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=72845 datafilename=mo_orbital_nwchemarrows-2024-10-25-18-23-186193.out-539174-2024-10-25-13:37:1
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-186193/nwchemarrows-2024-10-25-18-23-186193.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-186193
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-186193
######################### START NWCHEM INPUT DECK - NWJOB 186193 ########################
#
# NWChemJobId: 671a459d2812ff2926a89b1a
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Oct 24 06:03:12 2024
# - adding tag homolumoresubmitjob:72845:homolumoresubmitjob osmiles:Cl[K]:osmiles to input deck.
#
# - pubchem_synonyms = ['potassium chloride', '7447-40-7', 'Enseal', 'Klotrix', 'Sylvite', 'Klor-Con', 'Neobakasal', 'Muriate of potash', 'Slow-K', 'Chlorvescent', 'Acronitol', 'Kalitabs', 'Kaochlor', 'Potavescent', 'Kloren', 'Pfiklor', 'Potassium monoch
#
# - queue_number = 186193
# - mformula = Cl1K1
# - name = /srv/arrows/Projects/Work/homolumo-72845.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{2} property{mo_coefficients}
# - smiles = Cl[K]
# - csmiles = Cl[K]
# - InChI = InChI=1S/ClH.K/h1H;/q;+1/p-1
# - InChIKey = WCUXLLCKKVVCTQ-UHFFFAOYSA-M
# - pubchem_cid = 4873
# - pubchem_smiles = [Cl-].[K+]
# - pubchem_iupac = potassium;chloride
# - pubchem_synonym0 = potassium chloride
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 1
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# K ________________________ Cl
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2"
#machinejob:Shirky
#vtag= homolumoresubmitjob:72845:homolumoresubmitjob osmiles:Cl[K]:osmiles
echo
start dft-b3lyp-186193
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
K -1.582989 0.000000 0.000000
Cl 1.733925 0.000000 0.000000
end
basis "ao basis" cartesian print
Cl library 6-311++G(2d,2p)
K library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 2
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 1.750000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-b3lyp-186193.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
18
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-186193.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
19
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-186193.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
17
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-186193.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
18
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 186193 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.3
--------------------------------------------------------
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 = bsc120c-pg0-9
program = /opt/nwchem/bin/nwchem
date = Fri Oct 25 19:37:03 2024
compiled = Sun_Oct_20_02:09:05_2024
source = /nwchem
nwchem branch = 7.2.3
nwchem revision = v7.2.0-beta1-670-g3b6238cd31
ga revision = 5.8.0
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-186193/nwchemarrows-2024-10-25-18-23-186193.nw
prefix = dft-b3lyp-186193.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-186193/dft-b3lyp-186193.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847640 doubles = 738.9 Mbytes
stack = 96847641 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036792 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-186193
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-186193
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 K 19.0000 -1.56632050 0.00000000 0.00000000
2 Cl 17.0000 1.75059350 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 51.5311073567
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
K -1.56632050 0.00000000 0.00000000
Cl 1.75059350 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 K | 6.26806 | 3.31691
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
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
K (Potassium)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.82594000E+05 0.000228
1 S 2.73690000E+04 0.001766
1 S 6.22917000E+03 0.009195
1 S 1.76458000E+03 0.037455
1 S 5.77051000E+02 0.122045
1 S 2.10249000E+02 0.298990
2 S 8.26178000E+01 0.405147
2 S 3.32332000E+01 0.292532
3 S 8.10649000E+00 1.000000
4 S 3.33403000E+00 1.000000
5 S 8.45544000E-01 1.000000
6 S 3.28216000E-01 1.000000
7 S 3.64035000E-02 1.000000
8 S 1.76463000E-02 1.000000
9 P 8.91054000E+02 0.002184
9 P 2.11016000E+02 0.017589
9 P 6.76714000E+01 0.081778
10 P 2.52715000E+01 0.245656
10 P 1.01390000E+01 0.433984
10 P 4.20186000E+00 0.362377
11 P 1.62507000E+00 1.000000
12 P 6.43770000E-01 1.000000
13 P 2.46130000E-01 1.000000
14 P 4.54400000E-02 1.000000
15 P 1.61600000E-02 1.000000
16 S 4.70000000E-03 1.000000
17 P 4.70000000E-03 1.000000
18 D 1.33700000E+01 0.031602
18 D 3.42100000E+00 0.156879
18 D 1.06300000E+00 0.390582
19 D 4.58000000E-01 1.000000
20 D 1.14500000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-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 -2.95991656 0.00000000 0.00000000 2.223
2 3.30814203 0.00000000 0.00000000 1.750
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 120, 0 ) 0
2 ( 112, 0 ) 0
number of -cosmo- surface points = 232
molecular surface = 91.892 angstrom**2
molecular volume = 62.783 angstrom**3
G(cav/disp) = 1.319 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 19.000 2.223
2 17.000 1.750
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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: -1058.62700495
Renormalizing density from 36.00 to 35
Non-variational initial energy
------------------------------
Total energy = -1039.791792
1-e energy = -1518.187592
2-e energy = 426.864692
HOMO = -0.794831
LUMO = -0.240282
WARNING: movecs_in_org=atomic not equal to movecs_in=/anfhome/eric.bylaska/Work/SNWC/arrows-186193/dft-b3lyp-186193.movecs
Time after variat. SCF: 2.5
Time prior to 1st pass: 2.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96841320
Stack Space remaining (MW): 96.85 96846788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1059.8054713348 -1.11D+03 1.18D-02 1.26D+00 2.9
1.19D-02 1.27D+00
d= 0,ls=0.0,diis 2 -1059.8888801179 -8.34D-02 3.93D-03 2.46D-01 3.2
3.83D-03 2.36D-01
d= 0,ls=0.0,diis 3 -1059.9347777404 -4.59D-02 7.26D-04 6.00D-03 3.4
7.28D-04 5.55D-03
d= 0,ls=0.0,diis 4 -1059.9368133001 -2.04D-03 1.45D-04 2.70D-04 3.6
1.35D-04 2.19D-04
d= 0,ls=0.0,diis 5 -1059.9369151730 -1.02D-04 2.80D-05 7.17D-06 3.7
2.84D-05 7.32D-06
Resetting Diis
d= 0,ls=0.0,diis 6 -1059.9369169365 -1.76D-06 4.35D-06 1.32D-08 4.0
4.38D-06 1.52D-08
d= 0,ls=0.0,diis 7 -1059.9369169430 -6.45D-09 1.04D-06 5.91D-09 4.3
9.43D-07 5.13D-09
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840360
Stack Space remaining (MW): 96.85 96846788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -1060.0507846354 -1.14D-01 1.12D-03 1.44D-03 4.7
1.09D-03 1.15D-03
d= 0,ls=0.0,diis 2 -1060.0526465967 -1.86D-03 2.21D-04 2.33D-04 5.0
2.25D-04 2.23D-04
d= 0,ls=0.0,diis 3 -1060.0527827159 -1.36D-04 5.63D-05 1.64D-05 5.3
5.68D-05 1.34D-05
d= 0,ls=0.0,diis 4 -1060.0527913870 -8.67D-06 5.42D-06 2.05D-07 5.6
5.94D-06 1.36D-07
d= 0,ls=0.0,diis 5 -1060.0527914869 -9.99D-08 9.83D-07 1.91D-08 5.9
1.09D-06 1.84D-08
Total DFT energy = -1060.052791486891
One electron energy = -1548.306421963767
Coulomb energy = 505.171054645464
Exchange-Corr. energy = -61.514790316848
Nuclear repulsion energy = 51.531107356688
COSMO energy = -6.933741208428
Numeric. integr. density = 34.999999963268
Total iterative time = 3.4s
COSMO solvation results
-----------------------
gas phase energy = -1059.936916942972
sol phase energy = -1060.052791486891
(electrostatic) solvation energy = 0.115874543918 ( 72.71 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.297874D+02
MO Center= -1.6D+00, 2.6D-19, -2.1D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121133 1 K s 5 0.054347 1 K s
3 0.035871 1 K s 40 0.030326 1 K dxx
43 0.030348 1 K dyy 45 0.030348 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.016082D+02
MO Center= 1.8D+00, -3.3D-17, -1.0D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411619 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.320486D+01
MO Center= -1.6D+00, 4.5D-16, -2.1D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560616 1 K s 3 0.528602 1 K s
2 -0.336805 1 K s 6 -0.223585 1 K s
5 0.172501 1 K s 1 -0.119986 1 K s
40 0.054761 1 K dxx 43 0.054843 1 K dyy
45 0.054843 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.055042D+01
MO Center= -1.6D+00, 1.5D-17, -7.2D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.916087 1 K pz 11 0.098502 1 K pz
17 0.078116 1 K pz
Vector 5 Occ=1.000000D+00 E=-1.055042D+01
MO Center= -1.6D+00, 1.1D-15, -1.2D-17, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.916087 1 K py 10 0.098502 1 K py
16 0.078116 1 K py
Vector 6 Occ=1.000000D+00 E=-1.055035D+01
MO Center= -1.6D+00, -1.6D-15, 7.5D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916130 1 K px 9 0.098507 1 K px
15 0.078130 1 K px
Vector 7 Occ=1.000000D+00 E=-9.518294D+00
MO Center= 1.8D+00, -4.2D-14, -4.6D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612126 2 Cl s 54 0.501412 2 Cl s
53 -0.327395 2 Cl s 52 -0.121808 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.293622D+00
MO Center= 1.8D+00, -5.5D-15, 5.2D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.233465 2 Cl pz 63 0.333527 2 Cl pz
66 0.053000 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.270673D+00
MO Center= 1.8D+00, 9.8D-15, -8.0D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234123 2 Cl px 61 0.333564 2 Cl px
64 0.051733 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.270346D+00
MO Center= 1.8D+00, -4.0D-14, -5.8D-15, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.234093 2 Cl py 62 0.333550 2 Cl py
65 0.051707 2 Cl py
Vector 11 Occ=1.000000D+00 E=-1.376980D+00
MO Center= -1.6D+00, -5.8D-16, -3.2D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.889248 1 K s 5 0.510945 1 K s
4 -0.430534 1 K s 3 -0.276578 1 K s
2 0.123032 1 K s 40 -0.065769 1 K dxx
43 -0.065673 1 K dyy 45 -0.065661 1 K dzz
1 0.041534 1 K s 34 -0.026615 1 K dxx
Vector 12 Occ=1.000000D+00 E=-8.514565D-01
MO Center= 1.7D+00, 9.3D-13, 6.5D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.752101 2 Cl s 55 -0.418630 2 Cl s
57 0.325150 2 Cl s 54 -0.228904 2 Cl s
53 0.112128 2 Cl s 88 0.083995 2 Cl dzz
83 0.052652 2 Cl dxx 86 0.050070 2 Cl dyy
52 0.039106 2 Cl s 73 0.027851 2 Cl s
Vector 13 Occ=1.000000D+00 E=-7.430825D-01
MO Center= -1.6D+00, 2.8D-16, 1.7D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.544793 1 K pz 23 0.349896 1 K pz
14 -0.318701 1 K pz 17 0.262301 1 K pz
11 -0.031725 1 K pz
Vector 14 Occ=1.000000D+00 E=-7.430597D-01
MO Center= -1.6D+00, -1.4D-15, -1.4D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.544792 1 K py 22 0.349887 1 K py
13 -0.318701 1 K py 16 0.262303 1 K py
10 -0.031725 1 K py
Vector 15 Occ=1.000000D+00 E=-7.430460D-01
MO Center= -1.6D+00, 1.8D-15, -1.9D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.543934 1 K px 21 0.349301 1 K px
12 -0.318229 1 K px 15 0.261933 1 K px
56 -0.044568 2 Cl s 9 -0.031678 1 K px
24 0.027584 1 K px
Vector 16 Occ=1.000000D+00 E=-4.070239D-01
MO Center= 1.7D+00, -1.6D-13, -2.1D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.608024 2 Cl pz 60 -0.368030 2 Cl pz
72 0.319320 2 Cl pz 66 0.279412 2 Cl pz
63 -0.091058 2 Cl pz 76 -0.040396 2 Cl pz
Vector 17 Occ=1.000000D+00 E=-3.631083D-01
MO Center= 1.7D+00, 1.0D-12, 1.8D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.575300 2 Cl px 70 0.367322 2 Cl px
58 -0.355959 2 Cl px 64 0.271023 2 Cl px
61 -0.087618 2 Cl px 74 -0.055224 2 Cl px
57 -0.049238 2 Cl s 18 0.038787 1 K px
6 0.030424 1 K s 73 0.026949 2 Cl s
Vector 18 Occ=1.000000D+00 E=-3.592946D-01
MO Center= 1.7D+00, -1.4D-12, -3.2D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.580418 2 Cl py 59 -0.357378 2 Cl py
71 0.357468 2 Cl py 65 0.272073 2 Cl py
62 -0.087905 2 Cl py 75 -0.034725 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.231739D-02
MO Center= -1.2D+00, -1.2D-14, 3.7D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.511231 1 K s 6 -0.319759 1 K s
30 0.292398 1 K s 57 -0.204376 2 Cl s
7 0.139198 1 K s 73 0.136240 2 Cl s
56 -0.100904 2 Cl s 49 0.086656 1 K dyy
4 0.085555 1 K s 51 0.084880 1 K dzz
Vector 20 Occ=0.000000D+00 E= 1.977568D-03
MO Center= 2.3D-02, 1.6D-12, -5.0D-11, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.855955 1 K px 8 -0.384955 1 K s
30 0.290156 1 K s 57 -0.238762 2 Cl s
73 0.197095 2 Cl s 7 0.092295 1 K s
6 0.080391 1 K s 24 0.068114 1 K px
74 0.067921 2 Cl px 27 0.058422 1 K px
Vector 21 Occ=0.000000D+00 E= 4.891431D-03
MO Center= -1.5D+00, -6.2D-12, -1.3D-14, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.961247 1 K py 25 0.081717 1 K py
75 0.049170 2 Cl py 68 -0.036559 2 Cl py
19 -0.034595 1 K py 71 -0.033050 2 Cl py
Vector 22 Occ=0.000000D+00 E= 5.009611D-03
MO Center= -1.5D+00, 6.1D-13, -1.1D-10, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.965664 1 K pz 26 0.083420 1 K pz
76 0.045891 2 Cl pz 20 -0.034450 1 K pz
69 -0.033851 2 Cl pz 72 -0.027071 2 Cl pz
Vector 23 Occ=0.000000D+00 E= 9.675451D-03
MO Center= -3.6D+00, 2.1D-11, 1.6D-10, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.672757 1 K s 30 -1.535473 1 K s
7 -0.691789 1 K s 31 0.240637 1 K px
6 -0.209405 1 K s 49 0.139371 1 K dyy
51 0.138508 1 K dzz 46 0.125432 1 K dxx
43 0.068472 1 K dyy 45 0.068407 1 K dzz
Vector 24 Occ=0.000000D+00 E= 2.653732D-02
MO Center= -6.5D-01, 7.0D-12, 1.3D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.340859 1 K px 31 -1.005491 1 K px
8 0.508155 1 K s 7 -0.383822 1 K s
30 -0.224207 1 K s 57 -0.223853 2 Cl s
74 0.139472 2 Cl px 56 -0.124324 2 Cl s
73 0.099455 2 Cl s 70 -0.083970 2 Cl px
Vector 25 Occ=0.000000D+00 E= 2.924014D-02
MO Center= -1.5D+00, -2.7D-11, -3.5D-14, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.277101 1 K py 32 -0.901106 1 K py
19 -0.097704 1 K py 68 -0.067400 2 Cl py
71 -0.044000 2 Cl py 75 0.040910 2 Cl py
13 0.035698 1 K py 59 0.034479 2 Cl py
16 -0.028158 1 K py 65 -0.028239 2 Cl py
Vector 26 Occ=0.000000D+00 E= 2.943505D-02
MO Center= -1.5D+00, 5.3D-14, -1.5D-11, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.276541 1 K pz 33 -0.896348 1 K pz
20 -0.098369 1 K pz 69 -0.063986 2 Cl pz
14 0.035918 1 K pz 76 0.034084 2 Cl pz
72 -0.032967 2 Cl pz 60 0.032274 2 Cl pz
17 -0.028320 1 K pz 85 -0.028352 2 Cl dxz
Vector 27 Occ=0.000000D+00 E= 6.560135D-02
MO Center= -7.9D-01, -1.9D-13, -4.1D-12, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.332517 1 K s 8 -2.810595 1 K s
73 -0.950567 2 Cl s 57 0.892423 2 Cl s
30 0.875163 1 K s 27 0.699933 1 K px
74 -0.645630 2 Cl px 46 -0.458952 1 K dxx
70 0.305228 2 Cl px 5 -0.300227 1 K s
Vector 28 Occ=0.000000D+00 E= 7.041342D-02
MO Center= 4.1D-02, -1.8D-12, -5.9D-12, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.455839 1 K s 8 -3.929059 1 K s
57 -0.911212 2 Cl s 74 0.906036 2 Cl px
73 0.896597 2 Cl s 30 0.688599 1 K s
27 -0.517154 1 K px 49 -0.432116 1 K dyy
51 -0.434056 1 K dzz 5 -0.309862 1 K s
Vector 29 Occ=0.000000D+00 E= 7.991267D-02
MO Center= 7.2D-01, 5.5D-12, -1.9D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.434707 2 Cl py 71 -0.597540 2 Cl py
28 -0.522628 1 K py 47 0.376484 1 K dxy
41 0.171452 1 K dxy 35 0.161903 1 K dxy
68 -0.120960 2 Cl py 65 -0.109163 2 Cl py
59 0.108549 2 Cl py 25 -0.086398 1 K py
Vector 30 Occ=0.000000D+00 E= 8.043930D-02
MO Center= 6.7D-01, -1.2D-14, 8.2D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.401750 2 Cl pz 72 -0.559545 2 Cl pz
29 -0.530432 1 K pz 48 0.400825 1 K dxz
42 0.178019 1 K dxz 36 0.169348 1 K dxz
69 -0.113816 2 Cl pz 66 -0.106667 2 Cl pz
60 0.103398 2 Cl pz 33 0.089087 1 K pz
Vector 31 Occ=0.000000D+00 E= 1.061150D-01
MO Center= -1.2D+00, -2.5D-12, 5.7D-13, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.644585 1 K py 28 -1.470795 1 K py
32 0.499397 1 K py 47 0.201086 1 K dxy
75 -0.168469 2 Cl py 19 -0.164940 1 K py
22 -0.130576 1 K py 84 -0.103648 2 Cl dxy
13 0.082353 1 K py 16 -0.080821 1 K py
Vector 32 Occ=0.000000D+00 E= 1.061878D-01
MO Center= -1.2D+00, -3.5D-13, 8.2D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.643570 1 K pz 29 -1.465024 1 K pz
33 0.498462 1 K pz 48 0.192545 1 K dxz
76 -0.188520 2 Cl pz 20 -0.164751 1 K pz
23 -0.130181 1 K pz 85 -0.117725 2 Cl dxz
14 0.082208 1 K pz 17 -0.080657 1 K pz
Vector 33 Occ=0.000000D+00 E= 1.134072D-01
MO Center= -2.1D+00, -1.1D-13, -5.4D-13, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.754353 1 K px 27 -1.669978 1 K px
7 0.624971 1 K s 57 -0.524480 2 Cl s
8 -0.475076 1 K s 31 0.470182 1 K px
73 0.365160 2 Cl s 46 -0.235501 1 K dxx
74 0.188271 2 Cl px 18 -0.151179 1 K px
Vector 34 Occ=0.000000D+00 E= 1.178795D-01
MO Center= -1.6D+00, 4.1D-13, -3.1D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.283493 1 K dyz 38 0.462075 1 K dyz
44 0.442885 1 K dyz 87 0.034304 2 Cl dyz
Vector 35 Occ=0.000000D+00 E= 1.183893D-01
MO Center= -1.5D+00, 1.0D-12, -1.4D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.645570 1 K dzz 49 0.627277 1 K dyy
39 -0.241158 1 K dzz 74 -0.231735 2 Cl px
45 -0.226569 1 K dzz 37 0.218328 1 K dyy
43 0.214511 1 K dyy 73 0.211334 2 Cl s
7 -0.208747 1 K s 24 -0.147741 1 K px
Vector 36 Occ=0.000000D+00 E= 1.200435D-01
MO Center= 4.5D-01, -1.8D-12, -1.5D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.006760 2 Cl s 74 -1.969429 2 Cl px
7 -1.596250 1 K s 57 -1.482246 2 Cl s
24 -0.817761 1 K px 70 0.607261 2 Cl px
46 0.389136 1 K dxx 27 -0.339642 1 K px
86 0.246537 2 Cl dyy 88 0.244446 2 Cl dzz
Vector 37 Occ=0.000000D+00 E= 1.264185D-01
MO Center= -1.1D+00, 3.0D-12, -2.0D-13, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.246165 1 K dxy 75 -0.820461 2 Cl py
28 0.525520 1 K py 35 0.431656 1 K dxy
41 0.403164 1 K dxy 71 0.311993 2 Cl py
25 -0.200982 1 K py 84 -0.130879 2 Cl dxy
32 -0.123039 1 K py 65 0.032045 2 Cl py
Vector 38 Occ=0.000000D+00 E= 1.266958D-01
MO Center= -1.0D+00, -1.4D-14, -2.9D-12, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.236958 1 K dxz 76 -0.839678 2 Cl pz
29 0.531750 1 K pz 36 0.427810 1 K dxz
42 0.399202 1 K dxz 72 0.314054 2 Cl pz
26 -0.200878 1 K pz 85 -0.149044 2 Cl dxz
33 -0.123517 1 K pz 79 -0.036305 2 Cl dxz
Vector 39 Occ=0.000000D+00 E= 1.582399D-01
MO Center= -1.9D-01, -1.9D-13, -3.1D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.919588 2 Cl s 57 -2.069299 2 Cl s
24 -1.772671 1 K px 74 -1.521381 2 Cl px
8 -1.378964 1 K s 46 -0.981821 1 K dxx
56 0.477724 2 Cl s 88 0.460247 2 Cl dzz
86 0.431721 2 Cl dyy 40 -0.282969 1 K dxx
Vector 40 Occ=0.000000D+00 E= 2.528749D-01
MO Center= -1.6D+00, -2.0D-13, -7.0D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.977644 1 K s 8 -4.429900 1 K s
49 -2.337451 1 K dyy 51 -2.337494 1 K dzz
46 -2.056248 1 K dxx 5 -1.133703 1 K s
6 1.104721 1 K s 43 -0.925268 1 K dyy
45 -0.925359 1 K dzz 73 -0.920922 2 Cl s
Vector 41 Occ=0.000000D+00 E= 3.940899D-01
MO Center= 1.1D+00, 6.7D-13, -7.8D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.358101 2 Cl dxz 42 0.497929 1 K dxz
79 0.348784 2 Cl dxz 36 0.333136 1 K dxz
48 -0.317761 1 K dxz 26 0.163019 1 K pz
29 -0.110692 1 K pz 20 -0.044385 1 K pz
72 -0.043397 2 Cl pz 69 0.030454 2 Cl pz
Vector 42 Occ=0.000000D+00 E= 3.949690D-01
MO Center= 1.6D+00, -2.9D-12, 7.7D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.955557 2 Cl dzz 57 -0.545250 2 Cl s
74 0.433160 2 Cl px 86 -0.422064 2 Cl dyy
70 -0.404703 2 Cl px 56 0.241925 2 Cl s
24 0.232161 1 K px 82 0.221408 2 Cl dzz
7 -0.185568 1 K s 51 0.183891 1 K dzz
Vector 43 Occ=0.000000D+00 E= 4.004668D-01
MO Center= 1.7D+00, 2.5D-13, 5.9D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.508178 2 Cl dyz 81 0.387745 2 Cl dyz
44 -0.129928 1 K dyz 50 0.095668 1 K dyz
38 -0.083344 1 K dyz
Vector 44 Occ=0.000000D+00 E= 4.186701D-01
MO Center= 8.5D-01, -6.1D-12, 6.8D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.286958 2 Cl dxy 41 0.589785 1 K dxy
47 -0.474924 1 K dxy 35 0.393184 1 K dxy
78 0.319962 2 Cl dxy 25 0.141802 1 K py
71 -0.141406 2 Cl py 28 -0.119583 1 K py
75 0.104987 2 Cl py 68 0.074339 2 Cl py
Vector 45 Occ=0.000000D+00 E= 4.315634D-01
MO Center= 1.8D+00, -9.5D-12, -7.1D-12, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.892003 2 Cl s 70 1.435970 2 Cl px
74 -1.066528 2 Cl px 86 -0.994934 2 Cl dyy
56 -0.850927 2 Cl s 67 -0.585542 2 Cl px
88 -0.404850 2 Cl dzz 40 -0.366918 1 K dxx
49 -0.329044 1 K dyy 73 -0.292652 2 Cl s
Vector 46 Occ=0.000000D+00 E= 4.444855D-01
MO Center= 1.7D+00, -2.7D-13, 1.6D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.313480 2 Cl pz 76 -1.493539 2 Cl pz
69 -1.017886 2 Cl pz 29 0.263456 1 K pz
60 0.215899 2 Cl pz 85 0.127233 2 Cl dxz
66 -0.115180 2 Cl pz 42 -0.099085 1 K dxz
36 -0.087180 1 K dxz 48 0.054190 1 K dxz
Vector 47 Occ=0.000000D+00 E= 4.547582D-01
MO Center= 1.8D+00, 1.7D-11, -1.6D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.303810 2 Cl py 75 -1.474755 2 Cl py
68 -1.047404 2 Cl py 28 0.253984 1 K py
59 0.218048 2 Cl py 84 0.194173 2 Cl dxy
65 -0.107442 2 Cl py 35 -0.064962 1 K dxy
41 -0.065071 1 K dxy 78 0.050530 2 Cl dxy
Vector 48 Occ=0.000000D+00 E= 4.683648D-01
MO Center= 1.2D+00, 7.3D-12, -1.3D-11, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.638110 2 Cl s 70 1.545985 2 Cl px
56 -1.342310 2 Cl s 83 -1.246547 2 Cl dxx
73 -1.138704 2 Cl s 7 -0.871624 1 K s
67 -0.711449 2 Cl px 88 -0.713791 2 Cl dzz
24 0.659204 1 K px 74 -0.579261 2 Cl px
Vector 49 Occ=0.000000D+00 E= 4.966030D-01
MO Center= -1.5D+00, -1.7D-15, -1.4D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.367178 1 K dyz 44 -1.081317 1 K dyz
38 -0.731987 1 K dyz 87 -0.167202 2 Cl dyz
81 -0.048986 2 Cl dyz
Vector 50 Occ=0.000000D+00 E= 4.971036D-01
MO Center= -1.5D+00, -5.1D-14, -7.1D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.702833 1 K dzz 49 0.664453 1 K dyy
43 -0.538941 1 K dyy 45 0.540378 1 K dzz
39 0.370528 1 K dzz 37 -0.360432 1 K dyy
57 -0.138470 2 Cl s 88 0.108689 2 Cl dzz
86 -0.065183 2 Cl dyy 83 0.050747 2 Cl dxx
Vector 51 Occ=0.000000D+00 E= 5.145470D-01
MO Center= 7.2D-01, -1.3D-11, 2.8D-12, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 9.486201 2 Cl s 56 -3.666598 2 Cl s
73 -2.681079 2 Cl s 83 -2.261570 2 Cl dxx
86 -2.074269 2 Cl dyy 88 -2.064566 2 Cl dzz
70 -1.234572 2 Cl px 74 1.183659 2 Cl px
27 0.697111 1 K px 8 0.690973 1 K s
Vector 52 Occ=0.000000D+00 E= 5.346697D-01
MO Center= -1.0D+00, 3.7D-14, -2.0D-12, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.447823 1 K dxz 42 -0.963109 1 K dxz
36 -0.661809 1 K dxz 85 0.647915 2 Cl dxz
72 -0.268986 2 Cl pz 79 0.189528 2 Cl dxz
69 0.130576 2 Cl pz 26 0.077246 1 K pz
76 -0.067379 2 Cl pz 20 -0.049612 1 K pz
Vector 53 Occ=0.000000D+00 E= 5.409768D-01
MO Center= -7.7D-01, 4.1D-12, 7.5D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.402595 1 K dxy 41 -0.912266 1 K dxy
84 0.781734 2 Cl dxy 35 -0.629714 1 K dxy
71 -0.267627 2 Cl py 78 0.217516 2 Cl dxy
68 0.133953 2 Cl py 25 0.083653 1 K py
75 -0.065554 2 Cl py 19 -0.057001 1 K py
Vector 54 Occ=0.000000D+00 E= 6.403025D-01
MO Center= -9.4D-01, 4.1D-13, 1.2D-12, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972560 1 K s 57 -1.704282 2 Cl s
24 1.639365 1 K px 73 -1.168671 2 Cl s
46 1.114918 1 K dxx 49 -0.841937 1 K dyy
51 -0.835762 1 K dzz 70 0.770803 2 Cl px
86 0.722646 2 Cl dyy 88 0.664908 2 Cl dzz
Vector 55 Occ=0.000000D+00 E= 7.223085D-01
MO Center= -1.6D+00, 8.3D-14, -1.2D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.823330 1 K py 19 -1.332034 1 K py
25 -0.974750 1 K py 28 0.561684 1 K py
13 0.220433 1 K py 32 -0.166045 1 K py
84 -0.089537 2 Cl dxy 16 -0.079682 1 K py
71 0.075630 2 Cl py 47 -0.061009 1 K dxy
Vector 56 Occ=0.000000D+00 E= 7.223409D-01
MO Center= -1.6D+00, -3.0D-17, -1.1D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.823594 1 K pz 20 -1.332232 1 K pz
26 -0.974561 1 K pz 29 0.561816 1 K pz
14 0.220484 1 K pz 33 -0.166022 1 K pz
85 -0.081559 2 Cl dxz 17 -0.079731 1 K pz
72 0.075952 2 Cl pz 48 -0.058991 1 K dxz
Vector 57 Occ=0.000000D+00 E= 7.718457D-01
MO Center= -1.0D+00, 2.2D-13, 6.3D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.718323 1 K px 57 -1.323721 2 Cl s
18 -1.247538 1 K px 70 0.934991 2 Cl px
24 -0.889074 1 K px 74 -0.760077 2 Cl px
56 0.675901 2 Cl s 7 -0.638349 1 K s
73 0.455892 2 Cl s 86 0.376567 2 Cl dyy
Vector 58 Occ=0.000000D+00 E= 1.112167D+00
MO Center= -1.6D+00, 8.3D-15, 1.6D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.974216 1 K s 7 -2.513948 1 K s
5 -2.090243 1 K s 40 -1.646396 1 K dxx
43 -1.616965 1 K dyy 45 -1.617001 1 K dzz
46 1.135597 1 K dxx 8 0.938678 1 K s
49 0.921770 1 K dyy 51 0.922062 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.647215D+00
MO Center= 1.7D+00, -5.0D-13, 4.9D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.129147 2 Cl s 88 -4.252544 2 Cl dzz
83 -4.207817 2 Cl dxx 86 -4.220971 2 Cl dyy
73 -1.614239 2 Cl s 55 -1.499968 2 Cl s
80 -0.777435 2 Cl dyy 77 -0.737359 2 Cl dxx
82 -0.719385 2 Cl dzz 56 -0.660860 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.983052D+00
MO Center= -1.6D+00, 1.3D-15, -6.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.306353 1 K dyz 38 2.152889 1 K dyz
50 0.703369 1 K dyz 81 -0.056689 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.983203D+00
MO Center= -1.6D+00, -1.1D-15, -4.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.151653 1 K dyy 45 1.154799 1 K dzz
37 1.074668 1 K dyy 39 -1.078142 1 K dzz
51 -0.352850 1 K dzz 49 0.350773 1 K dyy
82 0.030626 2 Cl dzz 80 -0.026056 2 Cl dyy
Vector 62 Occ=0.000000D+00 E= 1.991571D+00
MO Center= -1.5D+00, -1.6D-16, 2.0D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.298839 1 K dxz 36 2.131538 1 K dxz
48 0.742712 1 K dxz 79 0.262550 2 Cl dxz
85 -0.085960 2 Cl dxz 69 0.084031 2 Cl pz
66 -0.075259 2 Cl pz 72 -0.061782 2 Cl pz
76 -0.053982 2 Cl pz 60 0.030199 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.992203D+00
MO Center= -1.5D+00, 2.8D-14, -2.8D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.304670 1 K dxy 35 2.135968 1 K dxy
47 0.746533 1 K dxy 78 0.236750 2 Cl dxy
68 0.070600 2 Cl py 84 -0.066607 2 Cl dxy
65 -0.063219 2 Cl py 75 -0.058893 2 Cl py
71 -0.053210 2 Cl py 28 0.027272 1 K py
Vector 64 Occ=0.000000D+00 E= 2.039069D+00
MO Center= -1.2D+00, 1.6D-13, 1.4D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.430226 1 K dxx 34 -1.152019 1 K dxx
57 -1.030518 2 Cl s 7 -0.634262 1 K s
37 0.616248 1 K dyy 39 0.609097 1 K dzz
73 0.595297 2 Cl s 43 -0.549571 1 K dyy
45 -0.541621 1 K dzz 67 0.542495 2 Cl px
Vector 65 Occ=0.000000D+00 E= 2.177747D+00
MO Center= 1.7D+00, -8.5D-13, -7.4D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.130262 2 Cl pz 66 1.968972 2 Cl pz
72 1.292287 2 Cl pz 60 -0.771839 2 Cl pz
76 -0.618959 2 Cl pz 63 -0.253877 2 Cl pz
29 0.098439 1 K pz 42 -0.092539 1 K dxz
36 0.085717 1 K dxz 79 -0.025808 2 Cl dxz
Vector 66 Occ=0.000000D+00 E= 2.215468D+00
MO Center= 1.7D+00, -3.3D-12, -2.4D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.122679 2 Cl py 65 1.970843 2 Cl py
71 1.276920 2 Cl py 59 -0.773641 2 Cl py
75 -0.610934 2 Cl py 62 -0.254535 2 Cl py
28 0.096935 1 K py 41 -0.078387 1 K dxy
35 0.072370 1 K dxy 78 -0.029611 2 Cl dxy
Vector 67 Occ=0.000000D+00 E= 2.269346D+00
MO Center= 1.4D+00, 3.5D-12, -4.1D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.109243 2 Cl px 64 -1.896571 2 Cl px
57 1.611780 2 Cl s 70 -1.372002 2 Cl px
74 0.875334 2 Cl px 58 0.733762 2 Cl px
73 -0.556714 2 Cl s 83 -0.554150 2 Cl dxx
88 -0.449440 2 Cl dzz 40 -0.446086 1 K dxx
Vector 68 Occ=0.000000D+00 E= 2.273075D+00
MO Center= 1.7D+00, 1.2D-12, 2.1D-12, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.067744 2 Cl dzz 80 -0.813482 2 Cl dyy
86 0.670092 2 Cl dyy 88 -0.535283 2 Cl dzz
57 -0.352850 2 Cl s 83 0.262164 2 Cl dxx
73 0.143473 2 Cl s 77 -0.130536 2 Cl dxx
24 -0.093859 1 K px 46 -0.088900 1 K dxx
Vector 69 Occ=0.000000D+00 E= 2.275104D+00
MO Center= 1.7D+00, 9.6D-13, 2.7D-12, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.907653 2 Cl dyz 87 -1.221711 2 Cl dyz
44 -0.082128 1 K dyz 38 0.064967 1 K dyz
50 0.049471 1 K dyz
Vector 70 Occ=0.000000D+00 E= 2.296268D+00
MO Center= 1.7D+00, -6.1D-14, 4.8D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.891484 2 Cl dxz 85 -1.249309 2 Cl dxz
42 0.396325 1 K dxz 36 -0.304171 1 K dxz
48 -0.278492 1 K dxz 26 -0.082244 1 K pz
76 0.045847 2 Cl pz 69 -0.044514 2 Cl pz
66 0.038069 2 Cl pz 23 0.031197 1 K pz
Vector 71 Occ=0.000000D+00 E= 2.328074D+00
MO Center= 1.7D+00, -1.5D-12, -2.8D-13, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.896701 2 Cl dxy 84 -1.243452 2 Cl dxy
41 0.363896 1 K dxy 35 -0.275083 1 K dxy
47 -0.266261 1 K dxy 25 -0.081118 1 K py
68 -0.045773 2 Cl py 75 0.043917 2 Cl py
65 0.039465 2 Cl py 22 0.030586 1 K py
Vector 72 Occ=0.000000D+00 E= 2.386718D+00
MO Center= 1.7D+00, 1.0D-12, 1.6D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.065710 2 Cl dxx 83 -0.727284 2 Cl dxx
80 -0.699679 2 Cl dyy 86 0.540883 2 Cl dyy
73 -0.510166 2 Cl s 24 0.501083 1 K px
46 0.476617 1 K dxx 70 0.400753 2 Cl px
82 -0.391676 2 Cl dzz 88 0.347163 2 Cl dzz
Vector 73 Occ=0.000000D+00 E= 3.764632D+00
MO Center= -1.6D+00, 2.9D-15, -8.0D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.523890 1 K pz 17 -2.192137 1 K pz
23 -1.191989 1 K pz 14 0.632736 1 K pz
26 0.357106 1 K pz 29 -0.199471 1 K pz
19 -0.092966 1 K py 16 0.080746 1 K py
33 0.059813 1 K pz 11 0.053587 1 K pz
Vector 74 Occ=0.000000D+00 E= 3.764635D+00
MO Center= -1.6D+00, 1.7D-14, 1.8D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.523876 1 K py 16 -2.192136 1 K py
22 -1.191964 1 K py 13 0.632737 1 K py
25 0.357080 1 K py 28 -0.199453 1 K py
20 0.092966 1 K pz 17 -0.080746 1 K pz
32 0.059811 1 K py 10 0.053587 1 K py
Vector 75 Occ=0.000000D+00 E= 3.797625D+00
MO Center= -1.5D+00, 1.0D-16, 1.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.562231 1 K px 15 -2.199499 1 K px
21 -1.243017 1 K px 12 0.631481 1 K px
57 0.449997 2 Cl s 24 0.431004 1 K px
7 0.313564 1 K s 56 -0.260336 2 Cl s
70 -0.238297 2 Cl px 74 0.236578 2 Cl px
Vector 76 Occ=0.000000D+00 E= 4.393666D+00
MO Center= 1.7D+00, 5.4D-14, 5.6D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.465574 2 Cl s 56 7.420288 2 Cl s
86 -3.696123 2 Cl dyy 88 -3.704239 2 Cl dzz
83 -3.677518 2 Cl dxx 55 -3.617828 2 Cl s
6 -3.257491 1 K s 77 -3.154904 2 Cl dxx
80 -3.142874 2 Cl dyy 82 -3.134301 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.574343D+00
MO Center= -1.5D+00, -1.2D-14, 8.4D-14, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.221329 1 K s 5 -23.223553 1 K s
40 -9.650632 1 K dxx 43 -9.617383 1 K dyy
45 -9.617409 1 K dzz 4 1.790288 1 K s
34 0.867214 1 K dxx 37 0.850622 1 K dyy
39 0.850635 1 K dzz 57 0.796402 2 Cl s
Vector 78 Occ=0.000000D+00 E= 1.421238D+01
MO Center= 1.7D+00, -1.6D-14, -1.7D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.069302 2 Cl s 57 3.660280 2 Cl s
54 -3.139388 2 Cl s 77 -2.532469 2 Cl dxx
80 -2.530978 2 Cl dyy 82 -2.529626 2 Cl dzz
83 -1.678841 2 Cl dxx 86 -1.682160 2 Cl dyy
88 -1.682748 2 Cl dzz 55 1.434314 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.668016D+01
MO Center= -1.6D+00, -5.8D-16, 2.6D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.367071 1 K s 5 -18.659085 1 K s
4 5.951099 1 K s 40 -5.577841 1 K dxx
43 -5.572144 1 K dyy 45 -5.572145 1 K dzz
3 -3.128840 1 K s 34 1.786169 1 K dxx
37 1.783887 1 K dyy 39 1.783887 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.025593D+01
MO Center= -1.6D+00, -6.2D-15, -9.2D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.421330 1 K s 5 -48.802910 1 K s
40 -46.705888 1 K dxx 43 -46.771885 1 K dyy
45 -46.771878 1 K dzz 34 -26.270561 1 K dxx
37 -26.243967 1 K dyy 39 -26.243970 1 K dzz
3 -5.391563 1 K s 7 4.985522 1 K s
Vector 81 Occ=0.000000D+00 E= 2.570266D+01
MO Center= 1.7D+00, 1.2D-15, -6.2D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 3.437928 2 Cl pz 60 3.403283 2 Cl pz
66 -2.411773 2 Cl pz 69 1.249234 2 Cl pz
72 -0.601374 2 Cl pz 76 0.286199 2 Cl pz
29 -0.046674 1 K pz 62 -0.030070 2 Cl py
59 -0.029767 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.573947D+01
MO Center= 1.7D+00, -2.1D-14, 4.3D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.437960 2 Cl py 59 3.403447 2 Cl py
65 -2.411663 2 Cl py 68 1.248513 2 Cl py
71 -0.600721 2 Cl py 75 0.285885 2 Cl py
28 -0.046619 1 K py 63 0.030070 2 Cl pz
60 0.029768 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.585419D+01
MO Center= 1.8D+00, -6.8D-14, -2.5D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448335 2 Cl px 58 3.417304 2 Cl px
64 -2.439611 2 Cl px 6 -1.675397 1 K s
67 1.300858 2 Cl px 70 -0.701239 2 Cl px
57 0.480722 2 Cl s 43 0.415469 1 K dyy
45 0.415466 1 K dzz 40 0.378570 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.388804D+01
MO Center= -1.6D+00, 3.3D-17, -2.3D-15, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.118249 1 K pz 14 -0.770667 1 K pz
17 0.633836 1 K pz 20 -0.463014 1 K pz
23 0.192072 1 K pz 26 -0.058185 1 K pz
29 0.033123 1 K pz
Vector 85 Occ=0.000000D+00 E= 9.388805D+01
MO Center= -1.6D+00, -1.3D-15, -1.3D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.118249 1 K py 13 -0.770667 1 K py
16 0.633836 1 K py 19 -0.463014 1 K py
22 0.192072 1 K py 25 -0.058185 1 K py
28 0.033123 1 K py
Vector 86 Occ=0.000000D+00 E= 9.390731D+01
MO Center= -1.6D+00, -2.4D-16, 1.8D-16, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771327 1 K px
15 0.637022 1 K px 18 -0.470065 1 K px
21 0.199802 1 K px 57 -0.084218 2 Cl s
24 -0.075007 1 K px 7 -0.053640 1 K s
6 -0.046041 1 K s 74 -0.038229 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.209896D+02
MO Center= 1.8D+00, 4.1D-16, 3.8D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978244 2 Cl s 54 -1.762303 2 Cl s
52 -1.555118 2 Cl s 56 1.136884 2 Cl s
57 0.821566 2 Cl s 55 0.799443 2 Cl s
77 -0.600385 2 Cl dxx 80 -0.600089 2 Cl dyy
82 -0.600082 2 Cl dzz 83 -0.373352 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.939792D+02
MO Center= -1.6D+00, -5.6D-17, 2.1D-16, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.240745 1 K s 40 -4.668905 1 K dxx
43 -4.678852 1 K dyy 45 -4.678852 1 K dzz
34 -3.819497 1 K dxx 37 -3.815634 1 K dyy
39 -3.815634 1 K dzz 4 -1.918236 1 K s
2 -1.846861 1 K s 5 -1.730502 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.297874D+02
MO Center= -1.6D+00, 1.1D-18, -2.6D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121133 1 K s 5 0.054347 1 K s
3 0.035871 1 K s 40 0.030326 1 K dxx
43 0.030348 1 K dyy 45 0.030348 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.016013D+02
MO Center= 1.8D+00, -4.7D-17, 2.5D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411650 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.320487D+01
MO Center= -1.6D+00, -6.6D-16, -2.1D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560616 1 K s 3 0.528603 1 K s
2 -0.336805 1 K s 6 -0.223590 1 K s
5 0.172504 1 K s 1 -0.119986 1 K s
40 0.054763 1 K dxx 43 0.054844 1 K dyy
45 0.054844 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.055042D+01
MO Center= -1.6D+00, -4.5D-17, 3.8D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.916077 1 K pz 11 0.098501 1 K pz
17 0.078116 1 K pz
Vector 5 Occ=1.000000D+00 E=-1.055042D+01
MO Center= -1.6D+00, -5.5D-16, -3.2D-17, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.916077 1 K py 10 0.098501 1 K py
16 0.078115 1 K py
Vector 6 Occ=1.000000D+00 E=-1.055035D+01
MO Center= -1.6D+00, 1.2D-15, -1.9D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916130 1 K px 9 0.098507 1 K px
15 0.078130 1 K px
Vector 7 Occ=1.000000D+00 E=-9.511577D+00
MO Center= 1.8D+00, -4.1D-14, -4.7D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613129 2 Cl s 54 0.500652 2 Cl s
53 -0.327306 2 Cl s 52 -0.121785 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.271173D+00
MO Center= 1.8D+00, -5.4D-15, 5.8D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.233510 2 Cl pz 63 0.333610 2 Cl pz
66 0.053425 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.266643D+00
MO Center= 1.8D+00, 7.4D-15, -8.4D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234244 2 Cl px 61 0.333659 2 Cl px
64 0.051712 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.266323D+00
MO Center= 1.8D+00, -3.8D-14, -5.5D-15, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.234214 2 Cl py 62 0.333646 2 Cl py
65 0.051682 2 Cl py
Vector 11 Occ=1.000000D+00 E=-1.376992D+00
MO Center= -1.6D+00, 1.4D-15, -2.8D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.889378 1 K s 5 0.510902 1 K s
4 -0.430534 1 K s 3 -0.276581 1 K s
2 0.123032 1 K s 40 -0.065806 1 K dxx
43 -0.065706 1 K dyy 45 -0.065698 1 K dzz
1 0.041534 1 K s 34 -0.026624 1 K dxx
Vector 12 Occ=1.000000D+00 E=-7.980140D-01
MO Center= 1.7D+00, 1.1D-12, 1.0D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.719479 2 Cl s 55 -0.407715 2 Cl s
57 0.347444 2 Cl s 54 -0.229127 2 Cl s
53 0.111472 2 Cl s 83 0.066976 2 Cl dxx
86 0.063920 2 Cl dyy 88 0.044520 2 Cl dzz
18 0.043797 1 K px 52 0.038818 2 Cl s
Vector 13 Occ=1.000000D+00 E=-7.430815D-01
MO Center= -1.6D+00, 2.2D-16, 8.5D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.544758 1 K pz 23 0.349884 1 K pz
14 -0.318686 1 K pz 17 0.262291 1 K pz
11 -0.031724 1 K pz
Vector 14 Occ=1.000000D+00 E=-7.430694D-01
MO Center= -1.6D+00, 1.6D-15, -1.6D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.544772 1 K py 22 0.349863 1 K py
13 -0.318689 1 K py 16 0.262293 1 K py
10 -0.031724 1 K py
Vector 15 Occ=1.000000D+00 E=-7.428014D-01
MO Center= -1.5D+00, 3.3D-15, -8.9D-14, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.542479 1 K px 21 0.348140 1 K px
12 -0.317317 1 K px 15 0.261183 1 K px
56 -0.078539 2 Cl s 55 0.041687 2 Cl s
9 -0.031588 1 K px 24 0.027386 1 K px
57 -0.026973 2 Cl s
Vector 16 Occ=1.000000D+00 E=-3.470178D-01
MO Center= 1.7D+00, 7.5D-13, 1.7D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565808 2 Cl px 70 0.377855 2 Cl px
58 -0.352447 2 Cl px 64 0.268938 2 Cl px
61 -0.086388 2 Cl px 74 -0.053747 2 Cl px
57 -0.049461 2 Cl s 18 0.040028 1 K px
6 0.030408 1 K s 73 0.029805 2 Cl s
Vector 17 Occ=1.000000D+00 E=-3.431081D-01
MO Center= 1.7D+00, -1.4D-12, -1.9D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.570757 2 Cl py 71 0.369120 2 Cl py
59 -0.353961 2 Cl py 65 0.270139 2 Cl py
62 -0.086706 2 Cl py 75 -0.031893 2 Cl py
Vector 18 Occ=0.000000D+00 E=-2.443905D-01
MO Center= 1.7D+00, -1.4D-13, -2.4D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.554126 2 Cl pz 72 0.387263 2 Cl pz
60 -0.343332 2 Cl pz 66 0.257336 2 Cl pz
63 -0.083478 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.171643D-02
MO Center= -1.3D+00, 1.0D-14, 1.4D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.503514 1 K s 6 -0.319946 1 K s
30 0.297280 1 K s 57 -0.210165 2 Cl s
7 0.159565 1 K s 73 0.115557 2 Cl s
56 -0.088859 2 Cl s 4 0.086051 1 K s
49 0.084994 1 K dyy 51 0.084213 1 K dzz
Vector 20 Occ=0.000000D+00 E= 2.358492D-03
MO Center= 5.1D-02, 4.0D-12, -4.9D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.877723 1 K px 8 -0.375588 1 K s
30 0.289301 1 K s 57 -0.242936 2 Cl s
73 0.180320 2 Cl s 7 0.106269 1 K s
6 0.076114 1 K s 24 0.076185 1 K px
74 0.072786 2 Cl px 46 -0.044947 1 K dxx
Vector 21 Occ=0.000000D+00 E= 4.816658D-03
MO Center= -1.5D+00, -4.8D-12, -3.4D-14, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.958736 1 K py 25 0.080241 1 K py
75 0.046593 2 Cl py 68 -0.037105 2 Cl py
19 -0.034646 1 K py 71 -0.033837 2 Cl py
Vector 22 Occ=0.000000D+00 E= 5.623385D-03
MO Center= -1.5D+00, 1.9D-12, -2.4D-10, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.991768 1 K pz 26 0.089248 1 K pz
69 -0.035335 2 Cl pz 29 -0.034601 1 K pz
72 -0.034380 2 Cl pz 76 0.034019 2 Cl pz
20 -0.031843 1 K pz
Vector 23 Occ=0.000000D+00 E= 9.771477D-03
MO Center= -3.6D+00, 4.9D-13, 2.9D-10, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.679155 1 K s 30 -1.535248 1 K s
7 -0.690437 1 K s 31 0.239846 1 K px
6 -0.209532 1 K s 49 0.139390 1 K dyy
51 0.139293 1 K dzz 46 0.124863 1 K dxx
43 0.068462 1 K dyy 45 0.068472 1 K dzz
Vector 24 Occ=0.000000D+00 E= 2.726354D-02
MO Center= -6.6D-01, 1.2D-11, 1.7D-11, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.363070 1 K px 31 -0.989091 1 K px
8 0.562457 1 K s 7 -0.411882 1 K s
30 -0.231356 1 K s 57 -0.220696 2 Cl s
74 0.152689 2 Cl px 56 -0.114143 2 Cl s
70 -0.087018 2 Cl px 18 -0.075991 1 K px
Vector 25 Occ=0.000000D+00 E= 2.914590D-02
MO Center= -1.5D+00, -1.8D-11, -1.3D-13, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.281946 1 K py 32 -0.904372 1 K py
19 -0.097328 1 K py 68 -0.067519 2 Cl py
71 -0.046336 2 Cl py 75 0.037892 2 Cl py
13 0.035492 1 K py 59 0.034822 2 Cl py
65 -0.028391 2 Cl py 16 -0.027952 1 K py
Vector 26 Occ=0.000000D+00 E= 3.064973D-02
MO Center= -1.6D+00, 1.1D-13, -1.6D-11, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.283729 1 K pz 33 -0.868383 1 K pz
20 -0.099724 1 K pz 69 -0.067496 2 Cl pz
72 -0.044330 2 Cl pz 14 0.036591 1 K pz
60 0.035360 2 Cl pz 17 -0.028975 1 K pz
66 -0.028099 2 Cl pz
Vector 27 Occ=0.000000D+00 E= 6.626220D-02
MO Center= -7.6D-01, 4.1D-13, -8.4D-12, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.400583 1 K s 8 -2.902484 1 K s
73 -0.901283 2 Cl s 30 0.893586 1 K s
57 0.880827 2 Cl s 27 0.664662 1 K px
74 -0.666069 2 Cl px 46 -0.467221 1 K dxx
70 0.319733 2 Cl px 5 -0.306163 1 K s
Vector 28 Occ=0.000000D+00 E= 7.106234D-02
MO Center= 1.1D-01, -1.2D-12, -2.1D-11, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.415089 1 K s 8 -3.862302 1 K s
74 0.954849 2 Cl px 57 -0.940812 2 Cl s
73 0.888053 2 Cl s 30 0.664341 1 K s
27 -0.491338 1 K px 49 -0.426458 1 K dyy
51 -0.426170 1 K dzz 5 -0.305572 1 K s
Vector 29 Occ=0.000000D+00 E= 8.027990D-02
MO Center= 7.3D-01, 4.7D-12, 2.5D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.441993 2 Cl py 71 -0.611661 2 Cl py
28 -0.518760 1 K py 47 0.376775 1 K dxy
41 0.171603 1 K dxy 35 0.162112 1 K dxy
68 -0.121907 2 Cl py 59 0.110332 2 Cl py
65 -0.110455 2 Cl py 25 -0.086673 1 K py
Vector 30 Occ=0.000000D+00 E= 8.624060D-02
MO Center= 6.6D-01, -2.5D-13, 3.1D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.417621 2 Cl pz 72 -0.639697 2 Cl pz
29 -0.450575 1 K pz 48 0.446658 1 K dxz
42 0.193310 1 K dxz 36 0.185905 1 K dxz
69 -0.123225 2 Cl pz 60 0.115426 2 Cl pz
66 -0.113841 2 Cl pz 26 -0.103801 1 K pz
Vector 31 Occ=0.000000D+00 E= 1.059474D-01
MO Center= -1.2D+00, 2.5D-12, -1.1D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.644865 1 K py 28 -1.468121 1 K py
32 0.498380 1 K py 47 0.202698 1 K dxy
75 -0.168110 2 Cl py 19 -0.165093 1 K py
22 -0.130711 1 K py 84 -0.101059 2 Cl dxy
13 0.082436 1 K py 16 -0.080902 1 K py
Vector 32 Occ=0.000000D+00 E= 1.069065D-01
MO Center= -1.3D+00, -1.5D-13, -3.2D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.646995 1 K pz 29 -1.488406 1 K pz
33 0.502370 1 K pz 48 0.185630 1 K dxz
20 -0.165263 1 K pz 76 -0.148027 2 Cl pz
23 -0.130180 1 K pz 85 -0.092796 2 Cl dxz
14 0.082383 1 K pz 17 -0.080809 1 K pz
Vector 33 Occ=0.000000D+00 E= 1.137126D-01
MO Center= -2.1D+00, -2.5D-12, 6.9D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.810637 1 K px 27 -1.647911 1 K px
7 0.751142 1 K s 8 -0.464575 1 K s
57 -0.459255 2 Cl s 31 0.452101 1 K px
74 0.347901 2 Cl px 46 -0.266058 1 K dxx
73 0.242413 2 Cl s 18 -0.147583 1 K px
Vector 34 Occ=0.000000D+00 E= 1.178418D-01
MO Center= -1.6D+00, 1.7D-13, 1.4D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.283796 1 K dyz 38 0.462084 1 K dyz
44 0.442813 1 K dyz 87 0.028245 2 Cl dyz
Vector 35 Occ=0.000000D+00 E= 1.183372D-01
MO Center= -1.6D+00, 8.5D-13, 2.1D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.645983 1 K dzz 49 0.632288 1 K dyy
39 -0.236917 1 K dzz 37 0.224383 1 K dyy
45 -0.225356 1 K dzz 43 0.217350 1 K dyy
73 0.172205 2 Cl s 74 -0.160450 2 Cl px
57 -0.128306 2 Cl s 7 -0.111701 1 K s
Vector 36 Occ=0.000000D+00 E= 1.212478D-01
MO Center= 4.4D-01, -2.3D-12, -8.7D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.054608 2 Cl s 74 -1.927795 2 Cl px
57 -1.590289 2 Cl s 7 -1.533609 1 K s
24 -0.664077 1 K px 70 0.625607 2 Cl px
27 -0.469283 1 K px 46 0.388494 1 K dxx
8 -0.278349 1 K s 86 0.261670 2 Cl dyy
Vector 37 Occ=0.000000D+00 E= 1.263263D-01
MO Center= -1.1D+00, 2.3D-12, -3.0D-13, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.246589 1 K dxy 75 -0.823256 2 Cl py
28 0.525960 1 K py 35 0.431625 1 K dxy
41 0.403015 1 K dxy 71 0.316387 2 Cl py
25 -0.201795 1 K py 84 -0.127463 2 Cl dxy
32 -0.123356 1 K py 65 0.032101 2 Cl py
Vector 38 Occ=0.000000D+00 E= 1.279523D-01
MO Center= -9.2D-01, -3.0D-14, 3.2D-12, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.224666 1 K dxz 76 -0.913903 2 Cl pz
29 0.528281 1 K pz 36 0.423886 1 K dxz
42 0.395903 1 K dxz 72 0.366803 2 Cl pz
26 -0.171394 1 K pz 85 -0.120861 2 Cl dxz
33 -0.118445 1 K pz 66 0.038944 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 1.608920D-01
MO Center= -2.0D-01, 6.9D-13, -7.2D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.974548 2 Cl s 57 -2.130049 2 Cl s
24 -1.812758 1 K px 74 -1.559697 2 Cl px
8 -1.332867 1 K s 46 -0.968154 1 K dxx
56 0.505450 2 Cl s 86 0.459139 2 Cl dyy
88 0.439251 2 Cl dzz 40 -0.279308 1 K dxx
Vector 40 Occ=0.000000D+00 E= 2.528264D-01
MO Center= -1.6D+00, -2.4D-13, -2.9D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.974072 1 K s 8 -4.440051 1 K s
49 -2.338657 1 K dyy 51 -2.338236 1 K dzz
46 -2.064075 1 K dxx 5 -1.134743 1 K s
6 1.108349 1 K s 43 -0.925971 1 K dyy
45 -0.925072 1 K dzz 73 -0.893233 2 Cl s
Vector 41 Occ=0.000000D+00 E= 4.236218D-01
MO Center= 7.8D-01, -5.5D-12, 1.0D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.264763 2 Cl dxy 41 0.613312 1 K dxy
47 -0.513780 1 K dxy 35 0.408808 1 K dxy
78 0.312728 2 Cl dxy 71 -0.164116 2 Cl py
25 0.137211 1 K py 75 0.126390 2 Cl py
28 -0.121895 1 K py 68 0.085177 2 Cl py
Vector 42 Occ=0.000000D+00 E= 4.311465D-01
MO Center= 6.9D-01, 1.1D-13, -1.3D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.236062 2 Cl dxz 42 0.642536 1 K dxz
48 -0.570087 1 K dxz 36 0.428103 1 K dxz
79 0.304690 2 Cl dxz 72 -0.152648 2 Cl pz
76 0.129147 2 Cl pz 26 0.127672 1 K pz
29 -0.119497 1 K pz 69 0.081407 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 4.364354D-01
MO Center= 1.7D+00, -1.2D-11, -1.2D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.921516 2 Cl s 70 1.518713 2 Cl px
74 -1.105495 2 Cl px 86 -0.928462 2 Cl dyy
56 -0.860813 2 Cl s 67 -0.623029 2 Cl px
88 -0.509650 2 Cl dzz 40 -0.388772 1 K dxx
49 -0.341687 1 K dyy 73 -0.307933 2 Cl s
Vector 44 Occ=0.000000D+00 E= 4.485312D-01
MO Center= 1.6D+00, 2.6D-13, -1.3D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.488041 2 Cl dyz 81 0.370278 2 Cl dyz
50 0.246846 1 K dyz 44 -0.243886 1 K dyz
38 -0.159158 1 K dyz
Vector 45 Occ=0.000000D+00 E= 4.534834D-01
MO Center= 1.7D+00, -1.6D-11, -3.3D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.635118 2 Cl s 88 -1.099366 2 Cl dzz
70 0.708230 2 Cl px 56 -0.653440 2 Cl s
73 -0.468749 2 Cl s 74 -0.356035 2 Cl px
83 -0.332775 2 Cl dxx 67 -0.308848 2 Cl px
86 0.289559 2 Cl dyy 82 -0.210802 2 Cl dzz
Vector 46 Occ=0.000000D+00 E= 4.588571D-01
MO Center= 1.8D+00, 3.7D-11, 1.8D-12, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.297621 2 Cl py 75 -1.465651 2 Cl py
68 -1.055052 2 Cl py 28 0.251122 1 K py
59 0.219184 2 Cl py 84 0.211522 2 Cl dxy
65 -0.106227 2 Cl py 35 -0.060431 1 K dxy
41 -0.058049 1 K dxy 78 0.054579 2 Cl dxy
Vector 47 Occ=0.000000D+00 E= 4.725453D-01
MO Center= 1.8D+00, 1.4D-12, -1.8D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.276899 2 Cl pz 76 -1.440160 2 Cl pz
69 -1.069251 2 Cl pz 29 0.247393 1 K pz
60 0.225633 2 Cl pz 85 0.224859 2 Cl dxz
66 -0.108874 2 Cl pz 42 -0.071971 1 K dxz
36 -0.070278 1 K dxz 79 0.058048 2 Cl dxz
Vector 48 Occ=0.000000D+00 E= 4.752312D-01
MO Center= 8.9D-01, 1.8D-12, 2.2D-10, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.822092 2 Cl s 70 1.409476 2 Cl px
83 -1.093570 2 Cl dxx 56 -1.005460 2 Cl s
7 -0.916308 1 K s 73 -0.863052 2 Cl s
67 -0.660725 2 Cl px 24 0.621316 1 K px
86 -0.585489 2 Cl dyy 74 -0.546695 2 Cl px
Vector 49 Occ=0.000000D+00 E= 4.976641D-01
MO Center= -1.4D+00, -2.9D-14, 1.4D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.347813 1 K dyz 44 -1.061463 1 K dyz
38 -0.719283 1 K dyz 87 -0.329723 2 Cl dyz
81 -0.087856 2 Cl dyz
Vector 50 Occ=0.000000D+00 E= 4.983772D-01
MO Center= -1.4D+00, -6.6D-14, 5.4D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.695732 1 K dyy 51 -0.644393 1 K dzz
43 -0.530127 1 K dyy 45 0.522367 1 K dzz
37 -0.365025 1 K dyy 39 0.348644 1 K dzz
88 0.228551 2 Cl dzz 57 -0.153859 2 Cl s
86 -0.137340 2 Cl dyy 70 0.068254 2 Cl px
Vector 51 Occ=0.000000D+00 E= 5.220463D-01
MO Center= 7.9D-01, -1.3D-11, -2.2D-11, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 9.680759 2 Cl s 56 -3.717746 2 Cl s
73 -2.698529 2 Cl s 83 -2.347147 2 Cl dxx
86 -2.152118 2 Cl dyy 88 -2.075026 2 Cl dzz
70 -1.150087 2 Cl px 74 1.134893 2 Cl px
8 0.706888 1 K s 27 0.682895 1 K px
Vector 52 Occ=0.000000D+00 E= 5.427529D-01
MO Center= -7.0D-01, 5.1D-12, -2.0D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.388247 1 K dxy 41 -0.897172 1 K dxy
84 0.814979 2 Cl dxy 35 -0.620038 1 K dxy
71 -0.273548 2 Cl py 78 0.224925 2 Cl dxy
68 0.137726 2 Cl py 25 0.085204 1 K py
75 -0.061023 2 Cl py 19 -0.058969 1 K py
Vector 53 Occ=0.000000D+00 E= 5.455255D-01
MO Center= -6.0D-01, 6.5D-15, 1.8D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.366611 1 K dxz 42 -0.874116 1 K dxz
85 0.856346 2 Cl dxz 36 -0.604994 1 K dxz
72 -0.313261 2 Cl pz 79 0.234804 2 Cl dxz
69 0.158928 2 Cl pz 26 0.087485 1 K pz
20 -0.062172 1 K pz 23 0.059363 1 K pz
Vector 54 Occ=0.000000D+00 E= 6.451012D-01
MO Center= -8.7D-01, 4.6D-13, 4.9D-13, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.965837 1 K s 57 -1.694936 2 Cl s
24 1.668071 1 K px 73 -1.179025 2 Cl s
46 1.099087 1 K dxx 49 -0.824257 1 K dyy
51 -0.826104 1 K dzz 70 0.737022 2 Cl px
88 0.720657 2 Cl dzz 86 0.694517 2 Cl dyy
Vector 55 Occ=0.000000D+00 E= 7.222979D-01
MO Center= -1.6D+00, 8.4D-14, -1.3D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.823218 1 K py 19 -1.331946 1 K py
25 -0.974717 1 K py 28 0.561461 1 K py
13 0.220415 1 K py 32 -0.165989 1 K py
84 -0.091426 2 Cl dxy 16 -0.079672 1 K py
71 0.075439 2 Cl py 47 -0.061549 1 K dxy
Vector 56 Occ=0.000000D+00 E= 7.223972D-01
MO Center= -1.6D+00, 1.4D-15, -5.4D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.823139 1 K pz 20 -1.331767 1 K pz
26 -0.975390 1 K pz 29 0.562181 1 K pz
14 0.220375 1 K pz 33 -0.166115 1 K pz
85 -0.093582 2 Cl dxz 17 -0.079655 1 K pz
72 0.075737 2 Cl pz 48 -0.063215 1 K dxz
Vector 57 Occ=0.000000D+00 E= 7.743004D-01
MO Center= -9.7D-01, 2.5D-13, -2.3D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.701086 1 K px 57 -1.461494 2 Cl s
18 -1.235887 1 K px 70 0.959779 2 Cl px
24 -0.848262 1 K px 74 -0.751937 2 Cl px
56 0.725280 2 Cl s 7 -0.601685 1 K s
73 0.449486 2 Cl s 88 0.416031 2 Cl dzz
Vector 58 Occ=0.000000D+00 E= 1.112233D+00
MO Center= -1.6D+00, 1.1D-14, 2.1D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.973620 1 K s 7 -2.511505 1 K s
5 -2.090194 1 K s 40 -1.646523 1 K dxx
43 -1.616686 1 K dyy 45 -1.616688 1 K dzz
46 1.137309 1 K dxx 8 0.938281 1 K s
49 0.921154 1 K dyy 51 0.920969 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.663527D+00
MO Center= 1.7D+00, -4.8D-13, -6.3D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.064767 2 Cl s 83 -4.206618 2 Cl dxx
86 -4.218822 2 Cl dyy 88 -4.220055 2 Cl dzz
73 -1.604882 2 Cl s 55 -1.507237 2 Cl s
80 -0.764452 2 Cl dyy 82 -0.764354 2 Cl dzz
77 -0.725899 2 Cl dxx 56 -0.607348 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.983067D+00
MO Center= -1.6D+00, 2.7D-16, -4.6D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.306601 1 K dyz 38 2.153091 1 K dyz
50 0.703498 1 K dyz 81 -0.050566 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.983216D+00
MO Center= -1.6D+00, -1.7D-16, -4.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.153052 1 K dyy 45 1.153671 1 K dzz
37 1.076296 1 K dyy 39 -1.076741 1 K dzz
49 0.351786 1 K dyy 51 -0.351967 1 K dzz
82 0.025337 2 Cl dzz
Vector 62 Occ=0.000000D+00 E= 1.992251D+00
MO Center= -1.5D+00, 2.5D-14, 6.1D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.305395 1 K dxy 35 2.136550 1 K dxy
47 0.746919 1 K dxy 78 0.233815 2 Cl dxy
68 0.067962 2 Cl py 84 -0.064245 2 Cl dxy
65 -0.060847 2 Cl py 75 -0.059761 2 Cl py
71 -0.051579 2 Cl py 28 0.027361 1 K py
Vector 63 Occ=0.000000D+00 E= 1.992308D+00
MO Center= -1.5D+00, 4.5D-17, 2.4D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.305270 1 K dxz 36 2.136358 1 K dxz
48 0.747014 1 K dxz 79 0.235222 2 Cl dxz
69 0.066128 2 Cl pz 85 -0.065019 2 Cl dxz
76 -0.060427 2 Cl pz 66 -0.059318 2 Cl pz
72 -0.050476 2 Cl pz 29 0.027444 1 K pz
Vector 64 Occ=0.000000D+00 E= 2.040697D+00
MO Center= -1.2D+00, 1.6D-13, 3.1D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.437083 1 K dxx 34 -1.156624 1 K dxx
57 -1.149894 2 Cl s 7 -0.639639 1 K s
73 0.620143 2 Cl s 37 0.614546 1 K dyy
39 0.613709 1 K dzz 43 -0.548356 1 K dyy
45 -0.547431 1 K dzz 46 -0.532372 1 K dxx
Vector 65 Occ=0.000000D+00 E= 2.224700D+00
MO Center= 1.7D+00, -3.1D-12, -1.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.120893 2 Cl py 65 1.970819 2 Cl py
71 1.273079 2 Cl py 59 -0.773704 2 Cl py
75 -0.608862 2 Cl py 62 -0.254262 2 Cl py
28 0.096555 1 K py 41 -0.075714 1 K dxy
35 0.069829 1 K dxy 78 -0.030638 2 Cl dxy
Vector 66 Occ=0.000000D+00 E= 2.230269D+00
MO Center= 1.7D+00, -1.0D-12, -2.5D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.116473 2 Cl pz 66 1.971009 2 Cl pz
72 1.270107 2 Cl pz 60 -0.775167 2 Cl pz
76 -0.606813 2 Cl pz 63 -0.253668 2 Cl pz
29 0.096255 1 K pz 42 -0.074466 1 K dxz
36 0.068609 1 K dxz 79 -0.033649 2 Cl dxz
Vector 67 Occ=0.000000D+00 E= 2.277661D+00
MO Center= 1.4D+00, 3.5D-12, 2.3D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.110786 2 Cl px 64 -1.900239 2 Cl px
57 1.601056 2 Cl s 70 -1.369998 2 Cl px
74 0.873012 2 Cl px 58 0.735404 2 Cl px
73 -0.553204 2 Cl s 83 -0.555570 2 Cl dxx
88 -0.441844 2 Cl dzz 86 -0.439258 2 Cl dyy
Vector 68 Occ=0.000000D+00 E= 2.308882D+00
MO Center= 1.7D+00, 1.1D-12, 1.3D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.909943 2 Cl dyz 87 -1.213604 2 Cl dyz
44 -0.074450 1 K dyz 38 0.058021 1 K dyz
50 0.046761 1 K dyz
Vector 69 Occ=0.000000D+00 E= 2.311119D+00
MO Center= 1.7D+00, 1.3D-12, 1.4D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.963465 2 Cl dzz 80 0.946383 2 Cl dyy
86 -0.614815 2 Cl dyy 88 0.598979 2 Cl dzz
45 0.038504 1 K dzz 43 -0.035538 1 K dyy
81 0.032385 2 Cl dyz 57 0.030322 2 Cl s
39 -0.029361 1 K dzz 37 0.028287 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.329209D+00
MO Center= 1.7D+00, -1.8D-14, -5.0D-13, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.897118 2 Cl dxz 85 -1.242372 2 Cl dxz
42 0.361687 1 K dxz 36 -0.273234 1 K dxz
48 -0.265193 1 K dxz 26 -0.080856 1 K pz
69 -0.049672 2 Cl pz 66 0.043097 2 Cl pz
76 0.042638 2 Cl pz 23 0.030447 1 K pz
Vector 71 Occ=0.000000D+00 E= 2.332096D+00
MO Center= 1.7D+00, -1.6D-12, -1.0D-13, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.897295 2 Cl dxy 84 -1.242612 2 Cl dxy
41 0.360152 1 K dxy 35 -0.271737 1 K dxy
47 -0.264842 1 K dxy 25 -0.080965 1 K py
68 -0.046493 2 Cl py 75 0.043517 2 Cl py
65 0.040131 2 Cl py 22 0.030496 1 K py
Vector 72 Occ=0.000000D+00 E= 2.397697D+00
MO Center= 1.7D+00, 7.9D-13, 4.8D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.093592 2 Cl dxx 83 -0.688567 2 Cl dxx
80 -0.546070 2 Cl dyy 82 -0.534153 2 Cl dzz
24 0.502068 1 K px 86 0.499548 2 Cl dyy
73 -0.495193 2 Cl s 88 0.492157 2 Cl dzz
46 0.477941 1 K dxx 70 0.410474 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.764619D+00
MO Center= -1.6D+00, -1.1D-16, -1.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.525178 1 K pz 17 -2.193262 1 K pz
23 -1.192592 1 K pz 14 0.633062 1 K pz
26 0.357301 1 K pz 29 -0.199587 1 K pz
33 0.059846 1 K pz 11 0.053614 1 K pz
19 -0.045888 1 K py 16 0.039857 1 K py
Vector 74 Occ=0.000000D+00 E= 3.764628D+00
MO Center= -1.6D+00, -3.9D-15, 1.9D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.525171 1 K py 16 -2.193260 1 K py
22 -1.192573 1 K py 13 0.633061 1 K py
25 0.357256 1 K py 28 -0.199540 1 K py
32 0.059838 1 K py 10 0.053614 1 K py
20 0.045888 1 K pz 17 -0.039857 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.797710D+00
MO Center= -1.5D+00, 1.6D-15, 1.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.562371 1 K px 15 -2.199506 1 K px
21 -1.243202 1 K px 12 0.631470 1 K px
57 0.467855 2 Cl s 24 0.430783 1 K px
7 0.313523 1 K s 56 -0.249032 2 Cl s
70 -0.239107 2 Cl px 74 0.236997 2 Cl px
Vector 76 Occ=0.000000D+00 E= 4.414930D+00
MO Center= 1.7D+00, 5.5D-14, 5.2D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.426589 2 Cl s 56 7.411991 2 Cl s
6 -3.727701 1 K s 86 -3.683244 2 Cl dyy
88 -3.684785 2 Cl dzz 83 -3.664880 2 Cl dxx
55 -3.611477 2 Cl s 77 -3.146437 2 Cl dxx
80 -3.134591 2 Cl dyy 82 -3.130785 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.574556D+00
MO Center= -1.5D+00, 3.2D-15, 4.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.176139 1 K s 5 -23.194918 1 K s
40 -9.639198 1 K dxx 43 -9.605096 1 K dyy
45 -9.605094 1 K dzz 4 1.788054 1 K s
57 0.903291 2 Cl s 34 0.866745 1 K dxx
37 0.849662 1 K dyy 39 0.849660 1 K dzz
Vector 78 Occ=0.000000D+00 E= 1.422969D+01
MO Center= 1.7D+00, -1.6D-14, -1.7D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.071634 2 Cl s 57 3.659280 2 Cl s
54 -3.138944 2 Cl s 77 -2.532721 2 Cl dxx
80 -2.531250 2 Cl dyy 82 -2.532422 2 Cl dzz
83 -1.678912 2 Cl dxx 86 -1.682180 2 Cl dyy
88 -1.681978 2 Cl dzz 55 1.433640 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.668015D+01
MO Center= -1.6D+00, 1.1D-17, 3.6D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.367681 1 K s 5 -18.659237 1 K s
4 5.951096 1 K s 40 -5.577992 1 K dxx
43 -5.572294 1 K dyy 45 -5.572294 1 K dzz
3 -3.128858 1 K s 34 1.786083 1 K dxx
37 1.783801 1 K dyy 39 1.783800 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.025576D+01
MO Center= -1.6D+00, -4.5D-16, 3.0D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.421244 1 K s 5 -48.802817 1 K s
40 -46.705856 1 K dxx 43 -46.771862 1 K dyy
45 -46.771855 1 K dzz 34 -26.270577 1 K dxx
37 -26.243979 1 K dyy 39 -26.243982 1 K dzz
3 -5.391554 1 K s 7 4.985449 1 K s
Vector 81 Occ=0.000000D+00 E= 2.573478D+01
MO Center= 1.7D+00, 8.6D-16, -3.6D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 3.438095 2 Cl pz 60 3.403906 2 Cl pz
66 -2.412749 2 Cl pz 69 1.248968 2 Cl pz
72 -0.600895 2 Cl pz 76 0.285941 2 Cl pz
29 -0.046631 1 K pz 62 -0.030246 2 Cl py
59 -0.029946 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.574538D+01
MO Center= 1.7D+00, -2.2D-14, 3.5D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.437999 2 Cl py 59 3.403592 2 Cl py
65 -2.411938 2 Cl py 68 1.248479 2 Cl py
71 -0.600630 2 Cl py 75 0.285837 2 Cl py
28 -0.046610 1 K py 63 0.030246 2 Cl pz
60 0.029943 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.586007D+01
MO Center= 1.8D+00, -6.7D-14, -5.2D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448376 2 Cl px 58 3.417449 2 Cl px
64 -2.439882 2 Cl px 6 -1.670587 1 K s
67 1.300816 2 Cl px 70 -0.701132 2 Cl px
57 0.480742 2 Cl s 43 0.414281 1 K dyy
45 0.414279 1 K dzz 40 0.377389 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.388804D+01
MO Center= -1.6D+00, -6.0D-19, 6.2D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.118173 1 K pz 14 -0.770615 1 K pz
17 0.633793 1 K pz 20 -0.462982 1 K pz
23 0.192059 1 K pz 26 -0.058181 1 K pz
29 0.033121 1 K pz
Vector 85 Occ=0.000000D+00 E= 9.388804D+01
MO Center= -1.6D+00, 4.6D-17, 3.4D-18, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.118173 1 K py 13 -0.770615 1 K py
16 0.633793 1 K py 19 -0.462982 1 K py
22 0.192059 1 K py 25 -0.058181 1 K py
28 0.033120 1 K py
Vector 86 Occ=0.000000D+00 E= 9.390731D+01
MO Center= -1.6D+00, 2.8D-17, -6.6D-18, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771327 1 K px
15 0.637022 1 K px 18 -0.470065 1 K px
21 0.199802 1 K px 57 -0.084222 2 Cl s
24 -0.075006 1 K px 7 -0.053640 1 K s
6 -0.046064 1 K s 74 -0.038229 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.209960D+02
MO Center= 1.8D+00, 3.9D-16, 4.1D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978253 2 Cl s 54 -1.762314 2 Cl s
52 -1.555113 2 Cl s 56 1.136927 2 Cl s
57 0.821563 2 Cl s 55 0.799453 2 Cl s
77 -0.600401 2 Cl dxx 80 -0.600106 2 Cl dyy
82 -0.600120 2 Cl dzz 83 -0.373355 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.939792D+02
MO Center= -1.6D+00, -4.9D-18, 1.4D-18, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.240732 1 K s 40 -4.668902 1 K dxx
43 -4.678849 1 K dyy 45 -4.678849 1 K dzz
34 -3.819496 1 K dxx 37 -3.815632 1 K dyy
39 -3.815632 1 K dzz 4 -1.918236 1 K s
2 -1.846861 1 K s 5 -1.730498 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 20
overlap 1.000 0.998 1.000 1.000 0.999 0.996 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 0.999 1.000 0.999 1.000 0.999 1.000 0.999 1.000 0.996
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 0.996 1.000 0.999 0.996 1.000 0.999 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 45 44 41 43 47 46 48 49 50
overlap 0.985 0.931 0.994 1.000 0.993 0.996 1.000 0.946 0.994 0.988
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 53 52 54 55 56 57 58 59 60
overlap 0.997 0.987 1.000 0.998 1.000 1.000 0.999 1.000 0.999 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 62 64 66 65 67 69 68 70
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.987 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.988 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = 0.00476911 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 724.055742711869 0.000000000000
0.000000000000 0.000000000000 724.055742711869
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.857166 -3.081896 0.224730 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -7.225792 -185.645699 -174.085770 352.505677
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -16.405185 -8.520458 -7.884727 0.000000
2 0 1 1 -0.015317 -0.000243 -0.015074 0.000000
2 0 0 2 -14.641357 -8.491123 -6.150233 0.000000
Task times cpu: 4.3s wall: 5.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-186193.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 18 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.29665126698522992
Task times cpu: 0.9s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-186193.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 19 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.75556393850456249
Task times cpu: 0.9s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-186193.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 17 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.29439118258265784
Task times cpu: 0.9s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-186193.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 18 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.28722432590333902
Task times cpu: 0.9s wall: 1.0s
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 58
current total bytes 0 0
maximum total bytes 80136 29331944
maximum total K-bytes 81 29332
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: 7.9s wall: 11.0s
SLURM_JOB_ID: 175198
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
175198 eric.bylaska bsc120c 1 602 20.067
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME