.975386 4 S pz 51 0.929099 2 C py
22 -0.855255 1 Cl s 65 -0.717445 3 H s
Vector 47 Occ=0.000000D+00 E= 5.648354D-01
MO Center= -7.0D-01, 2.0D-01, 4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.768122 2 C s 94 -3.046355 4 S s
22 -2.352965 1 Cl s 51 2.157155 2 C py
66 -1.916995 3 H s 65 -1.863704 3 H s
111 1.780086 5 H s 93 -1.728566 4 S pz
110 -1.452810 5 H s 96 -1.284008 4 S py
Vector 48 Occ=0.000000D+00 E= 5.712240D-01
MO Center= -1.1D+00, -1.5D-01, 5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.202691 2 C s 19 1.749281 1 Cl px
45 -1.487911 2 C s 94 -1.463262 4 S s
23 -1.178344 1 Cl px 51 1.013920 2 C py
110 0.861827 5 H s 65 -0.820813 3 H s
93 0.770483 4 S pz 97 -0.770267 4 S pz
Vector 49 Occ=0.000000D+00 E= 5.928491D-01
MO Center= -1.1D+00, 3.4D-02, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.665362 2 C s 94 -1.850076 4 S s
52 -1.562265 2 C pz 48 1.516115 2 C pz
21 -1.274880 1 Cl pz 25 1.230465 1 Cl pz
78 1.058440 4 S s 97 -0.980311 4 S pz
19 -0.847096 1 Cl px 93 0.793663 4 S pz
Vector 50 Occ=0.000000D+00 E= 6.123774D-01
MO Center= -1.3D+00, 2.5D-01, 7.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.018174 1 Cl py 49 1.375640 2 C s
24 -1.196493 1 Cl py 17 -0.887728 1 Cl py
22 -0.714005 1 Cl s 23 -0.580539 1 Cl px
46 -0.534809 2 C px 110 0.527395 5 H s
78 -0.453443 4 S s 51 0.449056 2 C py
Vector 51 Occ=0.000000D+00 E= 6.193693D-01
MO Center= -1.0D+00, 1.3D-01, 6.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.616998 4 S s 65 -0.935426 3 H s
45 0.891459 2 C s 52 0.780750 2 C pz
49 -0.759898 2 C s 21 -0.681513 1 Cl pz
78 -0.679692 4 S s 20 0.658955 1 Cl py
51 0.634347 2 C py 66 -0.615768 3 H s
Vector 52 Occ=0.000000D+00 E= 6.240715D-01
MO Center= -1.1D+00, -7.7D-03, 6.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.647059 5 H s 21 1.503936 1 Cl pz
110 1.441406 5 H s 66 1.398807 3 H s
93 1.220603 4 S pz 97 -1.112204 4 S pz
25 -0.995059 1 Cl pz 92 -0.732799 4 S py
96 0.718768 4 S py 18 -0.699498 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.523061D-01
MO Center= -5.9D-01, -1.9D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.075268 4 S s 22 -2.259278 1 Cl s
49 1.787753 2 C s 46 -1.348869 2 C px
111 -1.314859 5 H s 19 -1.243550 1 Cl px
93 0.940699 4 S pz 65 -0.924984 3 H s
66 -0.821284 3 H s 51 0.755786 2 C py
Vector 54 Occ=0.000000D+00 E= 6.840837D-01
MO Center= 2.4D-01, -2.1D-01, 8.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.294296 2 C s 65 -2.886837 3 H s
94 -2.524065 4 S s 45 1.974598 2 C s
51 1.780592 2 C py 22 -1.698489 1 Cl s
66 -1.701123 3 H s 48 -1.335456 2 C pz
93 -1.210982 4 S pz 78 -1.184868 4 S s
Vector 55 Occ=0.000000D+00 E= 7.178629D-01
MO Center= 4.1D-01, -1.7D-01, 2.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.383234 4 S s 49 4.009192 2 C s
65 -2.397939 3 H s 78 2.052981 4 S s
47 1.597105 2 C py 48 1.422188 2 C pz
52 -1.390289 2 C pz 66 1.356693 3 H s
45 1.297197 2 C s 97 -1.260139 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.352552D-01
MO Center= 6.4D-01, -6.8D-02, 7.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.559066 2 C s 65 -4.163935 3 H s
45 2.235906 2 C s 46 2.007138 2 C px
94 -1.615358 4 S s 22 -1.486410 1 Cl s
48 1.460468 2 C pz 47 1.444541 2 C py
52 -1.312389 2 C pz 66 1.088016 3 H s
Vector 57 Occ=0.000000D+00 E= 7.753740D-01
MO Center= -5.3D-01, -1.7D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.775115 4 S s 48 1.488700 2 C pz
46 -1.436493 2 C px 22 -1.288483 1 Cl s
93 1.008795 4 S pz 19 -0.873525 1 Cl px
21 -0.867999 1 Cl pz 47 0.693231 2 C py
66 0.675309 3 H s 25 0.602168 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.215648D-01
MO Center= 4.0D-01, -1.1D+00, 5.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.509930 2 C s 22 -2.405344 1 Cl s
78 -2.080787 4 S s 47 1.689836 2 C py
94 -1.616814 4 S s 97 -1.590893 4 S pz
111 -1.282840 5 H s 92 -1.233745 4 S py
96 1.234715 4 S py 48 -0.966628 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.357079D-01
MO Center= -6.3D-01, -1.2D-01, 7.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.428524 1 Cl s 50 1.886165 2 C px
94 -1.775728 4 S s 49 -1.363583 2 C s
45 -1.346035 2 C s 78 1.223664 4 S s
46 -1.151648 2 C px 6 -0.918522 1 Cl s
97 -0.813255 4 S pz 48 0.700485 2 C pz
Vector 60 Occ=0.000000D+00 E= 8.660591D-01
MO Center= 3.7D-01, -3.7D-01, -8.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.575664 4 S s 94 -2.473764 4 S s
47 2.080714 2 C py 66 1.792156 3 H s
64 -1.620367 3 H s 48 1.447473 2 C pz
77 -1.216460 4 S s 51 -1.162385 2 C py
45 0.980646 2 C s 109 -0.956080 5 H s
Vector 61 Occ=0.000000D+00 E= 8.992435D-01
MO Center= 6.0D-01, 5.2D-02, -2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.872865 3 H s 94 -0.824266 4 S s
117 0.661634 5 H pz 47 -0.654838 2 C py
45 -0.617937 2 C s 93 -0.614280 4 S pz
92 0.512875 4 S py 109 -0.502432 5 H s
49 -0.479693 2 C s 96 -0.417776 4 S py
Vector 62 Occ=0.000000D+00 E= 9.268693D-01
MO Center= 5.4D-01, 1.5D-03, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.847119 4 S s 45 1.535558 2 C s
78 -1.539040 4 S s 49 -1.524757 2 C s
46 1.089755 2 C px 115 0.774976 5 H px
96 0.728109 4 S py 52 0.719266 2 C pz
22 -0.686672 1 Cl s 97 0.660022 4 S pz
Vector 63 Occ=0.000000D+00 E= 9.546990D-01
MO Center= 7.0D-01, -6.3D-01, -6.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.178567 2 C s 78 -2.916933 4 S s
94 -1.825726 4 S s 77 1.474954 4 S s
52 -1.221755 2 C pz 111 -0.861920 5 H s
65 -0.846432 3 H s 110 0.826474 5 H s
66 -0.741217 3 H s 41 0.667611 2 C s
Vector 64 Occ=0.000000D+00 E= 9.794331D-01
MO Center= 3.8D-01, -2.9D-02, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.478417 2 C s 45 -1.705566 2 C s
78 1.665059 4 S s 94 -1.439384 4 S s
64 0.954118 3 H s 115 0.828388 5 H px
77 -0.760433 4 S s 46 -0.752844 2 C px
66 -0.698564 3 H s 51 0.694050 2 C py
Vector 65 Occ=0.000000D+00 E= 1.054161D+00
MO Center= 5.5D-01, -3.8D-01, -3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.826162 2 C s 45 -4.152660 2 C s
94 -2.982404 4 S s 78 2.317787 4 S s
22 -1.875988 1 Cl s 64 1.715074 3 H s
51 1.299977 2 C py 66 -1.241026 3 H s
92 1.237785 4 S py 96 -1.101600 4 S py
Vector 66 Occ=0.000000D+00 E= 1.073973D+00
MO Center= -7.6D-02, -3.5D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -4.037683 2 C s 22 3.692920 1 Cl s
94 -3.425488 4 S s 78 2.742564 4 S s
97 -1.411075 4 S pz 48 1.386174 2 C pz
50 1.345476 2 C px 41 1.179582 2 C s
64 1.184701 3 H s 6 -1.138691 1 Cl s
Vector 67 Occ=0.000000D+00 E= 1.193614D+00
MO Center= 1.2D-03, -2.7D-01, 5.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.269000 1 Cl s 22 -1.214549 1 Cl s
48 1.100048 2 C pz 5 -0.857208 1 Cl s
46 0.704761 2 C px 59 0.654458 2 C d -1
50 -0.621513 2 C px 47 -0.611479 2 C py
61 0.579885 2 C d 1 78 0.554375 4 S s
Vector 68 Occ=0.000000D+00 E= 1.231969D+00
MO Center= -2.0D-01, -2.1D-01, 6.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.000900 2 C s 22 -2.657278 1 Cl s
64 2.141451 3 H s 45 -1.801938 2 C s
6 1.688855 1 Cl s 5 -1.551907 1 Cl s
23 -1.167064 1 Cl px 58 -0.977890 2 C d -2
51 0.862432 2 C py 46 -0.832189 2 C px
Vector 69 Occ=0.000000D+00 E= 1.298814D+00
MO Center= 3.6D-01, -2.1D-01, 6.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.527420 2 C s 45 2.040034 2 C s
22 -1.482283 1 Cl s 78 -1.411146 4 S s
65 -1.179229 3 H s 47 1.142515 2 C py
61 1.036943 2 C d 1 62 -0.941272 2 C d 2
48 -0.881887 2 C pz 72 0.881764 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.341766D+00
MO Center= 2.9D-01, -5.9D-02, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.562039 2 C s 78 -2.139080 4 S s
6 -1.648800 1 Cl s 65 -1.399410 3 H s
49 1.303414 2 C s 72 1.112825 3 H pz
89 -1.099687 4 S py 116 -0.993552 5 H py
48 -0.983074 2 C pz 5 0.918540 1 Cl s
Vector 71 Occ=0.000000D+00 E= 1.385665D+00
MO Center= 1.3D-01, -4.3D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.238480 2 C s 78 -3.537556 4 S s
48 -2.441209 2 C pz 90 -1.825488 4 S pz
6 -1.521170 1 Cl s 60 1.506156 2 C d 0
93 -1.242729 4 S pz 65 -0.990476 3 H s
66 -0.866607 3 H s 41 -0.857310 2 C s
Vector 72 Occ=0.000000D+00 E= 1.428042D+00
MO Center= 6.8D-01, 1.6D-01, -9.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.686251 2 C s 110 -2.401050 5 H s
116 2.094516 5 H py 78 1.971867 4 S s
109 -1.708873 5 H s 89 1.568974 4 S py
45 1.546881 2 C s 94 -1.339497 4 S s
6 -1.133516 1 Cl s 90 -1.136916 4 S pz
Vector 73 Occ=0.000000D+00 E= 1.466906D+00
MO Center= -1.9D-01, -2.8D-01, 7.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.702495 1 Cl s 46 3.034008 2 C px
48 -2.572008 2 C pz 78 -2.303245 4 S s
94 2.010131 4 S s 47 -1.761545 2 C py
22 -1.660643 1 Cl s 19 1.629599 1 Cl px
60 1.502027 2 C d 0 5 -1.441710 1 Cl s
Vector 74 Occ=0.000000D+00 E= 1.617438D+00
MO Center= 6.7D-01, 6.1D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.530058 2 C s 64 -4.348025 3 H s
65 -3.787900 3 H s 45 3.313547 2 C s
47 2.331398 2 C py 94 -2.328071 4 S s
71 2.149612 3 H py 22 -1.863765 1 Cl s
46 1.862989 2 C px 48 1.828665 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.838263D+00
MO Center= 7.7D-01, -7.7D-01, -8.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.028524 4 S px 85 -1.696074 4 S px
91 -1.236084 4 S px 49 0.701073 2 C s
90 0.664665 4 S pz 66 -0.656390 3 H s
95 0.634283 4 S px 87 -0.593070 4 S pz
46 -0.518352 2 C px 93 -0.509889 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.897839D+00
MO Center= 7.7D-01, -9.2D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.974370 4 S py 78 1.978666 4 S s
86 -1.860220 4 S py 109 -1.213841 5 H s
92 -1.135128 4 S py 48 0.988599 2 C pz
94 -0.918292 4 S s 45 -0.863881 2 C s
116 0.612515 5 H py 96 0.498105 4 S py
Vector 77 Occ=0.000000D+00 E= 2.046298D+00
MO Center= 7.5D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.364312 4 S pz 94 -2.662267 4 S s
45 -2.239134 2 C s 78 1.885419 4 S s
48 1.722906 2 C pz 87 -1.727525 4 S pz
49 1.514782 2 C s 52 -1.099991 2 C pz
88 -1.088975 4 S px 109 0.762699 5 H s
Vector 78 Occ=0.000000D+00 E= 2.308283D+00
MO Center= 5.4D-01, -6.7D-01, -7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.992168 4 S d -2 103 -0.738211 4 S d -2
64 -0.631761 3 H s 49 -0.438308 2 C s
15 -0.392796 1 Cl pz 18 0.379384 1 Cl pz
94 0.351815 4 S s 99 0.319098 4 S d -1
66 0.316766 3 H s 45 0.305018 2 C s
Vector 79 Occ=0.000000D+00 E= 2.333323D+00
MO Center= 2.8D-01, -6.0D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.492627 4 S s 102 0.891824 4 S d 2
109 -0.891964 5 H s 107 -0.880407 4 S d 2
17 -0.813271 1 Cl py 14 0.785066 1 Cl py
89 0.706312 4 S py 45 -0.671725 2 C s
20 0.485682 1 Cl py 48 0.484408 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.350289D+00
MO Center= 2.7D-01, -5.8D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.879388 4 S d 1 18 -0.833586 1 Cl pz
15 0.802534 1 Cl pz 106 -0.770133 4 S d 1
78 -0.522529 4 S s 21 0.519021 1 Cl pz
100 -0.363841 4 S d 0 9 -0.320640 1 Cl pz
25 -0.320196 1 Cl pz 16 0.311421 1 Cl px
Vector 81 Occ=0.000000D+00 E= 2.409873D+00
MO Center= -9.7D-01, -9.5D-02, 3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.714545 1 Cl py 14 1.564576 1 Cl py
20 1.005054 1 Cl py 18 0.697177 1 Cl pz
78 -0.674629 4 S s 15 -0.638629 1 Cl pz
8 -0.611921 1 Cl py 24 -0.523264 1 Cl py
109 0.448285 5 H s 21 -0.423153 1 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.424351D+00
MO Center= -1.3D-01, -3.2D-01, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.901920 1 Cl pz 94 -0.842663 4 S s
15 0.823378 1 Cl pz 104 -0.749255 4 S d -1
45 0.690327 2 C s 17 -0.670531 1 Cl py
49 0.663553 2 C s 99 0.658007 4 S d -1
14 0.613606 1 Cl py 109 -0.579721 5 H s
Vector 83 Occ=0.000000D+00 E= 2.430108D+00
MO Center= -6.4D-01, -1.5D-01, 8.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.262807 1 Cl pz 15 -1.137117 1 Cl pz
16 1.050623 1 Cl px 13 -0.892949 1 Cl px
109 -0.824179 5 H s 104 -0.772836 4 S d -1
21 -0.745855 1 Cl pz 99 0.584927 4 S d -1
19 -0.464315 1 Cl px 9 0.441946 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.489141D+00
MO Center= -1.2D+00, 5.1D-02, 5.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.326881 1 Cl px 13 -1.072228 1 Cl px
46 1.007078 2 C px 28 -0.727206 1 Cl d 0
64 -0.711050 3 H s 45 0.560673 2 C s
6 0.554099 1 Cl s 50 -0.542219 2 C px
19 -0.527966 1 Cl px 33 0.437089 1 Cl d 0
Vector 85 Occ=0.000000D+00 E= 2.495506D+00
MO Center= -1.4D+00, 1.2D-01, 7.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.985349 2 C s 27 -0.970116 1 Cl d -1
94 -0.839994 4 S s 22 -0.764916 1 Cl s
65 -0.652120 3 H s 32 0.635544 1 Cl d -1
16 0.423408 1 Cl px 51 0.421432 2 C py
29 0.365069 1 Cl d 1 13 -0.328272 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.513102D+00
MO Center= -5.1D-01, -2.1D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.993240 4 S pz 94 -0.970876 4 S s
105 0.931905 4 S d 0 46 -0.924632 2 C px
45 -0.870651 2 C s 16 -0.779550 1 Cl px
100 -0.665386 4 S d 0 18 0.646527 1 Cl pz
22 0.628093 1 Cl s 13 0.601324 1 Cl px
Vector 87 Occ=0.000000D+00 E= 2.584919D+00
MO Center= -2.7D-01, -2.0D-01, -3.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.898681 5 H s 90 1.668945 4 S pz
94 1.219885 4 S s 45 -0.986334 2 C s
105 0.899743 4 S d 0 89 -0.888964 4 S py
64 -0.846850 3 H s 48 0.811138 2 C pz
22 -0.730487 1 Cl s 107 0.715736 4 S d 2
Vector 88 Occ=0.000000D+00 E= 2.605606D+00
MO Center= -1.4D+00, 1.2D-01, 7.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.699920 2 C s 94 -0.859786 4 S s
26 0.793802 1 Cl d -2 47 0.718224 2 C py
30 0.709606 1 Cl d 2 31 -0.640170 1 Cl d -2
35 -0.579331 1 Cl d 2 22 -0.495790 1 Cl s
65 -0.451945 3 H s 78 -0.417248 4 S s
Vector 89 Occ=0.000000D+00 E= 2.621917D+00
MO Center= -1.2D+00, 3.4D-02, 6.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.248970 2 C pz 49 -1.080463 2 C s
78 1.068815 4 S s 29 -0.921681 1 Cl d 1
90 0.808427 4 S pz 34 0.771995 1 Cl d 1
66 0.714182 3 H s 45 -0.640433 2 C s
93 0.548775 4 S pz 22 0.545241 1 Cl s
Vector 90 Occ=0.000000D+00 E= 2.709435D+00
MO Center= -7.1D-01, -6.7D-02, 7.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.743406 2 C s 45 1.452258 2 C s
46 -1.197911 2 C px 6 -1.131841 1 Cl s
22 -0.879476 1 Cl s 64 0.877042 3 H s
109 -0.876617 5 H s 90 -0.821184 4 S pz
19 -0.785528 1 Cl px 65 -0.633561 3 H s
Vector 91 Occ=0.000000D+00 E= 2.745110D+00
MO Center= 6.7D-01, 8.1D-02, -8.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.653048 5 H s 78 -2.432775 4 S s
45 2.395528 2 C s 94 1.560839 4 S s
108 -1.352598 5 H s 64 -1.240918 3 H s
110 -1.180162 5 H s 48 -0.979398 2 C pz
89 -0.920615 4 S py 47 0.767274 2 C py
Vector 92 Occ=0.000000D+00 E= 2.864375D+00
MO Center= 5.9D-01, 1.1D-01, 5.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.917428 3 H s 45 -3.200309 2 C s
49 2.358304 2 C s 109 1.618433 5 H s
47 -1.599871 2 C py 63 -1.370140 3 H s
66 -1.100784 3 H s 51 1.057820 2 C py
71 -0.922152 3 H py 90 0.862451 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.062420D+00
MO Center= 2.2D-01, -4.5D-01, 6.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.969031 2 C s 49 -2.614373 2 C s
64 -2.323882 3 H s 78 -2.255594 4 S s
90 -1.903569 4 S pz 94 1.831886 4 S s
43 1.449665 2 C py 6 -1.079336 1 Cl s
44 -1.070841 2 C pz 16 -0.828442 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.255833D+00
MO Center= -4.5D-02, -3.4D-01, 7.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.521377 1 Cl s 42 1.432106 2 C px
16 1.356547 1 Cl px 38 -0.927678 2 C px
46 0.914556 2 C px 64 -0.862577 3 H s
13 -0.839453 1 Cl px 78 -0.807776 4 S s
90 -0.809491 4 S pz 44 -0.584661 2 C pz
Vector 95 Occ=0.000000D+00 E= 3.311764D+00
MO Center= 3.4D-01, -3.9D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.550979 3 H s 45 -1.191883 2 C s
44 -0.849583 2 C pz 49 0.827007 2 C s
43 -0.802309 2 C py 58 -0.685544 2 C d -2
59 -0.686592 2 C d -1 61 0.590367 2 C d 1
47 -0.566476 2 C py 54 0.528236 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.434419D+00
MO Center= 2.9D-01, -3.9D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.214988 3 H s 43 -1.663714 2 C py
44 -1.627139 2 C pz 42 -1.246073 2 C px
45 -1.251835 2 C s 71 -1.219453 3 H py
65 0.998030 3 H s 90 -0.859452 4 S pz
40 0.807728 2 C pz 70 -0.784242 3 H px
Vector 97 Occ=0.000000D+00 E= 3.498488D+00
MO Center= 2.8D-01, -4.8D-01, 7.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.548741 2 C s 64 1.904348 3 H s
58 -0.852763 2 C d -2 45 -0.732671 2 C s
48 -0.714140 2 C pz 22 -0.695329 1 Cl s
66 -0.693138 3 H s 94 -0.688084 4 S s
46 -0.647546 2 C px 53 0.620593 2 C d -2
Vector 98 Occ=0.000000D+00 E= 3.533126D+00
MO Center= 1.5D-01, -4.6D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.060542 3 H s 49 0.903880 2 C s
57 -0.867530 2 C d 2 90 -0.741746 4 S pz
62 0.688065 2 C d 2 44 -0.635361 2 C pz
16 0.598385 1 Cl px 48 -0.559653 2 C pz
43 -0.539609 2 C py 6 0.527977 1 Cl s
Vector 99 Occ=0.000000D+00 E= 3.573528D+00
MO Center= 2.3D-01, -5.2D-01, 7.4D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.256965 3 H s 56 0.942792 2 C d 1
45 -0.693910 2 C s 61 -0.622753 2 C d 1
46 -0.583961 2 C px 59 -0.580602 2 C d -1
48 -0.552778 2 C pz 54 0.553710 2 C d -1
43 -0.491119 2 C py 49 -0.445071 2 C s
Vector 100 Occ=0.000000D+00 E= 3.703405D+00
MO Center= 2.8D-01, -5.0D-01, 6.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.574489 4 S s 6 -1.218676 1 Cl s
48 1.221245 2 C pz 60 -1.156674 2 C d 0
46 -1.082213 2 C px 55 0.959574 2 C d 0
94 -0.862779 4 S s 47 0.767633 2 C py
64 -0.685464 3 H s 16 -0.662419 1 Cl px
Vector 101 Occ=0.000000D+00 E= 3.861287D+00
MO Center= 8.9D-01, 4.8D-01, -1.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.178388 5 H px 115 -0.766714 5 H px
22 -0.417197 1 Cl s 114 0.391232 5 H pz
49 0.272510 2 C s 91 0.260295 4 S px
117 -0.254165 5 H pz 50 -0.183673 2 C px
46 -0.142694 2 C px 45 -0.134166 2 C s
Vector 102 Occ=0.000000D+00 E= 3.919385D+00
MO Center= 8.6D-01, 4.3D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.147400 2 C s 114 0.839168 5 H pz
113 0.774676 5 H py 22 -0.744077 1 Cl s
78 -0.676546 4 S s 116 -0.638918 5 H py
45 0.496277 2 C s 117 -0.494184 5 H pz
65 -0.487687 3 H s 51 0.409497 2 C py
Vector 103 Occ=0.000000D+00 E= 4.030580D+00
MO Center= 8.6D-01, 4.4D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.624297 4 S s 116 1.048395 5 H py
113 -0.987565 5 H py 110 -0.928221 5 H s
117 -0.618471 5 H pz 114 0.612154 5 H pz
89 0.600467 4 S py 48 0.517322 2 C pz
69 0.468316 3 H pz 45 -0.429692 2 C s
Vector 104 Occ=0.000000D+00 E= 4.104858D+00
MO Center= 7.2D-01, 1.6D-01, 1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.360696 2 C s 67 -0.962999 3 H px
70 0.946109 3 H px 94 -0.796186 4 S s
68 0.656682 3 H py 47 0.607153 2 C py
46 -0.489193 2 C px 71 -0.447306 3 H py
65 -0.431601 3 H s 62 -0.420227 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.148545D+00
MO Center= 7.5D-01, 2.2D-01, 5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.855397 2 C s 22 -1.379879 1 Cl s
72 0.998738 3 H pz 69 -0.942760 3 H pz
65 -0.787423 3 H s 110 -0.669368 5 H s
94 -0.582890 4 S s 114 0.549731 5 H pz
117 -0.547458 5 H pz 51 0.518214 2 C py
Vector 106 Occ=0.000000D+00 E= 4.840082D+00
MO Center= 6.2D-01, 1.2D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.400680 2 C s 65 -1.604240 3 H s
45 1.100260 2 C s 94 -1.007695 4 S s
68 -0.928163 3 H py 22 -0.790174 1 Cl s
67 -0.632573 3 H px 69 -0.570616 3 H pz
47 0.547157 2 C py 71 0.542573 3 H py
Vector 107 Occ=0.000000D+00 E= 7.941785D+00
MO Center= 7.8D-01, -7.5D-01, -9.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.002627 4 S s 75 -2.550335 4 S s
77 -1.846173 4 S s 78 0.838304 4 S s
49 -0.692076 2 C s 111 0.486762 5 H s
94 -0.481588 4 S s 74 0.453153 4 S s
96 -0.340973 4 S py 64 0.337724 3 H s
Vector 108 Occ=0.000000D+00 E= 9.782473D+00
MO Center= -1.6D+00, 1.9D-01, 8.1D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180458 1 Cl s 3 -2.671605 1 Cl s
5 -2.047333 1 Cl s 6 1.720572 1 Cl s
22 -1.386705 1 Cl s 94 0.813589 4 S s
45 -0.677617 2 C s 23 -0.576370 1 Cl px
50 -0.576539 2 C px 2 0.480565 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728321D+01
MO Center= 7.9D-01, -7.8D-01, -9.3D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.297649 4 S px 79 -1.139400 4 S px
85 -0.907482 4 S px 88 0.586787 4 S px
84 0.463990 4 S pz 81 -0.407396 4 S pz
91 -0.329611 4 S px 87 -0.324842 4 S pz
49 0.247656 2 C s 90 0.209532 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734607D+01
MO Center= 7.9D-01, -7.8D-01, -9.3D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385253 4 S py 80 -1.210249 4 S py
86 -1.007962 4 S py 89 0.820727 4 S py
78 0.376806 4 S s 92 -0.309750 4 S py
109 -0.273494 5 H s 45 -0.267342 2 C s
96 0.169659 4 S py 49 -0.152224 2 C s
Vector 111 Occ=0.000000D+00 E= 1.753343D+01
MO Center= 7.9D-01, -7.8D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.329579 4 S pz 90 1.173275 4 S pz
81 -1.144716 4 S pz 87 -1.073031 4 S pz
45 -1.011879 2 C s 94 -0.812608 4 S s
78 0.740560 4 S s 49 0.550422 2 C s
48 0.534145 2 C pz 82 -0.472186 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356857D+01
MO Center= 2.6D-01, -5.4D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205190 2 C s 36 2.030498 2 C s
41 0.667180 2 C s 49 0.629855 2 C s
64 -0.607792 3 H s 94 -0.437134 4 S s
48 0.238733 2 C pz 43 0.223278 2 C py
46 0.223744 2 C px 71 0.214910 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586146D+01
MO Center= -1.6D+00, 1.9D-01, 8.0D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.067718 1 Cl py 8 3.038336 1 Cl py
14 -2.159674 1 Cl py 12 -1.300532 1 Cl pz
9 -1.288047 1 Cl pz 17 1.129775 1 Cl py
15 0.915283 1 Cl pz 10 0.866890 1 Cl px
7 0.858552 1 Cl px 13 -0.610292 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592434D+01
MO Center= -1.6D+00, 1.8D-01, 8.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.168104 1 Cl pz 9 3.139551 1 Cl pz
15 -2.240566 1 Cl pz 18 1.190193 1 Cl pz
11 1.128198 1 Cl py 8 1.118012 1 Cl py
14 -0.797727 1 Cl py 10 0.761307 1 Cl px
7 0.754537 1 Cl px 21 -0.575749 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.667515D+01
MO Center= -1.5D+00, 1.8D-01, 8.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.308485 1 Cl px 10 3.314958 1 Cl px
13 -2.490732 1 Cl px 16 1.592637 1 Cl px
8 -1.105434 1 Cl py 11 -1.107550 1 Cl py
14 0.832686 1 Cl py 6 0.775620 1 Cl s
45 -0.613828 2 C s 46 0.541381 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884492D+02
MO Center= 7.9D-01, -7.8D-01, -9.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880501 4 S s 73 -1.538458 4 S s
75 -1.363820 4 S s 76 0.907014 4 S s
77 -0.400869 4 S s 78 0.196139 4 S s
49 -0.160209 2 C s 94 -0.115177 4 S s
111 0.106496 5 H s 22 0.079326 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150794D+02
MO Center= -1.6D+00, 1.9D-01, 8.0D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918318 1 Cl s 1 -1.542227 1 Cl s
3 -1.454798 1 Cl s 4 0.992474 1 Cl s
5 -0.462814 1 Cl s 6 0.381358 1 Cl s
22 -0.316788 1 Cl s 94 0.184527 4 S s
45 -0.146128 2 C s 50 -0.132857 2 C px
center of mass
--------------
x = -0.56949370 y = -0.56301491 z = 0.15939482
moments of inertia (a.u.)
------------------
275.425147923657 135.346682640250 225.813569801307
135.346682640250 567.552864888972 -89.703575033749
225.813569801307 -89.703575033749 414.742251936255
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.538675 10.279915 10.279915 -20.021155
1 0 1 0 1.105460 11.692963 11.692963 -22.280465
1 0 0 1 -0.453197 -2.907138 -2.907138 5.361080
2 2 0 0 -33.969852 -111.113561 -111.113561 188.257270
2 1 1 0 2.248666 27.669177 27.669177 -53.089687
2 1 0 1 2.858435 59.024822 59.024822 -115.191208
2 0 2 0 -31.433547 -37.709145 -37.709145 43.984742
2 0 1 1 0.651342 -19.809414 -19.809414 40.270170
2 0 0 2 -32.652329 -73.283265 -73.283265 113.914201
Line search:
step= 1.00 grad=-1.0D-03 hess= 7.2D-04 energy= -897.315463 mode=downhill
new step= 0.71 predicted energy= -897.315522
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.54414410 0.18357547 0.80328843
2 C 6.0000 0.24501445 -0.54871833 0.73597158
3 H 1.0000 0.80305290 0.27271423 1.20837856
4 S 16.0000 0.78518591 -0.77435823 -0.92665740
5 H 1.0000 0.89150157 0.47671101 -1.56815360
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 124.1037632956
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-19.8852728339 -22.3211285423 5.4526894684
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 365.6
Time prior to 1st pass: 365.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3154538568 -1.02D+03 3.25D-04 2.98D-04 366.3
d= 0,ls=0.0,diis 2 -897.3155090142 -5.52D-05 1.87D-04 5.59D-05 367.1
d= 0,ls=0.0,diis 3 -897.3154989695 1.00D-05 1.36D-04 1.33D-04 367.9
d= 0,ls=0.0,diis 4 -897.3155171081 -1.81D-05 6.48D-05 7.01D-06 368.6
d= 0,ls=0.0,diis 5 -897.3155181567 -1.05D-06 1.69D-05 7.60D-07 369.4
d= 0,ls=0.0,diis 6 -897.3155182582 -1.02D-07 4.38D-06 4.74D-08 370.1
Total DFT energy = -897.315518258213
One electron energy = -1493.642602086638
Coulomb energy = 532.015496061193
Exchange-Corr. energy = -59.792175528387
Nuclear repulsion energy = 124.103763295619
Numeric. integr. density = 42.000003346560
Total iterative time = 4.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004784D+02
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653733 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785516D+01
MO Center= 7.9D-01, -7.7D-01, -9.3D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.724961D+00
MO Center= 2.4D-01, -5.5D-01, 7.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563354 2 C s 37 0.462719 2 C s
Vector 4 Occ=2.000000D+00 E=-8.970243D+00
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610447 1 Cl s 3 0.496132 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062213 1 Cl s 6 -0.028705 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.488127D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593021 4 S s 75 0.515686 4 S s
74 -0.319539 4 S s 73 -0.119591 4 S s
77 0.057338 4 S s
Vector 6 Occ=2.000000D+00 E=-6.795412D+00
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.136493 1 Cl px 8 -0.472648 1 Cl py
10 0.306594 1 Cl px 11 -0.127506 1 Cl py
13 0.050429 1 Cl px 9 -0.048077 1 Cl pz
Vector 7 Occ=2.000000D+00 E=-6.786912D+00
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195814 1 Cl pz 12 0.322517 1 Cl pz
8 0.252330 1 Cl py 7 0.155526 1 Cl px
11 0.068055 1 Cl py 15 0.052688 1 Cl pz
10 0.041946 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.786647D+00
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.109375 1 Cl py 7 0.448992 1 Cl px
11 0.299201 1 Cl py 9 -0.292490 1 Cl pz
10 0.121095 1 Cl px 12 -0.078885 1 Cl pz
14 0.048863 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.511415D+00
MO Center= 7.9D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.536545 4 S pz 83 -0.432794 4 S py
81 0.286743 4 S pz 80 -0.231228 4 S py
82 -0.155366 4 S px 79 -0.083036 4 S px
87 0.047659 4 S pz 86 -0.037873 4 S py
Vector 10 Occ=2.000000D+00 E=-5.505569D+00
MO Center= 7.9D-01, -7.8D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.552063 4 S py 84 0.380324 4 S pz
80 0.295091 4 S py 82 -0.223615 4 S px
81 0.203357 4 S pz 79 -0.119545 4 S px
86 0.047894 4 S py 87 0.033531 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.500438D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.652315 4 S px 79 0.348772 4 S px
84 0.258382 4 S pz 81 0.138157 4 S pz
83 0.086180 4 S py 85 0.055864 4 S px
80 0.046081 4 S py
Vector 12 Occ=2.000000D+00 E=-5.544296D-01
MO Center= -8.2D-01, -5.1D-02, 5.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.490572 1 Cl s 6 0.465493 1 Cl s
4 -0.327012 1 Cl s 77 0.218454 4 S s
41 0.211943 2 C s 3 -0.177531 1 Cl s
78 0.135522 4 S s 76 -0.124322 4 S s
2 0.087514 1 Cl s 37 -0.079576 2 C s
Vector 13 Occ=2.000000D+00 E=-4.882669D-01
MO Center= 1.3D-01, -3.7D-01, -2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.509165 4 S s 5 -0.330922 1 Cl s
6 -0.312090 1 Cl s 78 0.312164 4 S s
76 -0.283905 4 S s 4 0.216205 1 Cl s
75 -0.168453 4 S s 41 0.145255 2 C s
3 0.117426 1 Cl s 45 0.082915 2 C s
Vector 14 Occ=2.000000D+00 E=-3.361250D-01
MO Center= 3.0D-01, -1.9D-01, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.357087 2 C s 77 -0.291370 4 S s
45 0.249173 2 C s 78 -0.220838 4 S s
6 -0.193497 1 Cl s 5 -0.183132 1 Cl s
76 0.157911 4 S s 90 0.155085 4 S pz
64 0.148001 3 H s 37 -0.129726 2 C s
Vector 15 Occ=2.000000D+00 E=-2.079500D-01
MO Center= 5.3D-01, -3.1D-01, -2.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.241608 4 S pz 89 0.224390 4 S py
109 0.179259 5 H s 44 0.149021 2 C pz
43 0.135206 2 C py 87 -0.128317 4 S pz
64 0.126202 3 H s 86 0.119620 4 S py
108 0.118434 5 H s 110 0.108567 5 H s
Vector 16 Occ=2.000000D+00 E=-1.640724D-01
MO Center= -6.0D-01, -8.5D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.320326 1 Cl px 42 -0.224783 2 C px
7 -0.205440 1 Cl px 17 -0.200925 1 Cl py
19 0.165375 1 Cl px 13 0.150198 1 Cl px
46 -0.149354 2 C px 38 -0.143882 2 C px
88 -0.128467 4 S px 8 0.127211 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.202175D-01
MO Center= 1.1D-01, -5.2D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.295283 4 S py 18 -0.252499 1 Cl pz
78 -0.244630 4 S s 90 0.180116 4 S pz
77 -0.166874 4 S s 9 0.157160 1 Cl pz
86 0.156525 4 S py 44 -0.150819 2 C pz
21 -0.148724 1 Cl pz 88 -0.128777 4 S px
Vector 18 Occ=2.000000D+00 E=-8.578791D-02
MO Center= -1.1D+00, -1.5D-02, 5.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.413826 1 Cl py 20 0.269924 1 Cl py
8 -0.256207 1 Cl py 16 0.235983 1 Cl px
14 0.189240 1 Cl py 19 0.156444 1 Cl px
7 -0.149143 1 Cl px 89 -0.149830 4 S py
78 0.146333 4 S s 18 -0.134534 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.472754D-02
MO Center= -9.8D-01, -2.3D-02, 5.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.441194 1 Cl pz 21 0.307398 1 Cl pz
9 -0.273910 1 Cl pz 15 0.204764 1 Cl pz
90 0.175280 4 S pz 17 0.167592 1 Cl py
89 0.141691 4 S py 16 0.123928 1 Cl px
20 0.116286 1 Cl py 64 -0.108964 3 H s
Vector 20 Occ=2.000000D+00 E=-2.966022D-02
MO Center= 4.9D-01, -6.0D-01, -6.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.500485 4 S px 91 0.312749 4 S px
85 0.240728 4 S px 90 0.178449 4 S pz
16 0.172722 1 Cl px 82 -0.168098 4 S px
49 -0.158089 2 C s 18 -0.126073 1 Cl pz
93 0.117020 4 S pz 19 0.114899 1 Cl px
Vector 21 Occ=2.000000D+00 E= 2.507701D-02
MO Center= 8.6D-02, -5.3D-01, 5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.357889 2 C s 47 -0.288680 2 C py
43 -0.264218 2 C py 51 -0.259005 2 C py
49 -0.251690 2 C s 110 0.237018 5 H s
111 0.235406 5 H s 22 0.226281 1 Cl s
17 0.210583 1 Cl py 41 0.204951 2 C s
Vector 22 Occ=0.000000D+00 E= 1.103639D-01
MO Center= 1.3D+00, 8.9D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.546756 5 H s 94 2.345546 4 S s
66 -1.209556 3 H s 96 0.923000 4 S py
49 0.878342 2 C s 22 -0.447951 1 Cl s
52 0.351195 2 C pz 51 0.250151 2 C py
95 -0.225240 4 S px 45 0.210051 2 C s
Vector 23 Occ=0.000000D+00 E= 1.276855D-01
MO Center= 1.1D+00, 1.1D-01, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.433060 2 C s 94 -3.475361 4 S s
66 -2.920751 3 H s 111 1.498322 5 H s
22 -1.276965 1 Cl s 51 1.139143 2 C py
96 -0.900679 4 S py 97 -0.905163 4 S pz
23 -0.603354 1 Cl px 52 -0.585111 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.408733D-01
MO Center= -1.3D+00, 5.9D-01, 9.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -2.004731 3 H s 22 1.890089 1 Cl s
50 1.612305 2 C px 94 -1.491328 4 S s
23 1.329456 1 Cl px 111 0.972631 5 H s
24 -0.695072 1 Cl py 96 -0.338209 4 S py
95 -0.294044 4 S px 45 -0.270957 2 C s
Vector 25 Occ=0.000000D+00 E= 1.563193D-01
MO Center= 1.3D+00, -4.6D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.224947 2 C s 66 2.139056 3 H s
22 2.041951 1 Cl s 97 -1.776377 4 S pz
111 -1.763112 5 H s 95 1.200026 4 S px
51 -1.147134 2 C py 23 0.987043 1 Cl px
50 0.620369 2 C px 92 0.597946 4 S py
Vector 26 Occ=0.000000D+00 E= 1.681202D-01
MO Center= -3.6D-01, -1.1D+00, -8.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.582513 4 S s 52 1.344112 2 C pz
95 -1.317556 4 S px 96 -1.195339 4 S py
66 -1.131301 3 H s 49 -1.010688 2 C s
92 0.757780 4 S py 23 -0.627659 1 Cl px
51 0.592972 2 C py 111 0.471380 5 H s
Vector 27 Occ=0.000000D+00 E= 1.800464D-01
MO Center= 1.2D+00, -1.2D+00, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.659622 4 S s 97 3.555233 4 S pz
66 -2.691178 3 H s 49 -2.483013 2 C s
111 1.970716 5 H s 52 1.760111 2 C pz
96 -1.237282 4 S py 51 1.148252 2 C py
50 -0.890143 2 C px 22 -0.662169 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.980694D-01
MO Center= 4.0D-01, -5.2D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.936662 4 S s 49 4.855277 2 C s
52 -2.220711 2 C pz 22 -2.010609 1 Cl s
96 -1.856513 4 S py 66 1.388931 3 H s
97 -0.961147 4 S pz 51 0.948796 2 C py
110 0.950530 5 H s 50 -0.637028 2 C px
Vector 29 Occ=0.000000D+00 E= 2.101296D-01
MO Center= -8.8D-01, 1.3D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.514190 2 C s 111 -1.943919 5 H s
22 -1.614339 1 Cl s 23 -1.171519 1 Cl px
25 1.091659 1 Cl pz 50 -1.038299 2 C px
95 1.008249 4 S px 94 0.959559 4 S s
96 0.854378 4 S py 66 -0.755960 3 H s
Vector 30 Occ=0.000000D+00 E= 2.124280D-01
MO Center= -1.3D+00, 7.5D-03, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.406138 2 C s 24 1.229919 1 Cl py
111 -1.096033 5 H s 95 0.939699 4 S px
25 -0.922829 1 Cl pz 97 -0.841867 4 S pz
23 -0.727952 1 Cl px 94 -0.630032 4 S s
20 -0.626236 1 Cl py 66 -0.547129 3 H s
Vector 31 Occ=0.000000D+00 E= 2.167145D-01
MO Center= -8.1D-01, 4.7D-02, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.304389 5 H s 24 1.180519 1 Cl py
49 -1.175515 2 C s 66 -1.173965 3 H s
23 1.009569 1 Cl px 96 -1.004189 4 S py
22 0.921745 1 Cl s 97 0.853452 4 S pz
94 -0.793730 4 S s 52 0.771884 2 C pz
Vector 32 Occ=0.000000D+00 E= 2.278612D-01
MO Center= 6.0D-01, -2.7D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.729783 2 C s 94 -7.636082 4 S s
22 -3.983810 1 Cl s 111 3.241742 5 H s
96 -2.545828 4 S py 51 2.354139 2 C py
52 -2.146106 2 C pz 50 -1.574041 2 C px
23 -1.356137 1 Cl px 95 1.145664 4 S px
Vector 33 Occ=0.000000D+00 E= 2.336782D-01
MO Center= 4.6D-01, -5.8D-01, 5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.965865 4 S s 52 3.161078 2 C pz
111 -2.415326 5 H s 66 -1.896269 3 H s
49 -1.615692 2 C s 93 1.589378 4 S pz
50 -1.521275 2 C px 51 1.307784 2 C py
96 1.223445 4 S py 22 -1.025606 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.484930D-01
MO Center= 1.2D-01, -5.5D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.182722 2 C s 94 -9.221459 4 S s
111 2.674376 5 H s 96 -2.440971 4 S py
50 2.284149 2 C px 97 -1.962085 4 S pz
66 -1.900381 3 H s 51 1.852404 2 C py
23 -1.191383 1 Cl px 110 1.098650 5 H s
Vector 35 Occ=0.000000D+00 E= 2.530600D-01
MO Center= -4.5D-01, -5.2D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.742923 2 C s 94 -5.611057 4 S s
22 -2.860218 1 Cl s 50 -2.547200 2 C px
66 2.020071 3 H s 95 1.793864 4 S px
25 -1.686028 1 Cl pz 97 -1.314791 4 S pz
110 1.122235 5 H s 23 -1.008968 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.770125D-01
MO Center= 3.9D-01, -7.6D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -5.451108 4 S s 66 5.239344 3 H s
51 -4.459122 2 C py 97 -4.372878 4 S pz
52 -4.157831 2 C pz 111 -2.641709 5 H s
96 1.933098 4 S py 49 1.591046 2 C s
93 1.413671 4 S pz 65 1.100943 3 H s
Vector 37 Occ=0.000000D+00 E= 2.833728D-01
MO Center= 9.9D-01, -1.8D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.064147 2 C s 94 -8.337411 4 S s
66 -4.164542 3 H s 22 -3.240680 1 Cl s
52 -2.425952 2 C pz 97 -1.975478 4 S pz
51 1.437408 2 C py 93 -1.221788 4 S pz
45 -1.060521 2 C s 23 -0.957808 1 Cl px
Vector 38 Occ=0.000000D+00 E= 3.135233D-01
MO Center= -7.7D-01, -2.6D-01, 7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.891755 1 Cl s 94 -9.097286 4 S s
50 5.115524 2 C px 49 -4.238212 2 C s
23 3.867028 1 Cl px 52 -2.772784 2 C pz
97 -2.523263 4 S pz 51 -2.325786 2 C py
24 -1.893200 1 Cl py 66 1.375393 3 H s
Vector 39 Occ=0.000000D+00 E= 3.410211D-01
MO Center= 6.6D-01, 4.5D-03, 5.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.664628 2 C s 94 -7.909097 4 S s
22 -5.554611 1 Cl s 65 -4.992063 3 H s
51 2.793243 2 C py 52 -2.617846 2 C pz
97 -2.144695 4 S pz 45 1.625453 2 C s
23 -1.555547 1 Cl px 47 1.371192 2 C py
Vector 40 Occ=0.000000D+00 E= 4.521643D-01
MO Center= 7.5D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.142481 2 C s 92 2.136842 4 S py
93 2.052463 4 S pz 22 -1.975176 1 Cl s
96 -1.473479 4 S py 65 -1.340770 3 H s
97 -1.261749 4 S pz 51 1.156032 2 C py
78 0.825416 4 S s 45 -0.773496 2 C s
Vector 41 Occ=0.000000D+00 E= 4.572314D-01
MO Center= 7.0D-01, -1.0D+00, -8.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.306740 4 S s 96 2.531378 4 S py
92 -2.165321 4 S py 49 -2.103687 2 C s
93 1.888927 4 S pz 111 -1.486843 5 H s
52 1.338368 2 C pz 97 -0.770920 4 S pz
110 -0.557884 5 H s 89 0.540496 4 S py
Vector 42 Occ=0.000000D+00 E= 4.666938D-01
MO Center= 8.1D-01, -7.9D-01, -9.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.625670 4 S px 95 -1.825675 4 S px
94 -1.302143 4 S s 88 -0.909434 4 S px
66 0.894780 3 H s 97 -0.771990 4 S pz
50 0.650703 2 C px 22 0.629686 1 Cl s
19 0.561250 1 Cl px 93 0.557268 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.969811D-01
MO Center= -5.3D-02, -1.8D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.029328 5 H s 66 1.129400 3 H s
19 0.994258 1 Cl px 92 -0.883355 4 S py
94 -0.845161 4 S s 23 -0.760969 1 Cl px
49 -0.727356 2 C s 91 -0.659749 4 S px
95 0.563136 4 S px 6 0.523277 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.058992D-01
MO Center= 6.4D-01, -4.1D-01, -6.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.858526 1 Cl s 49 -1.897156 2 C s
110 1.764320 5 H s 94 -1.678877 4 S s
50 1.503490 2 C px 23 0.712209 1 Cl px
92 -0.655427 4 S py 97 -0.623446 4 S pz
93 0.443673 4 S pz 103 0.416995 4 S d -2
Vector 45 Occ=0.000000D+00 E= 5.267007D-01
MO Center= 9.9D-02, -4.1D-02, -2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.056737 2 C s 22 -4.188198 1 Cl s
94 -3.491873 4 S s 65 -2.830124 3 H s
51 2.415786 2 C py 66 -2.382258 3 H s
110 -2.166426 5 H s 23 -1.774742 1 Cl px
93 -1.637105 4 S pz 111 1.423381 5 H s
Vector 46 Occ=0.000000D+00 E= 5.414787D-01
MO Center= 1.3D-01, -4.7D-01, -4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.183399 2 C s 110 2.047083 5 H s
94 -1.943210 4 S s 92 -1.228997 4 S py
19 -1.111842 1 Cl px 93 1.065374 4 S pz
97 -0.952109 4 S pz 51 0.895612 2 C py
22 -0.862859 1 Cl s 65 -0.661535 3 H s
Vector 47 Occ=0.000000D+00 E= 5.645462D-01
MO Center= -6.8D-01, 1.9D-01, 4.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.095638 2 C s 94 -3.230538 4 S s
22 -2.460184 1 Cl s 51 2.216237 2 C py
66 -1.927628 3 H s 65 -1.915899 3 H s
111 1.794317 5 H s 93 -1.707785 4 S pz
110 -1.428534 5 H s 96 -1.310388 4 S py
Vector 48 Occ=0.000000D+00 E= 5.708577D-01
MO Center= -1.1D+00, -1.5D-01, 5.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.044943 2 C s 19 1.784080 1 Cl px
45 -1.537185 2 C s 94 -1.377336 4 S s
23 -1.172644 1 Cl px 51 0.958038 2 C py
110 0.946918 5 H s 93 0.855274 4 S pz
97 -0.817838 4 S pz 65 -0.793301 3 H s
Vector 49 Occ=0.000000D+00 E= 5.922175D-01
MO Center= -1.1D+00, 3.6D-02, 4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.552263 2 C s 94 -1.823434 4 S s
52 -1.554323 2 C pz 48 1.494569 2 C pz
21 -1.287416 1 Cl pz 25 1.237625 1 Cl pz
78 1.044421 4 S s 97 -0.980538 4 S pz
19 -0.831234 1 Cl px 93 0.797870 4 S pz
Vector 50 Occ=0.000000D+00 E= 6.117750D-01
MO Center= -1.3D+00, 2.5D-01, 7.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.993805 1 Cl py 49 1.409851 2 C s
24 -1.175024 1 Cl py 17 -0.875179 1 Cl py
22 -0.752563 1 Cl s 23 -0.592112 1 Cl px
46 -0.522700 2 C px 110 0.486640 5 H s
51 0.443158 2 C py 78 -0.433118 4 S s
Vector 51 Occ=0.000000D+00 E= 6.188962D-01
MO Center= -1.0D+00, 1.3D-01, 6.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.547661 4 S s 65 -0.964873 3 H s
45 0.903572 2 C s 52 0.776954 2 C pz
21 -0.726995 1 Cl pz 20 0.718951 1 Cl py
51 0.719987 2 C py 66 -0.719735 3 H s
78 -0.675146 4 S s 32 -0.556737 1 Cl d -1
Vector 52 Occ=0.000000D+00 E= 6.234322D-01
MO Center= -1.1D+00, -1.5D-02, 6.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.650448 5 H s 21 -1.477484 1 Cl pz
110 -1.474638 5 H s 66 -1.374606 3 H s
93 -1.237168 4 S pz 97 1.099013 4 S pz
25 0.983685 1 Cl pz 92 0.766607 4 S py
96 -0.730100 4 S py 18 0.686503 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.524168D-01
MO Center= -5.7D-01, -2.0D-01, 3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.993068 4 S s 22 -2.386536 1 Cl s
49 1.982843 2 C s 46 -1.396351 2 C px
19 -1.283995 1 Cl px 111 -1.272863 5 H s
65 -0.931741 3 H s 93 0.919444 4 S pz
66 -0.854255 3 H s 51 0.786473 2 C py
Vector 54 Occ=0.000000D+00 E= 6.842311D-01
MO Center= 2.4D-01, -2.1D-01, 8.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.519535 2 C s 65 -2.903349 3 H s
94 -2.700615 4 S s 45 1.969646 2 C s
51 1.832578 2 C py 22 -1.780711 1 Cl s
66 -1.732843 3 H s 48 -1.351434 2 C pz
93 -1.262246 4 S pz 78 -1.135663 4 S s
Vector 55 Occ=0.000000D+00 E= 7.183008D-01
MO Center= 4.0D-01, -1.9D-01, -2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.312190 4 S s 49 -3.879173 2 C s
65 2.268607 3 H s 78 -2.093824 4 S s
47 -1.571300 2 C py 48 -1.399748 2 C pz
52 1.366971 2 C pz 66 -1.344787 3 H s
45 -1.259587 2 C s 97 1.239181 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.351441D-01
MO Center= 6.5D-01, -4.9D-02, 7.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.853838 2 C s 65 -4.291202 3 H s
45 2.304008 2 C s 46 2.041649 2 C px
94 -1.796232 4 S s 22 -1.585816 1 Cl s
47 1.499273 2 C py 48 1.463396 2 C pz
52 -1.366140 2 C pz 66 1.084965 3 H s
Vector 57 Occ=0.000000D+00 E= 7.757540D-01
MO Center= -5.2D-01, -1.7D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.719982 4 S s 48 1.497168 2 C pz
46 -1.392998 2 C px 22 -1.263306 1 Cl s
93 1.012301 4 S pz 21 -0.892123 1 Cl pz
19 -0.850494 1 Cl px 47 0.710972 2 C py
66 0.705655 3 H s 25 0.611707 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.212053D-01
MO Center= 3.8D-01, -1.1D+00, 5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.738075 2 C s 22 -2.590152 1 Cl s
78 -2.061145 4 S s 47 1.752095 2 C py
94 -1.686274 4 S s 97 -1.594105 4 S pz
111 -1.261624 5 H s 92 -1.220969 4 S py
96 1.212215 4 S py 48 -0.963973 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.386888D-01
MO Center= -6.2D-01, -1.1D-01, 7.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.426859 1 Cl s 50 1.885798 2 C px
94 -1.766986 4 S s 45 -1.372367 2 C s
49 -1.195550 2 C s 46 -1.154654 2 C px
78 1.103245 4 S s 6 -0.948551 1 Cl s
97 -0.850916 4 S pz 23 0.686158 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.663015D-01
MO Center= 3.8D-01, -3.6D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.591782 4 S s 94 -2.509329 4 S s
47 2.027133 2 C py 66 1.793159 3 H s
64 -1.591871 3 H s 48 1.442242 2 C pz
77 -1.234070 4 S s 51 -1.176144 2 C py
109 -0.968178 5 H s 45 0.947562 2 C s
Vector 61 Occ=0.000000D+00 E= 8.963677D-01
MO Center= 6.2D-01, 5.5D-02, -2.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.927821 4 S s 65 0.909986 3 H s
45 -0.690985 2 C s 47 -0.689263 2 C py
117 0.653735 5 H pz 93 -0.620674 4 S pz
92 0.514323 4 S py 109 -0.511222 5 H s
96 -0.432196 4 S py 49 -0.421143 2 C s
Vector 62 Occ=0.000000D+00 E= 9.263815D-01
MO Center= 5.4D-01, 1.4D-02, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.686340 4 S s 45 1.429664 2 C s
78 -1.408023 4 S s 49 -1.376929 2 C s
46 1.081591 2 C px 115 0.805882 5 H px
22 -0.730420 1 Cl s 52 0.704060 2 C pz
96 0.665685 4 S py 97 0.639999 4 S pz
Vector 63 Occ=0.000000D+00 E= 9.546582D-01
MO Center= 6.9D-01, -6.3D-01, -6.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.189483 2 C s 78 -2.985392 4 S s
94 -1.727423 4 S s 77 1.521860 4 S s
52 -1.210170 2 C pz 65 -0.872383 3 H s
111 -0.871631 5 H s 110 0.798797 5 H s
66 -0.777113 3 H s 92 -0.693687 4 S py
Vector 64 Occ=0.000000D+00 E= 9.801480D-01
MO Center= 3.6D-01, -2.5D-02, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551137 2 C s 45 -1.735316 2 C s
78 1.635484 4 S s 94 -1.536407 4 S s
64 0.967984 3 H s 115 0.804520 5 H px
46 -0.798231 2 C px 77 -0.746565 4 S s
66 -0.700486 3 H s 51 0.691852 2 C py
Vector 65 Occ=0.000000D+00 E= 1.055852D+00
MO Center= 5.7D-01, -3.5D-01, -3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.892317 2 C s 45 -3.942980 2 C s
94 -2.778308 4 S s 78 2.138100 4 S s
22 -2.118352 1 Cl s 64 1.662665 3 H s
51 1.367025 2 C py 66 -1.271065 3 H s
92 1.250077 4 S py 96 -1.091567 4 S py
Vector 66 Occ=0.000000D+00 E= 1.074307D+00
MO Center= -8.7D-02, -3.8D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.292110 2 C s 22 -3.588531 1 Cl s
94 3.514841 4 S s 78 -2.871277 4 S s
97 1.459503 4 S pz 48 -1.401472 2 C pz
50 -1.315218 2 C px 64 -1.313446 3 H s
41 -1.238498 2 C s 5 -1.093037 1 Cl s
Vector 67 Occ=0.000000D+00 E= 1.196910D+00
MO Center= -1.3D-02, -2.8D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.305575 1 Cl s 22 -1.299237 1 Cl s
48 1.089824 2 C pz 5 -0.883431 1 Cl s
46 0.688352 2 C px 59 0.643003 2 C d -1
50 -0.636507 2 C px 47 -0.628884 2 C py
61 0.599439 2 C d 1 23 -0.564984 1 Cl px
Vector 68 Occ=0.000000D+00 E= 1.234377D+00
MO Center= -2.1D-01, -2.1D-01, 6.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.130938 2 C s 22 -2.743709 1 Cl s
64 2.129519 3 H s 45 -1.743837 2 C s
6 1.708262 1 Cl s 5 -1.568539 1 Cl s
23 -1.191965 1 Cl px 58 -0.967474 2 C d -2
51 0.888766 2 C py 65 -0.852943 3 H s
Vector 69 Occ=0.000000D+00 E= 1.299016D+00
MO Center= 3.6D-01, -2.1D-01, 6.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.583768 2 C s 45 2.076013 2 C s
22 -1.472114 1 Cl s 78 -1.388536 4 S s
65 -1.197423 3 H s 47 1.186702 2 C py
61 1.034154 2 C d 1 62 -0.949245 2 C d 2
72 0.887643 3 H pz 48 -0.867541 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.340753D+00
MO Center= 3.0D-01, -5.7D-02, 3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.413630 2 C s 78 -2.036397 4 S s
6 -1.638586 1 Cl s 65 -1.331603 3 H s
49 1.233692 2 C s 72 1.112710 3 H pz
89 -1.105005 4 S py 116 -1.018918 5 H py
5 0.900826 1 Cl s 48 -0.885594 2 C pz
Vector 71 Occ=0.000000D+00 E= 1.383260D+00
MO Center= 1.3D-01, -4.1D-01, 7.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.297538 2 C s 78 -3.589093 4 S s
48 -2.432195 2 C pz 90 -1.767412 4 S pz
6 -1.623617 1 Cl s 60 1.456846 2 C d 0
93 -1.233008 4 S pz 65 -1.082958 3 H s
66 -0.886148 3 H s 41 -0.869225 2 C s
Vector 72 Occ=0.000000D+00 E= 1.426821D+00
MO Center= 6.5D-01, 1.6D-01, -9.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.732785 2 C s 110 -2.370181 5 H s
116 2.040723 5 H py 78 1.959035 4 S s
45 1.640514 2 C s 109 -1.642505 5 H s
89 1.505641 4 S py 94 -1.387051 4 S s
6 -1.292611 1 Cl s 104 -1.108240 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.467958D+00
MO Center= -1.6D-01, -3.0D-01, 7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.710019 1 Cl s 46 3.080179 2 C px
48 -2.590804 2 C pz 78 -2.276064 4 S s
94 1.955706 4 S s 47 -1.765792 2 C py
22 -1.663776 1 Cl s 19 1.612793 1 Cl px
60 1.519440 2 C d 0 90 -1.477667 4 S pz
Vector 74 Occ=0.000000D+00 E= 1.617703D+00
MO Center= 6.7D-01, 6.0D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.639185 2 C s 64 -4.354841 3 H s
65 -3.810448 3 H s 45 3.302746 2 C s
94 -2.376493 4 S s 47 2.347630 2 C py
71 2.157310 3 H py 22 -1.911775 1 Cl s
46 1.878128 2 C px 48 1.824348 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.838871D+00
MO Center= 7.7D-01, -7.7D-01, -8.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.023121 4 S px 85 -1.694689 4 S px
91 -1.237417 4 S px 49 0.778107 2 C s
90 0.672291 4 S pz 66 -0.664213 3 H s
95 0.637249 4 S px 87 -0.596641 4 S pz
46 -0.520551 2 C px 93 -0.511594 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.898672D+00
MO Center= 7.6D-01, -9.1D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.949902 4 S py 78 1.979893 4 S s
86 -1.858140 4 S py 109 -1.180521 5 H s
92 -1.133982 4 S py 48 0.990796 2 C pz
45 -0.906639 2 C s 94 -0.886138 4 S s
116 0.604063 5 H py 96 0.507891 4 S py
Vector 77 Occ=0.000000D+00 E= 2.047153D+00
MO Center= 7.5D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.349905 4 S pz 94 -2.612355 4 S s
45 -2.202016 2 C s 78 1.858168 4 S s
87 -1.726427 4 S pz 48 1.715628 2 C pz
49 1.464310 2 C s 52 -1.086066 2 C pz
88 -1.088489 4 S px 109 0.755117 5 H s
Vector 78 Occ=0.000000D+00 E= 2.308573D+00
MO Center= 5.3D-01, -6.6D-01, -7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.988319 4 S d -2 103 -0.732135 4 S d -2
64 -0.640402 3 H s 49 -0.474978 2 C s
15 -0.385262 1 Cl pz 18 0.370695 1 Cl pz
94 0.359983 4 S s 66 0.324944 3 H s
99 0.322181 4 S d -1 65 0.303989 3 H s
Vector 79 Occ=0.000000D+00 E= 2.334881D+00
MO Center= 2.6D-01, -5.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.494369 4 S s 102 0.894730 4 S d 2
107 -0.876882 4 S d 2 109 -0.868577 5 H s
17 -0.837970 1 Cl py 14 0.809302 1 Cl py
89 0.708535 4 S py 45 -0.684884 2 C s
20 0.502446 1 Cl py 48 0.484438 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.351435D+00
MO Center= 2.6D-01, -5.7D-01, -5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.870678 4 S d 1 18 -0.849248 1 Cl pz
15 0.817281 1 Cl pz 106 -0.760020 4 S d 1
21 0.528583 1 Cl pz 78 -0.482438 4 S s
100 -0.373326 4 S d 0 9 -0.326404 1 Cl pz
25 -0.324189 1 Cl pz 16 0.302700 1 Cl px
Vector 81 Occ=0.000000D+00 E= 2.410631D+00
MO Center= -9.5D-01, -1.1D-01, 3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.694763 1 Cl py 14 1.543688 1 Cl py
20 0.991469 1 Cl py 18 0.719756 1 Cl pz
78 -0.713480 4 S s 15 -0.657878 1 Cl pz
8 -0.603364 1 Cl py 24 -0.516667 1 Cl py
109 0.448319 5 H s 21 -0.435300 1 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.424555D+00
MO Center= -8.2D-02, -3.4D-01, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.876983 1 Cl pz 94 -0.842022 4 S s
15 0.799778 1 Cl pz 104 -0.771474 4 S d -1
45 0.684822 2 C s 99 0.674209 4 S d -1
17 -0.669138 1 Cl py 49 0.658679 2 C s
109 -0.619730 5 H s 14 0.610496 1 Cl py
Vector 83 Occ=0.000000D+00 E= 2.429946D+00
MO Center= -6.5D-01, -1.5D-01, 9.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.274109 1 Cl pz 15 -1.145297 1 Cl pz
16 1.046431 1 Cl px 13 -0.889499 1 Cl px
109 -0.841621 5 H s 104 -0.769673 4 S d -1
21 -0.751524 1 Cl pz 99 0.580932 4 S d -1
19 -0.466773 1 Cl px 49 -0.451663 2 C s
Vector 84 Occ=0.000000D+00 E= 2.488836D+00
MO Center= -1.2D+00, 5.8D-02, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.345534 1 Cl px 13 -1.085908 1 Cl px
46 0.995078 2 C px 28 -0.735843 1 Cl d 0
64 -0.718447 3 H s 6 0.562292 1 Cl s
50 -0.542554 2 C px 19 -0.538937 1 Cl px
45 0.524939 2 C s 33 0.443267 1 Cl d 0
Vector 85 Occ=0.000000D+00 E= 2.495008D+00
MO Center= -1.4D+00, 1.2D-01, 7.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.004129 2 C s 27 -0.967674 1 Cl d -1
94 -0.852486 4 S s 22 -0.772349 1 Cl s
65 -0.643160 3 H s 32 0.634331 1 Cl d -1
51 0.414081 2 C py 16 0.410567 1 Cl px
29 0.372910 1 Cl d 1 13 -0.317510 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.514117D+00
MO Center= -5.1D-01, -2.1D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.964734 4 S pz 94 0.958361 4 S s
46 0.950259 2 C px 105 -0.920599 4 S d 0
45 0.841301 2 C s 16 0.829384 1 Cl px
22 -0.672750 1 Cl s 18 -0.667050 1 Cl pz
100 0.663306 4 S d 0 13 -0.638697 1 Cl px
Vector 87 Occ=0.000000D+00 E= 2.588019D+00
MO Center= -2.4D-01, -2.1D-01, -6.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.888241 5 H s 90 1.692041 4 S pz
94 1.203685 4 S s 45 -1.016410 2 C s
105 0.913070 4 S d 0 89 -0.877924 4 S py
48 0.841842 2 C pz 64 -0.818895 3 H s
107 0.714246 4 S d 2 22 -0.705567 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.607260D+00
MO Center= -1.4D+00, 1.2D-01, 7.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.697797 2 C s 94 -0.879055 4 S s
26 0.790838 1 Cl d -2 47 0.746441 2 C py
30 0.717860 1 Cl d 2 31 -0.641866 1 Cl d -2
35 -0.591799 1 Cl d 2 22 -0.494122 1 Cl s
65 -0.448157 3 H s 45 0.403951 2 C s
Vector 89 Occ=0.000000D+00 E= 2.622484D+00
MO Center= -1.2D+00, 3.8D-02, 6.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.238570 2 C pz 49 -1.180505 2 C s
78 1.061484 4 S s 29 -0.930156 1 Cl d 1
34 0.782552 1 Cl d 1 90 0.771101 4 S pz
66 0.722860 3 H s 45 -0.624257 2 C s
22 0.604697 1 Cl s 93 0.546850 4 S pz
Vector 90 Occ=0.000000D+00 E= 2.714307D+00
MO Center= -7.0D-01, -7.1D-02, 7.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.794321 2 C s 45 1.519611 2 C s
46 -1.190107 2 C px 6 -1.172775 1 Cl s
22 -0.910225 1 Cl s 109 -0.862284 5 H s
64 0.827862 3 H s 90 -0.821421 4 S pz
19 -0.786830 1 Cl px 65 -0.641532 3 H s
Vector 91 Occ=0.000000D+00 E= 2.746397D+00
MO Center= 6.8D-01, 9.1D-02, -8.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.662219 5 H s 78 -2.404488 4 S s
45 2.380690 2 C s 94 1.528239 4 S s
108 -1.359658 5 H s 64 -1.262419 3 H s
110 -1.187747 5 H s 48 -0.967457 2 C pz
89 -0.917075 4 S py 47 0.783949 2 C py
Vector 92 Occ=0.000000D+00 E= 2.861021D+00
MO Center= 5.9D-01, 1.1D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.922063 3 H s 45 -3.162331 2 C s
49 2.392457 2 C s 47 -1.595600 2 C py
109 1.543102 5 H s 63 -1.378712 3 H s
66 -1.094687 3 H s 51 1.064334 2 C py
71 -0.923027 3 H py 90 0.817377 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.063790D+00
MO Center= 2.1D-01, -4.6D-01, 6.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.985096 2 C s 49 -2.547464 2 C s
64 -2.314620 3 H s 78 -2.220452 4 S s
90 -1.917053 4 S pz 94 1.780744 4 S s
43 1.442072 2 C py 6 -1.115845 1 Cl s
44 -1.081624 2 C pz 16 -0.844239 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.256591D+00
MO Center= -2.6D-02, -3.5D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.570831 1 Cl s 42 1.410865 2 C px
16 1.380121 1 Cl px 46 0.931790 2 C px
38 -0.913150 2 C px 13 -0.837988 1 Cl px
90 -0.818044 4 S pz 78 -0.793783 4 S s
64 -0.781650 3 H s 44 -0.616591 2 C pz
Vector 95 Occ=0.000000D+00 E= 3.311061D+00
MO Center= 3.3D-01, -3.9D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.582329 3 H s 45 -1.206786 2 C s
44 -0.856077 2 C pz 49 0.858766 2 C s
43 -0.827537 2 C py 58 -0.701783 2 C d -2
59 -0.687182 2 C d -1 61 0.593864 2 C d 1
47 -0.566613 2 C py 54 0.526432 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.433918D+00
MO Center= 2.8D-01, -3.9D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.239962 3 H s 43 -1.660844 2 C py
44 -1.597272 2 C pz 42 -1.277601 2 C px
45 -1.254486 2 C s 71 -1.228075 3 H py
65 0.990091 3 H s 90 -0.848558 4 S pz
40 0.791548 2 C pz 70 -0.788286 3 H px
Vector 97 Occ=0.000000D+00 E= 3.499778D+00
MO Center= 2.8D-01, -4.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.540120 2 C s 64 1.876148 3 H s
58 -0.858001 2 C d -2 45 -0.772703 2 C s
94 -0.709787 4 S s 22 -0.690730 1 Cl s
66 -0.685265 3 H s 48 -0.663880 2 C pz
46 -0.650833 2 C px 53 0.626682 2 C d -2
Vector 98 Occ=0.000000D+00 E= 3.536421D+00
MO Center= 1.4D-01, -4.5D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.124169 3 H s 49 1.028339 2 C s
57 -0.877030 2 C d 2 90 -0.742295 4 S pz
62 0.692154 2 C d 2 16 0.642278 1 Cl px
44 -0.613778 2 C pz 48 -0.596956 2 C pz
6 0.580340 1 Cl s 43 -0.558218 2 C py
Vector 99 Occ=0.000000D+00 E= 3.575444D+00
MO Center= 2.2D-01, -5.2D-01, 7.4D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.256442 3 H s 56 0.941132 2 C d 1
45 -0.649682 2 C s 61 -0.623728 2 C d 1
46 -0.614496 2 C px 59 -0.568306 2 C d -1
48 -0.553890 2 C pz 54 0.540417 2 C d -1
43 -0.484591 2 C py 49 -0.469418 2 C s
Vector 100 Occ=0.000000D+00 E= 3.705807D+00
MO Center= 2.7D-01, -5.0D-01, 7.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.573010 4 S s 6 -1.208450 1 Cl s
48 1.213176 2 C pz 60 -1.152217 2 C d 0
46 -1.089502 2 C px 55 0.959078 2 C d 0
94 -0.863051 4 S s 47 0.746008 2 C py
16 -0.646015 1 Cl px 64 -0.637152 3 H s
Vector 101 Occ=0.000000D+00 E= 3.862794D+00
MO Center= 8.9D-01, 4.8D-01, -1.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.177676 5 H px 115 -0.764985 5 H px
22 -0.420154 1 Cl s 114 0.393033 5 H pz
49 0.288472 2 C s 91 0.259342 4 S px
117 -0.256088 5 H pz 50 -0.180658 2 C px
46 -0.156443 2 C px 45 -0.130521 2 C s
Vector 102 Occ=0.000000D+00 E= 3.918830D+00
MO Center= 8.6D-01, 4.3D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.172856 2 C s 114 0.839047 5 H pz
113 0.777056 5 H py 22 -0.758809 1 Cl s
78 -0.640543 4 S s 116 -0.636698 5 H py
117 -0.493935 5 H pz 65 -0.489565 3 H s
45 0.484191 2 C s 51 0.410160 2 C py
Vector 103 Occ=0.000000D+00 E= 4.030224D+00
MO Center= 8.6D-01, 4.4D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.633869 4 S s 116 1.040165 5 H py
113 -0.985113 5 H py 110 -0.918490 5 H s
117 -0.620867 5 H pz 114 0.615218 5 H pz
89 0.592140 4 S py 48 0.539599 2 C pz
69 0.473245 3 H pz 45 -0.438192 2 C s
Vector 104 Occ=0.000000D+00 E= 4.105399D+00
MO Center= 7.2D-01, 1.6D-01, 1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.398132 2 C s 67 -0.961554 3 H px
70 0.945405 3 H px 94 -0.809251 4 S s
68 0.659436 3 H py 47 0.607691 2 C py
46 -0.485483 2 C px 71 -0.448530 3 H py
65 -0.439393 3 H s 62 -0.422164 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.148371D+00
MO Center= 7.5D-01, 2.2D-01, 5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.888436 2 C s 22 -1.404043 1 Cl s
72 0.996063 3 H pz 69 -0.944575 3 H pz
65 -0.790730 3 H s 110 -0.668754 5 H s
94 -0.592964 4 S s 114 0.549944 5 H pz
117 -0.543934 5 H pz 51 0.524128 2 C py
Vector 106 Occ=0.000000D+00 E= 4.840312D+00
MO Center= 6.2D-01, 1.1D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.468558 2 C s 65 -1.616881 3 H s
45 1.094849 2 C s 94 -1.038467 4 S s
68 -0.930263 3 H py 22 -0.817662 1 Cl s
67 -0.636885 3 H px 69 -0.562653 3 H pz
47 0.552894 2 C py 53 -0.542273 2 C d -2
Vector 107 Occ=0.000000D+00 E= 7.938462D+00
MO Center= 7.8D-01, -7.5D-01, -9.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.000672 4 S s 75 -2.549819 4 S s
77 -1.842927 4 S s 78 0.855194 4 S s
49 -0.718634 2 C s 111 0.482023 5 H s
94 -0.476222 4 S s 74 0.453162 4 S s
96 -0.338891 4 S py 64 0.331472 3 H s
Vector 108 Occ=0.000000D+00 E= 9.782619D+00
MO Center= -1.6D+00, 1.9D-01, 8.0D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180961 1 Cl s 3 -2.671754 1 Cl s
5 -2.049197 1 Cl s 6 1.730094 1 Cl s
22 -1.395354 1 Cl s 94 0.805294 4 S s
45 -0.694156 2 C s 23 -0.577730 1 Cl px
50 -0.576271 2 C px 2 0.480567 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728395D+01
MO Center= 7.9D-01, -7.7D-01, -9.3D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.296665 4 S px 79 -1.138552 4 S px
85 -0.906669 4 S px 88 0.585806 4 S px
84 0.465960 4 S pz 81 -0.409129 4 S pz
91 -0.329744 4 S px 87 -0.326217 4 S pz
49 0.259240 2 C s 90 0.210554 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734549D+01
MO Center= 7.8D-01, -7.8D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.384638 4 S py 80 -1.209819 4 S py
86 -1.007089 4 S py 89 0.815610 4 S py
78 0.373352 4 S s 92 -0.311011 4 S py
45 -0.273262 2 C s 109 -0.267109 5 H s
49 -0.173726 2 C s 96 0.172779 4 S py
Vector 111 Occ=0.000000D+00 E= 1.753509D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.328868 4 S pz 90 1.170909 4 S pz
81 -1.144032 4 S pz 87 -1.072821 4 S pz
45 -1.004313 2 C s 94 -0.794060 4 S s
78 0.733350 4 S s 48 0.532281 2 C pz
49 0.527041 2 C s 82 -0.473756 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356756D+01
MO Center= 2.5D-01, -5.4D-01, 7.4D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.204934 2 C s 36 2.030347 2 C s
41 0.667393 2 C s 49 0.633157 2 C s
64 -0.605970 3 H s 94 -0.437748 4 S s
48 0.241506 2 C pz 43 0.223733 2 C py
46 0.223776 2 C px 71 0.215031 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586306D+01
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.066379 1 Cl py 8 3.037089 1 Cl py
14 -2.159209 1 Cl py 12 -1.294987 1 Cl pz
9 -1.282587 1 Cl pz 17 1.130305 1 Cl py
15 0.911567 1 Cl pz 10 0.880800 1 Cl px
7 0.872350 1 Cl px 13 -0.620223 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592612D+01
MO Center= -1.5D+00, 1.8D-01, 8.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.171749 1 Cl pz 9 3.143252 1 Cl pz
15 -2.243696 1 Cl pz 18 1.192881 1 Cl pz
11 1.122889 1 Cl py 8 1.112781 1 Cl py
14 -0.794162 1 Cl py 10 0.755027 1 Cl px
7 0.748336 1 Cl px 21 -0.576317 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.669691D+01
MO Center= -1.5D+00, 1.7D-01, 8.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.308779 1 Cl px 10 3.314524 1 Cl px
13 -2.495475 1 Cl px 16 1.607869 1 Cl px
8 -1.116507 1 Cl py 11 -1.118398 1 Cl py
14 0.842543 1 Cl py 6 0.807618 1 Cl s
45 -0.647693 2 C s 46 0.554068 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884454D+02
MO Center= 7.9D-01, -7.7D-01, -9.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880443 4 S s 73 -1.538445 4 S s
75 -1.363516 4 S s 76 0.906428 4 S s
77 -0.400137 4 S s 78 0.199566 4 S s
49 -0.166539 2 C s 94 -0.113896 4 S s
111 0.105392 5 H s 22 0.082248 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150799D+02
MO Center= -1.5D+00, 1.8D-01, 8.0D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918336 1 Cl s 1 -1.542231 1 Cl s
3 -1.454891 1 Cl s 4 0.992655 1 Cl s
5 -0.463327 1 Cl s 6 0.383788 1 Cl s
22 -0.318881 1 Cl s 94 0.182683 4 S s
45 -0.150015 2 C s 50 -0.132873 2 C px
center of mass
--------------
x = -0.56593661 y = -0.56413472 z = 0.16180964
moments of inertia (a.u.)
------------------
274.711757088707 134.108061529422 224.366506298173
134.108061529422 563.784308928726 -88.921958874025
224.366506298173 -88.921958874025 410.861845518292
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.506477 10.195875 10.195875 -19.885273
1 0 1 0 1.115297 11.718213 11.718213 -22.321129
1 0 0 1 -0.431590 -2.942140 -2.942140 5.452689
2 2 0 0 -33.909175 -110.156883 -110.156883 186.404591
2 1 1 0 2.240726 27.385277 27.385277 -52.529828
2 1 0 1 2.837870 58.687975 58.687975 -114.538079
2 0 2 0 -31.448049 -37.641730 -37.641730 43.835411
2 0 1 1 0.642536 -19.581817 -19.581817 39.806171
2 0 0 2 -32.685508 -73.261844 -73.261844 113.838179
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.918009 0.346907 1.517995 0.000035 -0.000363 -0.000711
2 C 0.463010 -1.036927 1.390785 -0.001334 0.002493 0.003304
3 H 1.517550 0.515355 2.283504 0.000761 -0.000760 0.000309
4 S 1.483786 -1.463325 -1.751129 0.001356 -0.001530 -0.004031
5 H 1.684694 0.900853 -2.963381 -0.000818 0.000160 0.001129
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.49 |
----------------------------------------
| WALL | 0.00 | 4.49 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -897.31551826 -3.6D-04 0.00308 0.00122 0.01911 0.03957 376.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.93439 -0.00020
2 Stretch 2 3 1.09969 -0.00005
3 Stretch 2 4 1.76268 0.00308
4 Stretch 4 5 1.40996 -0.00043
5 Bend 1 2 3 99.88234 0.00074
6 Bend 1 2 4 111.39072 -0.00104
7 Bend 2 4 5 109.79605 -0.00178
8 Bend 3 2 4 110.20066 0.00031
9 Torsion 1 2 4 5 64.73996 -0.00003
10 Torsion 3 2 4 5 -45.16916 -0.00054
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 376.1
Time prior to 1st pass: 376.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3154996414 -1.02D+03 5.88D-04 4.74D-04 376.8
d= 0,ls=0.0,diis 2 -897.3156018863 -1.02D-04 2.30D-04 3.65D-05 377.6
d= 0,ls=0.0,diis 3 -897.3155943872 7.50D-06 1.25D-04 8.61D-05 378.3
d= 0,ls=0.0,diis 4 -897.3156085499 -1.42D-05 1.82D-05 2.47D-06 379.0
d= 0,ls=0.0,diis 5 -897.3156088614 -3.11D-07 4.13D-06 8.98D-08 379.8
Total DFT energy = -897.315608861369
One electron energy = -1493.253890318083
Coulomb energy = 531.826685209516
Exchange-Corr. energy = -59.792864389173
Nuclear repulsion energy = 123.904460636371
Numeric. integr. density = 42.000002983850
Total iterative time = 3.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004770D+02
MO Center= -1.5D+00, 1.8D-01, 8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785554D+01
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.725372D+00
MO Center= 2.5D-01, -5.6D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563347 2 C s 37 0.462727 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968853D+00
MO Center= -1.5D+00, 1.8D-01, 8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610455 1 Cl s 3 0.496129 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062186 1 Cl s 6 -0.028584 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.488620D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593005 4 S s 75 0.515685 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057385 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793959D+00
MO Center= -1.5D+00, 1.8D-01, 8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.133850 1 Cl px 8 -0.477410 1 Cl py
10 0.305881 1 Cl px 11 -0.128790 1 Cl py
9 -0.061590 1 Cl pz 13 0.050311 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785553D+00
MO Center= -1.5D+00, 1.8D-01, 8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.196914 1 Cl pz 12 0.322814 1 Cl pz
8 0.240071 1 Cl py 7 0.166097 1 Cl px
11 0.064749 1 Cl py 15 0.052739 1 Cl pz
10 0.044797 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.785293D+00
MO Center= -1.5D+00, 1.8D-01, 8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.110055 1 Cl py 7 0.451885 1 Cl px
11 0.299385 1 Cl py 9 -0.285361 1 Cl pz
10 0.121876 1 Cl px 12 -0.076963 1 Cl pz
14 0.048895 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.511900D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.534189 4 S pz 83 -0.433937 4 S py
81 0.285485 4 S pz 80 -0.231837 4 S py
82 -0.160192 4 S px 79 -0.085614 4 S px
87 0.047477 4 S pz 86 -0.037982 4 S py
Vector 10 Occ=2.000000D+00 E=-5.505993D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.551864 4 S py 84 0.381399 4 S pz
80 0.294984 4 S py 82 -0.222266 4 S px
81 0.203932 4 S pz 79 -0.118823 4 S px
86 0.047876 4 S py 87 0.033635 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.500974D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651607 4 S px 79 0.348390 4 S px
84 0.261640 4 S pz 81 0.139898 4 S pz
83 0.081571 4 S py 85 0.055810 4 S px
80 0.043617 4 S py
Vector 12 Occ=2.000000D+00 E=-5.529716D-01
MO Center= -7.9D-01, -6.2D-02, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.484173 1 Cl s 6 0.459774 1 Cl s
4 -0.322824 1 Cl s 77 0.228836 4 S s
41 0.214341 2 C s 3 -0.175280 1 Cl s
78 0.141961 4 S s 76 -0.130143 4 S s
2 0.086401 1 Cl s 37 -0.080487 2 C s
Vector 13 Occ=2.000000D+00 E=-4.893696D-01
MO Center= 9.1D-02, -3.5D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.503791 4 S s 5 -0.340993 1 Cl s
6 -0.321124 1 Cl s 78 0.307624 4 S s
76 -0.280872 4 S s 4 0.222913 1 Cl s
75 -0.166661 4 S s 41 0.142582 2 C s
3 0.121065 1 Cl s 45 0.081269 2 C s
Vector 14 Occ=2.000000D+00 E=-3.364998D-01
MO Center= 3.1D-01, -1.9D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.356255 2 C s 77 -0.292047 4 S s
45 0.248386 2 C s 78 -0.221384 4 S s
6 -0.191575 1 Cl s 5 -0.182007 1 Cl s
76 0.158321 4 S s 90 0.157527 4 S pz
64 0.147092 3 H s 37 -0.129436 2 C s
Vector 15 Occ=2.000000D+00 E=-2.092212D-01
MO Center= 5.4D-01, -3.1D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.239467 4 S pz 89 0.224864 4 S py
109 0.178982 5 H s 44 0.148912 2 C pz
43 0.135947 2 C py 87 -0.127570 4 S pz
64 0.126860 3 H s 86 0.120124 4 S py
108 0.118155 5 H s 110 0.108383 5 H s
Vector 16 Occ=2.000000D+00 E=-1.621573D-01
MO Center= -6.0D-01, -9.1D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.317730 1 Cl px 42 -0.224818 2 C px
7 -0.203686 1 Cl px 17 -0.202509 1 Cl py
19 0.164747 1 Cl px 46 -0.150867 2 C px
13 0.148896 1 Cl px 38 -0.143720 2 C px
88 -0.132147 4 S px 8 0.128132 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.193392D-01
MO Center= 1.3D-01, -5.3D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.298048 4 S py 18 -0.247585 1 Cl pz
78 -0.246188 4 S s 90 0.182078 4 S pz
77 -0.165504 4 S s 86 0.158135 4 S py
9 0.154077 1 Cl pz 44 -0.152101 2 C pz
21 -0.145861 1 Cl pz 88 -0.129565 4 S px
Vector 18 Occ=2.000000D+00 E=-8.494249D-02
MO Center= -1.1D+00, -1.7D-02, 5.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.412058 1 Cl py 20 0.269214 1 Cl py
8 -0.255173 1 Cl py 16 0.231585 1 Cl px
14 0.188440 1 Cl py 19 0.153881 1 Cl px
89 -0.149136 4 S py 7 -0.146382 1 Cl px
78 0.145758 4 S s 18 -0.141823 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.396723D-02
MO Center= -1.0D+00, -1.4D-02, 5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.440731 1 Cl pz 21 0.307156 1 Cl pz
9 -0.273652 1 Cl pz 15 0.204515 1 Cl pz
17 0.170542 1 Cl py 90 0.170500 4 S pz
89 0.138083 4 S py 16 0.133043 1 Cl px
20 0.118501 1 Cl py 64 -0.108311 3 H s
Vector 20 Occ=2.000000D+00 E=-3.013388D-02
MO Center= 4.7D-01, -5.9D-01, -6.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.498010 4 S px 91 0.310853 4 S px
85 0.239440 4 S px 90 0.180468 4 S pz
16 0.179269 1 Cl px 82 -0.167211 4 S px
49 -0.166120 2 C s 18 -0.127623 1 Cl pz
19 0.120011 1 Cl px 93 0.118819 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.338208D-02
MO Center= 8.6D-02, -5.3D-01, 5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.362661 2 C s 47 -0.285556 2 C py
43 -0.262505 2 C py 51 -0.252744 2 C py
110 0.237947 5 H s 49 -0.236073 2 C s
111 0.230301 5 H s 22 0.221485 1 Cl s
17 0.212921 1 Cl py 41 0.208647 2 C s
Vector 22 Occ=0.000000D+00 E= 1.100710D-01
MO Center= 1.3D+00, 8.9D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.556270 5 H s 94 2.349237 4 S s
66 -1.171953 3 H s 96 0.924304 4 S py
49 0.855325 2 C s 22 -0.452927 1 Cl s
52 0.340375 2 C pz 51 0.241302 2 C py
45 0.211001 2 C s 95 -0.211389 4 S px
Vector 23 Occ=0.000000D+00 E= 1.274975D-01
MO Center= 1.0D+00, 9.3D-02, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.478330 2 C s 94 -3.505722 4 S s
66 -2.884275 3 H s 111 1.479647 5 H s
22 -1.312286 1 Cl s 51 1.158683 2 C py
97 -0.905190 4 S pz 96 -0.895358 4 S py
23 -0.614853 1 Cl px 52 -0.605854 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.404644D-01
MO Center= -1.2D+00, 5.9D-01, 9.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.083085 3 H s 22 -1.785122 1 Cl s
94 1.622919 4 S s 50 -1.589178 2 C px
23 -1.274890 1 Cl px 111 -1.012350 5 H s
24 0.673601 1 Cl py 49 -0.483104 2 C s
96 0.363547 4 S py 95 0.303968 4 S px
Vector 25 Occ=0.000000D+00 E= 1.565051D-01
MO Center= 1.3D+00, -4.9D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.353453 2 C s 66 -2.106544 3 H s
22 -2.061970 1 Cl s 111 1.778463 5 H s
97 1.744733 4 S pz 95 -1.182823 4 S px
51 1.151043 2 C py 23 -0.985235 1 Cl px
50 -0.636457 2 C px 92 -0.615701 4 S py
Vector 26 Occ=0.000000D+00 E= 1.678733D-01
MO Center= -4.3D-01, -1.1D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.564742 4 S s 95 -1.348314 4 S px
52 1.323987 2 C pz 96 -1.145354 4 S py
66 -1.093089 3 H s 49 -0.987105 2 C s
92 0.741380 4 S py 23 -0.663219 1 Cl px
51 0.565022 2 C py 111 0.468229 5 H s
Vector 27 Occ=0.000000D+00 E= 1.799013D-01
MO Center= 1.2D+00, -1.1D+00, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.853667 4 S s 97 3.652628 4 S pz
66 -2.785236 3 H s 49 -2.695414 2 C s
111 2.056286 5 H s 52 1.851847 2 C pz
96 -1.271040 4 S py 51 1.163577 2 C py
50 -0.876558 2 C px 22 -0.631004 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.977320D-01
MO Center= 4.0D-01, -5.5D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.842500 4 S s 49 4.691092 2 C s
52 -2.166166 2 C pz 22 -1.956001 1 Cl s
96 -1.860525 4 S py 66 1.371076 3 H s
51 0.959853 2 C py 110 0.962312 5 H s
97 -0.910509 4 S pz 50 -0.620722 2 C px
Vector 29 Occ=0.000000D+00 E= 2.099119D-01
MO Center= -8.4D-01, 1.3D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.828826 2 C s 111 -1.997919 5 H s
22 -1.703115 1 Cl s 23 -1.258224 1 Cl px
95 1.107324 4 S px 50 -1.077231 2 C px
25 1.008926 1 Cl pz 94 0.830001 4 S s
96 0.815316 4 S py 66 -0.764988 3 H s
Vector 30 Occ=0.000000D+00 E= 2.122484D-01
MO Center= -1.3D+00, 8.8D-03, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.497179 2 C s 24 1.231286 1 Cl py
94 -1.002773 4 S s 25 -0.966707 1 Cl pz
95 0.898755 4 S px 111 -0.797950 5 H s
97 -0.774081 4 S pz 23 -0.663020 1 Cl px
20 -0.619755 1 Cl py 22 -0.558540 1 Cl s
Vector 31 Occ=0.000000D+00 E= 2.168062D-01
MO Center= -8.1D-01, 4.6D-02, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.371751 5 H s 66 -1.168573 3 H s
24 1.161169 1 Cl py 96 -1.060763 4 S py
94 -1.019438 4 S s 23 0.974353 1 Cl px
49 -0.891846 2 C s 97 0.839038 4 S pz
22 0.792189 1 Cl s 52 0.675713 2 C pz
Vector 32 Occ=0.000000D+00 E= 2.274173D-01
MO Center= 5.4D-01, -2.5D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.017702 2 C s 94 -8.072790 4 S s
22 -3.980780 1 Cl s 111 3.367996 5 H s
96 -2.629467 4 S py 51 2.405256 2 C py
52 -2.259620 2 C pz 50 -1.501450 2 C px
23 -1.390994 1 Cl px 95 1.104887 4 S px
Vector 33 Occ=0.000000D+00 E= 2.342695D-01
MO Center= 5.0D-01, -5.9D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.986800 4 S s 52 3.133874 2 C pz
111 -2.362405 5 H s 66 -1.979021 3 H s
50 -1.602952 2 C px 93 1.574726 4 S pz
49 -1.435599 2 C s 51 1.382498 2 C py
96 1.183836 4 S py 22 -1.157696 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.485565D-01
MO Center= 1.2D-01, -5.8D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.913513 2 C s 94 -8.748908 4 S s
111 2.626865 5 H s 96 -2.402041 4 S py
50 2.278821 2 C px 66 -2.042462 3 H s
51 1.955424 2 C py 97 -1.841241 4 S pz
23 -1.170964 1 Cl px 110 1.099092 5 H s
Vector 35 Occ=0.000000D+00 E= 2.526692D-01
MO Center= -4.6D-01, -4.9D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.565269 2 C s 94 -5.561577 4 S s
22 -2.757792 1 Cl s 50 -2.479134 2 C px
66 1.967512 3 H s 95 1.774486 4 S px
25 -1.690493 1 Cl pz 97 -1.300280 4 S pz
110 1.132133 5 H s 23 -1.000590 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.773800D-01
MO Center= 3.8D-01, -8.6D-01, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.177906 4 S s 66 -4.904494 3 H s
97 4.604566 4 S pz 51 4.350864 2 C py
52 4.325417 2 C pz 49 -2.934732 2 C s
111 2.651913 5 H s 96 -1.939186 4 S py
93 -1.353560 4 S pz 45 1.078927 2 C s
Vector 37 Occ=0.000000D+00 E= 2.836136D-01
MO Center= 1.0D+00, -8.7D-02, 1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.955057 2 C s 94 -8.154206 4 S s
66 -4.517483 3 H s 22 -3.221231 1 Cl s
52 -2.184909 2 C pz 51 1.774842 2 C py
97 -1.652391 4 S pz 93 -1.360286 4 S pz
45 -0.982464 2 C s 23 -0.966659 1 Cl px
Vector 38 Occ=0.000000D+00 E= 3.137979D-01
MO Center= -7.7D-01, -2.6D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.916893 1 Cl s 94 -8.911059 4 S s
50 5.128114 2 C px 49 -4.544933 2 C s
23 3.875356 1 Cl px 52 -2.718186 2 C pz
97 -2.462971 4 S pz 51 -2.353590 2 C py
24 -1.902794 1 Cl py 66 1.370327 3 H s
Vector 39 Occ=0.000000D+00 E= 3.420682D-01
MO Center= 6.6D-01, -2.2D-02, 4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.962185 2 C s 94 -8.503252 4 S s
22 -5.334703 1 Cl s 65 -5.007098 3 H s
51 2.815291 2 C py 52 -2.774665 2 C pz
97 -2.244681 4 S pz 45 1.628003 2 C s
23 -1.474856 1 Cl px 47 1.400810 2 C py
Vector 40 Occ=0.000000D+00 E= 4.522839D-01
MO Center= 7.4D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.303426 2 C s 92 2.093929 4 S py
93 2.066853 4 S pz 22 -2.054160 1 Cl s
96 -1.453314 4 S py 65 -1.392017 3 H s
97 -1.288976 4 S pz 51 1.192192 2 C py
78 0.815294 4 S s 45 -0.775978 2 C s
Vector 41 Occ=0.000000D+00 E= 4.572731D-01
MO Center= 7.0D-01, -1.0D+00, -8.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.341672 4 S s 96 2.561647 4 S py
92 -2.194327 4 S py 49 -2.057713 2 C s
93 1.834300 4 S pz 111 -1.494635 5 H s
52 1.330814 2 C pz 97 -0.735634 4 S pz
110 -0.584394 5 H s 89 0.550400 4 S py
Vector 42 Occ=0.000000D+00 E= 4.663610D-01
MO Center= 8.1D-01, -7.9D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.627139 4 S px 95 -1.833245 4 S px
94 -1.252949 4 S s 88 -0.914769 4 S px
66 0.874230 3 H s 97 -0.775969 4 S pz
50 0.650933 2 C px 22 0.626401 1 Cl s
93 0.579535 4 S pz 19 0.535177 1 Cl px
Vector 43 Occ=0.000000D+00 E= 4.982574D-01
MO Center= -4.7D-02, -2.1D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.860789 5 H s 66 1.074247 3 H s
19 1.016892 1 Cl px 92 -0.851372 4 S py
23 -0.826563 1 Cl px 49 -0.671432 2 C s
91 -0.621227 4 S px 94 -0.573136 4 S s
50 -0.555232 2 C px 6 0.540800 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.052023D-01
MO Center= 6.1D-01, -3.7D-01, -5.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.768469 1 Cl s 110 1.972623 5 H s
94 -1.830980 4 S s 49 -1.813974 2 C s
50 1.448220 2 C px 92 -0.742613 4 S py
97 -0.667479 4 S pz 23 0.623270 1 Cl px
93 0.495159 4 S pz 109 -0.417422 5 H s
Vector 45 Occ=0.000000D+00 E= 5.265360D-01
MO Center= 1.7D-01, -4.6D-02, -2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.578673 2 C s 22 -4.365270 1 Cl s
94 -3.830365 4 S s 65 -2.898581 3 H s
51 2.534272 2 C py 66 -2.443708 3 H s
110 -2.246814 5 H s 23 -1.784794 1 Cl px
93 -1.719150 4 S pz 111 1.542649 5 H s
Vector 46 Occ=0.000000D+00 E= 5.413675D-01
MO Center= 1.2D-01, -4.7D-01, -4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.216533 2 C s 110 1.968439 5 H s
94 -1.882612 4 S s 92 -1.197456 4 S py
19 -1.136520 1 Cl px 93 1.040923 4 S pz
51 0.941439 2 C py 22 -0.929820 1 Cl s
97 -0.902795 4 S pz 65 -0.654604 3 H s
Vector 47 Occ=0.000000D+00 E= 5.645301D-01
MO Center= -7.0D-01, 1.6D-01, 4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.858414 2 C s 94 -3.240036 4 S s
22 -2.306197 1 Cl s 51 2.160678 2 C py
66 -1.836965 3 H s 65 -1.809975 3 H s
111 1.755100 5 H s 93 -1.581050 4 S pz
110 -1.331763 5 H s 96 -1.302587 4 S py
Vector 48 Occ=0.000000D+00 E= 5.709602D-01
MO Center= -1.1D+00, -1.3D-01, 5.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.401103 2 C s 19 1.830114 1 Cl px
45 -1.627670 2 C s 23 -1.132147 1 Cl px
94 -1.041695 4 S s 110 1.032418 5 H s
93 1.014511 4 S pz 97 -0.878444 4 S pz
51 0.752300 2 C py 65 -0.619804 3 H s
Vector 49 Occ=0.000000D+00 E= 5.924246D-01
MO Center= -1.1D+00, 3.1D-02, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.159740 2 C s 94 -1.674316 4 S s
52 -1.545039 2 C pz 48 1.530120 2 C pz
21 -1.281604 1 Cl pz 25 1.232783 1 Cl pz
78 1.062117 4 S s 97 -1.006207 4 S pz
93 0.866746 4 S pz 19 -0.838803 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.125127D-01
MO Center= -1.3D+00, 2.5D-01, 8.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.997679 1 Cl py 49 1.457570 2 C s
24 -1.182611 1 Cl py 17 -0.881978 1 Cl py
22 -0.748422 1 Cl s 23 -0.605267 1 Cl px
46 -0.499189 2 C px 51 0.472998 2 C py
110 0.458943 5 H s 78 -0.430989 4 S s
Vector 51 Occ=0.000000D+00 E= 6.194223D-01
MO Center= -1.1D+00, 1.3D-01, 6.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.348324 4 S s 65 -1.012683 3 H s
45 0.940156 2 C s 21 -0.773831 1 Cl pz
51 0.761574 2 C py 52 0.754107 2 C pz
66 -0.757007 3 H s 20 0.693157 1 Cl py
78 -0.635295 4 S s 97 0.567477 4 S pz
Vector 52 Occ=0.000000D+00 E= 6.244425D-01
MO Center= -1.1D+00, -1.4D-02, 6.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.676737 5 H s 110 -1.515264 5 H s
21 -1.466467 1 Cl pz 66 -1.341343 3 H s
93 -1.244749 4 S pz 97 1.103213 4 S pz
25 0.973964 1 Cl pz 92 0.789680 4 S py
96 -0.736040 4 S py 18 0.679665 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.523333D-01
MO Center= -5.8D-01, -1.9D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.928737 4 S s 22 -2.346001 1 Cl s
49 2.026338 2 C s 46 -1.358305 2 C px
19 -1.253594 1 Cl px 111 -1.240577 5 H s
65 -0.947789 3 H s 93 0.893848 4 S pz
66 -0.878723 3 H s 51 0.819490 2 C py
Vector 54 Occ=0.000000D+00 E= 6.836928D-01
MO Center= 2.3D-01, -2.1D-01, 8.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.884623 2 C s 65 -2.964990 3 H s
94 -2.929134 4 S s 45 1.961414 2 C s
51 1.962505 2 C py 22 -1.907765 1 Cl s
66 -1.815239 3 H s 48 -1.343695 2 C pz
93 -1.323575 4 S pz 96 -1.115418 4 S py
Vector 55 Occ=0.000000D+00 E= 7.183227D-01
MO Center= 4.1D-01, -1.8D-01, -1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.395473 4 S s 49 -3.946135 2 C s
65 2.327300 3 H s 78 -2.107554 4 S s
47 -1.590403 2 C py 48 -1.417470 2 C pz
52 1.396145 2 C pz 66 -1.377037 3 H s
45 -1.264625 2 C s 97 1.261394 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.368262D-01
MO Center= 6.4D-01, -5.2D-02, 7.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.979606 2 C s 65 -4.302911 3 H s
45 2.352045 2 C s 46 2.017396 2 C px
94 -1.892698 4 S s 22 -1.619248 1 Cl s
47 1.535591 2 C py 48 1.416998 2 C pz
52 -1.380222 2 C pz 78 -1.099418 4 S s
Vector 57 Occ=0.000000D+00 E= 7.757214D-01
MO Center= -5.3D-01, -1.7D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.708205 4 S s 48 1.499921 2 C pz
46 -1.425892 2 C px 22 -1.273905 1 Cl s
93 1.041725 4 S pz 19 -0.866736 1 Cl px
21 -0.866322 1 Cl pz 66 0.701580 3 H s
47 0.696853 2 C py 25 0.603576 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.203051D-01
MO Center= 3.6D-01, -1.1D+00, 6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.104547 2 C s 22 -2.853310 1 Cl s
78 -2.137869 4 S s 47 1.832244 2 C py
94 -1.819432 4 S s 97 -1.578497 4 S pz
111 -1.241454 5 H s 92 -1.216484 4 S py
96 1.178421 4 S py 48 -1.004222 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.365444D-01
MO Center= -6.1D-01, -1.2D-01, 7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.146219 1 Cl s 94 -1.911704 4 S s
50 1.823773 2 C px 45 -1.391487 2 C s
46 -1.133727 2 C px 78 0.985088 4 S s
97 -0.968531 4 S pz 6 -0.939492 1 Cl s
52 -0.720293 2 C pz 19 0.640911 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.664668D-01
MO Center= 4.1D-01, -3.7D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.716124 4 S s 94 -2.461441 4 S s
47 1.978450 2 C py 66 1.819416 3 H s
64 -1.564933 3 H s 48 1.476422 2 C pz
77 -1.273454 4 S s 51 -1.195894 2 C py
109 -0.994839 5 H s 49 -0.982991 2 C s
Vector 61 Occ=0.000000D+00 E= 8.946703D-01
MO Center= 6.3D-01, 5.9D-02, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.972491 4 S s 65 0.940954 3 H s
45 -0.713042 2 C s 47 -0.688615 2 C py
117 0.654959 5 H pz 93 -0.598091 4 S pz
49 -0.581721 2 C s 109 -0.524401 5 H s
22 0.517383 1 Cl s 92 0.519500 4 S py
Vector 62 Occ=0.000000D+00 E= 9.250583D-01
MO Center= 5.1D-01, 1.5D-02, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.531661 4 S s 78 -1.395253 4 S s
45 1.374327 2 C s 46 1.067792 2 C px
22 -0.933013 1 Cl s 49 -0.937241 2 C s
115 0.806599 5 H px 50 -0.682440 2 C px
52 0.657204 2 C pz 96 0.651554 4 S py
Vector 63 Occ=0.000000D+00 E= 9.573005D-01
MO Center= 7.0D-01, -6.5D-01, -6.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.141807 2 C s 78 -3.057168 4 S s
94 -1.740318 4 S s 77 1.543823 4 S s
52 -1.224810 2 C pz 65 -0.878759 3 H s
111 -0.855728 5 H s 110 0.809973 5 H s
66 -0.754930 3 H s 92 -0.711391 4 S py
Vector 64 Occ=0.000000D+00 E= 9.805007D-01
MO Center= 3.6D-01, -1.2D-02, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.651669 2 C s 45 -1.652644 2 C s
94 -1.554147 4 S s 78 1.503152 4 S s
64 0.944877 3 H s 115 0.808877 5 H px
46 -0.770338 2 C px 51 0.714311 2 C py
66 -0.711312 3 H s 77 -0.681562 4 S s
Vector 65 Occ=0.000000D+00 E= 1.057503D+00
MO Center= 5.7D-01, -3.5D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.107451 2 C s 45 -4.010600 2 C s
94 -2.873821 4 S s 22 -2.168558 1 Cl s
78 2.108419 4 S s 64 1.711431 3 H s
51 1.415146 2 C py 66 -1.310836 3 H s
92 1.243411 4 S py 96 -1.100539 4 S py
Vector 66 Occ=0.000000D+00 E= 1.071205D+00
MO Center= -9.2D-02, -3.8D-01, 2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.284968 2 C s 22 -3.659830 1 Cl s
94 3.541698 4 S s 78 -2.859825 4 S s
97 1.477964 4 S pz 48 -1.409947 2 C pz
50 -1.347686 2 C px 64 -1.274262 3 H s
41 -1.229567 2 C s 6 1.113102 1 Cl s
Vector 67 Occ=0.000000D+00 E= 1.198403D+00
MO Center= -3.8D-02, -2.9D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.408520 1 Cl s 6 1.376432 1 Cl s
48 1.051907 2 C pz 5 -0.940499 1 Cl s
46 0.680501 2 C px 50 -0.665787 2 C px
45 -0.662386 2 C s 47 -0.661290 2 C py
61 0.643858 2 C d 1 23 -0.608124 1 Cl px
Vector 68 Occ=0.000000D+00 E= 1.235141D+00
MO Center= -1.7D-01, -2.1D-01, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.030831 2 C s 22 -2.586301 1 Cl s
64 2.142861 3 H s 45 -1.775851 2 C s
6 1.639117 1 Cl s 5 -1.514970 1 Cl s
23 -1.140698 1 Cl px 58 -0.965260 2 C d -2
46 -0.860351 2 C px 51 0.860957 2 C py
Vector 69 Occ=0.000000D+00 E= 1.294102D+00
MO Center= 3.6D-01, -2.1D-01, 6.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.502022 2 C s 45 2.151636 2 C s
22 -1.459488 1 Cl s 78 -1.404638 4 S s
47 1.216394 2 C py 65 -1.138666 3 H s
61 0.999246 2 C d 1 62 -0.988996 2 C d 2
48 -0.883190 2 C pz 72 0.849365 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.340552D+00
MO Center= 2.9D-01, -5.6D-02, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.476938 2 C s 78 -2.034421 4 S s
6 -1.667388 1 Cl s 49 1.449467 2 C s
65 -1.399588 3 H s 72 1.162240 3 H pz
89 -1.097643 4 S py 116 -0.996974 5 H py
5 0.937052 1 Cl s 48 -0.871044 2 C pz
Vector 71 Occ=0.000000D+00 E= 1.383244D+00
MO Center= 1.3D-01, -4.1D-01, 7.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.335289 2 C s 78 -3.618236 4 S s
48 -2.409653 2 C pz 90 -1.752206 4 S pz
6 -1.645064 1 Cl s 60 1.432635 2 C d 0
93 -1.234578 4 S pz 65 -1.136827 3 H s
66 -0.896698 3 H s 5 0.860705 1 Cl s
Vector 72 Occ=0.000000D+00 E= 1.428030D+00
MO Center= 6.4D-01, 1.6D-01, -9.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.912849 2 C s 110 -2.366516 5 H s
78 2.055297 4 S s 116 2.038477 5 H py
109 -1.657327 5 H s 45 1.621279 2 C s
94 -1.559743 4 S s 89 1.512479 4 S py
6 -1.376198 1 Cl s 104 -1.101142 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.470790D+00
MO Center= -1.3D-01, -3.2D-01, 7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.579547 1 Cl s 46 3.030867 2 C px
48 -2.713434 2 C pz 78 -2.296296 4 S s
94 1.946173 4 S s 47 -1.761407 2 C py
22 -1.705841 1 Cl s 90 -1.562837 4 S pz
19 1.549462 1 Cl px 60 1.548796 2 C d 0
Vector 74 Occ=0.000000D+00 E= 1.618386D+00
MO Center= 6.5D-01, 5.9D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.739273 2 C s 64 -4.353271 3 H s
65 -3.819429 3 H s 45 3.289017 2 C s
94 -2.437334 4 S s 47 2.379569 2 C py
71 2.197816 3 H py 22 -1.949231 1 Cl s
46 1.865983 2 C px 48 1.789233 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837511D+00
MO Center= 7.7D-01, -7.7D-01, -8.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.021302 4 S px 85 -1.695273 4 S px
91 -1.234436 4 S px 49 0.798766 2 C s
90 0.675658 4 S pz 66 -0.652652 3 H s
95 0.638694 4 S px 87 -0.597005 4 S pz
46 -0.512550 2 C px 93 -0.511470 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.897469D+00
MO Center= 7.6D-01, -9.1D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.948558 4 S py 78 1.990856 4 S s
86 -1.858036 4 S py 109 -1.176369 5 H s
92 -1.132124 4 S py 45 -0.988566 2 C s
48 0.977595 2 C pz 94 -0.793310 4 S s
116 0.596773 5 H py 96 0.520337 4 S py
Vector 77 Occ=0.000000D+00 E= 2.048368D+00
MO Center= 7.5D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.370179 4 S pz 94 -2.596356 4 S s
45 -2.217245 2 C s 78 1.869866 4 S s
48 1.726972 2 C pz 87 -1.726896 4 S pz
49 1.412983 2 C s 88 -1.099364 4 S px
52 -1.081628 2 C pz 109 0.774817 5 H s
Vector 78 Occ=0.000000D+00 E= 2.307021D+00
MO Center= 5.2D-01, -6.6D-01, -7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.983711 4 S d -2 103 -0.726081 4 S d -2
64 -0.639558 3 H s 49 -0.572963 2 C s
94 0.403620 4 S s 15 -0.395610 1 Cl pz
18 0.381706 1 Cl pz 65 0.332534 3 H s
66 0.333848 3 H s 99 0.319522 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.334086D+00
MO Center= 2.5D-01, -5.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.492741 4 S s 102 0.899899 4 S d 2
107 -0.875438 4 S d 2 109 -0.843208 5 H s
17 -0.837034 1 Cl py 14 0.808536 1 Cl py
45 -0.716996 2 C s 89 0.694507 4 S py
20 0.503419 1 Cl py 48 0.479713 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.351280D+00
MO Center= 2.8D-01, -5.8D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.868174 4 S d 1 18 -0.841556 1 Cl pz
15 0.809077 1 Cl pz 106 -0.761810 4 S d 1
21 0.525231 1 Cl pz 78 -0.498681 4 S s
100 -0.370477 4 S d 0 9 -0.323131 1 Cl pz
25 -0.321135 1 Cl pz 45 0.320768 2 C s
Vector 81 Occ=0.000000D+00 E= 2.411168D+00
MO Center= -9.7D-01, -9.9D-02, 3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.703111 1 Cl py 14 1.551676 1 Cl py
20 0.993653 1 Cl py 78 -0.737871 4 S s
18 0.719254 1 Cl pz 15 -0.658576 1 Cl pz
8 -0.606585 1 Cl py 24 -0.515359 1 Cl py
45 0.472141 2 C s 21 -0.433723 1 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.424882D+00
MO Center= -6.2D-02, -3.5D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.879947 1 Cl pz 94 -0.851819 4 S s
15 0.802615 1 Cl pz 104 -0.797937 4 S d -1
45 0.716497 2 C s 99 0.686794 4 S d -1
109 -0.674281 5 H s 17 -0.658185 1 Cl py
49 0.627295 2 C s 14 0.600435 1 Cl py
Vector 83 Occ=0.000000D+00 E= 2.430103D+00
MO Center= -6.7D-01, -1.5D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.265046 1 Cl pz 15 -1.139606 1 Cl pz
16 1.077577 1 Cl px 13 -0.915780 1 Cl px
109 -0.871395 5 H s 104 -0.778173 4 S d -1
21 -0.748393 1 Cl pz 99 0.581545 4 S d -1
19 -0.480617 1 Cl px 9 0.442941 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.490180D+00
MO Center= -1.2D+00, 5.6D-02, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.352964 1 Cl px 13 -1.093334 1 Cl px
46 0.983062 2 C px 28 -0.768331 1 Cl d 0
64 -0.701686 3 H s 6 0.558611 1 Cl s
19 -0.545357 1 Cl px 50 -0.538735 2 C px
45 0.491639 2 C s 33 0.463537 1 Cl d 0
Vector 85 Occ=0.000000D+00 E= 2.495840D+00
MO Center= -1.4D+00, 1.3D-01, 7.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.080762 2 C s 27 -0.983211 1 Cl d -1
94 -0.851404 4 S s 22 -0.748483 1 Cl s
65 -0.695578 3 H s 32 0.643303 1 Cl d -1
51 0.441159 2 C py 29 0.383469 1 Cl d 1
64 0.329965 3 H s 66 -0.323212 3 H s
Vector 86 Occ=0.000000D+00 E= 2.513641D+00
MO Center= -4.9D-01, -2.2D-01, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.988283 4 S pz 94 0.985729 4 S s
46 0.975180 2 C px 105 -0.939299 4 S d 0
45 0.880271 2 C s 16 0.870071 1 Cl px
22 -0.690633 1 Cl s 18 -0.679184 1 Cl pz
13 -0.673138 1 Cl px 100 0.675009 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.587751D+00
MO Center= -2.4D-01, -2.2D-01, -6.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.894534 5 H s 90 1.710045 4 S pz
94 1.171333 4 S s 45 -1.015676 2 C s
105 0.927834 4 S d 0 89 -0.894730 4 S py
48 0.842611 2 C pz 64 -0.813358 3 H s
107 0.719256 4 S d 2 22 -0.706230 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.606193D+00
MO Center= -1.4D+00, 1.2D-01, 7.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.462143 2 C s 94 -0.924435 4 S s
26 0.791272 1 Cl d -2 47 0.783114 2 C py
30 0.718123 1 Cl d 2 31 -0.636161 1 Cl d -2
35 -0.593613 1 Cl d 2 45 0.438132 2 C s
65 -0.387608 3 H s 22 -0.349504 1 Cl s
Vector 89 Occ=0.000000D+00 E= 2.622124D+00
MO Center= -1.2D+00, 4.9D-02, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.554243 2 C s 48 -1.217681 2 C pz
78 -1.064859 4 S s 29 0.937608 1 Cl d 1
34 -0.784470 1 Cl d 1 90 -0.755328 4 S pz
66 -0.750666 3 H s 22 -0.697704 1 Cl s
45 0.602840 2 C s 51 0.579761 2 C py
Vector 90 Occ=0.000000D+00 E= 2.711071D+00
MO Center= -7.0D-01, -7.7D-02, 7.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.813554 2 C s 45 1.579812 2 C s
46 -1.173174 2 C px 6 -1.158927 1 Cl s
22 -0.918076 1 Cl s 109 -0.881894 5 H s
90 -0.854258 4 S pz 19 -0.795905 1 Cl px
64 0.753483 3 H s 65 -0.641666 3 H s
Vector 91 Occ=0.000000D+00 E= 2.746926D+00
MO Center= 7.0D-01, 9.5D-02, -9.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.698601 5 H s 78 -2.458443 4 S s
45 2.393035 2 C s 94 1.492081 4 S s
108 -1.375142 5 H s 64 -1.219921 3 H s
110 -1.203583 5 H s 48 -1.000409 2 C pz
89 -0.934608 4 S py 47 0.795671 2 C py
Vector 92 Occ=0.000000D+00 E= 2.859479D+00
MO Center= 5.8D-01, 1.1D-01, 5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.944966 3 H s 45 -3.173189 2 C s
49 2.437207 2 C s 47 -1.597924 2 C py
109 1.493294 5 H s 63 -1.393868 3 H s
66 -1.082104 3 H s 51 1.076267 2 C py
71 -0.940843 3 H py 90 0.817015 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.065795D+00
MO Center= 2.1D-01, -4.6D-01, 6.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.980778 2 C s 49 -2.514371 2 C s
64 -2.298882 3 H s 78 -2.224827 4 S s
90 -1.935433 4 S pz 94 1.782420 4 S s
43 1.445831 2 C py 6 -1.103241 1 Cl s
44 -1.101753 2 C pz 16 -0.838509 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.254296D+00
MO Center= -4.2D-02, -3.5D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.512852 1 Cl s 42 1.450578 2 C px
16 1.350028 1 Cl px 64 -0.964063 3 H s
38 -0.931653 2 C px 46 0.917029 2 C px
13 -0.832443 1 Cl px 90 -0.791807 4 S pz
78 -0.783602 4 S s 31 -0.588350 1 Cl d -2
Vector 95 Occ=0.000000D+00 E= 3.310458D+00
MO Center= 3.3D-01, -4.0D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.489778 3 H s 45 -1.097033 2 C s
49 0.882779 2 C s 44 -0.849218 2 C pz
43 -0.807684 2 C py 58 -0.686444 2 C d -2
59 -0.672818 2 C d -1 61 0.575795 2 C d 1
47 -0.553198 2 C py 54 0.526213 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.431254D+00
MO Center= 2.9D-01, -3.9D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.229744 3 H s 43 -1.695553 2 C py
44 -1.594396 2 C pz 45 -1.310542 2 C s
71 -1.250304 3 H py 42 -1.229616 2 C px
65 1.002304 3 H s 90 -0.854969 4 S pz
40 0.791323 2 C pz 39 0.784861 2 C py
Vector 97 Occ=0.000000D+00 E= 3.498815D+00
MO Center= 2.8D-01, -4.9D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.568825 2 C s 64 1.938611 3 H s
58 -0.854865 2 C d -2 45 -0.838783 2 C s
94 -0.738920 4 S s 22 -0.700451 1 Cl s
66 -0.690316 3 H s 48 -0.658836 2 C pz
46 -0.643247 2 C px 47 -0.641834 2 C py
Vector 98 Occ=0.000000D+00 E= 3.533964D+00
MO Center= 1.4D-01, -4.7D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.148750 3 H s 49 1.042119 2 C s
57 -0.884961 2 C d 2 90 -0.756209 4 S pz
62 0.712179 2 C d 2 44 -0.649425 2 C pz
16 0.611096 1 Cl px 43 -0.580751 2 C py
48 -0.560415 2 C pz 45 -0.545676 2 C s
Vector 99 Occ=0.000000D+00 E= 3.574513D+00
MO Center= 2.3D-01, -5.3D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.243579 3 H s 56 0.953877 2 C d 1
45 -0.662578 2 C s 61 -0.632904 2 C d 1
46 -0.581484 2 C px 59 -0.573499 2 C d -1
54 0.543952 2 C d -1 48 -0.539575 2 C pz
43 -0.486736 2 C py 49 -0.421417 2 C s
Vector 100 Occ=0.000000D+00 E= 3.711742D+00
MO Center= 2.8D-01, -5.1D-01, 7.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.603539 4 S s 6 -1.260505 1 Cl s
48 1.258863 2 C pz 60 -1.179650 2 C d 0
46 -1.123808 2 C px 55 0.960161 2 C d 0
94 -0.886382 4 S s 47 0.776165 2 C py
16 -0.695323 1 Cl px 64 -0.680756 3 H s
Vector 101 Occ=0.000000D+00 E= 3.861738D+00
MO Center= 9.1D-01, 4.8D-01, -1.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.176590 5 H px 115 -0.764954 5 H px
114 0.398976 5 H pz 22 -0.389910 1 Cl s
91 0.260135 4 S px 117 -0.260690 5 H pz
49 0.246184 2 C s 50 -0.171982 2 C px
46 -0.163966 2 C px 45 -0.159417 2 C s
Vector 102 Occ=0.000000D+00 E= 3.917963D+00
MO Center= 8.8D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.206169 2 C s 114 0.839752 5 H pz
22 -0.790530 1 Cl s 113 0.783725 5 H py
116 -0.643184 5 H py 78 -0.632205 4 S s
65 -0.494122 3 H s 117 -0.493514 5 H pz
45 0.468433 2 C s 51 0.417291 2 C py
Vector 103 Occ=0.000000D+00 E= 4.030803D+00
MO Center= 8.7D-01, 4.4D-01, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.663182 4 S s 116 1.037155 5 H py
113 -0.980844 5 H py 110 -0.927087 5 H s
117 -0.630672 5 H pz 114 0.626194 5 H pz
89 0.595607 4 S py 48 0.560741 2 C pz
69 0.473959 3 H pz 45 -0.456993 2 C s
Vector 104 Occ=0.000000D+00 E= 4.104434D+00
MO Center= 7.1D-01, 1.6D-01, 1.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.501554 2 C s 67 -0.953442 3 H px
70 0.933637 3 H px 94 -0.840413 4 S s
68 0.659568 3 H py 47 0.604378 2 C py
65 -0.465285 3 H s 46 -0.452050 2 C px
71 -0.437872 3 H py 62 -0.422327 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.145467D+00
MO Center= 7.4D-01, 2.1D-01, 5.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.849295 2 C s 22 -1.404351 1 Cl s
72 0.987220 3 H pz 69 -0.944745 3 H pz
65 -0.765745 3 H s 110 -0.657974 5 H s
94 -0.579623 4 S s 51 0.528062 2 C py
114 0.529442 5 H pz 117 -0.523832 5 H pz
Vector 106 Occ=0.000000D+00 E= 4.838827D+00
MO Center= 6.2D-01, 1.3D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.565360 2 C s 65 -1.635338 3 H s
94 -1.092227 4 S s 45 1.071065 2 C s
68 -0.944600 3 H py 22 -0.852261 1 Cl s
67 -0.623642 3 H px 47 0.556379 2 C py
69 -0.553058 3 H pz 71 0.553462 3 H py
Vector 107 Occ=0.000000D+00 E= 7.940942D+00
MO Center= 7.8D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.002149 4 S s 75 -2.550222 4 S s
77 -1.846349 4 S s 78 0.843602 4 S s
49 -0.774147 2 C s 111 0.477948 5 H s
74 0.453161 4 S s 94 -0.436198 4 S s
96 -0.334407 4 S py 22 0.330378 1 Cl s
Vector 108 Occ=0.000000D+00 E= 9.782709D+00
MO Center= -1.6D+00, 1.9D-01, 8.2D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180439 1 Cl s 3 -2.671616 1 Cl s
5 -2.047012 1 Cl s 6 1.720513 1 Cl s
22 -1.370103 1 Cl s 94 0.829717 4 S s
45 -0.682188 2 C s 23 -0.570031 1 Cl px
50 -0.571605 2 C px 2 0.480569 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728299D+01
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.296830 4 S px 79 -1.138738 4 S px
85 -0.906571 4 S px 88 0.585173 4 S px
84 0.467743 4 S pz 81 -0.410708 4 S pz
87 -0.327463 4 S pz 91 -0.328871 4 S px
49 0.261076 2 C s 90 0.211966 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734487D+01
MO Center= 7.8D-01, -7.8D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385149 4 S py 80 -1.210292 4 S py
86 -1.007221 4 S py 89 0.815537 4 S py
78 0.375743 4 S s 92 -0.310200 4 S py
45 -0.285309 2 C s 109 -0.266381 5 H s
49 -0.205990 2 C s 96 0.175364 4 S py
Vector 111 Occ=0.000000D+00 E= 1.753596D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.328073 4 S pz 90 1.176925 4 S pz
81 -1.143233 4 S pz 87 -1.073122 4 S pz
45 -1.015301 2 C s 94 -0.786543 4 S s
78 0.740477 4 S s 48 0.535531 2 C pz
49 0.504144 2 C s 82 -0.475667 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356614D+01
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.204957 2 C s 36 2.030463 2 C s
41 0.666020 2 C s 49 0.641668 2 C s
64 -0.598424 3 H s 94 -0.439038 4 S s
48 0.233913 2 C pz 43 0.225530 2 C py
46 0.219053 2 C px 71 0.217139 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586302D+01
MO Center= -1.6D+00, 1.8D-01, 8.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.070940 1 Cl py 8 3.041566 1 Cl py
14 -2.162176 1 Cl py 12 -1.290192 1 Cl pz
9 -1.277822 1 Cl pz 17 1.131421 1 Cl py
15 0.908104 1 Cl pz 10 0.871440 1 Cl px
7 0.863075 1 Cl px 13 -0.613665 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592384D+01
MO Center= -1.5D+00, 1.8D-01, 8.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.170048 1 Cl pz 9 3.141458 1 Cl pz
15 -2.241826 1 Cl pz 18 1.190700 1 Cl pz
11 1.111471 1 Cl py 8 1.101427 1 Cl py
14 -0.785842 1 Cl py 10 0.777486 1 Cl px
7 0.770571 1 Cl px 21 -0.575870 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.668356D+01
MO Center= -1.5D+00, 1.7D-01, 8.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.304341 1 Cl px 10 3.310538 1 Cl px
13 -2.489366 1 Cl px 16 1.596759 1 Cl px
8 -1.114322 1 Cl py 11 -1.116362 1 Cl py
14 0.839972 1 Cl py 6 0.786873 1 Cl s
45 -0.623656 2 C s 46 0.545641 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884484D+02
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880485 4 S s 73 -1.538454 4 S s
75 -1.363737 4 S s 76 0.906858 4 S s
77 -0.400852 4 S s 78 0.197457 4 S s
49 -0.179014 2 C s 94 -0.104964 4 S s
111 0.104441 5 H s 22 0.083725 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150798D+02
MO Center= -1.5D+00, 1.8D-01, 8.2D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918320 1 Cl s 1 -1.542227 1 Cl s
3 -1.454803 1 Cl s 4 0.992483 1 Cl s
5 -0.462821 1 Cl s 6 0.381647 1 Cl s
22 -0.313385 1 Cl s 94 0.188547 4 S s
45 -0.147488 2 C s 50 -0.131875 2 C px
center of mass
--------------
x = -0.57116435 y = -0.56401003 z = 0.17293277
moments of inertia (a.u.)
------------------
277.038813961100 134.085469127588 226.998854077920
134.085469127588 567.349202186571 -89.299384397411
226.998854077920 -89.299384397411 411.846238741203
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.538760 10.313082 10.313082 -20.087405
1 0 1 0 1.112964 11.712262 11.712262 -22.311560
1 0 0 1 -0.455149 -3.166477 -3.166477 5.877804
2 2 0 0 -33.972905 -110.583177 -110.583177 187.193449
2 1 1 0 2.258012 27.322022 27.322022 -52.386032
2 1 0 1 2.877319 59.526516 59.526516 -116.175713
2 0 2 0 -31.416292 -37.593147 -37.593147 43.770002
2 0 1 1 0.608790 -19.568525 -19.568525 39.745840
2 0 0 2 -32.697920 -73.915978 -73.915978 115.134035
Line search:
step= 1.00 grad=-1.5D-04 hess= 5.5D-05 energy= -897.315609 mode=downhill
new step= 1.33 predicted energy= -897.315615
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.55080208 0.18358957 0.82296132
2 C 6.0000 0.24811120 -0.55880176 0.73262538
3 H 1.0000 0.79091996 0.28040681 1.19370082
4 S 16.0000 0.78187127 -0.77052473 -0.92662566
5 H 1.0000 0.91051038 0.47525425 -1.56983429
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 123.8403602491
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-20.1512771427 -22.3073128853 6.0167942389
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 380.0
Time prior to 1st pass: 380.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3156030703 -1.02D+03 2.01D-04 5.01D-05 380.8
d= 0,ls=0.0,diis 2 -897.3156138534 -1.08D-05 8.78D-05 4.07D-06 381.5
d= 0,ls=0.0,diis 3 -897.3156129068 9.47D-07 5.61D-05 1.00D-05 382.2
d= 0,ls=0.0,diis 4 -897.3156145811 -1.67D-06 1.33D-05 3.95D-07 382.9
d= 0,ls=0.0,diis 5 -897.3156146243 -4.32D-08 5.14D-06 9.33D-08 383.7
Total DFT energy = -897.315614624259
One electron energy = -1493.127751729609
Coulomb energy = 531.764811707016
Exchange-Corr. energy = -59.793034850783
Nuclear repulsion energy = 123.840360249118
Numeric. integr. density = 42.000002753044
Total iterative time = 3.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004766D+02
MO Center= -1.6D+00, 1.8D-01, 8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785569D+01
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.725555D+00
MO Center= 2.5D-01, -5.6D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563345 2 C s 37 0.462729 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968404D+00
MO Center= -1.5D+00, 1.8D-01, 8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610457 1 Cl s 3 0.496129 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062177 1 Cl s 6 -0.028544 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.488801D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592999 4 S s 75 0.515685 4 S s
74 -0.319537 4 S s 73 -0.119590 4 S s
77 0.057401 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793490D+00
MO Center= -1.6D+00, 1.8D-01, 8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.132946 1 Cl px 8 -0.478964 1 Cl py
10 0.305636 1 Cl px 11 -0.129209 1 Cl py
9 -0.066026 1 Cl pz 13 0.050270 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785116D+00
MO Center= -1.6D+00, 1.8D-01, 8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.197256 1 Cl pz 12 0.322906 1 Cl pz
8 0.235940 1 Cl py 7 0.169519 1 Cl px
11 0.063634 1 Cl py 15 0.052755 1 Cl pz
10 0.045720 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.784857D+00
MO Center= -1.6D+00, 1.8D-01, 8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.110271 1 Cl py 7 0.452885 1 Cl px
11 0.299443 1 Cl py 9 -0.282925 1 Cl pz
10 0.122146 1 Cl px 12 -0.076306 1 Cl pz
14 0.048906 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512078D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.533406 4 S pz 83 -0.434318 4 S py
81 0.285066 4 S pz 80 -0.232040 4 S py
82 -0.161751 4 S px 79 -0.086447 4 S px
87 0.047416 4 S pz 86 -0.038019 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506151D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.551781 4 S py 84 0.381762 4 S pz
80 0.294939 4 S py 82 -0.221845 4 S px
81 0.204127 4 S pz 79 -0.118598 4 S px
86 0.047868 4 S py 87 0.033670 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501169D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651364 4 S px 79 0.348259 4 S px
84 0.262701 4 S pz 81 0.140464 4 S pz
83 0.080082 4 S py 85 0.055792 4 S px
80 0.042821 4 S py
Vector 12 Occ=2.000000D+00 E=-5.525283D-01
MO Center= -7.8D-01, -6.6D-02, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.481862 1 Cl s 6 0.457696 1 Cl s
4 -0.321311 1 Cl s 77 0.232427 4 S s
41 0.215210 2 C s 3 -0.174466 1 Cl s
78 0.144176 4 S s 76 -0.132155 4 S s
2 0.085998 1 Cl s 37 -0.080817 2 C s
Vector 13 Occ=2.000000D+00 E=-4.897333D-01
MO Center= 7.7D-02, -3.5D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.501877 4 S s 5 -0.344487 1 Cl s
6 -0.324274 1 Cl s 78 0.306042 4 S s
76 -0.279792 4 S s 4 0.225241 1 Cl s
75 -0.166023 4 S s 41 0.141602 2 C s
3 0.122328 1 Cl s 45 0.080688 2 C s
Vector 14 Occ=2.000000D+00 E=-3.366437D-01
MO Center= 3.1D-01, -2.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.355978 2 C s 77 -0.292288 4 S s
45 0.248114 2 C s 78 -0.221574 4 S s
6 -0.190965 1 Cl s 5 -0.181657 1 Cl s
76 0.158465 4 S s 90 0.158308 4 S pz
64 0.146790 3 H s 37 -0.129338 2 C s
Vector 15 Occ=2.000000D+00 E=-2.096505D-01
MO Center= 5.4D-01, -3.1D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.238742 4 S pz 89 0.224988 4 S py
109 0.178866 5 H s 44 0.148894 2 C pz
43 0.136199 2 C py 64 0.127119 3 H s
87 -0.127316 4 S pz 86 0.120274 4 S py
108 0.118046 5 H s 110 0.108300 5 H s
Vector 16 Occ=2.000000D+00 E=-1.615490D-01
MO Center= -6.0D-01, -9.3D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.316871 1 Cl px 42 -0.224832 2 C px
7 -0.203109 1 Cl px 17 -0.202968 1 Cl py
19 0.164528 1 Cl px 46 -0.151356 2 C px
13 0.148467 1 Cl px 38 -0.143672 2 C px
88 -0.133357 4 S px 8 0.128397 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.190683D-01
MO Center= 1.4D-01, -5.4D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.298952 4 S py 18 -0.245960 1 Cl pz
78 -0.246677 4 S s 90 0.182689 4 S pz
77 -0.165051 4 S s 86 0.158658 4 S py
9 0.153059 1 Cl pz 44 -0.152525 2 C pz
21 -0.144908 1 Cl pz 88 -0.129856 4 S px
Vector 18 Occ=2.000000D+00 E=-8.467717D-02
MO Center= -1.1D+00, -1.8D-02, 5.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.411483 1 Cl py 20 0.268976 1 Cl py
8 -0.254838 1 Cl py 16 0.230049 1 Cl px
14 0.188181 1 Cl py 19 0.152973 1 Cl px
89 -0.148890 4 S py 7 -0.145414 1 Cl px
78 0.145573 4 S s 18 -0.144091 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.371895D-02
MO Center= -1.0D+00, -1.1D-02, 5.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.440574 1 Cl pz 21 0.307077 1 Cl pz
9 -0.273564 1 Cl pz 15 0.204431 1 Cl pz
17 0.171430 1 Cl py 90 0.168903 4 S pz
89 0.136929 4 S py 16 0.135932 1 Cl px
20 0.119176 1 Cl py 64 -0.108047 3 H s
Vector 20 Occ=2.000000D+00 E=-3.030112D-02
MO Center= 4.7D-01, -5.9D-01, -6.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497125 4 S px 91 0.310175 4 S px
85 0.238984 4 S px 16 0.181464 1 Cl px
90 0.181090 4 S pz 49 -0.168570 2 C s
82 -0.166896 4 S px 18 -0.128152 1 Cl pz
19 0.121719 1 Cl px 93 0.119377 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.281555D-02
MO Center= 8.5D-02, -5.4D-01, 5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.364193 2 C s 47 -0.284502 2 C py
43 -0.261935 2 C py 51 -0.250572 2 C py
110 0.238182 5 H s 49 -0.230478 2 C s
111 0.228678 5 H s 22 0.219697 1 Cl s
17 0.213728 1 Cl py 41 0.209835 2 C s
Vector 22 Occ=0.000000D+00 E= 1.099713D-01
MO Center= 1.3D+00, 8.9D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.559529 5 H s 94 2.350833 4 S s
66 -1.159587 3 H s 96 0.924843 4 S py
49 0.846740 2 C s 22 -0.453862 1 Cl s
52 0.337036 2 C pz 51 0.238098 2 C py
45 0.211249 2 C s 93 -0.206791 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.274237D-01
MO Center= 1.0D+00, 8.7D-02, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.490053 2 C s 94 -3.513500 4 S s
66 -2.870582 3 H s 111 1.472578 5 H s
22 -1.323764 1 Cl s 51 1.164453 2 C py
97 -0.904599 4 S pz 96 -0.893074 4 S py
23 -0.618780 1 Cl px 52 -0.612195 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.403208D-01
MO Center= -1.2D+00, 5.9D-01, 9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.110348 3 H s 22 -1.749963 1 Cl s
94 1.669412 4 S s 50 -1.581102 2 C px
23 -1.256439 1 Cl px 111 -1.026451 5 H s
24 0.666181 1 Cl py 49 -0.585153 2 C s
96 0.372541 4 S py 95 0.306674 4 S px
Vector 25 Occ=0.000000D+00 E= 1.565595D-01
MO Center= 1.3D+00, -5.0D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.395440 2 C s 66 -2.095132 3 H s
22 -2.067352 1 Cl s 111 1.782834 5 H s
97 1.733785 4 S pz 95 -1.176457 4 S px
51 1.151919 2 C py 23 -0.983662 1 Cl px
50 -0.641291 2 C px 92 -0.621843 4 S py
Vector 26 Occ=0.000000D+00 E= 1.677896D-01
MO Center= -4.5D-01, -1.0D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.557240 4 S s 95 -1.357941 4 S px
52 1.316987 2 C pz 96 -1.128764 4 S py
66 -1.080910 3 H s 49 -0.977050 2 C s
92 0.735565 4 S py 23 -0.675264 1 Cl px
51 0.556237 2 C py 111 0.467615 5 H s
Vector 27 Occ=0.000000D+00 E= 1.798519D-01
MO Center= 1.2D+00, -1.1D+00, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.916893 4 S s 97 3.684142 4 S pz
66 -2.815924 3 H s 49 -2.764854 2 C s
111 2.084201 5 H s 52 1.881450 2 C pz
96 -1.281157 4 S py 51 1.167835 2 C py
50 -0.872155 2 C px 22 -0.620775 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.976179D-01
MO Center= 4.0D-01, -5.6D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.806596 4 S s 49 4.630239 2 C s
52 -2.146913 2 C pz 22 -1.935950 1 Cl s
96 -1.860635 4 S py 66 1.365491 3 H s
51 0.961839 2 C py 110 0.966204 5 H s
97 -0.893047 4 S pz 50 -0.614796 2 C px
Vector 29 Occ=0.000000D+00 E= 2.098300D-01
MO Center= -8.3D-01, 1.3D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.926328 2 C s 111 -2.007421 5 H s
22 -1.732574 1 Cl s 23 -1.284008 1 Cl px
95 1.137413 4 S px 50 -1.091157 2 C px
25 0.983174 1 Cl pz 96 0.798571 4 S py
94 0.783448 4 S s 66 -0.767386 3 H s
Vector 30 Occ=0.000000D+00 E= 2.121920D-01
MO Center= -1.3D+00, 8.8D-03, 6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.533569 2 C s 24 1.230585 1 Cl py
94 -1.123992 4 S s 25 -0.977120 1 Cl pz
95 0.884944 4 S px 97 -0.753486 4 S pz
111 -0.702222 5 H s 23 -0.643128 1 Cl px
20 -0.617032 1 Cl py 22 -0.576585 1 Cl s
Vector 31 Occ=0.000000D+00 E= 2.168362D-01
MO Center= -8.1D-01, 4.6D-02, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.395887 5 H s 66 -1.167084 3 H s
24 1.154549 1 Cl py 94 -1.098561 4 S s
96 -1.080836 4 S py 23 0.961848 1 Cl px
97 0.834062 4 S pz 49 -0.793675 2 C s
22 0.748519 1 Cl s 25 0.686352 1 Cl pz
Vector 32 Occ=0.000000D+00 E= 2.272584D-01
MO Center= 5.2D-01, -2.5D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.099230 2 C s 94 -8.193710 4 S s
22 -3.979771 1 Cl s 111 3.401279 5 H s
96 -2.651996 4 S py 51 2.423722 2 C py
52 -2.289207 2 C pz 50 -1.480423 2 C px
23 -1.401120 1 Cl px 110 -1.096618 5 H s
Vector 33 Occ=0.000000D+00 E= 2.344550D-01
MO Center= 5.1D-01, -5.9D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.003682 4 S s 52 3.127339 2 C pz
111 -2.350000 5 H s 66 -2.004619 3 H s
50 -1.625262 2 C px 93 1.570463 4 S pz
51 1.402286 2 C py 49 -1.393483 2 C s
22 -1.192090 1 Cl s 96 1.174927 4 S py
Vector 34 Occ=0.000000D+00 E= 2.485757D-01
MO Center= 1.3D-01, -5.9D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.819668 2 C s 94 -8.589477 4 S s
111 2.612011 5 H s 96 -2.389258 4 S py
50 2.279073 2 C px 66 -2.090402 3 H s
51 1.988806 2 C py 97 -1.800126 4 S pz
23 -1.163169 1 Cl px 110 1.097317 5 H s
Vector 35 Occ=0.000000D+00 E= 2.525356D-01
MO Center= -4.6D-01, -4.8D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -5.552002 4 S s 49 5.520856 2 C s
22 -2.727498 1 Cl s 50 -2.454833 2 C px
66 1.944345 3 H s 95 1.768059 4 S px
25 -1.692432 1 Cl pz 97 -1.296887 4 S pz
110 1.136235 5 H s 23 -0.999729 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.774803D-01
MO Center= 3.8D-01, -8.9D-01, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.425214 4 S s 66 -4.786062 3 H s
97 4.676951 4 S pz 52 4.380524 2 C pz
51 4.307544 2 C py 49 -3.393723 2 C s
111 2.649447 5 H s 96 -1.937436 4 S py
93 -1.329301 4 S pz 45 1.109302 2 C s
Vector 37 Occ=0.000000D+00 E= 2.837034D-01
MO Center= 1.0D+00, -5.9D-02, 1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.890189 2 C s 94 -8.072061 4 S s
66 -4.632970 3 H s 22 -3.214448 1 Cl s
52 -2.097957 2 C pz 51 1.887816 2 C py
97 -1.536147 4 S pz 93 -1.406263 4 S pz
23 -0.968890 1 Cl px 45 -0.953916 2 C s
Vector 38 Occ=0.000000D+00 E= 3.138765D-01
MO Center= -7.7D-01, -2.6D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.922909 1 Cl s 94 -8.845012 4 S s
50 5.131768 2 C px 49 -4.646630 2 C s
23 3.877373 1 Cl px 52 -2.699367 2 C pz
97 -2.442458 4 S pz 51 -2.362451 2 C py
24 -1.905514 1 Cl py 66 1.368242 3 H s
Vector 39 Occ=0.000000D+00 E= 3.424266D-01
MO Center= 6.5D-01, -3.1D-02, 4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.057035 2 C s 94 -8.695738 4 S s
22 -5.262065 1 Cl s 65 -5.011454 3 H s
51 2.823541 2 C py 52 -2.824165 2 C pz
97 -2.275732 4 S pz 45 1.628483 2 C s
23 -1.448445 1 Cl px 47 1.410067 2 C py
Vector 40 Occ=0.000000D+00 E= 4.523138D-01
MO Center= 7.3D-01, -1.0D+00, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.357996 2 C s 22 -2.080423 1 Cl s
92 2.079290 4 S py 93 2.071380 4 S pz
96 -1.446190 4 S py 65 -1.409339 3 H s
97 -1.297791 4 S pz 51 1.204571 2 C py
78 0.811909 4 S s 45 -0.776661 2 C s
Vector 41 Occ=0.000000D+00 E= 4.572738D-01
MO Center= 7.0D-01, -1.0D+00, -8.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.351875 4 S s 96 2.571524 4 S py
92 -2.203946 4 S py 49 -2.043528 2 C s
93 1.815843 4 S pz 111 -1.497194 5 H s
52 1.327693 2 C pz 97 -0.724075 4 S pz
110 -0.592567 5 H s 89 0.553699 4 S py
Vector 42 Occ=0.000000D+00 E= 4.662370D-01
MO Center= 8.2D-01, -7.9D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.627068 4 S px 95 -1.835165 4 S px
94 -1.238268 4 S s 88 -0.916282 4 S px
66 0.867675 3 H s 97 -0.777470 4 S pz
50 0.650645 2 C px 22 0.624393 1 Cl s
93 0.586913 4 S pz 65 -0.538728 3 H s
Vector 43 Occ=0.000000D+00 E= 4.986253D-01
MO Center= -3.8D-02, -2.3D-01, -3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.775836 5 H s 66 1.048598 3 H s
19 1.018402 1 Cl px 23 -0.853562 1 Cl px
92 -0.829122 4 S py 49 -0.630289 2 C s
22 -0.616478 1 Cl s 50 -0.605432 2 C px
91 -0.602807 4 S px 6 0.546781 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.049889D-01
MO Center= 6.0D-01, -3.6D-01, -5.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.723768 1 Cl s 110 2.055506 5 H s
94 -1.879349 4 S s 49 -1.786716 2 C s
50 1.420428 2 C px 92 -0.779406 4 S py
97 -0.681177 4 S pz 23 0.581221 1 Cl px
93 0.513696 4 S pz 66 0.447325 3 H s
Vector 45 Occ=0.000000D+00 E= 5.264391D-01
MO Center= 1.9D-01, -4.9D-02, -2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.751365 2 C s 22 -4.423895 1 Cl s
94 -3.943159 4 S s 65 -2.920178 3 H s
51 2.573761 2 C py 66 -2.464161 3 H s
110 -2.271890 5 H s 23 -1.786789 1 Cl px
93 -1.745126 4 S pz 111 1.581961 5 H s
Vector 46 Occ=0.000000D+00 E= 5.413113D-01
MO Center= 1.1D-01, -4.7D-01, -4.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.198429 2 C s 110 1.946771 5 H s
94 -1.851787 4 S s 92 -1.188719 4 S py
19 -1.145034 1 Cl px 93 1.036418 4 S pz
51 0.949882 2 C py 22 -0.941317 1 Cl s
97 -0.886831 4 S pz 65 -0.645499 3 H s
Vector 47 Occ=0.000000D+00 E= 5.645145D-01
MO Center= -7.1D-01, 1.5D-01, 5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.747308 2 C s 94 -3.224791 4 S s
22 -2.245626 1 Cl s 51 2.133454 2 C py
66 -1.800318 3 H s 65 -1.768577 3 H s
111 1.735354 5 H s 93 -1.534993 4 S pz
96 -1.294457 4 S py 110 -1.296716 5 H s
Vector 48 Occ=0.000000D+00 E= 5.710197D-01
MO Center= -1.1D+00, -1.3D-01, 5.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.209102 2 C s 19 1.839839 1 Cl px
45 -1.651387 2 C s 23 -1.118305 1 Cl px
93 1.061810 4 S pz 110 1.057739 5 H s
94 -0.936404 4 S s 97 -0.896291 4 S pz
51 0.690197 2 C py 65 -0.569989 3 H s
Vector 49 Occ=0.000000D+00 E= 5.924990D-01
MO Center= -1.1D+00, 2.9D-02, 4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.033178 2 C s 94 -1.624690 4 S s
48 1.541284 2 C pz 52 -1.541054 2 C pz
21 -1.279364 1 Cl pz 25 1.230540 1 Cl pz
78 1.067315 4 S s 97 -1.014881 4 S pz
93 0.889450 4 S pz 19 -0.841287 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.127562D-01
MO Center= -1.3D+00, 2.5D-01, 8.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.998994 1 Cl py 49 1.469316 2 C s
24 -1.185175 1 Cl py 17 -0.884279 1 Cl py
22 -0.745879 1 Cl s 23 -0.609208 1 Cl px
46 -0.491124 2 C px 51 0.482203 2 C py
110 0.450663 5 H s 78 -0.430505 4 S s
Vector 51 Occ=0.000000D+00 E= 6.195936D-01
MO Center= -1.1D+00, 1.3D-01, 7.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.282825 4 S s 65 -1.026473 3 H s
45 0.951087 2 C s 21 -0.787851 1 Cl pz
51 0.774053 2 C py 66 -0.767790 3 H s
52 0.746021 2 C pz 20 0.683653 1 Cl py
78 -0.621445 4 S s 97 0.576974 4 S pz
Vector 52 Occ=0.000000D+00 E= 6.247597D-01
MO Center= -1.1D+00, -1.4D-02, 6.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.683394 5 H s 110 -1.527069 5 H s
21 -1.463378 1 Cl pz 66 -1.330157 3 H s
93 -1.246101 4 S pz 97 1.104925 4 S pz
25 0.971003 1 Cl pz 92 0.796130 4 S py
96 -0.736290 4 S py 18 0.677641 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.523052D-01
MO Center= -5.9D-01, -1.9D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.908703 4 S s 22 -2.330943 1 Cl s
49 2.035599 2 C s 46 -1.345820 2 C px
19 -1.243267 1 Cl px 111 -1.229949 5 H s
65 -0.950788 3 H s 66 -0.885921 3 H s
93 0.885808 4 S pz 51 0.829055 2 C py
Vector 54 Occ=0.000000D+00 E= 6.835287D-01
MO Center= 2.3D-01, -2.1D-01, 8.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.004008 2 C s 94 -3.004455 4 S s
65 -2.985879 3 H s 51 2.004866 2 C py
22 -1.949114 1 Cl s 45 1.958666 2 C s
66 -1.841576 3 H s 48 -1.340180 2 C pz
93 -1.343096 4 S pz 96 -1.149195 4 S py
Vector 55 Occ=0.000000D+00 E= 7.183247D-01
MO Center= 4.1D-01, -1.8D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.421784 4 S s 49 -3.963377 2 C s
65 2.343807 3 H s 78 -2.113219 4 S s
47 -1.595917 2 C py 48 -1.423000 2 C pz
52 1.405199 2 C pz 66 -1.387691 3 H s
45 -1.264923 2 C s 97 1.268204 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.373468D-01
MO Center= 6.4D-01, -5.3D-02, 7.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.020029 2 C s 65 -4.306863 3 H s
45 2.367465 2 C s 46 2.008421 2 C px
94 -1.925116 4 S s 22 -1.630010 1 Cl s
47 1.548210 2 C py 48 1.403233 2 C pz
52 -1.385303 2 C pz 78 -1.112731 4 S s
Vector 57 Occ=0.000000D+00 E= 7.757096D-01
MO Center= -5.4D-01, -1.7D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.704815 4 S s 48 1.500597 2 C pz
46 -1.436672 2 C px 22 -1.275386 1 Cl s
93 1.051330 4 S pz 19 -0.871796 1 Cl px
21 -0.857941 1 Cl pz 66 0.700599 3 H s
47 0.691721 2 C py 25 0.600933 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.199590D-01
MO Center= 3.5D-01, -1.1D+00, 6.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.212365 2 C s 22 -2.938869 1 Cl s
78 -2.161846 4 S s 47 1.855510 2 C py
94 -1.858131 4 S s 97 -1.569302 4 S pz
111 -1.232581 5 H s 92 -1.212505 4 S py
96 1.165036 4 S py 48 -1.018264 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.358603D-01
MO Center= -6.0D-01, -1.2D-01, 7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.042835 1 Cl s 94 -1.969285 4 S s
50 1.800013 2 C px 45 -1.394282 2 C s
46 -1.125794 2 C px 97 -1.010851 4 S pz
6 -0.936630 1 Cl s 78 0.940089 4 S s
52 -0.746882 2 C pz 19 0.634960 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.665158D-01
MO Center= 4.2D-01, -3.7D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.756776 4 S s 94 -2.440291 4 S s
47 1.961203 2 C py 66 1.828685 3 H s
64 -1.556105 3 H s 48 1.487844 2 C pz
77 -1.285829 4 S s 51 -1.203592 2 C py
49 -1.070804 2 C s 109 -1.003061 5 H s
Vector 61 Occ=0.000000D+00 E= 8.941157D-01
MO Center= 6.3D-01, 6.1D-02, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.988269 4 S s 65 0.951252 3 H s
45 -0.721368 2 C s 47 -0.688015 2 C py
117 0.655238 5 H pz 49 -0.633846 2 C s
93 -0.590111 4 S pz 22 0.557119 1 Cl s
109 -0.529079 5 H s 92 0.520916 4 S py
Vector 62 Occ=0.000000D+00 E= 9.246325D-01
MO Center= 5.0D-01, 1.5D-02, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.479671 4 S s 78 -1.389968 4 S s
45 1.356409 2 C s 46 1.062977 2 C px
22 -0.996495 1 Cl s 115 0.806379 5 H px
49 -0.796840 2 C s 50 -0.697892 2 C px
96 0.646620 4 S py 52 0.641868 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.581359D-01
MO Center= 7.0D-01, -6.5D-01, -6.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.120304 2 C s 78 -3.081176 4 S s
94 -1.741267 4 S s 77 1.551200 4 S s
52 -1.228609 2 C pz 65 -0.879685 3 H s
111 -0.851031 5 H s 110 0.813395 5 H s
66 -0.747052 3 H s 92 -0.717701 4 S py
Vector 64 Occ=0.000000D+00 E= 9.806181D-01
MO Center= 3.6D-01, -8.0D-03, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.683304 2 C s 45 -1.622917 2 C s
94 -1.559159 4 S s 78 1.457187 4 S s
64 0.936241 3 H s 115 0.810402 5 H px
46 -0.760928 2 C px 51 0.721445 2 C py
66 -0.714818 3 H s 96 -0.670803 4 S py
Vector 65 Occ=0.000000D+00 E= 1.058019D+00
MO Center= 5.7D-01, -3.5D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.171575 2 C s 45 -4.033800 2 C s
94 -2.907001 4 S s 22 -2.179019 1 Cl s
78 2.100035 4 S s 64 1.726473 3 H s
51 1.429048 2 C py 66 -1.322598 3 H s
92 1.240801 4 S py 96 -1.103343 4 S py
Vector 66 Occ=0.000000D+00 E= 1.070174D+00
MO Center= -9.3D-02, -3.8D-01, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.279252 2 C s 22 -3.682592 1 Cl s
94 3.548418 4 S s 78 -2.853931 4 S s
97 1.483110 4 S pz 48 -1.412342 2 C pz
50 -1.358225 2 C px 64 -1.260133 3 H s
41 -1.225764 2 C s 6 1.122590 1 Cl s
Vector 67 Occ=0.000000D+00 E= 1.198809D+00
MO Center= -4.6D-02, -2.9D-01, 5.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.442422 1 Cl s 6 1.399021 1 Cl s
48 1.039155 2 C pz 5 -0.958941 1 Cl s
45 -0.703915 2 C s 46 0.677073 2 C px
47 -0.671727 2 C py 50 -0.674875 2 C px
61 0.657951 2 C d 1 23 -0.621715 1 Cl px
Vector 68 Occ=0.000000D+00 E= 1.235431D+00
MO Center= -1.6D-01, -2.2D-01, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.994719 2 C s 22 -2.531613 1 Cl s
64 2.146893 3 H s 45 -1.787746 2 C s
6 1.615433 1 Cl s 5 -1.496533 1 Cl s
23 -1.122955 1 Cl px 58 -0.964637 2 C d -2
46 -0.873928 2 C px 51 0.850890 2 C py
Vector 69 Occ=0.000000D+00 E= 1.292450D+00
MO Center= 3.6D-01, -2.1D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.474715 2 C s 45 2.177500 2 C s
22 -1.455688 1 Cl s 78 -1.412445 4 S s
47 1.225249 2 C py 65 -1.121308 3 H s
62 -0.999770 2 C d 2 61 0.988808 2 C d 1
48 -0.889797 2 C pz 72 0.838421 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.340544D+00
MO Center= 2.8D-01, -5.5D-02, 3.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.500381 2 C s 78 -2.035165 4 S s
6 -1.678050 1 Cl s 49 1.512185 2 C s
65 -1.419706 3 H s 72 1.176255 3 H pz
89 -1.095200 4 S py 116 -0.989536 5 H py
5 0.948877 1 Cl s 19 -0.868204 1 Cl px
Vector 71 Occ=0.000000D+00 E= 1.383242D+00
MO Center= 1.3D-01, -4.1D-01, 7.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.345790 2 C s 78 -3.625745 4 S s
48 -2.401626 2 C pz 90 -1.747468 4 S pz
6 -1.651053 1 Cl s 60 1.424979 2 C d 0
93 -1.235367 4 S pz 65 -1.153905 3 H s
66 -0.900307 3 H s 5 0.863447 1 Cl s
Vector 72 Occ=0.000000D+00 E= 1.428397D+00
MO Center= 6.4D-01, 1.6D-01, -9.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.968711 2 C s 110 -2.364664 5 H s
78 2.087716 4 S s 116 2.037511 5 H py
109 -1.661950 5 H s 45 1.611586 2 C s
94 -1.615729 4 S s 89 1.514576 4 S py
6 -1.400260 1 Cl s 104 -1.098718 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.471664D+00
MO Center= -1.2D-01, -3.2D-01, 7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.537127 1 Cl s 46 3.014746 2 C px
48 -2.752192 2 C pz 78 -2.303165 4 S s
94 1.939616 4 S s 47 -1.758634 2 C py
22 -1.721191 1 Cl s 90 -1.590302 4 S pz
60 1.558109 2 C d 0 19 1.528596 1 Cl px
Vector 74 Occ=0.000000D+00 E= 1.618563D+00
MO Center= 6.4D-01, 5.9D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.768564 2 C s 64 -4.352191 3 H s
65 -3.821767 3 H s 45 3.284760 2 C s
94 -2.456257 4 S s 47 2.389500 2 C py
71 2.210809 3 H py 22 -1.959555 1 Cl s
46 1.861118 2 C px 48 1.777539 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837053D+00
MO Center= 7.7D-01, -7.7D-01, -8.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.020618 4 S px 85 -1.695391 4 S px
91 -1.233468 4 S px 49 0.806066 2 C s
90 0.676855 4 S pz 66 -0.648707 3 H s
95 0.639222 4 S px 87 -0.597179 4 S pz
46 -0.509752 2 C px 93 -0.511355 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.897073D+00
MO Center= 7.6D-01, -9.1D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.948201 4 S py 78 1.994585 4 S s
86 -1.857970 4 S py 109 -1.175164 5 H s
92 -1.131378 4 S py 45 -1.015693 2 C s
48 0.972968 2 C pz 94 -0.760934 4 S s
116 0.594545 5 H py 96 0.524631 4 S py
Vector 77 Occ=0.000000D+00 E= 2.048746D+00
MO Center= 7.5D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.376858 4 S pz 94 -2.590882 4 S s
45 -2.222633 2 C s 78 1.874183 4 S s
48 1.730883 2 C pz 87 -1.727072 4 S pz
49 1.395750 2 C s 88 -1.103052 4 S px
52 -1.080158 2 C pz 109 0.781096 5 H s
Vector 78 Occ=0.000000D+00 E= 2.306496D+00
MO Center= 5.2D-01, -6.5D-01, -6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.982169 4 S d -2 103 -0.724077 4 S d -2
64 -0.638630 3 H s 49 -0.605432 2 C s
94 0.418387 4 S s 15 -0.398497 1 Cl pz
18 0.384810 1 Cl pz 65 0.342091 3 H s
66 0.336807 3 H s 99 0.318506 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.333815D+00
MO Center= 2.5D-01, -5.8D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.492160 4 S s 102 0.901584 4 S d 2
107 -0.874943 4 S d 2 17 -0.836247 1 Cl py
109 -0.834819 5 H s 14 0.807817 1 Cl py
45 -0.727495 2 C s 89 0.689798 4 S py
20 0.503422 1 Cl py 48 0.478046 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.351233D+00
MO Center= 2.8D-01, -5.8D-01, -5.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.867233 4 S d 1 18 -0.839294 1 Cl pz
15 0.806651 1 Cl pz 106 -0.762310 4 S d 1
21 0.524299 1 Cl pz 78 -0.503757 4 S s
100 -0.369535 4 S d 0 45 0.332822 2 C s
9 -0.322163 1 Cl pz 25 -0.320170 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.411334D+00
MO Center= -9.8D-01, -9.7D-02, 3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.706814 1 Cl py 14 1.555200 1 Cl py
20 0.994950 1 Cl py 78 -0.745563 4 S s
18 0.717742 1 Cl pz 15 -0.657563 1 Cl pz
8 -0.607997 1 Cl py 24 -0.515167 1 Cl py
45 0.488041 2 C s 21 -0.432376 1 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.424963D+00
MO Center= -5.7D-02, -3.5D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.883627 1 Cl pz 94 -0.854158 4 S s
15 0.806015 1 Cl pz 104 -0.805782 4 S d -1
45 0.725317 2 C s 99 0.690272 4 S d -1
109 -0.691131 5 H s 17 -0.652762 1 Cl py
49 0.616264 2 C s 14 0.595517 1 Cl py
Vector 83 Occ=0.000000D+00 E= 2.430142D+00
MO Center= -6.7D-01, -1.5D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.261027 1 Cl pz 15 -1.136769 1 Cl pz
16 1.086573 1 Cl px 13 -0.923377 1 Cl px
109 -0.881189 5 H s 104 -0.781676 4 S d -1
21 -0.746727 1 Cl pz 99 0.582455 4 S d -1
19 -0.484611 1 Cl px 9 0.441929 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.490599D+00
MO Center= -1.3D+00, 5.5D-02, 6.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.351465 1 Cl px 13 -1.092510 1 Cl px
46 0.976106 2 C px 28 -0.776995 1 Cl d 0
64 -0.691373 3 H s 6 0.555951 1 Cl s
19 -0.545827 1 Cl px 50 -0.536284 2 C px
45 0.478198 2 C s 33 0.468931 1 Cl d 0
Vector 85 Occ=0.000000D+00 E= 2.496141D+00
MO Center= -1.4D+00, 1.3D-01, 7.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.101467 2 C s 27 -0.986134 1 Cl d -1
94 -0.848107 4 S s 22 -0.738137 1 Cl s
65 -0.712991 3 H s 32 0.644846 1 Cl d -1
51 0.450121 2 C py 29 0.385118 1 Cl d 1
64 0.358656 3 H s 66 -0.339967 3 H s
Vector 86 Occ=0.000000D+00 E= 2.513458D+00
MO Center= -4.8D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.996295 4 S pz 94 0.994875 4 S s
46 0.982724 2 C px 105 -0.945719 4 S d 0
45 0.893158 2 C s 16 0.883084 1 Cl px
22 -0.695522 1 Cl s 13 -0.684216 1 Cl px
18 -0.682860 1 Cl pz 100 0.679013 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.587647D+00
MO Center= -2.4D-01, -2.3D-01, -6.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.894441 5 H s 90 1.714939 4 S pz
94 1.159879 4 S s 45 -1.014627 2 C s
105 0.932138 4 S d 0 89 -0.899367 4 S py
48 0.843482 2 C pz 64 -0.812991 3 H s
107 0.720412 4 S d 2 22 -0.705641 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.605738D+00
MO Center= -1.4D+00, 1.3D-01, 7.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.373494 2 C s 94 -0.929215 4 S s
26 0.788892 1 Cl d -2 47 0.791670 2 C py
30 0.715813 1 Cl d 2 31 -0.632172 1 Cl d -2
35 -0.592107 1 Cl d 2 45 0.453190 2 C s
65 -0.364597 3 H s 52 -0.312456 2 C pz
Vector 89 Occ=0.000000D+00 E= 2.622078D+00
MO Center= -1.2D+00, 5.3D-02, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.662140 2 C s 48 -1.208965 2 C pz
78 -1.063402 4 S s 29 0.936982 1 Cl d 1
34 -0.782651 1 Cl d 1 66 -0.756326 3 H s
90 -0.751343 4 S pz 22 -0.721208 1 Cl s
45 0.596933 2 C s 51 0.594142 2 C py
Vector 90 Occ=0.000000D+00 E= 2.710054D+00
MO Center= -7.0D-01, -7.9D-02, 7.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.819532 2 C s 45 1.597571 2 C s
46 -1.168290 2 C px 6 -1.154512 1 Cl s
22 -0.919711 1 Cl s 109 -0.889734 5 H s
90 -0.864651 4 S pz 19 -0.798500 1 Cl px
64 0.730663 3 H s 65 -0.641349 3 H s
Vector 91 Occ=0.000000D+00 E= 2.747142D+00
MO Center= 7.1D-01, 9.6D-02, -9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.710155 5 H s 78 -2.476157 4 S s
45 2.397261 2 C s 94 1.477505 4 S s
108 -1.380036 5 H s 64 -1.204434 3 H s
110 -1.208773 5 H s 48 -1.011000 2 C pz
89 -0.940230 4 S py 47 0.799906 2 C py
Vector 92 Occ=0.000000D+00 E= 2.859002D+00
MO Center= 5.8D-01, 1.1D-01, 5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.951503 3 H s 45 -3.176438 2 C s
49 2.449689 2 C s 47 -1.598506 2 C py
109 1.476293 5 H s 63 -1.398559 3 H s
51 1.079576 2 C py 66 -1.077420 3 H s
71 -0.946376 3 H py 90 0.816803 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.066385D+00
MO Center= 2.1D-01, -4.6D-01, 6.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.978503 2 C s 49 -2.503070 2 C s
64 -2.292896 3 H s 78 -2.225658 4 S s
90 -1.941063 4 S pz 94 1.782559 4 S s
43 1.446747 2 C py 44 -1.108162 2 C pz
6 -1.099315 1 Cl s 16 -0.836822 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.253424D+00
MO Center= -4.7D-02, -3.5D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.493418 1 Cl s 42 1.462667 2 C px
16 1.339590 1 Cl px 64 -1.021437 3 H s
38 -0.937346 2 C px 46 0.911141 2 C px
13 -0.830298 1 Cl px 78 -0.781330 4 S s
90 -0.783621 4 S pz 31 -0.589585 1 Cl d -2
Vector 95 Occ=0.000000D+00 E= 3.310257D+00
MO Center= 3.3D-01, -4.0D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.458336 3 H s 45 -1.057986 2 C s
49 0.892485 2 C s 44 -0.845980 2 C pz
43 -0.799256 2 C py 58 -0.681516 2 C d -2
59 -0.668238 2 C d -1 61 0.569920 2 C d 1
47 -0.547693 2 C py 54 0.526389 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.430395D+00
MO Center= 2.9D-01, -3.9D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.225095 3 H s 43 -1.705885 2 C py
44 -1.592966 2 C pz 45 -1.327645 2 C s
71 -1.256817 3 H py 42 -1.213167 2 C px
65 1.006025 3 H s 90 -0.856544 4 S pz
39 0.790391 2 C py 40 0.791051 2 C pz
Vector 97 Occ=0.000000D+00 E= 3.498484D+00
MO Center= 2.8D-01, -4.9D-01, 7.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.575726 2 C s 64 1.958306 3 H s
45 -0.861036 2 C s 58 -0.853806 2 C d -2
94 -0.747774 4 S s 22 -0.702859 1 Cl s
66 -0.691441 3 H s 47 -0.654428 2 C py
48 -0.656519 2 C pz 46 -0.640482 2 C px
Vector 98 Occ=0.000000D+00 E= 3.533027D+00
MO Center= 1.4D-01, -4.7D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.160839 3 H s 49 1.046333 2 C s
57 -0.886967 2 C d 2 90 -0.761020 4 S pz
62 0.718904 2 C d 2 44 -0.661708 2 C pz
16 0.600269 1 Cl px 43 -0.589878 2 C py
45 -0.549591 2 C s 48 -0.550121 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.574156D+00
MO Center= 2.3D-01, -5.3D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.236988 3 H s 56 0.957902 2 C d 1
45 -0.665218 2 C s 61 -0.636125 2 C d 1
59 -0.574446 2 C d -1 46 -0.571149 2 C px
54 0.544557 2 C d -1 48 -0.533472 2 C pz
43 -0.486397 2 C py 49 -0.407743 2 C s
Vector 100 Occ=0.000000D+00 E= 3.713730D+00
MO Center= 2.8D-01, -5.1D-01, 7.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.612661 4 S s 6 -1.275623 1 Cl s
48 1.273256 2 C pz 60 -1.188133 2 C d 0
46 -1.134393 2 C px 55 0.960339 2 C d 0
94 -0.893276 4 S s 47 0.785305 2 C py
16 -0.709987 1 Cl px 64 -0.694285 3 H s
Vector 101 Occ=0.000000D+00 E= 3.861403D+00
MO Center= 9.1D-01, 4.8D-01, -1.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.176206 5 H px 115 -0.764916 5 H px
114 0.400900 5 H pz 22 -0.380366 1 Cl s
117 -0.262206 5 H pz 91 0.260299 4 S px
49 0.232614 2 C s 45 -0.168539 2 C s
50 -0.169197 2 C px 46 -0.166307 2 C px
Vector 102 Occ=0.000000D+00 E= 3.917663D+00
MO Center= 8.8D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.215149 2 C s 114 0.839996 5 H pz
22 -0.799695 1 Cl s 113 0.785852 5 H py
116 -0.645283 5 H py 78 -0.629523 4 S s
65 -0.494927 3 H s 117 -0.493347 5 H pz
45 0.462513 2 C s 51 0.419221 2 C py
Vector 103 Occ=0.000000D+00 E= 4.031009D+00
MO Center= 8.7D-01, 4.4D-01, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.672751 4 S s 116 1.036175 5 H py
113 -0.979459 5 H py 110 -0.930020 5 H s
117 -0.633975 5 H pz 114 0.629895 5 H pz
89 0.596686 4 S py 48 0.567311 2 C pz
69 0.473837 3 H pz 45 -0.463657 2 C s
Vector 104 Occ=0.000000D+00 E= 4.104098D+00
MO Center= 7.1D-01, 1.7D-01, 1.0D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.537932 2 C s 67 -0.949774 3 H px
70 0.928738 3 H px 94 -0.850633 4 S s
68 0.659663 3 H py 47 0.603022 2 C py
65 -0.474163 3 H s 46 -0.440464 2 C px
71 -0.434446 3 H py 62 -0.422244 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.144494D+00
MO Center= 7.4D-01, 2.1D-01, 5.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.830526 2 C s 22 -1.402302 1 Cl s
72 0.983358 3 H pz 69 -0.944066 3 H pz
65 -0.755905 3 H s 110 -0.653868 5 H s
94 -0.573138 4 S s 51 0.528332 2 C py
114 0.522209 5 H pz 117 -0.516852 5 H pz
Vector 106 Occ=0.000000D+00 E= 4.838344D+00
MO Center= 6.1D-01, 1.4D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.596258 2 C s 65 -1.641236 3 H s
94 -1.109752 4 S s 45 1.063481 2 C s
68 -0.949193 3 H py 22 -0.863001 1 Cl s
67 -0.619292 3 H px 47 0.557451 2 C py
71 0.556740 3 H py 69 -0.549944 3 H pz
Vector 107 Occ=0.000000D+00 E= 7.941743D+00
MO Center= 7.8D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.002636 4 S s 75 -2.550354 4 S s
77 -1.847497 4 S s 78 0.839835 4 S s
49 -0.791903 2 C s 111 0.476597 5 H s
74 0.453161 4 S s 94 -0.423046 4 S s
22 0.331972 1 Cl s 96 -0.332957 4 S py
Vector 108 Occ=0.000000D+00 E= 9.782747D+00
MO Center= -1.6D+00, 1.9D-01, 8.2D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180271 1 Cl s 3 -2.671571 1 Cl s
5 -2.046293 1 Cl s 6 1.717350 1 Cl s
22 -1.361934 1 Cl s 94 0.837765 4 S s
45 -0.678276 2 C s 23 -0.567524 1 Cl px
50 -0.570027 2 C px 2 0.480569 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728266D+01
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.296834 4 S px 79 -1.138756 4 S px
85 -0.906504 4 S px 88 0.584942 4 S px
84 0.468309 4 S pz 81 -0.411209 4 S pz
87 -0.327858 4 S pz 91 -0.328583 4 S px
49 0.261655 2 C s 90 0.212421 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734465D+01
MO Center= 7.8D-01, -7.8D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385267 4 S py 80 -1.210403 4 S py
86 -1.007233 4 S py 89 0.815510 4 S py
78 0.376529 4 S s 92 -0.309919 4 S py
45 -0.289143 2 C s 109 -0.266171 5 H s
49 -0.216884 2 C s 96 0.176254 4 S py
Vector 111 Occ=0.000000D+00 E= 1.753622D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.327804 4 S pz 90 1.178845 4 S pz
81 -1.142965 4 S pz 87 -1.073206 4 S pz
45 -1.018933 2 C s 94 -0.783921 4 S s
78 0.742920 4 S s 48 0.536606 2 C pz
49 0.496518 2 C s 82 -0.476319 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356561D+01
MO Center= 2.6D-01, -5.5D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.204960 2 C s 36 2.030498 2 C s
41 0.665563 2 C s 49 0.644381 2 C s
64 -0.595878 3 H s 94 -0.439444 4 S s
48 0.231430 2 C pz 43 0.226076 2 C py
46 0.217448 2 C px 71 0.217764 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586301D+01
MO Center= -1.6D+00, 1.8D-01, 8.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.072834 1 Cl py 8 3.043429 1 Cl py
14 -2.163431 1 Cl py 12 -1.287452 1 Cl pz
9 -1.275103 1 Cl pz 17 1.131941 1 Cl py
15 0.906147 1 Cl pz 10 0.868664 1 Cl px
7 0.860324 1 Cl px 13 -0.611720 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592308D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.169907 1 Cl pz 9 3.141282 1 Cl pz
15 -2.241508 1 Cl pz 18 1.190145 1 Cl pz
11 1.106588 1 Cl py 8 1.096576 1 Cl py
10 0.784598 1 Cl px 14 -0.782311 1 Cl py
7 0.777610 1 Cl px 21 -0.575804 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.667924D+01
MO Center= -1.5D+00, 1.7D-01, 8.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.302830 1 Cl px 10 3.309174 1 Cl px
13 -2.487336 1 Cl px 16 1.593154 1 Cl px
8 -1.113610 1 Cl py 11 -1.115699 1 Cl py
14 0.839138 1 Cl py 6 0.780191 1 Cl s
45 -0.616006 2 C s 46 0.542845 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884493D+02
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880499 4 S s 73 -1.538457 4 S s
75 -1.363810 4 S s 76 0.907000 4 S s
77 -0.401091 4 S s 78 0.196771 4 S s
49 -0.183009 2 C s 111 0.104125 5 H s
94 -0.102024 4 S s 22 0.084139 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150798D+02
MO Center= -1.6D+00, 1.8D-01, 8.2D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918314 1 Cl s 1 -1.542226 1 Cl s
3 -1.454775 1 Cl s 4 0.992428 1 Cl s
5 -0.462654 1 Cl s 6 0.380942 1 Cl s
22 -0.311608 1 Cl s 94 0.190474 4 S s
45 -0.146664 2 C s 50 -0.131537 2 C px
center of mass
--------------
x = -0.57281580 y = -0.56394001 z = 0.17656937
moments of inertia (a.u.)
------------------
277.808515184503 134.075497455179 227.861341831340
134.075497455179 568.515013668489 -89.423416183336
227.861341831340 -89.423416183336 412.158069133422
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.549252 10.350265 10.350265 -20.151277
1 0 1 0 1.112314 11.709814 11.709814 -22.307313
1 0 0 1 -0.463267 -3.240031 -3.240031 6.016794
2 2 0 0 -33.992166 -110.718455 -110.718455 187.444745
2 1 1 0 2.263606 27.301765 27.301765 -52.339923
2 1 0 1 2.889628 59.801142 59.801142 -116.712656
2 0 2 0 -31.405455 -37.576160 -37.576160 43.746866
2 0 1 1 0.597787 -19.564413 -19.564413 39.726612
2 0 0 2 -32.700450 -74.132569 -74.132569 115.564688
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.930591 0.346934 1.555171 0.000456 0.000259 -0.000056
2 C 0.468862 -1.055982 1.384461 -0.000850 -0.000842 0.000972
3 H 1.494622 0.529892 2.255767 0.000021 0.000557 -0.000357
4 S 1.477522 -1.456081 -1.751069 0.000813 0.000975 -0.001422
5 H 1.720615 0.898100 -2.966557 -0.000440 -0.000948 0.000863
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.71 |
----------------------------------------
| WALL | 0.00 | 4.71 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -897.31561462 -9.6D-05 0.00127 0.00057 0.01806 0.03727 389.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.94818 -0.00033
2 Stretch 2 3 1.10068 0.00029
3 Stretch 2 4 1.75580 0.00064
4 Stretch 4 5 1.40792 -0.00127
5 Bend 1 2 3 98.36066 -0.00028
6 Bend 1 2 4 111.74505 -0.00020
7 Bend 2 4 5 110.65909 -0.00058
8 Bend 3 2 4 109.74806 -0.00056
9 Torsion 1 2 4 5 65.36049 -0.00051
10 Torsion 3 2 4 5 -42.66952 0.00023
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 389.8
Time prior to 1st pass: 389.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3156246881 -1.02D+03 1.56D-04 3.47D-05 390.5
d= 0,ls=0.0,diis 2 -897.3156317775 -7.09D-06 6.20D-05 4.47D-06 391.3
d= 0,ls=0.0,diis 3 -897.3156304934 1.28D-06 6.66D-05 1.31D-05 392.0
d= 0,ls=0.0,diis 4 -897.3156322475 -1.75D-06 1.80D-05 8.91D-07 392.7
d= 0,ls=0.0,diis 5 -897.3156323921 -1.45D-07 2.50D-06 1.41D-08 393.4
Total DFT energy = -897.315632392140
One electron energy = -1493.039168040310
Coulomb energy = 531.720033151969
Exchange-Corr. energy = -59.792730441185
Nuclear repulsion energy = 123.796232937387
Numeric. integr. density = 42.000002930328
Total iterative time = 3.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004765D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785580D+01
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.725705D+00
MO Center= 2.5D-01, -5.6D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563346 2 C s 37 0.462727 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968347D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610459 1 Cl s 3 0.496128 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062172 1 Cl s 6 -0.028527 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.488882D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593002 4 S s 75 0.515685 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057388 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793430D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.133944 1 Cl px 8 -0.476353 1 Cl py
10 0.305906 1 Cl px 11 -0.128505 1 Cl py
9 -0.067770 1 Cl pz 13 0.050314 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785061D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.197353 1 Cl pz 12 0.322933 1 Cl pz
8 0.234923 1 Cl py 7 0.170247 1 Cl px
11 0.063360 1 Cl py 15 0.052759 1 Cl pz
10 0.045916 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.784803D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.111609 1 Cl py 7 0.450106 1 Cl px
11 0.299804 1 Cl py 9 -0.282102 1 Cl pz
10 0.121396 1 Cl px 12 -0.076084 1 Cl pz
14 0.048964 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512164D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.534441 4 S pz 83 -0.432721 4 S py
81 0.285620 4 S pz 80 -0.231187 4 S py
82 -0.162613 4 S px 79 -0.086908 4 S px
87 0.047511 4 S pz 86 -0.037876 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506226D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.553113 4 S py 84 0.380373 4 S pz
80 0.295651 4 S py 82 -0.220915 4 S px
81 0.203385 4 S pz 79 -0.118101 4 S px
86 0.047978 4 S py 87 0.033549 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501258D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651466 4 S px 79 0.348313 4 S px
84 0.262608 4 S pz 81 0.140415 4 S pz
83 0.079557 4 S py 85 0.055800 4 S px
80 0.042540 4 S py
Vector 12 Occ=2.000000D+00 E=-5.523209D-01
MO Center= -7.8D-01, -6.7D-02, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.481535 1 Cl s 6 0.457375 1 Cl s
4 -0.321083 1 Cl s 77 0.233266 4 S s
41 0.215394 2 C s 3 -0.174345 1 Cl s
78 0.144493 4 S s 76 -0.132603 4 S s
2 0.085937 1 Cl s 37 -0.080898 2 C s
Vector 13 Occ=2.000000D+00 E=-4.898107D-01
MO Center= 7.3D-02, -3.5D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.501428 4 S s 5 -0.345239 1 Cl s
6 -0.325028 1 Cl s 78 0.305607 4 S s
76 -0.279516 4 S s 4 0.225744 1 Cl s
75 -0.165858 4 S s 41 0.141931 2 C s
3 0.122602 1 Cl s 45 0.080792 2 C s
Vector 14 Occ=2.000000D+00 E=-3.367284D-01
MO Center= 3.2D-01, -2.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.355901 2 C s 77 -0.292710 4 S s
45 0.247903 2 C s 78 -0.221933 4 S s
6 -0.190347 1 Cl s 5 -0.181171 1 Cl s
76 0.158700 4 S s 90 0.158380 4 S pz
64 0.147036 3 H s 37 -0.129320 2 C s
Vector 15 Occ=2.000000D+00 E=-2.098446D-01
MO Center= 5.4D-01, -3.1D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.239702 4 S pz 89 0.223376 4 S py
109 0.178600 5 H s 44 0.149787 2 C pz
43 0.136078 2 C py 64 0.127788 3 H s
87 -0.127874 4 S pz 86 0.119401 4 S py
108 0.117805 5 H s 110 0.108100 5 H s
Vector 16 Occ=2.000000D+00 E=-1.614987D-01
MO Center= -6.0D-01, -9.3D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.317705 1 Cl px 42 -0.224842 2 C px
7 -0.203586 1 Cl px 17 -0.201612 1 Cl py
19 0.164938 1 Cl px 46 -0.151369 2 C px
13 0.148793 1 Cl px 38 -0.143672 2 C px
88 -0.133485 4 S px 8 0.127525 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.189310D-01
MO Center= 1.4D-01, -5.4D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.300462 4 S py 78 -0.246623 4 S s
18 -0.244760 1 Cl pz 90 0.182004 4 S pz
77 -0.164916 4 S s 86 0.159376 4 S py
9 0.152303 1 Cl pz 44 -0.152420 2 C pz
21 -0.144214 1 Cl pz 88 -0.128749 4 S px
Vector 18 Occ=2.000000D+00 E=-8.457273D-02
MO Center= -1.1D+00, -1.8D-02, 5.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.412690 1 Cl py 20 0.269796 1 Cl py
8 -0.255594 1 Cl py 16 0.229071 1 Cl px
14 0.188747 1 Cl py 19 0.152371 1 Cl px
89 -0.148999 4 S py 78 0.145791 4 S s
7 -0.144776 1 Cl px 18 -0.142689 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.384834D-02
MO Center= -1.0D+00, -1.1D-02, 5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.441437 1 Cl pz 21 0.307585 1 Cl pz
9 -0.274115 1 Cl pz 15 0.204830 1 Cl pz
17 0.169969 1 Cl py 90 0.168167 4 S pz
89 0.137392 4 S py 16 0.136142 1 Cl px
20 0.118145 1 Cl py 64 -0.107681 3 H s
Vector 20 Occ=2.000000D+00 E=-3.039892D-02
MO Center= 4.6D-01, -5.9D-01, -6.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497241 4 S px 91 0.310164 4 S px
85 0.239075 4 S px 16 0.181647 1 Cl px
90 0.180347 4 S pz 49 -0.169019 2 C s
82 -0.166952 4 S px 18 -0.129094 1 Cl pz
19 0.121942 1 Cl px 93 0.118834 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.278388D-02
MO Center= 8.7D-02, -5.3D-01, 5.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.363701 2 C s 47 -0.284703 2 C py
43 -0.262372 2 C py 51 -0.250042 2 C py
110 0.239355 5 H s 111 0.230017 5 H s
49 -0.227097 2 C s 22 0.218053 1 Cl s
17 0.213672 1 Cl py 41 0.209298 2 C s
Vector 22 Occ=0.000000D+00 E= 1.099360D-01
MO Center= 1.3D+00, 8.9D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.563027 5 H s 94 2.362728 4 S s
66 -1.153569 3 H s 96 0.927293 4 S py
49 0.827070 2 C s 22 -0.450159 1 Cl s
52 0.342704 2 C pz 51 0.232268 2 C py
45 0.210061 2 C s 93 -0.204092 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.273276D-01
MO Center= 1.0D+00, 8.8D-02, 5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.453223 2 C s 94 -3.482034 4 S s
66 -2.867576 3 H s 111 1.459246 5 H s
22 -1.314325 1 Cl s 51 1.160360 2 C py
97 -0.893883 4 S pz 96 -0.889028 4 S py
23 -0.617253 1 Cl px 52 -0.597568 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.401580D-01
MO Center= -1.2D+00, 5.8D-01, 9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.121528 3 H s 22 -1.742111 1 Cl s
94 1.671457 4 S s 50 -1.581458 2 C px
23 -1.250600 1 Cl px 111 -1.024137 5 H s
24 0.661320 1 Cl py 49 -0.608367 2 C s
96 0.373485 4 S py 95 0.310689 4 S px
Vector 25 Occ=0.000000D+00 E= 1.566281D-01
MO Center= 1.3D+00, -5.0D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.339497 2 C s 66 -2.079073 3 H s
22 -2.050481 1 Cl s 111 1.772002 5 H s
97 1.739140 4 S pz 95 -1.180573 4 S px
51 1.140670 2 C py 23 -0.981286 1 Cl px
50 -0.641580 2 C px 92 -0.623363 4 S py
Vector 26 Occ=0.000000D+00 E= 1.677615D-01
MO Center= -4.6D-01, -1.0D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.547250 4 S s 95 -1.357786 4 S px
52 1.313823 2 C pz 96 -1.124166 4 S py
66 -1.081428 3 H s 49 -0.939897 2 C s
92 0.735716 4 S py 23 -0.682616 1 Cl px
51 0.560362 2 C py 111 0.463027 5 H s
Vector 27 Occ=0.000000D+00 E= 1.798573D-01
MO Center= 1.2D+00, -1.1D+00, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.977856 4 S s 97 3.708956 4 S pz
66 -2.831982 3 H s 49 -2.816263 2 C s
111 2.090514 5 H s 52 1.909008 2 C pz
96 -1.276786 4 S py 51 1.172572 2 C py
50 -0.866290 2 C px 22 -0.613454 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.976769D-01
MO Center= 4.1D-01, -5.7D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.732494 4 S s 49 4.533246 2 C s
52 -2.119503 2 C pz 22 -1.917438 1 Cl s
96 -1.858511 4 S py 66 1.356979 3 H s
110 0.974337 5 H s 51 0.958968 2 C py
97 -0.856830 4 S pz 50 -0.616134 2 C px
Vector 29 Occ=0.000000D+00 E= 2.096956D-01
MO Center= -8.3D-01, 1.3D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.864574 2 C s 111 -2.022779 5 H s
22 -1.717006 1 Cl s 23 -1.285827 1 Cl px
95 1.141735 4 S px 50 -1.093137 2 C px
25 0.975206 1 Cl pz 94 0.820992 4 S s
96 0.805859 4 S py 78 -0.765303 4 S s
Vector 30 Occ=0.000000D+00 E= 2.121327D-01
MO Center= -1.3D+00, 1.3D-02, 7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.509963 2 C s 24 1.235729 1 Cl py
94 -1.149483 4 S s 25 -0.972493 1 Cl pz
95 0.882235 4 S px 97 -0.750919 4 S pz
111 -0.685831 5 H s 23 -0.632112 1 Cl px
20 -0.618473 1 Cl py 22 -0.570626 1 Cl s
Vector 31 Occ=0.000000D+00 E= 2.168169D-01
MO Center= -8.1D-01, 5.0D-02, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.417617 5 H s 66 -1.171222 3 H s
94 -1.164471 4 S s 24 1.149284 1 Cl py
96 -1.100198 4 S py 23 0.942792 1 Cl px
97 0.831657 4 S pz 25 0.699277 1 Cl pz
22 0.687596 1 Cl s 49 -0.676204 2 C s
Vector 32 Occ=0.000000D+00 E= 2.271784D-01
MO Center= 5.1D-01, -2.5D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.098571 2 C s 94 -8.206455 4 S s
22 -3.965321 1 Cl s 111 3.357682 5 H s
96 -2.638143 4 S py 51 2.418034 2 C py
52 -2.307154 2 C pz 50 -1.475099 2 C px
23 -1.407149 1 Cl px 95 1.091505 4 S px
Vector 33 Occ=0.000000D+00 E= 2.345258D-01
MO Center= 5.1D-01, -5.9D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.104997 4 S s 52 3.150918 2 C pz
111 -2.373387 5 H s 66 -2.012287 3 H s
50 -1.644742 2 C px 93 1.570540 4 S pz
49 -1.461757 2 C s 51 1.399492 2 C py
22 -1.195989 1 Cl s 96 1.192663 4 S py
Vector 34 Occ=0.000000D+00 E= 2.486715D-01
MO Center= 1.3D-01, -5.8D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.908052 2 C s 94 -8.588821 4 S s
111 2.584031 5 H s 96 -2.387817 4 S py
50 2.224768 2 C px 66 -2.102029 3 H s
51 1.996748 2 C py 97 -1.810786 4 S pz
23 -1.179733 1 Cl px 110 1.117811 5 H s
Vector 35 Occ=0.000000D+00 E= 2.524410D-01
MO Center= -4.6D-01, -4.9D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.358350 2 C s 94 -5.375147 4 S s
22 -2.737760 1 Cl s 50 -2.504735 2 C px
66 1.959973 3 H s 95 1.759380 4 S px
25 -1.692897 1 Cl pz 97 -1.238495 4 S pz
110 1.106199 5 H s 23 -0.986487 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.776506D-01
MO Center= 3.8D-01, -8.8D-01, 6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.423094 4 S s 66 -4.839595 3 H s
97 4.686641 4 S pz 52 4.395191 2 C pz
51 4.327935 2 C py 49 -3.325394 2 C s
111 2.658162 5 H s 96 -1.941368 4 S py
93 -1.340623 4 S pz 45 1.108869 2 C s
Vector 37 Occ=0.000000D+00 E= 2.836565D-01
MO Center= 1.0D+00, -7.3D-02, 1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.935654 2 C s 94 -8.146413 4 S s
66 -4.574460 3 H s 22 -3.196190 1 Cl s
52 -2.138371 2 C pz 51 1.839038 2 C py
97 -1.585368 4 S pz 93 -1.403112 4 S pz
23 -0.961688 1 Cl px 45 -0.954177 2 C s
Vector 38 Occ=0.000000D+00 E= 3.140140D-01
MO Center= -7.7D-01, -2.6D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.923782 1 Cl s 94 -8.822679 4 S s
50 5.134178 2 C px 49 -4.688094 2 C s
23 3.882176 1 Cl px 52 -2.692457 2 C pz
97 -2.422845 4 S pz 51 -2.354732 2 C py
24 -1.894978 1 Cl py 66 1.356877 3 H s
Vector 39 Occ=0.000000D+00 E= 3.418025D-01
MO Center= 6.5D-01, -2.2D-02, 4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.868095 2 C s 94 -8.691630 4 S s
22 -5.113996 1 Cl s 65 -5.002589 3 H s
51 2.787806 2 C py 52 -2.794062 2 C pz
97 -2.292874 4 S pz 45 1.629119 2 C s
23 -1.407621 1 Cl px 47 1.403960 2 C py
Vector 40 Occ=0.000000D+00 E= 4.523010D-01
MO Center= 7.3D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.256698 2 C s 92 2.069462 4 S py
93 2.078497 4 S pz 22 -2.057763 1 Cl s
96 -1.421047 4 S py 65 -1.391620 3 H s
97 -1.286521 4 S pz 51 1.190105 2 C py
78 0.814466 4 S s 45 -0.782307 2 C s
Vector 41 Occ=0.000000D+00 E= 4.574939D-01
MO Center= 7.0D-01, -1.0D+00, -8.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.349038 4 S s 96 2.582835 4 S py
92 -2.221741 4 S py 49 -2.054545 2 C s
93 1.805601 4 S pz 111 -1.500783 5 H s
52 1.326033 2 C pz 97 -0.723982 4 S pz
110 -0.583509 5 H s 89 0.558548 4 S py
Vector 42 Occ=0.000000D+00 E= 4.662245D-01
MO Center= 8.2D-01, -7.9D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.627386 4 S px 95 -1.835385 4 S px
94 -1.263666 4 S s 88 -0.916952 4 S px
66 0.862836 3 H s 97 -0.777708 4 S pz
50 0.656286 2 C px 22 0.626886 1 Cl s
93 0.583647 4 S pz 65 -0.543106 3 H s
Vector 43 Occ=0.000000D+00 E= 4.986345D-01
MO Center= -4.0D-02, -2.3D-01, -3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.813070 5 H s 66 1.043101 3 H s
19 1.014768 1 Cl px 23 -0.845006 1 Cl px
92 -0.838705 4 S py 91 -0.606455 4 S px
49 -0.597748 2 C s 22 -0.590304 1 Cl s
50 -0.586906 2 C px 6 0.539253 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.048577D-01
MO Center= 6.0D-01, -3.6D-01, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.702629 1 Cl s 110 2.039595 5 H s
94 -1.883085 4 S s 49 -1.717017 2 C s
50 1.419586 2 C px 92 -0.765218 4 S py
97 -0.678077 4 S pz 23 0.591749 1 Cl px
93 0.518827 4 S pz 109 -0.435208 5 H s
Vector 45 Occ=0.000000D+00 E= 5.265540D-01
MO Center= 1.7D-01, -3.4D-02, -2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.542788 2 C s 22 -4.338361 1 Cl s
94 -3.858903 4 S s 65 -2.889420 3 H s
51 2.519924 2 C py 66 -2.435009 3 H s
110 -2.318268 5 H s 23 -1.789702 1 Cl px
93 -1.785573 4 S pz 111 1.588267 5 H s
Vector 46 Occ=0.000000D+00 E= 5.416017D-01
MO Center= 1.3D-01, -4.8D-01, -4.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.557553 2 C s 94 -1.929979 4 S s
110 1.853979 5 H s 92 -1.147111 4 S py
19 -1.120495 1 Cl px 22 -1.095691 1 Cl s
51 1.033901 2 C py 93 0.985849 4 S pz
97 -0.866073 4 S pz 65 -0.731692 3 H s
Vector 47 Occ=0.000000D+00 E= 5.646309D-01
MO Center= -7.1D-01, 1.6D-01, 5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.691116 2 C s 94 -3.185199 4 S s
22 -2.237456 1 Cl s 51 2.128860 2 C py
66 -1.805295 3 H s 65 -1.765446 3 H s
111 1.736332 5 H s 93 -1.555860 4 S pz
110 -1.300319 5 H s 96 -1.289667 4 S py
Vector 48 Occ=0.000000D+00 E= 5.710645D-01
MO Center= -1.1D+00, -1.3D-01, 5.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.341775 2 C s 19 1.833056 1 Cl px
45 -1.638653 2 C s 23 -1.131505 1 Cl px
93 1.029515 4 S pz 110 1.022515 5 H s
94 -0.990068 4 S s 97 -0.876413 4 S pz
51 0.737009 2 C py 65 -0.597985 3 H s
Vector 49 Occ=0.000000D+00 E= 5.925218D-01
MO Center= -1.1D+00, 3.0D-02, 4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.065826 2 C s 94 -1.644021 4 S s
48 1.546582 2 C pz 52 -1.544941 2 C pz
21 -1.281417 1 Cl pz 25 1.231543 1 Cl pz
78 1.071951 4 S s 97 -1.017786 4 S pz
93 0.888198 4 S pz 19 -0.843882 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.127851D-01
MO Center= -1.3D+00, 2.5D-01, 8.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.000962 1 Cl py 49 1.494066 2 C s
24 -1.186526 1 Cl py 17 -0.885351 1 Cl py
22 -0.750466 1 Cl s 23 -0.606314 1 Cl px
46 -0.492314 2 C px 51 0.485805 2 C py
110 0.441950 5 H s 78 -0.427425 4 S s
Vector 51 Occ=0.000000D+00 E= 6.196813D-01
MO Center= -1.1D+00, 1.3D-01, 7.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.318188 4 S s 65 -1.018523 3 H s
45 0.958228 2 C s 21 -0.822320 1 Cl pz
66 -0.782068 3 H s 52 0.771744 2 C pz
51 0.766614 2 C py 20 0.671785 1 Cl py
78 -0.615061 4 S s 97 0.598092 4 S pz
Vector 52 Occ=0.000000D+00 E= 6.248837D-01
MO Center= -1.0D+00, -1.7D-02, 6.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.676563 5 H s 110 -1.534295 5 H s
21 -1.443701 1 Cl pz 66 -1.304365 3 H s
93 -1.245699 4 S pz 97 1.098024 4 S pz
25 0.955381 1 Cl pz 92 0.799958 4 S py
96 -0.730398 4 S py 18 0.667613 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.520172D-01
MO Center= -5.8D-01, -1.9D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.873657 4 S s 22 -2.326036 1 Cl s
49 2.087196 2 C s 46 -1.334914 2 C px
19 -1.239812 1 Cl px 111 -1.225791 5 H s
65 -0.985636 3 H s 66 -0.895707 3 H s
93 0.879133 4 S pz 51 0.840329 2 C py
Vector 54 Occ=0.000000D+00 E= 6.832921D-01
MO Center= 2.3D-01, -2.1D-01, 8.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.890121 2 C s 65 -2.967281 3 H s
94 -2.970642 4 S s 51 1.974822 2 C py
45 1.962624 2 C s 22 -1.880528 1 Cl s
66 -1.824234 3 H s 48 -1.346525 2 C pz
93 -1.337343 4 S pz 96 -1.135220 4 S py
Vector 55 Occ=0.000000D+00 E= 7.183372D-01
MO Center= 4.1D-01, -1.7D-01, -5.2D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.449189 4 S s 49 -4.007095 2 C s
65 2.391296 3 H s 78 -2.109482 4 S s
47 -1.609792 2 C py 48 -1.442533 2 C pz
52 1.414412 2 C pz 66 -1.400595 3 H s
45 -1.286054 2 C s 97 1.281562 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.369551D-01
MO Center= 6.4D-01, -6.1D-02, 7.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.909678 2 C s 65 -4.254479 3 H s
45 2.334841 2 C s 46 2.009828 2 C px
94 -1.878796 4 S s 22 -1.574453 1 Cl s
47 1.518738 2 C py 48 1.399418 2 C pz
52 -1.363900 2 C pz 78 -1.124339 4 S s
Vector 57 Occ=0.000000D+00 E= 7.755875D-01
MO Center= -5.4D-01, -1.7D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.690533 4 S s 48 1.493598 2 C pz
46 -1.440419 2 C px 22 -1.292285 1 Cl s
93 1.052245 4 S pz 19 -0.876882 1 Cl px
21 -0.854557 1 Cl pz 47 0.686900 2 C py
66 0.686549 3 H s 25 0.600873 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.203745D-01
MO Center= 3.5D-01, -1.1D+00, 6.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.133362 2 C s 22 -2.889129 1 Cl s
78 -2.160243 4 S s 47 1.835122 2 C py
94 -1.831124 4 S s 97 -1.581190 4 S pz
111 -1.248763 5 H s 92 -1.221177 4 S py
96 1.179202 4 S py 48 -1.014404 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.353842D-01
MO Center= -6.0D-01, -1.2D-01, 7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.043912 1 Cl s 94 -1.987796 4 S s
50 1.803074 2 C px 45 -1.400001 2 C s
46 -1.122047 2 C px 97 -1.009346 4 S pz
78 0.948491 4 S s 6 -0.932915 1 Cl s
52 -0.748761 2 C pz 19 0.638851 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.663284D-01
MO Center= 4.1D-01, -3.7D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.744557 4 S s 94 -2.423420 4 S s
47 1.979838 2 C py 66 1.831036 3 H s
64 -1.570072 3 H s 48 1.496770 2 C pz
77 -1.279021 4 S s 51 -1.198366 2 C py
49 -1.044282 2 C s 109 -0.992666 5 H s
Vector 61 Occ=0.000000D+00 E= 8.929562D-01
MO Center= 6.4D-01, 6.2D-02, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.085851 4 S s 65 -0.964297 3 H s
45 0.772310 2 C s 47 0.690396 2 C py
117 -0.653777 5 H pz 93 0.583055 4 S pz
22 -0.565155 1 Cl s 49 0.560306 2 C s
109 0.538351 5 H s 92 -0.527493 4 S py
Vector 62 Occ=0.000000D+00 E= 9.242720D-01
MO Center= 5.0D-01, 1.4D-02, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.478443 4 S s 78 -1.414829 4 S s
45 1.359883 2 C s 46 1.059976 2 C px
22 -0.987231 1 Cl s 115 0.810069 5 H px
49 -0.802368 2 C s 50 -0.691805 2 C px
96 0.644146 4 S py 52 0.638587 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.587752D-01
MO Center= 6.9D-01, -6.5D-01, -6.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.020414 2 C s 78 -3.058114 4 S s
94 -1.736093 4 S s 77 1.545306 4 S s
52 -1.223368 2 C pz 65 -0.856536 3 H s
111 -0.847600 5 H s 110 0.820423 5 H s
66 -0.724413 3 H s 92 -0.716917 4 S py
Vector 64 Occ=0.000000D+00 E= 9.802188D-01
MO Center= 3.6D-01, -9.1D-03, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.680899 2 C s 45 -1.627687 2 C s
94 -1.544255 4 S s 78 1.464590 4 S s
64 0.939805 3 H s 115 0.808246 5 H px
46 -0.766269 2 C px 51 0.723003 2 C py
66 -0.715722 3 H s 96 -0.669839 4 S py
Vector 65 Occ=0.000000D+00 E= 1.058016D+00
MO Center= 5.6D-01, -3.5D-01, -3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.109863 2 C s 45 -4.092242 2 C s
94 -2.929602 4 S s 78 2.121037 4 S s
22 -2.093047 1 Cl s 64 1.749502 3 H s
51 1.404623 2 C py 66 -1.314877 3 H s
92 1.230369 4 S py 96 -1.097464 4 S py
Vector 66 Occ=0.000000D+00 E= 1.070395D+00
MO Center= -8.7D-02, -3.7D-01, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.211394 2 C s 22 -3.706203 1 Cl s
94 3.523617 4 S s 78 -2.835754 4 S s
97 1.472258 4 S pz 48 -1.418613 2 C pz
50 -1.361280 2 C px 64 -1.219366 3 H s
41 -1.206091 2 C s 6 1.126855 1 Cl s
Vector 67 Occ=0.000000D+00 E= 1.197855D+00
MO Center= -3.8D-02, -2.9D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.435951 1 Cl s 6 1.393142 1 Cl s
48 1.053437 2 C pz 5 -0.950576 1 Cl s
45 -0.715030 2 C s 46 0.685318 2 C px
47 -0.677106 2 C py 50 -0.678100 2 C px
61 0.638916 2 C d 1 23 -0.618004 1 Cl px
Vector 68 Occ=0.000000D+00 E= 1.235026D+00
MO Center= -1.7D-01, -2.2D-01, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.952310 2 C s 22 -2.522293 1 Cl s
64 2.153318 3 H s 45 -1.819862 2 C s
6 1.627714 1 Cl s 5 -1.504289 1 Cl s
23 -1.123321 1 Cl px 58 -0.968115 2 C d -2
46 -0.872716 2 C px 51 0.842456 2 C py
Vector 69 Occ=0.000000D+00 E= 1.292064D+00
MO Center= 3.6D-01, -2.1D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.447337 2 C s 45 2.161138 2 C s
22 -1.462644 1 Cl s 78 -1.405849 4 S s
47 1.199481 2 C py 65 -1.119059 3 H s
61 1.002096 2 C d 1 62 -0.985256 2 C d 2
48 -0.887354 2 C pz 72 0.840071 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.340258D+00
MO Center= 2.9D-01, -5.0D-02, 3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.567261 2 C s 78 -2.109778 4 S s
6 -1.678166 1 Cl s 49 1.457109 2 C s
65 -1.428396 3 H s 72 1.167222 3 H pz
89 -1.101475 4 S py 116 -0.998830 5 H py
5 0.947215 1 Cl s 48 -0.904244 2 C pz
Vector 71 Occ=0.000000D+00 E= 1.384196D+00
MO Center= 1.2D-01, -4.2D-01, 7.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.330173 2 C s 78 -3.576102 4 S s
48 -2.410323 2 C pz 90 -1.784818 4 S pz
6 -1.621895 1 Cl s 60 1.451251 2 C d 0
93 -1.249826 4 S pz 65 -1.113982 3 H s
66 -0.901694 3 H s 5 0.852223 1 Cl s
Vector 72 Occ=0.000000D+00 E= 1.428218D+00
MO Center= 6.5D-01, 1.6D-01, -9.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.945572 2 C s 110 -2.354158 5 H s
78 2.137882 4 S s 116 2.025771 5 H py
109 -1.649460 5 H s 94 -1.619193 4 S s
45 1.522445 2 C s 89 1.501175 4 S py
6 -1.378402 1 Cl s 104 -1.103115 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.470902D+00
MO Center= -1.3D-01, -3.2D-01, 7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.541408 1 Cl s 46 3.006941 2 C px
48 -2.746178 2 C pz 78 -2.284200 4 S s
94 1.933356 4 S s 47 -1.753078 2 C py
22 -1.721736 1 Cl s 90 -1.578701 4 S pz
60 1.547913 2 C d 0 19 1.534904 1 Cl px
Vector 74 Occ=0.000000D+00 E= 1.618349D+00
MO Center= 6.4D-01, 5.9D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.694783 2 C s 64 -4.352390 3 H s
65 -3.804999 3 H s 45 3.284278 2 C s
94 -2.427313 4 S s 47 2.373769 2 C py
71 2.203869 3 H py 22 -1.930125 1 Cl s
46 1.857495 2 C px 48 1.787981 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837103D+00
MO Center= 7.7D-01, -7.7D-01, -8.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.022482 4 S px 85 -1.696104 4 S px
91 -1.233473 4 S px 49 0.773237 2 C s
90 0.673206 4 S pz 66 -0.645419 3 H s
95 0.638026 4 S px 87 -0.595480 4 S pz
46 -0.509094 2 C px 93 -0.510831 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.896953D+00
MO Center= 7.6D-01, -9.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.940919 4 S py 78 1.989854 4 S s
86 -1.857294 4 S py 109 -1.163632 5 H s
92 -1.130168 4 S py 45 -1.008311 2 C s
48 0.976261 2 C pz 94 -0.770441 4 S s
116 0.588671 5 H py 96 0.522457 4 S py
Vector 77 Occ=0.000000D+00 E= 2.049391D+00
MO Center= 7.5D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.380002 4 S pz 94 -2.595035 4 S s
45 -2.221879 2 C s 78 1.871306 4 S s
48 1.729105 2 C pz 87 -1.726932 4 S pz
49 1.405036 2 C s 88 -1.104057 4 S px
52 -1.083090 2 C pz 109 0.783313 5 H s
Vector 78 Occ=0.000000D+00 E= 2.306198D+00
MO Center= 5.2D-01, -6.5D-01, -6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.981717 4 S d -2 103 -0.722979 4 S d -2
64 -0.635169 3 H s 49 -0.599389 2 C s
94 0.413604 4 S s 15 -0.403863 1 Cl pz
18 0.390426 1 Cl pz 65 0.337256 3 H s
66 0.338233 3 H s 99 0.315546 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.334064D+00
MO Center= 2.5D-01, -5.7D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.497691 4 S s 102 0.902261 4 S d 2
107 -0.873345 4 S d 2 17 -0.840514 1 Cl py
109 -0.826570 5 H s 14 0.811672 1 Cl py
45 -0.737358 2 C s 89 0.689969 4 S py
20 0.505956 1 Cl py 48 0.482668 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.351442D+00
MO Center= 2.8D-01, -5.8D-01, -5.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.866161 4 S d 1 18 -0.840100 1 Cl pz
15 0.807082 1 Cl pz 106 -0.762601 4 S d 1
21 0.525288 1 Cl pz 78 -0.505486 4 S s
100 -0.368492 4 S d 0 45 0.341719 2 C s
9 -0.322298 1 Cl pz 25 -0.320150 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.411387D+00
MO Center= -1.0D+00, -8.9D-02, 3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.716403 1 Cl py 14 1.563801 1 Cl py
20 0.997980 1 Cl py 78 -0.759158 4 S s
18 0.717345 1 Cl pz 15 -0.657073 1 Cl pz
8 -0.611356 1 Cl py 24 -0.516215 1 Cl py
45 0.515934 2 C s 21 -0.430907 1 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.424913D+00
MO Center= -8.4D-02, -3.4D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.929718 1 Cl pz 94 -0.868170 4 S s
15 0.847834 1 Cl pz 104 -0.800314 4 S d -1
45 0.691461 2 C s 109 -0.692860 5 H s
99 0.684974 4 S d -1 49 0.644460 2 C s
17 -0.612013 1 Cl py 21 0.582415 1 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.430572D+00
MO Center= -6.2D-01, -1.7D-01, 7.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.223684 1 Cl pz 15 -1.102958 1 Cl pz
16 1.075047 1 Cl px 13 -0.913421 1 Cl px
109 -0.912340 5 H s 104 -0.811689 4 S d -1
21 -0.724500 1 Cl pz 99 0.605785 4 S d -1
19 -0.479862 1 Cl px 9 0.428736 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.490732D+00
MO Center= -1.3D+00, 5.8D-02, 6.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.337050 1 Cl px 13 -1.081428 1 Cl px
46 0.967363 2 C px 28 -0.780430 1 Cl d 0
64 -0.696050 3 H s 6 0.548208 1 Cl s
19 -0.540842 1 Cl px 50 -0.532346 2 C px
45 0.474747 2 C s 33 0.471794 1 Cl d 0
Vector 85 Occ=0.000000D+00 E= 2.496169D+00
MO Center= -1.4D+00, 1.3D-01, 7.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.099945 2 C s 27 -0.984738 1 Cl d -1
94 -0.856189 4 S s 22 -0.739296 1 Cl s
65 -0.708448 3 H s 32 0.643988 1 Cl d -1
51 0.446901 2 C py 29 0.383501 1 Cl d 1
64 0.353613 3 H s 66 -0.334899 3 H s
Vector 86 Occ=0.000000D+00 E= 2.513306D+00
MO Center= -4.8D-01, -2.2D-01, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.001849 4 S s 46 0.993637 2 C px
90 -0.997855 4 S pz 105 -0.944901 4 S d 0
16 0.899010 1 Cl px 45 0.901126 2 C s
22 -0.704715 1 Cl s 13 -0.697649 1 Cl px
18 -0.685482 1 Cl pz 100 0.679304 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.587932D+00
MO Center= -2.4D-01, -2.3D-01, -6.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.887821 5 H s 90 1.723602 4 S pz
94 1.160185 4 S s 45 -1.029416 2 C s
105 0.933821 4 S d 0 89 -0.892825 4 S py
48 0.842991 2 C pz 64 -0.803923 3 H s
107 0.717664 4 S d 2 22 -0.698561 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.605435D+00
MO Center= -1.4D+00, 1.2D-01, 7.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.397578 2 C s 94 -0.915513 4 S s
26 0.787444 1 Cl d -2 47 0.787234 2 C py
30 0.719864 1 Cl d 2 31 -0.631156 1 Cl d -2
35 -0.593889 1 Cl d 2 45 0.425305 2 C s
65 -0.369949 3 H s 22 -0.325027 1 Cl s
Vector 89 Occ=0.000000D+00 E= 2.622016D+00
MO Center= -1.2D+00, 5.0D-02, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.598772 2 C s 48 -1.214034 2 C pz
78 -1.056431 4 S s 29 0.936492 1 Cl d 1
34 -0.782004 1 Cl d 1 90 -0.760669 4 S pz
66 -0.752623 3 H s 22 -0.696843 1 Cl s
45 0.590700 2 C s 51 0.585992 2 C py
Vector 90 Occ=0.000000D+00 E= 2.709340D+00
MO Center= -7.1D-01, -8.0D-02, 7.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.774216 2 C s 45 1.599570 2 C s
46 -1.170524 2 C px 6 -1.149797 1 Cl s
22 -0.905020 1 Cl s 109 -0.875026 5 H s
90 -0.869164 4 S pz 19 -0.798568 1 Cl px
64 0.729757 3 H s 65 -0.631023 3 H s
Vector 91 Occ=0.000000D+00 E= 2.747955D+00
MO Center= 7.1D-01, 1.0D-01, -9.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.734025 5 H s 78 -2.465310 4 S s
45 2.338320 2 C s 94 1.476478 4 S s
108 -1.390733 5 H s 110 -1.215968 5 H s
64 -1.152923 3 H s 48 -1.004319 2 C pz
89 -0.949134 4 S py 47 0.782348 2 C py
Vector 92 Occ=0.000000D+00 E= 2.856667D+00
MO Center= 5.7D-01, 1.0D-01, 6.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.960761 3 H s 45 -3.194865 2 C s
49 2.472688 2 C s 47 -1.605003 2 C py
109 1.431845 5 H s 63 -1.402366 3 H s
51 1.086866 2 C py 66 -1.080479 3 H s
71 -0.944938 3 H py 90 0.822308 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.065711D+00
MO Center= 2.1D-01, -4.6D-01, 6.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.994708 2 C s 49 -2.514475 2 C s
64 -2.312377 3 H s 78 -2.230690 4 S s
90 -1.946506 4 S pz 94 1.789925 4 S s
43 1.451397 2 C py 6 -1.097092 1 Cl s
44 -1.098094 2 C pz 16 -0.835852 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.253539D+00
MO Center= -5.1D-02, -3.5D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.489732 1 Cl s 42 1.467253 2 C px
16 1.338989 1 Cl px 64 -1.034419 3 H s
38 -0.940128 2 C px 46 0.910825 2 C px
13 -0.831696 1 Cl px 78 -0.784912 4 S s
90 -0.781149 4 S pz 31 -0.588110 1 Cl d -2
Vector 95 Occ=0.000000D+00 E= 3.310583D+00
MO Center= 3.3D-01, -3.9D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.460930 3 H s 45 -1.069749 2 C s
49 0.882360 2 C s 44 -0.846768 2 C pz
43 -0.795196 2 C py 58 -0.678277 2 C d -2
59 -0.671149 2 C d -1 61 0.572045 2 C d 1
47 -0.548123 2 C py 54 0.526257 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.431429D+00
MO Center= 3.0D-01, -3.9D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.208987 3 H s 43 -1.697550 2 C py
44 -1.604528 2 C pz 45 -1.316117 2 C s
71 -1.248972 3 H py 42 -1.205700 2 C px
65 1.006217 3 H s 90 -0.860707 4 S pz
40 0.796861 2 C pz 39 0.786703 2 C py
Vector 97 Occ=0.000000D+00 E= 3.498133D+00
MO Center= 2.8D-01, -4.9D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.557930 2 C s 64 1.966392 3 H s
58 -0.855153 2 C d -2 45 -0.844702 2 C s
94 -0.732344 4 S s 22 -0.697423 1 Cl s
66 -0.691574 3 H s 48 -0.676172 2 C pz
47 -0.655124 2 C py 46 -0.640546 2 C px
Vector 98 Occ=0.000000D+00 E= 3.532665D+00
MO Center= 1.5D-01, -4.7D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.148610 3 H s 49 1.040719 2 C s
57 -0.884413 2 C d 2 90 -0.763973 4 S pz
62 0.715974 2 C d 2 44 -0.666379 2 C pz
16 0.596102 1 Cl px 43 -0.584213 2 C py
48 -0.548236 2 C pz 45 -0.534609 2 C s
Vector 99 Occ=0.000000D+00 E= 3.573742D+00
MO Center= 2.3D-01, -5.3D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.236752 3 H s 56 0.958006 2 C d 1
45 -0.673257 2 C s 61 -0.635534 2 C d 1
59 -0.581296 2 C d -1 46 -0.567627 2 C px
54 0.550045 2 C d -1 48 -0.533552 2 C pz
43 -0.488137 2 C py 88 0.406942 4 S px
Vector 100 Occ=0.000000D+00 E= 3.712816D+00
MO Center= 2.8D-01, -5.1D-01, 7.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.614323 4 S s 6 -1.270066 1 Cl s
48 1.276355 2 C pz 60 -1.186102 2 C d 0
46 -1.130042 2 C px 55 0.961294 2 C d 0
94 -0.890776 4 S s 47 0.779790 2 C py
16 -0.706271 1 Cl px 64 -0.695533 3 H s
Vector 101 Occ=0.000000D+00 E= 3.861704D+00
MO Center= 9.1D-01, 4.8D-01, -1.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.176130 5 H px 115 -0.764578 5 H px
114 0.401522 5 H pz 22 -0.373303 1 Cl s
117 -0.262595 5 H pz 91 0.260534 4 S px
49 0.224207 2 C s 46 -0.167825 2 C px
45 -0.166838 2 C s 50 -0.167481 2 C px
Vector 102 Occ=0.000000D+00 E= 3.916819D+00
MO Center= 8.9D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.190990 2 C s 114 0.839877 5 H pz
22 -0.792493 1 Cl s 113 0.785371 5 H py
116 -0.643157 5 H py 78 -0.600114 4 S s
65 -0.492179 3 H s 117 -0.493474 5 H pz
45 0.436991 2 C s 51 0.416991 2 C py
Vector 103 Occ=0.000000D+00 E= 4.030770D+00
MO Center= 8.8D-01, 4.4D-01, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.687499 4 S s 116 1.033650 5 H py
113 -0.980162 5 H py 110 -0.927046 5 H s
117 -0.633246 5 H pz 114 0.627670 5 H pz
89 0.596386 4 S py 48 0.577147 2 C pz
45 -0.483101 2 C s 69 0.472561 3 H pz
Vector 104 Occ=0.000000D+00 E= 4.104058D+00
MO Center= 7.1D-01, 1.7D-01, 1.0D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.516148 2 C s 67 -0.949854 3 H px
70 0.928995 3 H px 94 -0.844367 4 S s
68 0.659770 3 H py 47 0.600513 2 C py
65 -0.468290 3 H s 46 -0.445088 2 C px
71 -0.435846 3 H py 62 -0.421785 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.144829D+00
MO Center= 7.4D-01, 2.1D-01, 5.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.803826 2 C s 22 -1.390959 1 Cl s
72 0.981097 3 H pz 69 -0.942050 3 H pz
65 -0.748392 3 H s 110 -0.654469 5 H s
94 -0.565527 4 S s 114 0.526264 5 H pz
51 0.520878 2 C py 117 -0.518856 5 H pz
Vector 106 Occ=0.000000D+00 E= 4.838950D+00
MO Center= 6.1D-01, 1.3D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.559391 2 C s 65 -1.633503 3 H s
94 -1.093077 4 S s 45 1.066004 2 C s
68 -0.946761 3 H py 22 -0.848260 1 Cl s
67 -0.618683 3 H px 47 0.552779 2 C py
69 -0.555294 3 H pz 71 0.554166 3 H py
Vector 107 Occ=0.000000D+00 E= 7.941153D+00
MO Center= 7.8D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.002385 4 S s 75 -2.550270 4 S s
77 -1.846705 4 S s 78 0.836616 4 S s
49 -0.782817 2 C s 111 0.477677 5 H s
74 0.453158 4 S s 94 -0.424729 4 S s
96 -0.333412 4 S py 64 0.331328 3 H s
Vector 108 Occ=0.000000D+00 E= 9.782513D+00
MO Center= -1.6D+00, 1.9D-01, 8.3D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180158 1 Cl s 3 -2.671540 1 Cl s
5 -2.045888 1 Cl s 6 1.715957 1 Cl s
22 -1.367997 1 Cl s 94 0.835554 4 S s
45 -0.674495 2 C s 23 -0.569493 1 Cl px
50 -0.572223 2 C px 2 0.480569 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728261D+01
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.297291 4 S px 79 -1.139153 4 S px
85 -0.906845 4 S px 88 0.585256 4 S px
84 0.467644 4 S pz 81 -0.410624 4 S pz
87 -0.327392 4 S pz 91 -0.328637 4 S px
49 0.257037 2 C s 90 0.212054 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734396D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385360 4 S py 80 -1.210534 4 S py
86 -1.007049 4 S py 89 0.813891 4 S py
78 0.374985 4 S s 92 -0.309831 4 S py
45 -0.288579 2 C s 109 -0.264154 5 H s
49 -0.203752 2 C s 96 0.175710 4 S py
Vector 111 Occ=0.000000D+00 E= 1.753670D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.328024 4 S pz 90 1.180788 4 S pz
81 -1.143104 4 S pz 87 -1.073729 4 S pz
45 -1.020207 2 C s 94 -0.789346 4 S s
78 0.743622 4 S s 48 0.537097 2 C pz
49 0.505967 2 C s 82 -0.475781 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356637D+01
MO Center= 2.6D-01, -5.5D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205077 2 C s 36 2.030526 2 C s
41 0.666022 2 C s 49 0.643056 2 C s
64 -0.597956 3 H s 94 -0.438666 4 S s
48 0.231768 2 C pz 43 0.225977 2 C py
46 0.217818 2 C px 71 0.217575 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586244D+01
MO Center= -1.6D+00, 1.8D-01, 8.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.071622 1 Cl py 8 3.042211 1 Cl py
14 -2.162471 1 Cl py 12 -1.295198 1 Cl pz
9 -1.282768 1 Cl pz 17 1.131275 1 Cl py
15 0.911561 1 Cl pz 10 0.861171 1 Cl px
7 0.852897 1 Cl px 13 -0.606406 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592313D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.166273 1 Cl pz 9 3.137680 1 Cl pz
15 -2.238928 1 Cl pz 18 1.188736 1 Cl pz
11 1.114377 1 Cl py 8 1.104294 1 Cl py
10 0.788241 1 Cl px 14 -0.787818 1 Cl py
7 0.781220 1 Cl px 21 -0.575100 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.667607D+01
MO Center= -1.5D+00, 1.7D-01, 8.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.303599 1 Cl px 10 3.310046 1 Cl px
13 -2.487293 1 Cl px 16 1.591479 1 Cl px
8 -1.108738 1 Cl py 11 -1.110852 1 Cl py
14 0.835255 1 Cl py 6 0.775777 1 Cl s
45 -0.611399 2 C s 46 0.541434 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884486D+02
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880491 4 S s 73 -1.538455 4 S s
75 -1.363768 4 S s 76 0.906920 4 S s
77 -0.400910 4 S s 78 0.196140 4 S s
49 -0.181004 2 C s 111 0.104388 5 H s
94 -0.102339 4 S s 22 0.083303 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150795D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918310 1 Cl s 1 -1.542225 1 Cl s
3 -1.454756 1 Cl s 4 0.992390 1 Cl s
5 -0.462556 1 Cl s 6 0.380600 1 Cl s
22 -0.312893 1 Cl s 94 0.190031 4 S s
45 -0.145861 2 C s 50 -0.132005 2 C px
center of mass
--------------
x = -0.57498560 y = -0.56352800 z = 0.17813773
moments of inertia (a.u.)
------------------
277.947428861420 133.851250540315 228.313837426485
133.851250540315 569.425016786320 -89.392235720704
228.313837426485 -89.392235720704 412.391827621947
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.552402 10.393624 10.393624 -20.234846
1 0 1 0 1.107368 11.699372 11.699372 -22.291377
1 0 0 1 -0.458982 -3.268003 -3.268003 6.077024
2 2 0 0 -34.002670 -110.898033 -110.898033 187.793395
2 1 1 0 2.254604 27.222342 27.222342 -52.190079
2 1 0 1 2.911076 59.952108 59.952108 -116.993140
2 0 2 0 -31.403302 -37.497663 -37.497663 43.592025
2 0 1 1 0.598405 -19.538879 -19.538879 39.676162
2 0 0 2 -32.695209 -74.262718 -74.262718 115.830228
Line search:
step= 1.00 grad=-2.1D-05 hess= 2.8D-06 energy= -897.315632 mode=downhill
new step= 3.62 predicted energy= -897.315652
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.55849085 0.18014807 0.83079754
2 C 6.0000 0.24983994 -0.55267150 0.72928036
3 H 1.0000 0.79003747 0.27664036 1.20758976
4 S 16.0000 0.77886100 -0.76677498 -0.92615672
5 H 1.0000 0.92036317 0.47258220 -1.58868338
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 123.6822446113
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-20.4527464796 -22.2471561768 6.2354139367
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 393.7
Time prior to 1st pass: 393.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3155988183 -1.02D+03 4.19D-04 2.38D-04 394.4
d= 0,ls=0.0,diis 2 -897.3156469123 -4.81D-05 1.75D-04 3.49D-05 395.2
d= 0,ls=0.0,diis 3 -897.3156364904 1.04D-05 1.84D-04 1.05D-04 395.9
d= 0,ls=0.0,diis 4 -897.3156506733 -1.42D-05 4.73D-05 6.16D-06 396.6
d= 0,ls=0.0,diis 5 -897.3156516845 -1.01D-06 6.33D-06 7.92D-08 397.4
d= 0,ls=0.0,diis 6 -897.3156516940 -9.54D-09 1.46D-06 1.93D-08 398.1
Total DFT energy = -897.315651694026
One electron energy = -1492.808941769641
Coulomb energy = 531.602921563532
Exchange-Corr. energy = -59.791876099185
Nuclear repulsion energy = 123.682244611267
Numeric. integr. density = 42.000003264122
Total iterative time = 4.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004764D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785607D+01
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.726134D+00
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563346 2 C s 37 0.462722 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968221D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610462 1 Cl s 3 0.496129 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062158 1 Cl s 6 -0.028483 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.489087D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593010 4 S s 75 0.515685 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057355 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793299D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.136468 1 Cl px 8 -0.469618 1 Cl py
10 0.306586 1 Cl px 11 -0.126688 1 Cl py
9 -0.072372 1 Cl pz 13 0.050425 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.784943D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.197693 1 Cl pz 12 0.323024 1 Cl pz
8 0.231843 1 Cl py 7 0.172073 1 Cl px
11 0.062529 1 Cl py 15 0.052772 1 Cl pz
10 0.046409 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.784686D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.115119 1 Cl py 7 0.442991 1 Cl px
11 0.300751 1 Cl py 9 -0.279506 1 Cl pz
10 0.119477 1 Cl px 12 -0.075384 1 Cl pz
14 0.049117 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512383D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.537069 4 S pz 83 -0.428592 4 S py
81 0.287027 4 S pz 80 -0.228981 4 S py
82 -0.164866 4 S px 79 -0.088113 4 S px
87 0.047753 4 S pz 86 -0.037507 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506415D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.556518 4 S py 84 0.376777 4 S pz
80 0.297472 4 S py 82 -0.218524 4 S px
81 0.201464 4 S pz 79 -0.116823 4 S px
86 0.048259 4 S py 87 0.033233 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501486D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651706 4 S px 79 0.348443 4 S px
84 0.262423 4 S pz 81 0.140317 4 S pz
83 0.078186 4 S py 85 0.055818 4 S px
80 0.041808 4 S py
Vector 12 Occ=2.000000D+00 E=-5.517999D-01
MO Center= -7.8D-01, -7.0D-02, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.480639 1 Cl s 6 0.456489 1 Cl s
4 -0.320459 1 Cl s 77 0.235485 4 S s
41 0.215908 2 C s 3 -0.174012 1 Cl s
78 0.145338 4 S s 76 -0.133789 4 S s
2 0.085771 1 Cl s 37 -0.081123 2 C s
Vector 13 Occ=2.000000D+00 E=-4.900241D-01
MO Center= 6.2D-02, -3.5D-01, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.500197 4 S s 5 -0.347256 1 Cl s
6 -0.327047 1 Cl s 78 0.304431 4 S s
76 -0.278766 4 S s 4 0.227094 1 Cl s
75 -0.165409 4 S s 41 0.142786 2 C s
3 0.123339 1 Cl s 45 0.081081 2 C s
Vector 14 Occ=2.000000D+00 E=-3.369591D-01
MO Center= 3.2D-01, -2.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.355688 2 C s 77 -0.293856 4 S s
45 0.247356 2 C s 78 -0.222906 4 S s
6 -0.188738 1 Cl s 5 -0.179901 1 Cl s
76 0.159339 4 S s 90 0.158519 4 S pz
64 0.147680 3 H s 37 -0.129268 2 C s
Vector 15 Occ=2.000000D+00 E=-2.103676D-01
MO Center= 5.4D-01, -3.1D-01, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.242177 4 S pz 89 -0.219129 4 S py
109 -0.177908 5 H s 44 -0.152116 2 C pz
43 -0.135723 2 C py 64 -0.129519 3 H s
87 0.129324 4 S pz 86 -0.117105 4 S py
108 -0.117179 5 H s 110 -0.107565 5 H s
Vector 16 Occ=2.000000D+00 E=-1.613776D-01
MO Center= -6.1D-01, -9.5D-02, 6.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.319857 1 Cl px 42 -0.224873 2 C px
7 -0.204817 1 Cl px 17 -0.198070 1 Cl py
19 0.165990 1 Cl px 46 -0.151398 2 C px
13 0.149631 1 Cl px 38 -0.143678 2 C px
88 -0.133782 4 S px 8 0.125249 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.185782D-01
MO Center= 1.4D-01, -5.4D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.304327 4 S py 78 -0.246415 4 S s
18 -0.241650 1 Cl pz 90 0.180151 4 S pz
77 -0.164527 4 S s 86 0.161211 4 S py
44 -0.152133 2 C pz 9 0.150345 1 Cl pz
21 -0.142417 1 Cl pz 92 0.130435 4 S py
Vector 18 Occ=2.000000D+00 E=-8.430610D-02
MO Center= -1.1D+00, -1.7D-02, 5.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.415822 1 Cl py 20 0.271930 1 Cl py
8 -0.257556 1 Cl py 16 0.226537 1 Cl px
14 0.190215 1 Cl py 19 0.150810 1 Cl px
89 -0.149343 4 S py 78 0.146358 4 S s
7 -0.143126 1 Cl px 18 -0.138885 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.418770D-02
MO Center= -1.0D+00, -1.0D-02, 5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.443685 1 Cl pz 21 0.308909 1 Cl pz
9 -0.275552 1 Cl pz 15 0.205871 1 Cl pz
17 0.166038 1 Cl py 90 0.166206 4 S pz
89 0.138571 4 S py 16 0.136662 1 Cl px
20 0.115379 1 Cl py 64 -0.106705 3 H s
Vector 20 Occ=2.000000D+00 E=-3.065480D-02
MO Center= 4.6D-01, -5.8D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497491 4 S px 91 0.310106 4 S px
85 0.239287 4 S px 16 0.182156 1 Cl px
90 0.178458 4 S pz 49 -0.170026 2 C s
82 -0.167083 4 S px 18 -0.131501 1 Cl pz
19 0.122550 1 Cl px 93 0.117436 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.268699D-02
MO Center= 9.2D-02, -5.3D-01, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.362444 2 C s 47 -0.285181 2 C py
43 -0.263504 2 C py 51 -0.248416 2 C py
110 0.242335 5 H s 111 0.233534 5 H s
49 -0.217398 2 C s 17 0.213514 1 Cl py
22 0.213384 1 Cl s 78 -0.209089 4 S s
Vector 22 Occ=0.000000D+00 E= 1.098438D-01
MO Center= 1.3D+00, 8.8D-01, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.572096 5 H s 94 2.393560 4 S s
66 -1.137984 3 H s 96 0.933665 4 S py
49 0.776244 2 C s 22 -0.440670 1 Cl s
52 0.357297 2 C pz 51 0.217035 2 C py
45 0.206890 2 C s 95 -0.199929 4 S px
Vector 23 Occ=0.000000D+00 E= 1.270647D-01
MO Center= 1.0D+00, 8.9D-02, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.356189 2 C s 94 -3.397979 4 S s
66 -2.858420 3 H s 111 1.423819 5 H s
22 -1.291112 1 Cl s 51 1.149521 2 C py
96 -0.877909 4 S py 97 -0.865579 4 S pz
23 -0.613851 1 Cl px 52 -0.559354 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.397242D-01
MO Center= -1.1D+00, 5.8D-01, 9.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.152809 3 H s 22 -1.720862 1 Cl s
94 1.677675 4 S s 50 -1.582129 2 C px
23 -1.234827 1 Cl px 111 -1.018916 5 H s
49 -0.672231 2 C s 24 0.648563 1 Cl py
96 0.376657 4 S py 95 0.320767 4 S px
Vector 25 Occ=0.000000D+00 E= 1.568082D-01
MO Center= 1.3D+00, -5.1D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.196219 2 C s 66 2.038085 3 H s
22 2.007415 1 Cl s 97 -1.752673 4 S pz
111 -1.744697 5 H s 95 1.191224 4 S px
51 -1.111793 2 C py 23 0.975288 1 Cl px
50 0.642245 2 C px 92 0.627003 4 S py
Vector 26 Occ=0.000000D+00 E= 1.676806D-01
MO Center= -4.8D-01, -1.0D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.522274 4 S s 95 -1.356276 4 S px
52 1.306581 2 C pz 96 -1.112825 4 S py
66 -1.083731 3 H s 49 -0.845009 2 C s
92 0.736047 4 S py 23 -0.701702 1 Cl px
51 0.570826 2 C py 111 0.451667 5 H s
Vector 27 Occ=0.000000D+00 E= 1.798680D-01
MO Center= 1.2D+00, -1.1D+00, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.134279 4 S s 97 3.772838 4 S pz
49 -2.947929 2 C s 66 -2.874206 3 H s
111 2.107478 5 H s 52 1.980404 2 C pz
96 -1.264116 4 S py 51 1.184530 2 C py
50 -0.850482 2 C px 22 -0.594238 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.978314D-01
MO Center= 4.1D-01, -5.8D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.529710 4 S s 49 4.274770 2 C s
52 -2.045110 2 C pz 22 -1.870350 1 Cl s
96 -1.851876 4 S py 66 1.332293 3 H s
110 0.995228 5 H s 51 0.952916 2 C py
97 -0.758502 4 S pz 50 -0.619905 2 C px
Vector 29 Occ=0.000000D+00 E= 2.093361D-01
MO Center= -8.2D-01, 1.4D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.699009 2 C s 111 -2.060196 5 H s
22 -1.676050 1 Cl s 23 -1.289909 1 Cl px
95 1.152501 4 S px 50 -1.098415 2 C px
25 0.954742 1 Cl pz 94 0.921988 4 S s
96 0.824611 4 S py 78 -0.773030 4 S s
Vector 30 Occ=0.000000D+00 E= 2.119761D-01
MO Center= -1.4D+00, 2.4D-02, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.456367 2 C s 24 1.248817 1 Cl py
94 -1.216059 4 S s 25 -0.959228 1 Cl pz
95 0.875685 4 S px 97 -0.745333 4 S pz
111 -0.645837 5 H s 20 -0.621972 1 Cl py
23 -0.605176 1 Cl px 22 -0.559726 1 Cl s
Vector 31 Occ=0.000000D+00 E= 2.167546D-01
MO Center= -7.9D-01, 5.9D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.470929 5 H s 94 -1.339527 4 S s
66 -1.178631 3 H s 96 -1.150330 4 S py
24 1.134685 1 Cl py 23 0.892514 1 Cl px
97 0.823033 4 S pz 25 0.732593 1 Cl pz
78 0.631574 4 S s 52 0.539590 2 C pz
Vector 32 Occ=0.000000D+00 E= 2.269820D-01
MO Center= 4.7D-01, -2.7D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.086127 2 C s 94 -8.233996 4 S s
22 -3.923940 1 Cl s 111 3.242940 5 H s
96 -2.601288 4 S py 51 2.401700 2 C py
52 -2.352028 2 C pz 50 -1.460178 2 C px
23 -1.421509 1 Cl px 95 1.092222 4 S px
Vector 33 Occ=0.000000D+00 E= 2.346985D-01
MO Center= 5.3D-01, -5.7D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.367944 4 S s 52 3.211593 2 C pz
111 -2.433373 5 H s 66 -2.029917 3 H s
50 -1.693669 2 C px 49 -1.645735 2 C s
93 1.570381 4 S pz 51 1.390604 2 C py
96 1.238885 4 S py 22 -1.203115 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.489200D-01
MO Center= 1.4D-01, -5.6D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.161672 2 C s 94 -8.610352 4 S s
111 2.510009 5 H s 96 -2.384708 4 S py
66 -2.112691 3 H s 50 2.052490 2 C px
51 2.009873 2 C py 97 -1.840596 4 S pz
23 -1.230931 1 Cl px 110 1.178059 5 H s
Vector 35 Occ=0.000000D+00 E= 2.521974D-01
MO Center= -4.8D-01, -5.2D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.837190 2 C s 94 -4.837821 4 S s
22 -2.749616 1 Cl s 50 -2.648770 2 C px
66 2.026539 3 H s 95 1.732647 4 S px
25 -1.689724 1 Cl pz 97 -1.069345 4 S pz
110 1.014806 5 H s 23 -0.938174 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.780952D-01
MO Center= 3.9D-01, -8.5D-01, 6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.383694 4 S s 66 -4.994618 3 H s
97 4.703222 4 S pz 52 4.424669 2 C pz
51 4.385129 2 C py 49 -3.079756 2 C s
111 2.681452 5 H s 96 -1.952154 4 S py
93 -1.375451 4 S pz 95 -1.135150 4 S px
Vector 37 Occ=0.000000D+00 E= 2.835305D-01
MO Center= 9.9D-01, -1.2D-01, 1.0D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.071762 2 C s 94 -8.371273 4 S s
66 -4.399163 3 H s 22 -3.148672 1 Cl s
52 -2.263567 2 C pz 97 -1.734641 4 S pz
51 1.694076 2 C py 93 -1.388788 4 S pz
45 -0.958765 2 C s 23 -0.942377 1 Cl px
Vector 38 Occ=0.000000D+00 E= 3.143537D-01
MO Center= -7.6D-01, -2.6D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.930151 1 Cl s 94 -8.743481 4 S s
50 5.139706 2 C px 49 -4.825759 2 C s
23 3.895845 1 Cl px 52 -2.668975 2 C pz
97 -2.364325 4 S pz 51 -2.337868 2 C py
24 -1.866230 1 Cl py 66 1.325656 3 H s
Vector 39 Occ=0.000000D+00 E= 3.402349D-01
MO Center= 6.4D-01, -1.2D-03, 4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.361175 2 C s 94 -8.695967 4 S s
65 -4.978409 3 H s 22 -4.702756 1 Cl s
52 -2.719336 2 C pz 51 2.692371 2 C py
97 -2.340247 4 S pz 45 1.629478 2 C s
47 1.387657 2 C py 23 -1.292431 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.522646D-01
MO Center= 7.3D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.004856 2 C s 93 2.090813 4 S pz
92 2.049619 4 S py 22 -2.001360 1 Cl s
96 -1.362488 4 S py 65 -1.345210 3 H s
97 -1.255887 4 S pz 51 1.153044 2 C py
78 0.820591 4 S s 45 -0.796015 2 C s
Vector 41 Occ=0.000000D+00 E= 4.580732D-01
MO Center= 7.0D-01, -1.0D+00, -8.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.336651 4 S s 96 2.606726 4 S py
92 -2.261787 4 S py 49 -2.069587 2 C s
93 1.786032 4 S pz 111 -1.509727 5 H s
52 1.321658 2 C pz 97 -0.729384 4 S pz
89 0.569550 4 S py 110 -0.560360 5 H s
Vector 42 Occ=0.000000D+00 E= 4.661869D-01
MO Center= 8.2D-01, -7.8D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.628287 4 S px 95 -1.836312 4 S px
94 -1.331329 4 S s 88 -0.918645 4 S px
66 0.849939 3 H s 97 -0.776562 4 S pz
50 0.671160 2 C px 22 0.633612 1 Cl s
93 0.573213 4 S pz 65 -0.553964 3 H s
Vector 43 Occ=0.000000D+00 E= 4.986599D-01
MO Center= -4.2D-02, -2.2D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.915356 5 H s 66 1.026629 3 H s
19 1.003360 1 Cl px 92 -0.864273 4 S py
23 -0.818831 1 Cl px 94 -0.648396 4 S s
91 -0.617967 4 S px 50 -0.534197 2 C px
49 -0.523865 2 C s 6 0.518309 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.045323D-01
MO Center= 6.2D-01, -3.7D-01, -6.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.654029 1 Cl s 110 1.990066 5 H s
94 -1.873305 4 S s 49 -1.560937 2 C s
50 1.418033 2 C px 92 -0.724430 4 S py
97 -0.665569 4 S pz 23 0.622499 1 Cl px
93 0.530846 4 S pz 109 -0.425353 5 H s
Vector 45 Occ=0.000000D+00 E= 5.266448D-01
MO Center= 1.1D-01, -5.8D-03, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.980032 2 C s 22 -4.098161 1 Cl s
94 -3.654727 4 S s 65 -2.804474 3 H s
110 -2.404479 5 H s 51 2.375620 2 C py
66 -2.348953 3 H s 93 -1.875648 4 S pz
23 -1.784426 1 Cl px 111 1.595318 5 H s
Vector 46 Occ=0.000000D+00 E= 5.424896D-01
MO Center= 1.8D-01, -5.1D-01, -4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.341577 2 C s 94 -2.085425 4 S s
110 1.630440 5 H s 22 -1.436061 1 Cl s
51 1.217598 2 C py 19 -1.051340 1 Cl px
92 -1.047700 4 S py 65 -0.925169 3 H s
93 0.861948 4 S pz 97 -0.808993 4 S pz
Vector 47 Occ=0.000000D+00 E= 5.648969D-01
MO Center= -7.1D-01, 1.7D-01, 5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.516742 2 C s 94 -3.069479 4 S s
22 -2.207454 1 Cl s 51 2.108306 2 C py
66 -1.812062 3 H s 65 -1.751951 3 H s
111 1.734546 5 H s 93 -1.608498 4 S pz
110 -1.307072 5 H s 96 -1.272433 4 S py
Vector 48 Occ=0.000000D+00 E= 5.711911D-01
MO Center= -1.1D+00, -1.4D-01, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.700818 2 C s 19 1.807731 1 Cl px
45 -1.596847 2 C s 23 -1.163973 1 Cl px
94 -1.131928 4 S s 93 0.936756 4 S pz
110 0.926548 5 H s 51 0.866390 2 C py
97 -0.818073 4 S pz 65 -0.677313 3 H s
Vector 49 Occ=0.000000D+00 E= 5.925751D-01
MO Center= -1.1D+00, 3.2D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.147204 2 C s 94 -1.693357 4 S s
48 1.560181 2 C pz 52 -1.553580 2 C pz
21 -1.287250 1 Cl pz 25 1.234098 1 Cl pz
78 1.083837 4 S s 97 -1.025328 4 S pz
93 0.885673 4 S pz 19 -0.850020 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.128635D-01
MO Center= -1.3D+00, 2.4D-01, 8.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.006270 1 Cl py 49 1.552340 2 C s
24 -1.190662 1 Cl py 17 -0.888365 1 Cl py
22 -0.759432 1 Cl s 23 -0.598071 1 Cl px
46 -0.494668 2 C px 51 0.494819 2 C py
78 -0.419994 4 S s 110 0.420796 5 H s
Vector 51 Occ=0.000000D+00 E= 6.199121D-01
MO Center= -1.1D+00, 1.3D-01, 7.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.413255 4 S s 65 -0.992830 3 H s
45 0.973506 2 C s 21 -0.905149 1 Cl pz
52 0.837046 2 C pz 66 -0.813650 3 H s
51 0.742851 2 C py 49 -0.651705 2 C s
97 0.651133 4 S pz 20 0.637624 1 Cl py
Vector 52 Occ=0.000000D+00 E= 6.252255D-01
MO Center= -1.0D+00, -2.3D-02, 5.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.659223 5 H s 110 1.553482 5 H s
21 1.391245 1 Cl pz 93 1.246381 4 S pz
66 1.239228 3 H s 97 -1.080734 4 S pz
25 -0.914491 1 Cl pz 92 -0.809648 4 S py
96 0.715352 4 S py 18 -0.641030 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.512250D-01
MO Center= -5.8D-01, -1.8D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.782689 4 S s 22 -2.307715 1 Cl s
49 2.214106 2 C s 46 -1.305274 2 C px
19 -1.229590 1 Cl px 111 -1.216159 5 H s
65 -1.075385 3 H s 66 -0.919806 3 H s
51 0.867594 2 C py 93 0.863205 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.826974D-01
MO Center= 2.1D-01, -2.1D-01, 8.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.591195 2 C s 65 -2.916475 3 H s
94 -2.880427 4 S s 45 1.971429 2 C s
51 1.897469 2 C py 66 -1.780649 3 H s
22 -1.703667 1 Cl s 48 -1.362507 2 C pz
93 -1.322184 4 S pz 78 -1.160158 4 S s
Vector 55 Occ=0.000000D+00 E= 7.183733D-01
MO Center= 4.3D-01, -1.6D-01, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.522072 4 S s 49 4.121871 2 C s
65 -2.520660 3 H s 78 2.097543 4 S s
47 1.647497 2 C py 48 1.497077 2 C pz
52 -1.439721 2 C pz 66 1.436932 3 H s
45 1.343774 2 C s 97 -1.318294 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.359651D-01
MO Center= 6.2D-01, -8.1D-02, 7.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.615734 2 C s 65 -4.111084 3 H s
45 2.246010 2 C s 46 2.010940 2 C px
94 -1.747268 4 S s 22 -1.431864 1 Cl s
47 1.436818 2 C py 48 1.385309 2 C pz
52 -1.305317 2 C pz 78 -1.157451 4 S s
Vector 57 Occ=0.000000D+00 E= 7.752696D-01
MO Center= -5.4D-01, -1.8D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.654207 4 S s 48 1.473683 2 C pz
46 -1.451615 2 C px 22 -1.331675 1 Cl s
93 1.055083 4 S pz 19 -0.889607 1 Cl px
21 -0.845961 1 Cl pz 47 0.672877 2 C py
66 0.650066 3 H s 25 0.600802 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.214573D-01
MO Center= 3.6D-01, -1.1D+00, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.939748 2 C s 22 -2.762826 1 Cl s
78 -2.158268 4 S s 47 1.782378 2 C py
94 -1.763203 4 S s 97 -1.612916 4 S pz
111 -1.290416 5 H s 92 -1.242747 4 S py
96 1.215158 4 S py 48 -1.005649 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.341232D-01
MO Center= -6.1D-01, -1.1D-01, 7.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.048391 1 Cl s 94 -2.035640 4 S s
50 1.811505 2 C px 45 -1.412872 2 C s
46 -1.112073 2 C px 97 -1.003656 4 S pz
78 0.973569 4 S s 6 -0.923190 1 Cl s
52 -0.753122 2 C pz 19 0.649003 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.658660D-01
MO Center= 4.0D-01, -3.6D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.708152 4 S s 94 -2.372375 4 S s
47 2.029478 2 C py 66 1.836002 3 H s
64 -1.606784 3 H s 48 1.519825 2 C pz
77 -1.258806 4 S s 51 -1.183822 2 C py
49 -0.973898 2 C s 109 -0.963924 5 H s
Vector 61 Occ=0.000000D+00 E= 8.898980D-01
MO Center= 6.5D-01, 6.5D-02, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.345061 4 S s 65 -0.991998 3 H s
45 0.900579 2 C s 47 0.686115 2 C py
117 -0.649564 5 H pz 22 -0.576109 1 Cl s
93 0.563238 4 S pz 109 0.560597 5 H s
92 -0.539675 4 S py 78 -0.523098 4 S s
Vector 62 Occ=0.000000D+00 E= 9.233728D-01
MO Center= 5.0D-01, 1.3D-02, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.471960 4 S s 78 -1.468645 4 S s
45 1.364476 2 C s 46 1.050321 2 C px
22 -0.959772 1 Cl s 49 -0.821678 2 C s
115 0.818077 5 H px 50 -0.675166 2 C px
96 0.637116 4 S py 52 0.630649 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.604626D-01
MO Center= 6.9D-01, -6.6D-01, -6.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.764986 2 C s 78 -3.000779 4 S s
94 -1.719213 4 S s 77 1.531008 4 S s
52 -1.210056 2 C pz 110 0.836765 5 H s
111 -0.839326 5 H s 65 -0.799613 3 H s
92 -0.716726 4 S py 66 -0.665902 3 H s
Vector 64 Occ=0.000000D+00 E= 9.792028D-01
MO Center= 3.6D-01, -1.2D-02, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.674730 2 C s 45 -1.640468 2 C s
94 -1.504504 4 S s 78 1.484685 4 S s
64 0.949334 3 H s 115 0.802586 5 H px
46 -0.780238 2 C px 51 0.727452 2 C py
66 -0.718412 3 H s 77 -0.676662 4 S s
Vector 65 Occ=0.000000D+00 E= 1.057901D+00
MO Center= 5.4D-01, -3.5D-01, -3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.942300 2 C s 45 -4.206162 2 C s
94 -2.961651 4 S s 78 2.151965 4 S s
22 -1.890226 1 Cl s 64 1.796027 3 H s
51 1.344895 2 C py 66 -1.294859 3 H s
92 1.202575 4 S py 96 -1.079411 4 S py
Vector 66 Occ=0.000000D+00 E= 1.070950D+00
MO Center= -7.2D-02, -3.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -4.061879 2 C s 22 3.742189 1 Cl s
94 -3.481733 4 S s 78 2.804365 4 S s
97 -1.450531 4 S pz 48 1.437404 2 C pz
50 1.363422 2 C px 41 1.160767 2 C s
6 -1.133149 1 Cl s 23 1.119834 1 Cl px
Vector 67 Occ=0.000000D+00 E= 1.195216D+00
MO Center= -1.9D-02, -2.7D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.430304 1 Cl s 6 1.379930 1 Cl s
48 1.086105 2 C pz 5 -0.931638 1 Cl s
45 -0.741383 2 C s 46 0.704841 2 C px
47 -0.689529 2 C py 50 -0.688558 2 C px
78 0.645286 4 S s 23 -0.612009 1 Cl px
Vector 68 Occ=0.000000D+00 E= 1.234003D+00
MO Center= -1.8D-01, -2.2D-01, 6.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.842503 2 C s 22 -2.493671 1 Cl s
64 2.169044 3 H s 45 -1.908632 2 C s
6 1.655611 1 Cl s 5 -1.521221 1 Cl s
23 -1.122297 1 Cl px 58 -0.976194 2 C d -2
46 -0.871652 2 C px 51 0.819881 2 C py
Vector 69 Occ=0.000000D+00 E= 1.291109D+00
MO Center= 3.5D-01, -2.2D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.375335 2 C s 45 2.112567 2 C s
22 -1.481801 1 Cl s 78 -1.384655 4 S s
47 1.130232 2 C py 65 -1.112025 3 H s
61 1.035685 2 C d 1 62 -0.947481 2 C d 2
48 -0.881239 2 C pz 72 0.842048 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.339433D+00
MO Center= 3.0D-01, -4.1D-02, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.719421 2 C s 78 -2.283615 4 S s
6 -1.669922 1 Cl s 65 -1.443230 3 H s
49 1.311546 2 C s 72 1.143832 3 H pz
89 -1.111869 4 S py 116 -1.015831 5 H py
48 -0.992627 2 C pz 5 0.939081 1 Cl s
Vector 71 Occ=0.000000D+00 E= 1.386727D+00
MO Center= 1.2D-01, -4.3D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.297529 2 C s 78 -3.441384 4 S s
48 -2.436769 2 C pz 90 -1.883528 4 S pz
6 -1.557462 1 Cl s 60 1.513772 2 C d 0
93 -1.289604 4 S pz 65 -1.020004 3 H s
66 -0.909653 3 H s 97 0.891587 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.427850D+00
MO Center= 6.6D-01, 1.5D-01, -9.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.892419 2 C s 110 -2.323735 5 H s
78 2.284171 4 S s 116 1.992550 5 H py
94 -1.636800 4 S s 109 -1.614729 5 H s
89 1.465345 4 S py 6 -1.317424 1 Cl s
45 1.266293 2 C s 104 -1.112320 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.468886D+00
MO Center= -1.4D-01, -3.1D-01, 7.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.552365 1 Cl s 46 2.986061 2 C px
48 -2.727509 2 C pz 78 -2.229845 4 S s
94 1.912704 4 S s 47 -1.736753 2 C py
22 -1.724891 1 Cl s 19 1.551038 1 Cl px
90 -1.546145 4 S pz 60 1.519078 2 C d 0
Vector 74 Occ=0.000000D+00 E= 1.617784D+00
MO Center= 6.5D-01, 6.0D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.500988 2 C s 64 -4.353807 3 H s
65 -3.761346 3 H s 45 3.285625 2 C s
94 -2.350837 4 S s 47 2.332708 2 C py
71 2.185740 3 H py 22 -1.852917 1 Cl s
46 1.847792 2 C px 48 1.814111 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837221D+00
MO Center= 7.7D-01, -7.6D-01, -8.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.026931 4 S px 85 -1.697643 4 S px
91 -1.233281 4 S px 49 0.688641 2 C s
90 0.663409 4 S pz 66 -0.636772 3 H s
95 0.634933 4 S px 87 -0.591035 4 S pz
93 -0.509589 4 S pz 46 -0.506798 2 C px
Vector 76 Occ=0.000000D+00 E= 1.896636D+00
MO Center= 7.5D-01, -9.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.921838 4 S py 78 1.977018 4 S s
86 -1.855312 4 S py 109 -1.133825 5 H s
92 -1.127323 4 S py 45 -0.988942 2 C s
48 0.984199 2 C pz 94 -0.789798 4 S s
116 0.573399 5 H py 96 0.517606 4 S py
Vector 77 Occ=0.000000D+00 E= 2.051092D+00
MO Center= 7.4D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.388228 4 S pz 94 -2.606399 4 S s
45 -2.220615 2 C s 78 1.864926 4 S s
48 1.724882 2 C pz 87 -1.726595 4 S pz
49 1.428401 2 C s 88 -1.107004 4 S px
52 -1.090834 2 C pz 109 0.788328 5 H s
Vector 78 Occ=0.000000D+00 E= 2.305403D+00
MO Center= 5.1D-01, -6.4D-01, -6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.980552 4 S d -2 103 -0.720142 4 S d -2
64 -0.625980 3 H s 49 -0.583157 2 C s
15 -0.416705 1 Cl pz 18 0.403910 1 Cl pz
94 0.400313 4 S s 66 0.342019 3 H s
65 0.324435 3 H s 99 0.308104 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.334677D+00
MO Center= 2.4D-01, -5.7D-01, -4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.510662 4 S s 102 0.904433 4 S d 2
107 -0.869273 4 S d 2 17 -0.850311 1 Cl py
14 0.820461 1 Cl py 109 -0.804203 5 H s
45 -0.762287 2 C s 89 0.689508 4 S py
20 0.511743 1 Cl py 48 0.494074 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.351987D+00
MO Center= 2.8D-01, -5.8D-01, -5.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.863381 4 S d 1 18 -0.842560 1 Cl pz
15 0.808561 1 Cl pz 106 -0.763248 4 S d 1
21 0.527988 1 Cl pz 78 -0.507647 4 S s
100 -0.366102 4 S d 0 45 0.363242 2 C s
9 -0.322792 1 Cl pz 25 -0.320088 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.411306D+00
MO Center= -1.0D+00, -7.4D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.735754 1 Cl py 14 1.581536 1 Cl py
20 1.003403 1 Cl py 78 -0.781178 4 S s
18 0.705084 1 Cl pz 15 -0.645678 1 Cl pz
8 -0.618335 1 Cl py 45 0.578707 2 C s
24 -0.517763 1 Cl py 94 -0.433095 4 S s
Vector 82 Occ=0.000000D+00 E= 2.424869D+00
MO Center= -1.9D-01, -3.0D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.053561 1 Cl pz 15 0.960210 1 Cl pz
94 -0.903451 4 S s 104 -0.768774 4 S d -1
49 0.717486 2 C s 109 -0.678348 5 H s
21 0.655886 1 Cl pz 99 0.657634 4 S d -1
45 0.600257 2 C s 16 -0.596881 1 Cl px
Vector 83 Occ=0.000000D+00 E= 2.431844D+00
MO Center= -4.6D-01, -2.4D-01, -4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.115480 1 Cl pz 16 1.033450 1 Cl px
15 -1.004946 1 Cl pz 109 -0.994198 5 H s
104 -0.890244 4 S d -1 13 -0.877438 1 Cl px
99 0.666685 4 S d -1 21 -0.660076 1 Cl pz
19 -0.461753 1 Cl px 9 0.390496 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.491065D+00
MO Center= -1.3D+00, 6.6D-02, 6.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.295871 1 Cl px 13 -1.049569 1 Cl px
46 0.941975 2 C px 28 -0.787961 1 Cl d 0
64 -0.706152 3 H s 6 0.526600 1 Cl s
19 -0.526292 1 Cl px 50 -0.520506 2 C px
33 0.478422 1 Cl d 0 45 0.464695 2 C s
Vector 85 Occ=0.000000D+00 E= 2.496233D+00
MO Center= -1.4D+00, 1.2D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.095978 2 C s 27 -0.979241 1 Cl d -1
94 -0.880068 4 S s 22 -0.740689 1 Cl s
65 -0.695572 3 H s 32 0.640546 1 Cl d -1
51 0.436872 2 C py 29 0.379206 1 Cl d 1
64 0.339753 3 H s 66 -0.320233 3 H s
Vector 86 Occ=0.000000D+00 E= 2.512872D+00
MO Center= -4.8D-01, -2.2D-01, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.021782 2 C px 94 1.016133 4 S s
90 -1.002324 4 S pz 16 0.940074 1 Cl px
105 -0.942873 4 S d 0 45 0.920846 2 C s
13 -0.732292 1 Cl px 22 -0.728097 1 Cl s
18 -0.691975 1 Cl pz 100 0.680138 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.588627D+00
MO Center= -2.4D-01, -2.2D-01, -6.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.866048 5 H s 90 1.741759 4 S pz
94 1.162486 4 S s 45 -1.065678 2 C s
105 0.935526 4 S d 0 89 -0.872393 4 S py
48 0.839922 2 C pz 64 -0.780426 3 H s
107 0.707705 4 S d 2 22 -0.677140 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.604599D+00
MO Center= -1.4D+00, 1.1D-01, 7.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.446648 2 C s 94 -0.871296 4 S s
26 0.780405 1 Cl d -2 47 0.774702 2 C py
30 0.728888 1 Cl d 2 31 -0.625897 1 Cl d -2
35 -0.597291 1 Cl d 2 22 -0.385762 1 Cl s
65 -0.379610 3 H s 45 0.348660 2 C s
Vector 89 Occ=0.000000D+00 E= 2.621907D+00
MO Center= -1.2D+00, 4.3D-02, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.432596 2 C s 48 -1.229419 2 C pz
78 -1.042756 4 S s 29 0.932875 1 Cl d 1
90 -0.789614 4 S pz 34 -0.778558 1 Cl d 1
66 -0.742565 3 H s 22 -0.631502 1 Cl s
45 0.581185 2 C s 64 0.578502 3 H s
Vector 90 Occ=0.000000D+00 E= 2.707513D+00
MO Center= -7.1D-01, -8.4D-02, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.658365 2 C s 45 1.604979 2 C s
46 -1.176362 2 C px 6 -1.137693 1 Cl s
90 -0.880850 4 S pz 22 -0.867676 1 Cl s
109 -0.835675 5 H s 19 -0.798443 1 Cl px
64 0.728214 3 H s 65 -0.604470 3 H s
Vector 91 Occ=0.000000D+00 E= 2.749931D+00
MO Center= 7.3D-01, 1.2D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.799002 5 H s 78 -2.430187 4 S s
45 2.166612 2 C s 94 1.468706 4 S s
108 -1.420110 5 H s 110 -1.237133 5 H s
64 -1.000653 3 H s 48 -0.985316 2 C pz
89 -0.971972 4 S py 47 0.728770 2 C py
Vector 92 Occ=0.000000D+00 E= 2.850855D+00
MO Center= 5.7D-01, 9.0D-02, 6.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.986537 3 H s 45 -3.248977 2 C s
49 2.529973 2 C s 47 -1.624833 2 C py
63 -1.412934 3 H s 109 1.302604 5 H s
51 1.106057 2 C py 66 -1.086770 3 H s
71 -0.940713 3 H py 90 0.836153 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.063832D+00
MO Center= 2.1D-01, -4.5D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.033293 2 C s 49 -2.545686 2 C s
64 -2.360711 3 H s 78 -2.242558 4 S s
90 -1.959848 4 S pz 94 1.809038 4 S s
43 1.462556 2 C py 6 -1.090262 1 Cl s
44 -1.072149 2 C pz 16 -0.832685 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.253774D+00
MO Center= -6.1D-02, -3.4D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.480286 1 Cl s 42 1.478909 2 C px
16 1.337552 1 Cl px 64 -1.066594 3 H s
38 -0.947319 2 C px 46 0.909491 2 C px
13 -0.835460 1 Cl px 78 -0.793264 4 S s
90 -0.774022 4 S pz 31 -0.584130 1 Cl d -2
Vector 95 Occ=0.000000D+00 E= 3.311453D+00
MO Center= 3.3D-01, -3.9D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.468408 3 H s 45 -1.100746 2 C s
49 0.859857 2 C s 44 -0.848634 2 C pz
43 -0.784730 2 C py 59 -0.678514 2 C d -1
58 -0.669954 2 C d -2 61 0.577609 2 C d 1
47 -0.548959 2 C py 54 0.525692 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.434124D+00
MO Center= 3.0D-01, -3.9D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.164537 3 H s 43 -1.674404 2 C py
44 -1.633341 2 C pz 45 -1.287767 2 C s
71 -1.227928 3 H py 42 -1.185855 2 C px
65 1.007175 3 H s 90 -0.869381 4 S pz
40 0.811382 2 C pz 39 0.776467 2 C py
Vector 97 Occ=0.000000D+00 E= 3.497094D+00
MO Center= 2.8D-01, -4.9D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.506251 2 C s 64 1.988326 3 H s
58 -0.859479 2 C d -2 45 -0.801673 2 C s
48 -0.728001 2 C pz 66 -0.690841 3 H s
94 -0.690112 4 S s 22 -0.681387 1 Cl s
43 -0.656426 2 C py 47 -0.656291 2 C py
Vector 98 Occ=0.000000D+00 E= 3.531642D+00
MO Center= 1.5D-01, -4.7D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.122196 3 H s 49 1.030306 2 C s
57 -0.877840 2 C d 2 90 -0.770239 4 S pz
62 0.708844 2 C d 2 44 -0.678556 2 C pz
16 0.584321 1 Cl px 43 -0.570960 2 C py
48 -0.543625 2 C pz 6 0.499282 1 Cl s
Vector 99 Occ=0.000000D+00 E= 3.572632D+00
MO Center= 2.3D-01, -5.3D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.234155 3 H s 56 0.957610 2 C d 1
45 -0.693839 2 C s 61 -0.633988 2 C d 1
59 -0.599060 2 C d -1 54 0.564171 2 C d -1
46 -0.557648 2 C px 48 -0.532405 2 C pz
43 -0.491615 2 C py 88 0.405829 4 S px
Vector 100 Occ=0.000000D+00 E= 3.710445D+00
MO Center= 2.8D-01, -5.1D-01, 7.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.617362 4 S s 48 1.283492 2 C pz
6 -1.255723 1 Cl s 60 -1.180407 2 C d 0
46 -1.118918 2 C px 55 0.963634 2 C d 0
94 -0.883632 4 S s 47 0.764982 2 C py
16 -0.696778 1 Cl px 64 -0.697399 3 H s
Vector 101 Occ=0.000000D+00 E= 3.862507D+00
MO Center= 9.2D-01, 4.8D-01, -1.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.175776 5 H px 115 -0.763601 5 H px
114 0.403392 5 H pz 22 -0.355522 1 Cl s
117 -0.263782 5 H pz 91 0.261023 4 S px
49 0.203605 2 C s 46 -0.171773 2 C px
45 -0.163363 2 C s 50 -0.163133 2 C px
Vector 102 Occ=0.000000D+00 E= 3.914800D+00
MO Center= 8.9D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.129268 2 C s 114 0.838636 5 H pz
113 0.785722 5 H py 22 -0.774354 1 Cl s
116 -0.639163 5 H py 78 -0.524721 4 S s
117 -0.493224 5 H pz 65 -0.485324 3 H s
51 0.411507 2 C py 45 0.370570 2 C s
Vector 103 Occ=0.000000D+00 E= 4.030404D+00
MO Center= 8.8D-01, 4.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.723892 4 S s 116 1.026128 5 H py
113 -0.980565 5 H py 110 -0.919565 5 H s
117 -0.632620 5 H pz 114 0.623621 5 H pz
48 0.601510 2 C pz 89 0.595253 4 S py
45 -0.531704 2 C s 94 -0.473508 4 S s
Vector 104 Occ=0.000000D+00 E= 4.103955D+00
MO Center= 7.1D-01, 1.6D-01, 1.0D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.466075 2 C s 67 -0.948969 3 H px
70 0.928994 3 H px 94 -0.829691 4 S s
68 0.660335 3 H py 47 0.594720 2 C py
46 -0.455909 2 C px 65 -0.454732 3 H s
71 -0.439410 3 H py 62 -0.420809 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.145425D+00
MO Center= 7.5D-01, 2.1D-01, 5.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.726336 2 C s 22 -1.358155 1 Cl s
72 0.974333 3 H pz 69 -0.936617 3 H pz
65 -0.726127 3 H s 110 -0.654760 5 H s
94 -0.543811 4 S s 114 0.534986 5 H pz
117 -0.522412 5 H pz 51 0.499930 2 C py
Vector 106 Occ=0.000000D+00 E= 4.840526D+00
MO Center= 6.1D-01, 1.3D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.464080 2 C s 65 -1.613645 3 H s
45 1.072779 2 C s 94 -1.049656 4 S s
68 -0.940289 3 H py 22 -0.810353 1 Cl s
67 -0.617057 3 H px 69 -0.569241 3 H pz
71 0.547488 3 H py 47 0.540775 2 C py
Vector 107 Occ=0.000000D+00 E= 7.939680D+00
MO Center= 7.7D-01, -7.4D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.001761 4 S s 75 -2.550060 4 S s
77 -1.844701 4 S s 78 0.827870 4 S s
49 -0.759345 2 C s 111 0.480379 5 H s
74 0.453149 4 S s 94 -0.428700 4 S s
64 0.335404 3 H s 96 -0.334529 4 S py
Vector 108 Occ=0.000000D+00 E= 9.781914D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.179873 1 Cl s 3 -2.671461 1 Cl s
5 -2.044864 1 Cl s 6 1.712374 1 Cl s
22 -1.383062 1 Cl s 94 0.830114 4 S s
45 -0.665029 2 C s 50 -0.577767 2 C px
23 -0.574464 1 Cl px 2 0.480570 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728248D+01
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.298382 4 S px 79 -1.140101 4 S px
85 -0.907662 4 S px 88 0.586023 4 S px
84 0.465921 4 S pz 81 -0.409108 4 S pz
91 -0.328756 4 S px 87 -0.326184 4 S pz
49 0.245105 2 C s 90 0.211075 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734218D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385526 4 S py 80 -1.210807 4 S py
86 -1.006510 4 S py 89 0.809633 4 S py
78 0.370862 4 S s 92 -0.309710 4 S py
45 -0.286913 2 C s 109 -0.258908 5 H s
96 0.174454 4 S py 49 -0.171210 2 C s
Vector 111 Occ=0.000000D+00 E= 1.753795D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.328576 4 S pz 90 1.185755 4 S pz
81 -1.143449 4 S pz 87 -1.075065 4 S pz
45 -1.023461 2 C s 94 -0.803415 4 S s
78 0.745653 4 S s 48 0.538458 2 C pz
49 0.529948 2 C s 82 -0.474473 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356833D+01
MO Center= 2.6D-01, -5.4D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205382 2 C s 36 2.030600 2 C s
41 0.667227 2 C s 49 0.639095 2 C s
64 -0.603294 3 H s 94 -0.436384 4 S s
48 0.232646 2 C pz 43 0.225662 2 C py
46 0.218703 2 C px 71 0.217013 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586095D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.069197 1 Cl py 8 3.039762 1 Cl py
14 -2.160493 1 Cl py 12 -1.313086 1 Cl pz
9 -1.300465 1 Cl pz 17 1.129830 1 Cl py
15 0.924048 1 Cl pz 10 0.841922 1 Cl px
7 0.833819 1 Cl px 13 -0.592756 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592322D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.157617 1 Cl pz 9 3.129099 1 Cl pz
15 -2.232779 1 Cl pz 18 1.185367 1 Cl pz
11 1.132530 1 Cl py 8 1.122283 1 Cl py
10 0.797041 1 Cl px 14 -0.800652 1 Cl py
7 0.789940 1 Cl px 21 -0.573418 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.666783D+01
MO Center= -1.5D+00, 1.7D-01, 8.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.305599 1 Cl px 10 3.312313 1 Cl px
13 -2.487180 1 Cl px 16 1.587128 1 Cl px
8 -1.095853 1 Cl py 11 -1.098031 1 Cl py
14 0.825003 1 Cl py 6 0.764379 1 Cl s
45 -0.599960 2 C s 46 0.537558 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884467D+02
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880470 4 S s 73 -1.538451 4 S s
75 -1.363664 4 S s 76 0.906722 4 S s
77 -0.400450 4 S s 78 0.194423 4 S s
49 -0.175801 2 C s 111 0.105049 5 H s
94 -0.103081 4 S s 22 0.081110 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150788D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918301 1 Cl s 1 -1.542223 1 Cl s
3 -1.454708 1 Cl s 4 0.992297 1 Cl s
5 -0.462307 1 Cl s 6 0.379721 1 Cl s
22 -0.316073 1 Cl s 94 0.188949 4 S s
45 -0.143849 2 C s 50 -0.133184 2 C px
center of mass
--------------
x = -0.58064315 y = -0.56238502 z = 0.18226208
moments of inertia (a.u.)
------------------
278.305650928011 133.247339157803 229.500852992161
133.247339157803 571.808304000689 -89.297581018743
229.500852992161 -89.297581018743 412.991553443438
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.560730 10.506738 10.506738 -20.452746
1 0 1 0 1.094177 11.670667 11.670667 -22.247156
1 0 0 1 -0.447845 -3.341629 -3.341629 6.235414
2 2 0 0 -34.029883 -111.367696 -111.367696 188.705509
2 1 1 0 2.230262 27.011161 27.011161 -51.792061
2 1 0 1 2.967926 60.349205 60.349205 -117.730484
2 0 2 0 -31.396366 -37.287672 -37.287672 43.178978
2 0 1 1 0.600073 -19.468952 -19.468952 39.537976
2 0 0 2 -32.682046 -74.605374 -74.605374 116.528702
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.945121 0.340430 1.569980 -0.000567 0.000343 -0.000049
2 C 0.472129 -1.044398 1.378140 0.000465 -0.000051 0.001135
3 H 1.492954 0.522774 2.282014 -0.000181 -0.000296 0.000057
4 S 1.471834 -1.448995 -1.750182 0.000495 0.000817 -0.001284
5 H 1.739234 0.893051 -3.002176 -0.000212 -0.000812 0.000141
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.54 |
----------------------------------------
| WALL | 0.00 | 4.54 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -897.31565169 -3.7D-05 0.00117 0.00052 0.01444 0.03566 404.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.95381 0.00065
2 Stretch 2 3 1.09925 -0.00029
3 Stretch 2 4 1.75105 0.00117
4 Stretch 4 5 1.41243 -0.00080
5 Bend 1 2 3 98.58385 -0.00004
6 Bend 1 2 4 111.99974 -0.00018
7 Bend 2 4 5 111.49581 0.00030
8 Bend 3 2 4 110.80220 0.00018
9 Torsion 1 2 4 5 66.11681 -0.00015
10 Torsion 3 2 4 5 -42.89086 -0.00011
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 404.1
Time prior to 1st pass: 404.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3156558252 -1.02D+03 1.20D-04 2.36D-05 404.8
d= 0,ls=0.0,diis 2 -897.3156605837 -4.76D-06 3.81D-05 5.61D-06 405.6
d= 0,ls=0.0,diis 3 -897.3156596719 9.12D-07 5.25D-05 1.20D-05 406.3
d= 0,ls=0.0,diis 4 -897.3156612201 -1.55D-06 2.52D-05 7.37D-07 407.1
d= 0,ls=0.0,diis 5 -897.3156613392 -1.19D-07 4.08D-06 6.49D-08 407.9
Total DFT energy = -897.315661339224
One electron energy = -1492.948480519485
Coulomb energy = 531.671391884004
Exchange-Corr. energy = -59.792125745308
Nuclear repulsion energy = 123.753553041566
Numeric. integr. density = 42.000003590327
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004766D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785607D+01
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.725987D+00
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563347 2 C s 37 0.462720 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968358D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610461 1 Cl s 3 0.496129 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062164 1 Cl s 6 -0.028505 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.489077D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593013 4 S s 75 0.515685 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057348 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793439D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.136742 1 Cl px 8 -0.468724 1 Cl py
10 0.306660 1 Cl px 11 -0.126447 1 Cl py
9 -0.073837 1 Cl pz 13 0.050438 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785075D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.197139 1 Cl pz 12 0.322875 1 Cl pz
8 0.233294 1 Cl py 7 0.173956 1 Cl px
11 0.062921 1 Cl py 15 0.052748 1 Cl pz
10 0.046917 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.784820D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.115192 1 Cl py 7 0.441549 1 Cl px
11 0.300770 1 Cl py 9 -0.281489 1 Cl pz
10 0.119088 1 Cl px 12 -0.075918 1 Cl pz
14 0.049121 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512378D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.536663 4 S pz 83 -0.428782 4 S py
81 0.286810 4 S pz 80 -0.229082 4 S py
82 -0.165696 4 S px 79 -0.088556 4 S px
87 0.047718 4 S pz 86 -0.037520 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506403D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.556548 4 S py 84 0.377180 4 S pz
80 0.297488 4 S py 82 -0.217747 4 S px
81 0.201681 4 S pz 79 -0.116409 4 S px
86 0.048262 4 S py 87 0.033271 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501476D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651755 4 S px 79 0.348470 4 S px
84 0.262672 4 S pz 81 0.140450 4 S pz
83 0.076933 4 S py 85 0.055823 4 S px
80 0.041138 4 S py
Vector 12 Occ=2.000000D+00 E=-5.521480D-01
MO Center= -7.8D-01, -7.1D-02, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.480384 1 Cl s 6 0.456281 1 Cl s
4 -0.320307 1 Cl s 77 0.235382 4 S s
41 0.216377 2 C s 3 -0.173926 1 Cl s
78 0.145232 4 S s 76 -0.133729 4 S s
2 0.085730 1 Cl s 37 -0.081309 2 C s
Vector 13 Occ=2.000000D+00 E=-4.901216D-01
MO Center= 6.0D-02, -3.5D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.499852 4 S s 5 -0.347524 1 Cl s
6 -0.327359 1 Cl s 78 0.304165 4 S s
76 -0.278570 4 S s 4 0.227271 1 Cl s
75 -0.165291 4 S s 41 0.143363 2 C s
3 0.123435 1 Cl s 45 0.081354 2 C s
Vector 14 Occ=2.000000D+00 E=-3.366676D-01
MO Center= 3.2D-01, -2.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.355193 2 C s 77 -0.295062 4 S s
45 0.247069 2 C s 78 -0.224154 4 S s
6 -0.188847 1 Cl s 5 -0.179888 1 Cl s
76 0.160011 4 S s 90 0.158385 4 S pz
64 0.147685 3 H s 37 -0.129096 2 C s
Vector 15 Occ=2.000000D+00 E=-2.103469D-01
MO Center= 5.4D-01, -3.0D-01, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.242509 4 S pz 89 -0.218397 4 S py
109 -0.177698 5 H s 44 -0.152200 2 C pz
43 -0.135969 2 C py 64 -0.129723 3 H s
87 0.129478 4 S pz 86 -0.116574 4 S py
108 -0.116935 5 H s 110 -0.107333 5 H s
Vector 16 Occ=2.000000D+00 E=-1.616868D-01
MO Center= -6.1D-01, -9.5D-02, 6.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.320170 1 Cl px 42 -0.225122 2 C px
7 -0.205023 1 Cl px 17 -0.197698 1 Cl py
19 0.166028 1 Cl px 46 -0.151266 2 C px
13 0.149778 1 Cl px 38 -0.143831 2 C px
88 -0.133170 4 S px 8 0.125022 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.187154D-01
MO Center= 1.4D-01, -5.4D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.304708 4 S py 78 -0.245990 4 S s
18 -0.242029 1 Cl pz 90 0.179072 4 S pz
77 -0.164456 4 S s 86 0.161317 4 S py
44 -0.152216 2 C pz 9 0.150582 1 Cl pz
21 -0.142600 1 Cl pz 92 0.130427 4 S py
Vector 18 Occ=2.000000D+00 E=-8.443673D-02
MO Center= -1.1D+00, -1.9D-02, 5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.416142 1 Cl py 20 0.272062 1 Cl py
8 -0.257751 1 Cl py 16 0.225679 1 Cl px
14 0.190362 1 Cl py 19 0.150230 1 Cl px
89 -0.150098 4 S py 78 0.146904 4 S s
7 -0.142588 1 Cl px 18 -0.138462 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.425998D-02
MO Center= -1.0D+00, -1.1D-02, 5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.443589 1 Cl pz 21 0.308828 1 Cl pz
9 -0.275486 1 Cl pz 15 0.205827 1 Cl pz
17 0.166040 1 Cl py 90 0.165661 4 S pz
89 0.138906 4 S py 16 0.136898 1 Cl px
20 0.115384 1 Cl py 64 -0.106861 3 H s
Vector 20 Occ=2.000000D+00 E=-3.058924D-02
MO Center= 4.5D-01, -5.8D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497464 4 S px 91 0.310128 4 S px
85 0.239278 4 S px 16 0.182239 1 Cl px
90 0.178765 4 S pz 49 -0.171161 2 C s
82 -0.167074 4 S px 18 -0.131573 1 Cl pz
19 0.122700 1 Cl px 93 0.117630 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.279920D-02
MO Center= 9.3D-02, -5.2D-01, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.361683 2 C s 47 -0.285219 2 C py
43 -0.263438 2 C py 51 -0.248770 2 C py
110 0.243370 5 H s 111 0.235164 5 H s
49 -0.218713 2 C s 17 0.213482 1 Cl py
22 0.213626 1 Cl s 78 -0.209269 4 S s
Vector 22 Occ=0.000000D+00 E= 1.098229D-01
MO Center= 1.3D+00, 8.8D-01, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.566544 5 H s 94 2.388662 4 S s
66 -1.137718 3 H s 96 0.933490 4 S py
49 0.779079 2 C s 22 -0.443582 1 Cl s
52 0.357939 2 C pz 51 0.216511 2 C py
45 0.208086 2 C s 93 -0.197043 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.271784D-01
MO Center= 1.0D+00, 9.7D-02, 6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.366297 2 C s 94 -3.407904 4 S s
66 -2.877432 3 H s 111 1.431303 5 H s
22 -1.280887 1 Cl s 51 1.150837 2 C py
96 -0.883305 4 S py 97 -0.866600 4 S pz
23 -0.608234 1 Cl px 52 -0.555721 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.398118D-01
MO Center= -1.2D+00, 5.7D-01, 9.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.129750 3 H s 22 -1.743961 1 Cl s
94 1.654327 4 S s 50 -1.589071 2 C px
23 -1.246595 1 Cl px 111 -1.009049 5 H s
24 0.651466 1 Cl py 49 -0.607933 2 C s
96 0.369161 4 S py 95 0.326368 4 S px
Vector 25 Occ=0.000000D+00 E= 1.568198D-01
MO Center= 1.3D+00, -5.1D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.188519 2 C s 66 2.031184 3 H s
22 2.011475 1 Cl s 97 -1.752502 4 S pz
111 -1.728435 5 H s 95 1.189657 4 S px
51 -1.109166 2 C py 23 0.975981 1 Cl px
50 0.645425 2 C px 92 0.629818 4 S py
Vector 26 Occ=0.000000D+00 E= 1.676633D-01
MO Center= -4.8D-01, -1.0D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.533369 4 S s 95 -1.362750 4 S px
52 1.311785 2 C pz 96 -1.109219 4 S py
66 -1.089653 3 H s 49 -0.854468 2 C s
92 0.734083 4 S py 23 -0.699945 1 Cl px
51 0.574416 2 C py 111 0.455998 5 H s
Vector 27 Occ=0.000000D+00 E= 1.798602D-01
MO Center= 1.2D+00, -1.1D+00, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.163787 4 S s 97 3.776101 4 S pz
49 -2.953423 2 C s 66 -2.872530 3 H s
111 2.091133 5 H s 52 1.982099 2 C pz
96 -1.259077 4 S py 51 1.192265 2 C py
50 -0.854806 2 C px 22 -0.605951 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.977414D-01
MO Center= 4.2D-01, -5.7D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.511966 4 S s 49 4.309654 2 C s
52 -2.051925 2 C pz 22 -1.881315 1 Cl s
96 -1.832493 4 S py 66 1.338417 3 H s
110 1.005480 5 H s 51 0.949410 2 C py
97 -0.781953 4 S pz 50 -0.626771 2 C px
Vector 29 Occ=0.000000D+00 E= 2.093453D-01
MO Center= -8.3D-01, 1.3D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.509873 2 C s 111 -2.083208 5 H s
22 -1.629812 1 Cl s 23 -1.267650 1 Cl px
95 1.125561 4 S px 50 -1.083844 2 C px
94 1.065379 4 S s 25 0.978266 1 Cl pz
96 0.877121 4 S py 78 -0.775712 4 S s
Vector 30 Occ=0.000000D+00 E= 2.119475D-01
MO Center= -1.3D+00, 2.6D-02, 7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.539141 2 C s 24 1.267410 1 Cl py
94 -1.158005 4 S s 25 -0.923143 1 Cl pz
95 0.912186 4 S px 97 -0.758764 4 S pz
111 -0.714674 5 H s 23 -0.640936 1 Cl px
20 -0.630194 1 Cl py 22 -0.606957 1 Cl s
Vector 31 Occ=0.000000D+00 E= 2.166888D-01
MO Center= -7.9D-01, 6.2D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.484166 5 H s 94 -1.390820 4 S s
66 -1.178672 3 H s 96 -1.165547 4 S py
24 1.133768 1 Cl py 23 0.877505 1 Cl px
97 0.827597 4 S pz 25 0.747625 1 Cl pz
78 0.623830 4 S s 92 0.522835 4 S py
Vector 32 Occ=0.000000D+00 E= 2.269755D-01
MO Center= 4.5D-01, -2.6D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.141116 2 C s 94 -8.365313 4 S s
22 -3.913276 1 Cl s 111 3.256606 5 H s
96 -2.619303 4 S py 52 -2.420885 2 C pz
51 2.376790 2 C py 23 -1.434234 1 Cl px
50 -1.437643 2 C px 95 1.086278 4 S px
Vector 33 Occ=0.000000D+00 E= 2.348815D-01
MO Center= 5.3D-01, -5.8D-01, 5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.271011 4 S s 52 3.203913 2 C pz
111 -2.342667 5 H s 66 -2.044865 3 H s
50 -1.755839 2 C px 93 1.551579 4 S pz
49 -1.516648 2 C s 51 1.443657 2 C py
22 -1.300557 1 Cl s 96 1.184565 4 S py
Vector 34 Occ=0.000000D+00 E= 2.490177D-01
MO Center= 1.4D-01, -5.6D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.237347 2 C s 94 -8.608956 4 S s
111 2.503723 5 H s 96 -2.393358 4 S py
66 -2.140251 3 H s 50 2.032174 2 C px
51 2.027621 2 C py 97 -1.845680 4 S pz
23 -1.240642 1 Cl px 110 1.175220 5 H s
Vector 35 Occ=0.000000D+00 E= 2.522289D-01
MO Center= -4.7D-01, -5.2D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.829980 2 C s 94 -4.845220 4 S s
22 -2.748561 1 Cl s 50 -2.652799 2 C px
66 2.054799 3 H s 95 1.730999 4 S px
25 -1.681767 1 Cl pz 97 -1.070213 4 S pz
110 1.004186 5 H s 23 -0.935799 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.782494D-01
MO Center= 3.9D-01, -8.5D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.408787 4 S s 66 -4.993201 3 H s
97 4.706972 4 S pz 52 4.422629 2 C pz
51 4.386251 2 C py 49 -3.091593 2 C s
111 2.665661 5 H s 96 -1.941171 4 S py
93 -1.385968 4 S pz 95 -1.141519 4 S px
Vector 37 Occ=0.000000D+00 E= 2.835195D-01
MO Center= 9.9D-01, -1.2D-01, 1.0D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.081814 2 C s 94 -8.410782 4 S s
66 -4.376645 3 H s 22 -3.128423 1 Cl s
52 -2.283057 2 C pz 97 -1.750995 4 S pz
51 1.670453 2 C py 93 -1.388850 4 S pz
45 -0.954896 2 C s 23 -0.934854 1 Cl px
Vector 38 Occ=0.000000D+00 E= 3.145369D-01
MO Center= -7.6D-01, -2.6D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.979272 1 Cl s 94 -8.775920 4 S s
50 5.163789 2 C px 49 -4.850350 2 C s
23 3.907008 1 Cl px 52 -2.676360 2 C pz
97 -2.365581 4 S pz 51 -2.341784 2 C py
24 -1.866399 1 Cl py 66 1.326386 3 H s
Vector 39 Occ=0.000000D+00 E= 3.399484D-01
MO Center= 6.4D-01, 8.6D-04, 4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.345351 2 C s 94 -8.687476 4 S s
65 -4.972327 3 H s 22 -4.694792 1 Cl s
52 -2.713535 2 C pz 51 2.681092 2 C py
97 -2.344825 4 S pz 45 1.628979 2 C s
47 1.384493 2 C py 23 -1.289725 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.523747D-01
MO Center= 7.2D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.054421 2 C s 92 2.113215 4 S py
93 2.039021 4 S pz 22 -2.009468 1 Cl s
96 -1.433643 4 S py 65 -1.339398 3 H s
97 -1.228407 4 S pz 51 1.160362 2 C py
78 0.821118 4 S s 45 -0.788237 2 C s
Vector 41 Occ=0.000000D+00 E= 4.583143D-01
MO Center= 6.9D-01, -1.0D+00, -8.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.353173 4 S s 96 2.567100 4 S py
92 -2.210352 4 S py 49 -2.019262 2 C s
93 1.845884 4 S pz 111 -1.503097 5 H s
52 1.346018 2 C pz 97 -0.758516 4 S pz
110 -0.566958 5 H s 89 0.554220 4 S py
Vector 42 Occ=0.000000D+00 E= 4.661916D-01
MO Center= 8.1D-01, -7.8D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.630468 4 S px 95 -1.837355 4 S px
94 -1.354566 4 S s 88 -0.919276 4 S px
66 0.850522 3 H s 97 -0.774320 4 S pz
50 0.676696 2 C px 22 0.640534 1 Cl s
93 0.563294 4 S pz 65 -0.554312 3 H s
Vector 43 Occ=0.000000D+00 E= 4.988040D-01
MO Center= -4.0D-02, -2.2D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.875902 5 H s 66 1.010315 3 H s
19 1.005194 1 Cl px 92 -0.846657 4 S py
23 -0.835659 1 Cl px 94 -0.648188 4 S s
91 -0.611714 4 S px 22 -0.570605 1 Cl s
50 -0.555433 2 C px 6 0.522709 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.045158D-01
MO Center= 6.1D-01, -3.6D-01, -6.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.658902 1 Cl s 110 2.037798 5 H s
94 -1.898771 4 S s 49 -1.578424 2 C s
50 1.412792 2 C px 92 -0.737153 4 S py
97 -0.676600 4 S pz 23 0.611734 1 Cl px
93 0.544537 4 S pz 109 -0.438718 5 H s
Vector 45 Occ=0.000000D+00 E= 5.266523D-01
MO Center= 1.1D-01, -4.0D-03, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.921459 2 C s 22 -4.065918 1 Cl s
94 -3.643416 4 S s 65 -2.790913 3 H s
110 -2.406682 5 H s 51 2.352473 2 C py
66 -2.335734 3 H s 93 -1.875921 4 S pz
23 -1.777365 1 Cl px 111 1.590850 5 H s
Vector 46 Occ=0.000000D+00 E= 5.425491D-01
MO Center= 1.7D-01, -5.1D-01, -4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.372754 2 C s 94 -2.070237 4 S s
110 1.606293 5 H s 22 -1.460026 1 Cl s
51 1.221905 2 C py 19 -1.052095 1 Cl px
92 -1.038049 4 S py 65 -0.931253 3 H s
93 0.853086 4 S pz 97 -0.803062 4 S pz
Vector 47 Occ=0.000000D+00 E= 5.649343D-01
MO Center= -7.1D-01, 1.8D-01, 5.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.513434 2 C s 94 -3.062707 4 S s
22 -2.219164 1 Cl s 51 2.103621 2 C py
66 -1.811071 3 H s 65 -1.751437 3 H s
111 1.738040 5 H s 93 -1.628693 4 S pz
110 -1.323239 5 H s 96 -1.268872 4 S py
Vector 48 Occ=0.000000D+00 E= 5.713780D-01
MO Center= -1.1D+00, -1.5D-01, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.850924 2 C s 19 1.792620 1 Cl px
45 -1.587444 2 C s 94 -1.184160 4 S s
23 -1.172930 1 Cl px 51 0.916526 2 C py
93 0.908972 4 S pz 110 0.896937 5 H s
97 -0.804727 4 S pz 65 -0.716007 3 H s
Vector 49 Occ=0.000000D+00 E= 5.924466D-01
MO Center= -1.1D+00, 3.1D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.177497 2 C s 94 -1.706631 4 S s
48 1.565675 2 C pz 52 -1.556931 2 C pz
21 -1.285715 1 Cl pz 25 1.234146 1 Cl pz
78 1.093598 4 S s 97 -1.028463 4 S pz
93 0.889284 4 S pz 19 -0.855833 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.127835D-01
MO Center= -1.3D+00, 2.4D-01, 8.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.006983 1 Cl py 49 1.564565 2 C s
24 -1.189088 1 Cl py 17 -0.887934 1 Cl py
22 -0.767978 1 Cl s 23 -0.596465 1 Cl px
46 -0.500199 2 C px 51 0.492089 2 C py
78 -0.420139 4 S s 110 0.417163 5 H s
Vector 51 Occ=0.000000D+00 E= 6.197944D-01
MO Center= -1.1D+00, 1.3D-01, 7.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.437248 4 S s 65 -0.993975 3 H s
45 0.980946 2 C s 21 -0.908715 1 Cl pz
52 0.844994 2 C pz 66 -0.816173 3 H s
51 0.743190 2 C py 49 -0.677666 2 C s
97 0.654584 4 S pz 20 0.637438 1 Cl py
Vector 52 Occ=0.000000D+00 E= 6.250875D-01
MO Center= -1.0D+00, -2.5D-02, 5.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.657106 5 H s 110 1.551853 5 H s
21 1.391521 1 Cl pz 93 1.245146 4 S pz
66 1.229514 3 H s 97 -1.077280 4 S pz
25 -0.912697 1 Cl pz 92 -0.805609 4 S py
96 0.711651 4 S py 18 -0.640919 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.509904D-01
MO Center= -5.8D-01, -1.8D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.766274 4 S s 22 -2.328184 1 Cl s
49 2.253810 2 C s 46 -1.304748 2 C px
19 -1.234278 1 Cl px 111 -1.199479 5 H s
65 -1.088961 3 H s 66 -0.932004 3 H s
51 0.879002 2 C py 93 0.850152 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.824821D-01
MO Center= 2.1D-01, -2.1D-01, 8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.546097 2 C s 65 -2.905294 3 H s
94 -2.859536 4 S s 45 1.978668 2 C s
51 1.883513 2 C py 66 -1.771052 3 H s
22 -1.678167 1 Cl s 48 -1.368574 2 C pz
93 -1.320763 4 S pz 78 -1.179369 4 S s
Vector 55 Occ=0.000000D+00 E= 7.183081D-01
MO Center= 4.3D-01, -1.6D-01, 4.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.532692 4 S s 49 4.174761 2 C s
65 -2.560670 3 H s 78 2.090048 4 S s
47 1.664806 2 C py 48 1.509291 2 C pz
52 -1.444823 2 C pz 66 1.445104 3 H s
45 1.360530 2 C s 97 -1.331683 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.358488D-01
MO Center= 6.2D-01, -8.7D-02, 7.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.562459 2 C s 65 -4.075320 3 H s
45 2.224522 2 C s 46 2.022068 2 C px
94 -1.714021 4 S s 47 1.416429 2 C py
22 -1.407091 1 Cl s 48 1.370933 2 C pz
52 -1.296265 2 C pz 78 -1.176140 4 S s
Vector 57 Occ=0.000000D+00 E= 7.755554D-01
MO Center= -5.4D-01, -1.8D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.651290 4 S s 48 1.479681 2 C pz
46 -1.448015 2 C px 22 -1.337022 1 Cl s
93 1.052269 4 S pz 19 -0.887571 1 Cl px
21 -0.848348 1 Cl pz 47 0.670898 2 C py
66 0.646723 3 H s 25 0.602615 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.215046D-01
MO Center= 3.7D-01, -1.1D+00, 6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.918254 2 C s 22 -2.723327 1 Cl s
78 -2.156510 4 S s 47 1.767591 2 C py
94 -1.769954 4 S s 97 -1.624401 4 S pz
111 -1.294344 5 H s 92 -1.246495 4 S py
96 1.221915 4 S py 48 -1.004976 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.343726D-01
MO Center= -6.2D-01, -1.1D-01, 7.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.099474 1 Cl s 94 -2.027388 4 S s
50 1.828093 2 C px 45 -1.414180 2 C s
46 -1.110539 2 C px 78 0.988682 4 S s
97 -0.982645 4 S pz 6 -0.923434 1 Cl s
52 -0.746078 2 C pz 19 0.654404 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.657704D-01
MO Center= 4.0D-01, -3.6D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.712414 4 S s 94 -2.403777 4 S s
47 2.041222 2 C py 66 1.836678 3 H s
64 -1.608399 3 H s 48 1.525550 2 C pz
77 -1.258212 4 S s 51 -1.192567 2 C py
109 -0.955760 5 H s 49 -0.932963 2 C s
Vector 61 Occ=0.000000D+00 E= 8.903144D-01
MO Center= 6.5D-01, 6.7D-02, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.325860 4 S s 65 -0.999004 3 H s
45 0.903165 2 C s 47 0.697807 2 C py
117 -0.651899 5 H pz 22 -0.588109 1 Cl s
93 0.566390 4 S pz 109 0.554828 5 H s
92 -0.540479 4 S py 78 -0.524527 4 S s
Vector 62 Occ=0.000000D+00 E= 9.231248D-01
MO Center= 5.0D-01, 1.4D-02, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.474499 4 S s 78 -1.480736 4 S s
45 1.378399 2 C s 46 1.054200 2 C px
22 -0.962227 1 Cl s 115 0.820072 5 H px
49 -0.815674 2 C s 50 -0.675877 2 C px
96 0.640098 4 S py 52 0.630473 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.612843D-01
MO Center= 6.9D-01, -6.5D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.809732 2 C s 78 -2.965771 4 S s
94 -1.764377 4 S s 77 1.517571 4 S s
52 -1.215443 2 C pz 110 0.827517 5 H s
111 -0.824283 5 H s 65 -0.796630 3 H s
92 -0.701921 4 S py 66 -0.673693 3 H s
Vector 64 Occ=0.000000D+00 E= 9.790423D-01
MO Center= 3.6D-01, -1.7D-02, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.682758 2 C s 45 -1.671538 2 C s
78 1.533480 4 S s 94 -1.517209 4 S s
64 0.955901 3 H s 115 0.796400 5 H px
46 -0.782602 2 C px 51 0.731085 2 C py
66 -0.719066 3 H s 77 -0.698652 4 S s
Vector 65 Occ=0.000000D+00 E= 1.057648D+00
MO Center= 5.4D-01, -3.5D-01, -3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.921022 2 C s 45 -4.237007 2 C s
94 -2.978995 4 S s 78 2.178155 4 S s
22 -1.867317 1 Cl s 64 1.799570 3 H s
51 1.332146 2 C py 66 -1.283873 3 H s
92 1.201946 4 S py 96 -1.080449 4 S py
Vector 66 Occ=0.000000D+00 E= 1.071218D+00
MO Center= -6.9D-02, -3.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -4.042112 2 C s 22 3.772802 1 Cl s
94 -3.472259 4 S s 78 2.800684 4 S s
48 1.446031 2 C pz 97 -1.444880 4 S pz
50 1.371579 2 C px 41 1.154582 2 C s
6 -1.132064 1 Cl s 23 1.128146 1 Cl px
Vector 67 Occ=0.000000D+00 E= 1.195826D+00
MO Center= -1.5D-02, -2.7D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.406071 1 Cl s 6 1.377311 1 Cl s
48 1.099993 2 C pz 5 -0.926584 1 Cl s
45 -0.739397 2 C s 46 0.714438 2 C px
47 -0.687810 2 C py 50 -0.687356 2 C px
78 0.651482 4 S s 23 -0.603521 1 Cl px
Vector 68 Occ=0.000000D+00 E= 1.234164D+00
MO Center= -1.9D-01, -2.2D-01, 6.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.835948 2 C s 22 -2.507472 1 Cl s
64 2.166017 3 H s 45 -1.904330 2 C s
6 1.665323 1 Cl s 5 -1.528795 1 Cl s
23 -1.127720 1 Cl px 58 -0.977212 2 C d -2
46 -0.865804 2 C px 51 0.820900 2 C py
Vector 69 Occ=0.000000D+00 E= 1.291319D+00
MO Center= 3.5D-01, -2.2D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.376621 2 C s 45 2.097667 2 C s
22 -1.492354 1 Cl s 78 -1.370724 4 S s
47 1.125056 2 C py 65 -1.107804 3 H s
61 1.039656 2 C d 1 62 -0.943526 2 C d 2
48 -0.870514 2 C pz 72 0.841868 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.339396D+00
MO Center= 3.0D-01, -3.7D-02, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.744257 2 C s 78 -2.315373 4 S s
6 -1.670500 1 Cl s 65 -1.436171 3 H s
49 1.261190 2 C s 72 1.136154 3 H pz
89 -1.118295 4 S py 116 -1.027465 5 H py
48 -0.998873 2 C pz 5 0.936509 1 Cl s
Vector 71 Occ=0.000000D+00 E= 1.387138D+00
MO Center= 1.2D-01, -4.3D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.301985 2 C s 78 -3.444295 4 S s
48 -2.440317 2 C pz 90 -1.897240 4 S pz
6 -1.547502 1 Cl s 60 1.520593 2 C d 0
93 -1.291679 4 S pz 65 -1.003389 3 H s
66 -0.907012 3 H s 97 0.895777 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.426867D+00
MO Center= 6.5D-01, 1.5D-01, -9.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.902276 2 C s 110 -2.312184 5 H s
78 2.260221 4 S s 116 1.975564 5 H py
94 -1.639328 4 S s 109 -1.588024 5 H s
89 1.440393 4 S py 6 -1.334631 1 Cl s
45 1.288439 2 C s 104 -1.106712 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.468548D+00
MO Center= -1.4D-01, -3.1D-01, 7.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.560343 1 Cl s 46 2.991881 2 C px
48 -2.732007 2 C pz 78 -2.235674 4 S s
94 1.915531 4 S s 47 -1.736082 2 C py
22 -1.726973 1 Cl s 19 1.553888 1 Cl px
90 -1.545459 4 S pz 60 1.518742 2 C d 0
Vector 74 Occ=0.000000D+00 E= 1.617438D+00
MO Center= 6.5D-01, 6.0D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.488596 2 C s 64 -4.352676 3 H s
65 -3.755427 3 H s 45 3.279747 2 C s
94 -2.347748 4 S s 47 2.329582 2 C py
71 2.183442 3 H py 22 -1.847518 1 Cl s
46 1.848832 2 C px 48 1.815793 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837351D+00
MO Center= 7.6D-01, -7.6D-01, -8.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.027594 4 S px 85 -1.697478 4 S px
91 -1.232809 4 S px 49 0.682854 2 C s
90 0.663802 4 S pz 66 -0.636557 3 H s
95 0.634146 4 S px 87 -0.591634 4 S pz
46 -0.508143 2 C px 93 -0.509853 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.897307D+00
MO Center= 7.5D-01, -9.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.917764 4 S py 78 1.983594 4 S s
86 -1.854997 4 S py 92 -1.123983 4 S py
109 -1.123582 5 H s 45 -0.997126 2 C s
48 0.989063 2 C pz 94 -0.802714 4 S s
116 0.572302 5 H py 96 0.513562 4 S py
Vector 77 Occ=0.000000D+00 E= 2.051438D+00
MO Center= 7.4D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.387837 4 S pz 94 -2.617136 4 S s
45 -2.229200 2 C s 78 1.871915 4 S s
48 1.724894 2 C pz 87 -1.725849 4 S pz
49 1.437136 2 C s 88 -1.110189 4 S px
52 -1.093680 2 C pz 109 0.781016 5 H s
Vector 78 Occ=0.000000D+00 E= 2.305492D+00
MO Center= 5.1D-01, -6.5D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.980732 4 S d -2 103 -0.720093 4 S d -2
64 -0.626724 3 H s 49 -0.588721 2 C s
15 -0.417711 1 Cl pz 18 0.404992 1 Cl pz
94 0.399283 4 S s 66 0.344042 3 H s
65 0.325604 3 H s 99 0.307511 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.335420D+00
MO Center= 2.3D-01, -5.6D-01, -4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.512822 4 S s 102 0.900511 4 S d 2
107 -0.865326 4 S d 2 17 -0.853759 1 Cl py
14 0.823280 1 Cl py 109 -0.797653 5 H s
45 -0.768786 2 C s 89 0.690529 4 S py
20 0.514353 1 Cl py 48 0.495722 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.352083D+00
MO Center= 2.8D-01, -5.8D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.863718 4 S d 1 18 -0.838398 1 Cl pz
15 0.804523 1 Cl pz 106 -0.765255 4 S d 1
78 -0.535640 4 S s 21 0.526322 1 Cl pz
45 0.379553 2 C s 100 -0.360940 4 S d 0
9 -0.321162 1 Cl pz 25 -0.319528 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.411357D+00
MO Center= -1.0D+00, -7.6D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.734247 1 Cl py 14 1.579942 1 Cl py
20 1.001910 1 Cl py 78 -0.790399 4 S s
18 0.701805 1 Cl pz 15 -0.642536 1 Cl pz
8 -0.617678 1 Cl py 45 0.591279 2 C s
24 -0.517007 1 Cl py 94 -0.432834 4 S s
Vector 82 Occ=0.000000D+00 E= 2.425083D+00
MO Center= -2.1D-01, -2.9D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.069717 1 Cl pz 15 0.974607 1 Cl pz
94 -0.903578 4 S s 104 -0.760602 4 S d -1
49 0.712224 2 C s 21 0.665239 1 Cl pz
109 -0.668278 5 H s 99 0.651472 4 S d -1
16 -0.611531 1 Cl px 45 0.593648 2 C s
Vector 83 Occ=0.000000D+00 E= 2.431989D+00
MO Center= -4.4D-01, -2.5D-01, -5.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.100233 1 Cl pz 16 1.025833 1 Cl px
109 -0.998275 5 H s 15 -0.990994 1 Cl pz
104 -0.898403 4 S d -1 13 -0.870839 1 Cl px
99 0.674572 4 S d -1 21 -0.651291 1 Cl pz
19 -0.458860 1 Cl px 9 0.385032 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.491196D+00
MO Center= -1.3D+00, 6.7D-02, 6.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.289858 1 Cl px 13 -1.044533 1 Cl px
46 0.937239 2 C px 28 -0.790511 1 Cl d 0
64 -0.704955 3 H s 6 0.524446 1 Cl s
19 -0.524208 1 Cl px 50 -0.518982 2 C px
33 0.480602 1 Cl d 0 45 0.463026 2 C s
Vector 85 Occ=0.000000D+00 E= 2.496193D+00
MO Center= -1.4D+00, 1.2D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.099464 2 C s 27 -0.978531 1 Cl d -1
94 -0.884087 4 S s 22 -0.742659 1 Cl s
65 -0.693339 3 H s 32 0.640234 1 Cl d -1
51 0.434656 2 C py 29 0.378611 1 Cl d 1
64 0.338234 3 H s 66 -0.317607 3 H s
Vector 86 Occ=0.000000D+00 E= 2.512685D+00
MO Center= -4.8D-01, -2.2D-01, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.026160 2 C px 94 1.017478 4 S s
90 -1.010811 4 S pz 16 0.946620 1 Cl px
105 -0.945831 4 S d 0 45 0.924866 2 C s
13 -0.737697 1 Cl px 22 -0.734340 1 Cl s
18 -0.693585 1 Cl pz 100 0.681256 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.589020D+00
MO Center= -2.4D-01, -2.2D-01, -6.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.870195 5 H s 90 1.745219 4 S pz
94 1.158980 4 S s 45 -1.062847 2 C s
105 0.934378 4 S d 0 89 -0.873473 4 S py
48 0.836125 2 C pz 64 -0.785110 3 H s
107 0.710627 4 S d 2 22 -0.687527 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.604767D+00
MO Center= -1.4D+00, 1.1D-01, 7.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.454881 2 C s 94 -0.872783 4 S s
26 0.782814 1 Cl d -2 47 0.772511 2 C py
30 0.726485 1 Cl d 2 31 -0.628332 1 Cl d -2
35 -0.595636 1 Cl d 2 22 -0.387806 1 Cl s
65 -0.382245 3 H s 45 0.353337 2 C s
Vector 89 Occ=0.000000D+00 E= 2.622232D+00
MO Center= -1.2D+00, 4.2D-02, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.418468 2 C s 48 -1.232097 2 C pz
78 -1.044968 4 S s 29 0.932419 1 Cl d 1
90 -0.795209 4 S pz 34 -0.778962 1 Cl d 1
66 -0.741886 3 H s 22 -0.625416 1 Cl s
45 0.584756 2 C s 64 0.579573 3 H s
Vector 90 Occ=0.000000D+00 E= 2.708109D+00
MO Center= -7.1D-01, -8.2D-02, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.651677 2 C s 45 1.597067 2 C s
46 -1.182021 2 C px 6 -1.141821 1 Cl s
90 -0.878141 4 S pz 22 -0.865765 1 Cl s
109 -0.844386 5 H s 19 -0.798219 1 Cl px
64 0.735542 3 H s 65 -0.603439 3 H s
Vector 91 Occ=0.000000D+00 E= 2.749801D+00
MO Center= 7.3D-01, 1.2D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.779588 5 H s 78 -2.421915 4 S s
45 2.171386 2 C s 94 1.465297 4 S s
108 -1.418616 5 H s 110 -1.242054 5 H s
48 -0.987464 2 C pz 64 -0.987823 3 H s
89 -0.959029 4 S py 47 0.724304 2 C py
Vector 92 Occ=0.000000D+00 E= 2.851199D+00
MO Center= 5.7D-01, 9.0D-02, 6.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.988325 3 H s 45 -3.257848 2 C s
49 2.538516 2 C s 47 -1.624834 2 C py
63 -1.413233 3 H s 109 1.297379 5 H s
51 1.107343 2 C py 66 -1.087919 3 H s
71 -0.940794 3 H py 90 0.840702 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.063332D+00
MO Center= 2.1D-01, -4.5D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.042846 2 C s 49 -2.558109 2 C s
64 -2.363546 3 H s 78 -2.246266 4 S s
90 -1.957766 4 S pz 94 1.817435 4 S s
43 1.464042 2 C py 6 -1.095369 1 Cl s
44 -1.072020 2 C pz 16 -0.835830 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.254820D+00
MO Center= -5.7D-02, -3.4D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.485680 1 Cl s 42 1.484239 2 C px
16 1.340157 1 Cl px 64 -1.091664 3 H s
38 -0.948080 2 C px 46 0.915143 2 C px
13 -0.834369 1 Cl px 78 -0.791505 4 S s
90 -0.767440 4 S pz 31 -0.582855 1 Cl d -2
Vector 95 Occ=0.000000D+00 E= 3.311810D+00
MO Center= 3.3D-01, -3.9D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.449998 3 H s 45 -1.099465 2 C s
44 -0.847119 2 C pz 49 0.848025 2 C s
43 -0.778465 2 C py 59 -0.673844 2 C d -1
58 -0.663248 2 C d -2 61 0.575328 2 C d 1
47 -0.549133 2 C py 54 0.523927 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.434523D+00
MO Center= 3.0D-01, -3.9D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.159194 3 H s 43 -1.670855 2 C py
44 -1.637209 2 C pz 45 -1.276052 2 C s
71 -1.224769 3 H py 42 -1.185744 2 C px
65 1.006311 3 H s 90 -0.870472 4 S pz
40 0.813460 2 C pz 39 0.774740 2 C py
Vector 97 Occ=0.000000D+00 E= 3.497032D+00
MO Center= 2.7D-01, -4.9D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.507103 2 C s 64 1.995136 3 H s
58 -0.860737 2 C d -2 45 -0.795958 2 C s
48 -0.736543 2 C pz 66 -0.691578 3 H s
22 -0.683090 1 Cl s 94 -0.686346 4 S s
43 -0.664448 2 C py 47 -0.658598 2 C py
Vector 98 Occ=0.000000D+00 E= 3.532527D+00
MO Center= 1.5D-01, -4.6D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.121310 3 H s 49 1.024832 2 C s
57 -0.875483 2 C d 2 90 -0.768211 4 S pz
62 0.706492 2 C d 2 44 -0.680802 2 C pz
16 0.589381 1 Cl px 43 -0.571689 2 C py
48 -0.545263 2 C pz 6 0.506003 1 Cl s
Vector 99 Occ=0.000000D+00 E= 3.572965D+00
MO Center= 2.3D-01, -5.3D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.235223 3 H s 56 0.958653 2 C d 1
45 -0.698884 2 C s 61 -0.637279 2 C d 1
59 -0.597189 2 C d -1 46 -0.564863 2 C px
54 0.562261 2 C d -1 48 -0.527692 2 C pz
43 -0.490642 2 C py 88 0.406069 4 S px
Vector 100 Occ=0.000000D+00 E= 3.709538D+00
MO Center= 2.8D-01, -5.1D-01, 7.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.624676 4 S s 48 1.287497 2 C pz
6 -1.254603 1 Cl s 60 -1.181335 2 C d 0
46 -1.118959 2 C px 55 0.963656 2 C d 0
94 -0.888185 4 S s 47 0.764265 2 C py
16 -0.694707 1 Cl px 64 -0.695528 3 H s
Vector 101 Occ=0.000000D+00 E= 3.863146D+00
MO Center= 9.2D-01, 4.8D-01, -1.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.175621 5 H px 115 -0.762851 5 H px
114 0.404117 5 H pz 22 -0.353824 1 Cl s
117 -0.263894 5 H pz 91 0.260449 4 S px
49 0.198664 2 C s 46 -0.170964 2 C px
45 -0.165523 2 C s 50 -0.163418 2 C px
Vector 102 Occ=0.000000D+00 E= 3.915427D+00
MO Center= 9.0D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.127414 2 C s 114 0.836571 5 H pz
113 0.788723 5 H py 22 -0.778332 1 Cl s
116 -0.640910 5 H py 78 -0.528570 4 S s
117 -0.491427 5 H pz 65 -0.484393 3 H s
51 0.412759 2 C py 45 0.373772 2 C s
Vector 103 Occ=0.000000D+00 E= 4.030641D+00
MO Center= 8.8D-01, 4.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.720668 4 S s 116 1.019961 5 H py
113 -0.977813 5 H py 110 -0.913432 5 H s
117 -0.629485 5 H pz 114 0.622669 5 H pz
48 0.605877 2 C pz 89 0.588763 4 S py
45 -0.539430 2 C s 69 0.473712 3 H pz
Vector 104 Occ=0.000000D+00 E= 4.103738D+00
MO Center= 7.1D-01, 1.6D-01, 1.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.471348 2 C s 67 -0.948151 3 H px
70 0.928348 3 H px 94 -0.831048 4 S s
68 0.660893 3 H py 47 0.595172 2 C py
46 -0.454973 2 C px 65 -0.454572 3 H s
71 -0.439930 3 H py 62 -0.421492 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.145547D+00
MO Center= 7.5D-01, 2.2D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.729006 2 C s 22 -1.362845 1 Cl s
72 0.972351 3 H pz 69 -0.934392 3 H pz
65 -0.723883 3 H s 110 -0.656365 5 H s
94 -0.544603 4 S s 114 0.537793 5 H pz
117 -0.524393 5 H pz 51 0.498230 2 C py
Vector 106 Occ=0.000000D+00 E= 4.840127D+00
MO Center= 6.1D-01, 1.3D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.455225 2 C s 65 -1.610647 3 H s
45 1.075867 2 C s 94 -1.044889 4 S s
68 -0.939400 3 H py 22 -0.807120 1 Cl s
67 -0.617885 3 H px 69 -0.569449 3 H pz
71 0.546840 3 H py 47 0.539668 2 C py
Vector 107 Occ=0.000000D+00 E= 7.939341D+00
MO Center= 7.7D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.001563 4 S s 75 -2.549985 4 S s
77 -1.844147 4 S s 78 0.823291 4 S s
49 -0.761255 2 C s 111 0.479935 5 H s
74 0.453144 4 S s 94 -0.423966 4 S s
64 0.335394 3 H s 96 -0.334613 4 S py
Vector 108 Occ=0.000000D+00 E= 9.782011D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.179966 1 Cl s 3 -2.671487 1 Cl s
5 -2.045219 1 Cl s 6 1.713928 1 Cl s
22 -1.389172 1 Cl s 94 0.832220 4 S s
45 -0.667001 2 C s 50 -0.580184 2 C px
23 -0.576265 1 Cl px 2 0.480570 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728257D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.298238 4 S px 79 -1.139967 4 S px
85 -0.907605 4 S px 88 0.586119 4 S px
84 0.466664 4 S pz 81 -0.409757 4 S pz
91 -0.328595 4 S px 87 -0.326731 4 S pz
49 0.244730 2 C s 90 0.211544 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734222D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385675 4 S py 80 -1.210922 4 S py
86 -1.006833 4 S py 89 0.809420 4 S py
78 0.370656 4 S s 92 -0.309622 4 S py
45 -0.286898 2 C s 109 -0.257797 5 H s
96 0.174031 4 S py 49 -0.167171 2 C s
Vector 111 Occ=0.000000D+00 E= 1.753800D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.328270 4 S pz 90 1.186127 4 S pz
81 -1.143179 4 S pz 87 -1.074895 4 S pz
45 -1.027185 2 C s 94 -0.808601 4 S s
78 0.749052 4 S s 48 0.539555 2 C pz
49 0.535532 2 C s 82 -0.475408 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356826D+01
MO Center= 2.6D-01, -5.4D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205344 2 C s 36 2.030582 2 C s
41 0.666912 2 C s 49 0.639598 2 C s
64 -0.603048 3 H s 94 -0.436778 4 S s
48 0.231574 2 C pz 43 0.225099 2 C py
46 0.219227 2 C px 71 0.216691 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586097D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.067490 1 Cl py 8 3.038077 1 Cl py
14 -2.159323 1 Cl py 12 -1.320137 1 Cl pz
9 -1.307450 1 Cl pz 17 1.129277 1 Cl py
15 0.929022 1 Cl pz 10 0.837160 1 Cl px
7 0.829103 1 Cl px 13 -0.589402 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592353D+01
MO Center= -1.6D+00, 1.8D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.154198 1 Cl pz 9 3.125724 1 Cl pz
15 -2.230440 1 Cl pz 18 1.184253 1 Cl pz
11 1.138935 1 Cl py 8 1.128636 1 Cl py
10 0.801629 1 Cl px 14 -0.805212 1 Cl py
7 0.794490 1 Cl px 21 -0.572723 1 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.667042D+01
MO Center= -1.5D+00, 1.7D-01, 8.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.306008 1 Cl px 10 3.312636 1 Cl px
13 -2.488014 1 Cl px 16 1.589055 1 Cl px
8 -1.094094 1 Cl py 11 -1.096241 1 Cl py
14 0.823850 1 Cl py 6 0.768205 1 Cl s
45 -0.604324 2 C s 46 0.539343 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884462D+02
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880464 4 S s 73 -1.538450 4 S s
75 -1.363631 4 S s 76 0.906659 4 S s
77 -0.400326 4 S s 78 0.193697 4 S s
49 -0.176129 2 C s 111 0.104993 5 H s
94 -0.102198 4 S s 22 0.081154 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150789D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918304 1 Cl s 1 -1.542224 1 Cl s
3 -1.454724 1 Cl s 4 0.992330 1 Cl s
5 -0.462398 1 Cl s 6 0.380098 1 Cl s
22 -0.317474 1 Cl s 94 0.189460 4 S s
45 -0.144281 2 C s 50 -0.133745 2 C px
center of mass
--------------
x = -0.58166292 y = -0.56384826 z = 0.18358370
moments of inertia (a.u.)
------------------
278.115103601411 133.041163823450 229.399348717575
133.041163823450 571.202925892513 -89.339624284233
229.399348717575 -89.339624284233 412.467505840295
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.558941 10.525716 10.525716 -20.492492
1 0 1 0 1.091125 11.697604 11.697604 -22.304083
1 0 0 1 -0.442796 -3.364946 -3.364946 6.287097
2 2 0 0 -34.020753 -111.273660 -111.273660 188.526566
2 1 1 0 2.221828 26.926484 26.926484 -51.631139
2 1 0 1 2.971105 60.346650 60.346650 -117.722195
2 0 2 0 -31.394149 -37.307613 -37.307613 43.221078
2 0 1 1 0.611888 -19.452772 -19.452772 39.517432
2 0 0 2 -32.698218 -74.586316 -74.586316 116.474413
Line search:
step= 1.00 grad=-1.3D-05 hess= 3.0D-06 energy= -897.315661 mode=downhill
new step= 2.08 predicted energy= -897.315665
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.55788295 0.17756027 0.83299627
2 C 6.0000 0.24816076 -0.55063021 0.72672671
3 H 1.0000 0.79024152 0.27748779 1.20590170
4 S 16.0000 0.77585236 -0.76887433 -0.92385181
5 H 1.0000 0.92423904 0.47438062 -1.58894531
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 123.8311226623
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-20.5355147003 -22.3656203978 6.3431000748
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 408.1
Time prior to 1st pass: 408.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3156585026 -1.02D+03 1.31D-04 2.77D-05 408.8
d= 0,ls=0.0,diis 2 -897.3156641071 -5.60D-06 4.11D-05 6.44D-06 409.6
d= 0,ls=0.0,diis 3 -897.3156630827 1.02D-06 5.50D-05 1.36D-05 410.3
d= 0,ls=0.0,diis 4 -897.3156648400 -1.76D-06 2.78D-05 8.62D-07 411.1
d= 0,ls=0.0,diis 5 -897.3156649782 -1.38D-07 4.70D-06 8.72D-08 411.8
Total DFT energy = -897.315664978190
One electron energy = -1493.100845249087
Coulomb energy = 531.746504430045
Exchange-Corr. energy = -59.792446821419
Nuclear repulsion energy = 123.831122662270
Numeric. integr. density = 42.000003890876
Total iterative time = 3.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004767D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785609D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.725830D+00
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563347 2 C s 37 0.462718 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968504D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610460 1 Cl s 3 0.496129 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062169 1 Cl s 6 -0.028528 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.489073D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593015 4 S s 75 0.515685 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057340 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793588D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.137039 1 Cl px 8 -0.467750 1 Cl py
10 0.306741 1 Cl px 11 -0.126184 1 Cl py
9 -0.075406 1 Cl pz 13 0.050451 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785216D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.196540 1 Cl pz 12 0.322713 1 Cl pz
8 0.234855 1 Cl py 7 0.175965 1 Cl px
11 0.063342 1 Cl py 15 0.052722 1 Cl pz
10 0.047459 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.784963D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.115273 1 Cl py 7 0.439982 1 Cl px
11 0.300792 1 Cl py 9 -0.283612 1 Cl pz
10 0.118666 1 Cl px 12 -0.076491 1 Cl pz
14 0.049125 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512380D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.536247 4 S pz 83 -0.428956 4 S py
81 0.286589 4 S pz 80 -0.229175 4 S py
82 -0.166591 4 S px 79 -0.089035 4 S px
87 0.047683 4 S pz 86 -0.037532 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506399D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.556597 4 S py 84 0.377586 4 S pz
80 0.297515 4 S py 82 -0.216913 4 S px
81 0.201898 4 S pz 79 -0.115963 4 S px
86 0.048266 4 S py 87 0.033310 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501474D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651805 4 S px 79 0.348497 4 S px
84 0.262936 4 S pz 81 0.140592 4 S pz
83 0.075597 4 S py 85 0.055827 4 S px
80 0.040424 4 S py
Vector 12 Occ=2.000000D+00 E=-5.525261D-01
MO Center= -7.8D-01, -7.3D-02, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.480090 1 Cl s 6 0.456039 1 Cl s
4 -0.320130 1 Cl s 77 0.235296 4 S s
41 0.216890 2 C s 3 -0.173827 1 Cl s
78 0.145128 4 S s 76 -0.133678 4 S s
2 0.085683 1 Cl s 37 -0.081514 2 C s
Vector 13 Occ=2.000000D+00 E=-4.902319D-01
MO Center= 5.7D-02, -3.5D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.499471 4 S s 5 -0.347834 1 Cl s
6 -0.327715 1 Cl s 78 0.303865 4 S s
76 -0.278353 4 S s 4 0.227476 1 Cl s
75 -0.165162 4 S s 41 0.143967 2 C s
3 0.123547 1 Cl s 45 0.081642 2 C s
Vector 14 Occ=2.000000D+00 E=-3.363538D-01
MO Center= 3.2D-01, -2.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.354659 2 C s 77 -0.296353 4 S s
45 0.246760 2 C s 78 -0.225493 4 S s
6 -0.188972 1 Cl s 5 -0.179881 1 Cl s
76 0.160730 4 S s 90 0.158238 4 S pz
64 0.147691 3 H s 37 -0.128910 2 C s
Vector 15 Occ=2.000000D+00 E=-2.103254D-01
MO Center= 5.4D-01, -3.0D-01, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.242868 4 S pz 89 -0.217600 4 S py
109 -0.177463 5 H s 44 -0.152289 2 C pz
43 -0.136235 2 C py 64 -0.129944 3 H s
87 0.129645 4 S pz 108 -0.116670 5 H s
86 -0.115997 4 S py 110 -0.107079 5 H s
Vector 16 Occ=2.000000D+00 E=-1.620215D-01
MO Center= -6.1D-01, -9.5D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.320504 1 Cl px 42 -0.225390 2 C px
7 -0.205244 1 Cl px 17 -0.197286 1 Cl py
19 0.166067 1 Cl px 46 -0.151119 2 C px
13 0.149936 1 Cl px 38 -0.143995 2 C px
88 -0.132515 4 S px 8 0.124771 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.188663D-01
MO Center= 1.4D-01, -5.4D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.305122 4 S py 78 -0.245520 4 S s
18 -0.242420 1 Cl pz 90 0.177905 4 S pz
77 -0.164368 4 S s 86 0.161433 4 S py
44 -0.152307 2 C pz 9 0.150827 1 Cl pz
21 -0.142784 1 Cl pz 92 0.130419 4 S py
Vector 18 Occ=2.000000D+00 E=-8.457668D-02
MO Center= -1.1D+00, -2.1D-02, 5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.416482 1 Cl py 20 0.272202 1 Cl py
8 -0.257959 1 Cl py 16 0.224741 1 Cl px
14 0.190517 1 Cl py 89 -0.150918 4 S py
19 0.149596 1 Cl px 78 0.147488 4 S s
7 -0.141999 1 Cl px 18 -0.138011 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.433710D-02
MO Center= -1.0D+00, -1.3D-02, 5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.443485 1 Cl pz 21 0.308740 1 Cl pz
9 -0.275415 1 Cl pz 15 0.205779 1 Cl pz
17 0.166044 1 Cl py 90 0.165065 4 S pz
89 0.139259 4 S py 16 0.137168 1 Cl px
20 0.115389 1 Cl py 64 -0.107029 3 H s
Vector 20 Occ=2.000000D+00 E=-3.052133D-02
MO Center= 4.5D-01, -5.8D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497425 4 S px 91 0.310145 4 S px
85 0.239266 4 S px 16 0.182323 1 Cl px
90 0.179093 4 S pz 49 -0.172390 2 C s
82 -0.167061 4 S px 18 -0.131667 1 Cl pz
19 0.122858 1 Cl px 93 0.117837 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.292004D-02
MO Center= 9.4D-02, -5.2D-01, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360850 2 C s 47 -0.285252 2 C py
43 -0.263362 2 C py 51 -0.249141 2 C py
110 0.244488 5 H s 111 0.236931 5 H s
49 -0.220086 2 C s 17 0.213448 1 Cl py
22 0.213865 1 Cl s 78 -0.209459 4 S s
Vector 22 Occ=0.000000D+00 E= 1.098006D-01
MO Center= 1.3D+00, 8.8D-01, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.560460 5 H s 94 2.383343 4 S s
66 -1.137475 3 H s 96 0.933284 4 S py
49 0.782144 2 C s 22 -0.446743 1 Cl s
52 0.358666 2 C pz 51 0.215949 2 C py
45 0.209379 2 C s 93 -0.197137 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.272994D-01
MO Center= 1.0D+00, 1.1D-01, 6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.376430 2 C s 94 -3.418271 4 S s
66 -2.897860 3 H s 111 1.439292 5 H s
22 -1.269492 1 Cl s 51 1.152166 2 C py
96 -0.889064 4 S py 97 -0.867583 4 S pz
23 -0.601989 1 Cl px 52 -0.551711 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.399073D-01
MO Center= -1.2D+00, 5.7D-01, 9.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.104464 3 H s 22 -1.769017 1 Cl s
94 1.629032 4 S s 50 -1.596520 2 C px
23 -1.259347 1 Cl px 111 -0.998218 5 H s
24 0.654557 1 Cl py 49 -0.538065 2 C s
96 0.360939 4 S py 95 0.332364 4 S px
Vector 25 Occ=0.000000D+00 E= 1.568318D-01
MO Center= 1.3D+00, -5.2D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.180307 2 C s 22 2.015923 1 Cl s
66 2.023657 3 H s 97 -1.752256 4 S pz
111 -1.710902 5 H s 95 1.187852 4 S px
51 -1.106312 2 C py 23 0.976708 1 Cl px
50 0.648904 2 C px 92 0.632883 4 S py
Vector 26 Occ=0.000000D+00 E= 1.676451D-01
MO Center= -4.9D-01, -1.0D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.545486 4 S s 95 -1.369846 4 S px
52 1.317473 2 C pz 96 -1.105324 4 S py
66 -1.096133 3 H s 49 -0.864908 2 C s
92 0.731929 4 S py 23 -0.697983 1 Cl px
51 0.578371 2 C py 111 0.460796 5 H s
Vector 27 Occ=0.000000D+00 E= 1.798501D-01
MO Center= 1.2D+00, -1.1D+00, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.195540 4 S s 97 3.779361 4 S pz
49 -2.958917 2 C s 66 -2.870655 3 H s
111 2.073222 5 H s 52 1.983810 2 C pz
96 -1.253589 4 S py 51 1.200709 2 C py
50 -0.859510 2 C px 22 -0.618782 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.976416D-01
MO Center= 4.4D-01, -5.6D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.491869 4 S s 49 4.346039 2 C s
52 -2.058836 2 C pz 22 -1.892501 1 Cl s
96 -1.810934 4 S py 66 1.345262 3 H s
110 1.016465 5 H s 51 0.945208 2 C py
97 -0.807712 4 S pz 50 -0.633887 2 C px
Vector 29 Occ=0.000000D+00 E= 2.093489D-01
MO Center= -8.5D-01, 1.3D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.298432 2 C s 111 -2.104769 5 H s
22 -1.577109 1 Cl s 23 -1.241750 1 Cl px
94 1.219590 4 S s 95 1.094209 4 S px
50 -1.066035 2 C px 25 1.002295 1 Cl pz
96 0.933262 4 S py 78 -0.777404 4 S s
Vector 30 Occ=0.000000D+00 E= 2.119242D-01
MO Center= -1.3D+00, 2.8D-02, 6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.620304 2 C s 24 1.284690 1 Cl py
94 -1.083554 4 S s 95 0.951300 4 S px
25 -0.883369 1 Cl pz 111 -0.794454 5 H s
97 -0.773790 4 S pz 23 -0.679827 1 Cl px
22 -0.656513 1 Cl s 20 -0.637860 1 Cl py
Vector 31 Occ=0.000000D+00 E= 2.166178D-01
MO Center= -7.9D-01, 6.4D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.496261 5 H s 94 -1.445602 4 S s
66 -1.179238 3 H s 96 -1.181333 4 S py
24 1.133300 1 Cl py 23 0.860559 1 Cl px
97 0.831199 4 S pz 25 0.763511 1 Cl pz
78 0.615223 4 S s 92 0.526077 4 S py
Vector 32 Occ=0.000000D+00 E= 2.269637D-01
MO Center= 4.2D-01, -2.6D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.196030 2 C s 94 -8.493937 4 S s
22 -3.901109 1 Cl s 111 3.264259 5 H s
96 -2.635106 4 S py 52 -2.490674 2 C pz
51 2.350567 2 C py 23 -1.447377 1 Cl px
50 -1.414272 2 C px 95 1.080721 4 S px
Vector 33 Occ=0.000000D+00 E= 2.350845D-01
MO Center= 5.3D-01, -5.8D-01, 5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.177399 4 S s 52 3.197284 2 C pz
111 -2.251079 5 H s 66 -2.058217 3 H s
50 -1.821219 2 C px 93 1.530900 4 S pz
51 1.496504 2 C py 22 -1.400501 1 Cl s
49 -1.391633 2 C s 96 1.130355 4 S py
Vector 34 Occ=0.000000D+00 E= 2.491256D-01
MO Center= 1.4D-01, -5.7D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.321873 2 C s 94 -8.609031 4 S s
111 2.496869 5 H s 96 -2.402836 4 S py
66 -2.169266 3 H s 51 2.046818 2 C py
50 2.008111 2 C px 97 -1.851298 4 S pz
23 -1.251807 1 Cl px 110 1.172618 5 H s
Vector 35 Occ=0.000000D+00 E= 2.522647D-01
MO Center= -4.7D-01, -5.3D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.849904 4 S s 49 4.816306 2 C s
22 -2.746047 1 Cl s 50 -2.657656 2 C px
66 2.087676 3 H s 95 1.728960 4 S px
25 -1.672743 1 Cl pz 97 -1.070488 4 S pz
110 0.992214 5 H s 23 -0.932399 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.784177D-01
MO Center= 4.0D-01, -8.5D-01, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.435256 4 S s 66 -4.991709 3 H s
97 4.710837 4 S pz 52 4.419995 2 C pz
51 4.387297 2 C py 49 -3.103253 2 C s
111 2.648505 5 H s 96 -1.929105 4 S py
93 -1.397548 4 S pz 95 -1.148370 4 S px
Vector 37 Occ=0.000000D+00 E= 2.835087D-01
MO Center= 9.9D-01, -1.2D-01, 1.0D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.093198 2 C s 94 -8.454760 4 S s
66 -4.351580 3 H s 22 -3.106572 1 Cl s
52 -2.304739 2 C pz 97 -1.769108 4 S pz
51 1.644375 2 C py 93 -1.388837 4 S pz
45 -0.950795 2 C s 78 -0.935341 4 S s
Vector 38 Occ=0.000000D+00 E= 3.147371D-01
MO Center= -7.5D-01, -2.6D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.032874 1 Cl s 94 -8.810733 4 S s
50 5.190041 2 C px 49 -4.877495 2 C s
23 3.919173 1 Cl px 52 -2.684236 2 C pz
97 -2.366781 4 S pz 51 -2.346016 2 C py
24 -1.866525 1 Cl py 66 1.326924 3 H s
Vector 39 Occ=0.000000D+00 E= 3.396400D-01
MO Center= 6.4D-01, 3.1D-03, 4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.328383 2 C s 94 -8.679147 4 S s
65 -4.965719 3 H s 22 -4.685668 1 Cl s
52 -2.707454 2 C pz 51 2.668855 2 C py
97 -2.349920 4 S pz 45 1.628382 2 C s
47 1.381066 2 C py 23 -1.286638 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.524835D-01
MO Center= 7.2D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.105174 2 C s 92 2.177889 4 S py
22 -2.017075 1 Cl s 93 1.983389 4 S pz
96 -1.506243 4 S py 65 -1.332662 3 H s
97 -1.198992 4 S pz 51 1.167048 2 C py
78 0.821037 4 S s 45 -0.779647 2 C s
Vector 41 Occ=0.000000D+00 E= 4.585829D-01
MO Center= 6.8D-01, -1.0D+00, -8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.367819 4 S s 96 2.523756 4 S py
92 -2.155297 4 S py 49 -1.967243 2 C s
93 1.906670 4 S pz 111 -1.494754 5 H s
52 1.370861 2 C pz 97 -0.787749 4 S pz
110 -0.572865 5 H s 89 0.537889 4 S py
Vector 42 Occ=0.000000D+00 E= 4.661959D-01
MO Center= 8.1D-01, -7.8D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.632953 4 S px 95 -1.838525 4 S px
94 -1.381331 4 S s 88 -0.919985 4 S px
66 0.851307 3 H s 97 -0.771590 4 S pz
50 0.682973 2 C px 22 0.648473 1 Cl s
65 -0.554372 3 H s 93 0.551749 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.989542D-01
MO Center= -3.7D-02, -2.3D-01, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.829231 5 H s 19 1.006559 1 Cl px
66 0.991776 3 H s 23 -0.854385 1 Cl px
92 -0.826523 4 S py 94 -0.644682 4 S s
22 -0.637059 1 Cl s 91 -0.604178 4 S px
50 -0.580067 2 C px 6 0.527488 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.044974D-01
MO Center= 6.0D-01, -3.5D-01, -6.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.661531 1 Cl s 110 2.090701 5 H s
94 -1.927848 4 S s 49 -1.594041 2 C s
50 1.405888 2 C px 92 -0.751331 4 S py
97 -0.688621 4 S pz 23 0.598391 1 Cl px
93 0.559092 4 S pz 109 -0.453647 5 H s
Vector 45 Occ=0.000000D+00 E= 5.266603D-01
MO Center= 1.0D-01, -2.3D-03, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.858663 2 C s 22 -4.030996 1 Cl s
94 -3.632034 4 S s 65 -2.776321 3 H s
110 -2.408471 5 H s 51 2.327636 2 C py
66 -2.321466 3 H s 93 -1.875965 4 S pz
23 -1.769670 1 Cl px 111 1.586126 5 H s
Vector 46 Occ=0.000000D+00 E= 5.426124D-01
MO Center= 1.7D-01, -5.1D-01, -4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.403742 2 C s 94 -2.053092 4 S s
110 1.580697 5 H s 22 -1.484880 1 Cl s
51 1.225881 2 C py 19 -1.052857 1 Cl px
92 -1.027836 4 S py 65 -0.937174 3 H s
93 0.843866 4 S pz 97 -0.796711 4 S pz
Vector 47 Occ=0.000000D+00 E= 5.649726D-01
MO Center= -7.1D-01, 1.8D-01, 4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.506709 2 C s 94 -3.054501 4 S s
22 -2.230296 1 Cl s 51 2.097609 2 C py
66 -1.808996 3 H s 65 -1.750133 3 H s
111 1.740950 5 H s 93 -1.649463 4 S pz
110 -1.339445 5 H s 96 -1.264517 4 S py
Vector 48 Occ=0.000000D+00 E= 5.715890D-01
MO Center= -1.1D+00, -1.5D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.009150 2 C s 19 1.776088 1 Cl px
45 -1.576812 2 C s 94 -1.238177 4 S s
23 -1.182111 1 Cl px 51 0.969483 2 C py
93 0.879330 4 S pz 110 0.865359 5 H s
97 -0.790320 4 S pz 65 -0.756892 3 H s
Vector 49 Occ=0.000000D+00 E= 5.923084D-01
MO Center= -1.1D+00, 3.0D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.211130 2 C s 94 -1.721128 4 S s
48 1.571674 2 C pz 52 -1.560518 2 C pz
21 -1.284008 1 Cl pz 25 1.234179 1 Cl pz
78 1.104197 4 S s 97 -1.031926 4 S pz
93 0.893301 4 S pz 19 -0.862046 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.127000D-01
MO Center= -1.3D+00, 2.4D-01, 8.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.007754 1 Cl py 49 1.577775 2 C s
24 -1.187348 1 Cl py 17 -0.887456 1 Cl py
22 -0.777361 1 Cl s 23 -0.594708 1 Cl px
46 -0.506293 2 C px 51 0.489058 2 C py
78 -0.420373 4 S s 110 0.413340 5 H s
Vector 51 Occ=0.000000D+00 E= 6.196686D-01
MO Center= -1.1D+00, 1.3D-01, 7.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.463433 4 S s 65 -0.995248 3 H s
45 0.989128 2 C s 21 -0.912413 1 Cl pz
52 0.853595 2 C pz 66 -0.818797 3 H s
51 0.743498 2 C py 49 -0.706021 2 C s
97 0.658268 4 S pz 20 0.637147 1 Cl py
Vector 52 Occ=0.000000D+00 E= 6.249390D-01
MO Center= -1.0D+00, -2.6D-02, 5.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.654716 5 H s 110 1.549901 5 H s
21 1.391919 1 Cl pz 93 1.243712 4 S pz
66 1.218895 3 H s 97 -1.073510 4 S pz
25 -0.910787 1 Cl pz 92 -0.801104 4 S py
96 0.707538 4 S py 18 -0.640842 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.507379D-01
MO Center= -5.9D-01, -1.7D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.748340 4 S s 22 -2.350250 1 Cl s
49 2.296804 2 C s 46 -1.304063 2 C px
19 -1.239305 1 Cl px 111 -1.181458 5 H s
65 -1.103663 3 H s 66 -0.945128 3 H s
51 0.891267 2 C py 93 0.835965 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.822470D-01
MO Center= 2.1D-01, -2.1D-01, 8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.496802 2 C s 65 -2.892910 3 H s
94 -2.837354 4 S s 45 1.986319 2 C s
51 1.868271 2 C py 66 -1.760582 3 H s
22 -1.650072 1 Cl s 48 -1.375156 2 C pz
93 -1.319300 4 S pz 78 -1.200021 4 S s
Vector 55 Occ=0.000000D+00 E= 7.182344D-01
MO Center= 4.4D-01, -1.5D-01, 6.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.543673 4 S s 49 4.230980 2 C s
65 -2.603403 3 H s 78 2.081601 4 S s
47 1.683277 2 C py 48 1.522269 2 C pz
52 -1.450189 2 C pz 66 1.453963 3 H s
45 1.378400 2 C s 97 -1.345991 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.357233D-01
MO Center= 6.2D-01, -9.2D-02, 7.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.504449 2 C s 65 -4.036272 3 H s
45 2.201137 2 C s 46 2.033927 2 C px
94 -1.678355 4 S s 47 1.394195 2 C py
22 -1.380046 1 Cl s 48 1.355293 2 C pz
52 -1.286563 2 C pz 78 -1.196144 4 S s
Vector 57 Occ=0.000000D+00 E= 7.758694D-01
MO Center= -5.3D-01, -1.8D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.648441 4 S s 48 1.486201 2 C pz
46 -1.444159 2 C px 22 -1.342373 1 Cl s
93 1.049086 4 S pz 19 -0.885321 1 Cl px
21 -0.850894 1 Cl pz 47 0.668669 2 C py
66 0.643176 3 H s 25 0.604564 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.215479D-01
MO Center= 3.7D-01, -1.1D+00, 5.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.894194 2 C s 22 -2.680465 1 Cl s
78 -2.154983 4 S s 94 -1.776859 4 S s
47 1.750881 2 C py 97 -1.636127 4 S pz
111 -1.298130 5 H s 92 -1.250172 4 S py
96 1.228728 4 S py 48 -1.004532 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.346496D-01
MO Center= -6.3D-01, -1.1D-01, 7.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.153918 1 Cl s 94 -2.019141 4 S s
50 1.845760 2 C px 45 -1.414950 2 C s
46 -1.108525 2 C px 78 1.004866 4 S s
97 -0.960079 4 S pz 6 -0.923617 1 Cl s
52 -0.738640 2 C pz 19 0.660078 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.656691D-01
MO Center= 4.0D-01, -3.6D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.717050 4 S s 94 -2.437516 4 S s
47 2.053892 2 C py 66 1.837299 3 H s
64 -1.610035 3 H s 48 1.531610 2 C pz
77 -1.257420 4 S s 51 -1.201989 2 C py
109 -0.946893 5 H s 49 -0.888471 2 C s
Vector 61 Occ=0.000000D+00 E= 8.907629D-01
MO Center= 6.5D-01, 6.9D-02, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.304958 4 S s 65 -1.006198 3 H s
45 0.905270 2 C s 47 0.709863 2 C py
117 -0.654436 5 H pz 22 -0.600910 1 Cl s
93 0.569750 4 S pz 109 0.548718 5 H s
92 -0.541178 4 S py 78 -0.526072 4 S s
Vector 62 Occ=0.000000D+00 E= 9.228560D-01
MO Center= 5.1D-01, 1.5D-02, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.477272 4 S s 78 -1.493716 4 S s
45 1.393551 2 C s 46 1.058403 2 C px
22 -0.965158 1 Cl s 115 0.822108 5 H px
49 -0.808771 2 C s 50 -0.676725 2 C px
96 0.643399 4 S py 52 0.630268 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.621737D-01
MO Center= 6.9D-01, -6.5D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.863190 2 C s 78 -2.924477 4 S s
94 -1.816242 4 S s 77 1.501394 4 S s
52 -1.221174 2 C pz 110 0.817234 5 H s
111 -0.807075 5 H s 65 -0.794217 3 H s
66 -0.683273 3 H s 92 -0.684819 4 S py
Vector 64 Occ=0.000000D+00 E= 9.788754D-01
MO Center= 3.6D-01, -2.3D-02, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.683082 2 C s 45 -1.704776 2 C s
78 1.590493 4 S s 94 -1.527062 4 S s
64 0.962286 3 H s 115 0.789434 5 H px
46 -0.784317 2 C px 51 0.734425 2 C py
77 -0.724607 4 S s 66 -0.718543 3 H s
Vector 65 Occ=0.000000D+00 E= 1.057375D+00
MO Center= 5.3D-01, -3.6D-01, -3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.896967 2 C s 45 -4.267274 2 C s
94 -2.994999 4 S s 78 2.204517 4 S s
22 -1.844459 1 Cl s 64 1.802354 3 H s
51 1.318735 2 C py 66 -1.272015 3 H s
92 1.201326 4 S py 96 -1.081390 4 S py
Vector 66 Occ=0.000000D+00 E= 1.071509D+00
MO Center= -6.5D-02, -3.4D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -4.023510 2 C s 22 3.804409 1 Cl s
94 -3.464068 4 S s 78 2.797934 4 S s
48 1.455445 2 C pz 97 -1.439434 4 S pz
50 1.380153 2 C px 41 1.148551 2 C s
23 1.136676 1 Cl px 6 -1.130741 1 Cl s
Vector 67 Occ=0.000000D+00 E= 1.196468D+00
MO Center= -1.1D-02, -2.7D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.373902 1 Cl s 22 -1.379029 1 Cl s
48 1.115065 2 C pz 5 -0.920553 1 Cl s
45 -0.737023 2 C s 46 0.725007 2 C px
47 -0.685733 2 C py 50 -0.685889 2 C px
78 0.658124 4 S s 59 0.605428 2 C d -1
Vector 68 Occ=0.000000D+00 E= 1.234346D+00
MO Center= -1.9D-01, -2.1D-01, 6.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.827510 2 C s 22 -2.522399 1 Cl s
64 2.162513 3 H s 45 -1.900514 2 C s
6 1.676440 1 Cl s 5 -1.537356 1 Cl s
23 -1.133672 1 Cl px 58 -0.978178 2 C d -2
46 -0.859189 2 C px 51 0.821726 2 C py
Vector 69 Occ=0.000000D+00 E= 1.291551D+00
MO Center= 3.5D-01, -2.2D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.378008 2 C s 45 2.080404 2 C s
22 -1.504191 1 Cl s 78 -1.354857 4 S s
47 1.119244 2 C py 65 -1.103001 3 H s
61 1.043859 2 C d 1 62 -0.939286 2 C d 2
48 -0.858467 2 C pz 72 0.841463 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.339349D+00
MO Center= 3.1D-01, -3.4D-02, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.770558 2 C s 78 -2.349754 4 S s
6 -1.670353 1 Cl s 65 -1.428220 3 H s
49 1.206327 2 C s 72 1.127805 3 H pz
89 -1.125081 4 S py 116 -1.040044 5 H py
48 -1.005505 2 C pz 110 0.952066 5 H s
Vector 71 Occ=0.000000D+00 E= 1.387590D+00
MO Center= 1.2D-01, -4.3D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.307108 2 C s 78 -3.447365 4 S s
48 -2.444411 2 C pz 90 -1.912218 4 S pz
6 -1.536888 1 Cl s 60 1.527859 2 C d 0
93 -1.294133 4 S pz 65 -0.985781 3 H s
66 -0.904418 3 H s 97 0.900355 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.425819D+00
MO Center= 6.5D-01, 1.4D-01, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.912370 2 C s 110 -2.299304 5 H s
78 2.234463 4 S s 116 1.956973 5 H py
94 -1.642038 4 S s 109 -1.559266 5 H s
89 1.413384 4 S py 6 -1.353612 1 Cl s
45 1.312341 2 C s 104 -1.100567 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.468178D+00
MO Center= -1.4D-01, -3.1D-01, 7.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.568964 1 Cl s 46 2.998101 2 C px
48 -2.736737 2 C pz 78 -2.241621 4 S s
94 1.918310 4 S s 22 -1.729308 1 Cl s
47 -1.735274 2 C py 19 1.556947 1 Cl px
90 -1.544573 4 S pz 60 1.518277 2 C d 0
Vector 74 Occ=0.000000D+00 E= 1.617063D+00
MO Center= 6.5D-01, 6.1D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.475093 2 C s 64 -4.351468 3 H s
65 -3.749024 3 H s 45 3.273466 2 C s
94 -2.344446 4 S s 47 2.326207 2 C py
71 2.180965 3 H py 22 -1.841575 1 Cl s
46 1.849912 2 C px 48 1.817576 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837487D+00
MO Center= 7.6D-01, -7.6D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.028302 4 S px 85 -1.697284 4 S px
91 -1.232291 4 S px 49 0.676591 2 C s
90 0.664259 4 S pz 66 -0.636317 3 H s
95 0.633292 4 S px 87 -0.592290 4 S pz
46 -0.509600 2 C px 93 -0.510146 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.898018D+00
MO Center= 7.5D-01, -9.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.913340 4 S py 78 1.990553 4 S s
86 -1.854635 4 S py 92 -1.120386 4 S py
109 -1.112518 5 H s 45 -1.005945 2 C s
48 0.994211 2 C pz 94 -0.816462 4 S s
116 0.571062 5 H py 96 0.509222 4 S py
Vector 77 Occ=0.000000D+00 E= 2.051804D+00
MO Center= 7.4D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.387455 4 S pz 94 -2.628909 4 S s
45 -2.238639 2 C s 78 1.879661 4 S s
48 1.724986 2 C pz 87 -1.725039 4 S pz
49 1.446619 2 C s 88 -1.113664 4 S px
52 -1.096796 2 C pz 109 0.773070 5 H s
Vector 78 Occ=0.000000D+00 E= 2.305581D+00
MO Center= 5.0D-01, -6.5D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.980919 4 S d -2 103 -0.720038 4 S d -2
64 -0.627528 3 H s 49 -0.594802 2 C s
15 -0.418700 1 Cl pz 18 0.406060 1 Cl pz
94 0.398168 4 S s 66 0.346244 3 H s
65 0.326886 3 H s 99 0.306914 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.336203D+00
MO Center= 2.2D-01, -5.6D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.513809 4 S s 102 0.895927 4 S d 2
17 -0.856731 1 Cl py 107 -0.860661 4 S d 2
14 0.825593 1 Cl py 109 -0.789905 5 H s
45 -0.775089 2 C s 89 0.691001 4 S py
20 0.516732 1 Cl py 48 0.496861 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.352190D+00
MO Center= 2.8D-01, -5.8D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.863942 4 S d 1 18 -0.833151 1 Cl pz
15 0.799438 1 Cl pz 106 -0.767411 4 S d 1
78 -0.567965 4 S s 21 0.524125 1 Cl pz
45 0.398499 2 C s 100 -0.354824 4 S d 0
9 -0.319111 1 Cl pz 25 -0.318743 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.411405D+00
MO Center= -1.0D+00, -7.9D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.732422 1 Cl py 14 1.578055 1 Cl py
20 1.000220 1 Cl py 78 -0.800065 4 S s
18 0.698238 1 Cl pz 15 -0.639126 1 Cl pz
8 -0.616906 1 Cl py 45 0.604566 2 C s
24 -0.516167 1 Cl py 94 -0.432130 4 S s
Vector 82 Occ=0.000000D+00 E= 2.425314D+00
MO Center= -2.3D-01, -2.9D-01, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.086565 1 Cl pz 15 0.989605 1 Cl pz
94 -0.904083 4 S s 104 -0.751545 4 S d -1
49 0.707049 2 C s 21 0.674984 1 Cl pz
109 -0.657192 5 H s 99 0.644620 4 S d -1
16 -0.627148 1 Cl px 45 0.586790 2 C s
Vector 83 Occ=0.000000D+00 E= 2.432145D+00
MO Center= -4.2D-01, -2.6D-01, -7.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.083980 1 Cl pz 16 1.017343 1 Cl px
109 -1.002035 5 H s 15 -0.976129 1 Cl pz
104 -0.906757 4 S d -1 13 -0.863496 1 Cl px
99 0.682783 4 S d -1 21 -0.641948 1 Cl pz
19 -0.455619 1 Cl px 9 0.379212 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.491341D+00
MO Center= -1.3D+00, 6.7D-02, 6.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.283012 1 Cl px 13 -1.038821 1 Cl px
46 0.931836 2 C px 28 -0.793265 1 Cl d 0
64 -0.703793 3 H s 6 0.521908 1 Cl s
19 -0.521845 1 Cl px 50 -0.517184 2 C px
33 0.482969 1 Cl d 0 45 0.461171 2 C s
Vector 85 Occ=0.000000D+00 E= 2.496152D+00
MO Center= -1.4D+00, 1.2D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.103361 2 C s 27 -0.977682 1 Cl d -1
94 -0.888774 4 S s 22 -0.744878 1 Cl s
65 -0.690781 3 H s 32 0.639844 1 Cl d -1
51 0.432142 2 C py 29 0.377976 1 Cl d 1
64 0.336335 3 H s 66 -0.314567 3 H s
Vector 86 Occ=0.000000D+00 E= 2.512482D+00
MO Center= -4.7D-01, -2.3D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.031009 2 C px 90 -1.020076 4 S pz
94 1.018811 4 S s 16 0.953928 1 Cl px
105 -0.949030 4 S d 0 45 0.929312 2 C s
13 -0.743737 1 Cl px 22 -0.741185 1 Cl s
18 -0.695267 1 Cl pz 100 0.682448 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.589439D+00
MO Center= -2.4D-01, -2.2D-01, -6.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.874424 5 H s 90 1.748931 4 S pz
94 1.155005 4 S s 45 -1.059905 2 C s
105 0.933093 4 S d 0 89 -0.874511 4 S py
48 0.832217 2 C pz 64 -0.790217 3 H s
107 0.713774 4 S d 2 22 -0.698779 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.604949D+00
MO Center= -1.4D+00, 1.1D-01, 7.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.463509 2 C s 94 -0.874557 4 S s
26 0.785459 1 Cl d -2 47 0.770026 2 C py
30 0.723793 1 Cl d 2 31 -0.630988 1 Cl d -2
35 -0.593771 1 Cl d 2 22 -0.389711 1 Cl s
65 -0.385062 3 H s 45 0.358477 2 C s
Vector 89 Occ=0.000000D+00 E= 2.622585D+00
MO Center= -1.2D+00, 4.0D-02, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.403091 2 C s 48 -1.234835 2 C pz
78 -1.047385 4 S s 29 0.931967 1 Cl d 1
90 -0.800919 4 S pz 34 -0.779436 1 Cl d 1
66 -0.741077 3 H s 22 -0.618931 1 Cl s
45 0.588611 2 C s 64 0.580481 3 H s
Vector 90 Occ=0.000000D+00 E= 2.708759D+00
MO Center= -7.1D-01, -8.1D-02, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.644445 2 C s 45 1.588157 2 C s
46 -1.188202 2 C px 6 -1.146318 1 Cl s
90 -0.874794 4 S pz 22 -0.863675 1 Cl s
109 -0.853680 5 H s 19 -0.797985 1 Cl px
64 0.743406 3 H s 65 -0.602295 3 H s
Vector 91 Occ=0.000000D+00 E= 2.749646D+00
MO Center= 7.3D-01, 1.2D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.758941 5 H s 78 -2.412976 4 S s
45 2.176483 2 C s 94 1.461701 4 S s
108 -1.417014 5 H s 110 -1.247383 5 H s
48 -0.989601 2 C pz 64 -0.973800 3 H s
89 -0.945258 4 S py 96 0.723097 4 S py
Vector 92 Occ=0.000000D+00 E= 2.851572D+00
MO Center= 5.7D-01, 9.0D-02, 6.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.990244 3 H s 45 -3.267521 2 C s
49 2.547758 2 C s 47 -1.624852 2 C py
63 -1.413555 3 H s 109 1.291720 5 H s
51 1.108724 2 C py 66 -1.089135 3 H s
71 -0.940874 3 H py 90 0.845707 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.062782D+00
MO Center= 2.1D-01, -4.5D-01, 6.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.053062 2 C s 49 -2.571593 2 C s
64 -2.366600 3 H s 78 -2.250156 4 S s
90 -1.955376 4 S pz 94 1.826492 4 S s
43 1.465648 2 C py 6 -1.100951 1 Cl s
44 -1.071837 2 C pz 16 -0.839278 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.255945D+00
MO Center= -5.4D-02, -3.4D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.491204 1 Cl s 42 1.489985 2 C px
16 1.342723 1 Cl px 64 -1.119528 3 H s
38 -0.948829 2 C px 46 0.921172 2 C px
13 -0.832996 1 Cl px 78 -0.789434 4 S s
90 -0.760168 4 S pz 62 -0.589733 2 C d 2
Vector 95 Occ=0.000000D+00 E= 3.312209D+00
MO Center= 3.3D-01, -3.9D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.429328 3 H s 45 -1.098013 2 C s
44 -0.845478 2 C pz 49 0.835122 2 C s
43 -0.771574 2 C py 59 -0.668561 2 C d -1
58 -0.655687 2 C d -2 61 0.572665 2 C d 1
47 -0.549284 2 C py 54 0.521864 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.434962D+00
MO Center= 3.0D-01, -3.9D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.153308 3 H s 43 -1.666953 2 C py
44 -1.641303 2 C pz 45 -1.263539 2 C s
71 -1.221294 3 H py 42 -1.185524 2 C px
65 1.005342 3 H s 90 -0.871463 4 S pz
40 0.815674 2 C pz 39 0.772844 2 C py
Vector 97 Occ=0.000000D+00 E= 3.496962D+00
MO Center= 2.7D-01, -4.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.507691 2 C s 64 2.002380 3 H s
58 -0.862115 2 C d -2 45 -0.789530 2 C s
48 -0.745811 2 C pz 66 -0.692304 3 H s
22 -0.684848 1 Cl s 94 -0.682133 4 S s
43 -0.673110 2 C py 47 -0.661062 2 C py
Vector 98 Occ=0.000000D+00 E= 3.533486D+00
MO Center= 1.5D-01, -4.6D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.120980 3 H s 49 1.019021 2 C s
57 -0.872905 2 C d 2 90 -0.765945 4 S pz
62 0.703986 2 C d 2 44 -0.683395 2 C pz
16 0.594829 1 Cl px 43 -0.572725 2 C py
48 -0.547154 2 C pz 6 0.513274 1 Cl s
Vector 99 Occ=0.000000D+00 E= 3.573324D+00
MO Center= 2.3D-01, -5.3D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.236115 3 H s 56 0.959789 2 C d 1
45 -0.704283 2 C s 61 -0.640900 2 C d 1
59 -0.595044 2 C d -1 46 -0.572792 2 C px
54 0.560108 2 C d -1 48 -0.522332 2 C pz
43 -0.489455 2 C py 88 0.406268 4 S px
Vector 100 Occ=0.000000D+00 E= 3.708551D+00
MO Center= 2.8D-01, -5.1D-01, 7.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.632599 4 S s 48 1.291875 2 C pz
6 -1.253265 1 Cl s 60 -1.182335 2 C d 0
46 -1.118925 2 C px 55 0.963681 2 C d 0
94 -0.893156 4 S s 47 0.763471 2 C py
16 -0.692373 1 Cl px 64 -0.693501 3 H s
Vector 101 Occ=0.000000D+00 E= 3.863834D+00
MO Center= 9.2D-01, 4.8D-01, -1.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.175438 5 H px 115 -0.762037 5 H px
114 0.404917 5 H pz 22 -0.351953 1 Cl s
117 -0.264027 5 H pz 91 0.259819 4 S px
49 0.193316 2 C s 46 -0.170099 2 C px
45 -0.167848 2 C s 50 -0.163710 2 C px
Vector 102 Occ=0.000000D+00 E= 3.916103D+00
MO Center= 9.0D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.125369 2 C s 114 0.834408 5 H pz
113 0.791856 5 H py 22 -0.782624 1 Cl s
116 -0.642661 5 H py 78 -0.532512 4 S s
117 -0.489572 5 H pz 65 -0.483387 3 H s
51 0.414108 2 C py 45 0.377232 2 C s
Vector 103 Occ=0.000000D+00 E= 4.030940D+00
MO Center= 8.8D-01, 4.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.717132 4 S s 116 1.013281 5 H py
113 -0.974826 5 H py 110 -0.906697 5 H s
117 -0.625921 5 H pz 114 0.621417 5 H pz
48 0.610583 2 C pz 89 0.581813 4 S py
45 -0.547839 2 C s 69 0.478635 3 H pz
Vector 104 Occ=0.000000D+00 E= 4.103502D+00
MO Center= 7.1D-01, 1.6D-01, 1.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.476801 2 C s 67 -0.947309 3 H px
70 0.927681 3 H px 94 -0.832480 4 S s
68 0.661438 3 H py 47 0.595615 2 C py
46 -0.454005 2 C px 65 -0.454305 3 H s
71 -0.440458 3 H py 62 -0.422230 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.145689D+00
MO Center= 7.5D-01, 2.2D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.731954 2 C s 22 -1.367920 1 Cl s
72 0.970144 3 H pz 69 -0.931903 3 H pz
65 -0.721440 3 H s 110 -0.658220 5 H s
94 -0.545619 4 S s 114 0.540920 5 H pz
117 -0.526615 5 H pz 51 0.496350 2 C py
Vector 106 Occ=0.000000D+00 E= 4.839697D+00
MO Center= 6.1D-01, 1.4D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.445589 2 C s 65 -1.607399 3 H s
45 1.079209 2 C s 94 -1.039745 4 S s
68 -0.938441 3 H py 22 -0.803585 1 Cl s
67 -0.618779 3 H px 69 -0.569670 3 H pz
71 0.546136 3 H py 47 0.538465 2 C py
Vector 107 Occ=0.000000D+00 E= 7.939004D+00
MO Center= 7.7D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.001371 4 S s 75 -2.549911 4 S s
77 -1.843612 4 S s 78 0.818194 4 S s
49 -0.763404 2 C s 111 0.479431 5 H s
74 0.453138 4 S s 94 -0.418722 4 S s
64 0.335357 3 H s 96 -0.334678 4 S py
Vector 108 Occ=0.000000D+00 E= 9.782119D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180067 1 Cl s 3 -2.671515 1 Cl s
5 -2.045602 1 Cl s 6 1.715609 1 Cl s
22 -1.395838 1 Cl s 94 0.834513 4 S s
45 -0.669136 2 C s 50 -0.582816 2 C px
23 -0.578225 1 Cl px 2 0.480570 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728267D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.298067 4 S px 79 -1.139807 4 S px
85 -0.907531 4 S px 88 0.586217 4 S px
84 0.467469 4 S pz 81 -0.410461 4 S pz
87 -0.327324 4 S pz 91 -0.328416 4 S px
49 0.244315 2 C s 90 0.212052 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734226D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385822 4 S py 80 -1.211031 4 S py
86 -1.007171 4 S py 89 0.809178 4 S py
78 0.370469 4 S s 92 -0.309516 4 S py
45 -0.286922 2 C s 109 -0.256591 5 H s
96 0.173566 4 S py 49 -0.162799 2 C s
Vector 111 Occ=0.000000D+00 E= 1.753804D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.327934 4 S pz 90 1.186510 4 S pz
81 -1.142884 4 S pz 87 -1.074703 4 S pz
45 -1.031194 2 C s 94 -0.814228 4 S s
78 0.752707 4 S s 48 0.540726 2 C pz
49 0.541611 2 C s 82 -0.476421 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356817D+01
MO Center= 2.6D-01, -5.4D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205303 2 C s 36 2.030561 2 C s
41 0.666573 2 C s 49 0.640124 2 C s
64 -0.602776 3 H s 94 -0.437197 4 S s
48 0.230403 2 C pz 43 0.224487 2 C py
46 0.219790 2 C px 71 0.216341 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586100D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.065662 1 Cl py 8 3.036272 1 Cl py
14 -2.158072 1 Cl py 12 -1.327664 1 Cl pz
9 -1.314908 1 Cl pz 17 1.128688 1 Cl py
15 0.934333 1 Cl pz 10 0.831998 1 Cl px
7 0.823992 1 Cl px 13 -0.585766 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592387D+01
MO Center= -1.6D+00, 1.8D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.150512 1 Cl pz 9 3.122086 1 Cl pz
15 -2.227921 1 Cl pz 18 1.183054 1 Cl pz
11 1.145779 1 Cl py 8 1.135423 1 Cl py
10 0.806559 1 Cl px 14 -0.810084 1 Cl py
7 0.799379 1 Cl px 13 -0.571551 1 Cl px
Vector 115 Occ=0.000000D+00 E= 2.667324D+01
MO Center= -1.5D+00, 1.7D-01, 8.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.306446 1 Cl px 10 3.312981 1 Cl px
13 -2.488917 1 Cl px 16 1.591149 1 Cl px
8 -1.092181 1 Cl py 11 -1.094293 1 Cl py
14 0.822595 1 Cl py 6 0.772370 1 Cl s
45 -0.609111 2 C s 46 0.541277 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884457D+02
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880458 4 S s 73 -1.538448 4 S s
75 -1.363599 4 S s 76 0.906598 4 S s
77 -0.400205 4 S s 78 0.192884 4 S s
49 -0.176497 2 C s 111 0.104927 5 H s
94 -0.101219 4 S s 22 0.081203 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150791D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918308 1 Cl s 1 -1.542225 1 Cl s
3 -1.454743 1 Cl s 4 0.992365 1 Cl s
5 -0.462496 1 Cl s 6 0.380507 1 Cl s
22 -0.319003 1 Cl s 94 0.190015 4 S s
45 -0.144749 2 C s 50 -0.134356 2 C px
center of mass
--------------
x = -0.58276669 y = -0.56543007 z = 0.18501580
moments of inertia (a.u.)
------------------
277.908516419232 132.816477131117 229.288541667104
132.816477131117 570.545820723550 -89.383810993630
229.288541667104 -89.383810993630 411.897744827195
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.556835 10.546175 10.546175 -20.535515
1 0 1 0 1.087799 11.726710 11.726710 -22.365620
1 0 0 1 -0.437156 -3.390128 -3.390128 6.343100
2 2 0 0 -34.010880 -111.171442 -111.171442 188.332004
2 1 1 0 2.212630 26.834371 26.834371 -51.456112
2 1 0 1 2.974918 60.343928 60.343928 -117.712938
2 0 2 0 -31.391728 -37.329107 -37.329107 43.266487
2 0 1 1 0.624590 -19.434881 -19.434881 39.494353
2 0 0 2 -32.716078 -74.565991 -74.565991 116.415905
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943972 0.335540 1.574135 -0.000158 0.000156 -0.000032
2 C 0.468956 -1.040540 1.373314 0.000137 -0.000344 0.000075
3 H 1.493340 0.524376 2.278824 0.000018 0.000135 0.000033
4 S 1.466148 -1.452962 -1.745827 0.000022 -0.000309 0.000134
5 H 1.746559 0.896449 -3.002671 -0.000019 0.000363 -0.000210
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.68 |
----------------------------------------
| WALL | 0.00 | 4.68 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -897.31566498 -1.3D-05 0.00041 0.00016 0.00397 0.00732 417.9
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 1.95022 0.00020
2 Stretch 2 3 1.09965 0.00013
3 Stretch 2 4 1.74657 0.00007
4 Stretch 4 5 1.41776 0.00041
5 Bend 1 2 3 98.71847 -0.00005
6 Bend 1 2 4 112.20667 -0.00011
7 Bend 2 4 5 111.43091 -0.00000
8 Bend 3 2 4 110.91399 -0.00003
9 Torsion 1 2 4 5 66.54426 -0.00011
10 Torsion 3 2 4 5 -42.80175 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 417.9
Time prior to 1st pass: 417.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3156651918 -1.02D+03 6.34D-05 3.96D-06 418.7
d= 0,ls=0.0,diis 2 -897.3156660435 -8.52D-07 2.68D-05 7.45D-07 419.4
d= 0,ls=0.0,diis 3 -897.3156659196 1.24D-07 1.19D-05 1.65D-06 420.1
d= 0,ls=0.0,diis 4 -897.3156661711 -2.51D-07 5.71D-06 3.34D-08 420.8
Total DFT energy = -897.315666171099
One electron energy = -1493.150719936304
Coulomb energy = 531.772276794734
Exchange-Corr. energy = -59.792943713156
Nuclear repulsion energy = 123.855720683627
Numeric. integr. density = 42.000003783334
Total iterative time = 2.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004768D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785603D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.725692D+00
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563347 2 C s 37 0.462717 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968580D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610459 1 Cl s 3 0.496129 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062173 1 Cl s 6 -0.028541 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.489014D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593014 4 S s 75 0.515685 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057341 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793669D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.137523 1 Cl px 8 -0.466461 1 Cl py
10 0.306871 1 Cl px 11 -0.125836 1 Cl py
9 -0.076081 1 Cl pz 13 0.050473 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785290D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.196120 1 Cl pz 12 0.322600 1 Cl pz
8 0.236290 1 Cl py 7 0.176894 1 Cl px
11 0.063729 1 Cl py 15 0.052704 1 Cl pz
10 0.047709 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.785035D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.115510 1 Cl py 7 0.438354 1 Cl px
11 0.300856 1 Cl py 9 -0.285197 1 Cl pz
10 0.118227 1 Cl px 12 -0.076919 1 Cl pz
14 0.049135 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512320D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.536361 4 S pz 83 -0.428600 4 S py
81 0.286649 4 S pz 80 -0.228984 4 S py
82 -0.167143 4 S px 79 -0.089330 4 S px
87 0.047693 4 S pz 86 -0.037501 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506341D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.556978 4 S py 84 0.377446 4 S pz
80 0.297719 4 S py 82 -0.216178 4 S px
81 0.201824 4 S pz 79 -0.115571 4 S px
86 0.048299 4 S py 87 0.033298 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501415D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651907 4 S px 79 0.348552 4 S px
84 0.262905 4 S pz 81 0.140575 4 S pz
83 0.074813 4 S py 85 0.055836 4 S px
80 0.040004 4 S py
Vector 12 Occ=2.000000D+00 E=-5.526615D-01
MO Center= -7.8D-01, -7.3D-02, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.480371 1 Cl s 6 0.456306 1 Cl s
4 -0.320319 1 Cl s 77 0.234754 4 S s
41 0.216859 2 C s 3 -0.173928 1 Cl s
78 0.144760 4 S s 76 -0.133378 4 S s
2 0.085733 1 Cl s 37 -0.081506 2 C s
Vector 13 Occ=2.000000D+00 E=-4.902351D-01
MO Center= 5.9D-02, -3.5D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.499742 4 S s 5 -0.347306 1 Cl s
6 -0.327255 1 Cl s 78 0.303981 4 S s
76 -0.278506 4 S s 4 0.227128 1 Cl s
75 -0.165254 4 S s 41 0.144057 2 C s
3 0.123358 1 Cl s 45 0.081721 2 C s
Vector 14 Occ=2.000000D+00 E=-3.363481D-01
MO Center= 3.2D-01, -2.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.354615 2 C s 77 -0.296227 4 S s
45 0.246695 2 C s 78 -0.225362 4 S s
6 -0.189182 1 Cl s 5 -0.180044 1 Cl s
76 0.160661 4 S s 90 0.158175 4 S pz
64 0.147704 3 H s 37 -0.128902 2 C s
Vector 15 Occ=2.000000D+00 E=-2.103347D-01
MO Center= 5.4D-01, -3.0D-01, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.242857 4 S pz 89 -0.217389 4 S py
109 -0.177382 5 H s 44 -0.152352 2 C pz
43 -0.136204 2 C py 64 -0.130008 3 H s
87 0.129648 4 S pz 108 -0.116671 5 H s
86 -0.115894 4 S py 110 -0.107081 5 H s
Vector 16 Occ=2.000000D+00 E=-1.621847D-01
MO Center= -6.1D-01, -9.5D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.320914 1 Cl px 42 -0.225487 2 C px
7 -0.205511 1 Cl px 17 -0.196941 1 Cl py
19 0.166211 1 Cl px 46 -0.150996 2 C px
13 0.150130 1 Cl px 38 -0.144066 2 C px
88 -0.131970 4 S px 8 0.124560 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.188944D-01
MO Center= 1.4D-01, -5.4D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.305123 4 S py 78 -0.245410 4 S s
18 -0.242820 1 Cl pz 90 0.177568 4 S pz
77 -0.164418 4 S s 86 0.161440 4 S py
44 -0.152282 2 C pz 9 0.151077 1 Cl pz
21 -0.143010 1 Cl pz 92 0.130357 4 S py
Vector 18 Occ=2.000000D+00 E=-8.464903D-02
MO Center= -1.1D+00, -2.2D-02, 5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.416818 1 Cl py 20 0.272359 1 Cl py
8 -0.258166 1 Cl py 16 0.224288 1 Cl px
14 0.190671 1 Cl py 89 -0.151074 4 S py
19 0.149279 1 Cl px 78 0.147788 4 S s
7 -0.141716 1 Cl px 18 -0.137566 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.437567D-02
MO Center= -1.0D+00, -1.4D-02, 5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.443354 1 Cl pz 21 0.308640 1 Cl pz
9 -0.275330 1 Cl pz 15 0.205718 1 Cl pz
17 0.165963 1 Cl py 90 0.165276 4 S pz
89 0.139512 4 S py 16 0.137026 1 Cl px
20 0.115324 1 Cl py 64 -0.107110 3 H s
Vector 20 Occ=2.000000D+00 E=-3.049330D-02
MO Center= 4.5D-01, -5.8D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497564 4 S px 91 0.310257 4 S px
85 0.239344 4 S px 16 0.181947 1 Cl px
90 0.179106 4 S pz 49 -0.172887 2 C s
82 -0.167117 4 S px 18 -0.131914 1 Cl pz
19 0.122616 1 Cl px 93 0.117852 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.310950D-02
MO Center= 9.3D-02, -5.2D-01, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360595 2 C s 47 -0.285500 2 C py
43 -0.263447 2 C py 51 -0.249620 2 C py
110 0.244776 5 H s 111 0.237775 5 H s
49 -0.220981 2 C s 17 0.213461 1 Cl py
22 0.214234 1 Cl s 78 -0.209617 4 S s
Vector 22 Occ=0.000000D+00 E= 1.098228D-01
MO Center= 1.3D+00, 8.8D-01, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.562797 5 H s 94 2.386917 4 S s
66 -1.138099 3 H s 96 0.934287 4 S py
49 0.781770 2 C s 22 -0.447664 1 Cl s
52 0.359487 2 C pz 51 0.215923 2 C py
45 0.208958 2 C s 93 -0.196893 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.273450D-01
MO Center= 1.0D+00, 1.1D-01, 6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.376974 2 C s 94 -3.418982 4 S s
66 -2.909467 3 H s 111 1.441673 5 H s
22 -1.262025 1 Cl s 51 1.151729 2 C py
96 -0.890164 4 S py 97 -0.867629 4 S pz
23 -0.598250 1 Cl px 52 -0.548668 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.399868D-01
MO Center= -1.2D+00, 5.7D-01, 9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.088983 3 H s 22 -1.787323 1 Cl s
94 1.617489 4 S s 50 -1.602297 2 C px
23 -1.268608 1 Cl px 111 -0.996196 5 H s
24 0.657046 1 Cl py 49 -0.493309 2 C s
96 0.358084 4 S py 95 0.333593 4 S px
Vector 25 Occ=0.000000D+00 E= 1.568608D-01
MO Center= 1.3D+00, -5.2D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.171987 2 C s 66 2.026470 3 H s
22 2.012615 1 Cl s 97 -1.753996 4 S pz
111 -1.712674 5 H s 95 1.189651 4 S px
51 -1.104648 2 C py 23 0.975419 1 Cl px
50 0.646412 2 C px 92 0.632807 4 S py
Vector 26 Occ=0.000000D+00 E= 1.676587D-01
MO Center= -4.8D-01, -1.0D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.546226 4 S s 95 -1.371175 4 S px
52 1.318758 2 C pz 96 -1.105583 4 S py
66 -1.099109 3 H s 49 -0.865028 2 C s
92 0.732175 4 S py 23 -0.695364 1 Cl px
51 0.579920 2 C py 111 0.461760 5 H s
Vector 27 Occ=0.000000D+00 E= 1.798664D-01
MO Center= 1.2D+00, -1.1D+00, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.195380 4 S s 97 3.779400 4 S pz
49 -2.950326 2 C s 66 -2.871773 3 H s
111 2.072718 5 H s 52 1.984121 2 C pz
96 -1.252536 4 S py 51 1.203739 2 C py
50 -0.860661 2 C px 22 -0.624476 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.976701D-01
MO Center= 4.4D-01, -5.6D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.504932 4 S s 49 4.361020 2 C s
52 -2.062209 2 C pz 22 -1.899608 1 Cl s
96 -1.815130 4 S py 66 1.343606 3 H s
110 1.015631 5 H s 51 0.947059 2 C py
97 -0.806591 4 S pz 50 -0.636592 2 C px
Vector 29 Occ=0.000000D+00 E= 2.094229D-01
MO Center= -8.6D-01, 1.3D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.259331 2 C s 111 -2.082271 5 H s
22 -1.572296 1 Cl s 23 -1.228879 1 Cl px
94 1.224790 4 S s 95 1.080124 4 S px
50 -1.064992 2 C px 25 1.020884 1 Cl pz
96 0.931782 4 S py 78 -0.775763 4 S s
Vector 30 Occ=0.000000D+00 E= 2.119277D-01
MO Center= -1.3D+00, 2.8D-02, 6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.635795 2 C s 24 1.291250 1 Cl py
94 -1.030248 4 S s 95 0.967334 4 S px
25 -0.866998 1 Cl pz 111 -0.839709 5 H s
97 -0.782549 4 S pz 23 -0.694542 1 Cl px
22 -0.670891 1 Cl s 20 -0.640911 1 Cl py
Vector 31 Occ=0.000000D+00 E= 2.166233D-01
MO Center= -7.9D-01, 6.2D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.499917 5 H s 94 -1.428755 4 S s
66 -1.177927 3 H s 96 -1.179223 4 S py
24 1.133426 1 Cl py 23 0.866421 1 Cl px
97 0.838397 4 S pz 25 0.760154 1 Cl pz
78 0.616729 4 S s 92 0.527741 4 S py
Vector 32 Occ=0.000000D+00 E= 2.270432D-01
MO Center= 4.2D-01, -2.5D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.201642 2 C s 94 -8.522019 4 S s
22 -3.891923 1 Cl s 111 3.270555 5 H s
96 -2.639827 4 S py 52 -2.494091 2 C pz
51 2.342258 2 C py 23 -1.446474 1 Cl px
50 -1.407786 2 C px 95 1.080944 4 S px
Vector 33 Occ=0.000000D+00 E= 2.351265D-01
MO Center= 5.3D-01, -5.8D-01, 5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.178454 4 S s 52 3.201035 2 C pz
111 -2.245383 5 H s 66 -2.055486 3 H s
50 -1.832022 2 C px 93 1.528123 4 S pz
51 1.501338 2 C py 22 -1.415162 1 Cl s
49 -1.388320 2 C s 96 1.127516 4 S py
Vector 34 Occ=0.000000D+00 E= 2.491669D-01
MO Center= 1.4D-01, -5.7D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.320728 2 C s 94 -8.596976 4 S s
111 2.488151 5 H s 96 -2.396569 4 S py
66 -2.172781 3 H s 51 2.039173 2 C py
50 2.008568 2 C px 97 -1.855845 4 S pz
23 -1.251486 1 Cl px 110 1.174538 5 H s
Vector 35 Occ=0.000000D+00 E= 2.522894D-01
MO Center= -4.7D-01, -5.3D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.844406 4 S s 49 4.817292 2 C s
22 -2.750585 1 Cl s 50 -2.659824 2 C px
66 2.091648 3 H s 95 1.727098 4 S px
25 -1.670243 1 Cl pz 97 -1.069879 4 S pz
110 0.991720 5 H s 23 -0.933555 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.784707D-01
MO Center= 4.0D-01, -8.4D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.362187 4 S s 66 -5.034814 3 H s
97 4.694316 4 S pz 51 4.403976 2 C py
52 4.404996 2 C pz 49 -2.955137 2 C s
111 2.655456 5 H s 96 -1.932739 4 S py
93 -1.408659 4 S pz 95 -1.147599 4 S px
Vector 37 Occ=0.000000D+00 E= 2.835145D-01
MO Center= 9.9D-01, -1.3D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.132166 2 C s 94 -8.519875 4 S s
66 -4.306744 3 H s 22 -3.097911 1 Cl s
52 -2.346499 2 C pz 97 -1.813652 4 S pz
51 1.603388 2 C py 93 -1.377142 4 S pz
45 -0.958018 2 C s 78 -0.929036 4 S s
Vector 38 Occ=0.000000D+00 E= 3.148618D-01
MO Center= -7.5D-01, -2.6D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.057049 1 Cl s 94 -8.815454 4 S s
50 5.201009 2 C px 49 -4.898361 2 C s
23 3.925406 1 Cl px 52 -2.683183 2 C pz
97 -2.363655 4 S pz 51 -2.342153 2 C py
24 -1.864868 1 Cl py 66 1.322809 3 H s
Vector 39 Occ=0.000000D+00 E= 3.395402D-01
MO Center= 6.4D-01, 6.6D-03, 4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.289342 2 C s 94 -8.650600 4 S s
65 -4.964766 3 H s 22 -4.678065 1 Cl s
52 -2.698392 2 C pz 51 2.660417 2 C py
97 -2.347575 4 S pz 45 1.631036 2 C s
47 1.379272 2 C py 23 -1.285372 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.524929D-01
MO Center= 7.2D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.104195 2 C s 92 2.184599 4 S py
22 -2.020828 1 Cl s 93 1.978930 4 S pz
96 -1.511227 4 S py 65 -1.331010 3 H s
97 -1.195507 4 S pz 51 1.165866 2 C py
78 0.822025 4 S s 45 -0.778848 2 C s
Vector 41 Occ=0.000000D+00 E= 4.585856D-01
MO Center= 6.8D-01, -1.0D+00, -8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.367960 4 S s 96 2.519581 4 S py
92 -2.150160 4 S py 49 -1.950582 2 C s
93 1.910979 4 S pz 111 -1.494992 5 H s
52 1.373099 2 C pz 97 -0.790329 4 S pz
110 -0.573403 5 H s 89 0.536226 4 S py
Vector 42 Occ=0.000000D+00 E= 4.662218D-01
MO Center= 8.1D-01, -7.8D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.633247 4 S px 95 -1.839184 4 S px
94 -1.385394 4 S s 88 -0.920084 4 S px
66 0.849641 3 H s 97 -0.771585 4 S pz
50 0.685721 2 C px 22 0.651836 1 Cl s
65 -0.555723 3 H s 93 0.550515 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.990333D-01
MO Center= -3.7D-02, -2.3D-01, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.824288 5 H s 19 1.007844 1 Cl px
66 0.985338 3 H s 23 -0.857162 1 Cl px
92 -0.824886 4 S py 94 -0.663890 4 S s
22 -0.644161 1 Cl s 91 -0.604020 4 S px
50 -0.578294 2 C px 6 0.527782 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.044489D-01
MO Center= 6.0D-01, -3.5D-01, -6.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.665115 1 Cl s 110 2.099022 5 H s
94 -1.937668 4 S s 49 -1.593401 2 C s
50 1.407082 2 C px 92 -0.751394 4 S py
97 -0.690909 4 S pz 23 0.598758 1 Cl px
93 0.562325 4 S pz 109 -0.455652 5 H s
Vector 45 Occ=0.000000D+00 E= 5.266175D-01
MO Center= 1.0D-01, -2.7D-03, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.818378 2 C s 22 -4.015045 1 Cl s
94 -3.611186 4 S s 65 -2.767897 3 H s
110 -2.406306 5 H s 51 2.314557 2 C py
66 -2.316312 3 H s 93 -1.872759 4 S pz
23 -1.766207 1 Cl px 111 1.578919 5 H s
Vector 46 Occ=0.000000D+00 E= 5.426484D-01
MO Center= 1.6D-01, -5.1D-01, -4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.386523 2 C s 94 -2.038682 4 S s
110 1.579472 5 H s 22 -1.482527 1 Cl s
51 1.219223 2 C py 19 -1.052442 1 Cl px
92 -1.027841 4 S py 65 -0.932776 3 H s
93 0.846053 4 S pz 97 -0.796510 4 S pz
Vector 47 Occ=0.000000D+00 E= 5.650536D-01
MO Center= -7.1D-01, 1.8D-01, 4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.512255 2 C s 94 -3.045833 4 S s
22 -2.242798 1 Cl s 51 2.098173 2 C py
66 -1.814222 3 H s 65 -1.755320 3 H s
111 1.744136 5 H s 93 -1.664766 4 S pz
110 -1.349970 5 H s 96 -1.262552 4 S py
Vector 48 Occ=0.000000D+00 E= 5.716907D-01
MO Center= -1.1D+00, -1.6D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.108946 2 C s 19 1.766679 1 Cl px
45 -1.565842 2 C s 94 -1.279689 4 S s
23 -1.187750 1 Cl px 51 1.003136 2 C py
93 0.856023 4 S pz 110 0.846856 5 H s
65 -0.783358 3 H s 97 -0.779100 4 S pz
Vector 49 Occ=0.000000D+00 E= 5.922707D-01
MO Center= -1.1D+00, 3.0D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.236297 2 C s 94 -1.726708 4 S s
48 1.570332 2 C pz 52 -1.560274 2 C pz
21 -1.284500 1 Cl pz 25 1.235128 1 Cl pz
78 1.104204 4 S s 97 -1.030506 4 S pz
93 0.890473 4 S pz 19 -0.864212 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.126739D-01
MO Center= -1.3D+00, 2.4D-01, 8.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.005877 1 Cl py 49 1.565898 2 C s
24 -1.185065 1 Cl py 17 -0.886500 1 Cl py
22 -0.776057 1 Cl s 23 -0.591464 1 Cl px
46 -0.507474 2 C px 51 0.481259 2 C py
78 -0.417799 4 S s 110 0.409008 5 H s
Vector 51 Occ=0.000000D+00 E= 6.196754D-01
MO Center= -1.1D+00, 1.3D-01, 7.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.481431 4 S s 45 0.989851 2 C s
65 -0.986317 3 H s 21 -0.925437 1 Cl pz
52 0.862189 2 C pz 66 -0.825950 3 H s
49 -0.739115 2 C s 51 0.740936 2 C py
97 0.668017 4 S pz 20 0.639685 1 Cl py
Vector 52 Occ=0.000000D+00 E= 6.249468D-01
MO Center= -1.0D+00, -2.7D-02, 5.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.654851 5 H s 110 1.556759 5 H s
21 1.382483 1 Cl pz 93 1.244551 4 S pz
66 1.212350 3 H s 97 -1.068080 4 S pz
25 -0.904474 1 Cl pz 92 -0.806141 4 S py
96 0.708803 4 S py 18 -0.636133 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.506262D-01
MO Center= -5.9D-01, -1.7D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.744821 4 S s 22 -2.358536 1 Cl s
49 2.314212 2 C s 46 -1.306037 2 C px
19 -1.241997 1 Cl px 111 -1.180066 5 H s
65 -1.110350 3 H s 66 -0.949598 3 H s
51 0.894767 2 C py 93 0.832947 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.822798D-01
MO Center= 2.1D-01, -2.1D-01, 8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.460883 2 C s 65 -2.887433 3 H s
94 -2.824470 4 S s 45 1.989526 2 C s
51 1.856878 2 C py 66 -1.754506 3 H s
22 -1.630780 1 Cl s 48 -1.377524 2 C pz
93 -1.316325 4 S pz 78 -1.204481 4 S s
Vector 55 Occ=0.000000D+00 E= 7.183536D-01
MO Center= 4.4D-01, -1.5D-01, 6.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.543566 4 S s 49 4.237323 2 C s
65 -2.610950 3 H s 78 2.083673 4 S s
47 1.686815 2 C py 48 1.527455 2 C pz
52 -1.451340 2 C pz 66 1.457012 3 H s
45 1.383923 2 C s 97 -1.347596 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.356832D-01
MO Center= 6.2D-01, -9.3D-02, 7.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.484338 2 C s 65 -4.027351 3 H s
45 2.194583 2 C s 46 2.039189 2 C px
94 -1.660952 4 S s 47 1.387282 2 C py
22 -1.371182 1 Cl s 48 1.351695 2 C pz
52 -1.282633 2 C pz 78 -1.204515 4 S s
Vector 57 Occ=0.000000D+00 E= 7.759963D-01
MO Center= -5.3D-01, -1.8D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.647966 4 S s 48 1.489658 2 C pz
46 -1.442387 2 C px 22 -1.347042 1 Cl s
93 1.047254 4 S pz 19 -0.885216 1 Cl px
21 -0.851882 1 Cl pz 47 0.669979 2 C py
66 0.643735 3 H s 25 0.605743 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.217061D-01
MO Center= 3.8D-01, -1.1D+00, 5.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.872138 2 C s 22 -2.648917 1 Cl s
78 -2.146615 4 S s 94 -1.779738 4 S s
47 1.744622 2 C py 97 -1.645044 4 S pz
111 -1.302351 5 H s 92 -1.251733 4 S py
96 1.232829 4 S py 48 -0.998723 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.348979D-01
MO Center= -6.3D-01, -1.1D-01, 7.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.189626 1 Cl s 94 -2.008534 4 S s
50 1.855818 2 C px 45 -1.410651 2 C s
46 -1.108205 2 C px 78 1.021606 4 S s
97 -0.944007 4 S pz 6 -0.924106 1 Cl s
52 -0.732082 2 C pz 19 0.662992 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.657873D-01
MO Center= 4.0D-01, -3.6D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.709966 4 S s 94 -2.433270 4 S s
47 2.060121 2 C py 66 1.835570 3 H s
64 -1.614320 3 H s 48 1.530468 2 C pz
77 -1.253992 4 S s 51 -1.201093 2 C py
109 -0.944126 5 H s 45 0.884011 2 C s
Vector 61 Occ=0.000000D+00 E= 8.909918D-01
MO Center= 6.5D-01, 6.9D-02, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.319725 4 S s 65 -1.005229 3 H s
45 0.906066 2 C s 47 0.704592 2 C py
117 -0.654771 5 H pz 22 -0.604610 1 Cl s
93 0.568665 4 S pz 109 0.551835 5 H s
92 -0.540724 4 S py 78 -0.531721 4 S s
Vector 62 Occ=0.000000D+00 E= 9.229805D-01
MO Center= 5.1D-01, 1.5D-02, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.486589 4 S s 78 -1.504202 4 S s
45 1.401910 2 C s 46 1.062045 2 C px
22 -0.959374 1 Cl s 49 -0.825348 2 C s
115 0.821214 5 H px 50 -0.676313 2 C px
96 0.646373 4 S py 52 0.630861 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.622329D-01
MO Center= 6.9D-01, -6.5D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.849286 2 C s 78 -2.921034 4 S s
94 -1.814348 4 S s 77 1.499684 4 S s
52 -1.221854 2 C pz 110 0.818807 5 H s
111 -0.808883 5 H s 65 -0.789483 3 H s
92 -0.684325 4 S py 66 -0.678031 3 H s
Vector 64 Occ=0.000000D+00 E= 9.789218D-01
MO Center= 3.6D-01, -2.2D-02, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.719912 2 C s 45 -1.719969 2 C s
78 1.593883 4 S s 94 -1.541136 4 S s
64 0.968841 3 H s 115 0.791285 5 H px
46 -0.786892 2 C px 51 0.737622 2 C py
66 -0.724134 3 H s 77 -0.724576 4 S s
Vector 65 Occ=0.000000D+00 E= 1.057460D+00
MO Center= 5.2D-01, -3.6D-01, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.865602 2 C s 45 -4.301814 2 C s
94 -3.016785 4 S s 78 2.233451 4 S s
22 -1.803260 1 Cl s 64 1.810271 3 H s
51 1.302914 2 C py 66 -1.262531 3 H s
92 1.198812 4 S py 97 -1.095790 4 S pz
Vector 66 Occ=0.000000D+00 E= 1.071818D+00
MO Center= -6.0D-02, -3.4D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -3.982066 2 C s 22 3.827354 1 Cl s
94 -3.439003 4 S s 78 2.777191 4 S s
48 1.456661 2 C pz 97 -1.428254 4 S pz
50 1.384598 2 C px 23 1.143368 1 Cl px
41 1.138661 2 C s 6 -1.130234 1 Cl s
Vector 67 Occ=0.000000D+00 E= 1.196560D+00
MO Center= -8.5D-03, -2.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.369858 1 Cl s 22 -1.368458 1 Cl s
48 1.121169 2 C pz 5 -0.916395 1 Cl s
45 -0.727446 2 C s 46 0.730160 2 C px
50 -0.685461 2 C px 47 -0.681818 2 C py
78 0.656834 4 S s 59 0.611910 2 C d -1
Vector 68 Occ=0.000000D+00 E= 1.234475D+00
MO Center= -2.0D-01, -2.1D-01, 6.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.826057 2 C s 22 -2.531737 1 Cl s
64 2.161501 3 H s 45 -1.900655 2 C s
6 1.683756 1 Cl s 5 -1.542676 1 Cl s
23 -1.137488 1 Cl px 58 -0.978899 2 C d -2
46 -0.854823 2 C px 51 0.821850 2 C py
Vector 69 Occ=0.000000D+00 E= 1.291863D+00
MO Center= 3.5D-01, -2.2D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.380150 2 C s 45 2.078052 2 C s
22 -1.507738 1 Cl s 78 -1.351978 4 S s
47 1.118088 2 C py 65 -1.106431 3 H s
61 1.047444 2 C d 1 62 -0.935548 2 C d 2
48 -0.855685 2 C pz 72 0.845330 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.339540D+00
MO Center= 3.1D-01, -3.4D-02, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.771313 2 C s 78 -2.346428 4 S s
6 -1.673703 1 Cl s 65 -1.420917 3 H s
49 1.174138 2 C s 72 1.123517 3 H pz
89 -1.126073 4 S py 116 -1.040315 5 H py
48 -1.002556 2 C pz 110 0.954689 5 H s
Vector 71 Occ=0.000000D+00 E= 1.387725D+00
MO Center= 1.2D-01, -4.3D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.309026 2 C s 78 -3.446124 4 S s
48 -2.449202 2 C pz 90 -1.918855 4 S pz
6 -1.533427 1 Cl s 60 1.531594 2 C d 0
93 -1.297421 4 S pz 65 -0.981180 3 H s
66 -0.906292 3 H s 97 0.903676 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.426117D+00
MO Center= 6.5D-01, 1.4D-01, -9.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.898914 2 C s 110 -2.300207 5 H s
78 2.241265 4 S s 116 1.958743 5 H py
94 -1.633046 4 S s 109 -1.562947 5 H s
89 1.416070 4 S py 6 -1.346815 1 Cl s
45 1.303222 2 C s 104 -1.101524 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.467896D+00
MO Center= -1.4D-01, -3.0D-01, 7.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.578420 1 Cl s 46 3.002822 2 C px
48 -2.731718 2 C pz 78 -2.238404 4 S s
94 1.917545 4 S s 22 -1.729101 1 Cl s
47 -1.732613 2 C py 19 1.561490 1 Cl px
90 -1.539226 4 S pz 60 1.514992 2 C d 0
Vector 74 Occ=0.000000D+00 E= 1.617122D+00
MO Center= 6.5D-01, 6.1D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.461589 2 C s 64 -4.354455 3 H s
65 -3.746540 3 H s 45 3.274874 2 C s
94 -2.338126 4 S s 47 2.324364 2 C py
71 2.178602 3 H py 46 1.851123 2 C px
22 -1.836531 1 Cl s 48 1.819557 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837584D+00
MO Center= 7.6D-01, -7.6D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.028424 4 S px 85 -1.697203 4 S px
91 -1.232118 4 S px 49 0.672650 2 C s
90 0.664475 4 S pz 66 -0.636445 3 H s
95 0.632946 4 S px 87 -0.592502 4 S pz
46 -0.509972 2 C px 93 -0.510503 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.897949D+00
MO Center= 7.5D-01, -9.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.914092 4 S py 78 1.989515 4 S s
86 -1.854695 4 S py 92 -1.120194 4 S py
109 -1.113705 5 H s 45 -1.000877 2 C s
48 0.994737 2 C pz 94 -0.821704 4 S s
116 0.570770 5 H py 96 0.507885 4 S py
Vector 77 Occ=0.000000D+00 E= 2.051907D+00
MO Center= 7.4D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.387988 4 S pz 94 -2.632500 4 S s
45 -2.239317 2 C s 78 1.879196 4 S s
48 1.725158 2 C pz 87 -1.724932 4 S pz
49 1.452416 2 C s 88 -1.115436 4 S px
52 -1.098154 2 C pz 109 0.774568 5 H s
Vector 78 Occ=0.000000D+00 E= 2.305604D+00
MO Center= 5.0D-01, -6.5D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.980475 4 S d -2 103 -0.719601 4 S d -2
64 -0.627786 3 H s 49 -0.598347 2 C s
15 -0.419199 1 Cl pz 18 0.406632 1 Cl pz
94 0.396997 4 S s 66 0.348134 3 H s
65 0.327541 3 H s 99 0.307414 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.336214D+00
MO Center= 2.2D-01, -5.6D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.512896 4 S s 102 0.895565 4 S d 2
107 -0.860374 4 S d 2 17 -0.854522 1 Cl py
14 0.823550 1 Cl py 109 -0.790681 5 H s
45 -0.774941 2 C s 89 0.690597 4 S py
20 0.515376 1 Cl py 48 0.495959 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.352222D+00
MO Center= 2.8D-01, -5.8D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.863735 4 S d 1 18 -0.832943 1 Cl pz
15 0.799191 1 Cl pz 106 -0.767520 4 S d 1
78 -0.571950 4 S s 21 0.524233 1 Cl pz
45 0.400689 2 C s 100 -0.354139 4 S d 0
9 -0.319003 1 Cl pz 25 -0.318802 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.411394D+00
MO Center= -1.0D+00, -7.9D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.734661 1 Cl py 14 1.580078 1 Cl py
20 1.001475 1 Cl py 78 -0.798244 4 S s
18 0.693807 1 Cl pz 15 -0.635036 1 Cl pz
8 -0.617691 1 Cl py 45 0.604349 2 C s
24 -0.516803 1 Cl py 94 -0.432895 4 S s
Vector 82 Occ=0.000000D+00 E= 2.425387D+00
MO Center= -2.3D-01, -2.9D-01, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.090365 1 Cl pz 15 0.992961 1 Cl pz
94 -0.902447 4 S s 104 -0.750513 4 S d -1
49 0.704538 2 C s 21 0.677207 1 Cl pz
109 -0.656656 5 H s 99 0.643643 4 S d -1
16 -0.631689 1 Cl px 45 0.583970 2 C s
Vector 83 Occ=0.000000D+00 E= 2.432193D+00
MO Center= -4.1D-01, -2.6D-01, -7.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.081195 1 Cl pz 16 1.015835 1 Cl px
109 -1.002106 5 H s 15 -0.973524 1 Cl pz
104 -0.907914 4 S d -1 13 -0.862195 1 Cl px
99 0.683894 4 S d -1 21 -0.640302 1 Cl pz
19 -0.455007 1 Cl px 9 0.378184 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.491369D+00
MO Center= -1.3D+00, 6.8D-02, 6.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.277518 1 Cl px 13 -1.034398 1 Cl px
46 0.928818 2 C px 28 -0.793266 1 Cl d 0
64 -0.707234 3 H s 6 0.519520 1 Cl s
19 -0.519950 1 Cl px 50 -0.515972 2 C px
33 0.483368 1 Cl d 0 45 0.462433 2 C s
Vector 85 Occ=0.000000D+00 E= 2.496136D+00
MO Center= -1.4D+00, 1.2D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.100453 2 C s 27 -0.976278 1 Cl d -1
94 -0.890128 4 S s 22 -0.748870 1 Cl s
65 -0.686689 3 H s 32 0.639076 1 Cl d -1
51 0.429778 2 C py 29 0.376665 1 Cl d 1
64 0.329424 3 H s 66 -0.310448 3 H s
Vector 86 Occ=0.000000D+00 E= 2.512428D+00
MO Center= -4.7D-01, -2.3D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.032543 2 C px 90 -1.022007 4 S pz
94 1.019188 4 S s 16 0.955400 1 Cl px
105 -0.950199 4 S d 0 45 0.931420 2 C s
13 -0.744936 1 Cl px 22 -0.742725 1 Cl s
18 -0.696127 1 Cl pz 100 0.683267 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.589490D+00
MO Center= -2.4D-01, -2.2D-01, -6.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.875710 5 H s 90 1.749423 4 S pz
94 1.157173 4 S s 45 -1.060773 2 C s
105 0.932913 4 S d 0 89 -0.874170 4 S py
48 0.831644 2 C pz 64 -0.790693 3 H s
107 0.713559 4 S d 2 22 -0.703058 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.605101D+00
MO Center= -1.4D+00, 1.1D-01, 7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.478253 2 C s 94 -0.871845 4 S s
26 0.786116 1 Cl d -2 47 0.768076 2 C py
30 0.722980 1 Cl d 2 31 -0.632029 1 Cl d -2
35 -0.593125 1 Cl d 2 22 -0.398684 1 Cl s
65 -0.389177 3 H s 45 0.354993 2 C s
Vector 89 Occ=0.000000D+00 E= 2.622773D+00
MO Center= -1.2D+00, 3.9D-02, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.379091 2 C s 48 -1.236958 2 C pz
78 -1.047047 4 S s 29 0.931597 1 Cl d 1
90 -0.802877 4 S pz 34 -0.779594 1 Cl d 1
66 -0.739505 3 H s 22 -0.611239 1 Cl s
45 0.589282 2 C s 64 0.578128 3 H s
Vector 90 Occ=0.000000D+00 E= 2.709149D+00
MO Center= -7.1D-01, -8.0D-02, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.639775 2 C s 45 1.580663 2 C s
46 -1.191194 2 C px 6 -1.147792 1 Cl s
90 -0.871670 4 S pz 22 -0.862514 1 Cl s
109 -0.857074 5 H s 19 -0.797623 1 Cl px
64 0.749825 3 H s 65 -0.601330 3 H s
Vector 91 Occ=0.000000D+00 E= 2.749648D+00
MO Center= 7.3D-01, 1.2D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.757934 5 H s 78 -2.413660 4 S s
45 2.179869 2 C s 94 1.465700 4 S s
108 -1.416261 5 H s 110 -1.246254 5 H s
48 -0.989629 2 C pz 64 -0.974358 3 H s
89 -0.945100 4 S py 96 0.724463 4 S py
Vector 92 Occ=0.000000D+00 E= 2.851470D+00
MO Center= 5.7D-01, 9.0D-02, 6.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.990658 3 H s 45 -3.268965 2 C s
49 2.554220 2 C s 47 -1.623562 2 C py
63 -1.412844 3 H s 109 1.296987 5 H s
51 1.109185 2 C py 66 -1.092232 3 H s
71 -0.940491 3 H py 90 0.847339 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.062636D+00
MO Center= 2.1D-01, -4.5D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.055171 2 C s 49 -2.574321 2 C s
64 -2.366672 3 H s 78 -2.250253 4 S s
90 -1.954353 4 S pz 94 1.828435 4 S s
43 1.466117 2 C py 6 -1.103308 1 Cl s
44 -1.070587 2 C pz 16 -0.840678 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.256449D+00
MO Center= -5.2D-02, -3.4D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.496016 1 Cl s 42 1.489043 2 C px
16 1.345342 1 Cl px 64 -1.115070 3 H s
38 -0.947850 2 C px 46 0.923877 2 C px
13 -0.833109 1 Cl px 78 -0.789699 4 S s
90 -0.760303 4 S pz 62 -0.590894 2 C d 2
Vector 95 Occ=0.000000D+00 E= 3.312403D+00
MO Center= 3.3D-01, -3.9D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.435866 3 H s 45 -1.108229 2 C s
44 -0.848346 2 C pz 49 0.830133 2 C s
43 -0.774212 2 C py 59 -0.668415 2 C d -1
58 -0.656295 2 C d -2 61 0.573824 2 C d 1
47 -0.551504 2 C py 54 0.520794 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.435653D+00
MO Center= 3.0D-01, -3.9D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.149769 3 H s 43 -1.663722 2 C py
44 -1.641161 2 C pz 45 -1.255435 2 C s
71 -1.218981 3 H py 42 -1.188497 2 C px
65 1.005022 3 H s 90 -0.872958 4 S pz
40 0.815385 2 C pz 39 0.771256 2 C py
Vector 97 Occ=0.000000D+00 E= 3.496865D+00
MO Center= 2.7D-01, -4.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.508277 2 C s 64 2.005512 3 H s
58 -0.862556 2 C d -2 45 -0.787492 2 C s
48 -0.749529 2 C pz 66 -0.693108 3 H s
22 -0.685599 1 Cl s 94 -0.679381 4 S s
43 -0.674716 2 C py 47 -0.660956 2 C py
Vector 98 Occ=0.000000D+00 E= 3.533957D+00
MO Center= 1.5D-01, -4.6D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.119707 3 H s 49 1.013535 2 C s
57 -0.870798 2 C d 2 90 -0.767021 4 S pz
62 0.701670 2 C d 2 44 -0.683463 2 C pz
16 0.598298 1 Cl px 43 -0.571663 2 C py
48 -0.551094 2 C pz 6 0.518119 1 Cl s
Vector 99 Occ=0.000000D+00 E= 3.573586D+00
MO Center= 2.3D-01, -5.3D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.235655 3 H s 56 0.959428 2 C d 1
45 -0.705396 2 C s 61 -0.641377 2 C d 1
59 -0.593828 2 C d -1 46 -0.575611 2 C px
54 0.559419 2 C d -1 48 -0.520915 2 C pz
43 -0.488931 2 C py 49 -0.406865 2 C s
Vector 100 Occ=0.000000D+00 E= 3.708019D+00
MO Center= 2.8D-01, -5.1D-01, 7.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.633713 4 S s 48 1.289988 2 C pz
6 -1.250274 1 Cl s 60 -1.180359 2 C d 0
46 -1.118118 2 C px 55 0.963522 2 C d 0
94 -0.892290 4 S s 47 0.759549 2 C py
16 -0.689147 1 Cl px 64 -0.686533 3 H s
Vector 101 Occ=0.000000D+00 E= 3.863819D+00
MO Center= 9.3D-01, 4.8D-01, -1.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.175368 5 H px 115 -0.762086 5 H px
114 0.405418 5 H pz 22 -0.350460 1 Cl s
117 -0.264267 5 H pz 91 0.259838 4 S px
49 0.189430 2 C s 45 -0.168476 2 C s
46 -0.169233 2 C px 50 -0.163803 2 C px
Vector 102 Occ=0.000000D+00 E= 3.916179D+00
MO Center= 9.0D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.124137 2 C s 114 0.833968 5 H pz
113 0.792480 5 H py 22 -0.784788 1 Cl s
116 -0.643449 5 H py 78 -0.534053 4 S s
117 -0.489169 5 H pz 65 -0.482991 3 H s
51 0.414044 2 C py 45 0.376851 2 C s
Vector 103 Occ=0.000000D+00 E= 4.031029D+00
MO Center= 8.8D-01, 4.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.715807 4 S s 116 1.013294 5 H py
113 -0.974414 5 H py 110 -0.907688 5 H s
117 -0.626203 5 H pz 114 0.621604 5 H pz
48 0.608854 2 C pz 89 0.582352 4 S py
45 -0.546519 2 C s 69 0.478388 3 H pz
Vector 104 Occ=0.000000D+00 E= 4.103662D+00
MO Center= 7.1D-01, 1.6D-01, 1.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.480083 2 C s 67 -0.946149 3 H px
70 0.927330 3 H px 94 -0.831836 4 S s
68 0.662635 3 H py 47 0.597103 2 C py
46 -0.453864 2 C px 65 -0.454754 3 H s
71 -0.441725 3 H py 62 -0.423047 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.145884D+00
MO Center= 7.5D-01, 2.2D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.724377 2 C s 22 -1.367942 1 Cl s
72 0.970021 3 H pz 69 -0.931820 3 H pz
65 -0.718913 3 H s 110 -0.658467 5 H s
94 -0.540382 4 S s 114 0.540501 5 H pz
117 -0.526451 5 H pz 51 0.493981 2 C py
Vector 106 Occ=0.000000D+00 E= 4.840247D+00
MO Center= 6.1D-01, 1.4D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.436489 2 C s 65 -1.605116 3 H s
45 1.080296 2 C s 94 -1.035478 4 S s
68 -0.937642 3 H py 22 -0.799923 1 Cl s
67 -0.620038 3 H px 69 -0.569982 3 H pz
71 0.544990 3 H py 47 0.537588 2 C py
Vector 107 Occ=0.000000D+00 E= 7.939242D+00
MO Center= 7.7D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.001446 4 S s 75 -2.549930 4 S s
77 -1.843647 4 S s 78 0.817054 4 S s
49 -0.760312 2 C s 111 0.480066 5 H s
74 0.453138 4 S s 94 -0.420194 4 S s
64 0.334941 3 H s 96 -0.334989 4 S py
Vector 108 Occ=0.000000D+00 E= 9.782178D+00
MO Center= -1.6D+00, 1.8D-01, 8.4D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180123 1 Cl s 3 -2.671532 1 Cl s
5 -2.045826 1 Cl s 6 1.716615 1 Cl s
22 -1.399912 1 Cl s 94 0.833688 4 S s
45 -0.670623 2 C s 50 -0.584212 2 C px
23 -0.579504 1 Cl px 2 0.480570 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728277D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.298025 4 S px 79 -1.139768 4 S px
85 -0.907520 4 S px 88 0.586252 4 S px
84 0.467747 4 S pz 81 -0.410703 4 S pz
87 -0.327530 4 S pz 91 -0.328368 4 S px
49 0.243982 2 C s 90 0.212244 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734229D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385880 4 S py 80 -1.211087 4 S py
86 -1.007172 4 S py 89 0.809257 4 S py
78 0.370561 4 S s 92 -0.309405 4 S py
45 -0.286427 2 C s 109 -0.256752 5 H s
96 0.173179 4 S py 49 -0.158846 2 C s
Vector 111 Occ=0.000000D+00 E= 1.753811D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.327807 4 S pz 90 1.186629 4 S pz
81 -1.142774 4 S pz 87 -1.074611 4 S pz
45 -1.031038 2 C s 94 -0.815859 4 S s
78 0.752480 4 S s 49 0.544596 2 C s
48 0.540910 2 C pz 82 -0.476821 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356863D+01
MO Center= 2.6D-01, -5.4D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205330 2 C s 36 2.030557 2 C s
41 0.666839 2 C s 49 0.639166 2 C s
64 -0.603904 3 H s 94 -0.436925 4 S s
48 0.230538 2 C pz 43 0.224550 2 C py
46 0.220311 2 C px 71 0.216322 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586101D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.064961 1 Cl py 8 3.035579 1 Cl py
14 -2.157595 1 Cl py 12 -1.331300 1 Cl pz
9 -1.318509 1 Cl pz 17 1.128471 1 Cl py
15 0.936898 1 Cl pz 10 0.828798 1 Cl px
7 0.820823 1 Cl px 13 -0.583509 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592407D+01
MO Center= -1.6D+00, 1.8D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.148791 1 Cl pz 9 3.120389 1 Cl pz
15 -2.226751 1 Cl pz 18 1.182510 1 Cl pz
11 1.149441 1 Cl py 8 1.139055 1 Cl py
14 -0.812693 1 Cl py 10 0.808163 1 Cl px
7 0.800972 1 Cl px 13 -0.572698 1 Cl px
Vector 115 Occ=0.000000D+00 E= 2.667469D+01
MO Center= -1.5D+00, 1.7D-01, 8.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.307041 1 Cl px 10 3.313530 1 Cl px
13 -2.489659 1 Cl px 16 1.592391 1 Cl px
8 -1.090323 1 Cl py 11 -1.092416 1 Cl py
14 0.821290 1 Cl py 6 0.774541 1 Cl s
45 -0.611356 2 C s 46 0.542354 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884459D+02
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880461 4 S s 73 -1.538449 4 S s
75 -1.363612 4 S s 76 0.906622 4 S s
77 -0.400216 4 S s 78 0.192626 4 S s
49 -0.175784 2 C s 111 0.105080 5 H s
94 -0.101578 4 S s 22 0.081086 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150792D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918310 1 Cl s 1 -1.542225 1 Cl s
3 -1.454753 1 Cl s 4 0.992384 1 Cl s
5 -0.462552 1 Cl s 6 0.380741 1 Cl s
22 -0.319923 1 Cl s 94 0.189839 4 S s
45 -0.145066 2 C s 50 -0.134675 2 C px
center of mass
--------------
x = -0.58346131 y = -0.56570056 z = 0.18523234
moments of inertia (a.u.)
------------------
277.869826153701 132.601597763164 229.346637245621
132.601597763164 570.502197884866 -89.357971951339
229.346637245621 -89.357971951339 411.606429129678
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.555653 10.558988 10.558988 -20.562324
1 0 1 0 1.087932 11.732041 11.732041 -22.376151
1 0 0 1 -0.435443 -3.393409 -3.393409 6.351376
2 2 0 0 -34.005258 -111.149793 -111.149793 188.294329
2 1 1 0 2.211169 26.769690 26.769690 -51.328210
2 1 0 1 2.974732 60.363720 60.363720 -117.752708
2 0 2 0 -31.390806 -37.298985 -37.298985 43.207163
2 0 1 1 0.626311 -19.425068 -19.425068 39.476446
2 0 0 2 -32.720830 -74.594831 -74.594831 116.468832
Line search:
step= 1.00 grad=-1.6D-06 hess= 4.2D-07 energy= -897.315666 mode=accept
new step= 1.00 predicted energy= -897.315666
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.55797790 0.17672137 0.83351095
2 C 6.0000 0.24758868 -0.54959128 0.72636383
3 H 1.0000 0.79059704 0.27745922 1.20578191
4 S 16.0000 0.77519856 -0.76869730 -0.92398789
5 H 1.0000 0.92520435 0.47403213 -1.58884124
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 123.8557206836
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-20.5623237064 -22.3761505680 6.3513757718
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 421.0
Time prior to 1st pass: 421.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3156661750 -1.02D+03 6.86D-06 1.24D-08 421.8
d= 0,ls=0.0,diis 2 -897.3156661612 1.37D-08 5.24D-06 1.01D-07 422.5
Total DFT energy = -897.315666161235
One electron energy = -1493.151031711323
Coulomb energy = 531.772614241032
Exchange-Corr. energy = -59.792969374571
Nuclear repulsion energy = 123.855720683627
Numeric. integr. density = 42.000003774174
Total iterative time = 1.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004768D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785603D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.725710D+00
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563347 2 C s 37 0.462717 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968590D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610459 1 Cl s 3 0.496129 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062172 1 Cl s 6 -0.028541 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.489012D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593014 4 S s 75 0.515685 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057341 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793679D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.137508 1 Cl px 8 -0.466503 1 Cl py
10 0.306867 1 Cl px 11 -0.125848 1 Cl py
9 -0.076055 1 Cl pz 13 0.050472 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785300D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.196121 1 Cl pz 12 0.322600 1 Cl pz
8 0.236294 1 Cl py 7 0.176880 1 Cl px
11 0.063730 1 Cl py 15 0.052704 1 Cl pz
10 0.047706 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.785046D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.115491 1 Cl py 7 0.438400 1 Cl px
11 0.300851 1 Cl py 9 -0.285199 1 Cl pz
10 0.118239 1 Cl px 12 -0.076919 1 Cl pz
14 0.049134 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512318D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.536351 4 S pz 83 -0.428620 4 S py
81 0.286644 4 S pz 80 -0.228995 4 S py
82 -0.167122 4 S px 79 -0.089319 4 S px
87 0.047692 4 S pz 86 -0.037502 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506339D+00
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.556959 4 S py 84 0.377459 4 S pz
80 0.297709 4 S py 82 -0.216205 4 S px
81 0.201831 4 S pz 79 -0.115585 4 S px
86 0.048298 4 S py 87 0.033299 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501413D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651904 4 S px 79 0.348550 4 S px
84 0.262907 4 S pz 81 0.140576 4 S pz
83 0.074838 4 S py 85 0.055836 4 S px
80 0.040018 4 S py
Vector 12 Occ=2.000000D+00 E=-5.526665D-01
MO Center= -7.8D-01, -7.3D-02, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.480374 1 Cl s 6 0.456307 1 Cl s
4 -0.320320 1 Cl s 77 0.234744 4 S s
41 0.216864 2 C s 3 -0.173929 1 Cl s
78 0.144754 4 S s 76 -0.133373 4 S s
2 0.085733 1 Cl s 37 -0.081508 2 C s
Vector 13 Occ=2.000000D+00 E=-4.902374D-01
MO Center= 5.9D-02, -3.5D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.499737 4 S s 5 -0.347305 1 Cl s
6 -0.327252 1 Cl s 78 0.303978 4 S s
76 -0.278504 4 S s 4 0.227127 1 Cl s
75 -0.165253 4 S s 41 0.144069 2 C s
3 0.123357 1 Cl s 45 0.081726 2 C s
Vector 14 Occ=2.000000D+00 E=-3.363528D-01
MO Center= 3.2D-01, -2.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.354614 2 C s 77 -0.296244 4 S s
45 0.246695 2 C s 78 -0.225373 4 S s
6 -0.189181 1 Cl s 5 -0.180045 1 Cl s
76 0.160671 4 S s 90 0.158164 4 S pz
64 0.147706 3 H s 37 -0.128901 2 C s
Vector 15 Occ=2.000000D+00 E=-2.103377D-01
MO Center= 5.4D-01, -3.0D-01, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.242863 4 S pz 89 -0.217384 4 S py
109 -0.177379 5 H s 44 -0.152356 2 C pz
43 -0.136206 2 C py 64 -0.130007 3 H s
87 0.129651 4 S pz 108 -0.116670 5 H s
86 -0.115891 4 S py 110 -0.107077 5 H s
Vector 16 Occ=2.000000D+00 E=-1.621902D-01
MO Center= -6.1D-01, -9.5D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.320918 1 Cl px 42 -0.225491 2 C px
7 -0.205514 1 Cl px 17 -0.196940 1 Cl py
19 0.166210 1 Cl px 46 -0.150998 2 C px
13 0.150132 1 Cl px 38 -0.144069 2 C px
88 -0.131961 4 S px 8 0.124559 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.188970D-01
MO Center= 1.4D-01, -5.4D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.305122 4 S py 78 -0.245408 4 S s
18 -0.242827 1 Cl pz 90 0.177558 4 S pz
77 -0.164418 4 S s 86 0.161439 4 S py
44 -0.152284 2 C pz 9 0.151082 1 Cl pz
21 -0.143013 1 Cl pz 92 0.130356 4 S py
Vector 18 Occ=2.000000D+00 E=-8.465221D-02
MO Center= -1.1D+00, -2.2D-02, 5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.416818 1 Cl py 20 0.272358 1 Cl py
8 -0.258167 1 Cl py 16 0.224292 1 Cl px
14 0.190672 1 Cl py 89 -0.151082 4 S py
19 0.149280 1 Cl px 78 0.147794 4 S s
7 -0.141719 1 Cl px 18 -0.137552 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.437924D-02
MO Center= -1.0D+00, -1.4D-02, 5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.443357 1 Cl pz 21 0.308640 1 Cl pz
9 -0.275332 1 Cl pz 15 0.205721 1 Cl pz
17 0.165957 1 Cl py 90 0.165276 4 S pz
89 0.139519 4 S py 16 0.137020 1 Cl px
20 0.115319 1 Cl py 64 -0.107108 3 H s
Vector 20 Occ=2.000000D+00 E=-3.049385D-02
MO Center= 4.5D-01, -5.8D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497565 4 S px 91 0.310258 4 S px
85 0.239345 4 S px 16 0.181945 1 Cl px
90 0.179106 4 S pz 49 -0.172888 2 C s
82 -0.167117 4 S px 18 -0.131912 1 Cl pz
19 0.122615 1 Cl px 93 0.117852 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.310361D-02
MO Center= 9.3D-02, -5.2D-01, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360595 2 C s 47 -0.285499 2 C py
43 -0.263451 2 C py 51 -0.249605 2 C py
110 0.244762 5 H s 111 0.237746 5 H s
49 -0.220952 2 C s 17 0.213465 1 Cl py
22 0.214217 1 Cl s 78 -0.209610 4 S s
Vector 22 Occ=0.000000D+00 E= 1.098228D-01
MO Center= 1.3D+00, 8.8D-01, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.562777 5 H s 94 2.386852 4 S s
66 -1.138172 3 H s 96 0.934284 4 S py
49 0.781934 2 C s 22 -0.447710 1 Cl s
52 0.359471 2 C pz 51 0.215960 2 C py
45 0.208960 2 C s 93 -0.196895 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.273432D-01
MO Center= 1.0D+00, 1.1D-01, 6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.376778 2 C s 94 -3.418867 4 S s
66 -2.909209 3 H s 111 1.441662 5 H s
22 -1.262150 1 Cl s 51 1.151689 2 C py
96 -0.890151 4 S py 97 -0.867576 4 S pz
23 -0.598332 1 Cl px 52 -0.548678 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.399843D-01
MO Center= -1.2D+00, 5.7D-01, 9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.089275 3 H s 22 -1.787116 1 Cl s
94 1.617838 4 S s 50 -1.602257 2 C px
23 -1.268473 1 Cl px 111 -0.996325 5 H s
24 0.657002 1 Cl py 49 -0.494090 2 C s
96 0.358181 4 S py 95 0.333555 4 S px
Vector 25 Occ=0.000000D+00 E= 1.568605D-01
MO Center= 1.3D+00, -5.2D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.172027 2 C s 66 2.026406 3 H s
22 2.012635 1 Cl s 97 -1.753945 4 S pz
111 -1.712646 5 H s 95 1.189624 4 S px
51 -1.104626 2 C py 23 0.975429 1 Cl px
50 0.646438 2 C px 92 0.632808 4 S py
Vector 26 Occ=0.000000D+00 E= 1.676580D-01
MO Center= -4.8D-01, -1.0D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.546272 4 S s 95 -1.371126 4 S px
52 1.318772 2 C pz 96 -1.105583 4 S py
66 -1.099172 3 H s 49 -0.864857 2 C s
92 0.732177 4 S py 23 -0.695452 1 Cl px
51 0.579957 2 C py 111 0.461768 5 H s
Vector 27 Occ=0.000000D+00 E= 1.798655D-01
MO Center= 1.2D+00, -1.1D+00, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.195258 4 S s 97 3.779386 4 S pz
49 -2.950400 2 C s 66 -2.871727 3 H s
111 2.072743 5 H s 52 1.984081 2 C pz
96 -1.252525 4 S py 51 1.203684 2 C py
50 -0.860598 2 C px 22 -0.624387 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.976694D-01
MO Center= 4.4D-01, -5.6D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.504879 4 S s 49 4.360693 2 C s
52 -2.062176 2 C pz 22 -1.899469 1 Cl s
96 -1.815128 4 S py 66 1.343676 3 H s
110 1.015602 5 H s 51 0.946997 2 C py
97 -0.806576 4 S pz 50 -0.636516 2 C px
Vector 29 Occ=0.000000D+00 E= 2.094217D-01
MO Center= -8.6D-01, 1.3D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.260782 2 C s 111 -2.082174 5 H s
22 -1.572732 1 Cl s 23 -1.229084 1 Cl px
94 1.223921 4 S s 95 1.080462 4 S px
50 -1.065216 2 C px 25 1.020702 1 Cl pz
96 0.931456 4 S py 78 -0.775716 4 S s
Vector 30 Occ=0.000000D+00 E= 2.119263D-01
MO Center= -1.3D+00, 2.8D-02, 6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.635236 2 C s 24 1.291130 1 Cl py
94 -1.030902 4 S s 95 0.967075 4 S px
25 -0.867255 1 Cl pz 111 -0.839029 5 H s
97 -0.782346 4 S pz 23 -0.694312 1 Cl px
22 -0.670650 1 Cl s 20 -0.640851 1 Cl py
Vector 31 Occ=0.000000D+00 E= 2.166227D-01
MO Center= -7.9D-01, 6.2D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.499870 5 H s 94 -1.428602 4 S s
66 -1.177862 3 H s 96 -1.179188 4 S py
24 1.133465 1 Cl py 23 0.866504 1 Cl px
97 0.838410 4 S pz 25 0.760055 1 Cl pz
78 0.616746 4 S s 92 0.527741 4 S py
Vector 32 Occ=0.000000D+00 E= 2.270420D-01
MO Center= 4.2D-01, -2.5D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.200873 2 C s 94 -8.521433 4 S s
22 -3.891824 1 Cl s 111 3.270594 5 H s
96 -2.639794 4 S py 52 -2.493845 2 C pz
51 2.342215 2 C py 23 -1.446328 1 Cl px
50 -1.407878 2 C px 95 1.080886 4 S px
Vector 33 Occ=0.000000D+00 E= 2.351248D-01
MO Center= 5.3D-01, -5.8D-01, 5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.178540 4 S s 52 3.201085 2 C pz
111 -2.245499 5 H s 66 -2.055604 3 H s
50 -1.831789 2 C px 93 1.528193 4 S pz
51 1.501317 2 C py 22 -1.414932 1 Cl s
49 -1.388398 2 C s 96 1.127558 4 S py
Vector 34 Occ=0.000000D+00 E= 2.491659D-01
MO Center= 1.4D-01, -5.7D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.320417 2 C s 94 -8.596797 4 S s
111 2.488312 5 H s 96 -2.396624 4 S py
66 -2.173065 3 H s 51 2.039256 2 C py
50 2.009076 2 C px 97 -1.855732 4 S pz
23 -1.251378 1 Cl px 110 1.174336 5 H s
Vector 35 Occ=0.000000D+00 E= 2.522881D-01
MO Center= -4.7D-01, -5.3D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.845725 4 S s 49 4.819069 2 C s
22 -2.750914 1 Cl s 50 -2.659563 2 C px
66 2.091164 3 H s 95 1.727163 4 S px
25 -1.670302 1 Cl pz 97 -1.070169 4 S pz
110 0.991913 5 H s 23 -0.933812 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.784688D-01
MO Center= 4.0D-01, -8.4D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.362167 4 S s 66 -5.034948 3 H s
97 4.694334 4 S pz 51 4.404038 2 C py
52 4.405018 2 C pz 49 -2.954907 2 C s
111 2.655495 5 H s 96 -1.932754 4 S py
93 -1.408661 4 S pz 95 -1.147613 4 S px
Vector 37 Occ=0.000000D+00 E= 2.835121D-01
MO Center= 9.9D-01, -1.3D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.131897 2 C s 94 -8.519806 4 S s
66 -4.306651 3 H s 22 -3.097800 1 Cl s
52 -2.346542 2 C pz 97 -1.813697 4 S pz
51 1.603267 2 C py 93 -1.377096 4 S pz
45 -0.958065 2 C s 78 -0.929000 4 S s
Vector 38 Occ=0.000000D+00 E= 3.148609D-01
MO Center= -7.5D-01, -2.6D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.057024 1 Cl s 94 -8.815478 4 S s
50 5.200994 2 C px 49 -4.898329 2 C s
23 3.925396 1 Cl px 52 -2.683169 2 C pz
97 -2.363642 4 S pz 51 -2.342136 2 C py
24 -1.864862 1 Cl py 66 1.322805 3 H s
Vector 39 Occ=0.000000D+00 E= 3.395378D-01
MO Center= 6.4D-01, 6.6D-03, 4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.289676 2 C s 94 -8.650714 4 S s
65 -4.964761 3 H s 22 -4.678162 1 Cl s
52 -2.698418 2 C pz 51 2.660483 2 C py
97 -2.347603 4 S pz 45 1.631000 2 C s
47 1.379258 2 C py 23 -1.285402 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.524922D-01
MO Center= 7.2D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.104036 2 C s 92 2.184492 4 S py
22 -2.020815 1 Cl s 93 1.979014 4 S pz
96 -1.511109 4 S py 65 -1.331014 3 H s
97 -1.195526 4 S pz 51 1.165866 2 C py
78 0.822030 4 S s 45 -0.778859 2 C s
Vector 41 Occ=0.000000D+00 E= 4.585848D-01
MO Center= 6.8D-01, -1.0D+00, -8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.367865 4 S s 96 2.519639 4 S py
92 -2.150306 4 S py 49 -1.950882 2 C s
93 1.910943 4 S pz 111 -1.495006 5 H s
52 1.373067 2 C pz 97 -0.790320 4 S pz
110 -0.573259 5 H s 89 0.536269 4 S py
Vector 42 Occ=0.000000D+00 E= 4.662214D-01
MO Center= 8.1D-01, -7.8D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.633247 4 S px 95 -1.839181 4 S px
94 -1.385532 4 S s 88 -0.920082 4 S px
66 0.849633 3 H s 97 -0.771566 4 S pz
50 0.685733 2 C px 22 0.651821 1 Cl s
65 -0.555727 3 H s 93 0.550466 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.990321D-01
MO Center= -3.7D-02, -2.3D-01, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.824403 5 H s 19 1.007865 1 Cl px
66 0.985339 3 H s 23 -0.857133 1 Cl px
92 -0.824885 4 S py 94 -0.664185 4 S s
22 -0.643994 1 Cl s 91 -0.604048 4 S px
50 -0.578179 2 C px 6 0.527774 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.044482D-01
MO Center= 6.0D-01, -3.5D-01, -6.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.665180 1 Cl s 110 2.098856 5 H s
94 -1.937654 4 S s 49 -1.593400 2 C s
50 1.407138 2 C px 92 -0.751288 4 S py
97 -0.690852 4 S pz 23 0.598835 1 Cl px
93 0.562241 4 S pz 109 -0.455610 5 H s
Vector 45 Occ=0.000000D+00 E= 5.266163D-01
MO Center= 1.0D-01, -2.7D-03, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.818291 2 C s 22 -4.015021 1 Cl s
94 -3.611079 4 S s 65 -2.767874 3 H s
110 -2.406294 5 H s 51 2.314547 2 C py
66 -2.316320 3 H s 93 -1.872719 4 S pz
23 -1.766195 1 Cl px 111 1.578878 5 H s
Vector 46 Occ=0.000000D+00 E= 5.426473D-01
MO Center= 1.6D-01, -5.1D-01, -4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.386436 2 C s 94 -2.038741 4 S s
110 1.579496 5 H s 22 -1.482462 1 Cl s
51 1.219210 2 C py 19 -1.052448 1 Cl px
92 -1.027819 4 S py 65 -0.932740 3 H s
93 0.846029 4 S pz 97 -0.796492 4 S pz
Vector 47 Occ=0.000000D+00 E= 5.650506D-01
MO Center= -7.1D-01, 1.8D-01, 4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.512653 2 C s 94 -3.045922 4 S s
22 -2.242910 1 Cl s 51 2.098290 2 C py
66 -1.814319 3 H s 65 -1.755409 3 H s
111 1.744133 5 H s 93 -1.664735 4 S pz
110 -1.349961 5 H s 96 -1.262582 4 S py
Vector 48 Occ=0.000000D+00 E= 5.716878D-01
MO Center= -1.1D+00, -1.6D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.108402 2 C s 19 1.766717 1 Cl px
45 -1.565930 2 C s 94 -1.279456 4 S s
23 -1.187717 1 Cl px 51 1.002961 2 C py
93 0.856192 4 S pz 110 0.846995 5 H s
65 -0.783209 3 H s 97 -0.779179 4 S pz
Vector 49 Occ=0.000000D+00 E= 5.922679D-01
MO Center= -1.1D+00, 3.0D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.236225 2 C s 94 -1.726723 4 S s
48 1.570342 2 C pz 52 -1.560301 2 C pz
21 -1.284465 1 Cl pz 25 1.235107 1 Cl pz
78 1.104213 4 S s 97 -1.030524 4 S pz
93 0.890480 4 S pz 19 -0.864240 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.126718D-01
MO Center= -1.3D+00, 2.4D-01, 8.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.005844 1 Cl py 49 1.565927 2 C s
24 -1.185043 1 Cl py 17 -0.886480 1 Cl py
22 -0.776048 1 Cl s 23 -0.591460 1 Cl px
46 -0.507489 2 C px 51 0.481235 2 C py
78 -0.417738 4 S s 110 0.408958 5 H s
Vector 51 Occ=0.000000D+00 E= 6.196726D-01
MO Center= -1.1D+00, 1.3D-01, 7.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.481352 4 S s 45 0.989827 2 C s
65 -0.986361 3 H s 21 -0.925408 1 Cl pz
52 0.862153 2 C pz 66 -0.825943 3 H s
49 -0.738925 2 C s 51 0.740966 2 C py
97 0.667952 4 S pz 20 0.639776 1 Cl py
Vector 52 Occ=0.000000D+00 E= 6.249449D-01
MO Center= -1.0D+00, -2.7D-02, 5.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.654846 5 H s 110 1.556785 5 H s
21 1.382523 1 Cl pz 93 1.244564 4 S pz
66 1.212400 3 H s 97 -1.068098 4 S pz
25 -0.904513 1 Cl pz 92 -0.806155 4 S py
96 0.708803 4 S py 18 -0.636150 1 Cl pz
Vector 53 Occ=0.000000D+00 E= 6.506237D-01
MO Center= -5.9D-01, -1.7D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.744822 4 S s 22 -2.358516 1 Cl s
49 2.314132 2 C s 46 -1.306074 2 C px
19 -1.242012 1 Cl px 111 -1.180084 5 H s
65 -1.110323 3 H s 66 -0.949553 3 H s
51 0.894730 2 C py 93 0.832989 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.822759D-01
MO Center= 2.1D-01, -2.1D-01, 8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.461022 2 C s 65 -2.887466 3 H s
94 -2.824574 4 S s 45 1.989522 2 C s
51 1.856881 2 C py 66 -1.754501 3 H s
22 -1.630816 1 Cl s 48 -1.377507 2 C pz
93 -1.316314 4 S pz 78 -1.204441 4 S s
Vector 55 Occ=0.000000D+00 E= 7.183510D-01
MO Center= 4.4D-01, -1.5D-01, 6.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.543781 4 S s 49 4.237708 2 C s
65 -2.611265 3 H s 78 2.083602 4 S s
47 1.686935 2 C py 48 1.527596 2 C pz
52 -1.451487 2 C pz 66 1.457128 3 H s
45 1.384077 2 C s 97 -1.347681 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.356791D-01
MO Center= 6.2D-01, -9.3D-02, 7.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.483983 2 C s 65 -4.027164 3 H s
45 2.194490 2 C s 46 2.039172 2 C px
94 -1.660513 4 S s 47 1.387130 2 C py
22 -1.371138 1 Cl s 48 1.351566 2 C pz
52 -1.282489 2 C pz 78 -1.204697 4 S s
Vector 57 Occ=0.000000D+00 E= 7.759937D-01
MO Center= -5.3D-01, -1.8D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.647959 4 S s 48 1.489637 2 C pz
46 -1.442388 2 C px 22 -1.347046 1 Cl s
93 1.047245 4 S pz 19 -0.885231 1 Cl px
21 -0.851884 1 Cl pz 47 0.669972 2 C py
66 0.643734 3 H s 25 0.605745 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.217016D-01
MO Center= 3.8D-01, -1.1D+00, 5.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.872277 2 C s 22 -2.648970 1 Cl s
78 -2.146558 4 S s 94 -1.779826 4 S s
47 1.744654 2 C py 97 -1.645087 4 S pz
111 -1.302362 5 H s 92 -1.251725 4 S py
96 1.232819 4 S py 48 -0.998678 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.348936D-01
MO Center= -6.3D-01, -1.1D-01, 7.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.189607 1 Cl s 94 -2.008582 4 S s
50 1.855808 2 C px 45 -1.410613 2 C s
46 -1.108189 2 C px 78 1.021624 4 S s
97 -0.944035 4 S pz 6 -0.924102 1 Cl s
52 -0.732112 2 C pz 19 0.662994 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.657858D-01
MO Center= 4.0D-01, -3.6D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.709917 4 S s 94 -2.433137 4 S s
47 2.060106 2 C py 66 1.835574 3 H s
64 -1.614335 3 H s 48 1.530458 2 C pz
77 -1.253971 4 S s 51 -1.201070 2 C py
109 -0.944133 5 H s 45 0.884105 2 C s
Vector 61 Occ=0.000000D+00 E= 8.909900D-01
MO Center= 6.5D-01, 6.9D-02, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.319841 4 S s 65 -1.005198 3 H s
45 0.906064 2 C s 47 0.704558 2 C py
117 -0.654758 5 H pz 22 -0.604608 1 Cl s
93 0.568658 4 S pz 109 0.551860 5 H s
92 -0.540741 4 S py 78 -0.531760 4 S s
Vector 62 Occ=0.000000D+00 E= 9.229795D-01
MO Center= 5.1D-01, 1.5D-02, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.486675 4 S s 78 -1.504210 4 S s
45 1.401918 2 C s 46 1.062074 2 C px
22 -0.959350 1 Cl s 49 -0.825514 2 C s
115 0.821176 5 H px 50 -0.676331 2 C px
96 0.646393 4 S py 52 0.630877 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.622304D-01
MO Center= 6.9D-01, -6.5D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.849283 2 C s 78 -2.921049 4 S s
94 -1.814306 4 S s 77 1.499697 4 S s
52 -1.221837 2 C pz 110 0.818811 5 H s
111 -0.808894 5 H s 65 -0.789487 3 H s
92 -0.684337 4 S py 66 -0.678051 3 H s
Vector 64 Occ=0.000000D+00 E= 9.789203D-01
MO Center= 3.6D-01, -2.2D-02, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.719716 2 C s 45 -1.719871 2 C s
78 1.593844 4 S s 94 -1.540992 4 S s
64 0.968810 3 H s 115 0.791325 5 H px
46 -0.786857 2 C px 51 0.737599 2 C py
66 -0.724106 3 H s 77 -0.724562 4 S s
Vector 65 Occ=0.000000D+00 E= 1.057458D+00
MO Center= 5.2D-01, -3.6D-01, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.865516 2 C s 45 -4.302156 2 C s
94 -3.017064 4 S s 78 2.233726 4 S s
22 -1.802953 1 Cl s 64 1.810368 3 H s
51 1.302842 2 C py 66 -1.262493 3 H s
92 1.198805 4 S py 97 -1.095902 4 S pz
Vector 66 Occ=0.000000D+00 E= 1.071815D+00
MO Center= -6.0D-02, -3.4D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -3.981725 2 C s 22 3.827511 1 Cl s
94 -3.438787 4 S s 78 2.777052 4 S s
48 1.456642 2 C pz 97 -1.428171 4 S pz
50 1.384624 2 C px 23 1.143413 1 Cl px
41 1.138575 2 C s 6 -1.130241 1 Cl s
Vector 67 Occ=0.000000D+00 E= 1.196556D+00
MO Center= -8.5D-03, -2.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.369844 1 Cl s 22 -1.368464 1 Cl s
48 1.121161 2 C pz 5 -0.916387 1 Cl s
45 -0.727426 2 C s 46 0.730157 2 C px
50 -0.685460 2 C px 47 -0.681816 2 C py
78 0.656825 4 S s 59 0.611908 2 C d -1
Vector 68 Occ=0.000000D+00 E= 1.234471D+00
MO Center= -2.0D-01, -2.1D-01, 6.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.826054 2 C s 22 -2.531728 1 Cl s
64 2.161496 3 H s 45 -1.900616 2 C s
6 1.683731 1 Cl s 5 -1.542663 1 Cl s
23 -1.137483 1 Cl px 58 -0.978900 2 C d -2
46 -0.854836 2 C px 51 0.821852 2 C py
Vector 69 Occ=0.000000D+00 E= 1.291858D+00
MO Center= 3.5D-01, -2.2D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.380156 2 C s 45 2.078087 2 C s
22 -1.507738 1 Cl s 78 -1.352040 4 S s
47 1.118092 2 C py 65 -1.106439 3 H s
61 1.047445 2 C d 1 62 -0.935549 2 C d 2
48 -0.855709 2 C pz 72 0.845332 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.339537D+00
MO Center= 3.1D-01, -3.4D-02, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.771342 2 C s 78 -2.346342 4 S s
6 -1.673759 1 Cl s 65 -1.420944 3 H s
49 1.174218 2 C s 72 1.123528 3 H pz
89 -1.126033 4 S py 116 -1.040257 5 H py
48 -1.002556 2 C pz 110 0.954620 5 H s
Vector 71 Occ=0.000000D+00 E= 1.387720D+00
MO Center= 1.2D-01, -4.3D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.309027 2 C s 78 -3.446150 4 S s
48 -2.449228 2 C pz 90 -1.918863 4 S pz
6 -1.533419 1 Cl s 60 1.531604 2 C d 0
93 -1.297430 4 S pz 65 -0.981174 3 H s
66 -0.906301 3 H s 97 0.903685 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.426117D+00
MO Center= 6.5D-01, 1.4D-01, -9.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.898895 2 C s 110 -2.300240 5 H s
78 2.241328 4 S s 116 1.958779 5 H py
94 -1.633048 4 S s 109 -1.562976 5 H s
89 1.416110 4 S py 6 -1.346770 1 Cl s
45 1.303149 2 C s 104 -1.101530 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.467891D+00
MO Center= -1.4D-01, -3.0D-01, 7.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.578437 1 Cl s 46 3.002830 2 C px
48 -2.731709 2 C pz 78 -2.238387 4 S s
94 1.917552 4 S s 22 -1.729121 1 Cl s
47 -1.732610 2 C py 19 1.561496 1 Cl px
90 -1.539221 4 S pz 60 1.514981 2 C d 0
Vector 74 Occ=0.000000D+00 E= 1.617115D+00
MO Center= 6.5D-01, 6.1D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.461614 2 C s 64 -4.354454 3 H s
65 -3.746558 3 H s 45 3.274891 2 C s
94 -2.338138 4 S s 47 2.324371 2 C py
71 2.178603 3 H py 46 1.851125 2 C px
22 -1.836541 1 Cl s 48 1.819561 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837585D+00
MO Center= 7.6D-01, -7.6D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.028422 4 S px 85 -1.697203 4 S px
91 -1.232118 4 S px 49 0.672655 2 C s
90 0.664480 4 S pz 66 -0.636442 3 H s
95 0.632947 4 S px 87 -0.592504 4 S pz
46 -0.509965 2 C px 93 -0.510505 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.897948D+00
MO Center= 7.5D-01, -9.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.914092 4 S py 78 1.989507 4 S s
86 -1.854696 4 S py 92 -1.120195 4 S py
109 -1.113707 5 H s 45 -1.000873 2 C s
48 0.994723 2 C pz 94 -0.821690 4 S s
116 0.570771 5 H py 96 0.507886 4 S py
Vector 77 Occ=0.000000D+00 E= 2.051907D+00
MO Center= 7.4D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.387983 4 S pz 94 -2.632495 4 S s
45 -2.239311 2 C s 78 1.879193 4 S s
48 1.725158 2 C pz 87 -1.724933 4 S pz
49 1.452412 2 C s 88 -1.115439 4 S px
52 -1.098156 2 C pz 109 0.774562 5 H s
Vector 78 Occ=0.000000D+00 E= 2.305604D+00
MO Center= 5.0D-01, -6.5D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.980470 4 S d -2 103 -0.719595 4 S d -2
64 -0.627788 3 H s 49 -0.598357 2 C s
15 -0.419218 1 Cl pz 18 0.406653 1 Cl pz
94 0.396996 4 S s 66 0.348134 3 H s
65 0.327541 3 H s 99 0.307412 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.336213D+00
MO Center= 2.2D-01, -5.6D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.512871 4 S s 102 0.895551 4 S d 2
107 -0.860360 4 S d 2 17 -0.854568 1 Cl py
14 0.823591 1 Cl py 109 -0.790676 5 H s
45 -0.774918 2 C s 89 0.690595 4 S py
20 0.515401 1 Cl py 48 0.495951 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.352221D+00
MO Center= 2.8D-01, -5.8D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.863722 4 S d 1 18 -0.832974 1 Cl pz
15 0.799218 1 Cl pz 106 -0.767506 4 S d 1
78 -0.571946 4 S s 21 0.524252 1 Cl pz
45 0.400692 2 C s 100 -0.354134 4 S d 0
9 -0.319013 1 Cl pz 25 -0.318811 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.411390D+00
MO Center= -1.0D+00, -7.9D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.734635 1 Cl py 14 1.580051 1 Cl py
20 1.001458 1 Cl py 78 -0.798276 4 S s
18 0.693810 1 Cl pz 15 -0.635038 1 Cl pz
8 -0.617680 1 Cl py 45 0.604364 2 C s
24 -0.516794 1 Cl py 94 -0.432890 4 S s
Vector 82 Occ=0.000000D+00 E= 2.425385D+00
MO Center= -2.3D-01, -2.9D-01, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.090676 1 Cl pz 15 0.993239 1 Cl pz
94 -0.902497 4 S s 104 -0.750236 4 S d -1
49 0.704616 2 C s 21 0.677391 1 Cl pz
109 -0.656345 5 H s 99 0.643435 4 S d -1
16 -0.632011 1 Cl px 45 0.583975 2 C s
Vector 83 Occ=0.000000D+00 E= 2.432191D+00
MO Center= -4.1D-01, -2.6D-01, -7.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.080839 1 Cl pz 16 1.015671 1 Cl px
109 -1.002294 5 H s 15 -0.973199 1 Cl pz
104 -0.908137 4 S d -1 13 -0.862048 1 Cl px
99 0.684088 4 S d -1 21 -0.640081 1 Cl pz
19 -0.454926 1 Cl px 9 0.378057 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.491364D+00
MO Center= -1.3D+00, 6.8D-02, 6.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.277480 1 Cl px 13 -1.034367 1 Cl px
46 0.928797 2 C px 28 -0.793280 1 Cl d 0
64 -0.707228 3 H s 6 0.519506 1 Cl s
19 -0.519933 1 Cl px 50 -0.515961 2 C px
33 0.483379 1 Cl d 0 45 0.462406 2 C s
Vector 85 Occ=0.000000D+00 E= 2.496131D+00
MO Center= -1.4D+00, 1.2D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.100444 2 C s 27 -0.976280 1 Cl d -1
94 -0.890107 4 S s 22 -0.748875 1 Cl s
65 -0.686698 3 H s 32 0.639079 1 Cl d -1
51 0.429787 2 C py 29 0.376660 1 Cl d 1
64 0.329435 3 H s 66 -0.310456 3 H s
Vector 86 Occ=0.000000D+00 E= 2.512425D+00
MO Center= -4.7D-01, -2.3D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.032570 2 C px 90 -1.021964 4 S pz
94 1.019201 4 S s 16 0.955433 1 Cl px
105 -0.950189 4 S d 0 45 0.931389 2 C s
13 -0.744962 1 Cl px 22 -0.742724 1 Cl s
18 -0.696139 1 Cl pz 100 0.683268 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.589488D+00
MO Center= -2.4D-01, -2.2D-01, -6.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.875689 5 H s 90 1.749413 4 S pz
94 1.157151 4 S s 45 -1.060756 2 C s
105 0.932917 4 S d 0 89 -0.874170 4 S py
48 0.831629 2 C pz 64 -0.790687 3 H s
107 0.713558 4 S d 2 22 -0.703064 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.605096D+00
MO Center= -1.4D+00, 1.1D-01, 7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.478269 2 C s 94 -0.871872 4 S s
26 0.786121 1 Cl d -2 47 0.768077 2 C py
30 0.722972 1 Cl d 2 31 -0.632033 1 Cl d -2
35 -0.593120 1 Cl d 2 22 -0.398672 1 Cl s
65 -0.389181 3 H s 45 0.354993 2 C s
Vector 89 Occ=0.000000D+00 E= 2.622768D+00
MO Center= -1.2D+00, 3.9D-02, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.379117 2 C s 48 -1.236970 2 C pz
78 -1.047049 4 S s 29 0.931589 1 Cl d 1
90 -0.802909 4 S pz 34 -0.779588 1 Cl d 1
66 -0.739513 3 H s 22 -0.611223 1 Cl s
45 0.589282 2 C s 64 0.578154 3 H s
Vector 90 Occ=0.000000D+00 E= 2.709142D+00
MO Center= -7.1D-01, -8.0D-02, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.639788 2 C s 45 1.580737 2 C s
46 -1.191169 2 C px 6 -1.147781 1 Cl s
90 -0.871707 4 S pz 22 -0.862537 1 Cl s
109 -0.857011 5 H s 19 -0.797628 1 Cl px
64 0.749799 3 H s 65 -0.601332 3 H s
Vector 91 Occ=0.000000D+00 E= 2.749650D+00
MO Center= 7.3D-01, 1.2D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.757928 5 H s 78 -2.413638 4 S s
45 2.179882 2 C s 94 1.465718 4 S s
108 -1.416252 5 H s 110 -1.246237 5 H s
48 -0.989609 2 C pz 64 -0.974498 3 H s
89 -0.945100 4 S py 96 0.724484 4 S py
Vector 92 Occ=0.000000D+00 E= 2.851464D+00
MO Center= 5.7D-01, 9.0D-02, 6.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.990606 3 H s 45 -3.268875 2 C s
49 2.554188 2 C s 47 -1.623533 2 C py
63 -1.412826 3 H s 109 1.297088 5 H s
51 1.109176 2 C py 66 -1.092240 3 H s
71 -0.940482 3 H py 90 0.847326 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.062628D+00
MO Center= 2.1D-01, -4.5D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.055218 2 C s 49 -2.574332 2 C s
64 -2.366694 3 H s 78 -2.250287 4 S s
90 -1.954373 4 S pz 94 1.828454 4 S s
43 1.466115 2 C py 6 -1.103312 1 Cl s
44 -1.070586 2 C pz 16 -0.840679 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.256439D+00
MO Center= -5.2D-02, -3.4D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.496023 1 Cl s 42 1.489039 2 C px
16 1.345348 1 Cl px 64 -1.115066 3 H s
38 -0.947846 2 C px 46 0.923883 2 C px
13 -0.833113 1 Cl px 78 -0.789699 4 S s
90 -0.760301 4 S pz 62 -0.590897 2 C d 2
Vector 95 Occ=0.000000D+00 E= 3.312393D+00
MO Center= 3.3D-01, -3.9D-01, 7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.435887 3 H s 45 -1.108250 2 C s
44 -0.848350 2 C pz 49 0.830140 2 C s
43 -0.774221 2 C py 59 -0.668419 2 C d -1
58 -0.656298 2 C d -2 61 0.573826 2 C d 1
47 -0.551508 2 C py 54 0.520794 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.435643D+00
MO Center= 3.0D-01, -3.9D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.149770 3 H s 43 -1.663723 2 C py
44 -1.641163 2 C pz 45 -1.255427 2 C s
71 -1.218983 3 H py 42 -1.188497 2 C px
65 1.005026 3 H s 90 -0.872965 4 S pz
40 0.815385 2 C pz 39 0.771256 2 C py
Vector 97 Occ=0.000000D+00 E= 3.496855D+00
MO Center= 2.7D-01, -4.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.508273 2 C s 64 2.005511 3 H s
58 -0.862557 2 C d -2 45 -0.787495 2 C s
48 -0.749525 2 C pz 66 -0.693108 3 H s
22 -0.685595 1 Cl s 94 -0.679382 4 S s
43 -0.674709 2 C py 47 -0.660960 2 C py
Vector 98 Occ=0.000000D+00 E= 3.533947D+00
MO Center= 1.5D-01, -4.6D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.119715 3 H s 49 1.013534 2 C s
57 -0.870799 2 C d 2 90 -0.767024 4 S pz
62 0.701673 2 C d 2 44 -0.683464 2 C pz
16 0.598302 1 Cl px 43 -0.571663 2 C py
48 -0.551099 2 C pz 6 0.518123 1 Cl s
Vector 99 Occ=0.000000D+00 E= 3.573575D+00
MO Center= 2.3D-01, -5.3D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.235663 3 H s 56 0.959428 2 C d 1
45 -0.705395 2 C s 61 -0.641377 2 C d 1
59 -0.593828 2 C d -1 46 -0.575616 2 C px
54 0.559417 2 C d -1 48 -0.520919 2 C pz
43 -0.488933 2 C py 49 -0.406859 2 C s
Vector 100 Occ=0.000000D+00 E= 3.708009D+00
MO Center= 2.8D-01, -5.1D-01, 7.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.633718 4 S s 48 1.289990 2 C pz
6 -1.250277 1 Cl s 60 -1.180361 2 C d 0
46 -1.118123 2 C px 55 0.963524 2 C d 0
94 -0.892295 4 S s 47 0.759547 2 C py
16 -0.689150 1 Cl px 64 -0.686530 3 H s
Vector 101 Occ=0.000000D+00 E= 3.863824D+00
MO Center= 9.3D-01, 4.8D-01, -1.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.175368 5 H px 115 -0.762086 5 H px
114 0.405418 5 H pz 22 -0.350460 1 Cl s
117 -0.264266 5 H pz 91 0.259838 4 S px
49 0.189431 2 C s 45 -0.168474 2 C s
46 -0.169232 2 C px 50 -0.163803 2 C px
Vector 102 Occ=0.000000D+00 E= 3.916183D+00
MO Center= 9.0D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.124107 2 C s 114 0.833971 5 H pz
113 0.792472 5 H py 22 -0.784772 1 Cl s
116 -0.643439 5 H py 78 -0.534019 4 S s
117 -0.489174 5 H pz 65 -0.482983 3 H s
51 0.414037 2 C py 45 0.376840 2 C s
Vector 103 Occ=0.000000D+00 E= 4.031031D+00
MO Center= 8.8D-01, 4.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.715799 4 S s 116 1.013290 5 H py
113 -0.974413 5 H py 110 -0.907663 5 H s
117 -0.626175 5 H pz 114 0.621570 5 H pz
48 0.608867 2 C pz 89 0.582352 4 S py
45 -0.546539 2 C s 69 0.478420 3 H pz
Vector 104 Occ=0.000000D+00 E= 4.103655D+00
MO Center= 7.1D-01, 1.6D-01, 1.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.480030 2 C s 67 -0.946161 3 H px
70 0.927340 3 H px 94 -0.831832 4 S s
68 0.662624 3 H py 47 0.597096 2 C py
46 -0.453878 2 C px 65 -0.454739 3 H s
71 -0.441719 3 H py 62 -0.423045 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.145879D+00
MO Center= 7.5D-01, 2.2D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.724434 2 C s 22 -1.367958 1 Cl s
72 0.970012 3 H pz 69 -0.931804 3 H pz
65 -0.718928 3 H s 110 -0.658501 5 H s
94 -0.540418 4 S s 114 0.540537 5 H pz
117 -0.526483 5 H pz 51 0.493986 2 C py
Vector 106 Occ=0.000000D+00 E= 4.840238D+00
MO Center= 6.1D-01, 1.4D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.436493 2 C s 65 -1.605118 3 H s
45 1.080298 2 C s 94 -1.035480 4 S s
68 -0.937642 3 H py 22 -0.799924 1 Cl s
67 -0.620039 3 H px 69 -0.569982 3 H pz
71 0.544991 3 H py 47 0.537589 2 C py
Vector 107 Occ=0.000000D+00 E= 7.939243D+00
MO Center= 7.7D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.001446 4 S s 75 -2.549931 4 S s
77 -1.843646 4 S s 78 0.817054 4 S s
49 -0.760312 2 C s 111 0.480066 5 H s
74 0.453138 4 S s 94 -0.420195 4 S s
64 0.334941 3 H s 96 -0.334989 4 S py
Vector 108 Occ=0.000000D+00 E= 9.782170D+00
MO Center= -1.6D+00, 1.8D-01, 8.4D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180124 1 Cl s 3 -2.671532 1 Cl s
5 -2.045827 1 Cl s 6 1.716616 1 Cl s
22 -1.399913 1 Cl s 94 0.833689 4 S s
45 -0.670623 2 C s 50 -0.584212 2 C px
23 -0.579504 1 Cl px 2 0.480570 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728277D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.298025 4 S px 79 -1.139768 4 S px
85 -0.907520 4 S px 88 0.586252 4 S px
84 0.467748 4 S pz 81 -0.410704 4 S pz
87 -0.327530 4 S pz 91 -0.328368 4 S px
49 0.243983 2 C s 90 0.212245 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734230D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385880 4 S py 80 -1.211087 4 S py
86 -1.007172 4 S py 89 0.809257 4 S py
78 0.370561 4 S s 92 -0.309405 4 S py
45 -0.286427 2 C s 109 -0.256752 5 H s
96 0.173179 4 S py 49 -0.158846 2 C s
Vector 111 Occ=0.000000D+00 E= 1.753811D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.327807 4 S pz 90 1.186629 4 S pz
81 -1.142774 4 S pz 87 -1.074611 4 S pz
45 -1.031038 2 C s 94 -0.815859 4 S s
78 0.752480 4 S s 49 0.544596 2 C s
48 0.540910 2 C pz 82 -0.476822 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356861D+01
MO Center= 2.6D-01, -5.4D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205330 2 C s 36 2.030557 2 C s
41 0.666839 2 C s 49 0.639166 2 C s
64 -0.603904 3 H s 94 -0.436926 4 S s
48 0.230538 2 C pz 43 0.224550 2 C py
46 0.220311 2 C px 71 0.216322 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586100D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.064961 1 Cl py 8 3.035579 1 Cl py
14 -2.157595 1 Cl py 12 -1.331301 1 Cl pz
9 -1.318511 1 Cl pz 17 1.128471 1 Cl py
15 0.936899 1 Cl pz 10 0.828795 1 Cl px
7 0.820820 1 Cl px 13 -0.583507 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592406D+01
MO Center= -1.6D+00, 1.8D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.148791 1 Cl pz 9 3.120388 1 Cl pz
15 -2.226751 1 Cl pz 18 1.182510 1 Cl pz
11 1.149442 1 Cl py 8 1.139056 1 Cl py
14 -0.812693 1 Cl py 10 0.808164 1 Cl px
7 0.800973 1 Cl px 13 -0.572699 1 Cl px
Vector 115 Occ=0.000000D+00 E= 2.667469D+01
MO Center= -1.5D+00, 1.7D-01, 8.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.307042 1 Cl px 10 3.313531 1 Cl px
13 -2.489659 1 Cl px 16 1.592391 1 Cl px
8 -1.090321 1 Cl py 11 -1.092414 1 Cl py
14 0.821289 1 Cl py 6 0.774541 1 Cl s
45 -0.611356 2 C s 46 0.542354 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884460D+02
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880461 4 S s 73 -1.538449 4 S s
75 -1.363612 4 S s 76 0.906622 4 S s
77 -0.400216 4 S s 78 0.192626 4 S s
49 -0.175784 2 C s 111 0.105080 5 H s
94 -0.101578 4 S s 22 0.081086 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150792D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918310 1 Cl s 1 -1.542225 1 Cl s
3 -1.454753 1 Cl s 4 0.992384 1 Cl s
5 -0.462552 1 Cl s 6 0.380741 1 Cl s
22 -0.319923 1 Cl s 94 0.189839 4 S s
45 -0.145066 2 C s 50 -0.134675 2 C px
center of mass
--------------
x = -0.58346131 y = -0.56570056 z = 0.18523234
moments of inertia (a.u.)
------------------
277.869826153701 132.601597763164 229.346637245621
132.601597763164 570.502197884866 -89.357971951339
229.346637245621 -89.357971951339 411.606429129678
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.555692 10.559008 10.559008 -20.562324
1 0 1 0 1.088056 11.732103 11.732103 -22.376151
1 0 0 1 -0.435687 -3.393531 -3.393531 6.351376
2 2 0 0 -34.004760 -111.149544 -111.149544 188.294329
2 1 1 0 2.211187 26.769699 26.769699 -51.328210
2 1 0 1 2.974414 60.363561 60.363561 -117.752708
2 0 2 0 -31.390640 -37.298901 -37.298901 43.207163
2 0 1 1 0.626337 -19.425055 -19.425055 39.476446
2 0 0 2 -32.720252 -74.594542 -74.594542 116.468832
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.944151 0.333955 1.575107 -0.000126 0.000080 -0.000030
2 C 0.467875 -1.038577 1.372629 0.000115 -0.000113 0.000098
3 H 1.494012 0.524322 2.278597 0.000010 0.000010 -0.000019
4 S 1.464913 -1.452627 -1.746084 0.000005 -0.000204 0.000065
5 H 1.748383 0.895791 -3.002475 -0.000005 0.000227 -0.000114
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.63 |
----------------------------------------
| WALL | 0.00 | 4.63 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -897.31566616 -1.2D-06 0.00025 0.00010 0.00100 0.00196 428.5
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 1.94912 0.00014
2 Stretch 2 3 1.09941 0.00001
3 Stretch 2 4 1.74644 0.00004
4 Stretch 4 5 1.41736 0.00025
5 Bend 1 2 3 98.81460 0.00000
6 Bend 1 2 4 112.24413 -0.00007
7 Bend 2 4 5 111.42255 -0.00002
8 Bend 3 2 4 110.93086 -0.00003
9 Torsion 1 2 4 5 66.67487 -0.00005
10 Torsion 3 2 4 5 -42.81781 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 428.6
Time prior to 1st pass: 428.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3156654347 -1.02D+03 7.03D-05 5.12D-06 429.3
d= 0,ls=0.0,diis 2 -897.3156665218 -1.09D-06 3.12D-05 9.80D-07 430.0
d= 0,ls=0.0,diis 3 -897.3156663570 1.65D-07 1.37D-05 2.19D-06 430.8
d= 0,ls=0.0,diis 4 -897.3156666917 -3.35D-07 6.70D-06 4.49D-08 431.5
Total DFT energy = -897.315666691693
One electron energy = -1493.210109120949
Coulomb energy = 531.802076608763
Exchange-Corr. energy = -59.793444439427
Nuclear repulsion energy = 123.885810259919
Numeric. integr. density = 42.000003645321
Total iterative time = 2.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004769D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785593D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.725557D+00
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563347 2 C s 37 0.462716 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968695D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610458 1 Cl s 3 0.496129 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062177 1 Cl s 6 -0.028558 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.488918D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593013 4 S s 75 0.515685 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057343 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793789D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.137882 1 Cl px 8 -0.465384 1 Cl py
10 0.306968 1 Cl px 11 -0.125546 1 Cl py
9 -0.077293 1 Cl pz 13 0.050489 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785403D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.196022 1 Cl pz 12 0.322574 1 Cl pz
8 0.236101 1 Cl py 7 0.177804 1 Cl px
11 0.063678 1 Cl py 15 0.052700 1 Cl pz
10 0.047955 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.785146D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.115999 1 Cl py 7 0.437051 1 Cl px
11 0.300988 1 Cl py 9 -0.285281 1 Cl pz
10 0.117875 1 Cl px 12 -0.076941 1 Cl pz
14 0.049157 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512222D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.536538 4 S pz 83 -0.428147 4 S py
81 0.286744 4 S pz 80 -0.228742 4 S py
82 -0.167729 4 S px 79 -0.089643 4 S px
87 0.047710 4 S pz 86 -0.037461 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506244D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.557405 4 S py 84 0.377126 4 S pz
80 0.297947 4 S py 82 -0.215635 4 S px
81 0.201653 4 S pz 79 -0.115280 4 S px
86 0.048337 4 S py 87 0.033270 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501318D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651936 4 S px 79 0.348567 4 S px
84 0.263002 4 S pz 81 0.140627 4 S pz
83 0.074217 4 S py 85 0.055840 4 S px
80 0.039686 4 S py
Vector 12 Occ=2.000000D+00 E=-5.528560D-01
MO Center= -7.8D-01, -7.2D-02, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.480786 1 Cl s 6 0.456703 1 Cl s
4 -0.320597 1 Cl s 77 0.233945 4 S s
41 0.216816 2 C s 3 -0.174077 1 Cl s
78 0.144230 4 S s 76 -0.132931 4 S s
2 0.085807 1 Cl s 37 -0.081492 2 C s
Vector 13 Occ=2.000000D+00 E=-4.902413D-01
MO Center= 6.2D-02, -3.5D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.500153 4 S s 5 -0.346520 1 Cl s
6 -0.326549 1 Cl s 78 0.304160 4 S s
76 -0.278741 4 S s 4 0.226609 1 Cl s
75 -0.165395 4 S s 41 0.144204 2 C s
3 0.123076 1 Cl s 45 0.081821 2 C s
Vector 14 Occ=2.000000D+00 E=-3.363338D-01
MO Center= 3.2D-01, -2.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.354555 2 C s 77 -0.296003 4 S s
45 0.246617 2 C s 78 -0.225142 4 S s
6 -0.189546 1 Cl s 5 -0.180332 1 Cl s
76 0.160540 4 S s 90 0.158123 4 S pz
64 0.147680 3 H s 37 -0.128887 2 C s
Vector 15 Occ=2.000000D+00 E=-2.103603D-01
MO Center= 5.4D-01, -3.0D-01, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.242890 4 S pz 89 -0.217086 4 S py
109 -0.177278 5 H s 44 -0.152470 2 C pz
43 -0.136144 2 C py 64 -0.130042 3 H s
87 0.129683 4 S pz 108 -0.116668 5 H s
86 -0.115755 4 S py 110 -0.107072 5 H s
Vector 16 Occ=2.000000D+00 E=-1.623781D-01
MO Center= -6.1D-01, -9.5D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.321180 1 Cl px 42 -0.225607 2 C px
7 -0.205687 1 Cl px 17 -0.196746 1 Cl py
19 0.166269 1 Cl px 13 0.150260 1 Cl px
46 -0.150841 2 C px 38 -0.144153 2 C px
88 -0.131366 4 S px 8 0.124442 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.189287D-01
MO Center= 1.4D-01, -5.4D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.305047 4 S py 78 -0.245250 4 S s
18 -0.243418 1 Cl pz 90 0.177013 4 S pz
77 -0.164466 4 S s 86 0.161411 4 S py
9 0.151451 1 Cl pz 44 -0.152190 2 C pz
21 -0.143359 1 Cl pz 92 0.130237 4 S py
Vector 18 Occ=2.000000D+00 E=-8.475046D-02
MO Center= -1.1D+00, -2.3D-02, 5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.417106 1 Cl py 20 0.272478 1 Cl py
8 -0.258342 1 Cl py 16 0.223991 1 Cl px
14 0.190803 1 Cl py 89 -0.151413 4 S py
19 0.149059 1 Cl px 78 0.148275 4 S s
7 -0.141531 1 Cl px 18 -0.136842 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.441299D-02
MO Center= -1.0D+00, -1.5D-02, 5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.443271 1 Cl pz 21 0.308585 1 Cl pz
9 -0.275273 1 Cl pz 15 0.205682 1 Cl pz
17 0.165659 1 Cl py 90 0.165410 4 S pz
89 0.139905 4 S py 16 0.136850 1 Cl px
20 0.115107 1 Cl py 64 -0.107216 3 H s
Vector 20 Occ=2.000000D+00 E=-3.045705D-02
MO Center= 4.5D-01, -5.8D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497659 4 S px 91 0.310338 4 S px
85 0.239402 4 S px 16 0.181534 1 Cl px
90 0.179333 4 S pz 49 -0.173198 2 C s
82 -0.167159 4 S px 18 -0.131831 1 Cl pz
19 0.122342 1 Cl px 93 0.117987 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.331940D-02
MO Center= 9.3D-02, -5.2D-01, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360330 2 C s 47 -0.285782 2 C py
43 -0.263573 2 C py 51 -0.250216 2 C py
110 0.245068 5 H s 111 0.238689 5 H s
49 -0.221902 2 C s 22 0.214667 1 Cl s
17 0.213523 1 Cl py 78 -0.209865 4 S s
Vector 22 Occ=0.000000D+00 E= 1.098566D-01
MO Center= 1.3D+00, 8.8D-01, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.566271 5 H s 94 2.392289 4 S s
66 -1.138571 3 H s 96 0.935682 4 S py
49 0.779510 2 C s 22 -0.447968 1 Cl s
52 0.360870 2 C pz 51 0.215513 2 C py
45 0.208376 2 C s 93 -0.196421 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.274025D-01
MO Center= 1.0D+00, 1.2D-01, 6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.379215 2 C s 94 -3.420896 4 S s
66 -2.923956 3 H s 111 1.444639 5 H s
22 -1.253765 1 Cl s 51 1.152118 2 C py
96 -0.891519 4 S py 97 -0.867439 4 S pz
23 -0.593545 1 Cl px 52 -0.544871 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.400810D-01
MO Center= -1.2D+00, 5.7D-01, 9.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.067825 3 H s 22 -1.809916 1 Cl s
50 -1.608681 2 C px 94 1.601836 4 S s
23 -1.279974 1 Cl px 111 -0.993116 5 H s
24 0.660324 1 Cl py 49 -0.434936 2 C s
96 0.354188 4 S py 95 0.335254 4 S px
Vector 25 Occ=0.000000D+00 E= 1.569017D-01
MO Center= 1.3D+00, -5.2D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.162851 2 C s 66 2.029408 3 H s
22 2.009474 1 Cl s 97 -1.755959 4 S pz
111 -1.715457 5 H s 95 1.192256 4 S px
51 -1.103105 2 C py 23 0.974369 1 Cl px
50 0.644038 2 C px 92 0.632411 4 S py
Vector 26 Occ=0.000000D+00 E= 1.676753D-01
MO Center= -4.8D-01, -1.0D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.550902 4 S s 95 -1.372366 4 S px
52 1.322122 2 C pz 66 -1.103113 3 H s
96 -1.106743 4 S py 49 -0.870188 2 C s
92 0.732927 4 S py 23 -0.691732 1 Cl px
51 0.581787 2 C py 111 0.463186 5 H s
Vector 27 Occ=0.000000D+00 E= 1.798914D-01
MO Center= 1.2D+00, -1.1D+00, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.197360 4 S s 97 3.781401 4 S pz
49 -2.943183 2 C s 66 -2.873117 3 H s
111 2.073467 5 H s 52 1.985874 2 C pz
96 -1.250192 4 S py 51 1.206600 2 C py
50 -0.863561 2 C px 22 -0.631883 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.977233D-01
MO Center= 4.4D-01, -5.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.519080 4 S s 49 4.378554 2 C s
52 -2.064848 2 C pz 22 -1.910210 1 Cl s
96 -1.822675 4 S py 66 1.337910 3 H s
110 1.014028 5 H s 51 0.951424 2 C py
97 -0.800240 4 S pz 50 -0.641159 2 C px
Vector 29 Occ=0.000000D+00 E= 2.095126D-01
MO Center= -8.7D-01, 1.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.200342 2 C s 111 -2.048865 5 H s
22 -1.563048 1 Cl s 94 1.231047 4 S s
23 -1.210381 1 Cl px 50 -1.062262 2 C px
95 1.059342 4 S px 25 1.045571 1 Cl pz
96 0.928385 4 S py 78 -0.773620 4 S s
Vector 30 Occ=0.000000D+00 E= 2.119330D-01
MO Center= -1.3D+00, 2.9D-02, 6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.663993 2 C s 24 1.299463 1 Cl py
95 0.989860 4 S px 94 -0.960523 4 S s
111 -0.900193 5 H s 25 -0.843966 1 Cl pz
97 -0.795976 4 S pz 23 -0.715682 1 Cl px
22 -0.692560 1 Cl s 20 -0.644776 1 Cl py
Vector 31 Occ=0.000000D+00 E= 2.166354D-01
MO Center= -7.9D-01, 6.0D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.505290 5 H s 94 -1.410173 4 S s
66 -1.177811 3 H s 96 -1.176594 4 S py
24 1.133236 1 Cl py 23 0.873501 1 Cl px
97 0.846751 4 S pz 25 0.755864 1 Cl pz
78 0.619372 4 S s 92 0.529858 4 S py
Vector 32 Occ=0.000000D+00 E= 2.271342D-01
MO Center= 4.3D-01, -2.5D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.210947 2 C s 94 -8.543799 4 S s
22 -3.886608 1 Cl s 111 3.273770 5 H s
96 -2.642879 4 S py 52 -2.492553 2 C pz
51 2.336568 2 C py 23 -1.445542 1 Cl px
50 -1.404028 2 C px 95 1.083572 4 S px
Vector 33 Occ=0.000000D+00 E= 2.351912D-01
MO Center= 5.3D-01, -5.8D-01, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.207155 4 S s 52 3.211925 2 C pz
111 -2.248556 5 H s 66 -2.050377 3 H s
50 -1.845872 2 C px 93 1.525317 4 S pz
51 1.500887 2 C py 22 -1.426776 1 Cl s
49 -1.411968 2 C s 96 1.131710 4 S py
Vector 34 Occ=0.000000D+00 E= 2.492065D-01
MO Center= 1.4D-01, -5.7D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.317866 2 C s 94 -8.576675 4 S s
111 2.476499 5 H s 96 -2.389357 4 S py
66 -2.175027 3 H s 51 2.033904 2 C py
50 2.002169 2 C px 97 -1.859353 4 S pz
23 -1.252571 1 Cl px 110 1.179035 5 H s
Vector 35 Occ=0.000000D+00 E= 2.523105D-01
MO Center= -4.7D-01, -5.3D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.806821 2 C s 94 -4.828806 4 S s
22 -2.754040 1 Cl s 50 -2.663450 2 C px
66 2.097982 3 H s 95 1.724379 4 S px
25 -1.666819 1 Cl pz 97 -1.066167 4 S pz
110 0.989605 5 H s 23 -0.932671 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.785308D-01
MO Center= 4.0D-01, -8.3D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.276064 4 S s 66 -5.081485 3 H s
97 4.675395 4 S pz 51 4.422670 2 C py
52 4.387003 2 C pz 49 -2.784836 2 C s
111 2.664173 5 H s 96 -1.938032 4 S py
93 -1.421883 4 S pz 95 -1.147153 4 S px
Vector 37 Occ=0.000000D+00 E= 2.835088D-01
MO Center= 9.8D-01, -1.5D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.175636 2 C s 94 -8.596254 4 S s
66 -4.253590 3 H s 22 -3.088267 1 Cl s
52 -2.393948 2 C pz 97 -1.864952 4 S pz
51 1.556283 2 C py 93 -1.363685 4 S pz
45 -0.966247 2 C s 23 -0.917731 1 Cl px
Vector 38 Occ=0.000000D+00 E= 3.149815D-01
MO Center= -7.5D-01, -2.6D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.092127 1 Cl s 94 -8.811765 4 S s
50 5.215206 2 C px 49 -4.941610 2 C s
23 3.934033 1 Cl px 52 -2.682205 2 C pz
97 -2.358586 4 S pz 51 -2.342453 2 C py
24 -1.863921 1 Cl py 66 1.320678 3 H s
Vector 39 Occ=0.000000D+00 E= 3.393903D-01
MO Center= 6.4D-01, 1.0D-02, 4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.246091 2 C s 94 -8.630907 4 S s
65 -4.962148 3 H s 22 -4.660670 1 Cl s
52 -2.689881 2 C pz 51 2.650732 2 C py
97 -2.347986 4 S pz 45 1.632504 2 C s
47 1.377079 2 C py 23 -1.280281 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.525020D-01
MO Center= 7.2D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.095980 2 C s 92 2.187645 4 S py
22 -2.024995 1 Cl s 93 1.976935 4 S pz
96 -1.511616 4 S py 65 -1.328432 3 H s
97 -1.192276 4 S pz 51 1.163940 2 C py
78 0.823487 4 S s 45 -0.778777 2 C s
Vector 41 Occ=0.000000D+00 E= 4.585979D-01
MO Center= 6.8D-01, -1.0D+00, -8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.369418 4 S s 96 2.518403 4 S py
92 -2.148653 4 S py 49 -1.937774 2 C s
93 1.911813 4 S pz 111 -1.496321 5 H s
52 1.374681 2 C pz 97 -0.791249 4 S pz
110 -0.573442 5 H s 89 0.535636 4 S py
Vector 42 Occ=0.000000D+00 E= 4.662585D-01
MO Center= 8.1D-01, -7.8D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.633316 4 S px 95 -1.839560 4 S px
94 -1.389571 4 S s 88 -0.920167 4 S px
66 0.847860 3 H s 97 -0.772403 4 S pz
50 0.688778 2 C px 22 0.655487 1 Cl s
65 -0.557467 3 H s 93 0.550438 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.991181D-01
MO Center= -3.9D-02, -2.3D-01, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.825331 5 H s 19 1.010560 1 Cl px
66 0.980141 3 H s 23 -0.859154 1 Cl px
92 -0.824914 4 S py 94 -0.688690 4 S s
22 -0.645206 1 Cl s 91 -0.604353 4 S px
50 -0.572952 2 C px 6 0.528166 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.044264D-01
MO Center= 6.0D-01, -3.5D-01, -6.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.670988 1 Cl s 110 2.102319 5 H s
94 -1.942498 4 S s 49 -1.595528 2 C s
50 1.409995 2 C px 92 -0.749555 4 S py
97 -0.692331 4 S pz 23 0.600984 1 Cl px
93 0.565886 4 S pz 109 -0.456259 5 H s
Vector 45 Occ=0.000000D+00 E= 5.265823D-01
MO Center= 9.9D-02, -2.8D-03, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.767590 2 C s 22 -3.994842 1 Cl s
94 -3.588762 4 S s 65 -2.756520 3 H s
110 -2.405545 5 H s 51 2.298311 2 C py
66 -2.307928 3 H s 93 -1.871856 4 S pz
23 -1.762401 1 Cl px 111 1.571941 5 H s
Vector 46 Occ=0.000000D+00 E= 5.427117D-01
MO Center= 1.6D-01, -5.2D-01, -4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.381345 2 C s 94 -2.025862 4 S s
110 1.574759 5 H s 22 -1.487553 1 Cl s
51 1.215932 2 C py 19 -1.050829 1 Cl px
92 -1.026218 4 S py 65 -0.930589 3 H s
93 0.845758 4 S pz 97 -0.794298 4 S pz
Vector 47 Occ=0.000000D+00 E= 5.651242D-01
MO Center= -7.1D-01, 1.8D-01, 4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.523574 2 C s 94 -3.040733 4 S s
22 -2.257459 1 Cl s 51 2.100567 2 C py
66 -1.818965 3 H s 65 -1.761864 3 H s
111 1.746640 5 H s 93 -1.678658 4 S pz
110 -1.357000 5 H s 96 -1.261071 4 S py
Vector 48 Occ=0.000000D+00 E= 5.718130D-01
MO Center= -1.1D+00, -1.6D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.199508 2 C s 19 1.757916 1 Cl px
45 -1.556042 2 C s 94 -1.315272 4 S s
23 -1.192445 1 Cl px 51 1.034795 2 C py
93 0.835058 4 S pz 110 0.830079 5 H s
65 -0.807992 3 H s 97 -0.768299 4 S pz
Vector 49 Occ=0.000000D+00 E= 5.921991D-01
MO Center= -1.1D+00, 3.0D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.265078 2 C s 94 -1.733817 4 S s
48 1.568977 2 C pz 52 -1.560090 2 C pz
21 -1.285174 1 Cl pz 25 1.236333 1 Cl pz
78 1.104029 4 S s 97 -1.029018 4 S pz
93 0.887436 4 S pz 19 -0.866725 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.126424D-01
MO Center= -1.3D+00, 2.4D-01, 8.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.002961 1 Cl py 49 1.559456 2 C s
24 -1.182156 1 Cl py 17 -0.885135 1 Cl py
22 -0.776444 1 Cl s 23 -0.588902 1 Cl px
46 -0.507362 2 C px 51 0.474521 2 C py
78 -0.414406 4 S s 110 0.402295 5 H s
Vector 51 Occ=0.000000D+00 E= 6.196529D-01
MO Center= -1.1D+00, 1.3D-01, 7.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.500968 4 S s 45 0.991349 2 C s
65 -0.976931 3 H s 21 -0.939216 1 Cl pz
52 0.872038 2 C pz 66 -0.832840 3 H s
49 -0.776129 2 C s 51 0.738182 2 C py
97 0.678985 4 S pz 20 0.643684 1 Cl py
Vector 52 Occ=0.000000D+00 E= 6.249579D-01
MO Center= -1.0D+00, -2.9D-02, 5.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.654766 5 H s 110 1.564920 5 H s
21 1.371662 1 Cl pz 93 1.246095 4 S pz
66 1.206721 3 H s 97 -1.063395 4 S pz
25 -0.897407 1 Cl pz 92 -0.812429 4 S py
96 0.710358 4 S py 46 -0.636987 2 C px
Vector 53 Occ=0.000000D+00 E= 6.504959D-01
MO Center= -5.9D-01, -1.7D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.738558 4 S s 22 -2.368778 1 Cl s
49 2.334619 2 C s 46 -1.309129 2 C px
19 -1.244980 1 Cl px 111 -1.180251 5 H s
65 -1.117295 3 H s 66 -0.951806 3 H s
51 0.897929 2 C py 93 0.831913 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.823191D-01
MO Center= 2.1D-01, -2.1D-01, 8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.427363 2 C s 65 -2.884445 3 H s
94 -2.811315 4 S s 45 1.993604 2 C s
51 1.845871 2 C py 66 -1.746349 3 H s
22 -1.614433 1 Cl s 48 -1.378372 2 C pz
93 -1.311649 4 S pz 78 -1.209151 4 S s
Vector 55 Occ=0.000000D+00 E= 7.184685D-01
MO Center= 4.4D-01, -1.5D-01, 6.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.547467 4 S s 49 4.245211 2 C s
65 -2.620765 3 H s 78 2.087321 4 S s
47 1.691843 2 C py 48 1.536055 2 C pz
66 1.463014 3 H s 52 -1.454628 2 C pz
45 1.390735 2 C s 97 -1.350494 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.356068D-01
MO Center= 6.2D-01, -9.5D-02, 6.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.455969 2 C s 65 -4.012576 3 H s
45 2.182828 2 C s 46 2.043566 2 C px
94 -1.637546 4 S s 47 1.377137 2 C py
22 -1.358877 1 Cl s 48 1.347341 2 C pz
52 -1.276877 2 C pz 78 -1.215331 4 S s
Vector 57 Occ=0.000000D+00 E= 7.761387D-01
MO Center= -5.3D-01, -1.8D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.646631 4 S s 48 1.493365 2 C pz
46 -1.441744 2 C px 22 -1.352426 1 Cl s
93 1.045587 4 S pz 19 -0.885024 1 Cl px
21 -0.852889 1 Cl pz 47 0.671113 2 C py
66 0.644015 3 H s 25 0.607039 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.218889D-01
MO Center= 3.8D-01, -1.1D+00, 5.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.848811 2 C s 22 -2.618445 1 Cl s
78 -2.138063 4 S s 94 -1.781575 4 S s
47 1.738838 2 C py 97 -1.654515 4 S pz
111 -1.307627 5 H s 92 -1.253897 4 S py
96 1.237510 4 S py 48 -0.992181 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.352022D-01
MO Center= -6.4D-01, -1.1D-01, 7.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.224361 1 Cl s 94 -2.000259 4 S s
50 1.866235 2 C px 45 -1.408691 2 C s
46 -1.108447 2 C px 78 1.036454 4 S s
6 -0.925051 1 Cl s 97 -0.929224 4 S pz
52 -0.726457 2 C pz 19 0.665581 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.659374D-01
MO Center= 3.9D-01, -3.6D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.703303 4 S s 94 -2.427656 4 S s
47 2.066712 2 C py 66 1.833536 3 H s
64 -1.618595 3 H s 48 1.530559 2 C pz
77 -1.250119 4 S s 51 -1.200306 2 C py
109 -0.941441 5 H s 45 0.889890 2 C s
Vector 61 Occ=0.000000D+00 E= 8.911789D-01
MO Center= 6.5D-01, 6.9D-02, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.343579 4 S s 65 -1.004191 3 H s
45 0.910600 2 C s 47 0.698463 2 C py
117 -0.654672 5 H pz 22 -0.606406 1 Cl s
93 0.566425 4 S pz 109 0.556313 5 H s
78 -0.541229 4 S s 92 -0.540884 4 S py
Vector 62 Occ=0.000000D+00 E= 9.231625D-01
MO Center= 5.1D-01, 1.4D-02, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.492080 4 S s 78 -1.514278 4 S s
45 1.406473 2 C s 46 1.064421 2 C px
22 -0.952982 1 Cl s 49 -0.839080 2 C s
115 0.821092 5 H px 50 -0.675101 2 C px
96 0.648377 4 S py 52 0.630457 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.623487D-01
MO Center= 6.9D-01, -6.5D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.821708 2 C s 78 -2.920557 4 S s
94 -1.808867 4 S s 77 1.499308 4 S s
52 -1.222321 2 C pz 110 0.821869 5 H s
111 -0.811627 5 H s 65 -0.782151 3 H s
92 -0.685384 4 S py 66 -0.669579 3 H s
Vector 64 Occ=0.000000D+00 E= 9.790559D-01
MO Center= 3.7D-01, -2.1D-02, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.765945 2 C s 45 -1.734817 2 C s
78 1.592081 4 S s 94 -1.558262 4 S s
64 0.976194 3 H s 46 -0.790882 2 C px
115 0.793107 5 H px 51 0.742310 2 C py
66 -0.731152 3 H s 77 -0.721926 4 S s
Vector 65 Occ=0.000000D+00 E= 1.057590D+00
MO Center= 5.2D-01, -3.7D-01, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.832581 2 C s 45 -4.339350 2 C s
94 -3.039967 4 S s 78 2.262131 4 S s
64 1.818936 3 H s 22 -1.759566 1 Cl s
51 1.286338 2 C py 66 -1.252511 3 H s
92 1.195071 4 S py 97 -1.108016 4 S pz
Vector 66 Occ=0.000000D+00 E= 1.072144D+00
MO Center= -5.3D-02, -3.3D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -3.937056 2 C s 22 3.851378 1 Cl s
94 -3.411005 4 S s 78 2.756022 4 S s
48 1.458533 2 C pz 97 -1.416155 4 S pz
50 1.389629 2 C px 23 1.150029 1 Cl px
6 -1.129310 1 Cl s 41 1.127953 2 C s
Vector 67 Occ=0.000000D+00 E= 1.196707D+00
MO Center= -5.7D-03, -2.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.366500 1 Cl s 22 -1.356824 1 Cl s
48 1.129537 2 C pz 5 -0.912121 1 Cl s
46 0.736076 2 C px 45 -0.721073 2 C s
50 -0.685405 2 C px 47 -0.678468 2 C py
78 0.658471 4 S s 59 0.618483 2 C d -1
Vector 68 Occ=0.000000D+00 E= 1.234663D+00
MO Center= -2.0D-01, -2.1D-01, 6.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.824913 2 C s 22 -2.544411 1 Cl s
64 2.159851 3 H s 45 -1.900534 2 C s
6 1.693172 1 Cl s 5 -1.549459 1 Cl s
23 -1.142529 1 Cl px 58 -0.979083 2 C d -2
46 -0.849406 2 C px 51 0.822513 2 C py
Vector 69 Occ=0.000000D+00 E= 1.292124D+00
MO Center= 3.5D-01, -2.2D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.379649 2 C s 45 2.073017 2 C s
22 -1.514190 1 Cl s 78 -1.348496 4 S s
47 1.115112 2 C py 65 -1.108375 3 H s
61 1.051926 2 C d 1 62 -0.930540 2 C d 2
48 -0.851662 2 C pz 72 0.849138 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.339756D+00
MO Center= 3.1D-01, -3.5D-02, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.772894 2 C s 78 -2.342586 4 S s
6 -1.678300 1 Cl s 65 -1.414032 3 H s
49 1.142776 2 C s 89 -1.126781 4 S py
72 1.118851 3 H pz 116 -1.040070 5 H py
48 -0.998574 2 C pz 110 0.956745 5 H s
Vector 71 Occ=0.000000D+00 E= 1.387903D+00
MO Center= 1.2D-01, -4.3D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.313874 2 C s 78 -3.443112 4 S s
48 -2.454491 2 C pz 90 -1.927663 4 S pz
6 -1.530126 1 Cl s 60 1.535533 2 C d 0
93 -1.301796 4 S pz 65 -0.976439 3 H s
66 -0.907911 3 H s 97 0.908128 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.426542D+00
MO Center= 6.5D-01, 1.4D-01, -9.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.885399 2 C s 110 -2.301109 5 H s
78 2.254913 4 S s 116 1.960969 5 H py
94 -1.627024 4 S s 109 -1.568069 5 H s
89 1.420086 4 S py 6 -1.339788 1 Cl s
45 1.286761 2 C s 104 -1.102977 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.467583D+00
MO Center= -1.4D-01, -3.0D-01, 7.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.589002 1 Cl s 46 3.007958 2 C px
48 -2.727380 2 C pz 78 -2.232804 4 S s
94 1.915601 4 S s 22 -1.729254 1 Cl s
47 -1.730965 2 C py 19 1.565890 1 Cl px
90 -1.533495 4 S pz 60 1.511394 2 C d 0
Vector 74 Occ=0.000000D+00 E= 1.617063D+00
MO Center= 6.5D-01, 6.1D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.445862 2 C s 64 -4.355482 3 H s
65 -3.742373 3 H s 45 3.273643 2 C s
47 2.320725 2 C py 94 -2.330693 4 S s
71 2.175710 3 H py 46 1.852263 2 C px
22 -1.831293 1 Cl s 48 1.821938 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837706D+00
MO Center= 7.6D-01, -7.6D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.028473 4 S px 85 -1.697041 4 S px
91 -1.231793 4 S px 49 0.666989 2 C s
90 0.664930 4 S pz 66 -0.636116 3 H s
95 0.632483 4 S px 87 -0.592914 4 S pz
46 -0.510136 2 C px 93 -0.510962 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.897853D+00
MO Center= 7.5D-01, -9.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.914887 4 S py 78 1.987906 4 S s
86 -1.854742 4 S py 92 -1.120216 4 S py
109 -1.115184 5 H s 45 -0.994675 2 C s
48 0.995226 2 C pz 94 -0.825815 4 S s
116 0.570205 5 H py 96 0.506740 4 S py
Vector 77 Occ=0.000000D+00 E= 2.052083D+00
MO Center= 7.4D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.388905 4 S pz 94 -2.636696 4 S s
45 -2.240175 2 C s 78 1.878562 4 S s
48 1.725292 2 C pz 87 -1.724816 4 S pz
49 1.458987 2 C s 88 -1.117674 4 S px
52 -1.099847 2 C pz 109 0.776856 5 H s
Vector 78 Occ=0.000000D+00 E= 2.305628D+00
MO Center= 5.0D-01, -6.4D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.979761 4 S d -2 103 -0.718945 4 S d -2
64 -0.627899 3 H s 49 -0.600975 2 C s
15 -0.420552 1 Cl pz 18 0.408086 1 Cl pz
94 0.395324 4 S s 66 0.349809 3 H s
65 0.327901 3 H s 99 0.307939 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.336188D+00
MO Center= 2.2D-01, -5.6D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.512157 4 S s 102 0.895410 4 S d 2
107 -0.860131 4 S d 2 17 -0.852914 1 Cl py
14 0.822097 1 Cl py 109 -0.791306 5 H s
45 -0.774455 2 C s 89 0.690063 4 S py
20 0.514440 1 Cl py 48 0.495366 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.352274D+00
MO Center= 2.8D-01, -5.8D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.863158 4 S d 1 18 -0.833810 1 Cl pz
15 0.799903 1 Cl pz 106 -0.767297 4 S d 1
78 -0.573414 4 S s 21 0.525032 1 Cl pz
45 0.402208 2 C s 100 -0.354141 4 S d 0
9 -0.319269 1 Cl pz 25 -0.319139 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.411384D+00
MO Center= -1.0D+00, -7.9D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.737716 1 Cl py 14 1.582800 1 Cl py
20 1.003121 1 Cl py 78 -0.796347 4 S s
18 0.687249 1 Cl pz 15 -0.629000 1 Cl pz
8 -0.618743 1 Cl py 45 0.605165 2 C s
24 -0.517584 1 Cl py 94 -0.435152 4 S s
Vector 82 Occ=0.000000D+00 E= 2.425455D+00
MO Center= -2.3D-01, -2.9D-01, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.095895 1 Cl pz 15 0.997859 1 Cl pz
94 -0.900798 4 S s 104 -0.749457 4 S d -1
49 0.702580 2 C s 21 0.680473 1 Cl pz
109 -0.656651 5 H s 99 0.642492 4 S d -1
16 -0.636635 1 Cl px 45 0.580251 2 C s
Vector 83 Occ=0.000000D+00 E= 2.432310D+00
MO Center= -4.1D-01, -2.6D-01, -8.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.077283 1 Cl pz 16 1.014319 1 Cl px
109 -1.003599 5 H s 15 -0.969854 1 Cl pz
104 -0.909847 4 S d -1 13 -0.860704 1 Cl px
99 0.685378 4 S d -1 21 -0.637981 1 Cl pz
19 -0.454305 1 Cl px 9 0.376732 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.491433D+00
MO Center= -1.3D+00, 6.9D-02, 6.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.269724 1 Cl px 13 -1.028051 1 Cl px
46 0.923048 2 C px 28 -0.794707 1 Cl d 0
64 -0.708798 3 H s 6 0.516087 1 Cl s
19 -0.517270 1 Cl px 50 -0.513296 2 C px
33 0.484819 1 Cl d 0 45 0.460347 2 C s
Vector 85 Occ=0.000000D+00 E= 2.496109D+00
MO Center= -1.4D+00, 1.2D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.100515 2 C s 27 -0.974727 1 Cl d -1
94 -0.892263 4 S s 22 -0.753942 1 Cl s
65 -0.684017 3 H s 32 0.638244 1 Cl d -1
51 0.428630 2 C py 29 0.375394 1 Cl d 1
64 0.324334 3 H s 16 0.309359 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.512375D+00
MO Center= -4.7D-01, -2.3D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.036481 2 C px 90 -1.024750 4 S pz
94 1.019913 4 S s 16 0.959961 1 Cl px
105 -0.952148 4 S d 0 45 0.934802 2 C s
13 -0.748563 1 Cl px 22 -0.745661 1 Cl s
18 -0.697776 1 Cl pz 100 0.684790 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.589533D+00
MO Center= -2.5D-01, -2.2D-01, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.876000 5 H s 90 1.749892 4 S pz
94 1.157939 4 S s 45 -1.062745 2 C s
105 0.932457 4 S d 0 89 -0.873713 4 S py
48 0.830240 2 C pz 64 -0.789201 3 H s
107 0.713188 4 S d 2 22 -0.708370 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.605264D+00
MO Center= -1.4D+00, 1.1D-01, 7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.487613 2 C s 94 -0.867738 4 S s
26 0.786460 1 Cl d -2 47 0.766898 2 C py
30 0.722370 1 Cl d 2 31 -0.632869 1 Cl d -2
35 -0.592800 1 Cl d 2 22 -0.405924 1 Cl s
65 -0.391566 3 H s 45 0.352482 2 C s
Vector 89 Occ=0.000000D+00 E= 2.623028D+00
MO Center= -1.2D+00, 3.7D-02, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.358416 2 C s 48 1.239805 2 C pz
78 1.046446 4 S s 29 -0.930768 1 Cl d 1
90 0.805827 4 S pz 34 0.779555 1 Cl d 1
66 0.738440 3 H s 22 0.603286 1 Cl s
45 -0.588685 2 C s 64 -0.578413 3 H s
Vector 90 Occ=0.000000D+00 E= 2.709696D+00
MO Center= -7.1D-01, -8.0D-02, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.632667 2 C s 45 1.577260 2 C s
46 -1.194231 2 C px 6 -1.151024 1 Cl s
90 -0.869638 4 S pz 22 -0.860975 1 Cl s
109 -0.859696 5 H s 19 -0.797237 1 Cl px
64 0.753561 3 H s 65 -0.599749 3 H s
Vector 91 Occ=0.000000D+00 E= 2.749733D+00
MO Center= 7.3D-01, 1.2D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.760432 5 H s 78 -2.414575 4 S s
45 2.178232 2 C s 94 1.470233 4 S s
108 -1.416539 5 H s 110 -1.245511 5 H s
48 -0.989256 2 C pz 64 -0.971161 3 H s
89 -0.946699 4 S py 96 0.725867 4 S py
Vector 92 Occ=0.000000D+00 E= 2.851386D+00
MO Center= 5.7D-01, 9.1D-02, 6.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.992148 3 H s 45 -3.271208 2 C s
49 2.563684 2 C s 47 -1.622435 2 C py
63 -1.412854 3 H s 109 1.298688 5 H s
51 1.110400 2 C py 66 -1.095120 3 H s
71 -0.940099 3 H py 90 0.848997 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.062453D+00
MO Center= 2.1D-01, -4.5D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.058050 2 C s 49 -2.577477 2 C s
64 -2.366077 3 H s 78 -2.250448 4 S s
90 -1.953679 4 S pz 94 1.830473 4 S s
43 1.466769 2 C py 6 -1.106634 1 Cl s
44 -1.068743 2 C pz 16 -0.842542 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.257059D+00
MO Center= -5.0D-02, -3.4D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.501564 1 Cl s 42 1.489414 2 C px
16 1.348255 1 Cl px 64 -1.115553 3 H s
38 -0.947207 2 C px 46 0.927582 2 C px
13 -0.832924 1 Cl px 78 -0.790105 4 S s
90 -0.760407 4 S pz 62 -0.592550 2 C d 2
Vector 95 Occ=0.000000D+00 E= 3.312609D+00
MO Center= 3.3D-01, -3.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.438259 3 H s 45 -1.117143 2 C s
44 -0.850211 2 C pz 49 0.825089 2 C s
43 -0.775370 2 C py 59 -0.668074 2 C d -1
58 -0.655439 2 C d -2 61 0.574500 2 C d 1
47 -0.553017 2 C py 54 0.519817 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.436169D+00
MO Center= 3.0D-01, -3.9D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.146362 3 H s 43 -1.659887 2 C py
44 -1.642273 2 C pz 45 -1.246438 2 C s
71 -1.216446 3 H py 42 -1.190991 2 C px
65 1.004254 3 H s 90 -0.874638 4 S pz
40 0.815774 2 C pz 39 0.769397 2 C py
Vector 97 Occ=0.000000D+00 E= 3.496829D+00
MO Center= 2.7D-01, -4.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.507612 2 C s 64 2.010516 3 H s
58 -0.863215 2 C d -2 45 -0.786301 2 C s
48 -0.754518 2 C pz 66 -0.693592 3 H s
22 -0.686221 1 Cl s 43 -0.677905 2 C py
94 -0.675954 4 S s 47 -0.661352 2 C py
Vector 98 Occ=0.000000D+00 E= 3.534658D+00
MO Center= 1.4D-01, -4.6D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.115396 3 H s 49 1.007420 2 C s
57 -0.868569 2 C d 2 90 -0.767960 4 S pz
62 0.698877 2 C d 2 44 -0.683319 2 C pz
16 0.603103 1 Cl px 43 -0.569668 2 C py
48 -0.554036 2 C pz 6 0.524724 1 Cl s
Vector 99 Occ=0.000000D+00 E= 3.573936D+00
MO Center= 2.3D-01, -5.2D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.232839 3 H s 56 0.959219 2 C d 1
45 -0.705805 2 C s 61 -0.642319 2 C d 1
59 -0.593357 2 C d -1 46 -0.578089 2 C px
54 0.559461 2 C d -1 48 -0.518286 2 C pz
43 -0.487346 2 C py 49 -0.415526 2 C s
Vector 100 Occ=0.000000D+00 E= 3.707509D+00
MO Center= 2.8D-01, -5.0D-01, 7.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.635271 4 S s 48 1.289656 2 C pz
6 -1.247336 1 Cl s 60 -1.178873 2 C d 0
46 -1.116791 2 C px 55 0.963517 2 C d 0
94 -0.892048 4 S s 47 0.756467 2 C py
16 -0.685751 1 Cl px 64 -0.682072 3 H s
Vector 101 Occ=0.000000D+00 E= 3.863801D+00
MO Center= 9.3D-01, 4.8D-01, -1.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.175235 5 H px 115 -0.762133 5 H px
114 0.406069 5 H pz 22 -0.349167 1 Cl s
117 -0.264650 5 H pz 91 0.259914 4 S px
49 0.186187 2 C s 45 -0.168713 2 C s
46 -0.168701 2 C px 50 -0.163911 2 C px
Vector 102 Occ=0.000000D+00 E= 3.916200D+00
MO Center= 9.0D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.121864 2 C s 114 0.833549 5 H pz
113 0.792815 5 H py 22 -0.786892 1 Cl s
116 -0.643945 5 H py 78 -0.533443 4 S s
117 -0.488835 5 H pz 65 -0.482342 3 H s
51 0.413954 2 C py 94 0.378845 4 S s
Vector 103 Occ=0.000000D+00 E= 4.031101D+00
MO Center= 8.8D-01, 4.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.715853 4 S s 116 1.013498 5 H py
113 -0.974154 5 H py 110 -0.908624 5 H s
117 -0.626369 5 H pz 114 0.621361 5 H pz
48 0.607831 2 C pz 89 0.583406 4 S py
45 -0.545740 2 C s 69 0.478205 3 H pz
Vector 104 Occ=0.000000D+00 E= 4.103737D+00
MO Center= 7.1D-01, 1.6D-01, 1.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.484044 2 C s 67 -0.944746 3 H px
70 0.926467 3 H px 94 -0.831246 4 S s
68 0.663955 3 H py 47 0.597944 2 C py
46 -0.453035 2 C px 65 -0.455193 3 H s
71 -0.442960 3 H py 62 -0.423680 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.146005D+00
MO Center= 7.5D-01, 2.2D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.715654 2 C s 22 -1.367975 1 Cl s
72 0.969302 3 H pz 69 -0.931283 3 H pz
65 -0.715525 3 H s 110 -0.658936 5 H s
114 0.540372 5 H pz 94 -0.534830 4 S s
117 -0.526524 5 H pz 51 0.491512 2 C py
Vector 106 Occ=0.000000D+00 E= 4.840497D+00
MO Center= 6.1D-01, 1.4D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.426411 2 C s 65 -1.602526 3 H s
45 1.081822 2 C s 94 -1.030580 4 S s
68 -0.936611 3 H py 22 -0.796363 1 Cl s
67 -0.620979 3 H px 69 -0.570751 3 H pz
71 0.543962 3 H py 47 0.536573 2 C py
Vector 107 Occ=0.000000D+00 E= 7.939606D+00
MO Center= 7.7D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.001566 4 S s 75 -2.549962 4 S s
77 -1.843761 4 S s 78 0.815550 4 S s
49 -0.757131 2 C s 111 0.480763 5 H s
74 0.453137 4 S s 94 -0.421247 4 S s
64 0.334538 3 H s 96 -0.335268 4 S py
Vector 108 Occ=0.000000D+00 E= 9.782230D+00
MO Center= -1.6D+00, 1.8D-01, 8.4D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180192 1 Cl s 3 -2.671552 1 Cl s
5 -2.046092 1 Cl s 6 1.717856 1 Cl s
22 -1.405009 1 Cl s 94 0.832398 4 S s
45 -0.672238 2 C s 50 -0.585915 2 C px
23 -0.581026 1 Cl px 2 0.480570 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728290D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.297901 4 S px 79 -1.139656 4 S px
85 -0.907451 4 S px 88 0.586249 4 S px
84 0.468219 4 S pz 81 -0.411116 4 S pz
87 -0.327871 4 S pz 91 -0.328278 4 S px
49 0.243338 2 C s 90 0.212523 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734234D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385923 4 S py 80 -1.211133 4 S py
86 -1.007136 4 S py 89 0.809290 4 S py
78 0.370601 4 S s 92 -0.309292 4 S py
45 -0.285805 2 C s 109 -0.256927 5 H s
96 0.172796 4 S py 49 -0.154689 2 C s
Vector 111 Occ=0.000000D+00 E= 1.753828D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.327622 4 S pz 90 1.186871 4 S pz
81 -1.142609 4 S pz 87 -1.074502 4 S pz
45 -1.031086 2 C s 94 -0.817835 4 S s
78 0.752302 4 S s 49 0.548045 2 C s
48 0.541122 2 C pz 82 -0.477407 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356887D+01
MO Center= 2.5D-01, -5.4D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205327 2 C s 36 2.030544 2 C s
41 0.666921 2 C s 49 0.638384 2 C s
64 -0.604527 3 H s 94 -0.436658 4 S s
48 0.230611 2 C pz 43 0.224390 2 C py
46 0.220654 2 C px 71 0.216161 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586102D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.064195 1 Cl py 8 3.034825 1 Cl py
14 -2.157079 1 Cl py 12 -1.335028 1 Cl pz
9 -1.322203 1 Cl pz 17 1.128246 1 Cl py
15 0.939531 1 Cl pz 10 0.825667 1 Cl px
7 0.817723 1 Cl px 13 -0.581304 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592431D+01
MO Center= -1.6D+00, 1.7D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.146974 1 Cl pz 9 3.118598 1 Cl pz
15 -2.225527 1 Cl pz 18 1.181957 1 Cl pz
11 1.153031 1 Cl py 8 1.142616 1 Cl py
14 -0.815255 1 Cl py 10 0.810260 1 Cl px
7 0.803053 1 Cl px 13 -0.574203 1 Cl px
Vector 115 Occ=0.000000D+00 E= 2.667668D+01
MO Center= -1.5D+00, 1.7D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.307554 1 Cl px 10 3.313977 1 Cl px
13 -2.490453 1 Cl px 16 1.593987 1 Cl px
8 -1.088746 1 Cl py 11 -1.090814 1 Cl py
14 0.820234 1 Cl py 6 0.777547 1 Cl s
45 -0.614395 2 C s 46 0.543705 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884464D+02
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880464 4 S s 73 -1.538450 4 S s
75 -1.363632 4 S s 76 0.906660 4 S s
77 -0.400244 4 S s 78 0.192291 4 S s
49 -0.175073 2 C s 111 0.105246 5 H s
94 -0.101833 4 S s 22 0.080902 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150793D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918312 1 Cl s 1 -1.542226 1 Cl s
3 -1.454765 1 Cl s 4 0.992408 1 Cl s
5 -0.462619 1 Cl s 6 0.381038 1 Cl s
22 -0.321080 1 Cl s 94 0.189567 4 S s
45 -0.145424 2 C s 50 -0.135065 2 C px
center of mass
--------------
x = -0.58387789 y = -0.56585640 z = 0.18557843
moments of inertia (a.u.)
------------------
277.874243808152 132.362033949839 229.463088053584
132.362033949839 570.470346716824 -89.337406155614
229.463088053584 -89.337406155614 411.251118363038
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.553779 10.566057 10.566057 -20.578336
1 0 1 0 1.088237 11.735214 11.735214 -22.382192
1 0 0 1 -0.433558 -3.399088 -3.399088 6.364618
2 2 0 0 -33.997576 -111.109014 -111.109014 188.220453
2 1 1 0 2.208846 26.703151 26.703151 -51.197456
2 1 0 1 2.973861 60.398570 60.398570 -117.823279
2 0 2 0 -31.390266 -37.262201 -37.262201 43.134137
2 0 1 1 0.627505 -19.415909 -19.415909 39.459323
2 0 0 2 -32.724610 -74.640120 -74.640120 116.555629
Line search:
step= 1.00 grad=-1.0D-06 hess= 5.2D-07 energy= -897.315667 mode=accept
new step= 1.00 predicted energy= -897.315667
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.55781870 0.17588759 0.83430478
2 C 6.0000 0.24683751 -0.54854694 0.72579827
3 H 1.0000 0.79063034 0.27743430 1.20595327
4 S 16.0000 0.77471425 -0.76836917 -0.92417895
5 H 1.0000 0.92624733 0.47351836 -1.58904982
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 123.8858102599
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-20.5783357611 -22.3821915426 6.3646183123
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 431.7
Time prior to 1st pass: 431.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3156666976 -1.02D+03 7.62D-06 1.57D-08 432.4
d= 0,ls=0.0,diis 2 -897.3156666805 1.71D-08 5.87D-06 1.26D-07 433.2
Total DFT energy = -897.315666680546
One electron energy = -1493.210412609882
Coulomb energy = 531.802403932640
Exchange-Corr. energy = -59.793468263223
Nuclear repulsion energy = 123.885810259919
Numeric. integr. density = 42.000003642325
Total iterative time = 1.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004769D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785592D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.725577D+00
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563347 2 C s 37 0.462716 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968706D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610458 1 Cl s 3 0.496129 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062176 1 Cl s 6 -0.028558 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.488915D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593013 4 S s 75 0.515685 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057343 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793801D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.137870 1 Cl px 8 -0.465422 1 Cl py
10 0.306965 1 Cl px 11 -0.125556 1 Cl py
9 -0.077248 1 Cl pz 13 0.050489 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785415D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.196017 1 Cl pz 12 0.322572 1 Cl pz
8 0.236144 1 Cl py 7 0.177784 1 Cl px
11 0.063689 1 Cl py 15 0.052699 1 Cl pz
10 0.047949 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.785158D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.115975 1 Cl py 7 0.437091 1 Cl px
11 0.300981 1 Cl py 9 -0.285316 1 Cl pz
10 0.117886 1 Cl px 12 -0.076951 1 Cl pz
14 0.049155 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512218D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.536525 4 S pz 83 -0.428173 4 S py
81 0.286737 4 S pz 80 -0.228756 4 S py
82 -0.167705 4 S px 79 -0.089630 4 S px
87 0.047709 4 S pz 86 -0.037464 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506241D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.557382 4 S py 84 0.377146 4 S pz
80 0.297935 4 S py 82 -0.215657 4 S px
81 0.201664 4 S pz 79 -0.115292 4 S px
86 0.048335 4 S py 87 0.033272 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501315D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651935 4 S px 79 0.348566 4 S px
84 0.262999 4 S pz 81 0.140625 4 S pz
83 0.074238 4 S py 85 0.055840 4 S px
80 0.039697 4 S py
Vector 12 Occ=2.000000D+00 E=-5.528615D-01
MO Center= -7.8D-01, -7.2D-02, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.480788 1 Cl s 6 0.456702 1 Cl s
4 -0.320598 1 Cl s 77 0.233936 4 S s
41 0.216822 2 C s 3 -0.174077 1 Cl s
78 0.144224 4 S s 76 -0.132926 4 S s
2 0.085807 1 Cl s 37 -0.081494 2 C s
Vector 13 Occ=2.000000D+00 E=-4.902439D-01
MO Center= 6.2D-02, -3.5D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.500148 4 S s 5 -0.346520 1 Cl s
6 -0.326547 1 Cl s 78 0.304157 4 S s
76 -0.278738 4 S s 4 0.226608 1 Cl s
75 -0.165393 4 S s 41 0.144216 2 C s
3 0.123075 1 Cl s 45 0.081827 2 C s
Vector 14 Occ=2.000000D+00 E=-3.363386D-01
MO Center= 3.2D-01, -2.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.354555 2 C s 77 -0.296019 4 S s
45 0.246617 2 C s 78 -0.225154 4 S s
6 -0.189546 1 Cl s 5 -0.180333 1 Cl s
76 0.160550 4 S s 90 0.158113 4 S pz
64 0.147681 3 H s 37 -0.128885 2 C s
Vector 15 Occ=2.000000D+00 E=-2.103639D-01
MO Center= 5.4D-01, -3.0D-01, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.242895 4 S pz 89 -0.217082 4 S py
109 -0.177276 5 H s 44 -0.152474 2 C pz
43 -0.136147 2 C py 64 -0.130041 3 H s
87 0.129685 4 S pz 108 -0.116668 5 H s
86 -0.115752 4 S py 110 -0.107067 5 H s
Vector 16 Occ=2.000000D+00 E=-1.623840D-01
MO Center= -6.1D-01, -9.5D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.321184 1 Cl px 42 -0.225612 2 C px
7 -0.205689 1 Cl px 17 -0.196745 1 Cl py
19 0.166267 1 Cl px 13 0.150261 1 Cl px
46 -0.150844 2 C px 38 -0.144157 2 C px
88 -0.131357 4 S px 8 0.124441 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.189317D-01
MO Center= 1.4D-01, -5.4D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.305047 4 S py 78 -0.245248 4 S s
18 -0.243424 1 Cl pz 90 0.177003 4 S pz
77 -0.164466 4 S s 86 0.161410 4 S py
9 0.151455 1 Cl pz 44 -0.152193 2 C pz
21 -0.143362 1 Cl pz 92 0.130236 4 S py
Vector 18 Occ=2.000000D+00 E=-8.475385D-02
MO Center= -1.1D+00, -2.3D-02, 5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.417106 1 Cl py 20 0.272477 1 Cl py
8 -0.258342 1 Cl py 16 0.223995 1 Cl px
14 0.190804 1 Cl py 89 -0.151421 4 S py
19 0.149060 1 Cl px 78 0.148281 4 S s
7 -0.141534 1 Cl px 18 -0.136828 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.441667D-02
MO Center= -1.0D+00, -1.5D-02, 5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.443274 1 Cl pz 21 0.308585 1 Cl pz
9 -0.275275 1 Cl pz 15 0.205684 1 Cl pz
17 0.165653 1 Cl py 90 0.165410 4 S pz
89 0.139912 4 S py 16 0.136845 1 Cl px
20 0.115102 1 Cl py 64 -0.107214 3 H s
Vector 20 Occ=2.000000D+00 E=-3.045770D-02
MO Center= 4.5D-01, -5.8D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497660 4 S px 91 0.310339 4 S px
85 0.239402 4 S px 16 0.181532 1 Cl px
90 0.179333 4 S pz 49 -0.173196 2 C s
82 -0.167160 4 S px 18 -0.131830 1 Cl pz
19 0.122341 1 Cl px 93 0.117987 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.331275D-02
MO Center= 9.3D-02, -5.2D-01, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360330 2 C s 47 -0.285781 2 C py
43 -0.263577 2 C py 51 -0.250199 2 C py
110 0.245054 5 H s 111 0.238658 5 H s
49 -0.221868 2 C s 22 0.214647 1 Cl s
17 0.213528 1 Cl py 78 -0.209859 4 S s
Vector 22 Occ=0.000000D+00 E= 1.098564D-01
MO Center= 1.3D+00, 8.8D-01, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.566259 5 H s 94 2.392232 4 S s
66 -1.138629 3 H s 96 0.935683 4 S py
49 0.779662 2 C s 22 -0.448015 1 Cl s
52 0.360852 2 C pz 51 0.215547 2 C py
45 0.208378 2 C s 93 -0.196422 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.274006D-01
MO Center= 1.0D+00, 1.2D-01, 6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.379010 2 C s 94 -3.420765 4 S s
66 -2.923669 3 H s 111 1.444606 5 H s
22 -1.253903 1 Cl s 51 1.152072 2 C py
96 -0.891498 4 S py 97 -0.867391 4 S pz
23 -0.593634 1 Cl px 52 -0.544885 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.400784D-01
MO Center= -1.2D+00, 5.7D-01, 9.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.068173 3 H s 22 -1.809675 1 Cl s
50 -1.608636 2 C px 94 1.602215 4 S s
23 -1.279815 1 Cl px 111 -0.993261 5 H s
24 0.660271 1 Cl py 49 -0.435827 2 C s
96 0.354293 4 S py 95 0.335222 4 S px
Vector 25 Occ=0.000000D+00 E= 1.569012D-01
MO Center= 1.3D+00, -5.2D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.162901 2 C s 66 2.029326 3 H s
22 2.009512 1 Cl s 97 -1.755904 4 S pz
111 -1.715417 5 H s 95 1.192217 4 S px
51 -1.103080 2 C py 23 0.974387 1 Cl px
50 0.644079 2 C px 92 0.632416 4 S py
Vector 26 Occ=0.000000D+00 E= 1.676745D-01
MO Center= -4.8D-01, -1.0D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.550943 4 S s 95 -1.372319 4 S px
52 1.322135 2 C pz 66 -1.103187 3 H s
96 -1.106750 4 S py 49 -0.869975 2 C s
92 0.732928 4 S py 23 -0.691837 1 Cl px
51 0.581836 2 C py 111 0.463209 5 H s
Vector 27 Occ=0.000000D+00 E= 1.798903D-01
MO Center= 1.2D+00, -1.1D+00, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.197193 4 S s 97 3.781375 4 S pz
49 -2.943228 2 C s 66 -2.873064 3 H s
111 2.073495 5 H s 52 1.985817 2 C pz
96 -1.250188 4 S py 51 1.206544 2 C py
50 -0.863497 2 C px 22 -0.631795 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.977224D-01
MO Center= 4.4D-01, -5.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.519009 4 S s 49 4.378208 2 C s
52 -2.064822 2 C pz 22 -1.910058 1 Cl s
96 -1.822645 4 S py 66 1.338003 3 H s
110 1.014010 5 H s 51 0.951350 2 C py
97 -0.800248 4 S pz 50 -0.641074 2 C px
Vector 29 Occ=0.000000D+00 E= 2.095113D-01
MO Center= -8.7D-01, 1.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.201877 2 C s 111 -2.048851 5 H s
22 -1.563513 1 Cl s 94 1.230232 4 S s
23 -1.210624 1 Cl px 50 -1.062508 2 C px
95 1.059725 4 S px 25 1.045351 1 Cl pz
96 0.928089 4 S py 78 -0.773580 4 S s
Vector 30 Occ=0.000000D+00 E= 2.119315D-01
MO Center= -1.3D+00, 2.9D-02, 6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.663434 2 C s 24 1.299335 1 Cl py
95 0.989578 4 S px 94 -0.961280 4 S s
111 -0.899429 5 H s 25 -0.844261 1 Cl pz
97 -0.795755 4 S pz 23 -0.715441 1 Cl px
22 -0.692322 1 Cl s 20 -0.644711 1 Cl py
Vector 31 Occ=0.000000D+00 E= 2.166348D-01
MO Center= -7.9D-01, 6.0D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.505247 5 H s 94 -1.410141 4 S s
66 -1.177744 3 H s 96 -1.176583 4 S py
24 1.133283 1 Cl py 23 0.873554 1 Cl px
97 0.846732 4 S pz 25 0.755772 1 Cl pz
78 0.619385 4 S s 92 0.529858 4 S py
Vector 32 Occ=0.000000D+00 E= 2.271329D-01
MO Center= 4.3D-01, -2.5D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.210112 2 C s 94 -8.543135 4 S s
22 -3.886515 1 Cl s 111 3.273776 5 H s
96 -2.642824 4 S py 52 -2.492298 2 C pz
51 2.336523 2 C py 23 -1.445393 1 Cl px
50 -1.404136 2 C px 95 1.083510 4 S px
Vector 33 Occ=0.000000D+00 E= 2.351893D-01
MO Center= 5.3D-01, -5.8D-01, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.207242 4 S s 52 3.211978 2 C pz
111 -2.248674 5 H s 66 -2.050498 3 H s
50 -1.845605 2 C px 93 1.525398 4 S pz
51 1.500855 2 C py 22 -1.426507 1 Cl s
49 -1.412080 2 C s 96 1.131754 4 S py
Vector 34 Occ=0.000000D+00 E= 2.492054D-01
MO Center= 1.4D-01, -5.7D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.317516 2 C s 94 -8.576512 4 S s
111 2.476678 5 H s 96 -2.389420 4 S py
66 -2.175311 3 H s 51 2.033988 2 C py
50 2.002723 2 C px 97 -1.859238 4 S pz
23 -1.252454 1 Cl px 110 1.178816 5 H s
Vector 35 Occ=0.000000D+00 E= 2.523090D-01
MO Center= -4.7D-01, -5.3D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.808739 2 C s 94 -4.830220 4 S s
22 -2.754396 1 Cl s 50 -2.663173 2 C px
66 2.097463 3 H s 95 1.724453 4 S px
25 -1.666892 1 Cl pz 97 -1.066489 4 S pz
110 0.989809 5 H s 23 -0.932945 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.785285D-01
MO Center= 4.0D-01, -8.3D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.276091 4 S s 66 -5.081612 3 H s
97 4.675424 4 S pz 51 4.422732 2 C py
52 4.387046 2 C pz 49 -2.784673 2 C s
111 2.664214 5 H s 96 -1.938047 4 S py
93 -1.421875 4 S pz 95 -1.147167 4 S px
Vector 37 Occ=0.000000D+00 E= 2.835063D-01
MO Center= 9.8D-01, -1.5D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.175386 2 C s 94 -8.596175 4 S s
66 -4.253523 3 H s 22 -3.088164 1 Cl s
52 -2.393978 2 C pz 97 -1.864987 4 S pz
51 1.556187 2 C py 93 -1.363640 4 S pz
45 -0.966293 2 C s 23 -0.917700 1 Cl px
Vector 38 Occ=0.000000D+00 E= 3.149806D-01
MO Center= -7.5D-01, -2.6D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.092103 1 Cl s 94 -8.811773 4 S s
50 5.215187 2 C px 49 -4.941598 2 C s
23 3.934024 1 Cl px 52 -2.682187 2 C pz
97 -2.358566 4 S pz 51 -2.342438 2 C py
24 -1.863913 1 Cl py 66 1.320676 3 H s
Vector 39 Occ=0.000000D+00 E= 3.393878D-01
MO Center= 6.4D-01, 1.0D-02, 4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.246405 2 C s 94 -8.631018 4 S s
65 -4.962141 3 H s 22 -4.660755 1 Cl s
52 -2.689905 2 C pz 51 2.650798 2 C py
97 -2.348009 4 S pz 45 1.632469 2 C s
47 1.377063 2 C py 23 -1.280307 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.525010D-01
MO Center= 7.2D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.095838 2 C s 92 2.187547 4 S py
22 -2.024985 1 Cl s 93 1.977011 4 S pz
96 -1.511507 4 S py 65 -1.328440 3 H s
97 -1.192293 4 S pz 51 1.163943 2 C py
78 0.823492 4 S s 45 -0.778786 2 C s
Vector 41 Occ=0.000000D+00 E= 4.585967D-01
MO Center= 6.8D-01, -1.0D+00, -8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.369337 4 S s 96 2.518459 4 S py
92 -2.148794 4 S py 49 -1.938081 2 C s
93 1.911783 4 S pz 111 -1.496335 5 H s
52 1.374657 2 C pz 97 -0.791239 4 S pz
110 -0.573299 5 H s 89 0.535678 4 S py
Vector 42 Occ=0.000000D+00 E= 4.662581D-01
MO Center= 8.1D-01, -7.8D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.633315 4 S px 95 -1.839558 4 S px
94 -1.389684 4 S s 88 -0.920164 4 S px
66 0.847853 3 H s 97 -0.772387 4 S pz
50 0.688789 2 C px 22 0.655473 1 Cl s
65 -0.557472 3 H s 93 0.550395 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.991168D-01
MO Center= -3.9D-02, -2.3D-01, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.825448 5 H s 19 1.010573 1 Cl px
66 0.980153 3 H s 23 -0.859121 1 Cl px
92 -0.824911 4 S py 94 -0.688950 4 S s
22 -0.645039 1 Cl s 91 -0.604379 4 S px
50 -0.572849 2 C px 6 0.528158 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.044252D-01
MO Center= 6.0D-01, -3.5D-01, -6.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.671059 1 Cl s 110 2.102166 5 H s
94 -1.942476 4 S s 49 -1.595557 2 C s
50 1.410048 2 C px 92 -0.749453 4 S py
97 -0.692275 4 S pz 23 0.601058 1 Cl px
93 0.565808 4 S pz 109 -0.456219 5 H s
Vector 45 Occ=0.000000D+00 E= 5.265808D-01
MO Center= 9.9D-02, -2.8D-03, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.767508 2 C s 22 -3.994828 1 Cl s
94 -3.588661 4 S s 65 -2.756497 3 H s
110 -2.405523 5 H s 51 2.298303 2 C py
66 -2.307932 3 H s 93 -1.871815 4 S pz
23 -1.762392 1 Cl px 111 1.571900 5 H s
Vector 46 Occ=0.000000D+00 E= 5.427103D-01
MO Center= 1.6D-01, -5.2D-01, -4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.381234 2 C s 94 -2.025914 4 S s
110 1.574794 5 H s 22 -1.487474 1 Cl s
51 1.215914 2 C py 19 -1.050829 1 Cl px
92 -1.026200 4 S py 65 -0.930547 3 H s
93 0.845745 4 S pz 97 -0.794286 4 S pz
Vector 47 Occ=0.000000D+00 E= 5.651210D-01
MO Center= -7.1D-01, 1.8D-01, 4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.524000 2 C s 94 -3.040836 4 S s
22 -2.257569 1 Cl s 51 2.100696 2 C py
66 -1.819070 3 H s 65 -1.761959 3 H s
111 1.746634 5 H s 93 -1.678613 4 S pz
110 -1.356976 5 H s 96 -1.261104 4 S py
Vector 48 Occ=0.000000D+00 E= 5.718100D-01
MO Center= -1.1D+00, -1.6D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.198891 2 C s 19 1.757969 1 Cl px
45 -1.556146 2 C s 94 -1.315004 4 S s
23 -1.192414 1 Cl px 51 1.034591 2 C py
93 0.835248 4 S pz 110 0.830227 5 H s
65 -0.807821 3 H s 97 -0.768389 4 S pz
Vector 49 Occ=0.000000D+00 E= 5.921960D-01
MO Center= -1.1D+00, 3.0D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.264988 2 C s 94 -1.733827 4 S s
48 1.568989 2 C pz 52 -1.560119 2 C pz
21 -1.285134 1 Cl pz 25 1.236310 1 Cl pz
78 1.104039 4 S s 97 -1.029040 4 S pz
93 0.887448 4 S pz 19 -0.866758 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.126404D-01
MO Center= -1.3D+00, 2.4D-01, 8.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.002935 1 Cl py 49 1.559479 2 C s
24 -1.182139 1 Cl py 17 -0.885118 1 Cl py
22 -0.776432 1 Cl s 23 -0.588898 1 Cl px
46 -0.507383 2 C px 51 0.474504 2 C py
78 -0.414355 4 S s 110 0.402257 5 H s
Vector 51 Occ=0.000000D+00 E= 6.196500D-01
MO Center= -1.1D+00, 1.3D-01, 7.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.500881 4 S s 45 0.991324 2 C s
65 -0.976978 3 H s 21 -0.939178 1 Cl pz
52 0.871998 2 C pz 66 -0.832823 3 H s
49 -0.775938 2 C s 51 0.738206 2 C py
97 0.678910 4 S pz 20 0.643760 1 Cl py
Vector 52 Occ=0.000000D+00 E= 6.249560D-01
MO Center= -1.0D+00, -2.9D-02, 5.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.654763 5 H s 110 1.564937 5 H s
21 1.371714 1 Cl pz 93 1.246108 4 S pz
66 1.206776 3 H s 97 -1.063412 4 S pz
25 -0.897453 1 Cl pz 92 -0.812435 4 S py
96 0.710359 4 S py 46 -0.636984 2 C px
Vector 53 Occ=0.000000D+00 E= 6.504932D-01
MO Center= -5.9D-01, -1.7D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.738562 4 S s 22 -2.368753 1 Cl s
49 2.334532 2 C s 46 -1.309165 2 C px
19 -1.244995 1 Cl px 111 -1.180263 5 H s
65 -1.117268 3 H s 66 -0.951767 3 H s
51 0.897896 2 C py 93 0.831950 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.823150D-01
MO Center= 2.1D-01, -2.1D-01, 8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.427509 2 C s 65 -2.884472 3 H s
94 -2.811421 4 S s 45 1.993594 2 C s
51 1.845876 2 C py 66 -1.746347 3 H s
22 -1.614471 1 Cl s 48 -1.378360 2 C pz
93 -1.311638 4 S pz 78 -1.209113 4 S s
Vector 55 Occ=0.000000D+00 E= 7.184655D-01
MO Center= 4.4D-01, -1.5D-01, 6.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.547695 4 S s 49 4.245624 2 C s
65 -2.621082 3 H s 78 2.087245 4 S s
47 1.691965 2 C py 48 1.536193 2 C pz
66 1.463125 3 H s 52 -1.454777 2 C pz
45 1.390886 2 C s 97 -1.350583 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.356025D-01
MO Center= 6.2D-01, -9.5D-02, 6.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.455629 2 C s 65 -4.012394 3 H s
45 2.182739 2 C s 46 2.043550 2 C px
94 -1.637112 4 S s 47 1.376988 2 C py
22 -1.358840 1 Cl s 48 1.347210 2 C pz
52 -1.276733 2 C pz 78 -1.215515 4 S s
Vector 57 Occ=0.000000D+00 E= 7.761360D-01
MO Center= -5.3D-01, -1.8D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.646617 4 S s 48 1.493342 2 C pz
46 -1.441742 2 C px 22 -1.352438 1 Cl s
93 1.045577 4 S pz 19 -0.885042 1 Cl px
21 -0.852892 1 Cl pz 47 0.671110 2 C py
66 0.644011 3 H s 25 0.607041 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.218838D-01
MO Center= 3.8D-01, -1.1D+00, 5.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.848951 2 C s 22 -2.618508 1 Cl s
78 -2.138008 4 S s 94 -1.781653 4 S s
47 1.738869 2 C py 97 -1.654558 4 S pz
111 -1.307641 5 H s 92 -1.253889 4 S py
96 1.237501 4 S py 48 -0.992137 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.351976D-01
MO Center= -6.4D-01, -1.1D-01, 7.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.224331 1 Cl s 94 -2.000309 4 S s
50 1.866221 2 C px 45 -1.408647 2 C s
46 -1.108427 2 C px 78 1.036464 4 S s
6 -0.925047 1 Cl s 97 -0.929257 4 S pz
52 -0.726489 2 C pz 19 0.665584 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.659356D-01
MO Center= 3.9D-01, -3.6D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.703258 4 S s 94 -2.427527 4 S s
47 2.066693 2 C py 66 1.833540 3 H s
64 -1.618608 3 H s 48 1.530549 2 C pz
77 -1.250101 4 S s 51 -1.200283 2 C py
109 -0.941451 5 H s 45 0.889978 2 C s
Vector 61 Occ=0.000000D+00 E= 8.911767D-01
MO Center= 6.5D-01, 6.9D-02, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.343693 4 S s 65 -1.004163 3 H s
45 0.910603 2 C s 47 0.698431 2 C py
117 -0.654659 5 H pz 22 -0.606410 1 Cl s
93 0.566418 4 S pz 109 0.556335 5 H s
78 -0.541261 4 S s 92 -0.540898 4 S py
Vector 62 Occ=0.000000D+00 E= 9.231612D-01
MO Center= 5.1D-01, 1.4D-02, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.492160 4 S s 78 -1.514277 4 S s
45 1.406478 2 C s 46 1.064447 2 C px
22 -0.952962 1 Cl s 49 -0.839235 2 C s
115 0.821057 5 H px 50 -0.675119 2 C px
96 0.648395 4 S py 52 0.630473 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.623457D-01
MO Center= 6.9D-01, -6.5D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.821721 2 C s 78 -2.920567 4 S s
94 -1.808831 4 S s 77 1.499319 4 S s
52 -1.222303 2 C pz 110 0.821872 5 H s
111 -0.811636 5 H s 65 -0.782156 3 H s
92 -0.685394 4 S py 66 -0.669606 3 H s
Vector 64 Occ=0.000000D+00 E= 9.790543D-01
MO Center= 3.7D-01, -2.1D-02, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.765745 2 C s 45 -1.734718 2 C s
78 1.592045 4 S s 94 -1.558120 4 S s
64 0.976162 3 H s 46 -0.790847 2 C px
115 0.793144 5 H px 51 0.742287 2 C py
66 -0.731124 3 H s 77 -0.721914 4 S s
Vector 65 Occ=0.000000D+00 E= 1.057587D+00
MO Center= 5.2D-01, -3.7D-01, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.832470 2 C s 45 -4.339742 2 C s
94 -3.040286 4 S s 78 2.262448 4 S s
64 1.819046 3 H s 22 -1.759208 1 Cl s
51 1.286252 2 C py 66 -1.252465 3 H s
92 1.195063 4 S py 97 -1.108143 4 S pz
Vector 66 Occ=0.000000D+00 E= 1.072140D+00
MO Center= -5.3D-02, -3.3D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -3.936663 2 C s 22 3.851554 1 Cl s
94 -3.410747 4 S s 78 2.755856 4 S s
48 1.458509 2 C pz 97 -1.416055 4 S pz
50 1.389657 2 C px 23 1.150079 1 Cl px
6 -1.129315 1 Cl s 41 1.127853 2 C s
Vector 67 Occ=0.000000D+00 E= 1.196702D+00
MO Center= -5.7D-03, -2.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.366487 1 Cl s 22 -1.356834 1 Cl s
48 1.129528 2 C pz 5 -0.912114 1 Cl s
46 0.736070 2 C px 45 -0.721050 2 C s
50 -0.685405 2 C px 47 -0.678466 2 C py
78 0.658461 4 S s 59 0.618479 2 C d -1
Vector 68 Occ=0.000000D+00 E= 1.234658D+00
MO Center= -2.0D-01, -2.1D-01, 6.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.824910 2 C s 22 -2.544401 1 Cl s
64 2.159850 3 H s 45 -1.900486 2 C s
6 1.693141 1 Cl s 5 -1.549443 1 Cl s
23 -1.142522 1 Cl px 58 -0.979086 2 C d -2
46 -0.849423 2 C px 51 0.822517 2 C py
Vector 69 Occ=0.000000D+00 E= 1.292119D+00
MO Center= 3.5D-01, -2.2D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.379657 2 C s 45 2.073051 2 C s
22 -1.514190 1 Cl s 78 -1.348556 4 S s
47 1.115118 2 C py 65 -1.108382 3 H s
61 1.051924 2 C d 1 62 -0.930544 2 C d 2
48 -0.851684 2 C pz 72 0.849138 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.339752D+00
MO Center= 3.1D-01, -3.5D-02, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.772914 2 C s 78 -2.342498 4 S s
6 -1.678353 1 Cl s 65 -1.414056 3 H s
49 1.142859 2 C s 89 -1.126742 4 S py
72 1.118865 3 H pz 116 -1.040013 5 H py
48 -0.998571 2 C pz 110 0.956677 5 H s
Vector 71 Occ=0.000000D+00 E= 1.387898D+00
MO Center= 1.2D-01, -4.3D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.313876 2 C s 78 -3.443152 4 S s
48 -2.454522 2 C pz 90 -1.927671 4 S pz
6 -1.530116 1 Cl s 60 1.535544 2 C d 0
93 -1.301805 4 S pz 65 -0.976431 3 H s
66 -0.907921 3 H s 97 0.908138 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.426541D+00
MO Center= 6.5D-01, 1.4D-01, -9.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.885379 2 C s 110 -2.301142 5 H s
78 2.254961 4 S s 116 1.961005 5 H py
94 -1.627022 4 S s 109 -1.568098 5 H s
89 1.420125 4 S py 6 -1.339745 1 Cl s
45 1.286704 2 C s 104 -1.102983 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.467577D+00
MO Center= -1.4D-01, -3.0D-01, 7.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.589023 1 Cl s 46 3.007967 2 C px
48 -2.727369 2 C pz 78 -2.232786 4 S s
94 1.915613 4 S s 22 -1.729277 1 Cl s
47 -1.730963 2 C py 19 1.565898 1 Cl px
90 -1.533488 4 S pz 60 1.511382 2 C d 0
Vector 74 Occ=0.000000D+00 E= 1.617057D+00
MO Center= 6.5D-01, 6.1D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.445891 2 C s 64 -4.355480 3 H s
65 -3.742392 3 H s 45 3.273661 2 C s
47 2.320732 2 C py 94 -2.330706 4 S s
71 2.175713 3 H py 46 1.852264 2 C px
22 -1.831305 1 Cl s 48 1.821941 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837706D+00
MO Center= 7.6D-01, -7.6D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.028471 4 S px 85 -1.697041 4 S px
91 -1.231793 4 S px 49 0.666993 2 C s
90 0.664935 4 S pz 66 -0.636114 3 H s
95 0.632484 4 S px 87 -0.592916 4 S pz
46 -0.510128 2 C px 93 -0.510964 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.897852D+00
MO Center= 7.5D-01, -9.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.914887 4 S py 78 1.987895 4 S s
86 -1.854743 4 S py 92 -1.120217 4 S py
109 -1.115186 5 H s 45 -0.994668 2 C s
48 0.995210 2 C pz 94 -0.825798 4 S s
116 0.570206 5 H py 96 0.506741 4 S py
Vector 77 Occ=0.000000D+00 E= 2.052083D+00
MO Center= 7.4D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.388901 4 S pz 94 -2.636690 4 S s
45 -2.240171 2 C s 78 1.878562 4 S s
48 1.725294 2 C pz 87 -1.724818 4 S pz
49 1.458984 2 C s 88 -1.117677 4 S px
52 -1.099848 2 C pz 109 0.776849 5 H s
Vector 78 Occ=0.000000D+00 E= 2.305628D+00
MO Center= 5.0D-01, -6.4D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.979755 4 S d -2 103 -0.718939 4 S d -2
64 -0.627900 3 H s 49 -0.600987 2 C s
15 -0.420570 1 Cl pz 18 0.408106 1 Cl pz
94 0.395323 4 S s 66 0.349810 3 H s
65 0.327902 3 H s 99 0.307937 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.336187D+00
MO Center= 2.2D-01, -5.6D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.512131 4 S s 102 0.895396 4 S d 2
107 -0.860117 4 S d 2 17 -0.852963 1 Cl py
14 0.822140 1 Cl py 109 -0.791303 5 H s
45 -0.774432 2 C s 89 0.690061 4 S py
20 0.514466 1 Cl py 48 0.495358 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.352273D+00
MO Center= 2.8D-01, -5.8D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.863144 4 S d 1 18 -0.833845 1 Cl pz
15 0.799933 1 Cl pz 106 -0.767282 4 S d 1
78 -0.573404 4 S s 21 0.525053 1 Cl pz
45 0.402207 2 C s 100 -0.354136 4 S d 0
9 -0.319280 1 Cl pz 25 -0.319148 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.411380D+00
MO Center= -1.0D+00, -7.9D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.737687 1 Cl py 14 1.582770 1 Cl py
20 1.003101 1 Cl py 78 -0.796381 4 S s
18 0.687255 1 Cl pz 15 -0.629004 1 Cl pz
8 -0.618730 1 Cl py 45 0.605181 2 C s
24 -0.517574 1 Cl py 94 -0.435143 4 S s
Vector 82 Occ=0.000000D+00 E= 2.425454D+00
MO Center= -2.3D-01, -2.9D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.096204 1 Cl pz 15 0.998136 1 Cl pz
94 -0.900848 4 S s 104 -0.749175 4 S d -1
49 0.702659 2 C s 21 0.680656 1 Cl pz
109 -0.656335 5 H s 99 0.642280 4 S d -1
16 -0.636965 1 Cl px 45 0.580257 2 C s
Vector 83 Occ=0.000000D+00 E= 2.432307D+00
MO Center= -4.1D-01, -2.6D-01, -8.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.076919 1 Cl pz 16 1.014156 1 Cl px
109 -1.003791 5 H s 15 -0.969523 1 Cl pz
104 -0.910072 4 S d -1 13 -0.860557 1 Cl px
99 0.685573 4 S d -1 21 -0.637755 1 Cl pz
19 -0.454224 1 Cl px 9 0.376602 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.491428D+00
MO Center= -1.3D+00, 6.9D-02, 6.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.269679 1 Cl px 13 -1.028014 1 Cl px
46 0.923026 2 C px 28 -0.794723 1 Cl d 0
64 -0.708788 3 H s 6 0.516071 1 Cl s
19 -0.517249 1 Cl px 50 -0.513284 2 C px
33 0.484831 1 Cl d 0 45 0.460317 2 C s
Vector 85 Occ=0.000000D+00 E= 2.496103D+00
MO Center= -1.4D+00, 1.2D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.100503 2 C s 27 -0.974730 1 Cl d -1
94 -0.892237 4 S s 22 -0.753948 1 Cl s
65 -0.684027 3 H s 32 0.638247 1 Cl d -1
51 0.428641 2 C py 29 0.375389 1 Cl d 1
64 0.324346 3 H s 16 0.309351 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.512372D+00
MO Center= -4.7D-01, -2.3D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.036512 2 C px 90 -1.024708 4 S pz
94 1.019926 4 S s 16 0.959999 1 Cl px
105 -0.952138 4 S d 0 45 0.934771 2 C s
13 -0.748593 1 Cl px 22 -0.745657 1 Cl s
18 -0.697787 1 Cl pz 100 0.684792 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.589530D+00
MO Center= -2.5D-01, -2.2D-01, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.875983 5 H s 90 1.749881 4 S pz
94 1.157916 4 S s 45 -1.062727 2 C s
105 0.932460 4 S d 0 89 -0.873716 4 S py
48 0.830223 2 C pz 64 -0.789192 3 H s
107 0.713188 4 S d 2 22 -0.708379 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.605258D+00
MO Center= -1.4D+00, 1.1D-01, 7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.487631 2 C s 94 -0.867771 4 S s
26 0.786466 1 Cl d -2 47 0.766899 2 C py
30 0.722362 1 Cl d 2 31 -0.632874 1 Cl d -2
35 -0.592794 1 Cl d 2 22 -0.405909 1 Cl s
65 -0.391570 3 H s 45 0.352482 2 C s
Vector 89 Occ=0.000000D+00 E= 2.623022D+00
MO Center= -1.2D+00, 3.7D-02, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.358444 2 C s 48 1.239817 2 C pz
78 1.046449 4 S s 29 -0.930759 1 Cl d 1
90 0.805859 4 S pz 34 0.779549 1 Cl d 1
66 0.738447 3 H s 22 0.603269 1 Cl s
45 -0.588686 2 C s 64 -0.578437 3 H s
Vector 90 Occ=0.000000D+00 E= 2.709688D+00
MO Center= -7.1D-01, -8.0D-02, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.632674 2 C s 45 1.577351 2 C s
46 -1.194202 2 C px 6 -1.151013 1 Cl s
90 -0.869680 4 S pz 22 -0.861001 1 Cl s
109 -0.859628 5 H s 19 -0.797245 1 Cl px
64 0.753521 3 H s 65 -0.599750 3 H s
Vector 91 Occ=0.000000D+00 E= 2.749733D+00
MO Center= 7.3D-01, 1.2D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.760430 5 H s 78 -2.414551 4 S s
45 2.178230 2 C s 94 1.470248 4 S s
108 -1.416531 5 H s 110 -1.245494 5 H s
48 -0.989235 2 C pz 64 -0.971292 3 H s
89 -0.946700 4 S py 96 0.725887 4 S py
Vector 92 Occ=0.000000D+00 E= 2.851381D+00
MO Center= 5.7D-01, 9.1D-02, 6.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.992094 3 H s 45 -3.271105 2 C s
49 2.563651 2 C s 47 -1.622406 2 C py
63 -1.412837 3 H s 109 1.298779 5 H s
51 1.110392 2 C py 66 -1.095128 3 H s
71 -0.940089 3 H py 90 0.848976 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.062443D+00
MO Center= 2.1D-01, -4.5D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.058105 2 C s 49 -2.577494 2 C s
64 -2.366107 3 H s 78 -2.250485 4 S s
90 -1.953702 4 S pz 94 1.830495 4 S s
43 1.466766 2 C py 6 -1.106639 1 Cl s
44 -1.068741 2 C pz 16 -0.842544 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.257048D+00
MO Center= -5.0D-02, -3.4D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.501573 1 Cl s 42 1.489410 2 C px
16 1.348262 1 Cl px 64 -1.115545 3 H s
38 -0.947203 2 C px 46 0.927589 2 C px
13 -0.832929 1 Cl px 78 -0.790107 4 S s
90 -0.760405 4 S pz 62 -0.592553 2 C d 2
Vector 95 Occ=0.000000D+00 E= 3.312599D+00
MO Center= 3.3D-01, -3.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.438290 3 H s 45 -1.117171 2 C s
44 -0.850218 2 C pz 49 0.825098 2 C s
43 -0.775384 2 C py 59 -0.668079 2 C d -1
58 -0.655446 2 C d -2 61 0.574504 2 C d 1
47 -0.553022 2 C py 54 0.519817 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.436158D+00
MO Center= 3.0D-01, -3.9D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.146362 3 H s 43 -1.659889 2 C py
44 -1.642275 2 C pz 45 -1.246428 2 C s
71 -1.216449 3 H py 42 -1.190990 2 C px
65 1.004257 3 H s 90 -0.874647 4 S pz
40 0.815773 2 C pz 39 0.769396 2 C py
Vector 97 Occ=0.000000D+00 E= 3.496819D+00
MO Center= 2.7D-01, -4.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.507607 2 C s 64 2.010508 3 H s
58 -0.863214 2 C d -2 45 -0.786302 2 C s
48 -0.754512 2 C pz 66 -0.693592 3 H s
22 -0.686218 1 Cl s 43 -0.677892 2 C py
94 -0.675955 4 S s 47 -0.661355 2 C py
Vector 98 Occ=0.000000D+00 E= 3.534647D+00
MO Center= 1.4D-01, -4.6D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.115402 3 H s 49 1.007420 2 C s
57 -0.868571 2 C d 2 90 -0.767961 4 S pz
62 0.698880 2 C d 2 44 -0.683318 2 C pz
16 0.603107 1 Cl px 43 -0.569666 2 C py
48 -0.554040 2 C pz 6 0.524728 1 Cl s
Vector 99 Occ=0.000000D+00 E= 3.573924D+00
MO Center= 2.3D-01, -5.2D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.232850 3 H s 56 0.959220 2 C d 1
45 -0.705804 2 C s 61 -0.642320 2 C d 1
59 -0.593358 2 C d -1 46 -0.578094 2 C px
54 0.559459 2 C d -1 48 -0.518292 2 C pz
43 -0.487349 2 C py 49 -0.415517 2 C s
Vector 100 Occ=0.000000D+00 E= 3.707498D+00
MO Center= 2.8D-01, -5.0D-01, 7.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.635277 4 S s 48 1.289659 2 C pz
6 -1.247340 1 Cl s 60 -1.178875 2 C d 0
46 -1.116796 2 C px 55 0.963518 2 C d 0
94 -0.892053 4 S s 47 0.756466 2 C py
16 -0.685754 1 Cl px 64 -0.682070 3 H s
Vector 101 Occ=0.000000D+00 E= 3.863805D+00
MO Center= 9.3D-01, 4.8D-01, -1.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.175235 5 H px 115 -0.762133 5 H px
114 0.406069 5 H pz 22 -0.349167 1 Cl s
117 -0.264649 5 H pz 91 0.259914 4 S px
49 0.186189 2 C s 45 -0.168710 2 C s
46 -0.168700 2 C px 50 -0.163911 2 C px
Vector 102 Occ=0.000000D+00 E= 3.916203D+00
MO Center= 9.0D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.121839 2 C s 114 0.833552 5 H pz
113 0.792807 5 H py 22 -0.786878 1 Cl s
116 -0.643936 5 H py 78 -0.533410 4 S s
117 -0.488839 5 H pz 65 -0.482336 3 H s
51 0.413948 2 C py 94 0.378839 4 S s
Vector 103 Occ=0.000000D+00 E= 4.031102D+00
MO Center= 8.8D-01, 4.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.715847 4 S s 116 1.013494 5 H py
113 -0.974153 5 H py 110 -0.908603 5 H s
117 -0.626345 5 H pz 114 0.621332 5 H pz
48 0.607842 2 C pz 89 0.583406 4 S py
45 -0.545757 2 C s 69 0.478234 3 H pz
Vector 104 Occ=0.000000D+00 E= 4.103730D+00
MO Center= 7.1D-01, 1.6D-01, 1.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.483999 2 C s 67 -0.944757 3 H px
70 0.926475 3 H px 94 -0.831242 4 S s
68 0.663946 3 H py 47 0.597937 2 C py
46 -0.453047 2 C px 65 -0.455181 3 H s
71 -0.442955 3 H py 62 -0.423677 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.146001D+00
MO Center= 7.5D-01, 2.2D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.715705 2 C s 22 -1.367989 1 Cl s
72 0.969294 3 H pz 69 -0.931270 3 H pz
65 -0.715538 3 H s 110 -0.658966 5 H s
114 0.540403 5 H pz 94 -0.534862 4 S s
117 -0.526553 5 H pz 51 0.491517 2 C py
Vector 106 Occ=0.000000D+00 E= 4.840488D+00
MO Center= 6.1D-01, 1.4D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.426416 2 C s 65 -1.602530 3 H s
45 1.081824 2 C s 94 -1.030582 4 S s
68 -0.936611 3 H py 22 -0.796365 1 Cl s
67 -0.620979 3 H px 69 -0.570752 3 H pz
71 0.543963 3 H py 47 0.536573 2 C py
Vector 107 Occ=0.000000D+00 E= 7.939608D+00
MO Center= 7.7D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.001566 4 S s 75 -2.549962 4 S s
77 -1.843761 4 S s 78 0.815551 4 S s
49 -0.757130 2 C s 111 0.480763 5 H s
74 0.453137 4 S s 94 -0.421248 4 S s
64 0.334537 3 H s 96 -0.335268 4 S py
Vector 108 Occ=0.000000D+00 E= 9.782220D+00
MO Center= -1.6D+00, 1.8D-01, 8.4D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180193 1 Cl s 3 -2.671552 1 Cl s
5 -2.046092 1 Cl s 6 1.717857 1 Cl s
22 -1.405010 1 Cl s 94 0.832398 4 S s
45 -0.672238 2 C s 50 -0.585915 2 C px
23 -0.581026 1 Cl px 2 0.480570 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728290D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.297901 4 S px 79 -1.139656 4 S px
85 -0.907451 4 S px 88 0.586249 4 S px
84 0.468220 4 S pz 81 -0.411117 4 S pz
87 -0.327872 4 S pz 91 -0.328278 4 S px
49 0.243339 2 C s 90 0.212524 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734234D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385923 4 S py 80 -1.211133 4 S py
86 -1.007136 4 S py 89 0.809290 4 S py
78 0.370601 4 S s 92 -0.309292 4 S py
45 -0.285804 2 C s 109 -0.256927 5 H s
96 0.172795 4 S py 49 -0.154688 2 C s
Vector 111 Occ=0.000000D+00 E= 1.753829D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.327621 4 S pz 90 1.186870 4 S pz
81 -1.142609 4 S pz 87 -1.074502 4 S pz
45 -1.031086 2 C s 94 -0.817834 4 S s
78 0.752302 4 S s 49 0.548045 2 C s
48 0.541122 2 C pz 82 -0.477408 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356885D+01
MO Center= 2.5D-01, -5.4D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205327 2 C s 36 2.030544 2 C s
41 0.666922 2 C s 49 0.638384 2 C s
64 -0.604527 3 H s 94 -0.436658 4 S s
48 0.230611 2 C pz 43 0.224390 2 C py
46 0.220654 2 C px 71 0.216161 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586101D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.064196 1 Cl py 8 3.034825 1 Cl py
14 -2.157080 1 Cl py 12 -1.335029 1 Cl pz
9 -1.322204 1 Cl pz 17 1.128246 1 Cl py
15 0.939532 1 Cl pz 10 0.825664 1 Cl px
7 0.817720 1 Cl px 13 -0.581302 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592430D+01
MO Center= -1.6D+00, 1.7D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.146973 1 Cl pz 9 3.118597 1 Cl pz
15 -2.225527 1 Cl pz 18 1.181957 1 Cl pz
11 1.153032 1 Cl py 8 1.142617 1 Cl py
14 -0.815256 1 Cl py 10 0.810262 1 Cl px
7 0.803055 1 Cl px 13 -0.574204 1 Cl px
Vector 115 Occ=0.000000D+00 E= 2.667668D+01
MO Center= -1.5D+00, 1.7D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.307555 1 Cl px 10 3.313978 1 Cl px
13 -2.490453 1 Cl px 16 1.593987 1 Cl px
8 -1.088744 1 Cl py 11 -1.090812 1 Cl py
14 0.820233 1 Cl py 6 0.777547 1 Cl s
45 -0.614395 2 C s 46 0.543705 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884464D+02
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880464 4 S s 73 -1.538450 4 S s
75 -1.363632 4 S s 76 0.906660 4 S s
77 -0.400244 4 S s 78 0.192291 4 S s
49 -0.175073 2 C s 111 0.105246 5 H s
94 -0.101833 4 S s 22 0.080902 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150793D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918312 1 Cl s 1 -1.542226 1 Cl s
3 -1.454765 1 Cl s 4 0.992408 1 Cl s
5 -0.462619 1 Cl s 6 0.381038 1 Cl s
22 -0.321080 1 Cl s 94 0.189567 4 S s
45 -0.145424 2 C s 50 -0.135065 2 C px
center of mass
--------------
x = -0.58387789 y = -0.56585640 z = 0.18557843
moments of inertia (a.u.)
------------------
277.874243808152 132.362033949839 229.463088053584
132.362033949839 570.470346716824 -89.337406155614
229.463088053584 -89.337406155614 411.251118363038
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.553820 10.566078 10.566078 -20.578336
1 0 1 0 1.088378 11.735285 11.735285 -22.382192
1 0 0 1 -0.433810 -3.399214 -3.399214 6.364618
2 2 0 0 -33.996975 -111.108714 -111.108714 188.220453
2 1 1 0 2.208830 26.703143 26.703143 -51.197456
2 1 0 1 2.973522 60.398400 60.398400 -117.823279
2 0 2 0 -31.390086 -37.262111 -37.262111 43.134137
2 0 1 1 0.627548 -19.415888 -19.415888 39.459323
2 0 0 2 -32.723988 -74.639809 -74.639809 116.555629
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943850 0.332379 1.576607 -0.000029 0.000001 -0.000004
2 C 0.466455 -1.036603 1.371560 0.000014 0.000029 0.000031
3 H 1.494075 0.524275 2.278921 0.000008 -0.000030 -0.000022
4 S 1.463998 -1.452007 -1.746445 0.000003 -0.000025 -0.000002
5 H 1.750354 0.894820 -3.002869 0.000004 0.000025 -0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.64 |
----------------------------------------
| WALL | 0.00 | 4.64 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -897.31566668 -5.2D-07 0.00003 0.00002 0.00110 0.00197 439.2
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 1.94766 0.00003
2 Stretch 2 3 1.09932 -0.00003
3 Stretch 2 4 1.74625 0.00001
4 Stretch 4 5 1.41679 0.00002
5 Bend 1 2 3 98.89025 0.00002
6 Bend 1 2 4 112.30633 -0.00000
7 Bend 2 4 5 111.43195 -0.00001
8 Bend 3 2 4 110.96172 -0.00001
9 Torsion 1 2 4 5 66.78435 0.00001
10 Torsion 3 2 4 5 -42.85205 -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=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 439.3
Time prior to 1st pass: 439.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3156667037 -1.02D+03 4.94D-06 4.78D-08 440.0
d= 0,ls=0.0,diis 2 -897.3156667111 -7.46D-09 2.67D-06 9.88D-09 440.8
Total DFT energy = -897.315666711115
One electron energy = -1493.215850208439
Coulomb energy = 531.804594442813
Exchange-Corr. energy = -59.793439221019
Nuclear repulsion energy = 123.889028275529
Numeric. integr. density = 42.000003634620
Total iterative time = 1.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004769D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785590D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.725553D+00
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563347 2 C s 37 0.462716 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968732D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610458 1 Cl s 3 0.496129 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062176 1 Cl s 6 -0.028559 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.488897D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593013 4 S s 75 0.515685 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057343 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793827D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.137840 1 Cl px 8 -0.465482 1 Cl py
10 0.306957 1 Cl px 11 -0.125572 1 Cl py
9 -0.077332 1 Cl pz 13 0.050487 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785440D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.196107 1 Cl pz 12 0.322597 1 Cl pz
8 0.235729 1 Cl py 7 0.177726 1 Cl px
11 0.063577 1 Cl py 15 0.052703 1 Cl pz
10 0.047934 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.785183D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.116037 1 Cl py 7 0.437194 1 Cl px
11 0.300998 1 Cl py 9 -0.284914 1 Cl pz
10 0.117914 1 Cl px 12 -0.076842 1 Cl pz
14 0.049158 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512200D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.536561 4 S pz 83 -0.428132 4 S py
81 0.286756 4 S pz 80 -0.228734 4 S py
82 -0.167695 4 S px 79 -0.089625 4 S px
87 0.047712 4 S pz 86 -0.037460 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506223D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.557408 4 S py 84 0.377096 4 S pz
80 0.297948 4 S py 82 -0.215680 4 S px
81 0.201637 4 S pz 79 -0.115304 4 S px
86 0.048337 4 S py 87 0.033268 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501297D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651930 4 S px 79 0.348564 4 S px
84 0.262998 4 S pz 81 0.140625 4 S pz
83 0.074283 4 S py 85 0.055839 4 S px
80 0.039721 4 S py
Vector 12 Occ=2.000000D+00 E=-5.528821D-01
MO Center= -7.8D-01, -7.2D-02, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.480869 1 Cl s 6 0.456774 1 Cl s
4 -0.320650 1 Cl s 77 0.233813 4 S s
41 0.216794 2 C s 3 -0.174106 1 Cl s
78 0.144147 4 S s 76 -0.132858 4 S s
2 0.085821 1 Cl s 37 -0.081483 2 C s
Vector 13 Occ=2.000000D+00 E=-4.902396D-01
MO Center= 6.2D-02, -3.5D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.500214 4 S s 5 -0.346400 1 Cl s
6 -0.326431 1 Cl s 78 0.304192 4 S s
76 -0.278777 4 S s 4 0.226527 1 Cl s
75 -0.165416 4 S s 41 0.144254 2 C s
3 0.123032 1 Cl s 45 0.081841 2 C s
Vector 14 Occ=2.000000D+00 E=-3.363297D-01
MO Center= 3.2D-01, -2.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.354549 2 C s 77 -0.295981 4 S s
45 0.246610 2 C s 78 -0.225120 4 S s
6 -0.189584 1 Cl s 5 -0.180362 1 Cl s
76 0.160530 4 S s 90 0.158115 4 S pz
64 0.147673 3 H s 37 -0.128884 2 C s
Vector 15 Occ=2.000000D+00 E=-2.103636D-01
MO Center= 5.4D-01, -3.0D-01, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.242919 4 S pz 89 -0.217045 4 S py
109 -0.177267 5 H s 44 -0.152494 2 C pz
43 -0.136134 2 C py 64 -0.130032 3 H s
87 0.129701 4 S pz 108 -0.116666 5 H s
86 -0.115737 4 S py 110 -0.107064 5 H s
Vector 16 Occ=2.000000D+00 E=-1.623920D-01
MO Center= -6.1D-01, -9.5D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.321152 1 Cl px 42 -0.225610 2 C px
7 -0.205669 1 Cl px 17 -0.196797 1 Cl py
19 0.166250 1 Cl px 13 0.150249 1 Cl px
46 -0.150828 2 C px 38 -0.144156 2 C px
88 -0.131339 4 S px 8 0.124474 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.189320D-01
MO Center= 1.4D-01, -5.4D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.305009 4 S py 78 -0.245223 4 S s
18 -0.243527 1 Cl pz 90 0.176929 4 S pz
77 -0.164462 4 S s 86 0.161391 4 S py
9 0.151520 1 Cl pz 44 -0.152157 2 C pz
21 -0.143428 1 Cl pz 92 0.130210 4 S py
Vector 18 Occ=2.000000D+00 E=-8.476538D-02
MO Center= -1.1D+00, -2.3D-02, 5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.417106 1 Cl py 20 0.272474 1 Cl py
8 -0.258341 1 Cl py 16 0.224071 1 Cl px
14 0.190804 1 Cl py 89 -0.151490 4 S py
19 0.149109 1 Cl px 78 0.148346 4 S s
7 -0.141582 1 Cl px 18 -0.136690 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.442066D-02
MO Center= -1.0D+00, -1.5D-02, 5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.443285 1 Cl pz 21 0.308596 1 Cl pz
9 -0.275281 1 Cl pz 15 0.205691 1 Cl pz
17 0.165555 1 Cl py 90 0.165413 4 S pz
89 0.139983 4 S py 16 0.136803 1 Cl px
20 0.115035 1 Cl py 64 -0.107228 3 H s
Vector 20 Occ=2.000000D+00 E=-3.044967D-02
MO Center= 4.5D-01, -5.8D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497661 4 S px 91 0.310343 4 S px
85 0.239403 4 S px 16 0.181513 1 Cl px
90 0.179363 4 S pz 49 -0.173109 2 C s
82 -0.167161 4 S px 18 -0.131736 1 Cl pz
19 0.122326 1 Cl px 93 0.117997 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.332785D-02
MO Center= 9.3D-02, -5.2D-01, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360327 2 C s 47 -0.285798 2 C py
43 -0.263593 2 C py 51 -0.250260 2 C py
110 0.245061 5 H s 111 0.238708 5 H s
49 -0.221916 2 C s 22 0.214671 1 Cl s
17 0.213520 1 Cl py 78 -0.209888 4 S s
Vector 22 Occ=0.000000D+00 E= 1.098632D-01
MO Center= 1.3D+00, 8.8D-01, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.566650 5 H s 94 2.392940 4 S s
66 -1.138681 3 H s 96 0.935840 4 S py
49 0.778983 2 C s 22 -0.447787 1 Cl s
52 0.361096 2 C pz 51 0.215427 2 C py
45 0.208329 2 C s 93 -0.196352 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.274070D-01
MO Center= 1.0D+00, 1.2D-01, 6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.379815 2 C s 94 -3.421275 4 S s
66 -2.925010 3 H s 111 1.444978 5 H s
22 -1.253567 1 Cl s 51 1.152444 2 C py
96 -0.891682 4 S py 97 -0.867301 4 S pz
23 -0.593278 1 Cl px 52 -0.544541 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.400857D-01
MO Center= -1.2D+00, 5.7D-01, 9.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.065956 3 H s 22 -1.811303 1 Cl s
50 -1.608848 2 C px 94 1.600401 4 S s
23 -1.280696 1 Cl px 111 -0.992673 5 H s
24 0.660597 1 Cl py 49 -0.430525 2 C s
96 0.353868 4 S py 95 0.335324 4 S px
Vector 25 Occ=0.000000D+00 E= 1.569064D-01
MO Center= 1.3D+00, -5.2D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.162151 2 C s 66 2.029487 3 H s
22 2.009341 1 Cl s 97 -1.756100 4 S pz
111 -1.715719 5 H s 95 1.192553 4 S px
51 -1.103090 2 C py 23 0.974370 1 Cl px
50 0.643975 2 C px 92 0.632291 4 S py
Vector 26 Occ=0.000000D+00 E= 1.676769D-01
MO Center= -4.8D-01, -1.0D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.552203 4 S s 95 -1.372251 4 S px
52 1.322764 2 C pz 66 -1.103593 3 H s
96 -1.107030 4 S py 49 -0.871517 2 C s
92 0.733087 4 S py 23 -0.691429 1 Cl px
51 0.581955 2 C py 111 0.463205 5 H s
Vector 27 Occ=0.000000D+00 E= 1.798948D-01
MO Center= 1.2D+00, -1.1D+00, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.197776 4 S s 97 3.781964 4 S pz
49 -2.943656 2 C s 66 -2.873044 3 H s
111 2.073849 5 H s 52 1.986259 2 C pz
96 -1.249801 4 S py 51 1.206504 2 C py
50 -0.863988 2 C px 22 -0.632265 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.977325D-01
MO Center= 4.4D-01, -5.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.519727 4 S s 49 4.379187 2 C s
52 -2.064616 2 C pz 22 -1.911237 1 Cl s
96 -1.823932 4 S py 66 1.336721 3 H s
110 1.013608 5 H s 51 0.952178 2 C py
97 -0.798539 4 S pz 50 -0.641756 2 C px
Vector 29 Occ=0.000000D+00 E= 2.095185D-01
MO Center= -8.7D-01, 1.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.196928 2 C s 111 -2.045653 5 H s
22 -1.562370 1 Cl s 94 1.230045 4 S s
23 -1.208982 1 Cl px 50 -1.062043 2 C px
95 1.057855 4 S px 25 1.047271 1 Cl pz
96 0.927309 4 S py 78 -0.773474 4 S s
Vector 30 Occ=0.000000D+00 E= 2.119326D-01
MO Center= -1.3D+00, 2.9D-02, 6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.665231 2 C s 24 1.299824 1 Cl py
95 0.991211 4 S px 94 -0.955422 4 S s
111 -0.904494 5 H s 25 -0.842688 1 Cl pz
97 -0.797136 4 S pz 23 -0.717060 1 Cl px
22 -0.693361 1 Cl s 20 -0.644979 1 Cl py
Vector 31 Occ=0.000000D+00 E= 2.166373D-01
MO Center= -7.9D-01, 6.0D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.505179 5 H s 94 -1.407631 4 S s
66 -1.178243 3 H s 96 -1.175904 4 S py
24 1.133340 1 Cl py 23 0.874206 1 Cl px
97 0.847236 4 S pz 25 0.755311 1 Cl pz
78 0.619723 4 S s 92 0.529957 4 S py
Vector 32 Occ=0.000000D+00 E= 2.271406D-01
MO Center= 4.3D-01, -2.5D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.211220 2 C s 94 -8.541526 4 S s
22 -3.887440 1 Cl s 111 3.273183 5 H s
96 -2.642480 4 S py 52 -2.490800 2 C pz
51 2.337139 2 C py 23 -1.445258 1 Cl px
50 -1.404978 2 C px 95 1.084279 4 S px
Vector 33 Occ=0.000000D+00 E= 2.351968D-01
MO Center= 5.3D-01, -5.8D-01, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.215731 4 S s 52 3.214251 2 C pz
111 -2.251342 5 H s 66 -2.049768 3 H s
50 -1.846779 2 C px 93 1.525303 4 S pz
51 1.499385 2 C py 22 -1.425726 1 Cl s
49 -1.420222 2 C s 96 1.133811 4 S py
Vector 34 Occ=0.000000D+00 E= 2.492085D-01
MO Center= 1.4D-01, -5.7D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.318859 2 C s 94 -8.575412 4 S s
111 2.475950 5 H s 96 -2.389390 4 S py
66 -2.174817 3 H s 51 2.034798 2 C py
50 1.999667 2 C px 97 -1.859166 4 S pz
23 -1.253189 1 Cl px 110 1.179934 5 H s
Vector 35 Occ=0.000000D+00 E= 2.523111D-01
MO Center= -4.7D-01, -5.3D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.803772 2 C s 94 -4.826166 4 S s
22 -2.753846 1 Cl s 50 -2.664139 2 C px
66 2.099160 3 H s 95 1.724255 4 S px
25 -1.666507 1 Cl pz 97 -1.065382 4 S pz
110 0.989003 5 H s 23 -0.932044 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.785350D-01
MO Center= 4.0D-01, -8.3D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.272589 4 S s 66 -5.082675 3 H s
97 4.674908 4 S pz 51 4.423302 2 C py
52 4.386460 2 C pz 49 -2.778576 2 C s
111 2.664669 5 H s 96 -1.938479 4 S py
93 -1.422628 4 S pz 95 -1.147142 4 S px
Vector 37 Occ=0.000000D+00 E= 2.835066D-01
MO Center= 9.8D-01, -1.5D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.177646 2 C s 94 -8.599124 4 S s
66 -4.251261 3 H s 22 -3.088527 1 Cl s
52 -2.395497 2 C pz 97 -1.866996 4 S pz
51 1.554562 2 C py 93 -1.363201 4 S pz
45 -0.966471 2 C s 23 -0.917773 1 Cl px
Vector 38 Occ=0.000000D+00 E= 3.149767D-01
MO Center= -7.5D-01, -2.6D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.095434 1 Cl s 94 -8.809141 4 S s
50 5.215939 2 C px 49 -4.948743 2 C s
23 3.934754 1 Cl px 52 -2.681926 2 C pz
97 -2.357816 4 S pz 51 -2.343730 2 C py
24 -1.864129 1 Cl py 66 1.321167 3 H s
Vector 39 Occ=0.000000D+00 E= 3.393739D-01
MO Center= 6.4D-01, 1.0D-02, 4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.242840 2 C s 94 -8.633253 4 S s
65 -4.961636 3 H s 22 -4.656210 1 Cl s
52 -2.689659 2 C pz 51 2.650113 2 C py
97 -2.348933 4 S pz 45 1.632180 2 C s
47 1.376939 2 C py 23 -1.278653 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.525052D-01
MO Center= 7.2D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.093078 2 C s 92 2.187245 4 S py
22 -2.024362 1 Cl s 93 1.977138 4 S pz
96 -1.510937 4 S py 65 -1.327760 3 H s
97 -1.191984 4 S pz 51 1.163562 2 C py
78 0.823633 4 S s 45 -0.778933 2 C s
Vector 41 Occ=0.000000D+00 E= 4.586051D-01
MO Center= 6.8D-01, -1.0D+00, -8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.369969 4 S s 96 2.518844 4 S py
92 -2.149126 4 S py 49 -1.938704 2 C s
93 1.911467 4 S pz 111 -1.496599 5 H s
52 1.374726 2 C pz 97 -0.791116 4 S pz
110 -0.573376 5 H s 89 0.535783 4 S py
Vector 42 Occ=0.000000D+00 E= 4.662643D-01
MO Center= 8.1D-01, -7.8D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.633244 4 S px 95 -1.839461 4 S px
94 -1.389761 4 S s 88 -0.920144 4 S px
66 0.847926 3 H s 97 -0.772514 4 S pz
50 0.688846 2 C px 22 0.655669 1 Cl s
65 -0.557457 3 H s 93 0.550602 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.991165D-01
MO Center= -4.0D-02, -2.3D-01, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.828558 5 H s 19 1.010920 1 Cl px
66 0.980735 3 H s 23 -0.858471 1 Cl px
92 -0.825776 4 S py 94 -0.691798 4 S s
22 -0.641735 1 Cl s 91 -0.605014 4 S px
50 -0.571109 2 C px 6 0.528076 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.044388D-01
MO Center= 6.0D-01, -3.5D-01, -6.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.671691 1 Cl s 110 2.099297 5 H s
94 -1.940801 4 S s 49 -1.595301 2 C s
50 1.410778 2 C px 92 -0.748315 4 S py
97 -0.691711 4 S pz 23 0.602033 1 Cl px
93 0.565436 4 S pz 109 -0.455452 5 H s
Vector 45 Occ=0.000000D+00 E= 5.265902D-01
MO Center= 9.9D-02, -2.5D-03, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.762934 2 C s 22 -3.993142 1 Cl s
94 -3.587182 4 S s 65 -2.755558 3 H s
110 -2.406334 5 H s 51 2.297062 2 C py
66 -2.306785 3 H s 93 -1.872665 4 S pz
23 -1.762463 1 Cl px 111 1.571894 5 H s
Vector 46 Occ=0.000000D+00 E= 5.427237D-01
MO Center= 1.6D-01, -5.2D-01, -4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.388272 2 C s 94 -2.027744 4 S s
110 1.572970 5 H s 22 -1.490824 1 Cl s
51 1.217570 2 C py 19 -1.050275 1 Cl px
92 -1.025363 4 S py 65 -0.932097 3 H s
93 0.844334 4 S pz 97 -0.793555 4 S pz
Vector 47 Occ=0.000000D+00 E= 5.651172D-01
MO Center= -7.1D-01, 1.8D-01, 4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.525893 2 C s 94 -3.041822 4 S s
22 -2.258379 1 Cl s 51 2.101333 2 C py
66 -1.819076 3 H s 65 -1.762506 3 H s
111 1.746524 5 H s 93 -1.678445 4 S pz
110 -1.356073 5 H s 96 -1.261269 4 S py
Vector 48 Occ=0.000000D+00 E= 5.718137D-01
MO Center= -1.1D+00, -1.6D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.196856 2 C s 19 1.758086 1 Cl px
45 -1.556402 2 C s 94 -1.313731 4 S s
23 -1.192153 1 Cl px 51 1.034287 2 C py
93 0.835926 4 S pz 110 0.830969 5 H s
65 -0.807444 3 H s 97 -0.768532 4 S pz
Vector 49 Occ=0.000000D+00 E= 5.921863D-01
MO Center= -1.1D+00, 3.0D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.266588 2 C s 94 -1.734764 4 S s
48 1.568961 2 C pz 52 -1.560220 2 C pz
21 -1.285232 1 Cl pz 25 1.236386 1 Cl pz
78 1.104045 4 S s 97 -1.029041 4 S pz
93 0.887279 4 S pz 19 -0.866705 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.126377D-01
MO Center= -1.3D+00, 2.4D-01, 8.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.002547 1 Cl py 49 1.562225 2 C s
24 -1.181900 1 Cl py 17 -0.884956 1 Cl py
22 -0.777197 1 Cl s 23 -0.589135 1 Cl px
46 -0.506916 2 C px 51 0.474953 2 C py
78 -0.413945 4 S s 110 0.401337 5 H s
Vector 51 Occ=0.000000D+00 E= 6.196394D-01
MO Center= -1.1D+00, 1.3D-01, 7.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.501883 4 S s 45 0.991479 2 C s
65 -0.976798 3 H s 21 -0.939503 1 Cl pz
52 0.872502 2 C pz 66 -0.832938 3 H s
49 -0.777090 2 C s 51 0.738237 2 C py
97 0.679277 4 S pz 20 0.644397 1 Cl py
Vector 52 Occ=0.000000D+00 E= 6.249531D-01
MO Center= -1.0D+00, -2.9D-02, 5.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.654666 5 H s 110 1.565377 5 H s
21 1.371303 1 Cl pz 93 1.246347 4 S pz
66 1.207091 3 H s 97 -1.063713 4 S pz
25 -0.897247 1 Cl pz 92 -0.812876 4 S py
96 0.710438 4 S py 46 -0.636846 2 C px
Vector 53 Occ=0.000000D+00 E= 6.504911D-01
MO Center= -5.9D-01, -1.7D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.737946 4 S s 22 -2.369643 1 Cl s
49 2.335585 2 C s 46 -1.309569 2 C px
19 -1.245195 1 Cl px 111 -1.180991 5 H s
65 -1.117473 3 H s 66 -0.950920 3 H s
51 0.897746 2 C py 93 0.832738 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.823231D-01
MO Center= 2.1D-01, -2.1D-01, 8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.427071 2 C s 65 -2.884791 3 H s
94 -2.810656 4 S s 45 1.993917 2 C s
51 1.845773 2 C py 66 -1.745840 3 H s
22 -1.614906 1 Cl s 48 -1.378197 2 C pz
93 -1.311131 4 S pz 78 -1.209391 4 S s
Vector 55 Occ=0.000000D+00 E= 7.184735D-01
MO Center= 4.4D-01, -1.5D-01, 6.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.549033 4 S s 49 4.246856 2 C s
65 -2.622491 3 H s 78 2.087645 4 S s
47 1.692735 2 C py 48 1.537584 2 C pz
66 1.464106 3 H s 52 -1.455547 2 C pz
45 1.391648 2 C s 97 -1.351142 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.355951D-01
MO Center= 6.2D-01, -9.5D-02, 6.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.452203 2 C s 65 -4.010238 3 H s
45 2.180920 2 C s 46 2.043248 2 C px
94 -1.634728 4 S s 47 1.375700 2 C py
22 -1.357321 1 Cl s 48 1.346852 2 C pz
52 -1.275845 2 C pz 78 -1.216437 4 S s
Vector 57 Occ=0.000000D+00 E= 7.761403D-01
MO Center= -5.3D-01, -1.8D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.646452 4 S s 48 1.493240 2 C pz
46 -1.441971 2 C px 22 -1.352375 1 Cl s
93 1.045503 4 S pz 19 -0.884938 1 Cl px
21 -0.852983 1 Cl pz 47 0.670901 2 C py
66 0.643849 3 H s 25 0.607086 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.218990D-01
MO Center= 3.8D-01, -1.1D+00, 5.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.847837 2 C s 22 -2.618976 1 Cl s
78 -2.138128 4 S s 94 -1.780551 4 S s
47 1.738935 2 C py 97 -1.654637 4 S pz
111 -1.308151 5 H s 92 -1.254178 4 S py
96 1.237875 4 S py 48 -0.991979 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.352152D-01
MO Center= -6.4D-01, -1.1D-01, 7.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.223760 1 Cl s 94 -2.001369 4 S s
50 1.866323 2 C px 45 -1.409763 2 C s
46 -1.108758 2 C px 78 1.035618 4 S s
6 -0.925255 1 Cl s 97 -0.929853 4 S pz
52 -0.726866 2 C pz 19 0.665439 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.659488D-01
MO Center= 3.9D-01, -3.6D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.703243 4 S s 94 -2.427197 4 S s
47 2.066996 2 C py 66 1.833421 3 H s
64 -1.618772 3 H s 48 1.531018 2 C pz
77 -1.249871 4 S s 51 -1.200236 2 C py
109 -0.941404 5 H s 45 0.890300 2 C s
Vector 61 Occ=0.000000D+00 E= 8.911712D-01
MO Center= 6.5D-01, 6.9D-02, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.346758 4 S s 65 -1.004118 3 H s
45 0.911931 2 C s 47 0.698040 2 C py
117 -0.654508 5 H pz 22 -0.605144 1 Cl s
93 0.565975 4 S pz 109 0.556836 5 H s
78 -0.542890 4 S s 92 -0.541183 4 S py
Vector 62 Occ=0.000000D+00 E= 9.231865D-01
MO Center= 5.1D-01, 1.4D-02, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.491138 4 S s 78 -1.514120 4 S s
45 1.405366 2 C s 46 1.063947 2 C px
22 -0.952453 1 Cl s 49 -0.838919 2 C s
115 0.821342 5 H px 50 -0.674722 2 C px
96 0.648093 4 S py 52 0.630191 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.623714D-01
MO Center= 6.9D-01, -6.5D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.817433 2 C s 78 -2.920929 4 S s
94 -1.808166 4 S s 77 1.499494 4 S s
52 -1.222231 2 C pz 110 0.822423 5 H s
111 -0.811818 5 H s 65 -0.781292 3 H s
92 -0.685762 4 S py 66 -0.668568 3 H s
Vector 64 Occ=0.000000D+00 E= 9.790922D-01
MO Center= 3.7D-01, -2.1D-02, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.767438 2 C s 45 -1.734754 2 C s
78 1.591107 4 S s 94 -1.558638 4 S s
64 0.976387 3 H s 46 -0.791196 2 C px
115 0.793075 5 H px 51 0.742644 2 C py
66 -0.731439 3 H s 77 -0.721436 4 S s
Vector 65 Occ=0.000000D+00 E= 1.057599D+00
MO Center= 5.2D-01, -3.7D-01, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.832408 2 C s 45 -4.339946 2 C s
94 -3.039877 4 S s 78 2.261813 4 S s
64 1.819138 3 H s 22 -1.759471 1 Cl s
51 1.286283 2 C py 66 -1.252475 3 H s
92 1.194774 4 S py 97 -1.107998 4 S pz
Vector 66 Occ=0.000000D+00 E= 1.072159D+00
MO Center= -5.3D-02, -3.3D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -3.936603 2 C s 22 3.851413 1 Cl s
94 -3.410585 4 S s 78 2.756439 4 S s
48 1.458721 2 C pz 97 -1.416081 4 S pz
50 1.389673 2 C px 23 1.149979 1 Cl px
6 -1.129271 1 Cl s 41 1.127816 2 C s
Vector 67 Occ=0.000000D+00 E= 1.196715D+00
MO Center= -5.5D-03, -2.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.366654 1 Cl s 22 -1.356425 1 Cl s
48 1.130240 2 C pz 5 -0.912025 1 Cl s
46 0.736166 2 C px 45 -0.722345 2 C s
50 -0.685386 2 C px 47 -0.678815 2 C py
78 0.659429 4 S s 59 0.618419 2 C d -1
Vector 68 Occ=0.000000D+00 E= 1.234683D+00
MO Center= -2.0D-01, -2.1D-01, 6.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.824655 2 C s 22 -2.545254 1 Cl s
64 2.159683 3 H s 45 -1.900571 2 C s
6 1.693829 1 Cl s 5 -1.549907 1 Cl s
23 -1.142851 1 Cl px 58 -0.978927 2 C d -2
46 -0.849137 2 C px 51 0.822601 2 C py
Vector 69 Occ=0.000000D+00 E= 1.292122D+00
MO Center= 3.5D-01, -2.2D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.379012 2 C s 45 2.072471 2 C s
22 -1.515047 1 Cl s 78 -1.348728 4 S s
47 1.114311 2 C py 65 -1.108115 3 H s
61 1.052359 2 C d 1 62 -0.930069 2 C d 2
48 -0.851600 2 C pz 72 0.849125 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.339765D+00
MO Center= 3.1D-01, -3.5D-02, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.774190 2 C s 78 -2.343285 4 S s
6 -1.679009 1 Cl s 65 -1.414571 3 H s
49 1.143546 2 C s 89 -1.126692 4 S py
72 1.118657 3 H pz 116 -1.039875 5 H py
48 -0.999051 2 C pz 110 0.956478 5 H s
Vector 71 Occ=0.000000D+00 E= 1.387930D+00
MO Center= 1.2D-01, -4.3D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.314208 2 C s 78 -3.441459 4 S s
48 -2.454481 2 C pz 90 -1.928568 4 S pz
6 -1.530165 1 Cl s 60 1.535819 2 C d 0
93 -1.302092 4 S pz 65 -0.975771 3 H s
66 -0.907768 3 H s 97 0.908547 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.426585D+00
MO Center= 6.5D-01, 1.4D-01, -9.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.885335 2 C s 110 -2.301123 5 H s
78 2.257537 4 S s 116 1.961160 5 H py
94 -1.627838 4 S s 109 -1.568540 5 H s
89 1.420553 4 S py 6 -1.339289 1 Cl s
45 1.283448 2 C s 104 -1.103194 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.467569D+00
MO Center= -1.4D-01, -3.0D-01, 7.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.589383 1 Cl s 46 3.007997 2 C px
48 -2.727535 2 C pz 78 -2.232199 4 S s
94 1.915229 4 S s 22 -1.729072 1 Cl s
47 -1.731418 2 C py 19 1.565906 1 Cl px
90 -1.533354 4 S pz 60 1.511371 2 C d 0
Vector 74 Occ=0.000000D+00 E= 1.617035D+00
MO Center= 6.5D-01, 6.1D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.444874 2 C s 64 -4.354970 3 H s
65 -3.741860 3 H s 45 3.273074 2 C s
47 2.320064 2 C py 94 -2.330157 4 S s
71 2.175524 3 H py 46 1.852225 2 C px
22 -1.831104 1 Cl s 48 1.822119 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837723D+00
MO Center= 7.6D-01, -7.6D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.028501 4 S px 85 -1.697041 4 S px
91 -1.231767 4 S px 49 0.666363 2 C s
90 0.664898 4 S pz 66 -0.635999 3 H s
95 0.632442 4 S px 87 -0.592917 4 S pz
46 -0.510082 2 C px 93 -0.510968 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.897854D+00
MO Center= 7.5D-01, -9.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.914905 4 S py 78 1.987679 4 S s
86 -1.854738 4 S py 92 -1.120286 4 S py
109 -1.115277 5 H s 45 -0.994161 2 C s
48 0.995206 2 C pz 94 -0.825564 4 S s
116 0.570118 5 H py 96 0.506778 4 S py
Vector 77 Occ=0.000000D+00 E= 2.052111D+00
MO Center= 7.4D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.389044 4 S pz 94 -2.636895 4 S s
45 -2.240260 2 C s 78 1.878500 4 S s
48 1.725265 2 C pz 87 -1.724824 4 S pz
49 1.459234 2 C s 88 -1.117730 4 S px
52 -1.099965 2 C pz 109 0.777094 5 H s
Vector 78 Occ=0.000000D+00 E= 2.305638D+00
MO Center= 5.0D-01, -6.4D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.979693 4 S d -2 103 -0.718894 4 S d -2
64 -0.627867 3 H s 49 -0.600194 2 C s
15 -0.420744 1 Cl pz 18 0.408284 1 Cl pz
94 0.394990 4 S s 66 0.349722 3 H s
65 0.327612 3 H s 99 0.307917 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.336182D+00
MO Center= 2.2D-01, -5.6D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.512233 4 S s 102 0.895442 4 S d 2
107 -0.860115 4 S d 2 17 -0.853264 1 Cl py
14 0.822432 1 Cl py 109 -0.791247 5 H s
45 -0.774366 2 C s 89 0.690029 4 S py
20 0.514656 1 Cl py 48 0.495486 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.352286D+00
MO Center= 2.8D-01, -5.8D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.863033 4 S d 1 18 -0.834264 1 Cl pz
15 0.800313 1 Cl pz 106 -0.767166 4 S d 1
78 -0.572408 4 S s 21 0.525305 1 Cl pz
45 0.401865 2 C s 100 -0.354335 4 S d 0
9 -0.319428 1 Cl pz 25 -0.319252 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.411375D+00
MO Center= -1.0D+00, -7.9D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.737763 1 Cl py 14 1.582822 1 Cl py
20 1.003127 1 Cl py 78 -0.796438 4 S s
18 0.686864 1 Cl pz 15 -0.628639 1 Cl pz
8 -0.618747 1 Cl py 45 0.605478 2 C s
24 -0.517580 1 Cl py 94 -0.435416 4 S s
Vector 82 Occ=0.000000D+00 E= 2.425457D+00
MO Center= -2.4D-01, -2.9D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.097767 1 Cl pz 15 0.999533 1 Cl pz
94 -0.901360 4 S s 104 -0.748165 4 S d -1
49 0.703718 2 C s 21 0.681594 1 Cl pz
109 -0.655374 5 H s 99 0.641476 4 S d -1
16 -0.638243 1 Cl px 45 0.579955 2 C s
Vector 83 Occ=0.000000D+00 E= 2.432328D+00
MO Center= -4.1D-01, -2.6D-01, -8.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.075425 1 Cl pz 16 1.013296 1 Cl px
109 -1.004951 5 H s 15 -0.968139 1 Cl pz
104 -0.911146 4 S d -1 13 -0.859750 1 Cl px
99 0.686400 4 S d -1 21 -0.636828 1 Cl pz
19 -0.453785 1 Cl px 9 0.376058 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.491429D+00
MO Center= -1.3D+00, 6.9D-02, 6.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.269193 1 Cl px 13 -1.027593 1 Cl px
46 0.922264 2 C px 28 -0.795115 1 Cl d 0
64 -0.708157 3 H s 6 0.515846 1 Cl s
19 -0.517087 1 Cl px 50 -0.512867 2 C px
33 0.485113 1 Cl d 0 45 0.459204 2 C s
Vector 85 Occ=0.000000D+00 E= 2.496091D+00
MO Center= -1.4D+00, 1.2D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.101565 2 C s 27 -0.974691 1 Cl d -1
94 -0.892635 4 S s 22 -0.754309 1 Cl s
65 -0.684483 3 H s 32 0.638233 1 Cl d -1
51 0.429020 2 C py 29 0.375422 1 Cl d 1
64 0.324928 3 H s 16 0.309275 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.512374D+00
MO Center= -4.7D-01, -2.3D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.037169 2 C px 90 -1.024877 4 S pz
94 1.019900 4 S s 16 0.960890 1 Cl px
105 -0.952348 4 S d 0 45 0.934970 2 C s
13 -0.749280 1 Cl px 22 -0.746061 1 Cl s
18 -0.698022 1 Cl pz 100 0.684978 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.589536D+00
MO Center= -2.5D-01, -2.2D-01, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.875736 5 H s 90 1.750060 4 S pz
94 1.157490 4 S s 45 -1.063059 2 C s
105 0.932449 4 S d 0 89 -0.873697 4 S py
48 0.830249 2 C pz 64 -0.788846 3 H s
107 0.713196 4 S d 2 22 -0.708554 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.605254D+00
MO Center= -1.4D+00, 1.1D-01, 7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.486245 2 C s 94 -0.867473 4 S s
26 0.786423 1 Cl d -2 47 0.767081 2 C py
30 0.722403 1 Cl d 2 31 -0.632858 1 Cl d -2
35 -0.592874 1 Cl d 2 22 -0.405409 1 Cl s
65 -0.391134 3 H s 45 0.352860 2 C s
Vector 89 Occ=0.000000D+00 E= 2.623028D+00
MO Center= -1.2D+00, 3.7D-02, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.359007 2 C s 48 1.239977 2 C pz
78 1.046398 4 S s 29 -0.930691 1 Cl d 1
90 0.805924 4 S pz 34 0.779545 1 Cl d 1
66 0.738579 3 H s 22 0.603356 1 Cl s
45 -0.588257 2 C s 64 -0.579153 3 H s
Vector 90 Occ=0.000000D+00 E= 2.709736D+00
MO Center= -7.1D-01, -8.0D-02, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.631629 2 C s 45 1.578928 2 C s
46 -1.194259 2 C px 6 -1.151653 1 Cl s
90 -0.870085 4 S pz 22 -0.860794 1 Cl s
109 -0.859008 5 H s 19 -0.797227 1 Cl px
64 0.752608 3 H s 65 -0.599501 3 H s
Vector 91 Occ=0.000000D+00 E= 2.749773D+00
MO Center= 7.3D-01, 1.2D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.761614 5 H s 78 -2.414527 4 S s
45 2.176257 2 C s 94 1.470502 4 S s
108 -1.416878 5 H s 110 -1.245590 5 H s
48 -0.988991 2 C pz 64 -0.970005 3 H s
89 -0.947319 4 S py 96 0.725910 4 S py
Vector 92 Occ=0.000000D+00 E= 2.851387D+00
MO Center= 5.7D-01, 9.1D-02, 6.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.992435 3 H s 45 -3.271648 2 C s
49 2.564412 2 C s 47 -1.622519 2 C py
63 -1.413042 3 H s 109 1.297653 5 H s
51 1.110587 2 C py 66 -1.095034 3 H s
71 -0.940067 3 H py 90 0.849186 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.062448D+00
MO Center= 2.1D-01, -4.5D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.058571 2 C s 49 -2.577870 2 C s
64 -2.366132 3 H s 78 -2.250682 4 S s
90 -1.953847 4 S pz 94 1.830632 4 S s
43 1.466914 2 C py 6 -1.106920 1 Cl s
44 -1.068460 2 C pz 16 -0.842684 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.257092D+00
MO Center= -5.0D-02, -3.4D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.501865 1 Cl s 42 1.489884 2 C px
16 1.348402 1 Cl px 64 -1.117136 3 H s
38 -0.947352 2 C px 46 0.927928 2 C px
13 -0.832864 1 Cl px 78 -0.790267 4 S s
90 -0.760374 4 S pz 62 -0.592735 2 C d 2
Vector 95 Occ=0.000000D+00 E= 3.312623D+00
MO Center= 3.3D-01, -3.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.437143 3 H s 45 -1.116906 2 C s
44 -0.849948 2 C pz 49 0.825081 2 C s
43 -0.774920 2 C py 59 -0.668082 2 C d -1
58 -0.654981 2 C d -2 61 0.574398 2 C d 1
47 -0.552819 2 C py 54 0.519851 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.436144D+00
MO Center= 3.0D-01, -3.9D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.146265 3 H s 43 -1.659632 2 C py
44 -1.642789 2 C pz 45 -1.246078 2 C s
71 -1.216320 3 H py 42 -1.190751 2 C px
65 1.004157 3 H s 90 -0.874713 4 S pz
40 0.816043 2 C pz 39 0.769277 2 C py
Vector 97 Occ=0.000000D+00 E= 3.496852D+00
MO Center= 2.7D-01, -4.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.506833 2 C s 64 2.010548 3 H s
58 -0.863315 2 C d -2 45 -0.785996 2 C s
48 -0.754902 2 C pz 66 -0.693432 3 H s
22 -0.686066 1 Cl s 43 -0.678130 2 C py
94 -0.675546 4 S s 47 -0.661300 2 C py
Vector 98 Occ=0.000000D+00 E= 3.534724D+00
MO Center= 1.4D-01, -4.6D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.114735 3 H s 49 1.007887 2 C s
57 -0.868642 2 C d 2 90 -0.767897 4 S pz
62 0.698787 2 C d 2 44 -0.683269 2 C pz
16 0.603549 1 Cl px 43 -0.569452 2 C py
48 -0.553801 2 C pz 6 0.525301 1 Cl s
Vector 99 Occ=0.000000D+00 E= 3.573957D+00
MO Center= 2.3D-01, -5.2D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.232602 3 H s 56 0.959254 2 C d 1
45 -0.705635 2 C s 61 -0.642368 2 C d 1
59 -0.593736 2 C d -1 46 -0.578061 2 C px
54 0.559729 2 C d -1 48 -0.518231 2 C pz
43 -0.487268 2 C py 49 -0.415587 2 C s
Vector 100 Occ=0.000000D+00 E= 3.707507D+00
MO Center= 2.7D-01, -5.0D-01, 7.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.635338 4 S s 48 1.290141 2 C pz
6 -1.247285 1 Cl s 60 -1.179036 2 C d 0
46 -1.116485 2 C px 55 0.963587 2 C d 0
94 -0.892215 4 S s 47 0.756821 2 C py
16 -0.685637 1 Cl px 64 -0.683141 3 H s
Vector 101 Occ=0.000000D+00 E= 3.863812D+00
MO Center= 9.3D-01, 4.8D-01, -1.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.175230 5 H px 115 -0.762142 5 H px
114 0.406074 5 H pz 22 -0.349308 1 Cl s
117 -0.264663 5 H pz 91 0.259937 4 S px
49 0.186511 2 C s 45 -0.168530 2 C s
46 -0.168781 2 C px 50 -0.163928 2 C px
Vector 102 Occ=0.000000D+00 E= 3.916191D+00
MO Center= 9.0D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.121365 2 C s 114 0.833568 5 H pz
113 0.792701 5 H py 22 -0.786692 1 Cl s
116 -0.643830 5 H py 78 -0.532655 4 S s
117 -0.488871 5 H pz 65 -0.482268 3 H s
51 0.413918 2 C py 94 0.378909 4 S s
Vector 103 Occ=0.000000D+00 E= 4.031105D+00
MO Center= 8.8D-01, 4.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.716352 4 S s 116 1.013574 5 H py
113 -0.974230 5 H py 110 -0.908599 5 H s
117 -0.626319 5 H pz 114 0.621202 5 H pz
48 0.608048 2 C pz 89 0.583581 4 S py
45 -0.545994 2 C s 69 0.478185 3 H pz
Vector 104 Occ=0.000000D+00 E= 4.103727D+00
MO Center= 7.1D-01, 1.6D-01, 1.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.483663 2 C s 67 -0.944756 3 H px
70 0.926384 3 H px 94 -0.831103 4 S s
68 0.663930 3 H py 47 0.597688 2 C py
46 -0.452916 2 C px 65 -0.455077 3 H s
71 -0.442917 3 H py 62 -0.423613 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.145999D+00
MO Center= 7.5D-01, 2.2D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.715559 2 C s 22 -1.367956 1 Cl s
72 0.969169 3 H pz 69 -0.931147 3 H pz
65 -0.715383 3 H s 110 -0.659012 5 H s
114 0.540530 5 H pz 94 -0.534868 4 S s
117 -0.526653 5 H pz 51 0.491495 2 C py
Vector 106 Occ=0.000000D+00 E= 4.840434D+00
MO Center= 6.1D-01, 1.4D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.425859 2 C s 65 -1.602390 3 H s
45 1.082033 2 C s 94 -1.030200 4 S s
68 -0.936529 3 H py 22 -0.796314 1 Cl s
67 -0.620851 3 H px 69 -0.570966 3 H pz
71 0.543973 3 H py 47 0.536477 2 C py
Vector 107 Occ=0.000000D+00 E= 7.939657D+00
MO Center= 7.7D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.001581 4 S s 75 -2.549966 4 S s
77 -1.843788 4 S s 78 0.815415 4 S s
49 -0.756948 2 C s 111 0.480800 5 H s
74 0.453137 4 S s 94 -0.421186 4 S s
64 0.334614 3 H s 96 -0.335276 4 S py
Vector 108 Occ=0.000000D+00 E= 9.782206D+00
MO Center= -1.6D+00, 1.8D-01, 8.4D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180196 1 Cl s 3 -2.671553 1 Cl s
5 -2.046105 1 Cl s 6 1.717929 1 Cl s
22 -1.405313 1 Cl s 94 0.832237 4 S s
45 -0.672258 2 C s 50 -0.585980 2 C px
23 -0.581098 1 Cl px 2 0.480570 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728292D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.297893 4 S px 79 -1.139648 4 S px
85 -0.907446 4 S px 88 0.586250 4 S px
84 0.468238 4 S pz 81 -0.411133 4 S pz
87 -0.327884 4 S pz 91 -0.328272 4 S px
49 0.243259 2 C s 90 0.212527 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734235D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385921 4 S py 80 -1.211132 4 S py
86 -1.007127 4 S py 89 0.809283 4 S py
78 0.370581 4 S s 92 -0.309289 4 S py
45 -0.285760 2 C s 109 -0.256937 5 H s
96 0.172790 4 S py 49 -0.154573 2 C s
Vector 111 Occ=0.000000D+00 E= 1.753832D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.327619 4 S pz 90 1.186924 4 S pz
81 -1.142605 4 S pz 87 -1.074510 4 S pz
45 -1.031198 2 C s 94 -0.817966 4 S s
78 0.752334 4 S s 49 0.548233 2 C s
48 0.541137 2 C pz 82 -0.477423 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356883D+01
MO Center= 2.5D-01, -5.4D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205321 2 C s 36 2.030542 2 C s
41 0.666881 2 C s 49 0.638406 2 C s
64 -0.604422 3 H s 94 -0.436653 4 S s
48 0.230616 2 C pz 43 0.224332 2 C py
46 0.220610 2 C px 71 0.216126 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586100D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.064179 1 Cl py 8 3.034808 1 Cl py
14 -2.157070 1 Cl py 12 -1.335007 1 Cl pz
9 -1.322182 1 Cl pz 17 1.128244 1 Cl py
15 0.939516 1 Cl pz 10 0.825767 1 Cl px
7 0.817822 1 Cl px 13 -0.581375 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592432D+01
MO Center= -1.6D+00, 1.7D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.146982 1 Cl pz 9 3.118607 1 Cl pz
15 -2.225541 1 Cl pz 18 1.181976 1 Cl pz
11 1.152977 1 Cl py 8 1.142563 1 Cl py
14 -0.815219 1 Cl py 10 0.810321 1 Cl px
7 0.803114 1 Cl px 13 -0.574249 1 Cl px
Vector 115 Occ=0.000000D+00 E= 2.667684D+01
MO Center= -1.5D+00, 1.7D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.307534 1 Cl px 10 3.313951 1 Cl px
13 -2.490476 1 Cl px 16 1.594107 1 Cl px
8 -1.088866 1 Cl py 11 -1.090932 1 Cl py
14 0.820337 1 Cl py 6 0.777817 1 Cl s
45 -0.614700 2 C s 46 0.543793 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884464D+02
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880465 4 S s 73 -1.538450 4 S s
75 -1.363634 4 S s 76 0.906664 4 S s
77 -0.400250 4 S s 78 0.192262 4 S s
49 -0.175042 2 C s 111 0.105254 5 H s
94 -0.101817 4 S s 22 0.080877 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150793D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918312 1 Cl s 1 -1.542226 1 Cl s
3 -1.454766 1 Cl s 4 0.992409 1 Cl s
5 -0.462623 1 Cl s 6 0.381057 1 Cl s
22 -0.321149 1 Cl s 94 0.189531 4 S s
45 -0.145433 2 C s 50 -0.135080 2 C px
center of mass
--------------
x = -0.58376862 y = -0.56581355 z = 0.18556698
moments of inertia (a.u.)
------------------
277.875463125720 132.353221078624 229.462661327745
132.353221078624 570.447020182333 -89.335884812595
229.462661327745 -89.335884812595 411.218122688173
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.553786 10.563960 10.563960 -20.574134
1 0 1 0 1.088329 11.734428 11.734428 -22.380526
1 0 0 1 -0.433629 -3.398909 -3.398909 6.364189
2 2 0 0 -33.997185 -111.099165 -111.099165 188.201145
2 1 1 0 2.208656 26.702703 26.702703 -51.196751
2 1 0 1 2.973676 60.397922 60.397922 -117.822168
2 0 2 0 -31.390462 -37.260207 -37.260207 43.129952
2 0 1 1 0.627390 -19.415920 -19.415920 39.459229
2 0 0 2 -32.723912 -74.641630 -74.641630 116.559348
Line search:
step= 1.00 grad=-2.0D-08 hess=-1.0D-08 energy= -897.315667 mode=accept
new step= 1.00 predicted energy= -897.315667
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.55770559 0.17589724 0.83432017
2 C 6.0000 0.24681682 -0.54853556 0.72574376
3 H 1.0000 0.79053412 0.27741945 1.20610546
4 S 16.0000 0.77474872 -0.76832450 -0.92419233
5 H 1.0000 0.92621666 0.47346752 -1.58914950
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 123.8890282755
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-20.5741344381 -22.3805263026 6.3641892259
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 441.0
Time prior to 1st pass: 441.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3156667090 -1.02D+03 4.47D-06 2.29D-08 441.7
d= 0,ls=0.0,diis 2 -897.3156666940 1.50D-08 3.53D-06 1.29D-07 442.4
Total DFT energy = -897.315666694022
One electron energy = -1493.215987159468
Coulomb energy = 531.804739977641
Exchange-Corr. energy = -59.793447787724
Nuclear repulsion energy = 123.889028275529
Numeric. integr. density = 42.000003636661
Total iterative time = 1.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004769D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785591D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.725567D+00
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563347 2 C s 37 0.462716 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968707D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610458 1 Cl s 3 0.496129 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062177 1 Cl s 6 -0.028559 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.488908D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593012 4 S s 75 0.515685 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057343 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793801D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.137842 1 Cl px 8 -0.465476 1 Cl py
10 0.306957 1 Cl px 11 -0.125571 1 Cl py
9 -0.077335 1 Cl pz 13 0.050488 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785415D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.196100 1 Cl pz 12 0.322595 1 Cl pz
8 0.235757 1 Cl py 7 0.177739 1 Cl px
11 0.063585 1 Cl py 15 0.052703 1 Cl pz
10 0.047937 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.785158D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.116034 1 Cl py 7 0.437183 1 Cl px
11 0.300997 1 Cl py 9 -0.284944 1 Cl pz
10 0.117911 1 Cl px 12 -0.076850 1 Cl pz
14 0.049158 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512212D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.536569 4 S pz 83 -0.428121 4 S py
81 0.286760 4 S pz 80 -0.228728 4 S py
82 -0.167699 4 S px 79 -0.089627 4 S px
87 0.047713 4 S pz 86 -0.037459 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506234D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.557417 4 S py 84 0.377085 4 S pz
80 0.297953 4 S py 82 -0.215675 4 S px
81 0.201631 4 S pz 79 -0.115302 4 S px
86 0.048338 4 S py 87 0.033267 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501308D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651931 4 S px 79 0.348564 4 S px
84 0.262997 4 S pz 81 0.140624 4 S pz
83 0.074283 4 S py 85 0.055839 4 S px
80 0.039721 4 S py
Vector 12 Occ=2.000000D+00 E=-5.528772D-01
MO Center= -7.8D-01, -7.2D-02, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.480807 1 Cl s 6 0.456722 1 Cl s
4 -0.320611 1 Cl s 77 0.233885 4 S s
41 0.216824 2 C s 3 -0.174084 1 Cl s
78 0.144189 4 S s 76 -0.132898 4 S s
2 0.085811 1 Cl s 37 -0.081494 2 C s
Vector 13 Occ=2.000000D+00 E=-4.902425D-01
MO Center= 6.2D-02, -3.5D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.500187 4 S s 5 -0.346466 1 Cl s
6 -0.326498 1 Cl s 78 0.304173 4 S s
76 -0.278760 4 S s 4 0.226573 1 Cl s
75 -0.165406 4 S s 41 0.144212 2 C s
3 0.123056 1 Cl s 45 0.081822 2 C s
Vector 14 Occ=2.000000D+00 E=-3.363350D-01
MO Center= 3.2D-01, -2.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.354552 2 C s 77 -0.295973 4 S s
45 0.246610 2 C s 78 -0.225113 4 S s
6 -0.189599 1 Cl s 5 -0.180376 1 Cl s
76 0.160525 4 S s 90 0.158122 4 S pz
64 0.147673 3 H s 37 -0.128885 2 C s
Vector 15 Occ=2.000000D+00 E=-2.103709D-01
MO Center= 5.4D-01, -3.0D-01, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.242915 4 S pz 89 -0.217047 4 S py
109 -0.177268 5 H s 44 -0.152496 2 C pz
43 -0.136136 2 C py 64 -0.130038 3 H s
87 0.129699 4 S pz 108 -0.116666 5 H s
86 -0.115738 4 S py 110 -0.107063 5 H s
Vector 16 Occ=2.000000D+00 E=-1.623889D-01
MO Center= -6.1D-01, -9.5D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.321139 1 Cl px 42 -0.225615 2 C px
7 -0.205662 1 Cl px 17 -0.196783 1 Cl py
19 0.166241 1 Cl px 13 0.150242 1 Cl px
46 -0.150833 2 C px 38 -0.144159 2 C px
88 -0.131360 4 S px 8 0.124465 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.189343D-01
MO Center= 1.4D-01, -5.4D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.305036 4 S py 78 -0.245244 4 S s
18 -0.243453 1 Cl pz 90 0.176959 4 S pz
77 -0.164472 4 S s 86 0.161406 4 S py
9 0.151473 1 Cl pz 44 -0.152170 2 C pz
21 -0.143380 1 Cl pz 92 0.130223 4 S py
Vector 18 Occ=2.000000D+00 E=-8.475759D-02
MO Center= -1.1D+00, -2.3D-02, 5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.417087 1 Cl py 20 0.272463 1 Cl py
8 -0.258329 1 Cl py 16 0.224040 1 Cl px
14 0.190794 1 Cl py 89 -0.151472 4 S py
19 0.149090 1 Cl px 78 0.148333 4 S s
7 -0.141562 1 Cl px 18 -0.136757 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.441326D-02
MO Center= -1.0D+00, -1.5D-02, 5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.443287 1 Cl pz 21 0.308600 1 Cl pz
9 -0.275283 1 Cl pz 15 0.205690 1 Cl pz
17 0.165591 1 Cl py 90 0.165396 4 S pz
89 0.139937 4 S py 16 0.136846 1 Cl px
20 0.115061 1 Cl py 64 -0.107225 3 H s
Vector 20 Occ=2.000000D+00 E=-3.045425D-02
MO Center= 4.5D-01, -5.8D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497660 4 S px 91 0.310341 4 S px
85 0.239403 4 S px 16 0.181517 1 Cl px
90 0.179351 4 S pz 49 -0.173097 2 C s
82 -0.167161 4 S px 18 -0.131773 1 Cl pz
19 0.122326 1 Cl px 93 0.117991 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.332473D-02
MO Center= 9.3D-02, -5.2D-01, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360315 2 C s 47 -0.285796 2 C py
43 -0.263593 2 C py 51 -0.250255 2 C py
110 0.245068 5 H s 111 0.238714 5 H s
49 -0.221925 2 C s 22 0.214698 1 Cl s
17 0.213538 1 Cl py 78 -0.209893 4 S s
Vector 22 Occ=0.000000D+00 E= 1.098604D-01
MO Center= 1.3D+00, 8.8D-01, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.566647 5 H s 94 2.392985 4 S s
66 -1.138569 3 H s 96 0.935827 4 S py
49 0.778792 2 C s 22 -0.447729 1 Cl s
52 0.361107 2 C pz 51 0.215387 2 C py
45 0.208320 2 C s 93 -0.196345 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.274057D-01
MO Center= 1.0D+00, 1.2D-01, 6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.379727 2 C s 94 -3.421215 4 S s
66 -2.925048 3 H s 111 1.444874 5 H s
22 -1.253445 1 Cl s 51 1.152401 2 C py
96 -0.891634 4 S py 97 -0.867339 4 S pz
23 -0.593207 1 Cl px 52 -0.544524 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.400865D-01
MO Center= -1.2D+00, 5.7D-01, 9.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.066038 3 H s 22 -1.811244 1 Cl s
50 -1.608830 2 C px 94 1.600203 4 S s
23 -1.280618 1 Cl px 111 -0.992685 5 H s
24 0.660571 1 Cl py 49 -0.430458 2 C s
96 0.353837 4 S py 95 0.335427 4 S px
Vector 25 Occ=0.000000D+00 E= 1.569045D-01
MO Center= 1.3D+00, -5.2D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.162197 2 C s 66 2.029302 3 H s
22 2.009489 1 Cl s 97 -1.756096 4 S pz
111 -1.715670 5 H s 95 1.192475 4 S px
51 -1.103075 2 C py 23 0.974387 1 Cl px
50 0.644090 2 C px 92 0.632323 4 S py
Vector 26 Occ=0.000000D+00 E= 1.676768D-01
MO Center= -4.8D-01, -1.0D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.552053 4 S s 95 -1.372358 4 S px
52 1.322748 2 C pz 66 -1.103545 3 H s
96 -1.107079 4 S py 49 -0.871419 2 C s
92 0.733068 4 S py 23 -0.691475 1 Cl px
51 0.581991 2 C py 111 0.463383 5 H s
Vector 27 Occ=0.000000D+00 E= 1.798930D-01
MO Center= 1.2D+00, -1.1D+00, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.197878 4 S s 97 3.781896 4 S pz
49 -2.943554 2 C s 66 -2.873118 3 H s
111 2.073759 5 H s 52 1.986271 2 C pz
96 -1.249798 4 S py 51 1.206531 2 C py
50 -0.863999 2 C px 22 -0.632285 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.977310D-01
MO Center= 4.4D-01, -5.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.519586 4 S s 49 4.379568 2 C s
52 -2.064703 2 C pz 22 -1.911320 1 Cl s
96 -1.823698 4 S py 66 1.336757 3 H s
110 1.013777 5 H s 51 0.952201 2 C py
97 -0.798788 4 S pz 50 -0.641799 2 C px
Vector 29 Occ=0.000000D+00 E= 2.095184D-01
MO Center= -8.7D-01, 1.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.195662 2 C s 111 -2.046691 5 H s
22 -1.562082 1 Cl s 94 1.231959 4 S s
23 -1.209155 1 Cl px 50 -1.061980 2 C px
95 1.057857 4 S px 25 1.046948 1 Cl pz
96 0.928066 4 S py 78 -0.773592 4 S s
Vector 30 Occ=0.000000D+00 E= 2.119339D-01
MO Center= -1.3D+00, 2.9D-02, 6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.665893 2 C s 24 1.299714 1 Cl py
95 0.991160 4 S px 94 -0.956086 4 S s
111 -0.904149 5 H s 25 -0.842742 1 Cl pz
97 -0.797170 4 S pz 23 -0.717109 1 Cl px
22 -0.693637 1 Cl s 20 -0.644937 1 Cl py
Vector 31 Occ=0.000000D+00 E= 2.166379D-01
MO Center= -7.9D-01, 6.0D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.505298 5 H s 94 -1.409436 4 S s
66 -1.178188 3 H s 96 -1.176259 4 S py
24 1.133365 1 Cl py 23 0.873747 1 Cl px
97 0.846829 4 S pz 25 0.755499 1 Cl pz
78 0.619676 4 S s 92 0.529932 4 S py
Vector 32 Occ=0.000000D+00 E= 2.271379D-01
MO Center= 4.3D-01, -2.5D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.211004 2 C s 94 -8.540336 4 S s
22 -3.887751 1 Cl s 111 3.272523 5 H s
96 -2.642100 4 S py 52 -2.490647 2 C pz
51 2.337345 2 C py 23 -1.445424 1 Cl px
50 -1.405137 2 C px 95 1.084272 4 S px
Vector 33 Occ=0.000000D+00 E= 2.351949D-01
MO Center= 5.3D-01, -5.8D-01, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.215802 4 S s 52 3.214247 2 C pz
111 -2.251495 5 H s 66 -2.049712 3 H s
50 -1.846350 2 C px 93 1.525437 4 S pz
51 1.499095 2 C py 22 -1.425211 1 Cl s
49 -1.420748 2 C s 96 1.133973 4 S py
Vector 34 Occ=0.000000D+00 E= 2.492074D-01
MO Center= 1.4D-01, -5.7D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.319149 2 C s 94 -8.576409 4 S s
111 2.475933 5 H s 96 -2.389365 4 S py
66 -2.174386 3 H s 51 2.034465 2 C py
50 1.999788 2 C px 97 -1.859457 4 S pz
23 -1.253175 1 Cl px 110 1.179953 5 H s
Vector 35 Occ=0.000000D+00 E= 2.523103D-01
MO Center= -4.7D-01, -5.3D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.803104 2 C s 94 -4.825210 4 S s
22 -2.753951 1 Cl s 50 -2.664364 2 C px
66 2.099011 3 H s 95 1.724265 4 S px
25 -1.666652 1 Cl pz 97 -1.065094 4 S pz
110 0.988907 5 H s 23 -0.932043 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.785327D-01
MO Center= 4.0D-01, -8.3D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.272008 4 S s 66 -5.083435 3 H s
97 4.674727 4 S pz 51 4.423690 2 C py
52 4.386407 2 C pz 49 -2.776574 2 C s
111 2.664759 5 H s 96 -1.938567 4 S py
93 -1.422649 4 S pz 95 -1.147132 4 S px
Vector 37 Occ=0.000000D+00 E= 2.835043D-01
MO Center= 9.8D-01, -1.5D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.177949 2 C s 94 -8.599639 4 S s
66 -4.250705 3 H s 22 -3.088669 1 Cl s
52 -2.395890 2 C pz 97 -1.867451 4 S pz
51 1.554078 2 C py 93 -1.363038 4 S pz
45 -0.966603 2 C s 23 -0.917817 1 Cl px
Vector 38 Occ=0.000000D+00 E= 3.149784D-01
MO Center= -7.5D-01, -2.6D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.095384 1 Cl s 94 -8.808905 4 S s
50 5.215880 2 C px 49 -4.948799 2 C s
23 3.934732 1 Cl px 52 -2.681873 2 C pz
97 -2.357718 4 S pz 51 -2.343686 2 C py
24 -1.864135 1 Cl py 66 1.321060 3 H s
Vector 39 Occ=0.000000D+00 E= 3.393707D-01
MO Center= 6.4D-01, 1.0D-02, 4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.242897 2 C s 94 -8.633497 4 S s
65 -4.961601 3 H s 22 -4.656028 1 Cl s
52 -2.689714 2 C pz 51 2.650096 2 C py
97 -2.348982 4 S pz 45 1.632166 2 C s
47 1.376924 2 C py 23 -1.278598 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.525019D-01
MO Center= 7.2D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.093104 2 C s 92 2.187205 4 S py
22 -2.024385 1 Cl s 93 1.977237 4 S pz
96 -1.510858 4 S py 65 -1.327789 3 H s
97 -1.192061 4 S pz 51 1.163549 2 C py
78 0.823655 4 S s 45 -0.778967 2 C s
Vector 41 Occ=0.000000D+00 E= 4.586011D-01
MO Center= 6.8D-01, -1.0D+00, -8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.370032 4 S s 96 2.518915 4 S py
92 -2.149140 4 S py 49 -1.938826 2 C s
93 1.911425 4 S pz 111 -1.496619 5 H s
52 1.374679 2 C pz 97 -0.791106 4 S pz
110 -0.573454 5 H s 89 0.535788 4 S py
Vector 42 Occ=0.000000D+00 E= 4.662606D-01
MO Center= 8.1D-01, -7.8D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.633274 4 S px 95 -1.839472 4 S px
94 -1.390085 4 S s 88 -0.920148 4 S px
66 0.847972 3 H s 97 -0.772455 4 S pz
50 0.688874 2 C px 22 0.655707 1 Cl s
65 -0.557407 3 H s 93 0.550463 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.991143D-01
MO Center= -3.9D-02, -2.3D-01, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.828115 5 H s 19 1.010721 1 Cl px
66 0.980784 3 H s 23 -0.858540 1 Cl px
92 -0.825665 4 S py 94 -0.690766 4 S s
22 -0.642440 1 Cl s 91 -0.604940 4 S px
50 -0.571599 2 C px 6 0.528088 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.044337D-01
MO Center= 6.0D-01, -3.5D-01, -6.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.671632 1 Cl s 110 2.099845 5 H s
94 -1.940828 4 S s 49 -1.595646 2 C s
50 1.410626 2 C px 92 -0.748591 4 S py
97 -0.691837 4 S pz 23 0.601819 1 Cl px
93 0.565630 4 S pz 109 -0.455589 5 H s
Vector 45 Occ=0.000000D+00 E= 5.265877D-01
MO Center= 9.9D-02, -2.5D-03, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.764086 2 C s 22 -3.993679 1 Cl s
94 -3.587667 4 S s 65 -2.755818 3 H s
110 -2.406185 5 H s 51 2.297390 2 C py
66 -2.306975 3 H s 93 -1.872690 4 S pz
23 -1.762551 1 Cl px 111 1.571988 5 H s
Vector 46 Occ=0.000000D+00 E= 5.427205D-01
MO Center= 1.6D-01, -5.2D-01, -4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.387686 2 C s 94 -2.027557 4 S s
110 1.573313 5 H s 22 -1.490494 1 Cl s
51 1.217517 2 C py 19 -1.050144 1 Cl px
92 -1.025558 4 S py 65 -0.931936 3 H s
93 0.844620 4 S pz 97 -0.793699 4 S pz
Vector 47 Occ=0.000000D+00 E= 5.651210D-01
MO Center= -7.1D-01, 1.8D-01, 4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.524749 2 C s 94 -3.041499 4 S s
22 -2.257899 1 Cl s 51 2.101080 2 C py
66 -1.818893 3 H s 65 -1.762228 3 H s
111 1.746467 5 H s 93 -1.678353 4 S pz
110 -1.355967 5 H s 96 -1.261199 4 S py
Vector 48 Occ=0.000000D+00 E= 5.718169D-01
MO Center= -1.1D+00, -1.6D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.196571 2 C s 19 1.758274 1 Cl px
45 -1.556333 2 C s 94 -1.313677 4 S s
23 -1.192223 1 Cl px 51 1.034229 2 C py
93 0.835689 4 S pz 110 0.830752 5 H s
65 -0.807425 3 H s 97 -0.768373 4 S pz
Vector 49 Occ=0.000000D+00 E= 5.921910D-01
MO Center= -1.1D+00, 3.0D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.266498 2 C s 94 -1.734603 4 S s
48 1.569076 2 C pz 52 -1.560232 2 C pz
21 -1.285219 1 Cl pz 25 1.236387 1 Cl pz
78 1.104065 4 S s 97 -1.029122 4 S pz
93 0.887439 4 S pz 19 -0.866728 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.126431D-01
MO Center= -1.3D+00, 2.4D-01, 8.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.002717 1 Cl py 49 1.561769 2 C s
24 -1.182007 1 Cl py 17 -0.885027 1 Cl py
22 -0.777188 1 Cl s 23 -0.589158 1 Cl px
46 -0.507068 2 C px 51 0.475059 2 C py
78 -0.414257 4 S s 110 0.401730 5 H s
Vector 51 Occ=0.000000D+00 E= 6.196461D-01
MO Center= -1.1D+00, 1.3D-01, 7.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.501761 4 S s 45 0.991715 2 C s
65 -0.977038 3 H s 21 -0.939483 1 Cl pz
52 0.872550 2 C pz 66 -0.832990 3 H s
49 -0.776946 2 C s 51 0.738258 2 C py
97 0.679332 4 S pz 20 0.643967 1 Cl py
Vector 52 Occ=0.000000D+00 E= 6.249584D-01
MO Center= -1.0D+00, -2.9D-02, 5.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.654744 5 H s 110 1.565213 5 H s
21 1.371370 1 Cl pz 93 1.246342 4 S pz
66 1.206929 3 H s 97 -1.063643 4 S pz
25 -0.897243 1 Cl pz 92 -0.812730 4 S py
96 0.710430 4 S py 46 -0.636943 2 C px
Vector 53 Occ=0.000000D+00 E= 6.504938D-01
MO Center= -5.9D-01, -1.7D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.737882 4 S s 22 -2.369499 1 Cl s
49 2.335657 2 C s 46 -1.309443 2 C px
19 -1.245154 1 Cl px 111 -1.180733 5 H s
65 -1.117491 3 H s 66 -0.951223 3 H s
51 0.897859 2 C py 93 0.832475 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.823223D-01
MO Center= 2.1D-01, -2.1D-01, 8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.427237 2 C s 65 -2.884791 3 H s
94 -2.811033 4 S s 45 1.993856 2 C s
51 1.845692 2 C py 66 -1.745700 3 H s
22 -1.614855 1 Cl s 48 -1.378074 2 C pz
93 -1.311092 4 S pz 78 -1.209249 4 S s
Vector 55 Occ=0.000000D+00 E= 7.184698D-01
MO Center= 4.4D-01, -1.5D-01, 6.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.548918 4 S s 49 4.246751 2 C s
65 -2.622384 3 H s 78 2.087665 4 S s
47 1.692715 2 C py 48 1.537603 2 C pz
66 1.464108 3 H s 52 -1.455539 2 C pz
45 1.391549 2 C s 97 -1.351175 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.355914D-01
MO Center= 6.2D-01, -9.5D-02, 6.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.452290 2 C s 65 -4.010267 3 H s
45 2.180955 2 C s 46 2.043256 2 C px
94 -1.634743 4 S s 47 1.375732 2 C py
22 -1.357465 1 Cl s 48 1.346885 2 C pz
52 -1.275858 2 C pz 78 -1.216377 4 S s
Vector 57 Occ=0.000000D+00 E= 7.761438D-01
MO Center= -5.3D-01, -1.8D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.646498 4 S s 48 1.493208 2 C pz
46 -1.442075 2 C px 22 -1.352145 1 Cl s
93 1.045531 4 S pz 19 -0.884904 1 Cl px
21 -0.853027 1 Cl pz 47 0.670838 2 C py
66 0.643766 3 H s 25 0.607107 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.218955D-01
MO Center= 3.8D-01, -1.1D+00, 5.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.847759 2 C s 22 -2.618712 1 Cl s
78 -2.138098 4 S s 94 -1.780629 4 S s
47 1.738876 2 C py 97 -1.654687 4 S pz
111 -1.308145 5 H s 92 -1.254194 4 S py
96 1.237884 4 S py 48 -0.991972 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.352194D-01
MO Center= -6.4D-01, -1.1D-01, 7.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.224016 1 Cl s 94 -2.001133 4 S s
50 1.866325 2 C px 45 -1.409721 2 C s
46 -1.108598 2 C px 78 1.035596 4 S s
6 -0.925200 1 Cl s 97 -0.929650 4 S pz
52 -0.726747 2 C pz 19 0.665537 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.659452D-01
MO Center= 3.9D-01, -3.6D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.703280 4 S s 94 -2.427420 4 S s
47 2.067031 2 C py 66 1.833397 3 H s
64 -1.618749 3 H s 48 1.531049 2 C pz
77 -1.249876 4 S s 51 -1.200242 2 C py
109 -0.941392 5 H s 45 0.890190 2 C s
Vector 61 Occ=0.000000D+00 E= 8.911649D-01
MO Center= 6.5D-01, 6.9D-02, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.346885 4 S s 65 -1.004125 3 H s
45 0.911960 2 C s 47 0.698015 2 C py
117 -0.654508 5 H pz 22 -0.605087 1 Cl s
93 0.565974 4 S pz 109 0.556857 5 H s
78 -0.542887 4 S s 92 -0.541170 4 S py
Vector 62 Occ=0.000000D+00 E= 9.231820D-01
MO Center= 5.1D-01, 1.4D-02, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.490949 4 S s 78 -1.514007 4 S s
45 1.405310 2 C s 46 1.063900 2 C px
22 -0.952476 1 Cl s 49 -0.838756 2 C s
115 0.821392 5 H px 50 -0.674710 2 C px
96 0.648050 4 S py 52 0.630153 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.623647D-01
MO Center= 6.9D-01, -6.5D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.817475 2 C s 78 -2.920984 4 S s
94 -1.808161 4 S s 77 1.499521 4 S s
52 -1.222247 2 C pz 110 0.822412 5 H s
111 -0.811831 5 H s 65 -0.781317 3 H s
92 -0.685773 4 S py 66 -0.668569 3 H s
Vector 64 Occ=0.000000D+00 E= 9.790889D-01
MO Center= 3.7D-01, -2.1D-02, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.767665 2 C s 45 -1.734890 2 C s
78 1.591115 4 S s 94 -1.558825 4 S s
64 0.976440 3 H s 46 -0.791254 2 C px
115 0.793031 5 H px 51 0.742673 2 C py
66 -0.731487 3 H s 77 -0.721428 4 S s
Vector 65 Occ=0.000000D+00 E= 1.057595D+00
MO Center= 5.2D-01, -3.7D-01, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.832518 2 C s 45 -4.339496 2 C s
94 -3.039467 4 S s 78 2.261482 4 S s
64 1.819010 3 H s 22 -1.759940 1 Cl s
51 1.286399 2 C py 66 -1.252528 3 H s
92 1.194803 4 S py 97 -1.107830 4 S pz
Vector 66 Occ=0.000000D+00 E= 1.072158D+00
MO Center= -5.3D-02, -3.3D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -3.937164 2 C s 22 3.851165 1 Cl s
94 -3.410891 4 S s 78 2.756682 4 S s
48 1.458760 2 C pz 97 -1.416199 4 S pz
50 1.389623 2 C px 23 1.149889 1 Cl px
6 -1.129176 1 Cl s 41 1.127951 2 C s
Vector 67 Occ=0.000000D+00 E= 1.196713D+00
MO Center= -5.5D-03, -2.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.366517 1 Cl s 22 -1.356280 1 Cl s
48 1.130256 2 C pz 5 -0.911931 1 Cl s
46 0.736178 2 C px 45 -0.722124 2 C s
50 -0.685355 2 C px 47 -0.678747 2 C py
78 0.659372 4 S s 59 0.618459 2 C d -1
Vector 68 Occ=0.000000D+00 E= 1.234684D+00
MO Center= -2.0D-01, -2.1D-01, 6.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.824662 2 C s 22 -2.545361 1 Cl s
64 2.159647 3 H s 45 -1.900395 2 C s
6 1.693811 1 Cl s 5 -1.549930 1 Cl s
23 -1.142876 1 Cl px 58 -0.978932 2 C d -2
46 -0.849145 2 C px 51 0.822634 2 C py
Vector 69 Occ=0.000000D+00 E= 1.292119D+00
MO Center= 3.5D-01, -2.2D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.379059 2 C s 45 2.072476 2 C s
22 -1.515064 1 Cl s 78 -1.348717 4 S s
47 1.114309 2 C py 65 -1.108134 3 H s
61 1.052370 2 C d 1 62 -0.930056 2 C d 2
48 -0.851606 2 C pz 72 0.849133 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.339762D+00
MO Center= 3.1D-01, -3.5D-02, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.774020 2 C s 78 -2.343325 4 S s
6 -1.678912 1 Cl s 65 -1.414488 3 H s
49 1.143406 2 C s 89 -1.126739 4 S py
72 1.118646 3 H pz 116 -1.039940 5 H py
48 -0.999026 2 C pz 110 0.956564 5 H s
Vector 71 Occ=0.000000D+00 E= 1.387927D+00
MO Center= 1.2D-01, -4.3D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.314238 2 C s 78 -3.441605 4 S s
48 -2.454547 2 C pz 90 -1.928571 4 S pz
6 -1.530114 1 Cl s 60 1.535847 2 C d 0
93 -1.302099 4 S pz 65 -0.975769 3 H s
66 -0.907766 3 H s 97 0.908560 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.426579D+00
MO Center= 6.5D-01, 1.4D-01, -9.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.885338 2 C s 110 -2.301099 5 H s
78 2.257308 4 S s 116 1.961132 5 H py
94 -1.627768 4 S s 109 -1.568515 5 H s
89 1.420502 4 S py 6 -1.339263 1 Cl s
45 1.283636 2 C s 104 -1.103206 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.467568D+00
MO Center= -1.4D-01, -3.0D-01, 7.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.589540 1 Cl s 46 3.008005 2 C px
48 -2.727462 2 C pz 78 -2.232162 4 S s
94 1.915319 4 S s 22 -1.729112 1 Cl s
47 -1.731465 2 C py 19 1.565968 1 Cl px
90 -1.533275 4 S pz 60 1.511352 2 C d 0
Vector 74 Occ=0.000000D+00 E= 1.617030D+00
MO Center= 6.5D-01, 6.1D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.444875 2 C s 64 -4.354967 3 H s
65 -3.741861 3 H s 45 3.273061 2 C s
47 2.320060 2 C py 94 -2.330140 4 S s
71 2.175523 3 H py 46 1.852248 2 C px
22 -1.831127 1 Cl s 48 1.822112 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837715D+00
MO Center= 7.6D-01, -7.6D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.028502 4 S px 85 -1.697039 4 S px
91 -1.231767 4 S px 49 0.666371 2 C s
90 0.664905 4 S pz 66 -0.636006 3 H s
95 0.632441 4 S px 87 -0.592920 4 S pz
46 -0.510093 2 C px 93 -0.510973 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.897847D+00
MO Center= 7.5D-01, -9.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.914909 4 S py 78 1.987684 4 S s
86 -1.854738 4 S py 92 -1.120288 4 S py
109 -1.115277 5 H s 45 -0.994163 2 C s
48 0.995216 2 C pz 94 -0.825567 4 S s
116 0.570119 5 H py 96 0.506780 4 S py
Vector 77 Occ=0.000000D+00 E= 2.052104D+00
MO Center= 7.4D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.389047 4 S pz 94 -2.636906 4 S s
45 -2.240274 2 C s 78 1.878507 4 S s
48 1.725274 2 C pz 87 -1.724823 4 S pz
49 1.459243 2 C s 88 -1.117736 4 S px
52 -1.099969 2 C pz 109 0.777096 5 H s
Vector 78 Occ=0.000000D+00 E= 2.305631D+00
MO Center= 5.0D-01, -6.4D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.979720 4 S d -2 103 -0.718919 4 S d -2
64 -0.627882 3 H s 49 -0.600175 2 C s
15 -0.420647 1 Cl pz 18 0.408178 1 Cl pz
94 0.395020 4 S s 66 0.349730 3 H s
65 0.327613 3 H s 99 0.307932 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.336178D+00
MO Center= 2.2D-01, -5.6D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.512340 4 S s 102 0.895496 4 S d 2
107 -0.860172 4 S d 2 17 -0.853090 1 Cl py
14 0.822278 1 Cl py 109 -0.791287 5 H s
45 -0.774461 2 C s 89 0.690058 4 S py
20 0.514556 1 Cl py 48 0.495513 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.352282D+00
MO Center= 2.8D-01, -5.8D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.863095 4 S d 1 18 -0.834141 1 Cl pz
15 0.800210 1 Cl pz 106 -0.767228 4 S d 1
78 -0.572402 4 S s 21 0.525226 1 Cl pz
45 0.401834 2 C s 100 -0.354365 4 S d 0
9 -0.319389 1 Cl pz 25 -0.319218 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.411384D+00
MO Center= -1.0D+00, -7.9D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.737858 1 Cl py 14 1.582919 1 Cl py
20 1.003183 1 Cl py 78 -0.796326 4 S s
18 0.686898 1 Cl pz 15 -0.628674 1 Cl pz
8 -0.618788 1 Cl py 45 0.605414 2 C s
24 -0.517612 1 Cl py 94 -0.435410 4 S s
Vector 82 Occ=0.000000D+00 E= 2.425458D+00
MO Center= -2.3D-01, -2.9D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.096405 1 Cl pz 15 0.998312 1 Cl pz
94 -0.901090 4 S s 104 -0.749365 4 S d -1
49 0.703359 2 C s 21 0.680786 1 Cl pz
109 -0.656707 5 H s 99 0.642377 4 S d -1
16 -0.636899 1 Cl px 45 0.579924 2 C s
Vector 83 Occ=0.000000D+00 E= 2.432330D+00
MO Center= -4.1D-01, -2.6D-01, -8.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.076957 1 Cl pz 16 1.014072 1 Cl px
109 -1.004083 5 H s 15 -0.969537 1 Cl pz
104 -0.910172 4 S d -1 13 -0.860441 1 Cl px
99 0.685564 4 S d -1 21 -0.637772 1 Cl pz
19 -0.454164 1 Cl px 9 0.376604 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.491442D+00
MO Center= -1.3D+00, 6.9D-02, 6.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.269391 1 Cl px 13 -1.027754 1 Cl px
46 0.922477 2 C px 28 -0.795012 1 Cl d 0
64 -0.708196 3 H s 6 0.515960 1 Cl s
19 -0.517144 1 Cl px 50 -0.512974 2 C px
33 0.485037 1 Cl d 0 45 0.459385 2 C s
Vector 85 Occ=0.000000D+00 E= 2.496106D+00
MO Center= -1.4D+00, 1.2D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.101583 2 C s 27 -0.974704 1 Cl d -1
94 -0.892634 4 S s 22 -0.754298 1 Cl s
65 -0.684487 3 H s 32 0.638238 1 Cl d -1
51 0.429034 2 C py 29 0.375429 1 Cl d 1
64 0.324975 3 H s 16 0.309231 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.512378D+00
MO Center= -4.7D-01, -2.3D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.036990 2 C px 90 -1.025021 4 S pz
94 1.019932 4 S s 16 0.960627 1 Cl px
105 -0.952369 4 S d 0 45 0.935017 2 C s
13 -0.749073 1 Cl px 22 -0.745921 1 Cl s
18 -0.697905 1 Cl pz 100 0.684964 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.589537D+00
MO Center= -2.5D-01, -2.2D-01, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.875777 5 H s 90 1.750123 4 S pz
94 1.157538 4 S s 45 -1.063135 2 C s
105 0.932443 4 S d 0 89 -0.873697 4 S py
48 0.830396 2 C pz 64 -0.788981 3 H s
107 0.713211 4 S d 2 22 -0.708502 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.605268D+00
MO Center= -1.4D+00, 1.1D-01, 7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.486182 2 C s 94 -0.867447 4 S s
26 0.786426 1 Cl d -2 47 0.767058 2 C py
30 0.722413 1 Cl d 2 31 -0.632854 1 Cl d -2
35 -0.592879 1 Cl d 2 22 -0.405392 1 Cl s
65 -0.391119 3 H s 45 0.352853 2 C s
Vector 89 Occ=0.000000D+00 E= 2.623040D+00
MO Center= -1.2D+00, 3.7D-02, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.359011 2 C s 48 1.239858 2 C pz
78 1.046327 4 S s 29 -0.930742 1 Cl d 1
90 0.805654 4 S pz 34 0.779580 1 Cl d 1
66 0.738543 3 H s 22 0.603456 1 Cl s
45 -0.588124 2 C s 64 -0.579069 3 H s
Vector 90 Occ=0.000000D+00 E= 2.709742D+00
MO Center= -7.1D-01, -8.0D-02, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.631579 2 C s 45 1.578846 2 C s
46 -1.194230 2 C px 6 -1.151610 1 Cl s
90 -0.869972 4 S pz 22 -0.860833 1 Cl s
109 -0.858903 5 H s 19 -0.797267 1 Cl px
64 0.752516 3 H s 65 -0.599468 3 H s
Vector 91 Occ=0.000000D+00 E= 2.749764D+00
MO Center= 7.3D-01, 1.2D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.761617 5 H s 78 -2.414515 4 S s
45 2.176220 2 C s 94 1.470478 4 S s
108 -1.416877 5 H s 110 -1.245586 5 H s
48 -0.988977 2 C pz 64 -0.969978 3 H s
89 -0.947322 4 S py 96 0.725904 4 S py
Vector 92 Occ=0.000000D+00 E= 2.851382D+00
MO Center= 5.7D-01, 9.1D-02, 6.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.992426 3 H s 45 -3.271612 2 C s
49 2.564400 2 C s 47 -1.622517 2 C py
63 -1.413042 3 H s 109 1.297613 5 H s
51 1.110587 2 C py 66 -1.095027 3 H s
71 -0.940064 3 H py 90 0.849164 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.062442D+00
MO Center= 2.1D-01, -4.5D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.058605 2 C s 49 -2.577867 2 C s
64 -2.366159 3 H s 78 -2.250696 4 S s
90 -1.953867 4 S pz 94 1.830638 4 S s
43 1.466907 2 C py 6 -1.106914 1 Cl s
44 -1.068464 2 C pz 16 -0.842676 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.257088D+00
MO Center= -5.0D-02, -3.4D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.501881 1 Cl s 42 1.489859 2 C px
16 1.348417 1 Cl px 64 -1.117117 3 H s
38 -0.947335 2 C px 46 0.927939 2 C px
13 -0.832874 1 Cl px 78 -0.790239 4 S s
90 -0.760352 4 S pz 62 -0.592743 2 C d 2
Vector 95 Occ=0.000000D+00 E= 3.312616D+00
MO Center= 3.3D-01, -3.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.437155 3 H s 45 -1.116933 2 C s
44 -0.849957 2 C pz 49 0.825084 2 C s
43 -0.774933 2 C py 59 -0.668083 2 C d -1
58 -0.654980 2 C d -2 61 0.574399 2 C d 1
47 -0.552823 2 C py 54 0.519849 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.436136D+00
MO Center= 3.0D-01, -3.9D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.146272 3 H s 43 -1.659633 2 C py
44 -1.642789 2 C pz 45 -1.246070 2 C s
71 -1.216322 3 H py 42 -1.190756 2 C px
65 1.004155 3 H s 90 -0.874718 4 S pz
40 0.816042 2 C pz 39 0.769276 2 C py
Vector 97 Occ=0.000000D+00 E= 3.496845D+00
MO Center= 2.7D-01, -4.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.506832 2 C s 64 2.010544 3 H s
58 -0.863316 2 C d -2 45 -0.785996 2 C s
48 -0.754897 2 C pz 66 -0.693432 3 H s
22 -0.686065 1 Cl s 43 -0.678125 2 C py
94 -0.675546 4 S s 47 -0.661300 2 C py
Vector 98 Occ=0.000000D+00 E= 3.534718D+00
MO Center= 1.4D-01, -4.6D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.114732 3 H s 49 1.007902 2 C s
57 -0.868642 2 C d 2 90 -0.767890 4 S pz
62 0.698783 2 C d 2 44 -0.683256 2 C pz
16 0.603567 1 Cl px 43 -0.569445 2 C py
48 -0.553806 2 C pz 6 0.525320 1 Cl s
Vector 99 Occ=0.000000D+00 E= 3.573950D+00
MO Center= 2.3D-01, -5.2D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.232609 3 H s 56 0.959255 2 C d 1
45 -0.705633 2 C s 61 -0.642370 2 C d 1
59 -0.593735 2 C d -1 46 -0.578071 2 C px
54 0.559725 2 C d -1 48 -0.518233 2 C pz
43 -0.487268 2 C py 49 -0.415586 2 C s
Vector 100 Occ=0.000000D+00 E= 3.707499D+00
MO Center= 2.7D-01, -5.0D-01, 7.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.635340 4 S s 48 1.290145 2 C pz
6 -1.247286 1 Cl s 60 -1.179038 2 C d 0
46 -1.116485 2 C px 55 0.963587 2 C d 0
94 -0.892218 4 S s 47 0.756825 2 C py
16 -0.685639 1 Cl px 64 -0.683148 3 H s
Vector 101 Occ=0.000000D+00 E= 3.863801D+00
MO Center= 9.3D-01, 4.8D-01, -1.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.175229 5 H px 115 -0.762143 5 H px
114 0.406075 5 H pz 22 -0.349309 1 Cl s
117 -0.264664 5 H pz 91 0.259937 4 S px
49 0.186512 2 C s 45 -0.168531 2 C s
46 -0.168782 2 C px 50 -0.163929 2 C px
Vector 102 Occ=0.000000D+00 E= 3.916180D+00
MO Center= 9.0D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.121380 2 C s 114 0.833567 5 H pz
113 0.792705 5 H py 22 -0.786699 1 Cl s
116 -0.643835 5 H py 78 -0.532667 4 S s
117 -0.488870 5 H pz 65 -0.482273 3 H s
51 0.413921 2 C py 94 0.378910 4 S s
Vector 103 Occ=0.000000D+00 E= 4.031095D+00
MO Center= 8.8D-01, 4.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.716359 4 S s 116 1.013578 5 H py
113 -0.974231 5 H py 110 -0.908612 5 H s
117 -0.626333 5 H pz 114 0.621217 5 H pz
48 0.608044 2 C pz 89 0.583582 4 S py
45 -0.545985 2 C s 69 0.478170 3 H pz
Vector 104 Occ=0.000000D+00 E= 4.103721D+00
MO Center= 7.1D-01, 1.6D-01, 1.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.483695 2 C s 67 -0.944750 3 H px
70 0.926379 3 H px 94 -0.831106 4 S s
68 0.663937 3 H py 47 0.597691 2 C py
46 -0.452908 2 C px 65 -0.455086 3 H s
71 -0.442921 3 H py 62 -0.423613 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.145992D+00
MO Center= 7.5D-01, 2.2D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.715538 2 C s 22 -1.367951 1 Cl s
72 0.969174 3 H pz 69 -0.931155 3 H pz
65 -0.715377 3 H s 110 -0.658997 5 H s
114 0.540513 5 H pz 94 -0.534851 4 S s
117 -0.526638 5 H pz 51 0.491494 2 C py
Vector 106 Occ=0.000000D+00 E= 4.840428D+00
MO Center= 6.1D-01, 1.4D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.425861 2 C s 65 -1.602392 3 H s
45 1.082034 2 C s 94 -1.030200 4 S s
68 -0.936529 3 H py 22 -0.796315 1 Cl s
67 -0.620852 3 H px 69 -0.570966 3 H pz
71 0.543974 3 H py 47 0.536477 2 C py
Vector 107 Occ=0.000000D+00 E= 7.939647D+00
MO Center= 7.7D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.001581 4 S s 75 -2.549966 4 S s
77 -1.843789 4 S s 78 0.815415 4 S s
49 -0.756948 2 C s 111 0.480801 5 H s
74 0.453137 4 S s 94 -0.421187 4 S s
64 0.334615 3 H s 96 -0.335276 4 S py
Vector 108 Occ=0.000000D+00 E= 9.782228D+00
MO Center= -1.6D+00, 1.8D-01, 8.4D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180196 1 Cl s 3 -2.671553 1 Cl s
5 -2.046104 1 Cl s 6 1.717928 1 Cl s
22 -1.405311 1 Cl s 94 0.832236 4 S s
45 -0.672257 2 C s 50 -0.585980 2 C px
23 -0.581097 1 Cl px 2 0.480570 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728291D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.297893 4 S px 79 -1.139648 4 S px
85 -0.907446 4 S px 88 0.586250 4 S px
84 0.468238 4 S pz 81 -0.411133 4 S pz
87 -0.327884 4 S pz 91 -0.328272 4 S px
49 0.243260 2 C s 90 0.212527 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734234D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385921 4 S py 80 -1.211132 4 S py
86 -1.007127 4 S py 89 0.809283 4 S py
78 0.370582 4 S s 92 -0.309289 4 S py
45 -0.285761 2 C s 109 -0.256937 5 H s
96 0.172790 4 S py 49 -0.154573 2 C s
Vector 111 Occ=0.000000D+00 E= 1.753831D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.327619 4 S pz 90 1.186925 4 S pz
81 -1.142605 4 S pz 87 -1.074510 4 S pz
45 -1.031199 2 C s 94 -0.817966 4 S s
78 0.752335 4 S s 49 0.548233 2 C s
48 0.541137 2 C pz 82 -0.477423 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356882D+01
MO Center= 2.5D-01, -5.4D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205321 2 C s 36 2.030542 2 C s
41 0.666881 2 C s 49 0.638406 2 C s
64 -0.604423 3 H s 94 -0.436654 4 S s
48 0.230616 2 C pz 43 0.224332 2 C py
46 0.220610 2 C px 71 0.216126 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586102D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.064178 1 Cl py 8 3.034808 1 Cl py
14 -2.157069 1 Cl py 12 -1.335007 1 Cl pz
9 -1.322182 1 Cl pz 17 1.128244 1 Cl py
15 0.939516 1 Cl pz 10 0.825768 1 Cl px
7 0.817823 1 Cl px 13 -0.581376 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592434D+01
MO Center= -1.6D+00, 1.7D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.146982 1 Cl pz 9 3.118607 1 Cl pz
15 -2.225540 1 Cl pz 18 1.181976 1 Cl pz
11 1.152976 1 Cl py 8 1.142563 1 Cl py
14 -0.815219 1 Cl py 10 0.810321 1 Cl px
7 0.803114 1 Cl px 13 -0.574249 1 Cl px
Vector 115 Occ=0.000000D+00 E= 2.667686D+01
MO Center= -1.5D+00, 1.7D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.307534 1 Cl px 10 3.313951 1 Cl px
13 -2.490476 1 Cl px 16 1.594107 1 Cl px
8 -1.088866 1 Cl py 11 -1.090933 1 Cl py
14 0.820337 1 Cl py 6 0.777816 1 Cl s
45 -0.614699 2 C s 46 0.543793 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884464D+02
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880465 4 S s 73 -1.538450 4 S s
75 -1.363634 4 S s 76 0.906664 4 S s
77 -0.400250 4 S s 78 0.192262 4 S s
49 -0.175042 2 C s 111 0.105254 5 H s
94 -0.101817 4 S s 22 0.080877 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150793D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918312 1 Cl s 1 -1.542226 1 Cl s
3 -1.454765 1 Cl s 4 0.992409 1 Cl s
5 -0.462623 1 Cl s 6 0.381057 1 Cl s
22 -0.321149 1 Cl s 94 0.189531 4 S s
45 -0.145433 2 C s 50 -0.135080 2 C px
center of mass
--------------
x = -0.58376862 y = -0.56581355 z = 0.18556698
moments of inertia (a.u.)
------------------
277.875463125720 132.353221078624 229.462661327745
132.353221078624 570.447020182333 -89.335884812595
229.462661327745 -89.335884812595 411.218122688173
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.553423 10.563778 10.563778 -20.574134
1 0 1 0 1.088329 11.734428 11.734428 -22.380526
1 0 0 1 -0.433488 -3.398838 -3.398838 6.364189
2 2 0 0 -33.996429 -111.098787 -111.098787 188.201145
2 1 1 0 2.208600 26.702675 26.702675 -51.196751
2 1 0 1 2.973409 60.397788 60.397788 -117.822168
2 0 2 0 -31.390336 -37.260144 -37.260144 43.129952
2 0 1 1 0.627485 -19.415872 -19.415872 39.459229
2 0 0 2 -32.723845 -74.641596 -74.641596 116.559348
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000010 0.000001 -0.000000
2 C 0.466416 -1.036582 1.371457 0.000001 0.000005 0.000007
3 H 1.493893 0.524247 2.279209 0.000004 -0.000008 -0.000005
4 S 1.464063 -1.451923 -1.746470 0.000002 -0.000001 -0.000005
5 H 1.750296 0.894724 -3.003057 0.000003 0.000002 0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.62 |
----------------------------------------
| WALL | 0.00 | 4.62 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -897.31566669 -1.3D-08 0.00001 0.00000 0.00013 0.00029 448.4
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.94754 0.00001
2 Stretch 2 3 1.09935 -0.00000
3 Stretch 2 4 1.74623 0.00000
4 Stretch 4 5 1.41674 -0.00000
5 Bend 1 2 3 98.88390 0.00000
6 Bend 1 2 4 112.31024 0.00000
7 Bend 2 4 5 111.43685 -0.00000
8 Bend 3 2 4 110.97091 -0.00000
9 Torsion 1 2 4 5 66.77728 0.00000
10 Torsion 3 2 4 5 -42.85884 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -897.31566669 -1.3D-08 0.00001 0.00000 0.00013 0.00029 448.4
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.94754 0.00001
2 Stretch 2 3 1.09935 -0.00000
3 Stretch 2 4 1.74623 0.00000
4 Stretch 4 5 1.41674 -0.00000
5 Bend 1 2 3 98.88390 0.00000
6 Bend 1 2 4 112.31024 0.00000
7 Bend 2 4 5 111.43685 -0.00000
8 Bend 3 2 4 110.97091 -0.00000
9 Torsion 1 2 4 5 66.77728 0.00000
10 Torsion 3 2 4 5 -42.85884 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -1.55770559 0.17589724 0.83432017
2 C 6.0000 0.24681682 -0.54853556 0.72574376
3 H 1.0000 0.79053412 0.27741945 1.20610546
4 S 16.0000 0.77474872 -0.76832450 -0.92419233
5 H 1.0000 0.92621666 0.47346752 -1.58914950
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 123.8890282755
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-20.5741344381 -22.3805263026 6.3641892259
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 1.94754 0.24040
2 Stretch 2 3 1.09935 0.01733
3 Stretch 2 4 1.74623 0.03806
4 Stretch 4 5 1.41674 0.07517
5 Bend 1 2 3 98.88390 -15.53583
6 Bend 1 2 4 112.31024 -9.30864
7 Bend 2 4 5 111.43685 13.69679
8 Bend 3 2 4 110.97091 -12.99046
9 Torsion 1 2 4 5 66.77728 65.81868
10 Torsion 3 2 4 5 -42.85884 136.21286
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 Cl | 3.68031 | 1.94754
3 H | 2 C | 2.07748 | 1.09935
4 S | 2 C | 3.29989 | 1.74623
5 H | 4 S | 2.67725 | 1.41674
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 Cl | 2 C | 3 H | 98.88
1 Cl | 2 C | 4 S | 112.31
3 H | 2 C | 4 S | 110.97
2 C | 4 S | 5 H | 111.44
------------------------------------------------------------------------------
number of included internuclear angles: 4
==============================================================================
Task times cpu: 448.4s wall: 448.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 448.5
Time prior to 1st pass: 448.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253964
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.3156667123 -1.02D+03 3.34D-06 1.99D-09 449.2
d= 0,ls=0.0,diis 2 -897.3156667104 1.96D-09 2.31D-06 1.45D-08 449.9
Total DFT energy = -897.315666710378
One electron energy = -1493.216288015325
Coulomb energy = 531.805062326511
Exchange-Corr. energy = -59.793469297093
Nuclear repulsion energy = 123.889028275529
Numeric. integr. density = 42.000003633108
Total iterative time = 1.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004769D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653734 1 Cl s 1 0.411803 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.785591D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654015 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.725571D+00
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563347 2 C s 37 0.462716 2 C s
Vector 4 Occ=2.000000D+00 E=-8.968713D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610458 1 Cl s 3 0.496129 1 Cl s
2 -0.326369 1 Cl s 1 -0.121770 1 Cl s
5 0.062177 1 Cl s 6 -0.028559 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.488906D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593012 4 S s 75 0.515685 4 S s
74 -0.319538 4 S s 73 -0.119591 4 S s
77 0.057343 4 S s
Vector 6 Occ=2.000000D+00 E=-6.793807D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.137841 1 Cl px 8 -0.465479 1 Cl py
10 0.306957 1 Cl px 11 -0.125571 1 Cl py
9 -0.077334 1 Cl pz 13 0.050487 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.785420D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.196105 1 Cl pz 12 0.322596 1 Cl pz
8 0.235736 1 Cl py 7 0.177731 1 Cl px
11 0.063580 1 Cl py 15 0.052703 1 Cl pz
10 0.047935 1 Cl px
Vector 8 Occ=2.000000D+00 E=-6.785164D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.116037 1 Cl py 7 0.437189 1 Cl px
11 0.300998 1 Cl py 9 -0.284922 1 Cl pz
10 0.117912 1 Cl px 12 -0.076844 1 Cl pz
14 0.049158 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.512210D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.536566 4 S pz 83 -0.428125 4 S py
81 0.286759 4 S pz 80 -0.228731 4 S py
82 -0.167697 4 S px 79 -0.089626 4 S px
87 0.047712 4 S pz 86 -0.037460 4 S py
Vector 10 Occ=2.000000D+00 E=-5.506232D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.557413 4 S py 84 0.377090 4 S pz
80 0.297951 4 S py 82 -0.215676 4 S px
81 0.201633 4 S pz 79 -0.115302 4 S px
86 0.048337 4 S py 87 0.033267 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.501306D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651931 4 S px 79 0.348564 4 S px
84 0.262997 4 S pz 81 0.140624 4 S pz
83 0.074282 4 S py 85 0.055839 4 S px
80 0.039721 4 S py
Vector 12 Occ=2.000000D+00 E=-5.528795D-01
MO Center= -7.8D-01, -7.2D-02, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.480818 1 Cl s 6 0.456731 1 Cl s
4 -0.320618 1 Cl s 77 0.233870 4 S s
41 0.216821 2 C s 3 -0.174088 1 Cl s
78 0.144180 4 S s 76 -0.132890 4 S s
2 0.085813 1 Cl s 37 -0.081493 2 C s
Vector 13 Occ=2.000000D+00 E=-4.902425D-01
MO Center= 6.2D-02, -3.5D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.500190 4 S s 5 -0.346455 1 Cl s
6 -0.326486 1 Cl s 78 0.304175 4 S s
76 -0.278762 4 S s 4 0.226565 1 Cl s
75 -0.165407 4 S s 41 0.144223 2 C s
3 0.123052 1 Cl s 45 0.081827 2 C s
Vector 14 Occ=2.000000D+00 E=-3.363352D-01
MO Center= 3.2D-01, -2.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.354551 2 C s 77 -0.295981 4 S s
45 0.246610 2 C s 78 -0.225119 4 S s
6 -0.189596 1 Cl s 5 -0.180373 1 Cl s
76 0.160529 4 S s 90 0.158117 4 S pz
64 0.147673 3 H s 37 -0.128884 2 C s
Vector 15 Occ=2.000000D+00 E=-2.103702D-01
MO Center= 5.4D-01, -3.0D-01, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.242918 4 S pz 89 -0.217045 4 S py
109 -0.177266 5 H s 44 -0.152497 2 C pz
43 -0.136137 2 C py 64 -0.130037 3 H s
87 0.129701 4 S pz 108 -0.116666 5 H s
86 -0.115737 4 S py 110 -0.107061 5 H s
Vector 16 Occ=2.000000D+00 E=-1.623911D-01
MO Center= -6.1D-01, -9.5D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.321143 1 Cl px 42 -0.225616 2 C px
7 -0.205664 1 Cl px 17 -0.196785 1 Cl py
19 0.166243 1 Cl px 13 0.150243 1 Cl px
46 -0.150833 2 C px 38 -0.144159 2 C px
88 -0.131353 4 S px 8 0.124466 1 Cl py
Vector 17 Occ=2.000000D+00 E=-1.189345D-01
MO Center= 1.4D-01, -5.4D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.305031 4 S py 78 -0.245239 4 S s
18 -0.243469 1 Cl pz 90 0.176950 4 S pz
77 -0.164470 4 S s 86 0.161403 4 S py
9 0.151483 1 Cl pz 44 -0.152169 2 C pz
21 -0.143390 1 Cl pz 92 0.130220 4 S py
Vector 18 Occ=2.000000D+00 E=-8.475991D-02
MO Center= -1.1D+00, -2.3D-02, 5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.417090 1 Cl py 20 0.272465 1 Cl py
8 -0.258331 1 Cl py 16 0.224047 1 Cl px
14 0.190795 1 Cl py 89 -0.151479 4 S py
19 0.149094 1 Cl px 78 0.148338 4 S s
7 -0.141567 1 Cl px 18 -0.136739 1 Cl pz
Vector 19 Occ=2.000000D+00 E=-6.441559D-02
MO Center= -1.0D+00, -1.5D-02, 5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.443288 1 Cl pz 21 0.308599 1 Cl pz
9 -0.275283 1 Cl pz 15 0.205691 1 Cl pz
17 0.165582 1 Cl py 90 0.165399 4 S pz
89 0.139948 4 S py 16 0.136836 1 Cl px
20 0.115055 1 Cl py 64 -0.107225 3 H s
Vector 20 Occ=2.000000D+00 E=-3.045350D-02
MO Center= 4.5D-01, -5.8D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.497661 4 S px 91 0.310341 4 S px
85 0.239404 4 S px 16 0.181516 1 Cl px
90 0.179353 4 S pz 49 -0.173099 2 C s
82 -0.167161 4 S px 18 -0.131766 1 Cl pz
19 0.122326 1 Cl px 93 0.117991 4 S pz
Vector 21 Occ=2.000000D+00 E= 2.332298D-02
MO Center= 9.3D-02, -5.2D-01, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360317 2 C s 47 -0.285796 2 C py
43 -0.263594 2 C py 51 -0.250249 2 C py
110 0.245060 5 H s 111 0.238700 5 H s
49 -0.221905 2 C s 22 0.214682 1 Cl s
17 0.213537 1 Cl py 78 -0.209889 4 S s
Vector 22 Occ=0.000000D+00 E= 1.098611D-01
MO Center= 1.3D+00, 8.8D-01, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.566637 5 H s 94 2.392942 4 S s
66 -1.138630 3 H s 96 0.935828 4 S py
49 0.778909 2 C s 22 -0.447760 1 Cl s
52 0.361098 2 C pz 51 0.215413 2 C py
45 0.208322 2 C s 93 -0.196348 4 S pz
Vector 23 Occ=0.000000D+00 E= 1.274055D-01
MO Center= 1.0D+00, 1.2D-01, 6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.379689 2 C s 94 -3.421197 4 S s
66 -2.924954 3 H s 111 1.444902 5 H s
22 -1.253520 1 Cl s 51 1.152401 2 C py
96 -0.891644 4 S py 97 -0.867311 4 S pz
23 -0.593254 1 Cl px 52 -0.544532 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.400855D-01
MO Center= -1.2D+00, 5.7D-01, 9.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.066114 3 H s 22 -1.811193 1 Cl s
50 -1.608821 2 C px 94 1.600370 4 S s
23 -1.280594 1 Cl px 111 -0.992727 5 H s
24 0.660562 1 Cl py 49 -0.430733 2 C s
96 0.353878 4 S py 95 0.335386 4 S px
Vector 25 Occ=0.000000D+00 E= 1.569050D-01
MO Center= 1.3D+00, -5.2D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.162194 2 C s 66 2.029324 3 H s
22 2.009457 1 Cl s 97 -1.756079 4 S pz
111 -1.715672 5 H s 95 1.192486 4 S px
51 -1.103071 2 C py 23 0.974385 1 Cl px
50 0.644069 2 C px 92 0.632315 4 S py
Vector 26 Occ=0.000000D+00 E= 1.676766D-01
MO Center= -4.8D-01, -1.0D+00, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.552118 4 S s 95 -1.372314 4 S px
52 1.322763 2 C pz 66 -1.103588 3 H s
96 -1.107074 4 S py 49 -0.871398 2 C s
92 0.733076 4 S py 23 -0.691492 1 Cl px
51 0.581998 2 C py 111 0.463353 5 H s
Vector 27 Occ=0.000000D+00 E= 1.798931D-01
MO Center= 1.2D+00, -1.1D+00, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.197794 4 S s 97 3.781902 4 S pz
49 -2.943592 2 C s 66 -2.873081 3 H s
111 2.073786 5 H s 52 1.986247 2 C pz
96 -1.249785 4 S py 51 1.206498 2 C py
50 -0.863976 2 C px 22 -0.632248 1 Cl s
Vector 28 Occ=0.000000D+00 E= 1.977311D-01
MO Center= 4.4D-01, -5.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.519603 4 S s 49 4.379352 2 C s
52 -2.064671 2 C pz 22 -1.911255 1 Cl s
96 -1.823760 4 S py 66 1.336773 3 H s
110 1.013721 5 H s 51 0.952175 2 C py
97 -0.798710 4 S pz 50 -0.641765 2 C px
Vector 29 Occ=0.000000D+00 E= 2.095180D-01
MO Center= -8.7D-01, 1.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.196435 2 C s 111 -2.046396 5 H s
22 -1.562302 1 Cl s 94 1.231200 4 S s
23 -1.209176 1 Cl px 50 -1.062073 2 C px
95 1.057958 4 S px 25 1.046980 1 Cl pz
96 0.927769 4 S py 78 -0.773551 4 S s
Vector 30 Occ=0.000000D+00 E= 2.119332D-01
MO Center= -1.3D+00, 2.9D-02, 6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.665560 2 C s 24 1.299698 1 Cl py
95 0.991094 4 S px 94 -0.956098 4 S s
111 -0.904040 5 H s 25 -0.842807 1 Cl pz
97 -0.797100 4 S pz 23 -0.717041 1 Cl px
22 -0.693501 1 Cl s 20 -0.644928 1 Cl py
Vector 31 Occ=0.000000D+00 E= 2.166375D-01
MO Center= -7.9D-01, 6.0D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.505235 5 H s 94 -1.408935 4 S s
66 -1.178177 3 H s 96 -1.176153 4 S py
24 1.133384 1 Cl py 23 0.873883 1 Cl px
97 0.846924 4 S pz 25 0.755414 1 Cl pz
78 0.619690 4 S s 92 0.529936 4 S py
Vector 32 Occ=0.000000D+00 E= 2.271382D-01
MO Center= 4.3D-01, -2.5D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.210754 2 C s 94 -8.540385 4 S s
22 -3.887632 1 Cl s 111 3.272691 5 H s
96 -2.642174 4 S py 52 -2.490586 2 C pz
51 2.337276 2 C py 23 -1.445325 1 Cl px
50 -1.405135 2 C px 95 1.084256 4 S px
Vector 33 Occ=0.000000D+00 E= 2.351947D-01
MO Center= 5.3D-01, -5.8D-01, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.215830 4 S s 52 3.214266 2 C pz
111 -2.251511 5 H s 66 -2.049761 3 H s
50 -1.846362 2 C px 93 1.525434 4 S pz
51 1.499149 2 C py 22 -1.425241 1 Cl s
49 -1.420673 2 C s 96 1.133956 4 S py
Vector 34 Occ=0.000000D+00 E= 2.492073D-01
MO Center= 1.4D-01, -5.7D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.318931 2 C s 94 -8.576078 4 S s
111 2.476004 5 H s 96 -2.389394 4 S py
66 -2.174606 3 H s 51 2.034585 2 C py
50 1.999967 2 C px 97 -1.859335 4 S pz
23 -1.253133 1 Cl px 110 1.179869 5 H s
Vector 35 Occ=0.000000D+00 E= 2.523100D-01
MO Center= -4.7D-01, -5.3D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.804049 2 C s 94 -4.826016 4 S s
22 -2.754066 1 Cl s 50 -2.664201 2 C px
66 2.098843 3 H s 95 1.724294 4 S px
25 -1.666642 1 Cl pz 97 -1.065297 4 S pz
110 0.989008 5 H s 23 -0.932152 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.785324D-01
MO Center= 4.0D-01, -8.3D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.272219 4 S s 66 -5.083269 3 H s
97 4.674795 4 S pz 51 4.423606 2 C py
52 4.386453 2 C pz 49 -2.777125 2 C s
111 2.664749 5 H s 96 -1.938549 4 S py
93 -1.422632 4 S pz 95 -1.147141 4 S px
Vector 37 Occ=0.000000D+00 E= 2.835041D-01
MO Center= 9.8D-01, -1.5D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.177775 2 C s 94 -8.599440 4 S s
66 -4.250850 3 H s 22 -3.088608 1 Cl s
52 -2.395779 2 C pz 97 -1.867326 4 S pz
51 1.554192 2 C py 93 -1.363068 4 S pz
45 -0.966582 2 C s 23 -0.917798 1 Cl px
Vector 38 Occ=0.000000D+00 E= 3.149777D-01
MO Center= -7.5D-01, -2.6D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.095391 1 Cl s 94 -8.808973 4 S s
50 5.215890 2 C px 49 -4.948775 2 C s
23 3.934736 1 Cl px 52 -2.681883 2 C pz
97 -2.357739 4 S pz 51 -2.343694 2 C py
24 -1.864130 1 Cl py 66 1.321084 3 H s
Vector 39 Occ=0.000000D+00 E= 3.393707D-01
MO Center= 6.4D-01, 1.0D-02, 4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.242980 2 C s 94 -8.633469 4 S s
65 -4.961607 3 H s 22 -4.656096 1 Cl s
52 -2.689707 2 C pz 51 2.650123 2 C py
97 -2.348975 4 S pz 45 1.632158 2 C s
47 1.376921 2 C py 23 -1.278617 1 Cl px
Vector 40 Occ=0.000000D+00 E= 4.525024D-01
MO Center= 7.2D-01, -1.0D+00, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.093051 2 C s 92 2.187175 4 S py
22 -2.024377 1 Cl s 93 1.977248 4 S pz
96 -1.510833 4 S py 65 -1.327789 3 H s
97 -1.192056 4 S pz 51 1.163552 2 C py
78 0.823652 4 S s 45 -0.778962 2 C s
Vector 41 Occ=0.000000D+00 E= 4.586017D-01
MO Center= 6.8D-01, -1.0D+00, -8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.370001 4 S s 96 2.518923 4 S py
92 -2.149193 4 S py 49 -1.938923 2 C s
93 1.911421 4 S pz 111 -1.496623 5 H s
52 1.374686 2 C pz 97 -0.791099 4 S pz
110 -0.573377 5 H s 89 0.535804 4 S py
Vector 42 Occ=0.000000D+00 E= 4.662612D-01
MO Center= 8.1D-01, -7.8D-01, -9.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.633266 4 S px 95 -1.839469 4 S px
94 -1.390012 4 S s 88 -0.920145 4 S px
66 0.847956 3 H s 97 -0.772465 4 S pz
50 0.688867 2 C px 22 0.655690 1 Cl s
65 -0.557421 3 H s 93 0.550489 4 S pz
Vector 43 Occ=0.000000D+00 E= 4.991145D-01
MO Center= -3.9D-02, -2.3D-01, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.828239 5 H s 19 1.010771 1 Cl px
66 0.980770 3 H s 23 -0.858519 1 Cl px
92 -0.825681 4 S py 94 -0.691092 4 S s
22 -0.642244 1 Cl s 91 -0.604965 4 S px
50 -0.571458 2 C px 6 0.528084 1 Cl s
Vector 44 Occ=0.000000D+00 E= 5.044347D-01
MO Center= 6.0D-01, -3.5D-01, -6.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.671651 1 Cl s 110 2.099671 5 H s
94 -1.940837 4 S s 49 -1.595538 2 C s
50 1.410675 2 C px 92 -0.748492 4 S py
97 -0.691788 4 S pz 23 0.601883 1 Cl px
93 0.565553 4 S pz 109 -0.455546 5 H s
Vector 45 Occ=0.000000D+00 E= 5.265879D-01
MO Center= 9.9D-02, -2.5D-03, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.763846 2 C s 22 -3.993574 1 Cl s
94 -3.587530 4 S s 65 -2.755764 3 H s
110 -2.406214 5 H s 51 2.297328 2 C py
66 -2.306945 3 H s 93 -1.872667 4 S pz
23 -1.762529 1 Cl px 111 1.571953 5 H s
Vector 46 Occ=0.000000D+00 E= 5.427209D-01
MO Center= 1.6D-01, -5.2D-01, -4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.387748 2 C s 94 -2.027612 4 S s
110 1.573252 5 H s 22 -1.490531 1 Cl s
51 1.217520 2 C py 19 -1.050182 1 Cl px
92 -1.025509 4 S py 65 -0.931950 3 H s
93 0.844549 4 S pz 97 -0.793657 4 S pz
Vector 47 Occ=0.000000D+00 E= 5.651194D-01
MO Center= -7.1D-01, 1.8D-01, 4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.525070 2 C s 94 -3.041569 4 S s
22 -2.258026 1 Cl s 51 2.101159 2 C py
66 -1.818954 3 H s 65 -1.762302 3 H s
111 1.746475 5 H s 93 -1.678365 4 S pz
110 -1.355995 5 H s 96 -1.261217 4 S py
Vector 48 Occ=0.000000D+00 E= 5.718153D-01
MO Center= -1.1D+00, -1.6D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.196478 2 C s 19 1.758245 1 Cl px
45 -1.556372 2 C s 94 -1.313633 4 S s
23 -1.192198 1 Cl px 51 1.034192 2 C py
93 0.835787 4 S pz 110 0.830839 5 H s
65 -0.807387 3 H s 97 -0.768430 4 S pz
Vector 49 Occ=0.000000D+00 E= 5.921893D-01
MO Center= -1.1D+00, 3.0D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.266473 2 C s 94 -1.734624 4 S s
48 1.569062 2 C pz 52 -1.560238 2 C pz
21 -1.285210 1 Cl pz 25 1.236381 1 Cl pz
78 1.104066 4 S s 97 -1.029111 4 S pz
93 0.887414 4 S pz 19 -0.866734 1 Cl px
Vector 50 Occ=0.000000D+00 E= 6.126414D-01
MO Center= -1.3D+00, 2.4D-01, 8.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.002670 1 Cl py 49 1.561859 2 C s
24 -1.181978 1 Cl py 17 -0.885006 1 Cl py
22 -0.777176 1 Cl s 23 -0.589150 1 Cl px
46 -0.507040 2 C px 51 0.475025 2 C py
78 -0.414173 4 S s 110 0.401635 5 H s
Vector 51 Occ=0.000000D+00 E= 6.196440D-01
MO Center= -1.1D+00, 1.3D-01, 7.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.501738 4 S s 45 0.991668 2 C s
65 -0.977009 3 H s 21 -0.939513 1 Cl pz
52 0.872534 2 C pz 66 -0.833012 3 H s
49 -0.776882 2 C s 51 0.738279 2 C py
97 0.679325 4 S pz 20 0.644082 1 Cl py
Vector 52 Occ=0.000000D+00 E= 6.249569D-01
MO Center= -1.0D+00, -2.9D-02, 5.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.654729 5 H s 110 1.565270 5 H s
21 1.371346 1 Cl pz 93 1.246348 4 S pz
66 1.206958 3 H s 97 -1.063648 4 S pz
25 -0.897241 1 Cl pz 92 -0.812774 4 S py
96 0.710434 4 S py 46 -0.636928 2 C px
Vector 53 Occ=0.000000D+00 E= 6.504926D-01
MO Center= -5.9D-01, -1.7D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.737911 4 S s 22 -2.369513 1 Cl s
49 2.335588 2 C s 46 -1.309480 2 C px
19 -1.245163 1 Cl px 111 -1.180787 5 H s
65 -1.117469 3 H s 66 -0.951151 3 H s
51 0.897823 2 C py 93 0.832539 4 S pz
Vector 54 Occ=0.000000D+00 E= 6.823213D-01
MO Center= 2.1D-01, -2.1D-01, 8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.427267 2 C s 65 -2.884799 3 H s
94 -2.811000 4 S s 45 1.993861 2 C s
51 1.845708 2 C py 66 -1.745727 3 H s
22 -1.614886 1 Cl s 48 -1.378092 2 C pz
93 -1.311093 4 S pz 78 -1.209259 4 S s
Vector 55 Occ=0.000000D+00 E= 7.184697D-01
MO Center= 4.4D-01, -1.5D-01, 6.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -4.549016 4 S s 49 4.246904 2 C s
65 -2.622508 3 H s 78 2.087640 4 S s
47 1.692761 2 C py 48 1.537650 2 C pz
66 1.464148 3 H s 52 -1.455593 2 C pz
45 1.391616 2 C s 97 -1.351198 4 S pz
Vector 56 Occ=0.000000D+00 E= 7.355908D-01
MO Center= 6.2D-01, -9.5D-02, 6.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.452168 2 C s 65 -4.010206 3 H s
45 2.180925 2 C s 46 2.043248 2 C px
94 -1.634594 4 S s 47 1.375678 2 C py
22 -1.357432 1 Cl s 48 1.346833 2 C pz
52 -1.275805 2 C pz 78 -1.216454 4 S s
Vector 57 Occ=0.000000D+00 E= 7.761424D-01
MO Center= -5.3D-01, -1.8D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.646489 4 S s 48 1.493206 2 C pz
46 -1.442056 2 C px 22 -1.352184 1 Cl s
93 1.045522 4 S pz 19 -0.884913 1 Cl px
21 -0.853020 1 Cl pz 47 0.670845 2 C py
66 0.643781 3 H s 25 0.607103 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 8.218944D-01
MO Center= 3.8D-01, -1.1D+00, 5.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.847836 2 C s 22 -2.618801 1 Cl s
78 -2.138078 4 S s 94 -1.780646 4 S s
47 1.738905 2 C py 97 -1.654694 4 S pz
111 -1.308151 5 H s 92 -1.254187 4 S py
96 1.237879 4 S py 48 -0.991952 2 C pz
Vector 59 Occ=0.000000D+00 E= 8.352173D-01
MO Center= -6.4D-01, -1.1D-01, 7.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.223945 1 Cl s 94 -2.001210 4 S s
50 1.866318 2 C px 45 -1.409712 2 C s
46 -1.108621 2 C px 78 1.035594 4 S s
6 -0.925212 1 Cl s 97 -0.929709 4 S pz
52 -0.726786 2 C pz 19 0.665519 1 Cl px
Vector 60 Occ=0.000000D+00 E= 8.659456D-01
MO Center= 3.9D-01, -3.6D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.703265 4 S s 94 -2.427326 4 S s
47 2.067009 2 C py 66 1.833406 3 H s
64 -1.618755 3 H s 48 1.531041 2 C pz
77 -1.249870 4 S s 51 -1.200234 2 C py
109 -0.941403 5 H s 45 0.890240 2 C s
Vector 61 Occ=0.000000D+00 E= 8.911659D-01
MO Center= 6.5D-01, 6.9D-02, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.346900 4 S s 65 -1.004112 3 H s
45 0.911961 2 C s 47 0.698014 2 C py
117 -0.654502 5 H pz 22 -0.605094 1 Cl s
93 0.565973 4 S pz 109 0.556860 5 H s
78 -0.542891 4 S s 92 -0.541178 4 S py
Vector 62 Occ=0.000000D+00 E= 9.231829D-01
MO Center= 5.1D-01, 1.4D-02, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.491010 4 S s 78 -1.514027 4 S s
45 1.405320 2 C s 46 1.063919 2 C px
22 -0.952457 1 Cl s 49 -0.838852 2 C s
115 0.821367 5 H px 50 -0.674716 2 C px
96 0.648065 4 S py 52 0.630164 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.623652D-01
MO Center= 6.9D-01, -6.5D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.817441 2 C s 78 -2.920984 4 S s
94 -1.808135 4 S s 77 1.499524 4 S s
52 -1.222237 2 C pz 110 0.822417 5 H s
111 -0.811836 5 H s 65 -0.781308 3 H s
92 -0.685778 4 S py 66 -0.668572 3 H s
Vector 64 Occ=0.000000D+00 E= 9.790895D-01
MO Center= 3.7D-01, -2.1D-02, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.767576 2 C s 45 -1.734821 2 C s
78 1.591075 4 S s 94 -1.558742 4 S s
64 0.976418 3 H s 46 -0.791228 2 C px
115 0.793057 5 H px 51 0.742661 2 C py
66 -0.731471 3 H s 77 -0.721412 4 S s
Vector 65 Occ=0.000000D+00 E= 1.057595D+00
MO Center= 5.2D-01, -3.7D-01, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.832443 2 C s 45 -4.339777 2 C s
94 -3.039701 4 S s 78 2.261698 4 S s
64 1.819091 3 H s 22 -1.759674 1 Cl s
51 1.286334 2 C py 66 -1.252495 3 H s
92 1.194792 4 S py 97 -1.107925 4 S pz
Vector 66 Occ=0.000000D+00 E= 1.072157D+00
MO Center= -5.3D-02, -3.3D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -3.936863 2 C s 22 3.851296 1 Cl s
94 -3.410700 4 S s 78 2.756549 4 S s
48 1.458739 2 C pz 97 -1.416126 4 S pz
50 1.389646 2 C px 23 1.149929 1 Cl px
6 -1.129196 1 Cl s 41 1.127876 2 C s
Vector 67 Occ=0.000000D+00 E= 1.196712D+00
MO Center= -5.5D-03, -2.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.366535 1 Cl s 22 -1.356305 1 Cl s
48 1.130250 2 C pz 5 -0.911943 1 Cl s
46 0.736176 2 C px 45 -0.722151 2 C s
50 -0.685360 2 C px 47 -0.678757 2 C py
78 0.659377 4 S s 59 0.618451 2 C d -1
Vector 68 Occ=0.000000D+00 E= 1.234683D+00
MO Center= -2.0D-01, -2.1D-01, 6.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.824651 2 C s 22 -2.545340 1 Cl s
64 2.159653 3 H s 45 -1.900410 2 C s
6 1.693807 1 Cl s 5 -1.549924 1 Cl s
23 -1.142870 1 Cl px 58 -0.978931 2 C d -2
46 -0.849148 2 C px 51 0.822629 2 C py
Vector 69 Occ=0.000000D+00 E= 1.292118D+00
MO Center= 3.5D-01, -2.2D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.379056 2 C s 45 2.072485 2 C s
22 -1.515065 1 Cl s 78 -1.348744 4 S s
47 1.114313 2 C py 65 -1.108133 3 H s
61 1.052367 2 C d 1 62 -0.930060 2 C d 2
48 -0.851613 2 C pz 72 0.849134 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.339762D+00
MO Center= 3.1D-01, -3.5D-02, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.774052 2 C s 78 -2.343272 4 S s
6 -1.678952 1 Cl s 65 -1.414512 3 H s
49 1.143469 2 C s 89 -1.126711 4 S py
72 1.118654 3 H pz 116 -1.039901 5 H py
48 -0.999026 2 C pz 110 0.956516 5 H s
Vector 71 Occ=0.000000D+00 E= 1.387926D+00
MO Center= 1.2D-01, -4.3D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.314238 2 C s 78 -3.441596 4 S s
48 -2.454549 2 C pz 90 -1.928574 4 S pz
6 -1.530122 1 Cl s 60 1.535845 2 C d 0
93 -1.302103 4 S pz 65 -0.975770 3 H s
66 -0.907772 3 H s 97 0.908562 4 S pz
Vector 72 Occ=0.000000D+00 E= 1.426581D+00
MO Center= 6.5D-01, 1.4D-01, -9.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.885327 2 C s 110 -2.301118 5 H s
78 2.257380 4 S s 116 1.961153 5 H py
94 -1.627784 4 S s 109 -1.568532 5 H s
89 1.420529 4 S py 6 -1.339251 1 Cl s
45 1.283568 2 C s 104 -1.103206 4 S d -1
Vector 73 Occ=0.000000D+00 E= 1.467567D+00
MO Center= -1.4D-01, -3.0D-01, 7.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.589516 1 Cl s 46 3.008006 2 C px
48 -2.727472 2 C pz 78 -2.232159 4 S s
94 1.915304 4 S s 22 -1.729111 1 Cl s
47 -1.731456 2 C py 19 1.565958 1 Cl px
90 -1.533287 4 S pz 60 1.511351 2 C d 0
Vector 74 Occ=0.000000D+00 E= 1.617029D+00
MO Center= 6.5D-01, 6.1D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.444886 2 C s 64 -4.354966 3 H s
65 -3.741867 3 H s 45 3.273069 2 C s
47 2.320062 2 C py 94 -2.330148 4 S s
71 2.175524 3 H py 46 1.852245 2 C px
22 -1.831127 1 Cl s 48 1.822113 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.837717D+00
MO Center= 7.6D-01, -7.6D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.028501 4 S px 85 -1.697040 4 S px
91 -1.231768 4 S px 49 0.666371 2 C s
90 0.664905 4 S pz 66 -0.636004 3 H s
95 0.632442 4 S px 87 -0.592920 4 S pz
46 -0.510090 2 C px 93 -0.510971 4 S pz
Vector 76 Occ=0.000000D+00 E= 1.897848D+00
MO Center= 7.5D-01, -9.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.914909 4 S py 78 1.987682 4 S s
86 -1.854738 4 S py 92 -1.120288 4 S py
109 -1.115278 5 H s 45 -0.994161 2 C s
48 0.995210 2 C pz 94 -0.825562 4 S s
116 0.570120 5 H py 96 0.506780 4 S py
Vector 77 Occ=0.000000D+00 E= 2.052105D+00
MO Center= 7.4D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.389046 4 S pz 94 -2.636902 4 S s
45 -2.240271 2 C s 78 1.878504 4 S s
48 1.725272 2 C pz 87 -1.724824 4 S pz
49 1.459241 2 C s 88 -1.117735 4 S px
52 -1.099969 2 C pz 109 0.777094 5 H s
Vector 78 Occ=0.000000D+00 E= 2.305632D+00
MO Center= 5.0D-01, -6.4D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.979714 4 S d -2 103 -0.718913 4 S d -2
64 -0.627879 3 H s 49 -0.600181 2 C s
15 -0.420669 1 Cl pz 18 0.408201 1 Cl pz
94 0.395015 4 S s 66 0.349729 3 H s
65 0.327613 3 H s 99 0.307928 4 S d -1
Vector 79 Occ=0.000000D+00 E= 2.336179D+00
MO Center= 2.2D-01, -5.6D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.512315 4 S s 102 0.895483 4 S d 2
107 -0.860158 4 S d 2 17 -0.853130 1 Cl py
14 0.822314 1 Cl py 109 -0.791278 5 H s
45 -0.774439 2 C s 89 0.690052 4 S py
20 0.514579 1 Cl py 48 0.495506 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.352283D+00
MO Center= 2.8D-01, -5.8D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.863081 4 S d 1 18 -0.834168 1 Cl pz
15 0.800232 1 Cl pz 106 -0.767214 4 S d 1
78 -0.572406 4 S s 21 0.525244 1 Cl pz
45 0.401842 2 C s 100 -0.354358 4 S d 0
9 -0.319398 1 Cl pz 25 -0.319225 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.411381D+00
MO Center= -1.0D+00, -7.9D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.737834 1 Cl py 14 1.582894 1 Cl py
20 1.003168 1 Cl py 78 -0.796352 4 S s
18 0.686896 1 Cl pz 15 -0.628671 1 Cl pz
8 -0.618777 1 Cl py 45 0.605427 2 C s
24 -0.517604 1 Cl py 94 -0.435407 4 S s
Vector 82 Occ=0.000000D+00 E= 2.425458D+00
MO Center= -2.3D-01, -2.9D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.096731 1 Cl pz 15 0.998605 1 Cl pz
94 -0.901154 4 S s 104 -0.749076 4 S d -1
49 0.703451 2 C s 21 0.680979 1 Cl pz
109 -0.656381 5 H s 99 0.642161 4 S d -1
16 -0.637224 1 Cl px 45 0.579934 2 C s
Vector 83 Occ=0.000000D+00 E= 2.432329D+00
MO Center= -4.1D-01, -2.6D-01, -8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.076587 1 Cl pz 16 1.013888 1 Cl px
109 -1.004283 5 H s 15 -0.969199 1 Cl pz
104 -0.910405 4 S d -1 13 -0.860277 1 Cl px
99 0.685765 4 S d -1 21 -0.637544 1 Cl pz
19 -0.454073 1 Cl px 9 0.376472 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 2.491438D+00
MO Center= -1.3D+00, 6.9D-02, 6.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.269359 1 Cl px 13 -1.027728 1 Cl px
46 0.922446 2 C px 28 -0.795029 1 Cl d 0
64 -0.708187 3 H s 6 0.515944 1 Cl s
19 -0.517134 1 Cl px 50 -0.512960 2 C px
33 0.485050 1 Cl d 0 45 0.459354 2 C s
Vector 85 Occ=0.000000D+00 E= 2.496102D+00
MO Center= -1.4D+00, 1.2D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.101574 2 C s 27 -0.974703 1 Cl d -1
94 -0.892621 4 S s 22 -0.754301 1 Cl s
65 -0.684489 3 H s 32 0.638238 1 Cl d -1
51 0.429035 2 C py 29 0.375427 1 Cl d 1
64 0.324972 3 H s 16 0.309236 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.512377D+00
MO Center= -4.7D-01, -2.3D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.037018 2 C px 90 -1.024982 4 S pz
94 1.019933 4 S s 16 0.960666 1 Cl px
105 -0.952361 4 S d 0 45 0.934997 2 C s
13 -0.749103 1 Cl px 22 -0.745940 1 Cl s
18 -0.697928 1 Cl pz 100 0.684964 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.589536D+00
MO Center= -2.5D-01, -2.2D-01, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.875757 5 H s 90 1.750113 4 S pz
94 1.157517 4 S s 45 -1.063125 2 C s
105 0.932447 4 S d 0 89 -0.873694 4 S py
48 0.830374 2 C pz 64 -0.788955 3 H s
107 0.713208 4 S d 2 22 -0.708511 1 Cl s
Vector 88 Occ=0.000000D+00 E= 2.605265D+00
MO Center= -1.4D+00, 1.1D-01, 7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.486199 2 C s 94 -0.867462 4 S s
26 0.786428 1 Cl d -2 47 0.767061 2 C py
30 0.722408 1 Cl d 2 31 -0.632857 1 Cl d -2
35 -0.592875 1 Cl d 2 22 -0.405388 1 Cl s
65 -0.391124 3 H s 45 0.352859 2 C s
Vector 89 Occ=0.000000D+00 E= 2.623037D+00
MO Center= -1.2D+00, 3.7D-02, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.359016 2 C s 48 1.239879 2 C pz
78 1.046338 4 S s 29 -0.930733 1 Cl d 1
90 0.805704 4 S pz 34 0.779573 1 Cl d 1
66 0.738550 3 H s 22 0.603438 1 Cl s
45 -0.588147 2 C s 64 -0.579086 3 H s
Vector 90 Occ=0.000000D+00 E= 2.709739D+00
MO Center= -7.1D-01, -8.0D-02, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.631588 2 C s 45 1.578896 2 C s
46 -1.194225 2 C px 6 -1.151615 1 Cl s
90 -0.870005 4 S pz 22 -0.860834 1 Cl s
109 -0.858887 5 H s 19 -0.797262 1 Cl px
64 0.752515 3 H s 65 -0.599474 3 H s
Vector 91 Occ=0.000000D+00 E= 2.749767D+00
MO Center= 7.3D-01, 1.2D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.761620 5 H s 78 -2.414503 4 S s
45 2.176225 2 C s 94 1.470492 4 S s
108 -1.416875 5 H s 110 -1.245579 5 H s
48 -0.988967 2 C pz 64 -0.970047 3 H s
89 -0.947324 4 S py 96 0.725916 4 S py
Vector 92 Occ=0.000000D+00 E= 2.851381D+00
MO Center= 5.7D-01, 9.1D-02, 6.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.992404 3 H s 45 -3.271574 2 C s
49 2.564388 2 C s 47 -1.622504 2 C py
63 -1.413035 3 H s 109 1.297663 5 H s
51 1.110583 2 C py 66 -1.095032 3 H s
71 -0.940061 3 H py 90 0.849159 4 S pz
Vector 93 Occ=0.000000D+00 E= 3.062440D+00
MO Center= 2.1D-01, -4.5D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.058620 2 C s 49 -2.577875 2 C s
64 -2.366167 3 H s 78 -2.250708 4 S s
90 -1.953871 4 S pz 94 1.830646 4 S s
43 1.466907 2 C py 6 -1.106917 1 Cl s
44 -1.068462 2 C pz 16 -0.842677 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.257086D+00
MO Center= -5.0D-02, -3.4D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.501882 1 Cl s 42 1.489862 2 C px
16 1.348417 1 Cl px 64 -1.117120 3 H s
38 -0.947337 2 C px 46 0.927939 2 C px
13 -0.832874 1 Cl px 78 -0.790244 4 S s
90 -0.760354 4 S pz 62 -0.592743 2 C d 2
Vector 95 Occ=0.000000D+00 E= 3.312614D+00
MO Center= 3.3D-01, -3.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.437165 3 H s 45 -1.116938 2 C s
44 -0.849960 2 C pz 49 0.825086 2 C s
43 -0.774937 2 C py 59 -0.668085 2 C d -1
58 -0.654982 2 C d -2 61 0.574400 2 C d 1
47 -0.552824 2 C py 54 0.519849 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.436134D+00
MO Center= 3.0D-01, -3.9D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.146268 3 H s 43 -1.659632 2 C py
44 -1.642790 2 C pz 45 -1.246065 2 C s
71 -1.216322 3 H py 42 -1.190754 2 C px
65 1.004157 3 H s 90 -0.874721 4 S pz
40 0.816042 2 C pz 39 0.769275 2 C py
Vector 97 Occ=0.000000D+00 E= 3.496843D+00
MO Center= 2.7D-01, -4.8D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.506828 2 C s 64 2.010542 3 H s
58 -0.863316 2 C d -2 45 -0.785996 2 C s
48 -0.754896 2 C pz 66 -0.693431 3 H s
22 -0.686064 1 Cl s 43 -0.678121 2 C py
94 -0.675545 4 S s 47 -0.661301 2 C py
Vector 98 Occ=0.000000D+00 E= 3.534716D+00
MO Center= 1.4D-01, -4.6D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.114736 3 H s 49 1.007900 2 C s
57 -0.868643 2 C d 2 90 -0.767892 4 S pz
62 0.698785 2 C d 2 44 -0.683257 2 C pz
16 0.603565 1 Cl px 43 -0.569446 2 C py
48 -0.553807 2 C pz 6 0.525319 1 Cl s
Vector 99 Occ=0.000000D+00 E= 3.573947D+00
MO Center= 2.3D-01, -5.2D-01, 7.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.232610 3 H s 56 0.959255 2 C d 1
45 -0.705632 2 C s 61 -0.642370 2 C d 1
59 -0.593735 2 C d -1 46 -0.578071 2 C px
54 0.559725 2 C d -1 48 -0.518234 2 C pz
43 -0.487269 2 C py 49 -0.415584 2 C s
Vector 100 Occ=0.000000D+00 E= 3.707497D+00
MO Center= 2.7D-01, -5.0D-01, 7.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.635342 4 S s 48 1.290145 2 C pz
6 -1.247287 1 Cl s 60 -1.179039 2 C d 0
46 -1.116487 2 C px 55 0.963588 2 C d 0
94 -0.892220 4 S s 47 0.756823 2 C py
16 -0.685640 1 Cl px 64 -0.683145 3 H s
Vector 101 Occ=0.000000D+00 E= 3.863806D+00
MO Center= 9.3D-01, 4.8D-01, -1.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.175229 5 H px 115 -0.762142 5 H px
114 0.406074 5 H pz 22 -0.349309 1 Cl s
117 -0.264664 5 H pz 91 0.259937 4 S px
49 0.186512 2 C s 45 -0.168530 2 C s
46 -0.168781 2 C px 50 -0.163928 2 C px
Vector 102 Occ=0.000000D+00 E= 3.916185D+00
MO Center= 9.0D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.121365 2 C s 114 0.833569 5 H pz
113 0.792701 5 H py 22 -0.786691 1 Cl s
116 -0.643830 5 H py 78 -0.532649 4 S s
117 -0.488872 5 H pz 65 -0.482269 3 H s
51 0.413917 2 C py 94 0.378907 4 S s
Vector 103 Occ=0.000000D+00 E= 4.031099D+00
MO Center= 8.8D-01, 4.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.716355 4 S s 116 1.013575 5 H py
113 -0.974230 5 H py 110 -0.908600 5 H s
117 -0.626319 5 H pz 114 0.621201 5 H pz
48 0.608050 2 C pz 89 0.583582 4 S py
45 -0.545994 2 C s 69 0.478186 3 H pz
Vector 104 Occ=0.000000D+00 E= 4.103720D+00
MO Center= 7.1D-01, 1.6D-01, 1.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.483668 2 C s 67 -0.944756 3 H px
70 0.926384 3 H px 94 -0.831104 4 S s
68 0.663931 3 H py 47 0.597687 2 C py
46 -0.452915 2 C px 65 -0.455078 3 H s
71 -0.442918 3 H py 62 -0.423612 2 C d 2
Vector 105 Occ=0.000000D+00 E= 4.145992D+00
MO Center= 7.5D-01, 2.2D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.715565 2 C s 22 -1.367958 1 Cl s
72 0.969169 3 H pz 69 -0.931148 3 H pz
65 -0.715384 3 H s 110 -0.659014 5 H s
114 0.540531 5 H pz 94 -0.534869 4 S s
117 -0.526654 5 H pz 51 0.491496 2 C py
Vector 106 Occ=0.000000D+00 E= 4.840426D+00
MO Center= 6.1D-01, 1.4D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.425863 2 C s 65 -1.602393 3 H s
45 1.082035 2 C s 94 -1.030201 4 S s
68 -0.936529 3 H py 22 -0.796316 1 Cl s
67 -0.620852 3 H px 69 -0.570966 3 H pz
71 0.543975 3 H py 47 0.536477 2 C py
Vector 107 Occ=0.000000D+00 E= 7.939649D+00
MO Center= 7.7D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.001581 4 S s 75 -2.549966 4 S s
77 -1.843789 4 S s 78 0.815415 4 S s
49 -0.756948 2 C s 111 0.480801 5 H s
74 0.453137 4 S s 94 -0.421187 4 S s
64 0.334615 3 H s 96 -0.335277 4 S py
Vector 108 Occ=0.000000D+00 E= 9.782223D+00
MO Center= -1.6D+00, 1.8D-01, 8.4D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180196 1 Cl s 3 -2.671553 1 Cl s
5 -2.046104 1 Cl s 6 1.717928 1 Cl s
22 -1.405312 1 Cl s 94 0.832236 4 S s
45 -0.672258 2 C s 50 -0.585980 2 C px
23 -0.581097 1 Cl px 2 0.480570 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.728291D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.297893 4 S px 79 -1.139648 4 S px
85 -0.907446 4 S px 88 0.586250 4 S px
84 0.468238 4 S pz 81 -0.411133 4 S pz
87 -0.327884 4 S pz 91 -0.328272 4 S px
49 0.243260 2 C s 90 0.212527 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.734234D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385921 4 S py 80 -1.211132 4 S py
86 -1.007127 4 S py 89 0.809283 4 S py
78 0.370582 4 S s 92 -0.309289 4 S py
45 -0.285761 2 C s 109 -0.256937 5 H s
96 0.172790 4 S py 49 -0.154573 2 C s
Vector 111 Occ=0.000000D+00 E= 1.753831D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.327619 4 S pz 90 1.186925 4 S pz
81 -1.142605 4 S pz 87 -1.074510 4 S pz
45 -1.031199 2 C s 94 -0.817966 4 S s
78 0.752335 4 S s 49 0.548233 2 C s
48 0.541137 2 C pz 82 -0.477423 4 S px
Vector 112 Occ=0.000000D+00 E= 2.356881D+01
MO Center= 2.5D-01, -5.4D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205321 2 C s 36 2.030542 2 C s
41 0.666881 2 C s 49 0.638406 2 C s
64 -0.604423 3 H s 94 -0.436654 4 S s
48 0.230616 2 C pz 43 0.224332 2 C py
46 0.220610 2 C px 71 0.216126 3 H py
Vector 113 Occ=0.000000D+00 E= 2.586101D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.064178 1 Cl py 8 3.034808 1 Cl py
14 -2.157070 1 Cl py 12 -1.335007 1 Cl pz
9 -1.322182 1 Cl pz 17 1.128244 1 Cl py
15 0.939516 1 Cl pz 10 0.825768 1 Cl px
7 0.817822 1 Cl px 13 -0.581376 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.592434D+01
MO Center= -1.6D+00, 1.7D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.146982 1 Cl pz 9 3.118607 1 Cl pz
15 -2.225540 1 Cl pz 18 1.181976 1 Cl pz
11 1.152976 1 Cl py 8 1.142563 1 Cl py
14 -0.815219 1 Cl py 10 0.810321 1 Cl px
7 0.803114 1 Cl px 13 -0.574249 1 Cl px
Vector 115 Occ=0.000000D+00 E= 2.667686D+01
MO Center= -1.5D+00, 1.7D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.307534 1 Cl px 10 3.313951 1 Cl px
13 -2.490476 1 Cl px 16 1.594107 1 Cl px
8 -1.088866 1 Cl py 11 -1.090932 1 Cl py
14 0.820337 1 Cl py 6 0.777817 1 Cl s
45 -0.614699 2 C s 46 0.543793 2 C px
Vector 116 Occ=0.000000D+00 E= 1.884464D+02
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880465 4 S s 73 -1.538450 4 S s
75 -1.363634 4 S s 76 0.906664 4 S s
77 -0.400250 4 S s 78 0.192262 4 S s
49 -0.175042 2 C s 111 0.105254 5 H s
94 -0.101817 4 S s 22 0.080877 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.150793D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918312 1 Cl s 1 -1.542226 1 Cl s
3 -1.454765 1 Cl s 4 0.992409 1 Cl s
5 -0.462623 1 Cl s 6 0.381057 1 Cl s
22 -0.321149 1 Cl s 94 0.189531 4 S s
45 -0.145433 2 C s 50 -0.135080 2 C px
center of mass
--------------
x = -0.58376862 y = -0.56581355 z = 0.18556698
moments of inertia (a.u.)
------------------
277.875463125720 132.353221078624 229.462661327745
132.353221078624 570.447020182333 -89.335884812595
229.462661327745 -89.335884812595 411.218122688173
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.553522 10.563828 10.563828 -20.574134
1 0 1 0 1.088391 11.734459 11.734459 -22.380526
1 0 0 1 -0.433611 -3.398900 -3.398900 6.364189
2 2 0 0 -33.996408 -111.098776 -111.098776 188.201145
2 1 1 0 2.208622 26.702686 26.702686 -51.196751
2 1 0 1 2.973316 60.397742 60.397742 -117.822168
2 0 2 0 -31.390320 -37.260136 -37.260136 43.129952
2 0 1 1 0.627465 -19.415882 -19.415882 39.459229
2 0 0 2 -32.723597 -74.641472 -74.641472 116.559348
Saving state for dft with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS0/dft-pbe-170730.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 450.1 date: Tue Jan 24 05:01:44 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 450.2
Time prior to 1st pass: 450.2
Total DFT energy = -897.315663101169
One electron energy = -1493.498560121853
Coulomb energy = 531.945911656138
Exchange-Corr. energy = -59.794551843704
Nuclear repulsion energy = 124.031537208249
Numeric. integr. density = 42.000003667628
Total iterative time = 3.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.933637 0.332398 1.576637 0.000736 -0.000145 -0.000037
2 C 0.466416 -1.036582 1.371457 0.000000 0.000000 0.000000
3 H 1.493893 0.524247 2.279209 0.000000 0.000000 0.000000
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 458.8 date: Tue Jan 24 05:01:53 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 458.9
Time prior to 1st pass: 458.9
Total DFT energy = -897.315663003265
One electron energy = -1492.934180806665
Coulomb energy = 531.663885961380
Exchange-Corr. energy = -59.792350901781
Nuclear repulsion energy = 123.746982743801
Numeric. integr. density = 42.000003604059
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.953637 0.332398 1.576637 -0.000733 0.000139 0.000036
2 C 0.466416 -1.036582 1.371457 0.000000 0.000000 0.000000
3 H 1.493893 0.524247 2.279209 0.000000 0.000000 0.000000
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 467.6 date: Tue Jan 24 05:02:02 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 467.7
Time prior to 1st pass: 467.7
Total DFT energy = -897.315666121852
One electron energy = -1493.112647288712
Coulomb energy = 531.753352357569
Exchange-Corr. energy = -59.793101255155
Nuclear repulsion energy = 123.836730064446
Numeric. integr. density = 42.000003664429
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.342398 1.576637 -0.000149 0.000125 0.000052
2 C 0.466416 -1.036582 1.371457 0.000000 0.000000 0.000000
3 H 1.493893 0.524247 2.279209 0.000000 0.000000 0.000000
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 476.4 date: Tue Jan 24 05:02:11 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 476.5
Time prior to 1st pass: 476.5
Total DFT energy = -897.315666050859
One electron energy = -1493.318747428208
Coulomb energy = 531.855788930858
Exchange-Corr. energy = -59.793790155974
Nuclear repulsion energy = 123.941082602466
Numeric. integr. density = 42.000003597287
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.322398 1.576637 0.000134 -0.000125 -0.000053
2 C 0.466416 -1.036582 1.371457 0.000000 0.000000 0.000000
3 H 1.493893 0.524247 2.279209 0.000000 0.000000 0.000000
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 485.2 date: Tue Jan 24 05:02:19 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 485.2
Time prior to 1st pass: 485.2
Total DFT energy = -897.315665777626
One electron energy = -1493.109900855509
Coulomb energy = 531.750472448160
Exchange-Corr. energy = -59.793244529017
Nuclear repulsion energy = 123.837007158739
Numeric. integr. density = 42.000003582754
Total iterative time = 2.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.586637 -0.000046 0.000053 0.000182
2 C 0.466416 -1.036582 1.371457 0.000000 0.000000 0.000000
3 H 1.493893 0.524247 2.279209 0.000000 0.000000 0.000000
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 493.2 date: Tue Jan 24 05:02:27 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 493.2
Time prior to 1st pass: 493.2
Total DFT energy = -897.315665786827
One electron energy = -1493.321548032547
Coulomb energy = 531.858697974538
Exchange-Corr. energy = -59.793645606085
Nuclear repulsion energy = 123.940829877267
Numeric. integr. density = 42.000003686378
Total iterative time = 2.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.566637 0.000029 -0.000052 -0.000184
2 C 0.466416 -1.036582 1.371457 0.000000 0.000000 0.000000
3 H 1.493893 0.524247 2.279209 0.000000 0.000000 0.000000
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 501.2 date: Tue Jan 24 05:02:35 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 501.2
Time prior to 1st pass: 501.2
Total DFT energy = -897.315659268053
One electron energy = -1493.147344708490
Coulomb energy = 531.772120049549
Exchange-Corr. energy = -59.793902532280
Nuclear repulsion energy = 123.853467923168
Numeric. integr. density = 42.000003534533
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000340 0.000144 -0.000112
2 C 0.476416 -1.036582 1.371457 0.001483 0.001039 0.000471
3 H 1.493893 0.524247 2.279209 0.000000 0.000000 0.000000
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 510.6 date: Tue Jan 24 05:02:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 510.7
Time prior to 1st pass: 510.7
Total DFT energy = -897.315659284120
One electron energy = -1493.284688094444
Coulomb energy = 531.837328996836
Exchange-Corr. energy = -59.792995548389
Nuclear repulsion energy = 123.924695361877
Numeric. integr. density = 42.000003738691
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 0.000340 -0.000151 0.000111
2 C 0.456416 -1.036582 1.371457 -0.001502 -0.001000 -0.000447
3 H 1.493893 0.524247 2.279209 0.000000 0.000000 0.000000
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 520.2 date: Tue Jan 24 05:02:54 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 520.3
Time prior to 1st pass: 520.3
Total DFT energy = -897.315654651527
One electron energy = -1493.266728761556
Coulomb energy = 531.828401441632
Exchange-Corr. energy = -59.794505482102
Nuclear repulsion energy = 123.917178150499
Numeric. integr. density = 42.000003473971
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000165 -0.000123 0.000001
2 C 0.466416 -1.026582 1.371457 0.001037 0.002387 0.001332
3 H 1.493893 0.524247 2.279209 0.000000 0.000000 0.000000
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 529.6 date: Tue Jan 24 05:03:04 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 529.7
Time prior to 1st pass: 529.7
Total DFT energy = -897.315655081832
One electron energy = -1493.164356669957
Coulomb energy = 531.780532999279
Exchange-Corr. energy = -59.792379379059
Nuclear repulsion energy = 123.860547967904
Numeric. integr. density = 42.000003779953
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 0.000148 0.000123 -0.000002
2 C 0.466416 -1.046582 1.371457 -0.001002 -0.002340 -0.001285
3 H 1.493893 0.524247 2.279209 0.000000 0.000000 0.000000
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 539.1 date: Tue Jan 24 05:03:13 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 539.2
Time prior to 1st pass: 539.2
Total DFT energy = -897.315655919697
One electron energy = -1493.066870460999
Coulomb energy = 531.729861331222
Exchange-Corr. energy = -59.792597825343
Nuclear repulsion energy = 123.813951035423
Numeric. integr. density = 42.000003791874
Total iterative time = 3.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000131 -0.000046 -0.000147
2 C 0.466416 -1.036582 1.381457 0.000482 0.001312 0.002140
3 H 1.493893 0.524247 2.279209 0.000000 0.000000 0.000000
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 548.7 date: Tue Jan 24 05:03:23 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 548.7
Time prior to 1st pass: 548.7
Total DFT energy = -897.315655906272
One electron energy = -1493.365403822668
Coulomb energy = 531.879725812234
Exchange-Corr. energy = -59.794307114118
Nuclear repulsion energy = 123.964329218280
Numeric. integr. density = 42.000003455652
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 0.000116 0.000046 0.000146
2 C 0.466416 -1.036582 1.361457 -0.000460 -0.001294 -0.002176
3 H 1.493893 0.524247 2.279209 0.000000 0.000000 0.000000
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 558.5 date: Tue Jan 24 05:03:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 558.6
Time prior to 1st pass: 558.6
Total DFT energy = -897.315661235207
One electron energy = -1493.186334774238
Coulomb energy = 531.789380622717
Exchange-Corr. energy = -59.792528269888
Nuclear repulsion energy = 123.873821186202
Numeric. integr. density = 42.000003679521
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000267 -0.000059 -0.000048
2 C 0.466416 -1.036582 1.371457 -0.000866 -0.000970 -0.000620
3 H 1.503893 0.524247 2.279209 0.001093 0.000979 0.000540
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 568.3 date: Tue Jan 24 05:03:42 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 568.3
Time prior to 1st pass: 568.3
Total DFT energy = -897.315661278029
One electron energy = -1493.245453077664
Coulomb energy = 531.819914487188
Exchange-Corr. energy = -59.794357754475
Nuclear repulsion energy = 123.904235066922
Numeric. integr. density = 42.000003571362
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 0.000253 0.000059 0.000048
2 C 0.466416 -1.036582 1.371457 0.000866 0.001003 0.000642
3 H 1.483893 0.524247 2.279209 -0.001088 -0.001014 -0.000560
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 577.9 date: Tue Jan 24 05:03:52 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 577.9
Time prior to 1st pass: 577.9
Total DFT energy = -897.315657579841
One electron energy = -1493.189522527417
Coulomb energy = 531.791375863020
Exchange-Corr. energy = -59.792265033097
Nuclear repulsion energy = 123.874754117653
Numeric. integr. density = 42.000003650744
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 0.000174 0.000012 0.000045
2 C 0.466416 -1.036582 1.371457 -0.001120 -0.001846 -0.001189
3 H 1.493893 0.534247 2.279209 0.000983 0.001828 0.001002
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 587.4 date: Tue Jan 24 05:04:02 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 587.5
Time prior to 1st pass: 587.5
Total DFT energy = -897.315657316777
One electron energy = -1493.242250529523
Coulomb energy = 531.817896707527
Exchange-Corr. energy = -59.794625668780
Nuclear repulsion energy = 123.903322174000
Numeric. integr. density = 42.000003618540
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000192 -0.000011 -0.000046
2 C 0.466416 -1.036582 1.371457 0.001156 0.001891 0.001233
3 H 1.493893 0.514247 2.279209 -0.001010 -0.001877 -0.001042
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 597.0 date: Tue Jan 24 05:04:11 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 597.1
Time prior to 1st pass: 597.1
Total DFT energy = -897.315662364546
One electron energy = -1493.186461603412
Coulomb energy = 531.789202407998
Exchange-Corr. energy = -59.792538270040
Nuclear repulsion energy = 123.874135100908
Numeric. integr. density = 42.000003527576
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000032 0.000016 0.000013
2 C 0.466416 -1.036582 1.371457 -0.000488 -0.000816 -0.000649
3 H 1.493893 0.524247 2.289209 0.000550 0.001007 0.000875
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 606.7 date: Tue Jan 24 05:04:21 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 606.7
Time prior to 1st pass: 606.7
Total DFT energy = -897.315662281307
One electron energy = -1493.245287412044
Coulomb energy = 531.820068941692
Exchange-Corr. energy = -59.794345816292
Nuclear repulsion energy = 123.903902005337
Numeric. integr. density = 42.000003726712
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 0.000015 -0.000015 -0.000013
2 C 0.466416 -1.036582 1.371457 0.000496 0.000840 0.000656
3 H 1.493893 0.524247 2.269209 -0.000550 -0.001037 -0.000881
4 S 1.464063 -1.451923 -1.746470 0.000000 0.000000 0.000000
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 616.1 date: Tue Jan 24 05:04:30 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 616.1
Time prior to 1st pass: 616.1
Total DFT energy = -897.315664122204
One electron energy = -1493.042643217022
Coulomb energy = 531.716556643054
Exchange-Corr. energy = -59.792890914296
Nuclear repulsion energy = 123.803313366060
Numeric. integr. density = 42.000003628119
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000191 0.000099 0.000208
2 C 0.466416 -1.036582 1.371457 -0.000281 0.000155 0.000203
3 H 1.493893 0.524247 2.279209 0.000062 -0.000078 -0.000014
4 S 1.474063 -1.451923 -1.746470 0.000523 -0.000135 -0.000457
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 625.7 date: Tue Jan 24 05:04:40 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 625.8
Time prior to 1st pass: 625.8
Total DFT energy = -897.315664081981
One electron energy = -1493.388813940441
Coulomb energy = 531.892588753835
Exchange-Corr. energy = -59.793991874706
Nuclear repulsion energy = 123.974552979331
Numeric. integr. density = 42.000003645361
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 0.000176 -0.000100 -0.000210
2 C 0.466416 -1.036582 1.371457 0.000283 -0.000139 -0.000193
3 H 1.493893 0.524247 2.279209 -0.000057 0.000059 0.000005
4 S 1.454063 -1.451923 -1.746470 -0.000522 0.000123 0.000457
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 635.3 date: Tue Jan 24 05:04:49 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 635.4
Time prior to 1st pass: 635.4
Total DFT energy = -897.315657000995
One electron energy = -1493.337003229208
Coulomb energy = 531.868574950700
Exchange-Corr. energy = -59.795156544473
Nuclear repulsion energy = 123.947927821985
Numeric. integr. density = 42.000003023138
Total iterative time = 3.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 0.000145 -0.000046 -0.000085
2 C 0.466416 -1.036582 1.371457 -0.000002 -0.000404 -0.000269
3 H 1.493893 0.524247 2.279209 0.000041 -0.000068 -0.000195
4 S 1.464063 -1.441923 -1.746470 -0.000126 0.001955 0.000216
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 645.0 date: Tue Jan 24 05:04:59 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 645.0
Time prior to 1st pass: 645.0
Total DFT energy = -897.315656985948
One electron energy = -1493.094272775697
Coulomb energy = 531.740474444042
Exchange-Corr. energy = -59.791734531765
Nuclear repulsion energy = 123.829875877471
Numeric. integr. density = 42.000004142612
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000162 0.000047 0.000084
2 C 0.466416 -1.036582 1.371457 0.000005 0.000421 0.000283
3 H 1.493893 0.524247 2.279209 -0.000036 0.000049 0.000183
4 S 1.464063 -1.461923 -1.746470 0.000132 -0.001931 -0.000242
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 654.5 date: Tue Jan 24 05:05:09 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 654.6
Time prior to 1st pass: 654.6
Total DFT energy = -897.315657809117
One electron energy = -1493.467677898953
Coulomb energy = 531.931180348105
Exchange-Corr. energy = -59.794669692592
Nuclear repulsion energy = 124.015509434323
Numeric. integr. density = 42.000004005031
Total iterative time = 3.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 0.000178 0.000009 -0.000090
2 C 0.466416 -1.036582 1.371457 0.000103 -0.000679 -0.001122
3 H 1.493893 0.524247 2.279209 0.000138 0.000136 -0.000298
4 S 1.464063 -1.451923 -1.736470 -0.000462 0.000234 0.001802
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 664.2 date: Tue Jan 24 05:05:18 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 664.3
Time prior to 1st pass: 664.3
Total DFT energy = -897.315657809592
One electron energy = -1492.964998277005
Coulomb energy = 531.678590105138
Exchange-Corr. energy = -59.792239816066
Nuclear repulsion energy = 123.762990178340
Numeric. integr. density = 42.000003236591
Total iterative time = 3.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000191 -0.000009 0.000088
2 C 0.466416 -1.036582 1.371457 -0.000088 0.000686 0.001092
3 H 1.493893 0.524247 2.279209 -0.000132 -0.000156 0.000285
4 S 1.464063 -1.451923 -1.756470 0.000449 -0.000219 -0.001762
5 H 1.750296 0.894724 -3.003057 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 673.9 date: Tue Jan 24 05:05:28 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 674.0
Time prior to 1st pass: 674.0
Total DFT energy = -897.315666193557
One electron energy = -1493.205426042383
Coulomb energy = 531.799994465094
Exchange-Corr. energy = -59.793385127773
Nuclear repulsion energy = 123.883150511504
Numeric. integr. density = 42.000003668957
Total iterative time = 3.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 0.000043 -0.000047 -0.000013
2 C 0.466416 -1.036582 1.371457 -0.000008 -0.000019 0.000096
3 H 1.493893 0.524247 2.279209 -0.000019 0.000021 -0.000029
4 S 1.464063 -1.451923 -1.746470 -0.000114 -0.000065 0.000036
5 H 1.760296 0.894724 -3.003057 0.000097 0.000109 -0.000090
atom: 5 xyz: 1(-) wall time: 682.7 date: Tue Jan 24 05:05:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 682.8
Time prior to 1st pass: 682.8
Total DFT energy = -897.315666269300
One electron energy = -1493.226343406359
Coulomb energy = 531.809359436514
Exchange-Corr. energy = -59.793506342707
Nuclear repulsion energy = 123.894824043252
Numeric. integr. density = 42.000003600656
Total iterative time = 3.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000059 0.000047 0.000013
2 C 0.466416 -1.036582 1.371457 0.000009 0.000035 -0.000082
3 H 1.493893 0.524247 2.279209 0.000024 -0.000040 0.000018
4 S 1.464063 -1.451923 -1.746470 0.000116 0.000054 -0.000040
5 H 1.740296 0.894724 -3.003057 -0.000090 -0.000096 0.000091
atom: 5 xyz: 2(+) wall time: 691.6 date: Tue Jan 24 05:05:46 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 691.7
Time prior to 1st pass: 691.7
Total DFT energy = -897.315660312042
One electron energy = -1493.171532174344
Coulomb energy = 531.779781402957
Exchange-Corr. energy = -59.792106856894
Nuclear repulsion energy = 123.868197316239
Numeric. integr. density = 42.000004245860
Total iterative time = 3.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000047 0.000033 -0.000016
2 C 0.466416 -1.036582 1.371457 -0.000024 0.000048 0.000237
3 H 1.493893 0.524247 2.279209 0.000013 0.000054 -0.000027
4 S 1.464063 -1.451923 -1.746470 -0.000046 -0.001411 0.000285
5 H 1.750296 0.904724 -3.003057 0.000105 0.001276 -0.000478
atom: 5 xyz: 2(-) wall time: 701.3 date: Tue Jan 24 05:05:55 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 701.4
Time prior to 1st pass: 701.4
Total DFT energy = -897.315660230538
One electron energy = -1493.260479664839
Coulomb energy = 531.829652188388
Exchange-Corr. energy = -59.794791603067
Nuclear repulsion energy = 123.909958848980
Numeric. integr. density = 42.000002909115
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 0.000031 -0.000033 0.000015
2 C 0.466416 -1.036582 1.371457 0.000026 -0.000034 -0.000222
3 H 1.493893 0.524247 2.279209 -0.000007 -0.000072 0.000017
4 S 1.464063 -1.451923 -1.746470 0.000053 0.001437 -0.000312
5 H 1.750296 0.884724 -3.003057 -0.000104 -0.001298 0.000502
atom: 5 xyz: 3(+) wall time: 711.0 date: Tue Jan 24 05:06:05 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 711.0
Time prior to 1st pass: 711.1
Total DFT energy = -897.315664394808
One electron energy = -1493.248329534811
Coulomb energy = 531.822054749742
Exchange-Corr. energy = -59.794133351454
Nuclear repulsion energy = 123.904743741715
Numeric. integr. density = 42.000003235746
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000012 -0.000030 0.000040
2 C 0.466416 -1.036582 1.371457 0.000041 0.000212 -0.000247
3 H 1.493893 0.524247 2.279209 -0.000002 -0.000013 0.000048
4 S 1.464063 -1.451923 -1.746470 0.000062 0.000320 -0.000297
5 H 1.750296 0.894724 -2.993057 -0.000089 -0.000490 0.000456
atom: 5 xyz: 3(-) wall time: 720.6 date: Tue Jan 24 05:06:15 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 720.6
Time prior to 1st pass: 720.7
Total DFT energy = -897.315664481483
One electron energy = -1493.183432886334
Coulomb energy = 531.787226845860
Exchange-Corr. energy = -59.792753632893
Nuclear repulsion energy = 123.873295191884
Numeric. integr. density = 42.000004022751
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -2.943637 0.332398 1.576637 -0.000005 0.000030 -0.000040
2 C 0.466416 -1.036582 1.371457 -0.000039 -0.000196 0.000259
3 H 1.493893 0.524247 2.279209 0.000008 -0.000005 -0.000059
4 S 1.464063 -1.451923 -1.746470 -0.000058 -0.000319 0.000291
5 H 1.750296 0.894724 -3.013057 0.000094 0.000491 -0.000452
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.0734 -0.0142 -0.0037 -0.0340 -0.0156 -0.0124 -0.0260 0.0183
2 -0.0142 0.0125 0.0053 0.0148 -0.0123 -0.0046 -0.0059 0.0011
3 -0.0037 0.0053 0.0183 -0.0112 0.0002 -0.0146 -0.0048 0.0046
4 -0.0340 0.0148 -0.0112 0.1492 0.1019 0.0465 -0.0866 -0.1138
5 -0.0156 -0.0123 0.0002 0.1019 0.2364 0.1306 -0.0986 -0.1868
6 -0.0124 -0.0046 -0.0146 0.0465 0.1306 0.2158 -0.0631 -0.1211
7 -0.0260 -0.0059 -0.0048 -0.0866 -0.0986 -0.0631 0.1091 0.0997
8 0.0183 0.0011 0.0046 -0.1138 -0.1868 -0.1211 0.0997 0.1853
9 -0.0023 0.0015 0.0013 -0.0492 -0.0828 -0.0653 0.0550 0.1022
10 -0.0183 0.0099 0.0209 -0.0282 0.0147 0.0198 0.0059 -0.0068
11 0.0154 -0.0047 -0.0084 -0.0003 -0.0413 -0.0276 0.0039 -0.0059
12 0.0184 0.0009 -0.0089 0.0095 -0.0683 -0.1107 0.0135 0.0146
13 0.0051 -0.0047 -0.0013 -0.0009 -0.0027 0.0089 -0.0022 0.0031
14 -0.0039 0.0033 -0.0016 -0.0025 0.0041 0.0230 0.0010 0.0063
15 -0.0003 -0.0030 0.0040 0.0040 0.0204 -0.0253 -0.0005 -0.0004
9 10 11 12 13 14 15
1 -0.0023 -0.0183 0.0154 0.0184 0.0051 -0.0039 -0.0003
2 0.0015 0.0099 -0.0047 0.0009 -0.0047 0.0033 -0.0030
3 0.0013 0.0209 -0.0084 -0.0089 -0.0013 -0.0016 0.0040
4 -0.0492 -0.0282 -0.0003 0.0095 -0.0009 -0.0025 0.0040
5 -0.0828 0.0147 -0.0413 -0.0683 -0.0027 0.0041 0.0204
6 -0.0653 0.0198 -0.0276 -0.1107 0.0089 0.0230 -0.0253
7 0.0550 0.0059 0.0039 0.0135 -0.0022 0.0010 -0.0005
8 0.1022 -0.0068 -0.0059 0.0146 0.0031 0.0063 -0.0004
9 0.0878 -0.0010 -0.0189 -0.0291 -0.0023 -0.0022 0.0053
10 -0.0010 0.0523 -0.0129 -0.0456 -0.0115 -0.0049 0.0060
11 -0.0189 -0.0129 0.1943 0.0228 -0.0060 -0.1424 0.0320
12 -0.0291 -0.0456 0.0228 0.1782 0.0038 0.0298 -0.0294
13 -0.0023 -0.0115 -0.0060 0.0038 0.0094 0.0103 -0.0091
14 -0.0022 -0.0049 -0.1424 0.0298 0.0103 0.1287 -0.0490
15 0.0053 0.0060 0.0320 -0.0294 -0.0091 -0.0490 0.0454
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.2272 [ -5.8944]
d_dipole_x/ = 0.4432 [ 2.1288]
d_dipole_x/ = 0.0834 [ 0.4006]
d_dipole_x/ = 0.7466 [ 3.5861]
d_dipole_x/ = -0.4365 [ -2.0964]
d_dipole_x/ = -0.2907 [ -1.3962]
d_dipole_x/ = -0.1049 [ -0.5036]
d_dipole_x/ = 0.0207 [ 0.0992]
d_dipole_x/ = -0.0687 [ -0.3299]
d_dipole_x/ = -0.4707 [ -2.2609]
d_dipole_x/ = 0.1738 [ 0.8346]
d_dipole_x/ = 0.0184 [ 0.0884]
d_dipole_x/ = 0.0664 [ 0.3191]
d_dipole_x/ = -0.2087 [ -1.0026]
d_dipole_x/ = 0.2459 [ 1.1809]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.2439 [ 1.1714]
d_dipole_y/ = -0.4345 [ -2.0870]
d_dipole_y/ = -0.0512 [ -0.2461]
d_dipole_y/ = -0.2973 [ -1.4280]
d_dipole_y/ = -0.2459 [ -1.1812]
d_dipole_y/ = 0.5569 [ 2.6749]
d_dipole_y/ = -0.0585 [ -0.2812]
d_dipole_y/ = -0.0487 [ -0.2338]
d_dipole_y/ = -0.1443 [ -0.6930]
d_dipole_y/ = 0.1858 [ 0.8926]
d_dipole_y/ = 0.1703 [ 0.8182]
d_dipole_y/ = -0.5557 [ -2.6691]
d_dipole_y/ = -0.0841 [ -0.4041]
d_dipole_y/ = -0.4431 [ -2.1283]
d_dipole_y/ = 0.2011 [ 0.9661]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.5272 [ 2.5321]
d_dipole_z/ = -0.2904 [ -1.3949]
d_dipole_z/ = -0.3767 [ -1.8096]
d_dipole_z/ = -0.5978 [ -2.8713]
d_dipole_z/ = 0.3767 [ 1.8096]
d_dipole_z/ = -0.3647 [ -1.7515]
d_dipole_z/ = 0.0242 [ 0.1164]
d_dipole_z/ = -0.2866 [ -1.3764]
d_dipole_z/ = 0.0849 [ 0.4079]
d_dipole_z/ = -0.0923 [ -0.4433]
d_dipole_z/ = -0.3443 [ -1.6537]
d_dipole_z/ = 0.2354 [ 1.1307]
d_dipole_z/ = 0.1462 [ 0.7022]
d_dipole_z/ = 0.5478 [ 2.6310]
d_dipole_z/ = -0.5834 [ -2.8021]
triangle hessian written to /Users/bylaska/Projects/Work/RUNARROWS0/dft-pbe-170730.hess
derivative dipole written to /Users/bylaska/Projects/Work/RUNARROWS0/dft-pbe-170730.fd_ddipole
Deleting state for dft with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS0/dft-pbe-170730.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
Cl 1 -2.9436367D+00 3.3239758D-01 1.5766365D+00 3.4968850D+01
C 2 4.6641616D-01 -1.0365819D+00 1.3714568D+00 1.2000000D+01
H 3 1.4938929D+00 5.2424675D-01 2.2792088D+00 1.0078250D+00
S 4 1.4640628D+00 -1.4519228D+00 -1.7464703D+00 3.1972070D+01
H 5 1.7502957D+00 8.9472388D-01 -3.0030571D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.09950D+00
2 -4.04774D-01 3.58709D-01
3 -1.05698D-01 1.50279D-01 5.23464D-01
4 -1.65935D+00 7.21656D-01 -5.45096D-01 1.24371D+01
5 -7.62375D-01 -6.00538D-01 7.92708D-03 8.49535D+00 1.96983D+01
6 -6.03965D-01 -2.25761D-01 -7.14397D-01 3.87643D+00 1.08818D+01 1.79863D+01
7 -4.38011D+00 -9.94739D-01 -8.04695D-01 -2.49054D+01 -2.83653D+01 -1.81542D+01 1.08222D+02
8 3.07933D+00 1.88801D-01 7.70178D-01 -3.27242D+01 -5.37202D+01 -3.48213D+01 9.88887D+01 1.83812D+02
9 -3.94449D-01 2.60575D-01 2.16507D-01 -1.41418D+01 -2.38024D+01 -1.87700D+01 5.45809D+01 1.01405D+02 8.71001D+01
10 -5.48767D-01 2.97174D-01 6.25933D-01 -1.44029D+00 7.50223D-01 1.01061D+00 1.04670D+00 -1.20418D+00 -1.73683D-01 1.63461D+00
11 4.59966D-01 -1.40178D-01 -2.51921D-01 -1.62836D-02 -2.10674D+00 -1.40766D+00 6.81673D-01 -1.03398D+00 -3.33025D+00 -4.02846D-01
12 5.51583D-01 2.74730D-02 -2.65798D-01 4.87244D-01 -3.48519D+00 -5.64941D+00 2.37728D+00 2.56985D+00 -5.13494D+00 -1.42725D+00
13 8.66334D-01 -7.89472D-01 -2.17409D-01 -2.50988D-01 -7.70275D-01 2.55347D+00 -2.13433D+00 3.05863D+00 -2.32150D+00 -2.02400D+00
14 -6.61897D-01 5.60840D-01 -2.67019D-01 -7.16554D-01 1.18106D+00 6.60964D+00 9.46388D-01 6.21358D+00 -2.18054D+00 -8.71562D-01
15 -5.69921D-02 -5.00583D-01 6.70681D-01 1.15357D+00 5.87234D+00 -7.27635D+00 -4.90162D-01 -4.05596D-01 5.30692D+00 1.05246D+00
11 12 13 14 15
----- ----- ----- ----- -----
11 6.07707D+00
12 7.12757D-01 5.57447D+00
13 -1.04976D+00 6.67167D-01 9.29728D+00
14 -2.50843D+01 5.25585D+00 1.02482D+01 1.27692D+02
15 5.63529D+00 -5.18292D+00 -9.02462D+00 -4.86531D+01 4.50427D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -11.19 -0.90 7.07 8.31 14.58 24.89
1 0.04960 -0.06057 0.04594 -0.04248 -0.08143 -0.02030
2 -0.04487 -0.08925 -0.03530 -0.11344 0.01603 0.04619
3 0.05945 -0.11070 0.01481 0.07467 0.02691 -0.01616
4 0.07752 -0.01581 0.02058 -0.03295 -0.05063 -0.10283
5 0.01993 0.00519 -0.09419 -0.07768 0.08666 -0.17504
6 0.08371 -0.01346 -0.00928 -0.00010 0.07570 0.03969
7 0.04383 -0.08067 0.05738 -0.03933 -0.08143 -0.04022
8 0.05038 0.05193 -0.10065 -0.10340 0.15952 -0.31736
9 0.06934 -0.02053 -0.03996 0.05172 -0.01436 0.21293
10 0.09341 0.06198 -0.02288 -0.05054 -0.06211 0.01752
11 0.00623 -0.02292 -0.14710 0.04794 -0.05469 0.00506
12 0.09059 0.01528 -0.01637 -0.02263 0.09056 0.05497
13 0.05091 0.02124 0.00241 -0.07823 -0.12591 0.24077
14 -0.00162 -0.03770 -0.16651 0.09767 -0.11461 0.08595
15 0.06631 -0.02159 -0.04678 0.06408 -0.03561 0.25683
7 8 9 10 11 12
Frequency 227.76 369.14 447.20 606.94 784.16 932.22
1 -0.08544 -0.05597 -0.00500 0.02024 -0.00964 -0.01867
2 0.03053 0.02700 -0.01883 -0.00910 0.00000 -0.00127
3 0.07468 -0.01512 -0.01288 0.00334 -0.00569 0.00005
4 -0.00151 0.19271 0.09110 -0.11644 0.00749 0.01926
5 0.00492 -0.10757 0.04802 0.03073 0.00589 0.10715
6 -0.08130 0.11232 -0.01787 0.17854 0.11952 0.02457
7 -0.03213 0.04346 0.11600 -0.08265 0.06342 0.25742
8 0.02051 0.15334 -0.00788 0.27521 -0.22345 -0.32888
9 -0.07680 -0.14507 0.04042 -0.24324 0.47153 0.48552
10 0.08678 -0.00727 -0.05860 0.01695 0.00190 0.01136
11 -0.03348 0.00463 0.00323 -0.01090 0.01377 -0.03623
12 -0.04575 -0.02562 0.01423 -0.07046 -0.03344 -0.03950
13 0.27223 -0.17368 0.82873 0.23471 0.11987 -0.19984
14 -0.06821 0.05174 -0.00395 0.02688 -0.28373 0.24433
15 -0.08398 0.13300 0.16000 0.23365 -0.63558 0.47619
13 14 15
Frequency 1138.74 2036.02 2983.21
1 -0.01422 -0.00049 0.00023
2 -0.00357 0.00069 -0.00008
3 -0.00349 -0.00058 0.00022
4 -0.03872 -0.00170 -0.03874
5 0.00380 -0.00125 -0.05897
6 0.02171 0.01898 -0.04012
7 0.81377 -0.00529 0.46364
8 -0.26033 0.02236 0.71688
9 -0.45256 -0.04376 0.42971
10 0.00525 -0.00153 -0.00030
11 0.01240 -0.02885 -0.00084
12 0.01332 0.00778 0.00119
13 -0.02541 0.09023 0.00055
14 -0.05403 0.88410 0.01408
15 -0.10475 -0.40893 0.00229
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -11.186 || -0.386 0.048 -0.392
2 -0.899 || -0.012 0.194 0.164
3 7.068 || 0.041 -0.427 0.016
4 8.310 || 0.181 0.247 -0.031
5 14.584 || 0.253 -0.049 -0.412
6 24.888 || 0.336 0.123 0.063
7 227.756 || 0.568 -0.220 -0.090
8 369.139 || 1.250 0.241 -1.754
9 447.200 || 0.756 -0.516 0.094
10 606.938 || -0.449 1.045 -0.841
11 784.161 || 0.731 -0.043 -1.330
12 932.221 || -0.211 -0.333 -0.091
13 1138.736 || -0.467 0.250 0.450
14 2036.020 || -1.367 -2.280 3.512
15 2983.208 || -0.276 -0.610 -0.648
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -11.186 || 0.013238 0.305 12.905 1.425
2 -0.899 || 0.002816 0.065 2.746 0.303
3 7.068 || 0.007992 0.184 7.791 0.860
4 8.310 || 0.004104 0.095 4.001 0.442
5 14.584 || 0.010246 0.236 9.988 1.103
6 24.888 || 0.005721 0.132 5.577 0.616
7 227.756 || 0.016411 0.379 15.999 1.766
8 369.139 || 0.203571 4.697 198.451 21.908
9 447.200 || 0.036739 0.848 35.815 3.954
10 606.938 || 0.086709 2.000 84.528 9.331
11 784.161 || 0.099942 2.306 97.428 10.756
12 932.221 || 0.007085 0.163 6.907 0.763
13 1138.736 || 0.020898 0.482 20.372 2.249
14 2036.020 || 0.840689 19.395 819.545 90.474
15 2983.208 || 0.037651 0.869 36.704 4.052
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.2016D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.10117D+00
2 -4.04924D-01 3.56954D-01
3 -1.00096D-01 1.48690D-01 5.22283D-01
4 -1.65955D+00 7.23751D-01 -5.58507D-01 1.24297D+01
5 -7.57906D-01 -5.97611D-01 5.78246D-03 8.49503D+00 1.96934D+01
6 -5.97405D-01 -2.31803D-01 -7.11771D-01 3.88791D+00 1.08770D+01 1.79912D+01
7 -4.37219D+00 -1.00420D+00 -7.98149D-01 -2.49339D+01 -2.83468D+01 -1.81423D+01 1.08221D+02
8 3.07906D+00 1.81216D-01 7.88811D-01 -3.27502D+01 -5.37345D+01 -3.48076D+01 9.88539D+01 1.83881D+02
9 -4.00136D-01 2.58077D-01 2.24704D-01 -1.41050D+01 -2.37997D+01 -1.87774D+01 5.45184D+01 1.01432D+02 8.70858D+01
10 -5.52628D-01 2.97588D-01 6.26718D-01 -1.42850D+00 7.52498D-01 1.01164D+00 1.03350D+00 -1.21912D+00 -1.90844D-01 1.63177D+00
11 4.59182D-01 -1.39705D-01 -2.51120D-01 -1.83891D-02 -2.10777D+00 -1.40946D+00 6.86572D-01 -1.02338D+00 -3.32127D+00 -4.02722D-01
12 5.53108D-01 2.87274D-02 -2.69167D-01 4.94515D-01 -3.48620D+00 -5.64999D+00 2.36797D+00 2.56738D+00 -5.13444D+00 -1.42569D+00
13 8.34477D-01 -7.84147D-01 -2.14964D-01 -1.35004D-01 -7.40316D-01 2.54765D+00 -2.24996D+00 2.88438D+00 -2.41540D+00 -2.03980D+00
14 -6.64924D-01 5.65174D-01 -2.70209D-01 -7.22595D-01 1.17180D+00 6.57932D+00 1.00850D+00 6.23343D+00 -2.12125D+00 -8.62111D-01
15 -6.41531D-02 -4.95866D-01 6.70929D-01 1.19383D+00 5.86892D+00 -7.28804D+00 -5.51836D-01 -4.30530D-01 5.30370D+00 1.03845D+00
11 12 13 14 15
----- ----- ----- ----- -----
11 6.07434D+00
12 7.15314D-01 5.57385D+00
13 -1.05962D+00 6.97631D-01 9.28929D+00
14 -2.50936D+01 5.26405D+00 1.02574D+01 1.27731D+02
15 5.63509D+00 -5.17812D+00 -9.03868D+00 -4.86391D+01 4.50577D+01
center of mass
--------------
x = -0.58376862 y = -0.56581355 z = 0.18556698
moments of inertia (a.u.)
------------------
277.875463125720 132.353221078624 229.462661327745
132.353221078624 570.447020182333 -89.335884812595
229.462661327745 -89.335884812595 411.218122688173
Rotational Constants
--------------------
A= 1.072495 cm-1 ( 1.543047 K)
B= 0.103444 cm-1 ( 0.148829 K)
C= 0.096871 cm-1 ( 0.139372 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 13.613 kcal/mol ( 0.021693 au)
Thermal correction to Energy = 16.289 kcal/mol ( 0.025958 au)
Thermal correction to Enthalpy = 16.881 kcal/mol ( 0.026902 au)
Total Entropy = 68.196 cal/mol-K
- Translational = 39.071 cal/mol-K (mol. weight = 80.9566)
- Rotational = 24.510 cal/mol-K (symmetry # = 1)
- Vibrational = 4.615 cal/mol-K
Cv (constant volume heat capacity) = 13.067 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 7.108 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 0.01882 -0.03277 -0.10151 -0.06801 -0.02415 0.00963
2 -0.00014 0.00397 -0.00203 -0.00314 -0.16250 -0.00599
3 -0.02213 0.03141 -0.12018 0.07876 0.01284 0.01806
4 0.01435 -0.01308 -0.09571 -0.06562 0.03355 -0.07892
5 -0.01419 0.04020 -0.00228 0.01249 -0.01643 -0.22577
6 -0.00278 0.11686 -0.02199 0.01423 -0.00282 0.01284
7 0.02855 -0.04638 -0.12205 -0.05421 -0.02636 -0.00150
8 0.02790 0.07276 -0.00353 0.02216 0.03758 -0.38005
9 -0.09123 0.09858 0.00998 -0.01531 -0.02788 0.19048
10 -0.02828 0.04209 -0.00448 -0.12899 0.02437 0.00095
11 -0.16440 -0.01743 0.00135 0.00142 -0.00522 -0.01236
12 0.00359 0.14219 0.00671 -0.00457 -0.00725 0.00997
13 -0.04233 0.03424 0.03266 -0.16683 -0.08857 0.20891
14 -0.22479 -0.04205 0.00282 -0.00361 -0.00574 0.08175
15 -0.11239 0.09444 0.01793 -0.02258 -0.03394 0.23308
7 8 9 10 11 12
P.Frequency 228.20 368.35 448.59 606.08 784.15 932.38
1 -0.08555 -0.05621 -0.00584 0.02020 -0.00967 -0.01865
2 0.03049 0.02750 -0.01848 -0.00903 -0.00004 -0.00126
3 0.07437 -0.01513 -0.01291 0.00354 -0.00567 0.00004
4 -0.00262 0.19115 0.09264 -0.11642 0.00771 0.01937
5 0.00465 -0.10958 0.04644 0.03041 0.00628 0.10709
6 -0.08127 0.11202 -0.01438 0.17915 0.11972 0.02414
7 -0.03269 0.04207 0.11657 -0.08359 0.06350 0.25793
8 0.01998 0.15032 -0.00292 0.27675 -0.22332 -0.32874
9 -0.07643 -0.14411 0.03604 -0.24441 0.47258 0.48423
10 0.08703 -0.00578 -0.05820 0.01717 0.00194 0.01132
11 -0.03357 0.00466 0.00298 -0.01112 0.01365 -0.03617
12 -0.04578 -0.02511 0.01321 -0.07074 -0.03362 -0.03942
13 0.27139 -0.18436 0.82945 0.22410 0.11864 -0.20034
14 -0.06821 0.05242 -0.00347 0.02715 -0.28321 0.24478
15 -0.08383 0.13168 0.16405 0.23241 -0.63453 0.47765
13 14 15
P.Frequency 1139.73 2036.16 2983.23
1 -0.01414 -0.00050 0.00023
2 -0.00358 0.00069 -0.00008
3 -0.00349 -0.00059 0.00023
4 -0.03894 -0.00169 -0.03875
5 0.00380 -0.00120 -0.05897
6 0.02172 0.01897 -0.04011
7 0.81360 -0.00511 0.46346
8 -0.26015 0.02181 0.71703
9 -0.45257 -0.04382 0.42964
10 0.00525 -0.00151 -0.00032
11 0.01242 -0.02886 -0.00084
12 0.01326 0.00779 0.00119
13 -0.02573 0.09031 -0.00016
14 -0.05471 0.88415 0.01447
15 -0.10561 -0.40883 0.00207
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.010 -0.283 0.064
2 -0.000 || -0.015 -0.032 -0.485
3 -0.000 || 0.337 0.001 0.255
4 -0.000 || -0.395 0.003 0.181
5 -0.000 || 0.136 -0.342 0.038
6 0.000 || 0.259 0.321 0.136
7 228.205 || 0.564 -0.217 -0.087
8 368.347 || 1.243 0.245 -1.752
9 448.587 || 0.771 -0.502 0.059
10 606.083 || -0.454 1.051 -0.849
11 784.148 || 0.732 -0.043 -1.328
12 932.384 || -0.208 -0.333 -0.094
13 1139.734 || -0.468 0.251 0.450
14 2036.164 || -1.367 -2.280 3.512
15 2983.226 || -0.277 -0.610 -0.648
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.003652 0.084 3.560 0.393
2 -0.000 || 0.010264 0.237 10.005 1.105
3 -0.000 || 0.007722 0.178 7.528 0.831
4 -0.000 || 0.008187 0.189 7.981 0.881
5 -0.000 || 0.005925 0.137 5.776 0.638
6 0.000 || 0.008177 0.189 7.971 0.880
7 228.205 || 0.016156 0.373 15.750 1.739
8 368.347 || 0.202523 4.672 197.430 21.795
9 448.587 || 0.036839 0.850 35.913 3.965
10 606.083 || 0.088013 2.031 85.799 9.472
11 784.148 || 0.099679 2.300 97.172 10.727
12 932.384 || 0.007070 0.163 6.892 0.761
13 1139.734 || 0.021026 0.485 20.497 2.263
14 2036.164 || 0.840927 19.401 819.777 90.499
15 2983.226 || 0.037654 0.869 36.707 4.052
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 281.7s wall: 281.7s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C1Cl1H2S1 charge=-1 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 -2.94363673 0.33239758 1.57663651 1.750
2 0.46641616 -1.03658191 1.37145684 2.096
3 1.49389288 0.52424675 2.27920883 1.172
4 1.46406278 -1.45192278 -1.74647026 2.023
5 1.75029570 0.89472388 -3.00305710 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 92, 0 ) 0
2 ( 75, 0 ) 0
3 ( 31, 0 ) 0
4 ( 85, 0 ) 0
5 ( 59, 0 ) 0
number of -cosmo- surface points = 342
molecular surface = 95.336 angstrom**2
molecular volume = 59.940 angstrom**3
G(cav/disp) = 1.337 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 17.000 1.750
2 6.000 2.096
3 1.000 1.172
4 16.000 2.023
5 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 : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : -1
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: 117
number of shells: 53
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 13.0 590
C 0.70 49 12.0 434
H 0.35 45 13.0 434
S 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 315
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=pbe formula=C1Cl1H2S1 charge=-1 mult=1
Time after variat. SCF: 730.2
Time prior to 1st pass: 730.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252564
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -897.3156667128 -1.02D+03 4.00D-07 1.64D-10 730.9
d= 0,ls=0.0,diis 2 -897.3156667126 2.32D-10 2.66D-07 7.38D-10 731.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251164
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -897.4001691354 -8.45D-02 1.08D-02 7.63D-03 732.5
d= 0,ls=0.0,diis 2 -897.4020739882 -1.90D-03 1.20D-03 1.65D-02 733.3
d= 0,ls=0.0,diis 3 -897.4046481180 -2.57D-03 5.28D-04 9.81D-04 734.2
d= 0,ls=0.0,diis 4 -897.4046794551 -3.13D-05 2.46D-04 8.31D-04 735.1
d= 0,ls=0.0,diis 5 -897.4047823925 -1.03D-04 7.90D-05 1.17D-05 735.9
d= 0,ls=0.0,diis 6 -897.4047835070 -1.11D-06 2.10D-05 4.26D-06 736.8
d= 0,ls=0.0,diis 7 -897.4047840508 -5.44D-07 5.03D-06 2.38D-07 737.6
Total DFT energy = -897.404784050767
One electron energy = -1502.325355579099
Coulomb energy = 532.534642734401
Exchange-Corr. energy = -59.825558108154
Nuclear repulsion energy = 123.889028275529
COSMO energy = 8.322458626555
Numeric. integr. density = 42.000003605358
Total iterative time = 7.5s
COSMO solvation results
-----------------------
gas phase energy = -897.315666712612
sol phase energy = -897.404784050767
(electrostatic) solvation energy = 0.089117338155 ( 55.92 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.006630D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653733 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.803354D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654014 4 S s 73 0.411091 4 S s
Vector 3 Occ=2.000000D+00 E=-9.904142D+00
MO Center= 2.5D-01, -5.5D-01, 7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.563349 2 C s 37 0.462702 2 C s
Vector 4 Occ=2.000000D+00 E=-9.155606D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610470 1 Cl s 3 0.496089 1 Cl s
2 -0.326360 1 Cl s 1 -0.121767 1 Cl s
5 0.062209 1 Cl s 6 -0.028545 1 Cl s
Vector 5 Occ=2.000000D+00 E=-7.667057D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.593026 4 S s 75 0.515655 4 S s
74 -0.319531 4 S s 73 -0.119588 4 S s
77 0.057358 4 S s
Vector 6 Occ=2.000000D+00 E=-6.980312D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.140169 1 Cl px 8 -0.460318 1 Cl py
10 0.307582 1 Cl px 11 -0.124178 1 Cl py
9 -0.073447 1 Cl pz 13 0.050623 1 Cl px
Vector 7 Occ=2.000000D+00 E=-6.972417D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.177812 1 Cl pz 12 0.317661 1 Cl pz
8 0.302187 1 Cl py 7 0.197872 1 Cl px
11 0.081501 1 Cl py 10 0.053367 1 Cl px
15 0.051972 1 Cl pz
Vector 8 Occ=2.000000D+00 E=-6.972086D+00
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.102028 1 Cl py 7 0.422137 1 Cl px
9 -0.353664 1 Cl pz 11 0.297218 1 Cl py
10 0.113852 1 Cl px 12 -0.095384 1 Cl pz
14 0.048608 1 Cl py
Vector 9 Occ=2.000000D+00 E=-5.689982D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.556879 4 S pz 83 -0.397603 4 S py
81 0.297612 4 S pz 80 -0.212423 4 S py
82 -0.176331 4 S px 79 -0.094239 4 S px
87 0.049524 4 S pz 86 -0.034804 4 S py
Vector 10 Occ=2.000000D+00 E=-5.684408D+00
MO Center= 7.8D-01, -7.7D-01, -9.3D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.578863 4 S py 84 0.346338 4 S pz
80 0.309402 4 S py 82 -0.210722 4 S px
81 0.185180 4 S pz 79 -0.112646 4 S px
86 0.050230 4 S py 87 0.030569 4 S pz
Vector 11 Occ=2.000000D+00 E=-5.679623D+00
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.651266 4 S px 79 0.348189 4 S px
84 0.263057 4 S pz 81 0.140648 4 S pz
83 0.079646 4 S py 85 0.055831 4 S px
80 0.042586 4 S py
Vector 12 Occ=2.000000D+00 E=-7.404706D-01
MO Center= -8.9D-01, -4.1D-02, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.498655 1 Cl s 6 0.479746 1 Cl s
4 -0.333633 1 Cl s 41 0.203870 2 C s
77 0.203710 4 S s 3 -0.181410 1 Cl s
78 0.129149 4 S s 76 -0.116484 4 S s
2 0.089390 1 Cl s 37 -0.076901 2 C s
Vector 13 Occ=2.000000D+00 E=-6.730914D-01
MO Center= 1.5D-01, -3.9D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.507566 4 S s 5 -0.316771 1 Cl s
78 0.314197 4 S s 6 -0.303528 1 Cl s
76 -0.284113 4 S s 4 0.207646 1 Cl s
75 -0.168742 4 S s 41 0.160945 2 C s
3 0.112940 1 Cl s 45 0.091443 2 C s
Vector 14 Occ=2.000000D+00 E=-5.161281D-01
MO Center= 3.0D-01, -2.1D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.351578 2 C s 77 -0.302919 4 S s
45 0.262602 2 C s 78 -0.239830 4 S s
6 -0.188244 1 Cl s 5 -0.173088 1 Cl s
76 0.165216 4 S s 90 0.154261 4 S pz
64 0.141434 3 H s 37 -0.128910 2 C s
Vector 15 Occ=2.000000D+00 E=-3.890304D-01
MO Center= 5.1D-01, -3.1D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.244345 4 S pz 89 -0.217565 4 S py
109 -0.173950 5 H s 44 -0.151111 2 C pz
43 -0.136948 2 C py 87 0.130803 4 S pz
64 -0.121194 3 H s 86 -0.115263 4 S py
108 -0.115568 5 H s 40 -0.105792 2 C pz
Vector 16 Occ=2.000000D+00 E=-3.474819D-01
MO Center= -6.1D-01, -9.7D-02, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.317981 1 Cl px 42 -0.222078 2 C px
17 -0.205587 1 Cl py 7 -0.203493 1 Cl px
19 0.164224 1 Cl px 46 -0.162477 2 C px
13 0.148617 1 Cl px 38 -0.143543 2 C px
8 0.130310 1 Cl py 88 -0.126219 4 S px
Vector 17 Occ=2.000000D+00 E=-3.034908D-01
MO Center= -1.4D-01, -4.3D-01, -4.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.295485 1 Cl pz 89 -0.274979 4 S py
78 0.221466 4 S s 21 0.191985 1 Cl pz
9 -0.184573 1 Cl pz 77 0.149331 4 S s
90 -0.148065 4 S pz 86 -0.144669 4 S py
44 0.140300 2 C pz 17 -0.135734 1 Cl py
Vector 18 Occ=2.000000D+00 E=-2.744888D-01
MO Center= -1.0D+00, -5.1D-02, 4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.414604 1 Cl py 20 0.291006 1 Cl py
8 -0.257323 1 Cl py 16 0.248041 1 Cl px
14 0.189641 1 Cl py 89 -0.181363 4 S py
19 0.169860 1 Cl px 78 0.162668 4 S s
7 -0.156044 1 Cl px 13 0.116115 1 Cl px
Vector 19 Occ=2.000000D+00 E=-2.527321D-01
MO Center= -8.2D-01, -1.0D-01, 4.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.429259 1 Cl pz 21 0.319734 1 Cl pz
9 -0.266758 1 Cl pz 15 0.198967 1 Cl pz
89 0.178119 4 S py 90 0.178959 4 S pz
17 0.135389 1 Cl py 44 -0.113785 2 C pz
78 -0.109978 4 S s 64 -0.108585 3 H s
Vector 20 Occ=2.000000D+00 E=-2.133214D-01
MO Center= 4.6D-01, -6.0D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.498716 4 S px 91 0.340137 4 S px
85 0.237757 4 S px 16 0.184922 1 Cl px
90 0.184198 4 S pz 82 -0.166942 4 S px
19 0.132035 1 Cl px 93 0.123155 4 S pz
7 -0.115173 1 Cl px 18 -0.115012 1 Cl pz
Vector 21 Occ=2.000000D+00 E=-1.611515D-01
MO Center= 8.8D-02, -5.8D-01, 5.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.351940 2 C s 47 -0.311167 2 C py
43 -0.262078 2 C py 78 -0.217239 4 S s
17 0.209478 1 Cl py 94 -0.204465 4 S s
110 0.201293 5 H s 41 0.198192 2 C s
20 0.184892 1 Cl py 39 -0.184055 2 C py
Vector 22 Occ=0.000000D+00 E=-3.965358D-02
MO Center= -1.6D-01, -2.1D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.560427 2 C s 22 -1.194746 1 Cl s
94 -0.915558 4 S s 45 0.651384 2 C s
23 -0.524206 1 Cl px 66 -0.526496 3 H s
50 -0.523149 2 C px 51 0.360023 2 C py
19 -0.351897 1 Cl px 97 -0.351589 4 S pz
Vector 23 Occ=0.000000D+00 E=-1.997735D-02
MO Center= 7.5D-01, 2.7D-01, -1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.495285 5 H s 94 -1.085236 4 S s
66 0.742796 3 H s 96 -0.607808 4 S py
50 -0.445644 2 C px 78 -0.395026 4 S s
22 -0.363966 1 Cl s 52 -0.332238 2 C pz
110 0.298155 5 H s 23 -0.295668 1 Cl px
Vector 24 Occ=0.000000D+00 E=-3.991651D-03
MO Center= -4.7D-02, -2.8D-02, 6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.297306 4 S s 49 3.004165 2 C s
66 -1.536469 3 H s 50 1.037142 2 C px
97 -0.996934 4 S pz 52 -0.871327 2 C pz
111 0.854651 5 H s 22 0.470638 1 Cl s
23 0.451665 1 Cl px 96 -0.445064 4 S py
Vector 25 Occ=0.000000D+00 E= 2.132333D-02
MO Center= 1.2D+00, -1.2D+00, -8.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.333379 2 C s 94 -1.622954 4 S s
22 -1.584693 1 Cl s 92 -0.844021 4 S py
51 0.831595 2 C py 66 -0.748706 3 H s
110 0.699925 5 H s 50 -0.689741 2 C px
97 0.595035 4 S pz 111 0.568339 5 H s
Vector 26 Occ=0.000000D+00 E= 2.698559D-02
MO Center= -1.4D-01, -2.8D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.937035 3 H s 94 -1.525468 4 S s
95 1.155695 4 S px 49 -1.007772 2 C s
52 -0.880711 2 C pz 23 0.809385 1 Cl px
51 -0.807008 2 C py 111 -0.713482 5 H s
22 0.707360 1 Cl s 97 -0.581152 4 S pz
Vector 27 Occ=0.000000D+00 E= 3.634592D-02
MO Center= 4.1D-01, -8.9D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.611740 4 S pz 66 -1.432742 3 H s
96 -1.137488 4 S py 22 -0.959814 1 Cl s
94 0.843327 4 S s 111 0.841456 5 H s
51 0.642992 2 C py 110 0.554206 5 H s
50 -0.432130 2 C px 52 0.358368 2 C pz
Vector 28 Occ=0.000000D+00 E= 5.553390D-02
MO Center= 9.3D-02, -3.9D-02, -6.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.450166 4 S s 49 -4.021308 2 C s
66 -2.008818 3 H s 52 1.929157 2 C pz
22 1.644825 1 Cl s 97 1.399225 4 S pz
50 0.929888 2 C px 25 -0.872630 1 Cl pz
110 -0.842473 5 H s 96 0.709560 4 S py
Vector 29 Occ=0.000000D+00 E= 6.448530D-02
MO Center= -9.0D-02, -4.5D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.083836 4 S s 66 -1.883370 3 H s
52 1.604235 2 C pz 49 -1.240007 2 C s
97 1.103961 4 S pz 96 1.086819 4 S py
111 0.771875 5 H s 25 0.450030 1 Cl pz
24 -0.391162 1 Cl py 51 -0.389721 2 C py
Vector 30 Occ=0.000000D+00 E= 7.163196D-02
MO Center= -1.1D+00, 2.4D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.489876 2 C s 23 -1.202952 1 Cl px
95 1.063549 4 S px 52 -0.910981 2 C pz
111 -0.900319 5 H s 24 0.760615 1 Cl py
66 -0.667544 3 H s 19 0.577331 1 Cl px
91 -0.496305 4 S px 25 0.481088 1 Cl pz
Vector 31 Occ=0.000000D+00 E= 7.515936D-02
MO Center= -6.9D-01, -2.2D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.862062 3 H s 52 -1.593589 2 C pz
111 -1.375615 5 H s 24 -1.315065 1 Cl py
96 0.867955 4 S py 22 -0.851589 1 Cl s
23 -0.685874 1 Cl px 20 0.532674 1 Cl py
50 -0.533016 2 C px 97 -0.438281 4 S pz
Vector 32 Occ=0.000000D+00 E= 8.125919D-02
MO Center= 1.2D+00, -4.2D-01, -7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.224726 2 C s 94 -2.869787 4 S s
22 -2.579372 1 Cl s 50 -2.220867 2 C px
111 1.987235 5 H s 51 1.415536 2 C py
96 -1.418923 4 S py 95 1.385017 4 S px
66 -1.131444 3 H s 110 -0.880860 5 H s
Vector 33 Occ=0.000000D+00 E= 8.452731D-02
MO Center= 3.3D-01, -7.3D-01, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.504868 4 S s 49 -3.499590 2 C s
111 -2.812314 5 H s 52 2.769166 2 C pz
66 -1.791631 3 H s 93 1.670363 4 S pz
51 1.572004 2 C py 96 0.929358 4 S py
110 0.770013 5 H s 91 -0.584964 4 S px
Vector 34 Occ=0.000000D+00 E= 1.039121D-01
MO Center= -2.2D-01, 1.4D-03, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -11.721147 4 S s 49 11.293233 2 C s
111 3.983846 5 H s 96 -3.297933 4 S py
22 -2.926832 1 Cl s 23 -2.001330 1 Cl px
51 1.981216 2 C py 97 -1.819246 4 S pz
52 -1.725252 2 C pz 65 -0.874456 3 H s
Vector 35 Occ=0.000000D+00 E= 1.064650D-01
MO Center= -8.2D-01, 2.1D-02, 4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.171683 2 C px 25 2.091222 1 Cl pz
111 1.945131 5 H s 49 -1.710111 2 C s
95 -1.673307 4 S px 22 1.251501 1 Cl s
52 -1.159054 2 C pz 110 -0.979870 5 H s
97 0.720880 4 S pz 66 -0.675252 3 H s
Vector 36 Occ=0.000000D+00 E= 1.299159D-01
MO Center= 4.3D-01, -9.2D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.510213 2 C s 94 -7.733316 4 S s
97 -5.320703 4 S pz 52 -4.267195 2 C pz
111 -3.087918 5 H s 51 -2.685373 2 C py
22 -2.217138 1 Cl s 66 2.129970 3 H s
96 1.945453 4 S py 45 -1.402286 2 C s
Vector 37 Occ=0.000000D+00 E= 1.354525D-01
MO Center= 1.1D+00, 3.6D-01, 1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.970705 2 C s 66 -7.113033 3 H s
94 -6.687622 4 S s 51 4.095476 2 C py
22 -2.470197 1 Cl s 111 2.252152 5 H s
96 -1.845360 4 S py 50 1.580271 2 C px
65 -1.490390 3 H s 93 -1.469483 4 S pz
Vector 38 Occ=0.000000D+00 E= 1.591923D-01
MO Center= -3.7D-01, -3.0D-01, 6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.397022 1 Cl s 94 -10.109146 4 S s
50 5.606338 2 C px 49 -4.879236 2 C s
23 4.078600 1 Cl px 52 -3.414398 2 C pz
97 -3.202093 4 S pz 51 -3.143964 2 C py
66 2.237134 3 H s 24 -1.792588 1 Cl py
Vector 39 Occ=0.000000D+00 E= 1.802675D-01
MO Center= 6.7D-01, 9.5D-02, 4.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.721620 2 C s 94 -8.896260 4 S s
65 -4.469670 3 H s 22 -4.010299 1 Cl s
52 -3.172918 2 C pz 97 -2.877090 4 S pz
51 1.944207 2 C py 45 1.522445 2 C s
47 1.300146 2 C py 95 1.117457 4 S px
Vector 40 Occ=0.000000D+00 E= 2.915615D-01
MO Center= 6.4D-01, -1.1D+00, -1.1D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.254600 2 C s 92 2.219746 4 S py
22 -2.207837 1 Cl s 96 -1.846187 4 S py
93 1.817736 4 S pz 65 -1.261502 3 H s
51 1.247399 2 C py 97 -1.198690 4 S pz
50 -0.896997 2 C px 78 0.772842 4 S s
Vector 41 Occ=0.000000D+00 E= 2.956168D-01
MO Center= 5.6D-01, -1.1D+00, -7.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.826126 4 S s 96 2.463133 4 S py
92 -2.313349 4 S py 93 2.125770 4 S pz
49 -1.954869 2 C s 111 -1.553939 5 H s
52 1.437039 2 C pz 97 -1.085233 4 S pz
89 0.563778 4 S py 90 -0.461936 4 S pz
Vector 42 Occ=0.000000D+00 E= 3.011184D-01
MO Center= 8.4D-01, -8.2D-01, -9.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.707632 4 S px 95 -2.024446 4 S px
94 -1.053121 4 S s 66 0.969023 3 H s
88 -0.891229 4 S px 97 -0.729337 4 S pz
52 -0.572542 2 C pz 50 0.497631 2 C px
65 -0.492671 3 H s 19 0.488010 1 Cl px
Vector 43 Occ=0.000000D+00 E= 3.232042D-01
MO Center= 2.5D-01, -4.2D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.125791 1 Cl s 50 1.304878 2 C px
23 1.123846 1 Cl px 49 -0.870210 2 C s
19 -0.692627 1 Cl px 110 -0.667909 5 H s
66 -0.628491 3 H s 103 0.554495 4 S d -2
65 -0.522419 3 H s 6 -0.514280 1 Cl s
Vector 44 Occ=0.000000D+00 E= 3.315906D-01
MO Center= 3.7D-01, -2.4D-01, -3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.884490 4 S s 110 -1.918892 5 H s
22 -1.484957 1 Cl s 50 -1.237844 2 C px
49 -0.948459 2 C s 96 0.920796 4 S py
19 -0.653027 1 Cl px 52 0.653450 2 C pz
65 0.502156 3 H s 93 0.465430 4 S pz
Vector 45 Occ=0.000000D+00 E= 3.568045D-01
MO Center= 3.8D-02, -9.7D-02, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.931452 2 C s 22 -3.967994 1 Cl s
94 -3.003187 4 S s 65 -2.323427 3 H s
51 2.038211 2 C py 66 -1.969925 3 H s
110 -1.529761 5 H s 23 -1.383581 1 Cl px
93 -1.006653 4 S pz 111 0.934882 5 H s
Vector 46 Occ=0.000000D+00 E= 3.712780D-01
MO Center= 5.4D-02, -2.7D-01, -4.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.625683 5 H s 94 -1.653507 4 S s
93 1.274774 4 S pz 92 -1.264528 4 S py
19 -1.076168 1 Cl px 97 -0.936020 4 S pz
23 0.823778 1 Cl px 49 0.607718 2 C s
109 -0.566790 5 H s 51 0.483410 2 C py
Vector 47 Occ=0.000000D+00 E= 3.872697D-01
MO Center= -3.9D-01, 6.0D-02, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.718156 2 C s 94 -4.304746 4 S s
22 -3.661594 1 Cl s 51 3.116328 2 C py
65 -2.688959 3 H s 66 -2.625229 3 H s
111 1.863860 5 H s 96 -1.570392 4 S py
110 -1.437335 5 H s 93 -1.427466 4 S pz
Vector 48 Occ=0.000000D+00 E= 3.982220D-01
MO Center= -1.2D+00, 2.0D-02, 5.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.862518 1 Cl px 45 -1.830870 2 C s
93 1.697015 4 S pz 110 1.452286 5 H s
97 -1.228828 4 S pz 23 -1.070042 1 Cl px
111 -0.940022 5 H s 91 -0.672043 4 S px
20 -0.646066 1 Cl py 48 0.578710 2 C pz
Vector 49 Occ=0.000000D+00 E= 4.106726D-01
MO Center= -1.2D+00, 4.7D-02, 4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.279516 4 S s 49 2.124104 2 C s
52 -1.815436 2 C pz 48 1.384215 2 C pz
97 -1.216718 4 S pz 25 1.093548 1 Cl pz
19 -1.064490 1 Cl px 21 -1.001147 1 Cl pz
78 0.990974 4 S s 93 0.859335 4 S pz
Vector 50 Occ=0.000000D+00 E= 4.288440D-01
MO Center= -1.3D+00, 1.3D-01, 8.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.040796 2 C s 94 -1.684792 4 S s
22 -1.072980 1 Cl s 20 0.905829 1 Cl py
110 -0.690983 5 H s 32 0.679075 1 Cl d -1
52 -0.671426 2 C pz 23 -0.542414 1 Cl px
92 0.543197 4 S py 24 -0.506948 1 Cl py
Vector 51 Occ=0.000000D+00 E= 4.377845D-01
MO Center= -1.3D+00, 2.7D-01, 7.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.805146 1 Cl py 24 -1.279848 1 Cl py
21 -0.941328 1 Cl pz 51 0.881249 2 C py
66 -0.801550 3 H s 17 -0.788743 1 Cl py
94 0.756440 4 S s 25 0.717601 1 Cl pz
65 -0.662437 3 H s 50 0.491471 2 C px
Vector 52 Occ=0.000000D+00 E= 4.450559D-01
MO Center= -1.1D+00, 6.4D-02, 5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.986338 5 H s 111 -1.562976 5 H s
66 1.547697 3 H s 21 1.422121 1 Cl pz
49 -1.182456 2 C s 97 -1.172733 4 S pz
25 -1.149383 1 Cl pz 93 1.154532 4 S pz
92 -1.019890 4 S py 20 0.877184 1 Cl py
Vector 53 Occ=0.000000D+00 E= 4.721570D-01
MO Center= -4.0D-01, -2.4D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.100104 4 S s 22 -2.073840 1 Cl s
111 -1.710295 5 H s 46 -1.572109 2 C px
93 1.387863 4 S pz 49 1.328678 2 C s
19 -1.321613 1 Cl px 48 0.796762 2 C pz
21 0.758994 1 Cl pz 65 -0.755042 3 H s
Vector 54 Occ=0.000000D+00 E= 5.059596D-01
MO Center= 3.7D-01, -3.2D-01, 8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.614294 2 C s 65 -2.731944 3 H s
66 -2.310882 3 H s 94 -2.277275 4 S s
51 2.152463 2 C py 22 -1.850970 1 Cl s
45 1.853151 2 C s 48 -1.633289 2 C pz
93 -1.441055 4 S pz 78 -1.371084 4 S s
Vector 55 Occ=0.000000D+00 E= 5.445171D-01
MO Center= 4.3D-01, -2.3D-01, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.776269 4 S s 49 -3.811651 2 C s
78 -2.177891 4 S s 65 1.759071 3 H s
47 -1.334333 2 C py 52 1.268478 2 C pz
97 1.180866 4 S pz 66 -1.144969 3 H s
48 -1.030985 2 C pz 45 -0.933058 2 C s
Vector 56 Occ=0.000000D+00 E= 5.670103D-01
MO Center= 7.1D-01, 1.1D-01, 9.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.149981 2 C s 65 -4.885503 3 H s
94 -2.970536 4 S s 45 2.560011 2 C s
46 1.968678 2 C px 22 -1.826538 1 Cl s
47 1.799101 2 C py 52 -1.645965 2 C pz
48 1.564556 2 C pz 66 1.348200 3 H s
Vector 57 Occ=0.000000D+00 E= 5.933122D-01
MO Center= -5.3D-01, -1.8D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.727889 4 S s 48 1.608937 2 C pz
46 -1.452021 2 C px 22 -1.439928 1 Cl s
93 1.083428 4 S pz 19 -0.946600 1 Cl px
21 -0.849358 1 Cl pz 66 0.813289 3 H s
47 0.757507 2 C py 25 0.640509 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 6.367223D-01
MO Center= 3.3D-01, -1.1D+00, 6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.309860 2 C s 22 -3.071535 1 Cl s
47 1.908179 2 C py 78 -1.896564 4 S s
94 -1.896509 4 S s 97 -1.802390 4 S pz
111 -1.410485 5 H s 96 1.292594 4 S py
92 -1.232827 4 S py 52 -0.889269 2 C pz
Vector 59 Occ=0.000000D+00 E= 6.514710D-01
MO Center= -6.1D-01, -1.4D-01, 7.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.219823 1 Cl s 94 -2.420938 4 S s
50 1.960718 2 C px 45 -1.319305 2 C s
97 -1.159054 4 S pz 46 -1.147258 2 C px
78 1.045413 4 S s 6 -0.982235 1 Cl s
52 -0.899619 2 C pz 48 0.700080 2 C pz
Vector 60 Occ=0.000000D+00 E= 6.863338D-01
MO Center= 4.4D-01, -3.3D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.793248 4 S s 94 -2.260271 4 S s
66 2.029433 3 H s 47 1.893898 2 C py
49 -1.758481 2 C s 64 -1.590781 3 H s
48 1.561007 2 C pz 51 -1.260590 2 C py
77 -1.254306 4 S s 45 1.067676 2 C s
Vector 61 Occ=0.000000D+00 E= 7.180408D-01
MO Center= 6.5D-01, 6.0D-02, -2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.405835 4 S s 65 -0.993791 3 H s
45 0.973709 2 C s 47 0.698299 2 C py
117 -0.621990 5 H pz 22 -0.608961 1 Cl s
78 -0.593369 4 S s 92 -0.586152 4 S py
109 0.559708 5 H s 93 0.541977 4 S pz
Vector 62 Occ=0.000000D+00 E= 7.476390D-01
MO Center= 4.4D-01, -9.4D-03, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.835208 4 S s 78 -1.553639 4 S s
45 1.397581 2 C s 49 -1.204580 2 C s
46 1.091123 2 C px 22 -0.927535 1 Cl s
96 0.756232 4 S py 50 -0.726205 2 C px
115 0.717992 5 H px 52 0.697444 2 C pz
Vector 63 Occ=0.000000D+00 E= 7.866702D-01
MO Center= 6.9D-01, -6.4D-01, -6.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.805085 2 C s 78 -3.002351 4 S s
94 -1.721744 4 S s 77 1.550123 4 S s
52 -1.226981 2 C pz 111 -0.925986 5 H s
110 0.896074 5 H s 92 -0.750366 4 S py
65 -0.729987 3 H s 66 -0.714700 3 H s
Vector 64 Occ=0.000000D+00 E= 8.036414D-01
MO Center= 4.5D-01, 2.4D-02, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.568936 2 C s 45 -1.366770 2 C s
78 1.350617 4 S s 94 -1.297923 4 S s
115 0.884214 5 H px 64 0.864771 3 H s
51 0.751116 2 C py 66 -0.701632 3 H s
22 -0.679711 1 Cl s 46 -0.655220 2 C px
Vector 65 Occ=0.000000D+00 E= 8.812796D-01
MO Center= 2.3D-01, -5.5D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.059053 2 C s 45 5.768298 2 C s
94 4.499564 4 S s 78 -3.393625 4 S s
64 -2.180221 3 H s 97 1.698330 4 S pz
41 -1.423833 2 C s 93 -1.347036 4 S pz
77 1.193141 4 S s 96 1.109930 4 S py
Vector 66 Occ=0.000000D+00 E= 8.936026D-01
MO Center= 3.0D-01, -1.3D-01, -8.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.431960 1 Cl s 49 -4.048500 2 C s
94 -1.806109 4 S s 45 -1.648886 2 C s
51 -1.580330 2 C py 78 1.528640 4 S s
50 1.424678 2 C px 23 1.321550 1 Cl px
65 1.243691 3 H s 48 1.136599 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.013029D+00
MO Center= -1.7D-02, -2.7D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.520126 1 Cl s 6 1.401552 1 Cl s
48 1.094618 2 C pz 5 -0.943703 1 Cl s
50 -0.736091 2 C px 46 0.732425 2 C px
45 -0.680941 2 C s 47 -0.671502 2 C py
23 -0.646033 1 Cl px 78 0.633430 4 S s
Vector 68 Occ=0.000000D+00 E= 1.052443D+00
MO Center= -1.9D-01, -2.1D-01, 6.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.743433 2 C s 22 2.533920 1 Cl s
64 -2.228772 3 H s 45 1.999732 2 C s
6 -1.691744 1 Cl s 5 1.536488 1 Cl s
23 1.156992 1 Cl px 58 0.986320 2 C d -2
46 0.895798 2 C px 51 -0.808101 2 C py
Vector 69 Occ=0.000000D+00 E= 1.112031D+00
MO Center= 3.6D-01, -2.0D-01, 6.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.534317 2 C s 45 2.167212 2 C s
22 -1.597151 1 Cl s 78 -1.530202 4 S s
65 -1.173872 3 H s 47 1.139605 2 C py
61 1.046653 2 C d 1 62 -0.940648 2 C d 2
48 -0.915098 2 C pz 72 0.872888 3 H pz
Vector 70 Occ=0.000000D+00 E= 1.164004D+00
MO Center= 2.6D-01, -7.0D-02, 4.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.694885 2 C s 78 -2.055114 4 S s
6 -1.772277 1 Cl s 65 -1.445757 3 H s
49 1.341250 2 C s 72 1.134818 3 H pz
89 -0.996472 4 S py 48 -0.981605 2 C pz
5 0.968003 1 Cl s 19 -0.907084 1 Cl px
Vector 71 Occ=0.000000D+00 E= 1.206300D+00
MO Center= 1.2D-01, -4.3D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.345650 2 C s 78 -3.555306 4 S s
48 -2.564717 2 C pz 90 -1.964449 4 S pz
60 1.557471 2 C d 0 6 -1.535609 1 Cl s
93 -1.355354 4 S pz 97 0.976765 4 S pz
66 -0.970550 3 H s 65 -0.962952 3 H s
Vector 72 Occ=0.000000D+00 E= 1.262059D+00
MO Center= 7.0D-01, 2.0D-01, -1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.894970 2 C s 78 2.534224 4 S s
110 -2.421496 5 H s 116 2.041203 5 H py
94 -1.759285 4 S s 109 -1.601947 5 H s
89 1.511691 4 S py 6 -1.344915 1 Cl s
117 -1.131814 5 H pz 92 1.080596 4 S py
Vector 73 Occ=0.000000D+00 E= 1.285997D+00
MO Center= -1.3D-01, -3.0D-01, 7.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.564404 1 Cl s 46 3.020076 2 C px
48 -2.718371 2 C pz 78 -2.112980 4 S s
94 1.908377 4 S s 22 -1.856951 1 Cl s
47 -1.703096 2 C py 19 1.561521 1 Cl px
90 -1.555577 4 S pz 60 1.481386 2 C d 0
Vector 74 Occ=0.000000D+00 E= 1.446922D+00
MO Center= 6.7D-01, 9.5D-02, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.562496 2 C s 64 -4.324328 3 H s
65 -3.830873 3 H s 45 3.392677 2 C s
94 -2.404163 4 S s 47 2.343528 2 C py
71 2.195720 3 H py 22 -1.861385 1 Cl s
46 1.825968 2 C px 48 1.798127 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.657797D+00
MO Center= 7.6D-01, -7.6D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.033765 4 S px 85 -1.698989 4 S px
91 -1.251222 4 S px 49 0.668351 2 C s
90 0.659713 4 S pz 66 -0.652867 3 H s
95 0.648550 4 S px 87 -0.590859 4 S pz
93 -0.521553 4 S pz 46 -0.503987 2 C px
Vector 76 Occ=0.000000D+00 E= 1.719213D+00
MO Center= 7.5D-01, -9.0D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.925170 4 S py 78 1.992039 4 S s
86 -1.855806 4 S py 92 -1.133537 4 S py
109 -1.123594 5 H s 48 0.991595 2 C pz
45 -0.966461 2 C s 94 -0.865803 4 S s
116 0.580636 5 H py 96 0.512068 4 S py
Vector 77 Occ=0.000000D+00 E= 1.873587D+00
MO Center= 7.4D-01, -8.0D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.392052 4 S pz 94 -2.658562 4 S s
45 -2.230354 2 C s 78 1.840216 4 S s
87 -1.728801 4 S pz 48 1.706114 2 C pz
49 1.473840 2 C s 52 -1.112947 2 C pz
88 -1.115434 4 S px 109 0.782852 5 H s
Vector 78 Occ=0.000000D+00 E= 2.124340D+00
MO Center= 4.6D-01, -6.3D-01, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.968016 4 S d -2 103 -0.707313 4 S d -2
49 -0.616503 2 C s 64 -0.612451 3 H s
15 -0.463024 1 Cl pz 18 0.454684 1 Cl pz
94 0.389290 4 S s 66 0.350369 3 H s
65 0.338006 3 H s 17 -0.321121 1 Cl py
Vector 79 Occ=0.000000D+00 E= 2.153360D+00
MO Center= 1.5D-01, -5.3D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.483205 4 S s 17 -0.916707 1 Cl py
14 0.878828 1 Cl py 102 0.876277 4 S d 2
107 -0.837834 4 S d 2 109 -0.774942 5 H s
45 -0.747136 2 C s 89 0.678441 4 S py
20 0.556478 1 Cl py 48 0.489996 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.169867D+00
MO Center= 2.3D-01, -5.6D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.883943 1 Cl pz 15 0.842233 1 Cl pz
101 0.837521 4 S d 1 106 -0.741128 4 S d 1
78 -0.564135 4 S s 21 0.560611 1 Cl pz
45 0.406850 2 C s 100 -0.346222 4 S d 0
25 -0.338570 1 Cl pz 9 -0.335398 1 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.224362D+00
MO Center= -9.8D-01, -1.1D-01, 3.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.698092 1 Cl py 14 -1.542994 1 Cl py
20 -0.986898 1 Cl py 78 0.839862 4 S s
18 -0.673668 1 Cl pz 45 -0.627512 2 C s
15 0.614571 1 Cl pz 8 0.602808 1 Cl py
24 0.514618 1 Cl py 106 0.447090 4 S d 1
Vector 82 Occ=0.000000D+00 E= 2.240642D+00
MO Center= -9.1D-01, -3.8D-02, 3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.422472 1 Cl pz 15 -1.287499 1 Cl pz
16 1.001481 1 Cl px 94 0.934202 4 S s
21 -0.877402 1 Cl pz 13 -0.870745 1 Cl px
49 -0.779857 2 C s 45 -0.563123 2 C s
17 0.553432 1 Cl py 14 -0.514981 1 Cl py
Vector 83 Occ=0.000000D+00 E= 2.250552D+00
MO Center= 2.7D-01, -5.2D-01, -5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.157585 5 H s 104 1.128012 4 S d -1
99 -0.886473 4 S d -1 16 -0.649563 1 Cl px
13 0.541649 1 Cl px 90 0.526107 4 S pz
18 -0.492824 1 Cl pz 15 0.437840 1 Cl pz
116 -0.428889 5 H py 108 -0.366219 5 H s
Vector 84 Occ=0.000000D+00 E= 2.303059D+00
MO Center= -1.4D+00, 1.0D-01, 7.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.138433 1 Cl px 13 -0.924894 1 Cl px
28 -0.828988 1 Cl d 0 46 0.774227 2 C px
64 -0.676893 3 H s 33 0.511155 1 Cl d 0
94 -0.496659 4 S s 19 -0.477728 1 Cl px
66 0.435402 3 H s 6 0.429480 1 Cl s
Vector 85 Occ=0.000000D+00 E= 2.305711D+00
MO Center= -1.4D+00, 1.1D-01, 7.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.127553 2 C s 94 -0.962443 4 S s
27 -0.950143 1 Cl d -1 22 -0.782627 1 Cl s
65 -0.669701 3 H s 32 0.621889 1 Cl d -1
16 0.418702 1 Cl px 51 0.410494 2 C py
29 0.363642 1 Cl d 1 13 -0.326667 1 Cl px
Vector 86 Occ=0.000000D+00 E= 2.327571D+00
MO Center= -4.2D-01, -2.6D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.133440 2 C px 16 1.113962 1 Cl px
94 0.988795 4 S s 90 -0.964890 4 S pz
105 -0.947953 4 S d 0 45 0.924651 2 C s
13 -0.871488 1 Cl px 22 -0.810855 1 Cl s
18 -0.745643 1 Cl pz 100 0.694305 4 S d 0
Vector 87 Occ=0.000000D+00 E= 2.407707D+00
MO Center= -2.9D-01, -2.1D-01, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.816137 5 H s 90 1.710825 4 S pz
94 1.113282 4 S s 45 -1.055713 2 C s
105 0.928921 4 S d 0 89 -0.858795 4 S py
48 0.771158 2 C pz 22 -0.742589 1 Cl s
64 -0.721577 3 H s 107 0.700956 4 S d 2
Vector 88 Occ=0.000000D+00 E= 2.416538D+00
MO Center= -1.4D+00, 1.1D-01, 7.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.538484 2 C s 94 -0.909811 4 S s
26 0.794723 1 Cl d -2 47 0.769777 2 C py
30 0.711210 1 Cl d 2 31 -0.639250 1 Cl d -2
35 -0.583368 1 Cl d 2 22 -0.404894 1 Cl s
65 -0.403683 3 H s 45 0.386861 2 C s
Vector 89 Occ=0.000000D+00 E= 2.435341D+00
MO Center= -1.1D+00, 9.0D-03, 6.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.395347 2 C s 48 1.297591 2 C pz
78 1.088014 4 S s 90 0.937451 4 S pz
29 -0.905756 1 Cl d 1 66 0.768583 3 H s
34 0.760496 1 Cl d 1 45 -0.670953 2 C s
64 -0.614257 3 H s 93 0.595767 4 S pz
Vector 90 Occ=0.000000D+00 E= 2.525652D+00
MO Center= -6.9D-01, -9.2D-02, 7.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.701295 2 C s 49 1.657078 2 C s
46 -1.186529 2 C px 6 -1.174506 1 Cl s
90 -0.928871 4 S pz 22 -0.867580 1 Cl s
109 -0.825956 5 H s 19 -0.801245 1 Cl px
64 0.729840 3 H s 65 -0.618637 3 H s
Vector 91 Occ=0.000000D+00 E= 2.576179D+00
MO Center= 7.4D-01, 1.3D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.789042 5 H s 78 -2.380426 4 S s
45 2.159956 2 C s 94 1.523836 4 S s
108 -1.420436 5 H s 110 -1.267045 5 H s
64 -1.073067 3 H s 48 -0.966398 2 C pz
89 -0.949084 4 S py 96 0.753589 4 S py
Vector 92 Occ=0.000000D+00 E= 2.673390D+00
MO Center= 5.8D-01, 9.7D-02, 6.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.955424 3 H s 45 -3.196195 2 C s
49 2.616199 2 C s 47 -1.595231 2 C py
63 -1.403446 3 H s 109 1.367681 5 H s
51 1.128897 2 C py 66 -1.122136 3 H s
71 -0.931396 3 H py 90 0.837854 4 S pz
Vector 93 Occ=0.000000D+00 E= 2.880442D+00
MO Center= 2.1D-01, -4.5D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.072300 2 C s 49 -2.642633 2 C s
64 -2.383475 3 H s 78 -2.255973 4 S s
90 -1.946808 4 S pz 94 1.867731 4 S s
43 1.470510 2 C py 6 -1.113380 1 Cl s
44 -1.061149 2 C pz 16 -0.847649 1 Cl px
Vector 94 Occ=0.000000D+00 E= 3.074038D+00
MO Center= -5.0D-02, -3.5D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.505926 2 C px 6 1.496931 1 Cl s
16 1.344128 1 Cl px 64 -1.125454 3 H s
38 -0.957710 2 C px 46 0.923242 2 C px
13 -0.830706 1 Cl px 78 -0.808219 4 S s
90 -0.768738 4 S pz 62 -0.589204 2 C d 2
Vector 95 Occ=0.000000D+00 E= 3.131797D+00
MO Center= 3.2D-01, -3.9D-01, 7.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.480740 3 H s 45 -1.123842 2 C s
44 -0.874320 2 C pz 49 0.827758 2 C s
43 -0.798159 2 C py 59 -0.672301 2 C d -1
58 -0.668908 2 C d -2 61 0.583281 2 C d 1
47 -0.555122 2 C py 54 0.518590 2 C d -1
Vector 96 Occ=0.000000D+00 E= 3.257247D+00
MO Center= 3.0D-01, -3.8D-01, 7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.129498 3 H s 43 -1.659913 2 C py
44 -1.635706 2 C pz 45 -1.252856 2 C s
71 -1.219215 3 H py 42 -1.178882 2 C px
65 1.014292 3 H s 90 -0.878330 4 S pz
40 0.812323 2 C pz 39 0.770316 2 C py
Vector 97 Occ=0.000000D+00 E= 3.315078D+00
MO Center= 2.7D-01, -4.8D-01, 7.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.529064 2 C s 64 1.985519 3 H s
58 -0.855857 2 C d -2 45 -0.771588 2 C s
48 -0.745255 2 C pz 66 -0.699668 3 H s
22 -0.694191 1 Cl s 94 -0.683737 4 S s
47 -0.659731 2 C py 43 -0.649714 2 C py
Vector 98 Occ=0.000000D+00 E= 3.352121D+00
MO Center= 1.5D-01, -4.6D-01, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.128042 3 H s 49 1.023309 2 C s
57 -0.871945 2 C d 2 90 -0.772033 4 S pz
62 0.701472 2 C d 2 44 -0.686263 2 C pz
16 0.598996 1 Cl px 43 -0.569204 2 C py
48 -0.559992 2 C pz 6 0.521978 1 Cl s
Vector 99 Occ=0.000000D+00 E= 3.391627D+00
MO Center= 2.3D-01, -5.2D-01, 7.4D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.241994 3 H s 56 0.959942 2 C d 1
45 -0.712210 2 C s 61 -0.638625 2 C d 1
59 -0.594688 2 C d -1 46 -0.578541 2 C px
54 0.559591 2 C d -1 48 -0.520088 2 C pz
43 -0.494956 2 C py 49 -0.413055 2 C s
Vector 100 Occ=0.000000D+00 E= 3.525713D+00
MO Center= 2.7D-01, -5.1D-01, 7.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.641370 4 S s 48 1.293221 2 C pz
6 -1.247486 1 Cl s 60 -1.178518 2 C d 0
46 -1.119963 2 C px 55 0.964694 2 C d 0
94 -0.906157 4 S s 47 0.753775 2 C py
16 -0.683475 1 Cl px 64 -0.679049 3 H s
Vector 101 Occ=0.000000D+00 E= 3.692124D+00
MO Center= 9.3D-01, 4.8D-01, -1.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.177212 5 H px 115 -0.764992 5 H px
114 0.401316 5 H pz 22 -0.347003 1 Cl s
117 -0.262835 5 H pz 91 0.260578 4 S px
49 0.182630 2 C s 45 -0.171130 2 C s
46 -0.170786 2 C px 50 -0.163113 2 C px
Vector 102 Occ=0.000000D+00 E= 3.745069D+00
MO Center= 9.0D-01, 4.4D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.123398 2 C s 114 0.840163 5 H pz
22 -0.788926 1 Cl s 113 0.786165 5 H py
116 -0.639149 5 H py 78 -0.505453 4 S s
117 -0.496319 5 H pz 65 -0.482340 3 H s
51 0.414696 2 C py 94 0.372010 4 S s
Vector 103 Occ=0.000000D+00 E= 3.861681D+00
MO Center= 8.8D-01, 4.3D-01, -9.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.713536 4 S s 116 1.016293 5 H py
113 -0.973395 5 H py 110 -0.896251 5 H s
48 0.613887 2 C pz 117 -0.609170 5 H pz
114 0.596389 5 H pz 89 0.587709 4 S py
45 -0.556930 2 C s 69 0.501735 3 H pz
Vector 104 Occ=0.000000D+00 E= 3.927670D+00
MO Center= 7.1D-01, 1.7D-01, 1.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.453303 2 C s 67 -0.953360 3 H px
70 0.933482 3 H px 94 -0.835942 4 S s
68 0.656775 3 H py 47 0.591351 2 C py
46 -0.463387 2 C px 65 -0.445634 3 H s
71 -0.438658 3 H py 62 -0.420610 2 C d 2
Vector 105 Occ=0.000000D+00 E= 3.971904D+00
MO Center= 7.6D-01, 2.3D-01, 4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.775823 2 C s 22 -1.388163 1 Cl s
72 0.962254 3 H pz 69 -0.920594 3 H pz
65 -0.729375 3 H s 110 -0.689813 5 H s
94 -0.569036 4 S s 114 0.563861 5 H pz
117 -0.550834 5 H pz 51 0.499132 2 C py
Vector 106 Occ=0.000000D+00 E= 4.665442D+00
MO Center= 6.2D-01, 1.7D-02, 1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.441689 2 C s 65 -1.613828 3 H s
45 1.090887 2 C s 94 -1.038379 4 S s
68 -0.937545 3 H py 22 -0.801881 1 Cl s
67 -0.622235 3 H px 69 -0.572093 3 H pz
71 0.548220 3 H py 47 0.540480 2 C py
Vector 107 Occ=0.000000D+00 E= 7.761357D+00
MO Center= 7.7D-01, -7.5D-01, -9.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.001623 4 S s 75 -2.550002 4 S s
77 -1.844294 4 S s 78 0.818455 4 S s
49 -0.757527 2 C s 111 0.484283 5 H s
74 0.453148 4 S s 94 -0.426598 4 S s
96 -0.337512 4 S py 64 0.334346 3 H s
Vector 108 Occ=0.000000D+00 E= 9.594920D+00
MO Center= -1.6D+00, 1.8D-01, 8.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.180204 1 Cl s 3 -2.671589 1 Cl s
5 -2.046392 1 Cl s 6 1.719297 1 Cl s
22 -1.411156 1 Cl s 94 0.835829 4 S s
45 -0.672173 2 C s 50 -0.588688 2 C px
23 -0.583455 1 Cl px 2 0.480586 1 Cl s
Vector 109 Occ=0.000000D+00 E= 1.710451D+01
MO Center= 7.8D-01, -7.7D-01, -9.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.297920 4 S px 79 -1.139703 4 S px
85 -0.907439 4 S px 88 0.586323 4 S px
84 0.468124 4 S pz 81 -0.411044 4 S pz
87 -0.327787 4 S pz 91 -0.328716 4 S px
49 0.243605 2 C s 90 0.212450 4 S pz
Vector 110 Occ=0.000000D+00 E= 1.716451D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385846 4 S py 80 -1.211080 4 S py
86 -1.007038 4 S py 89 0.809165 4 S py
78 0.371465 4 S s 92 -0.309566 4 S py
45 -0.286675 2 C s 109 -0.256547 5 H s
96 0.172916 4 S py 49 -0.153528 2 C s
Vector 111 Occ=0.000000D+00 E= 1.736009D+01
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.327567 4 S pz 90 1.186800 4 S pz
81 -1.142584 4 S pz 87 -1.074423 4 S pz
45 -1.030417 2 C s 94 -0.819256 4 S s
78 0.751239 4 S s 49 0.549537 2 C s
48 0.540740 2 C pz 82 -0.477288 4 S px
Vector 112 Occ=0.000000D+00 E= 2.338998D+01
MO Center= 2.5D-01, -5.4D-01, 7.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.205313 2 C s 36 2.030538 2 C s
41 0.666894 2 C s 49 0.639179 2 C s
64 -0.604535 3 H s 94 -0.437199 4 S s
48 0.230659 2 C pz 43 0.224437 2 C py
46 0.220608 2 C px 71 0.216211 3 H py
Vector 113 Occ=0.000000D+00 E= 2.567292D+01
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.063627 1 Cl py 8 3.034248 1 Cl py
14 -2.156661 1 Cl py 12 -1.336749 1 Cl pz
9 -1.323902 1 Cl pz 17 1.128125 1 Cl py
15 0.940740 1 Cl pz 10 0.824980 1 Cl px
7 0.817041 1 Cl px 13 -0.580829 1 Cl px
Vector 114 Occ=0.000000D+00 E= 2.573620D+01
MO Center= -1.6D+00, 1.7D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.146234 1 Cl pz 9 3.117855 1 Cl pz
15 -2.225006 1 Cl pz 18 1.181812 1 Cl pz
11 1.154760 1 Cl py 8 1.144326 1 Cl py
14 -0.816476 1 Cl py 10 0.810663 1 Cl px
7 0.803449 1 Cl px 13 -0.574486 1 Cl px
Vector 115 Occ=0.000000D+00 E= 2.648997D+01
MO Center= -1.5D+00, 1.7D-01, 8.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.307640 1 Cl px 10 3.314061 1 Cl px
13 -2.490551 1 Cl px 16 1.594183 1 Cl px
8 -1.088512 1 Cl py 11 -1.090581 1 Cl py
14 0.820062 1 Cl py 6 0.777350 1 Cl s
45 -0.614254 2 C s 46 0.543542 2 C px
Vector 116 Occ=0.000000D+00 E= 1.882686D+02
MO Center= 7.7D-01, -7.7D-01, -9.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.880464 4 S s 73 -1.538450 4 S s
75 -1.363633 4 S s 76 0.906663 4 S s
77 -0.400254 4 S s 78 0.192285 4 S s
49 -0.175049 2 C s 111 0.105285 5 H s
94 -0.101865 4 S s 22 0.080891 1 Cl s
Vector 117 Occ=0.000000D+00 E= 2.148930D+02
MO Center= -1.6D+00, 1.8D-01, 8.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.918312 1 Cl s 1 -1.542226 1 Cl s
3 -1.454762 1 Cl s 4 0.992406 1 Cl s
5 -0.462624 1 Cl s 6 0.381069 1 Cl s
22 -0.321208 1 Cl s 94 0.189566 4 S s
45 -0.145432 2 C s 50 -0.135107 2 C px
center of mass
--------------
x = -0.58376862 y = -0.56581355 z = 0.18556698
moments of inertia (a.u.)
------------------
277.875463125720 132.353221078624 229.462661327745
132.353221078624 570.447020182333 -89.335884812595
229.462661327745 -89.335884812595 411.218122688173
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -21.000000 -21.000000 41.000000
1 1 0 0 0.837385 10.705760 10.705760 -20.574134
1 0 1 0 1.515114 11.947820 11.947820 -22.380526
1 0 0 1 -0.874469 -3.619329 -3.619329 6.364189
2 2 0 0 -32.807159 -110.504152 -110.504152 188.201145
2 1 1 0 2.272772 26.734761 26.734761 -51.196751
2 1 0 1 2.239557 60.030862 60.030862 -117.822168
2 0 2 0 -31.123593 -37.126773 -37.126773 43.129952
2 0 1 1 0.522856 -19.468187 -19.468187 39.459229
2 0 0 2 -30.986112 -73.772730 -73.772730 116.559348
Task times cpu: 7.7s wall: 7.7s
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-pbe-170730.movecs
Output is written to : homo-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 0.33710830000115338
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-pbe-170730.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 22 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.29098301131875953
Task times cpu: 0.5s wall: 0.5s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 80136 29347048
maximum total K-bytes 81 29348
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: 738.9s wall: 738.9s
# MYMACHINENAME: Eric Bylaska - bylaskamac :MYMACHINENAME