Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=73253
bylaska@archive.emsl.pnl.gov:chemdb2/29/20/tifany-154863.out00-155887-2022-5-7-9:11:44
argument 1 = /people/bylaska/Work/SNWC/tifany-154863-perm/tifany-154863.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-154863-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-154863-perm
######################### START NWCHEM INPUT DECK - NWJOB 762803 ########################
#
# queue_nwchem_JobId: 6274d23afb17891715fa2cce
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-154863.nw
#nwchem_output tifany-154863.out00
#nwchem_done tifany-154863.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-154863-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 154863 ########################
#
# NWChemJobId: 6274b9b6633d4448a0b7eccd
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu May 5 23:00:58 2022
# - adding tag osmiles:[Cd+][Br]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 154863
# - mformula = Br1Cd1
# - name = [Cd+][Br]
# - smiles = [Cd+][Br]
# - csmiles = Br[Cd+]
# - InChI = InChI=1S/BrH.Cd/h1H;/q;+2/p-1
# - InChIKey = BTCDIHYPBRGGFY-UHFFFAOYSA-M
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 3
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# Br ________________________ Cd
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3"
#
#vtag= osmiles:[Cd+][Br]:osmiles
echo
start dft-pbe-154863
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Cd 1.09171 -0.06018 -0.05894
Br 3.65608 -0.06018 -0.05894
end
basis "ao basis" cartesian print
Br library aug-cc-pVTZ
Cd library Def2-TZVP
end
ecp
Cd library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 3
xc xpbe96 cpbe96
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 2.160000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-pbe-154863.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
42
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe-154863.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
43
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe-154863.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
40
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe-154863.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
41
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 154863 ########################
# queue_name: nwchem :queue_name
# label:tifany-154863.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-154863 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/OneDrive - PNNL/Projects-OneDrive/Tratnyek/ForTifany/tifany-154863:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 762803 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node098.local
program = /scratch/nwchem
date = Fri May 6 03:24:54 2022
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-154863-perm/tifany-154863.nw
prefix = dft-pbe-154863.
data base = /people/bylaska/Work/SNWC/tifany-154863-perm/dft-pbe-154863.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-154863-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-154863-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
-----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cd 48.0000 -1.08136084 0.00000000 0.00000000
2 Br 35.0000 1.48300916 0.00000000 0.00000000
Atomic Mass
-----------
Cd 113.903600
Br 79.916500
Effective nuclear repulsion energy (a.u.) 346.6807747398
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 2.56437
XYZ format geometry
-------------------
2
geometry
Cd -1.08136084 0.00000000 0.00000000
Br 1.48300916 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Br | 1 Cd | 4.84596 | 2.56437
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
Br (Bromine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.06390000E+07 0.000006
1 S 1.59340000E+06 0.000046
1 S 3.62610000E+05 0.000242
1 S 1.02700000E+05 0.001023
1 S 3.35010000E+04 0.003711
1 S 1.20930000E+04 0.011978
1 S 4.71590000E+03 0.034693
1 S 1.95560000E+03 0.089124
1 S 8.52610000E+02 0.193456
1 S 3.87670000E+02 0.320902
1 S 1.82680000E+02 0.329923
1 S 8.82450000E+01 0.149412
1 S 3.92630000E+01 0.014994
1 S 1.92340000E+01 -0.000916
1 S 9.40570000E+00 0.000438
1 S 4.16010000E+00 -0.000240
1 S 1.89950000E+00 0.000074
1 S 3.01140000E-01 0.000024
2 S 1.06390000E+07 -0.000002
2 S 1.59340000E+06 -0.000014
2 S 3.62610000E+05 -0.000076
2 S 1.02700000E+05 -0.000321
2 S 3.35010000E+04 -0.001171
2 S 1.20930000E+04 -0.003797
2 S 4.71590000E+03 -0.011231
2 S 1.95560000E+03 -0.029928
2 S 8.52610000E+02 -0.071271
2 S 3.87670000E+02 -0.140314
2 S 1.82680000E+02 -0.203076
2 S 8.82450000E+01 -0.096099
2 S 3.92630000E+01 0.355809
2 S 1.92340000E+01 0.592179
2 S 9.40570000E+00 0.221598
2 S 4.16010000E+00 0.013765
2 S 1.89950000E+00 0.000840
2 S 3.01140000E-01 -0.000008
3 S 1.06390000E+07 0.000001
3 S 1.59340000E+06 0.000006
3 S 3.62610000E+05 0.000030
3 S 1.02700000E+05 0.000128
3 S 3.35010000E+04 0.000466
3 S 1.20930000E+04 0.001510
3 S 4.71590000E+03 0.004485
3 S 1.95560000E+03 0.011984
3 S 8.52610000E+02 0.028957
3 S 3.87670000E+02 0.058157
3 S 1.82680000E+02 0.088813
3 S 8.82450000E+01 0.044524
3 S 3.92630000E+01 -0.206039
3 S 1.92340000E+01 -0.512702
3 S 9.40570000E+00 -0.150935
3 S 4.16010000E+00 0.678920
3 S 1.89950000E+00 0.581770
3 S 3.01140000E-01 -0.011182
4 S 1.06390000E+07 -0.000000
4 S 1.59340000E+06 -0.000002
4 S 3.62610000E+05 -0.000009
4 S 1.02700000E+05 -0.000039
4 S 3.35010000E+04 -0.000143
4 S 1.20930000E+04 -0.000463
4 S 4.71590000E+03 -0.001375
4 S 1.95560000E+03 -0.003678
4 S 8.52610000E+02 -0.008898
4 S 3.87670000E+02 -0.017953
4 S 1.82680000E+02 -0.027573
4 S 8.82450000E+01 -0.014095
4 S 3.92630000E+01 0.067256
4 S 1.92340000E+01 0.176693
4 S 9.40570000E+00 0.052886
4 S 4.16010000E+00 -0.307595
4 S 1.89950000E+00 -0.470066
4 S 3.01140000E-01 0.698034
5 S 6.04720000E-01 1.000000
6 S 1.25150000E-01 1.000000
7 S 4.55930000E-02 1.000000
8 P 8.67650000E+03 0.000436
8 P 2.05590000E+03 0.003782
8 P 6.66230000E+02 0.020478
8 P 2.53100000E+02 0.079283
8 P 1.06120000E+02 0.217847
8 P 4.72420000E+01 0.387858
8 P 2.18250000E+01 0.359435
8 P 9.96840000E+00 0.112199
8 P 4.51710000E+00 0.004387
8 P 1.99820000E+00 0.001781
8 P 2.81450000E-01 0.000212
9 P 8.67650000E+03 -0.000175
9 P 2.05590000E+03 -0.001526
9 P 6.66230000E+02 -0.008340
9 P 2.53100000E+02 -0.033220
9 P 1.06120000E+02 -0.095418
9 P 4.72420000E+01 -0.182403
9 P 2.18250000E+01 -0.155831
9 P 9.96840000E+00 0.186790
9 P 4.51710000E+00 0.542773
9 P 1.99820000E+00 0.387331
9 P 2.81450000E-01 -0.004378
10 P 8.67650000E+03 0.000045
10 P 2.05590000E+03 0.000396
10 P 6.66230000E+02 0.002156
10 P 2.53100000E+02 0.008672
10 P 1.06120000E+02 0.024868
10 P 4.72420000E+01 0.048547
10 P 2.18250000E+01 0.039616
10 P 9.96840000E+00 -0.060575
10 P 4.51710000E+00 -0.187170
10 P 1.99820000E+00 -0.137776
10 P 2.81450000E-01 0.576090
11 P 7.09880000E-01 1.000000
12 P 1.02040000E-01 1.000000
13 P 3.51420000E-02 1.000000
14 D 4.03830000E+02 0.001473
14 D 1.21170000E+02 0.012672
14 D 4.63450000E+01 0.058045
14 D 1.97210000E+01 0.170510
14 D 8.86240000E+00 0.318596
14 D 3.99620000E+00 0.384502
14 D 1.76360000E+00 0.273774
15 D 7.06190000E-01 1.000000
16 D 2.63900000E-01 1.000000
17 D 1.04700000E-01 1.000000
18 F 5.51500000E-01 1.000000
19 F 2.58000000E-01 1.000000
Cd (Cadmium)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.00000000E+01 -0.174012
1 S 1.63090517E+01 0.371373
2 S 6.45127099E+00 1.000000
3 S 1.53500474E+00 1.000000
4 S 6.89836315E-01 1.000000
5 S 1.34757210E-01 1.000000
6 S 4.74168745E-02 1.000000
7 P 1.40006814E+01 0.069333
7 P 8.30940199E+00 -0.254201
7 P 2.20200581E+00 0.492010
7 P 1.07792461E+00 0.497021
8 P 5.01118798E-01 1.000000
9 P 1.60000000E-01 1.000000
10 P 5.16000000E-02 1.000000
11 D 3.03807898E+01 0.003255
11 D 1.14745516E+01 -0.014212
11 D 3.05073949E+00 0.249618
11 D 1.36220285E+00 0.449056
12 D 5.63994099E-01 1.000000
13 D 2.09166865E-01 1.000000
14 F 1.59813000E+00 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
ECP "ecp basis" -> "" (cartesian)
-----
Cd (Cadmium) Replaces 28 electrons
-------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 15.184796 -35.476626
1 U L Both 2.00 7.592398 -5.617677
2 U-s Both 2.00 13.835869 270.009483
2 U-s Both 2.00 6.857270 38.767308
2 U-s Both 2.00 15.184796 35.476626
2 U-s Both 2.00 7.592398 5.617677
3 U-p Both 2.00 12.404971 193.829629
3 U-p Both 2.00 6.567799 31.896525
3 U-p Both 2.00 15.184796 35.476626
3 U-p Both 2.00 7.592398 5.617677
4 U-d Both 2.00 10.896925 79.193647
4 U-d Both 2.00 4.641165 13.230827
4 U-d Both 2.00 15.184796 35.476626
4 U-d Both 2.00 7.592398 5.617677
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
no constraints, skipping 0.000000000000000E+000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cd 48.0000 -1.08136084 0.00000000 0.00000000
2 Br 35.0000 1.48300916 0.00000000 0.00000000
Atomic Mass
-----------
Cd 113.903600
Br 79.916500
Effective nuclear repulsion energy (a.u.) 346.6807747398
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 12.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
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: -2764.36094686
Renormalizing density from 55.00 to 54
Non-variational initial energy
------------------------------
Total energy = -2709.885718
1-e energy = -4092.267947
2-e energy = 1237.931906
HOMO = -0.820033
LUMO = -0.469409
Time after variat. SCF: 9.5
Time prior to 1st pass: 9.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240128
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2740.9735964215 -2.89D+03 1.43D-02 2.81D+00 11.7
1.44D-02 2.75D+00
d= 0,ls=0.5,diis 2 -2740.8837704967 8.98D-02 5.36D-03 1.76D+00 13.8
5.34D-03 1.65D+00
d= 0,ls=0.5,diis 3 -2741.2179691711 -3.34D-01 1.22D-03 2.63D-02 15.9
1.78D-03 1.88D-02
d= 0,ls=0.5,diis 4 -2741.2426237359 -2.47D-02 8.38D-04 2.92D-03 18.0
7.97D-04 3.19D-03
d= 0,ls=0.5,diis 5 -2741.2461014837 -3.48D-03 6.33D-04 8.16D-04 20.1
4.92D-04 1.25D-03
Resetting Diis
d= 0,ls=0.5,diis 6 -2741.2472863811 -1.18D-03 4.95D-04 1.49D-04 22.3
2.99D-04 4.42D-04
d= 0,ls=0.5,diis 7 -2741.2477755888 -4.89D-04 2.51D-04 2.87D-05 24.6
2.13D-04 1.95D-04
d= 0,ls=0.5,diis 8 -2741.2480256294 -2.50D-04 1.93D-04 2.58D-05 26.6
1.52D-04 8.91D-05
d= 0,ls=0.5,diis 9 -2741.2481407094 -1.15D-04 2.00D-04 9.54D-06 28.7
1.05D-04 4.62D-05
d= 0,ls=0.5,diis 10 -2741.2481929652 -5.23D-05 1.11D-04 3.67D-06 30.8
7.17D-05 3.17D-05
d= 0,ls=0.5,diis 11 -2741.2482235088 -3.05D-05 5.66D-05 3.41D-06 33.0
5.28D-05 1.94D-05
d= 0,ls=0.5,diis 12 -2741.2482410007 -1.75D-05 2.87D-05 2.41D-06 35.2
4.15D-05 1.18D-05
d= 0,ls=0.5,diis 13 -2741.2482513986 -1.04D-05 1.24D-05 1.31D-06 37.3
3.10D-05 6.53D-06
d= 0,ls=0.5,diis 14 -2741.2482571909 -5.79D-06 8.46D-06 8.05D-07 39.4
2.19D-05 3.66D-06
d= 0,ls=0.5,diis 15 -2741.2482603100 -3.12D-06 4.78D-06 5.60D-07 41.5
1.61D-05 2.18D-06
d= 0,ls=0.5,diis 16 -2741.2482620823 -1.77D-06 2.60D-06 3.73D-07 43.7
1.21D-05 1.28D-06
d= 0,ls=0.5,diis 17 -2741.2482631089 -1.03D-06 1.55D-06 2.24D-07 45.8
9.02D-06 7.37D-07
d= 0,ls=0.5,diis 18 -2741.2482636924 -5.84D-07 1.26D-06 1.24D-07 47.9
6.77D-06 4.15D-07
Total DFT energy = -2741.248264023885
One electron energy = -4152.434370174555
Coulomb energy = 1372.805106530610
Exchange-Corr. energy = -106.069323188190
Nuclear repulsion energy = 144.450322808249
Numeric. integr. density = 54.000000017994
Total iterative time = 40.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813375D+02
MO Center= 1.5D+00, -1.7D-15, -9.3D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000680 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.212132D+01
MO Center= 1.5D+00, -2.0D-12, -1.1D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.969016 2 Br s 49 -0.060841 2 Br s
52 -0.041829 2 Br s 50 -0.031967 2 Br s
72 0.030747 2 Br dxx 75 0.030833 2 Br dyy
77 0.030738 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.603936D+01
MO Center= 1.5D+00, -1.1D-12, -4.2D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936288 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.603367D+01
MO Center= 1.5D+00, 2.7D-13, 2.4D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000232 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.603154D+01
MO Center= 1.5D+00, 3.5D-13, -1.1D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936286 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.707161D+00
MO Center= 1.5D+00, -2.3D-11, -1.3D-11, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938610 2 Br s 51 0.063008 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.588462D+00
MO Center= 1.5D+00, 4.8D-12, 6.1D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940504 2 Br py 59 0.353233 2 Br pz
61 0.058547 2 Br py 64 0.036869 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.572852D+00
MO Center= 1.5D+00, -2.1D-12, -1.0D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.008876 2 Br px 60 0.068957 2 Br px
63 0.035978 2 Br px 101 -0.025810 2 Br fxzz
96 -0.025083 2 Br fxxx
Vector 9 Occ=1.000000D+00 E=-6.566646D+00
MO Center= 1.5D+00, -7.2D-12, -3.9D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939506 2 Br pz 58 -0.352858 2 Br py
62 0.055119 2 Br pz 65 0.035994 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.230333D+00
MO Center= -1.1D+00, -3.1D-11, -3.6D-11, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934281 1 Cd s 2 -0.737984 1 Cd s
4 0.424909 1 Cd s 1 0.205834 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.790069D+00
MO Center= 1.5D+00, -1.2D-11, -8.1D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.864602 2 Br dyz 75 0.792540 2 Br dyy
72 -0.596249 2 Br dxx 77 -0.196124 2 Br dzz
82 0.077548 2 Br dyz 81 0.071129 2 Br dyy
78 -0.053569 2 Br dxx 7 -0.034574 1 Cd px
Vector 12 Occ=1.000000D+00 E=-2.787335D+00
MO Center= 1.5D+00, -7.8D-11, -2.7D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.565528 2 Br dxy 74 0.587978 2 Br dxz
79 0.139712 2 Br dxy 80 0.052473 2 Br dxz
Vector 13 Occ=1.000000D+00 E=-2.782642D+00
MO Center= 1.5D+00, 2.9D-12, 2.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.259390 2 Br dyz 75 -0.550678 2 Br dyy
77 0.550678 2 Br dzz 82 0.111457 2 Br dyz
81 -0.048735 2 Br dyy 83 0.048735 2 Br dzz
Vector 14 Occ=1.000000D+00 E=-2.780617D+00
MO Center= -1.1D+00, 4.4D-11, -5.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823610 1 Cd py 9 0.309330 1 Cd pz
11 0.149376 1 Cd py 12 0.056102 1 Cd pz
Vector 15 Occ=1.000000D+00 E=-2.779563D+00
MO Center= -1.1D+00, 9.5D-12, -1.3D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.876616 1 Cd px 10 0.159160 1 Cd px
76 0.076131 2 Br dyz 77 -0.054722 2 Br dzz
75 0.032333 2 Br dyy
Vector 16 Occ=1.000000D+00 E=-2.779215D+00
MO Center= -1.1D+00, -1.9D-11, -5.3D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823677 1 Cd pz 8 -0.309355 1 Cd py
12 0.149378 1 Cd pz 11 -0.056103 1 Cd py
Vector 17 Occ=1.000000D+00 E=-2.770938D+00
MO Center= 1.5D+00, 3.7D-12, -1.6D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567141 2 Br dxz 73 -0.588584 2 Br dxy
80 0.135897 2 Br dxz 79 -0.051040 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.770581D+00
MO Center= 1.5D+00, 6.4D-12, 1.5D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.767517 2 Br dzz 72 0.759761 2 Br dxx
76 0.677918 2 Br dyz 83 -0.066803 2 Br dzz
78 0.065709 2 Br dxx 82 0.058771 2 Br dyz
7 -0.054389 1 Cd px
Vector 19 Occ=1.000000D+00 E=-9.844240D-01
MO Center= 1.4D+00, -3.7D-10, -2.9D-10, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.630778 2 Br s 52 0.379201 2 Br s
51 0.274319 2 Br s 5 0.122864 1 Cd s
53 0.051606 2 Br s 89 -0.045906 2 Br dzz
19 0.040226 1 Cd dxx 49 -0.038062 2 Br s
93 -0.034804 2 Br dyy 3 -0.034487 1 Cd s
Vector 20 Occ=1.000000D+00 E=-7.071734D-01
MO Center= -8.6D-01, -3.2D-10, -3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.613746 1 Cd dxx 25 0.348347 1 Cd dxx
22 -0.324286 1 Cd dyy 24 -0.290943 1 Cd dzz
28 -0.193409 1 Cd dyy 30 -0.174228 1 Cd dzz
31 0.136874 1 Cd dxx 60 -0.118605 2 Br px
52 -0.108321 2 Br s 5 0.105037 1 Cd s
Vector 21 Occ=1.000000D+00 E=-7.024814D-01
MO Center= -1.0D+00, -6.6D-11, -8.6D-12, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.032322 1 Cd dxy 26 0.594426 1 Cd dxy
21 0.387718 1 Cd dxz 32 0.263417 1 Cd dxy
27 0.223254 1 Cd dxz 33 0.098934 1 Cd dxz
61 0.045319 2 Br py 64 0.034200 2 Br py
Vector 22 Occ=1.000000D+00 E=-7.003207D-01
MO Center= -1.1D+00, 5.5D-11, -5.2D-11, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.037109 1 Cd dxz 27 0.596959 1 Cd dxz
20 -0.389516 1 Cd dxy 33 0.263984 1 Cd dxz
26 -0.224205 1 Cd dxy 32 -0.099147 1 Cd dxy
62 0.035715 2 Br pz
Vector 23 Occ=1.000000D+00 E=-6.980091D-01
MO Center= -1.1D+00, 6.3D-11, 1.4D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.841870 1 Cd dyz 29 0.483093 1 Cd dyz
22 -0.368387 1 Cd dyy 24 0.368396 1 Cd dzz
28 -0.211393 1 Cd dyy 30 0.211398 1 Cd dzz
35 0.211746 1 Cd dyz 34 -0.092656 1 Cd dyy
36 0.092659 1 Cd dzz
Vector 24 Occ=1.000000D+00 E=-6.979976D-01
MO Center= -1.1D+00, 1.4D-10, 8.3D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.736194 1 Cd dyz 24 -0.432257 1 Cd dzz
29 0.422451 1 Cd dyz 22 0.408940 1 Cd dyy
30 -0.248320 1 Cd dzz 28 0.234384 1 Cd dyy
35 0.185179 1 Cd dyz 36 -0.109689 1 Cd dzz
34 0.101903 1 Cd dyy
Vector 25 Occ=1.000000D+00 E=-5.714234D-01
MO Center= 1.4D+00, 7.5D-10, 2.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.362710 2 Br py 64 0.363248 2 Br py
67 0.171586 2 Br py 20 -0.161298 1 Cd dxy
62 0.136226 2 Br pz 65 0.136428 2 Br pz
58 -0.125116 2 Br py 107 0.093808 2 Br fxxy
26 -0.087838 1 Cd dxy 102 0.077928 2 Br fyyy
Vector 26 Occ=1.000000D+00 E=-5.678966D-01
MO Center= 8.8D-01, 6.1D-10, 9.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.509482 1 Cd s 60 -0.344113 2 Br px
63 -0.315421 2 Br px 3 -0.210486 1 Cd s
4 -0.190428 1 Cd s 19 -0.174498 1 Cd dxx
2 0.132366 1 Cd s 66 -0.128637 2 Br px
52 -0.114149 2 Br s 24 0.107947 1 Cd dzz
Vector 27 Occ=1.000000D+00 E=-5.239901D-01
MO Center= 1.4D+00, -2.1D-10, -6.1D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.375448 2 Br pz 65 0.353444 2 Br pz
68 0.195222 2 Br pz 61 -0.141011 2 Br py
21 -0.133165 1 Cd dxz 64 -0.132746 2 Br py
59 -0.113836 2 Br pz 108 0.096730 2 Br fxxz
113 0.075790 2 Br fyyz 67 -0.073321 2 Br py
Vector 28 Occ=1.000000D+00 E=-4.162733D-01
MO Center= -9.8D-01, 9.2D-10, 5.2D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.150528 1 Cd s 3 -0.426247 1 Cd s
4 -0.369378 1 Cd s 6 0.302239 1 Cd s
2 0.255041 1 Cd s 60 0.196992 2 Br px
63 0.182734 2 Br px 13 -0.140099 1 Cd px
66 0.106462 2 Br px 36 -0.096484 1 Cd dzz
Vector 29 Occ=0.000000D+00 E=-2.531580D-01
MO Center= -9.3D-01, -5.9D-09, -2.6D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.535483 1 Cd py 17 0.480369 1 Cd py
8 -0.249949 1 Cd py 15 0.201116 1 Cd pz
18 0.180416 1 Cd pz 91 -0.125325 2 Br dxy
85 -0.107698 2 Br dxy 9 -0.093876 1 Cd pz
64 -0.078023 2 Br py 61 -0.075038 2 Br py
Vector 30 Occ=0.000000D+00 E=-2.481285D-01
MO Center= -9.7D-01, 7.0D-10, -2.4D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.540151 1 Cd pz 18 0.495581 1 Cd pz
9 -0.250962 1 Cd pz 14 -0.202869 1 Cd py
17 -0.186129 1 Cd py 92 -0.098756 2 Br dxz
8 0.094256 1 Cd py 62 -0.092699 2 Br pz
86 -0.091766 2 Br dxz 65 -0.075559 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.993984D-01
MO Center= -6.1D-01, -2.0D-10, -1.3D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.803778 1 Cd px 13 0.574575 1 Cd px
6 0.372674 1 Cd s 66 0.320073 2 Br px
52 -0.266411 2 Br s 53 0.245781 2 Br s
50 -0.235301 2 Br s 7 -0.227432 1 Cd px
51 -0.192710 2 Br s 60 0.185747 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.422049D-01
MO Center= 6.8D-01, 7.9D-09, 6.8D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.725162 2 Br s 5 -1.539508 1 Cd s
90 -0.610678 2 Br dxx 16 -0.569992 1 Cd px
84 -0.470357 2 Br dxx 51 -0.440690 2 Br s
69 -0.434949 2 Br px 52 0.411557 2 Br s
95 -0.397290 2 Br dzz 6 -0.337598 1 Cd s
Vector 33 Occ=0.000000D+00 E=-9.949014D-02
MO Center= 1.9D+00, -2.8D-08, -9.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.077189 2 Br py 71 0.404569 2 Br pz
61 -0.311040 2 Br py 91 0.297649 2 Br dxy
67 -0.200940 2 Br py 85 0.176837 2 Br dxy
14 -0.154640 1 Cd py 17 -0.140896 1 Cd py
62 -0.116820 2 Br pz 92 0.111791 2 Br dxz
Vector 34 Occ=0.000000D+00 E=-9.567442D-02
MO Center= 2.5D+00, 2.3D-08, 4.9D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.205705 2 Br px 5 0.669736 1 Cd s
66 -0.503921 2 Br px 60 -0.449942 2 Br px
16 -0.411937 1 Cd px 90 0.317045 2 Br dxx
109 0.179342 2 Br fxyy 111 0.161215 2 Br fxzz
57 -0.152689 2 Br px 84 0.151096 2 Br dxx
Vector 35 Occ=0.000000D+00 E=-9.139591D-02
MO Center= 1.9D+00, -2.6D-09, 3.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.142772 2 Br pz 70 -0.429201 2 Br py
62 -0.372554 2 Br pz 68 -0.295192 2 Br pz
92 0.240712 2 Br dxz 15 -0.168927 1 Cd pz
18 -0.165891 1 Cd pz 86 0.141456 2 Br dxz
61 0.139923 2 Br py 59 -0.117609 2 Br pz
Vector 36 Occ=0.000000D+00 E=-7.414440D-02
MO Center= 1.4D+00, 2.2D-09, -1.7D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.064715 2 Br dyz 93 -0.465548 2 Br dyy
95 0.465550 2 Br dzz 88 0.204497 2 Br dyz
82 0.182968 2 Br dyz 76 -0.165469 2 Br dyz
110 -0.122406 2 Br fxyz 35 0.113421 1 Cd dyz
87 -0.089416 2 Br dyy 89 0.089418 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-7.351328D-02
MO Center= 1.3D+00, 3.3D-09, -5.8D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.911056 2 Br dyz 5 0.870988 1 Cd s
93 0.709547 2 Br dyy 53 -0.578637 2 Br s
95 -0.332250 2 Br dzz 87 0.214216 2 Br dyy
36 -0.201120 1 Cd dzz 52 -0.179025 2 Br s
88 0.175084 2 Br dyz 6 -0.170015 1 Cd s
Vector 38 Occ=0.000000D+00 E=-5.302110D-02
MO Center= 3.5D-01, 5.3D-09, 3.7D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.342954 2 Br dxy 17 0.829602 1 Cd py
70 -0.506978 2 Br py 92 0.504385 2 Br dxz
67 -0.386046 2 Br py 18 0.311581 1 Cd pz
85 0.242940 2 Br dxy 20 0.239279 1 Cd dxy
114 0.216618 2 Br fyzz 79 0.213684 2 Br dxy
Vector 39 Occ=0.000000D+00 E=-3.860344D-02
MO Center= 2.9D-01, -4.2D-09, 1.0D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.388371 2 Br dxz 18 0.887159 1 Cd pz
91 -0.521442 2 Br dxy 71 -0.476274 2 Br pz
68 -0.407564 2 Br pz 17 -0.333198 1 Cd py
21 0.241769 1 Cd dxz 115 0.236846 2 Br fzzz
113 0.233516 2 Br fyyz 62 -0.226399 2 Br pz
Vector 40 Occ=0.000000D+00 E=-3.371672D-02
MO Center= -9.8D-01, -3.9D-09, -1.4D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.679657 1 Cd s 6 -2.655474 1 Cd s
53 0.868287 2 Br s 34 -0.782843 1 Cd dyy
36 -0.756645 1 Cd dzz 31 -0.722627 1 Cd dxx
13 -0.645395 1 Cd px 52 -0.648248 2 Br s
66 -0.572654 2 Br px 25 -0.526014 1 Cd dxx
Vector 41 Occ=0.000000D+00 E= 4.396339D-03
MO Center= 8.8D-02, 5.4D-09, 4.0D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.260949 1 Cd s 53 -3.335343 2 Br s
16 3.198967 1 Cd px 69 2.158790 2 Br px
66 1.910323 2 Br px 52 1.782482 2 Br s
90 -1.447580 2 Br dxx 5 -0.666881 1 Cd s
109 -0.668719 2 Br fxyy 111 -0.668048 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 2.628447D-02
MO Center= -6.7D-01, 4.5D-09, 1.8D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.309152 1 Cd py 17 -1.206742 1 Cd py
67 0.963588 2 Br py 61 0.785152 2 Br py
112 -0.534493 2 Br fyyy 114 -0.536059 2 Br fyzz
15 0.491689 1 Cd pz 58 0.489543 2 Br py
18 -0.453227 1 Cd pz 107 -0.452826 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 3.132291D-02
MO Center= -5.8D-01, -9.5D-10, 2.9D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.322359 1 Cd pz 18 -1.188579 1 Cd pz
68 0.840797 2 Br pz 62 0.712633 2 Br pz
14 -0.496650 1 Cd py 113 -0.481780 2 Br fyyz
115 -0.482552 2 Br fzzz 92 0.461884 2 Br dxz
17 0.446405 1 Cd py 59 0.444589 2 Br pz
Vector 44 Occ=0.000000D+00 E= 6.319040D-02
MO Center= 1.2D+00, -4.7D-09, -4.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.395026 2 Br s 6 -4.524417 1 Cd s
69 -2.570329 2 Br px 95 -2.369127 2 Br dzz
93 -2.287401 2 Br dyy 52 1.788873 2 Br s
90 -1.533960 2 Br dxx 16 -1.180114 1 Cd px
87 -1.167274 2 Br dyy 89 -1.139592 2 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.055233D-01
MO Center= 2.3D+00, -1.2D-07, -5.1D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.572515 2 Br s 66 -3.089048 2 Br px
52 2.654424 2 Br s 60 -2.162060 2 Br px
90 -1.755877 2 Br dxx 106 1.640121 2 Br fxxx
111 1.542401 2 Br fxzz 109 1.529742 2 Br fxyy
6 -1.489556 1 Cd s 16 -1.360857 1 Cd px
Vector 46 Occ=0.000000D+00 E= 1.084336D-01
MO Center= 1.6D+00, 1.2D-07, 4.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.374709 2 Br py 61 2.313319 2 Br py
107 -1.718160 2 Br fxxy 114 -1.651260 2 Br fyzz
112 -1.633446 2 Br fyyy 70 -1.565100 2 Br py
58 1.438613 2 Br py 68 1.267468 2 Br pz
64 -1.173516 2 Br py 97 -0.931014 2 Br fxxy
Vector 47 Occ=0.000000D+00 E= 1.201318D-01
MO Center= 1.6D+00, -2.3D-09, 6.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.462022 2 Br pz 62 2.436593 2 Br pz
108 -1.788659 2 Br fxxz 115 -1.730845 2 Br fzzz
113 -1.712196 2 Br fyyz 71 -1.541540 2 Br pz
59 1.511650 2 Br pz 67 -1.300261 2 Br py
65 -1.223131 2 Br pz 98 -0.979089 2 Br fxxz
Vector 48 Occ=0.000000D+00 E= 1.940513D-01
MO Center= 4.9D-01, -2.9D-09, -2.8D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 4.545365 2 Br px 90 -2.387112 2 Br dxx
13 2.042580 1 Cd px 60 1.641815 2 Br px
111 -1.622455 2 Br fxzz 106 -1.600542 2 Br fxxx
109 -1.486881 2 Br fxyy 6 1.458247 1 Cd s
53 -1.103182 2 Br s 5 -1.088435 1 Cd s
Vector 49 Occ=0.000000D+00 E= 2.125292D-01
MO Center= -7.4D-01, 2.6D-10, 5.1D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.415815 1 Cd dyz 34 -0.618588 1 Cd dyy
36 0.618682 1 Cd dzz 29 -0.488200 1 Cd dyz
110 -0.481737 2 Br fxyz 88 -0.384382 2 Br dyz
23 -0.379840 1 Cd dyz 28 0.213331 1 Cd dyy
30 -0.213304 1 Cd dzz 109 0.210416 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.130040D-01
MO Center= -7.2D-01, -7.2D-11, 5.6D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.227203 1 Cd dyz 34 0.830018 1 Cd dyy
66 0.650819 2 Br px 36 -0.574292 1 Cd dzz
109 -0.457766 2 Br fxyy 29 -0.422896 1 Cd dyz
110 -0.407407 2 Br fxyz 53 -0.345364 2 Br s
23 -0.329060 1 Cd dyz 88 -0.329357 2 Br dyz
Vector 51 Occ=0.000000D+00 E= 3.151371D-01
MO Center= 6.5D-01, -1.4D-09, -8.7D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.110313 2 Br dxy 32 1.433204 1 Cd dxy
85 -1.314855 2 Br dxy 107 0.897646 2 Br fxxy
92 0.792588 2 Br dxz 17 0.620819 1 Cd py
33 0.538280 1 Cd dxz 67 -0.517718 2 Br py
86 -0.493831 2 Br dxz 26 -0.397917 1 Cd dxy
Vector 52 Occ=0.000000D+00 E= 3.182797D-01
MO Center= 1.4D+00, -3.1D-09, -9.9D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.614491 2 Br s 88 1.340613 2 Br dyz
6 -1.304284 1 Cd s 94 -1.258764 2 Br dyz
93 -1.131092 2 Br dyy 87 0.831734 2 Br dyy
89 -0.701296 2 Br dzz 16 -0.608753 1 Cd px
69 -0.580542 2 Br px 90 0.450975 2 Br dxx
Vector 53 Occ=0.000000D+00 E= 3.203331D-01
MO Center= 1.4D+00, 8.4D-10, 1.4D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.591013 2 Br dyz 94 -1.490047 2 Br dyz
87 -0.695661 2 Br dyy 89 0.695661 2 Br dzz
93 0.651507 2 Br dyy 95 -0.651521 2 Br dzz
35 0.399115 1 Cd dyz 110 -0.352989 2 Br fxyz
76 -0.252579 2 Br dyz 34 -0.174509 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.256662D-01
MO Center= 1.5D-02, -6.4D-10, -2.5D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.819024 1 Cd dxz 92 1.678356 2 Br dxz
108 0.924653 2 Br fxxz 68 -0.740343 2 Br pz
86 -0.715667 2 Br dxz 32 -0.683185 1 Cd dxy
91 -0.630355 2 Br dxy 18 0.564554 1 Cd pz
27 -0.522037 1 Cd dxz 21 -0.429930 1 Cd dxz
Vector 55 Occ=0.000000D+00 E= 3.278091D-01
MO Center= 4.7D-01, 9.7D-11, -8.7D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.617904 2 Br dxy 32 1.304989 1 Cd dxy
91 -1.013817 2 Br dxy 67 -0.608893 2 Br py
86 0.607650 2 Br dxz 33 0.490124 1 Cd dxz
26 -0.423631 1 Cd dxy 92 -0.380769 2 Br dxz
20 -0.323000 1 Cd dxy 107 0.311141 2 Br fxxy
Vector 56 Occ=0.000000D+00 E= 3.486639D-01
MO Center= 1.1D+00, 3.0D-10, -1.0D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.986642 2 Br dxz 92 -1.606690 2 Br dxz
33 0.762417 1 Cd dxz 85 -0.746140 2 Br dxy
91 0.603438 2 Br dxy 68 -0.404267 2 Br pz
74 -0.313894 2 Br dxz 32 -0.286347 1 Cd dxy
71 0.269075 2 Br pz 27 -0.266662 1 Cd dxz
Vector 57 Occ=0.000000D+00 E= 3.562872D-01
MO Center= 1.0D+00, -1.2D-10, 2.0D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -4.969719 2 Br s 6 4.825928 1 Cd s
16 2.338557 1 Cd px 90 -2.223937 2 Br dxx
69 1.948257 2 Br px 66 1.929962 2 Br px
52 1.842888 2 Br s 31 1.198621 1 Cd dxx
95 1.050406 2 Br dzz 89 -0.919319 2 Br dzz
Vector 58 Occ=0.000000D+00 E= 4.891956D-01
MO Center= 7.8D-02, -2.1D-09, -2.5D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.613923 2 Br s 5 -5.432960 1 Cd s
84 -3.504208 2 Br dxx 51 -2.918425 2 Br s
31 2.853748 1 Cd dxx 95 -2.355296 2 Br dzz
60 2.324239 2 Br px 93 -2.310315 2 Br dyy
66 2.266429 2 Br px 87 -1.944578 2 Br dyy
Vector 59 Occ=0.000000D+00 E= 4.922107D-01
MO Center= 1.5D+00, -9.6D-11, 7.0D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.174874 2 Br fyzz 113 1.344291 2 Br fyyz
112 -0.798157 2 Br fyyy 115 -0.253125 2 Br fzzz
104 -0.226894 2 Br fyzz 62 -0.212297 2 Br pz
68 -0.166722 2 Br pz 59 -0.104160 2 Br pz
105 0.100316 2 Br fzzz 33 0.090670 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 4.923244D-01
MO Center= 1.5D+00, 1.3D-09, 5.3D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.286054 2 Br fyyz 114 -1.048224 2 Br fyzz
115 -0.686991 2 Br fzzz 112 0.549199 2 Br fyyy
61 -0.218278 2 Br py 103 -0.177998 2 Br fyyz
104 0.175107 2 Br fyzz 67 -0.168935 2 Br py
58 -0.107500 2 Br py 105 0.092444 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.100445D-01
MO Center= 1.3D+00, 3.1D-10, -5.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.094868 2 Br fxyz 109 -1.352986 2 Br fxyy
111 1.353063 2 Br fxzz 35 0.517665 1 Cd dyz
100 -0.277297 2 Br fxyz 34 -0.226331 1 Cd dyy
36 0.226298 1 Cd dzz 94 -0.171914 2 Br dyz
29 -0.135407 1 Cd dyz 88 0.134588 2 Br dyz
Vector 62 Occ=0.000000D+00 E= 5.104626D-01
MO Center= 1.3D+00, -6.8D-10, 1.0D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.676202 2 Br fxyz 109 1.972210 2 Br fxyy
52 -1.546420 2 Br s 111 -1.088534 2 Br fxzz
5 0.863101 1 Cd s 66 -0.718132 2 Br px
60 -0.584819 2 Br px 90 0.533785 2 Br dxx
84 0.525623 2 Br dxx 51 0.508800 2 Br s
Vector 63 Occ=0.000000D+00 E= 6.370063D-01
MO Center= 1.0D+00, 8.8D-08, 3.3D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.175928 2 Br fxxy 61 -3.360152 2 Br py
58 -1.757096 2 Br py 32 -1.628395 1 Cd dxy
108 1.568390 2 Br fxxz 91 -1.295232 2 Br dxy
62 -1.262003 2 Br pz 112 1.025245 2 Br fyyy
114 0.985673 2 Br fyzz 67 -0.976921 2 Br py
Vector 64 Occ=0.000000D+00 E= 6.544861D-01
MO Center= 1.1D+00, -4.2D-08, 1.1D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.236679 2 Br fxxz 62 -3.445173 2 Br pz
59 -1.799600 2 Br pz 33 -1.591753 1 Cd dxz
107 -1.591203 2 Br fxxy 61 1.293927 2 Br py
92 -1.280194 2 Br dxz 113 1.063710 2 Br fyyz
115 1.024284 2 Br fzzz 105 1.000189 2 Br fzzz
Vector 65 Occ=0.000000D+00 E= 6.637824D-01
MO Center= 1.8D+00, -1.4D-07, -1.9D-07, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.012895 2 Br s 5 -5.727432 1 Cd s
53 5.660608 2 Br s 51 -5.383143 2 Br s
90 -4.509191 2 Br dxx 87 -4.142296 2 Br dyy
89 -4.147740 2 Br dzz 84 -3.985717 2 Br dxx
93 -3.750469 2 Br dyy 95 -3.750774 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 6.788354D-01
MO Center= 1.4D+00, 1.0D-07, 3.9D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 8.539892 2 Br py 114 -4.880774 2 Br fyzz
112 -4.830573 2 Br fyyy 58 4.471423 2 Br py
67 4.327403 2 Br py 107 -3.557116 2 Br fxxy
62 3.207402 2 Br pz 97 -2.515130 2 Br fxxy
102 -2.452329 2 Br fyyy 104 -2.460848 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 7.023908D-01
MO Center= 1.4D+00, -6.7D-09, 1.7D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 8.726444 2 Br pz 115 -4.897087 2 Br fzzz
113 -4.849376 2 Br fyyz 59 4.575660 2 Br pz
68 4.298225 2 Br pz 108 -3.582007 2 Br fxxz
61 -3.277467 2 Br py 98 -2.560749 2 Br fxxz
103 -2.495861 2 Br fyyz 105 -2.505650 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 7.225562D-01
MO Center= 1.3D+00, -3.7D-09, -3.8D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.756473 2 Br px 111 -5.960959 2 Br fxzz
109 -5.817970 2 Br fxyy 66 5.546353 2 Br px
106 -4.756889 2 Br fxxx 57 4.592232 2 Br px
99 -2.575400 2 Br fxyy 101 -2.570885 2 Br fxzz
96 -2.552189 2 Br fxxx 63 -2.462841 2 Br px
Vector 69 Occ=0.000000D+00 E= 8.033292D-01
MO Center= -7.3D-01, 1.4D-09, 1.5D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.858194 1 Cd s 5 -4.665266 1 Cd s
53 3.080445 2 Br s 6 -2.464346 1 Cd s
34 2.329805 1 Cd dyy 36 2.335839 1 Cd dzz
31 2.092619 1 Cd dxx 60 1.713093 2 Br px
106 -1.272803 2 Br fxxx 2 -1.091239 1 Cd s
Vector 70 Occ=0.000000D+00 E= 8.502982D-01
MO Center= 5.9D-01, 7.0D-09, 7.2D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.561073 1 Cd s 31 -5.507425 1 Cd dxx
66 -4.549184 2 Br px 13 -4.095821 1 Cd px
90 3.054143 2 Br dxx 4 -2.938994 1 Cd s
6 -2.788118 1 Cd s 53 2.699081 2 Br s
34 -2.449244 1 Cd dyy 36 -2.443963 1 Cd dzz
Vector 71 Occ=0.000000D+00 E= 1.300542D+00
MO Center= 2.1D-01, -4.7D-09, -4.6D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 55.192549 1 Cd s 52 -41.577661 2 Br s
34 -14.971345 1 Cd dyy 36 -14.972662 1 Cd dzz
31 -14.520988 1 Cd dxx 51 12.248294 2 Br s
84 12.243027 2 Br dxx 87 11.686473 2 Br dyy
89 11.706718 2 Br dzz 28 -7.492142 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.564511D+00
MO Center= -1.0D+00, 7.4D-09, 3.6D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.362491 1 Cd py 14 -1.573723 1 Cd py
61 -1.465902 2 Br py 8 -1.145798 1 Cd py
12 0.887300 1 Cd pz 58 -0.847546 2 Br py
97 0.606046 2 Br fxxy 15 -0.591056 1 Cd pz
17 0.561803 1 Cd py 62 -0.550560 2 Br pz
Vector 73 Occ=0.000000D+00 E= 1.567234D+00
MO Center= -1.1D+00, -3.8D-09, 1.2D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.384787 1 Cd pz 15 -1.596865 1 Cd pz
62 -1.338362 2 Br pz 9 -1.154583 1 Cd pz
11 -0.895674 1 Cd py 59 -0.775796 2 Br pz
14 0.599748 1 Cd py 18 0.576731 1 Cd pz
61 0.502661 2 Br py 98 0.494114 2 Br fxxz
Vector 74 Occ=0.000000D+00 E= 1.580664D+00
MO Center= 3.8D-01, 1.4D-08, 5.6D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 50.106691 2 Br s 5 45.182236 1 Cd s
51 -15.110977 2 Br s 87 -14.789675 2 Br dyy
89 -14.415246 2 Br dzz 84 -13.658366 2 Br dxx
31 -13.357902 1 Cd dxx 34 -12.150448 1 Cd dyy
36 -12.144468 1 Cd dzz 53 9.005325 2 Br s
Vector 75 Occ=0.000000D+00 E= 1.604405D+00
MO Center= 1.3D+00, 9.0D-08, 3.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.532922 2 Br dxy 79 2.468751 2 Br dxy
91 1.012108 2 Br dxy 86 -0.951310 2 Br dxz
80 0.927209 2 Br dxz 73 -0.712624 2 Br dxy
97 -0.702569 2 Br fxxy 107 0.540549 2 Br fxxy
11 0.399579 1 Cd py 92 0.380126 2 Br dxz
Vector 76 Occ=0.000000D+00 E= 1.606297D+00
MO Center= 1.3D+00, -5.6D-08, -1.8D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.739189 1 Cd s 52 7.827830 2 Br s
31 -3.994325 1 Cd dxx 34 -3.983909 1 Cd dyy
36 -3.979255 1 Cd dzz 89 -3.205565 2 Br dzz
84 -2.472639 2 Br dxx 51 -2.420885 2 Br s
25 -2.034243 1 Cd dxx 30 -1.959473 1 Cd dzz
Vector 77 Occ=0.000000D+00 E= 1.606807D+00
MO Center= 1.4D+00, -1.3D-09, -1.9D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.025957 2 Br dyz 88 -2.020869 2 Br dyz
81 -0.885836 2 Br dyy 83 0.885836 2 Br dzz
87 0.883599 2 Br dyy 89 -0.883623 2 Br dzz
94 0.831040 2 Br dyz 100 -0.733746 2 Br fxyz
76 -0.589351 2 Br dyz 110 0.467788 2 Br fxyz
Vector 78 Occ=0.000000D+00 E= 1.633272D+00
MO Center= 1.3D+00, -6.3D-10, 6.5D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.514860 2 Br dxz 80 2.469643 2 Br dxz
92 1.009393 2 Br dxz 85 0.944525 2 Br dxy
79 -0.927543 2 Br dxy 98 -0.720945 2 Br fxxz
74 -0.713110 2 Br dxz 108 0.502681 2 Br fxxz
103 0.389549 2 Br fyyz 91 -0.379106 2 Br dxy
Vector 79 Occ=0.000000D+00 E= 1.650748D+00
MO Center= 1.5D+00, 2.1D-10, 5.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.066984 2 Br fyyz 113 -2.076572 2 Br fyyz
104 -1.458348 2 Br fyzz 114 1.042810 2 Br fyzz
105 -0.943618 2 Br fzzz 102 0.695683 2 Br fyyy
115 0.661972 2 Br fzzz 112 -0.428018 2 Br fyyy
107 0.412548 2 Br fxxy 97 -0.401380 2 Br fxxy
Vector 80 Occ=0.000000D+00 E= 1.651236D+00
MO Center= 1.5D+00, -4.5D-10, 9.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.966835 2 Br fyzz 114 -2.042025 2 Br fyzz
103 1.714105 2 Br fyyz 113 -1.126695 2 Br fyyz
102 -1.039262 2 Br fyyy 112 0.693148 2 Br fyyy
105 -0.437507 2 Br fzzz 86 0.369320 2 Br dxz
80 -0.353160 2 Br dxz 115 0.342323 2 Br fzzz
Vector 81 Occ=0.000000D+00 E= 1.660679D+00
MO Center= 1.5D+00, -1.6D-08, 3.8D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.868173 1 Cd s 100 -3.602066 2 Br fxyz
52 3.371352 2 Br s 99 -2.576828 2 Br fxyy
110 2.492351 2 Br fxyz 36 -1.968323 1 Cd dzz
31 -1.955679 1 Cd dxx 34 -1.872367 1 Cd dyy
101 1.541925 2 Br fxzz 109 1.485328 2 Br fxyy
Vector 82 Occ=0.000000D+00 E= 1.662662D+00
MO Center= 1.5D+00, -3.5D-10, -1.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.186292 2 Br fxyz 110 -2.897005 2 Br fxyz
99 -1.830575 2 Br fxyy 101 1.830555 2 Br fxzz
109 1.266792 2 Br fxyy 111 -1.266790 2 Br fxzz
82 0.357159 2 Br dyz 88 -0.358113 2 Br dyz
94 0.160726 2 Br dyz 81 -0.156179 2 Br dyy
Vector 83 Occ=0.000000D+00 E= 1.691791D+00
MO Center= 9.0D-01, 3.6D-08, 2.6D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.865459 1 Cd s 34 -9.813531 1 Cd dyy
36 -9.799117 1 Cd dzz 31 -8.899627 1 Cd dxx
60 7.874088 2 Br px 25 -5.319320 1 Cd dxx
28 -4.633260 1 Cd dyy 30 -4.608246 1 Cd dzz
57 4.476178 2 Br px 52 -3.610092 2 Br s
Vector 84 Occ=0.000000D+00 E= 1.719995D+00
MO Center= 1.6D+00, -6.1D-08, -2.3D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.072688 2 Br fxxy 107 -2.997408 2 Br fxxy
104 -1.354634 2 Br fyzz 98 1.154035 2 Br fxxz
108 -1.125761 2 Br fxxz 61 1.061307 2 Br py
102 -1.047472 2 Br fyyy 91 0.727604 2 Br dxy
85 -0.684122 2 Br dxy 58 0.609407 2 Br py
Vector 85 Occ=0.000000D+00 E= 1.750920D+00
MO Center= 1.6D+00, 6.5D-09, -1.7D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 3.102021 2 Br fxxz 108 -2.975425 2 Br fxxz
105 -1.171997 2 Br fzzz 97 -1.165051 2 Br fxxy
107 1.117506 2 Br fxxy 62 1.030332 2 Br pz
103 -0.952390 2 Br fyyz 104 0.726157 2 Br fyzz
92 0.711783 2 Br dxz 86 -0.665070 2 Br dxz
Vector 86 Occ=0.000000D+00 E= 1.829984D+00
MO Center= 6.5D-01, 1.5D-08, 1.9D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 38.400611 1 Cd s 34 -9.861901 1 Cd dyy
36 -9.866239 1 Cd dzz 31 -8.831180 1 Cd dxx
28 -5.025561 1 Cd dyy 30 -5.041152 1 Cd dzz
25 -4.728048 1 Cd dxx 4 -4.283099 1 Cd s
52 -3.885487 2 Br s 66 3.302471 2 Br px
Vector 87 Occ=0.000000D+00 E= 1.939732D+00
MO Center= 3.3D-01, -9.4D-09, -1.1D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 52.876851 1 Cd s 31 -14.180366 1 Cd dxx
34 -14.140982 1 Cd dyy 36 -14.144708 1 Cd dzz
52 14.174477 2 Br s 60 -12.695422 2 Br px
28 -7.349325 1 Cd dyy 30 -7.332054 1 Cd dzz
57 -7.314513 2 Br px 25 -6.843477 1 Cd dxx
Vector 88 Occ=0.000000D+00 E= 1.978107D+00
MO Center= 1.4D+00, -5.3D-08, -2.0D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.651413 2 Br py 58 13.570840 2 Br py
62 8.882917 2 Br pz 64 -7.982568 2 Br py
112 -7.694406 2 Br fyyy 114 -7.702428 2 Br fyzz
107 -7.482481 2 Br fxxy 97 -6.806733 2 Br fxxy
102 -6.559413 2 Br fyyy 104 -6.540230 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.005279D+00
MO Center= 1.3D+00, 8.4D-09, -2.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.604184 2 Br pz 59 13.540724 2 Br pz
61 -8.865190 2 Br py 65 -7.954084 2 Br pz
113 -7.643831 2 Br fyyz 115 -7.651250 2 Br fzzz
108 -7.435759 2 Br fxxz 98 -6.821988 2 Br fxxz
103 -6.564055 2 Br fyyz 105 -6.545501 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.074799D+00
MO Center= -1.1D+00, 3.2D-10, 5.6D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.222749 1 Cd dyz 23 -1.505332 1 Cd dyz
35 -1.093312 1 Cd dyz 28 -0.944973 1 Cd dyy
30 0.944710 1 Cd dzz 22 0.639825 1 Cd dyy
24 -0.639943 1 Cd dzz 34 0.464478 1 Cd dyy
36 -0.465007 1 Cd dzz 110 -0.429310 2 Br fxyz
Vector 91 Occ=0.000000D+00 E= 2.074814D+00
MO Center= -1.1D+00, 4.1D-10, 3.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.889585 1 Cd dyz 23 -1.279689 1 Cd dyz
30 -1.120711 1 Cd dzz 28 1.101929 1 Cd dyy
35 -0.929482 1 Cd dyz 22 -0.756841 1 Cd dyy
24 0.748404 1 Cd dzz 34 -0.565567 1 Cd dyy
36 0.527744 1 Cd dzz 110 -0.365828 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.165250D+00
MO Center= -9.3D-01, -6.3D-08, -2.4D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 4.880404 2 Br py 26 2.826593 1 Cd dxy
58 2.786479 2 Br py 62 1.832976 2 Br pz
20 -1.823301 1 Cd dxy 112 -1.744622 2 Br fyyy
114 -1.745553 2 Br fyzz 32 -1.700327 1 Cd dxy
64 -1.644844 2 Br py 97 -1.403951 2 Br fxxy
Vector 93 Occ=0.000000D+00 E= 2.168577D+00
MO Center= -9.0D-01, 1.7D-08, -4.5D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.512275 2 Br pz 59 3.147806 2 Br pz
27 2.813695 1 Cd dxz 61 -2.070294 2 Br py
113 -1.943860 2 Br fyyz 115 -1.944904 2 Br fzzz
65 -1.854335 2 Br pz 21 -1.813550 1 Cd dxz
33 -1.693341 1 Cd dxz 108 -1.604620 2 Br fxxz
Vector 94 Occ=0.000000D+00 E= 2.174165D+00
MO Center= 9.1D-01, 3.8D-08, 5.9D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 37.715248 1 Cd s 60 23.062104 2 Br px
52 20.460974 2 Br s 57 13.202460 2 Br px
31 -10.872852 1 Cd dxx 34 -9.970757 1 Cd dyy
36 -9.967269 1 Cd dzz 106 -8.625650 2 Br fxxx
63 -7.808887 2 Br px 109 -7.124488 2 Br fxyy
Vector 95 Occ=0.000000D+00 E= 2.349777D+00
MO Center= -7.2D-01, -9.0D-09, -8.8D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.129870 1 Cd s 52 -4.701962 2 Br s
34 -3.779632 1 Cd dyy 36 -3.779957 1 Cd dzz
25 -3.323026 1 Cd dxx 60 2.603077 2 Br px
4 -2.091512 1 Cd s 66 1.984236 2 Br px
53 -1.870233 2 Br s 31 -1.734074 1 Cd dxx
Vector 96 Occ=0.000000D+00 E= 2.359151D+00
MO Center= -1.1D+00, 7.6D-11, 3.0D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.098174 1 Cd fyyz 45 -1.105017 1 Cd fyzz
46 -0.698239 1 Cd fzzz 43 0.371342 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.359151D+00
MO Center= -1.1D+00, -9.8D-11, 2.7D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.096483 1 Cd fyzz 44 1.109427 1 Cd fyyz
43 -0.699932 1 Cd fyyy 46 -0.366934 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.362132D+00
MO Center= -1.1D+00, 1.9D-10, 3.2D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.901514 1 Cd fxyz 40 -1.279057 1 Cd fxyy
42 1.279034 1 Cd fxzz 110 0.242160 2 Br fxyz
100 -0.236293 2 Br fxyz 109 -0.106656 2 Br fxyy
111 0.106843 2 Br fxzz 99 0.104258 2 Br fxyy
101 -0.104070 2 Br fxzz 29 -0.058846 1 Cd dyz
Vector 99 Occ=0.000000D+00 E= 2.362135D+00
MO Center= -1.1D+00, 2.5D-10, 4.7D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.557719 1 Cd fxyz 40 1.453455 1 Cd fxyy
42 -1.447629 1 Cd fxzz 110 0.213666 2 Br fxyz
100 -0.208568 2 Br fxyz 5 0.154389 1 Cd s
111 -0.144520 2 Br fxzz 99 -0.141714 2 Br fxyy
109 0.097832 2 Br fxyy 101 0.094856 2 Br fxzz
Vector 100 Occ=0.000000D+00 E= 2.403110D+00
MO Center= -1.0D+00, 4.1D-08, 1.5D-08, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.263807 1 Cd fxxy 61 2.068871 2 Br py
107 -1.426505 2 Br fxxy 58 1.180869 2 Br py
39 0.850236 1 Cd fxxz 62 0.777023 2 Br pz
102 -0.704061 2 Br fyyy 104 -0.706581 2 Br fyzz
64 -0.684418 2 Br py 45 -0.564720 1 Cd fyzz
Vector 101 Occ=0.000000D+00 E= 2.405253D+00
MO Center= -1.0D+00, -7.2D-09, 1.9D-08, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.261482 1 Cd fxxz 62 2.187140 2 Br pz
108 -1.477904 2 Br fxxz 59 1.248839 2 Br pz
38 -0.849363 1 Cd fxxy 61 -0.821442 2 Br py
103 -0.741191 2 Br fyyz 105 -0.743891 2 Br fzzz
65 -0.724127 2 Br pz 46 -0.561250 1 Cd fzzz
Vector 102 Occ=0.000000D+00 E= 2.526928D+00
MO Center= -7.4D-01, 9.8D-09, 1.0D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.538972 2 Br px 5 4.363316 1 Cd s
52 -2.668471 2 Br s 57 -2.451257 2 Br px
106 2.368936 2 Br fxxx 101 1.923572 2 Br fxzz
99 1.911005 2 Br fxyy 13 1.724339 1 Cd px
42 -1.392674 1 Cd fxzz 40 -1.380251 1 Cd fxyy
Vector 103 Occ=0.000000D+00 E= 3.577833D+00
MO Center= -1.1D+00, -4.2D-09, -4.2D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 29.469794 1 Cd s 4 16.445083 1 Cd s
34 -7.051095 1 Cd dyy 36 -7.050916 1 Cd dzz
25 -6.777270 1 Cd dxx 3 -6.673278 1 Cd s
28 -6.572559 1 Cd dyy 30 -6.572936 1 Cd dzz
31 -6.581482 1 Cd dxx 52 5.959764 2 Br s
Vector 104 Occ=0.000000D+00 E= 4.035335D+00
MO Center= 1.2D+00, 9.8D-09, 6.0D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.075956 1 Cd s 60 -7.310843 2 Br px
51 6.336241 2 Br s 49 -6.097389 2 Br s
50 -4.553391 2 Br s 57 -3.877100 2 Br px
52 -3.099033 2 Br s 96 2.856893 2 Br fxxx
31 -2.824957 1 Cd dxx 99 2.638613 2 Br fxyy
Vector 105 Occ=0.000000D+00 E= 4.066097D+00
MO Center= 1.5D+00, -1.1D-08, -4.1D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.645494 2 Br py 58 19.609836 2 Br py
62 13.762674 2 Br pz 97 -13.205384 2 Br fxxy
102 -13.203015 2 Br fyyy 104 -13.210813 2 Br fyzz
107 -9.111157 2 Br fxxy 112 -9.109306 2 Br fyyy
114 -9.104744 2 Br fyzz 64 -8.505077 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.103431D+00
MO Center= 1.5D+00, 8.6D-10, -2.3D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.525758 2 Br pz 59 19.542513 2 Br pz
61 -13.717695 2 Br py 98 -13.165812 2 Br fxxz
103 -13.167634 2 Br fyyz 105 -13.175554 2 Br fzzz
108 -9.076262 2 Br fxxz 113 -9.071274 2 Br fyyz
115 -9.066516 2 Br fzzz 65 -8.466409 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.205104D+00
MO Center= 1.6D+00, -1.4D-11, -7.0D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.261522 2 Br px 57 22.157318 2 Br px
99 -14.727371 2 Br fxyy 101 -14.739368 2 Br fxzz
96 -14.621631 2 Br fxxx 106 -10.858614 2 Br fxxx
109 -10.520952 2 Br fxyy 111 -10.513477 2 Br fxzz
63 -9.838208 2 Br px 5 5.825294 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.174803D+00
MO Center= -1.1D+00, 3.7D-09, 1.4D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.199327 1 Cd fxxy 43 -2.189556 1 Cd fyyy
45 -2.189639 1 Cd fyzz 11 2.047244 1 Cd py
8 1.740437 1 Cd py 14 -0.822884 1 Cd py
39 -0.826020 1 Cd fxxz 44 -0.822243 1 Cd fyyz
46 -0.822396 1 Cd fzzz 61 0.775663 2 Br py
Vector 109 Occ=0.000000D+00 E= 6.176368D+00
MO Center= -1.1D+00, -6.2D-10, 1.7D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.199326 1 Cd fxxz 44 -2.189532 1 Cd fyyz
46 -2.189614 1 Cd fzzz 12 2.047431 1 Cd pz
9 1.740338 1 Cd pz 15 -0.823003 1 Cd pz
38 0.826019 1 Cd fxxy 43 0.822326 1 Cd fyyy
45 0.822479 1 Cd fyzz 62 0.778796 2 Br pz
Vector 110 Occ=0.000000D+00 E= 6.385511D+00
MO Center= -9.9D-01, 1.5D-09, 1.5D-09, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.462119 1 Cd s 34 -2.957530 1 Cd dyy
36 -2.957438 1 Cd dzz 10 -2.564145 1 Cd px
31 -2.445356 1 Cd dxx 37 2.397478 1 Cd fxxx
40 2.399289 1 Cd fxyy 42 2.399455 1 Cd fxzz
60 -2.116542 2 Br px 25 -1.912438 1 Cd dxx
Vector 111 Occ=0.000000D+00 E= 9.101814D+00
MO Center= 1.5D+00, -2.4D-09, -2.4D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.660378 2 Br s 52 41.054390 2 Br s
49 36.278384 2 Br s 51 -20.758267 2 Br s
84 -18.553313 2 Br dxx 87 -18.332452 2 Br dyy
89 -18.329879 2 Br dzz 81 -13.325583 2 Br dyy
83 -13.327965 2 Br dzz 78 -13.214029 2 Br dxx
Vector 112 Occ=0.000000D+00 E= 1.059228D+01
MO Center= -1.1D+00, -1.6D-10, -1.6D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.880674 1 Cd s 5 18.465207 1 Cd s
19 -15.618998 1 Cd dxx 22 -15.649682 1 Cd dyy
24 -15.649695 1 Cd dzz 2 -13.991956 1 Cd s
25 -6.037081 1 Cd dxx 28 -5.938950 1 Cd dyy
30 -5.938947 1 Cd dzz 34 -4.247843 1 Cd dyy
Vector 113 Occ=0.000000D+00 E= 4.983899D+01
MO Center= -1.1D+00, -1.9D-12, -1.8D-12, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.744091 1 Cd s 2 -14.059366 1 Cd s
5 12.333517 1 Cd s 19 -10.785143 1 Cd dxx
22 -10.798024 1 Cd dyy 24 -10.798021 1 Cd dzz
3 6.461558 1 Cd s 1 4.423475 1 Cd s
25 -3.702072 1 Cd dxx 28 -3.655987 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.737485D+01
MO Center= 1.5D+00, -9.1D-13, -9.2D-13, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.615864 2 Br s 72 -15.976751 2 Br dxx
75 -15.975243 2 Br dyy 77 -15.975245 2 Br dzz
48 15.322563 2 Br s 51 13.117520 2 Br s
50 5.297041 2 Br s 78 -4.094712 2 Br dxx
81 -4.104062 2 Br dyy 83 -4.104065 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.191259D+02
MO Center= -1.1D+00, -3.3D-14, -3.2D-14, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.238546 1 Cd s 2 -6.110235 1 Cd s
5 4.115472 1 Cd s 19 -3.970468 1 Cd dxx
22 -3.974734 1 Cd dyy 24 -3.974733 1 Cd dzz
1 3.394640 1 Cd s 3 2.729317 1 Cd s
25 -1.277327 1 Cd dxx 28 -1.261902 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813350D+02
MO Center= 1.5D+00, -1.9D-15, -1.2D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000678 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.211999D+01
MO Center= 1.5D+00, -1.9D-12, -1.1D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968863 2 Br s 49 -0.061161 2 Br s
52 -0.041853 2 Br s 50 -0.032100 2 Br s
72 0.030888 2 Br dxx 75 0.030951 2 Br dyy
77 0.030882 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.603511D+01
MO Center= 1.5D+00, -9.0D-13, -3.4D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936290 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.603183D+01
MO Center= 1.5D+00, -3.6D-14, 3.6D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000234 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.603041D+01
MO Center= 1.5D+00, 4.1D-13, -1.2D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936288 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.703584D+00
MO Center= 1.5D+00, -1.9D-11, -1.1D-11, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.939066 2 Br s 51 0.062109 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.581129D+00
MO Center= 1.5D+00, 3.5D-12, 4.3D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940686 2 Br py 59 0.353301 2 Br pz
61 0.057673 2 Br py 64 0.036029 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.569943D+00
MO Center= 1.5D+00, -2.8D-13, 4.0D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.008657 2 Br px 60 0.068087 2 Br px
63 0.035814 2 Br px 101 -0.025344 2 Br fxzz
Vector 9 Occ=1.000000D+00 E=-6.564823D+00
MO Center= 1.5D+00, -5.6D-12, -3.4D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939548 2 Br pz 58 -0.352874 2 Br py
62 0.054929 2 Br pz 65 0.035812 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.228573D+00
MO Center= -1.1D+00, -3.4D-11, -3.7D-11, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932472 1 Cd s 2 -0.736164 1 Cd s
4 0.421407 1 Cd s 1 0.205449 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.781717D+00
MO Center= 1.5D+00, -3.8D-11, -2.6D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.840287 2 Br dyz 75 0.789383 2 Br dyy
72 -0.617553 2 Br dxx 77 -0.171477 2 Br dzz
7 -0.094112 1 Cd px 82 0.071557 2 Br dyz
81 0.065313 2 Br dyy 78 -0.055160 2 Br dxx
Vector 12 Occ=1.000000D+00 E=-2.780218D+00
MO Center= 1.5D+00, -1.3D-10, -4.1D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.566524 2 Br dxy 74 0.588353 2 Br dxz
79 0.134187 2 Br dxy 80 0.050398 2 Br dxz
8 -0.036421 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.777908D+00
MO Center= -1.1D+00, 1.5D-10, 3.9D-11, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823224 1 Cd py 9 0.309185 1 Cd pz
11 0.147308 1 Cd py 73 0.069601 2 Br dxy
12 0.055326 1 Cd pz 74 0.026141 2 Br dxz
Vector 14 Occ=1.000000D+00 E=-2.777614D+00
MO Center= -1.0D+00, -2.7D-11, 5.5D-12, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.873776 1 Cd px 10 0.155727 1 Cd px
76 0.132368 2 Br dyz 75 0.087384 2 Br dyy
77 -0.063978 2 Br dzz
Vector 15 Occ=1.000000D+00 E=-2.776958D+00
MO Center= -1.1D+00, -6.2D-12, -2.3D-11, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.824043 1 Cd pz 8 -0.309493 1 Cd py
12 0.147399 1 Cd pz 11 -0.055360 1 Cd py
Vector 16 Occ=1.000000D+00 E=-2.776586D+00
MO Center= 1.5D+00, -2.9D-12, -3.6D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.260982 2 Br dyz 75 -0.551374 2 Br dyy
77 0.551374 2 Br dzz 82 0.107790 2 Br dyz
81 -0.047132 2 Br dyy 83 0.047132 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.768904D+00
MO Center= 1.5D+00, 4.5D-12, -1.5D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567788 2 Br dxz 73 -0.588827 2 Br dxy
80 0.134361 2 Br dxz 79 -0.050463 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.768561D+00
MO Center= 1.5D+00, 6.4D-12, 1.5D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.773109 2 Br dzz 72 0.743548 2 Br dxx
76 0.701934 2 Br dyz 83 -0.067225 2 Br dzz
78 0.062911 2 Br dxx 82 0.059928 2 Br dyz
7 -0.052125 1 Cd px 75 0.029546 2 Br dyy
Vector 19 Occ=1.000000D+00 E=-9.452914D-01
MO Center= 1.4D+00, -1.5D-10, -1.2D-10, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.636884 2 Br s 52 0.374068 2 Br s
51 0.288579 2 Br s 5 0.120066 1 Cd s
19 0.049803 1 Cd dxx 87 -0.043681 2 Br dyy
53 0.040171 2 Br s 60 -0.039735 2 Br px
49 -0.039103 2 Br s 3 -0.037691 1 Cd s
Vector 20 Occ=1.000000D+00 E=-6.983392D-01
MO Center= -8.7D-01, -2.4D-10, -2.6D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.620569 1 Cd dxx 25 0.344992 1 Cd dxx
22 -0.334661 1 Cd dyy 24 -0.289845 1 Cd dzz
28 -0.201438 1 Cd dyy 30 -0.175934 1 Cd dzz
5 0.126284 1 Cd s 52 -0.115797 2 Br s
31 0.114990 1 Cd dxx 60 -0.114849 2 Br px
Vector 21 Occ=1.000000D+00 E=-6.937345D-01
MO Center= -1.1D+00, -8.3D-11, -1.6D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.046217 1 Cd dxy 26 0.596699 1 Cd dxy
21 0.392937 1 Cd dxz 32 0.248271 1 Cd dxy
27 0.224107 1 Cd dxz 33 0.093245 1 Cd dxz
61 0.026723 2 Br py
Vector 22 Occ=1.000000D+00 E=-6.928324D-01
MO Center= -1.1D+00, 5.7D-11, -7.6D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.046361 1 Cd dxz 27 0.596553 1 Cd dxz
20 -0.392991 1 Cd dxy 33 0.247216 1 Cd dxz
26 -0.224052 1 Cd dxy 32 -0.092849 1 Cd dxy
62 0.028680 2 Br pz
Vector 23 Occ=1.000000D+00 E=-6.906939D-01
MO Center= -1.1D+00, 4.2D-11, 1.1D-10, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.848635 1 Cd dyz 29 0.483403 1 Cd dyz
22 -0.371233 1 Cd dyy 24 0.371240 1 Cd dzz
28 -0.211463 1 Cd dyy 30 0.211467 1 Cd dzz
35 0.200029 1 Cd dyz 34 -0.087502 1 Cd dyy
36 0.087504 1 Cd dzz
Vector 24 Occ=1.000000D+00 E=-6.906735D-01
MO Center= -1.1D+00, 9.8D-11, 8.4D-11, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.741434 1 Cd dyz 24 -0.439934 1 Cd dzz
29 0.422336 1 Cd dyz 22 0.407513 1 Cd dyy
30 -0.251130 1 Cd dzz 28 0.231593 1 Cd dyy
35 0.174770 1 Cd dyz 36 -0.105231 1 Cd dzz
34 0.094528 1 Cd dyy 19 0.032539 1 Cd dxx
Vector 25 Occ=1.000000D+00 E=-5.468204D-01
MO Center= 8.8D-01, 8.9D-10, 1.0D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.494513 1 Cd s 60 -0.359881 2 Br px
63 -0.306802 2 Br px 3 -0.218532 1 Cd s
4 -0.175720 1 Cd s 19 -0.168088 1 Cd dxx
66 -0.136732 2 Br px 2 0.133769 1 Cd s
52 -0.127276 2 Br s 24 0.100177 1 Cd dzz
Vector 26 Occ=1.000000D+00 E=-5.079739D-01
MO Center= 1.4D+00, -6.0D-11, -1.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.384157 2 Br pz 65 0.349455 2 Br pz
68 0.205466 2 Br pz 61 -0.144281 2 Br py
21 -0.133322 1 Cd dxz 64 -0.131248 2 Br py
59 -0.107765 2 Br pz 108 0.098186 2 Br fxxz
67 -0.077169 2 Br py 27 -0.071313 1 Cd dxz
Vector 27 Occ=0.000000D+00 E=-4.992740D-01
MO Center= 1.4D+00, 3.1D-10, 7.7D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.396050 2 Br py 64 0.352212 2 Br py
67 0.209395 2 Br py 62 0.148748 2 Br pz
65 0.132283 2 Br pz 20 -0.130808 1 Cd dxy
58 -0.103668 2 Br py 107 0.099794 2 Br fxxy
68 0.078644 2 Br pz 26 -0.070447 1 Cd dxy
Vector 28 Occ=0.000000D+00 E=-3.836381D-01
MO Center= -8.7D-01, -4.2D-10, -3.9D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.990279 1 Cd s 3 -0.429475 1 Cd s
6 0.346704 1 Cd s 4 -0.320064 1 Cd s
2 0.255259 1 Cd s 60 0.212837 2 Br px
63 0.190109 2 Br px 66 0.122794 2 Br px
13 -0.101101 1 Cd px 52 -0.086959 2 Br s
Vector 29 Occ=0.000000D+00 E=-2.260670D-01
MO Center= -8.8D-01, -6.1D-09, -2.7D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.527483 1 Cd py 17 0.472255 1 Cd py
8 -0.248660 1 Cd py 15 0.198111 1 Cd pz
18 0.177368 1 Cd pz 91 -0.160799 2 Br dxy
9 -0.093391 1 Cd pz 64 -0.091750 2 Br py
85 -0.084711 2 Br dxy 61 -0.082861 2 Br py
Vector 30 Occ=0.000000D+00 E=-2.245698D-01
MO Center= -8.8D-01, 5.2D-10, -2.9D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.521857 1 Cd pz 18 0.473510 1 Cd pz
9 -0.248102 1 Cd pz 14 -0.195998 1 Cd py
17 -0.177840 1 Cd py 92 -0.163660 2 Br dxz
8 0.093181 1 Cd py 65 -0.090812 2 Br pz
86 -0.089912 2 Br dxz 62 -0.074875 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.735744D-01
MO Center= -2.7D-01, 5.3D-11, 2.2D-11, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.705236 2 Br s 16 0.645962 1 Cd px
13 0.530585 1 Cd px 50 -0.266145 2 Br s
51 -0.253646 2 Br s 5 -0.220328 1 Cd s
7 -0.215859 1 Cd px 52 -0.216390 2 Br s
6 0.204242 1 Cd s 66 0.164346 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.228194D-01
MO Center= 4.8D-01, 9.5D-09, 8.9D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.867650 2 Br s 5 -1.525585 1 Cd s
90 -0.664315 2 Br dxx 16 -0.642774 1 Cd px
52 0.522656 2 Br s 84 -0.494004 2 Br dxx
69 -0.483281 2 Br px 6 -0.460751 1 Cd s
51 -0.443504 2 Br s 93 -0.411457 2 Br dyy
Vector 33 Occ=0.000000D+00 E=-8.617483D-02
MO Center= 2.0D+00, 1.6D-09, -4.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.162554 2 Br pz 70 -0.436632 2 Br py
62 -0.389718 2 Br pz 68 -0.305368 2 Br pz
92 0.235249 2 Br dxz 18 -0.208750 1 Cd pz
61 0.146370 2 Br py 15 -0.143970 1 Cd pz
86 0.138361 2 Br dxz 59 -0.126715 2 Br pz
Vector 34 Occ=0.000000D+00 E=-8.459152D-02
MO Center= 2.6D+00, 8.2D-09, 4.8D-09, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.349884 2 Br px 5 0.517053 1 Cd s
60 -0.430285 2 Br px 66 -0.377954 2 Br px
6 0.296102 1 Cd s 16 -0.281204 1 Cd px
53 -0.250973 2 Br s 90 0.221028 2 Br dxx
57 -0.136884 2 Br px 84 0.121671 2 Br dxx
Vector 35 Occ=0.000000D+00 E=-8.231265D-02
MO Center= 1.9D+00, -1.2D-08, -3.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.169414 2 Br py 61 -0.452537 2 Br py
71 0.439208 2 Br pz 67 -0.343727 2 Br py
91 0.241479 2 Br dxy 17 -0.196146 1 Cd py
62 -0.169964 2 Br pz 58 -0.161287 2 Br py
14 -0.149645 1 Cd py 114 0.144974 2 Br fyzz
Vector 36 Occ=0.000000D+00 E=-5.212852D-02
MO Center= 1.4D+00, -9.1D-10, -2.0D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.121311 2 Br dyz 93 -0.490302 2 Br dyy
95 0.490301 2 Br dzz 82 0.174372 2 Br dyz
76 -0.152233 2 Br dyz 88 0.138926 2 Br dyz
110 -0.125329 2 Br fxyz 35 0.119171 1 Cd dyz
81 -0.076246 2 Br dyy 83 0.076245 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-4.795211D-02
MO Center= 1.4D+00, -3.7D-09, -1.7D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.981310 2 Br dyz 95 -0.622449 2 Br dzz
93 0.499671 2 Br dyy 5 -0.316371 1 Cd s
82 0.151491 2 Br dyz 53 0.150354 2 Br s
76 -0.131833 2 Br dyz 88 0.116763 2 Br dyz
34 0.111804 1 Cd dyy 89 -0.110609 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-2.473753D-02
MO Center= 3.4D-01, 5.3D-10, 2.7D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.423122 2 Br dxz 18 0.832701 1 Cd pz
91 -0.534496 2 Br dxy 71 -0.464936 2 Br pz
68 -0.360132 2 Br pz 17 -0.312745 1 Cd py
21 0.235545 1 Cd dxz 80 0.205869 2 Br dxz
113 0.199834 2 Br fyyz 115 0.199591 2 Br fzzz
Vector 39 Occ=0.000000D+00 E=-2.293147D-02
MO Center= 3.0D-01, 6.3D-09, 3.4D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.424982 2 Br dxy 17 0.849151 1 Cd py
92 0.535194 2 Br dxz 70 -0.471523 2 Br py
67 -0.366677 2 Br py 18 0.318924 1 Cd pz
20 0.237760 1 Cd dxy 79 0.204749 2 Br dxy
112 0.202135 2 Br fyyy 114 0.200475 2 Br fyzz
Vector 40 Occ=0.000000D+00 E=-4.289403D-03
MO Center= -7.2D-01, -6.3D-09, -6.8D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.045448 1 Cd s 6 -3.440771 1 Cd s
53 1.158705 2 Br s 52 -1.020541 2 Br s
66 -0.900986 2 Br px 36 -0.816697 1 Cd dzz
34 -0.808982 1 Cd dyy 31 -0.804244 1 Cd dxx
69 -0.643584 2 Br px 25 -0.560228 1 Cd dxx
Vector 41 Occ=0.000000D+00 E= 2.713237D-02
MO Center= 4.0D-02, 1.7D-09, 1.6D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.912733 1 Cd s 53 -3.497123 2 Br s
16 3.150649 1 Cd px 69 2.254829 2 Br px
52 1.642436 2 Br s 66 1.401085 2 Br px
90 -1.407988 2 Br dxx 84 -0.456726 2 Br dxx
87 -0.429424 2 Br dyy 89 -0.422601 2 Br dzz
Vector 42 Occ=0.000000D+00 E= 5.463780D-02
MO Center= -6.1D-01, -2.7D-09, 7.4D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.301082 1 Cd pz 18 -1.184749 1 Cd pz
68 1.019799 2 Br pz 62 0.820796 2 Br pz
113 -0.571016 2 Br fyyz 115 -0.571723 2 Br fzzz
59 0.516256 2 Br pz 14 -0.488842 1 Cd py
108 -0.482377 2 Br fxxz 17 0.445132 1 Cd py
Vector 43 Occ=0.000000D+00 E= 5.467651D-02
MO Center= -5.9D-01, 1.5D-08, 5.8D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.305610 1 Cd py 17 -1.183318 1 Cd py
67 0.969756 2 Br py 61 0.774357 2 Br py
112 -0.543303 2 Br fyyy 114 -0.543726 2 Br fyzz
15 0.490542 1 Cd pz 58 0.489828 2 Br py
107 -0.456451 2 Br fxxy 91 0.451754 2 Br dxy
Vector 44 Occ=0.000000D+00 E= 7.727932D-02
MO Center= 1.0D+00, -5.2D-09, -8.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.461220 2 Br s 6 -4.344824 1 Cd s
93 -2.470983 2 Br dyy 95 -2.447299 2 Br dzz
69 -2.399384 2 Br px 52 2.124177 2 Br s
90 -1.811299 2 Br dxx 5 1.332727 1 Cd s
89 -1.255773 2 Br dzz 87 -1.238822 2 Br dyy
Vector 45 Occ=0.000000D+00 E= 1.189028D-01
MO Center= 2.0D+00, 3.7D-09, -1.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.285161 2 Br s 66 -3.274788 2 Br px
52 2.593717 2 Br s 60 -2.196992 2 Br px
106 1.709973 2 Br fxxx 109 1.599044 2 Br fxyy
111 1.602188 2 Br fxzz 90 -1.580975 2 Br dxx
16 -1.498753 1 Cd px 6 -1.487744 1 Cd s
Vector 46 Occ=0.000000D+00 E= 1.266225D-01
MO Center= 1.5D+00, -5.2D-09, 1.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.442308 2 Br pz 62 2.409262 2 Br pz
108 -1.786431 2 Br fxxz 113 -1.716533 2 Br fyyz
115 -1.716403 2 Br fzzz 71 -1.531389 2 Br pz
59 1.494583 2 Br pz 67 -1.292870 2 Br py
65 -1.210982 2 Br pz 98 -0.971475 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 1.288379D-01
MO Center= 1.5D+00, -3.0D-09, -1.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.445983 2 Br py 61 2.391439 2 Br py
107 -1.778903 2 Br fxxy 112 -1.717894 2 Br fyyy
114 -1.711382 2 Br fyzz 70 -1.526551 2 Br py
58 1.487026 2 Br py 68 1.294250 2 Br pz
64 -1.211068 2 Br py 97 -0.967767 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 2.123780D-01
MO Center= 4.9D-01, -2.8D-09, -3.0D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 4.685129 2 Br px 90 -2.503670 2 Br dxx
13 2.168813 1 Cd px 6 1.944078 1 Cd s
53 -1.603778 2 Br s 60 1.599280 2 Br px
109 -1.585957 2 Br fxyy 106 -1.571566 2 Br fxxx
111 -1.564396 2 Br fxzz 5 -1.360205 1 Cd s
Vector 49 Occ=0.000000D+00 E= 2.378227D-01
MO Center= -7.4D-01, 3.6D-10, 5.4D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.424220 1 Cd dyz 34 -0.622366 1 Cd dyy
36 0.622359 1 Cd dzz 110 -0.525898 2 Br fxyz
29 -0.484727 1 Cd dyz 23 -0.374541 1 Cd dyz
88 -0.331197 2 Br dyz 109 0.229820 2 Br fxyy
111 -0.229803 2 Br fxzz 28 0.211816 1 Cd dyy
Vector 50 Occ=0.000000D+00 E= 2.383458D-01
MO Center= -7.5D-01, 5.4D-10, 3.5D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.247373 1 Cd dyz 36 -0.723784 1 Cd dzz
34 0.703461 1 Cd dyy 110 -0.457215 2 Br fxyz
29 -0.424248 1 Cd dyz 23 -0.327712 1 Cd dyz
111 0.289023 2 Br fxzz 88 -0.277742 2 Br dyz
28 -0.249152 1 Cd dyy 30 0.236273 1 Cd dzz
Vector 51 Occ=0.000000D+00 E= 3.409579D-01
MO Center= 4.5D-01, 2.8D-10, -1.3D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.997741 2 Br dxz 33 1.525745 1 Cd dxz
86 -1.207434 2 Br dxz 108 0.962749 2 Br fxxz
91 -0.750310 2 Br dxy 18 0.636646 1 Cd pz
68 -0.591310 2 Br pz 32 -0.573038 1 Cd dxy
85 0.453487 2 Br dxy 27 -0.423534 1 Cd dxz
Vector 52 Occ=0.000000D+00 E= 3.422204D-01
MO Center= 3.1D-01, -3.2D-09, -1.2D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.916889 2 Br dxy 32 1.611379 1 Cd dxy
85 -1.082379 2 Br dxy 107 0.983507 2 Br fxxy
92 0.719944 2 Br dxz 67 -0.650365 2 Br py
17 0.628579 1 Cd py 33 0.605201 1 Cd dxz
26 -0.450296 1 Cd dxy 61 -0.442049 2 Br py
Vector 53 Occ=0.000000D+00 E= 3.527883D-01
MO Center= 1.4D+00, 5.6D-10, 4.6D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.624755 2 Br dyz 94 -1.453535 2 Br dyz
87 -0.710434 2 Br dyy 89 0.710439 2 Br dzz
93 0.635569 2 Br dyy 95 -0.635569 2 Br dzz
110 -0.355702 2 Br fxyz 35 0.349410 1 Cd dyz
76 -0.255406 2 Br dyz 109 0.155534 2 Br fxyy
Vector 54 Occ=0.000000D+00 E= 3.578297D-01
MO Center= 1.4D+00, 6.9D-10, 2.3D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.404315 2 Br dyz 94 -1.251717 2 Br dyz
53 -1.025599 2 Br s 95 0.982017 2 Br dzz
89 -0.824572 2 Br dzz 6 0.813465 1 Cd s
87 0.781250 2 Br dyy 93 -0.449310 2 Br dyy
16 0.390422 1 Cd px 69 0.353193 2 Br px
Vector 55 Occ=0.000000D+00 E= 3.649228D-01
MO Center= 6.3D-01, -7.7D-11, -1.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.742409 2 Br dxz 33 1.180281 1 Cd dxz
92 -1.143030 2 Br dxz 85 -0.654412 2 Br dxy
68 -0.551446 2 Br pz 32 -0.443289 1 Cd dxy
91 0.429298 2 Br dxy 27 -0.381300 1 Cd dxz
21 -0.287074 1 Cd dxz 74 -0.286248 2 Br dxz
Vector 56 Occ=0.000000D+00 E= 3.679045D-01
MO Center= 7.6D-01, -2.3D-09, -1.2D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.822493 2 Br dxy 91 -1.263489 2 Br dxy
32 1.075680 1 Cd dxy 86 0.684490 2 Br dxz
67 -0.510749 2 Br py 92 -0.474540 2 Br dxz
33 0.404003 1 Cd dxz 26 -0.351507 1 Cd dxy
73 -0.296778 2 Br dxy 20 -0.259320 1 Cd dxy
Vector 57 Occ=0.000000D+00 E= 3.759814D-01
MO Center= 9.5D-01, -2.7D-10, 2.5D-11, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -5.002305 2 Br s 6 4.786761 1 Cd s
16 2.359223 1 Cd px 90 -2.137455 2 Br dxx
69 1.951372 2 Br px 66 1.779080 2 Br px
52 1.726497 2 Br s 31 1.046221 1 Cd dxx
93 1.010315 2 Br dyy 60 -0.924996 2 Br px
Vector 58 Occ=0.000000D+00 E= 5.159853D-01
MO Center= 4.1D-02, -1.7D-09, -1.5D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.907242 2 Br s 5 -5.460780 1 Cd s
84 -3.544364 2 Br dxx 51 -2.986700 2 Br s
31 2.835878 1 Cd dxx 60 2.452207 2 Br px
93 -2.378066 2 Br dyy 95 -2.352156 2 Br dzz
66 2.323725 2 Br px 89 -1.989677 2 Br dzz
Vector 59 Occ=0.000000D+00 E= 5.237422D-01
MO Center= 1.5D+00, 6.6D-11, 9.1D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.265709 2 Br fyzz 113 1.199081 2 Br fyyz
112 -0.747718 2 Br fyyy 115 -0.419707 2 Br fzzz
104 -0.242477 2 Br fyzz 103 -0.134369 2 Br fyyz
102 0.082541 2 Br fyyy 105 0.040227 2 Br fzzz
Vector 60 Occ=0.000000D+00 E= 5.246551D-01
MO Center= 1.5D+00, 6.8D-11, 1.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.236835 2 Br fyyz 114 -1.274100 2 Br fyzz
115 -0.775814 2 Br fzzz 112 0.344270 2 Br fyyy
103 -0.252953 2 Br fyyz 104 0.106605 2 Br fyzz
61 0.076355 2 Br py 67 0.072036 2 Br py
105 0.072121 2 Br fzzz 102 -0.068022 2 Br fyyy
Vector 61 Occ=0.000000D+00 E= 5.337492D-01
MO Center= 1.3D+00, -9.9D-11, -2.8D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.116563 2 Br fxyz 109 -1.362710 2 Br fxyy
111 1.362707 2 Br fxzz 35 0.532383 1 Cd dyz
100 -0.316495 2 Br fxyz 34 -0.232782 1 Cd dyy
36 0.232784 1 Cd dzz 94 -0.174400 2 Br dyz
29 -0.138034 1 Cd dyz 99 0.138386 2 Br fxyy
Vector 62 Occ=0.000000D+00 E= 5.362847D-01
MO Center= 1.3D+00, -4.3D-11, -1.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.726156 2 Br fxyz 111 -1.670227 2 Br fxzz
109 1.447181 2 Br fxyy 52 0.484213 2 Br s
35 0.462935 1 Cd dyz 34 0.319610 1 Cd dyy
100 -0.280500 2 Br fxyz 5 -0.266879 1 Cd s
36 -0.209765 1 Cd dzz 93 -0.202788 2 Br dyy
Vector 63 Occ=0.000000D+00 E= 6.681747D-01
MO Center= 1.0D+00, -2.8D-08, 7.4D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.355747 2 Br fxxz 62 -3.779205 2 Br pz
59 -1.974176 2 Br pz 107 -1.635892 2 Br fxxy
33 -1.623263 1 Cd dxz 61 1.419357 2 Br py
92 -1.275375 2 Br dxz 115 1.220004 2 Br fzzz
113 1.212826 2 Br fyyz 68 -1.136892 2 Br pz
Vector 64 Occ=0.000000D+00 E= 6.706316D-01
MO Center= 1.0D+00, 2.0D-07, 7.7D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.437184 2 Br fxxy 61 -3.971510 2 Br py
58 -2.073484 2 Br py 108 1.666480 2 Br fxxz
32 -1.600955 1 Cd dxy 62 -1.491588 2 Br pz
114 1.336482 2 Br fyzz 112 1.314810 2 Br fyyy
91 -1.266962 2 Br dxy 67 -1.230934 2 Br py
Vector 65 Occ=0.000000D+00 E= 6.837594D-01
MO Center= 1.9D+00, -2.1D-07, -1.9D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.331237 2 Br s 5 -5.967052 1 Cd s
53 5.692451 2 Br s 51 -5.481856 2 Br s
90 -4.500606 2 Br dxx 87 -4.236059 2 Br dyy
89 -4.251664 2 Br dzz 84 -4.154391 2 Br dxx
93 -3.785881 2 Br dyy 95 -3.775148 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 7.107341D-01
MO Center= 1.4D+00, -1.1D-08, 2.9D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 8.648594 2 Br pz 113 -4.866732 2 Br fyyz
115 -4.855873 2 Br fzzz 59 4.536314 2 Br pz
68 4.260005 2 Br pz 108 -3.431654 2 Br fxxz
61 -3.248441 2 Br py 98 -2.549845 2 Br fxxz
103 -2.477887 2 Br fyyz 105 -2.480276 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 7.154367D-01
MO Center= 1.4D+00, 5.5D-08, 2.1D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 8.614912 2 Br py 112 -4.852050 2 Br fyyy
114 -4.823286 2 Br fyzz 58 4.520791 2 Br py
67 4.237736 2 Br py 107 -3.347800 2 Br fxxy
62 3.235788 2 Br pz 97 -2.551419 2 Br fxxy
102 -2.472675 2 Br fyyy 104 -2.476251 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 7.419993D-01
MO Center= 1.2D+00, -2.1D-09, -2.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.626273 2 Br px 109 -5.910802 2 Br fxyy
111 -5.867720 2 Br fxzz 66 5.537225 2 Br px
106 -4.641353 2 Br fxxx 57 4.528616 2 Br px
101 -2.540886 2 Br fxzz 96 -2.521390 2 Br fxxx
99 -2.531935 2 Br fxyy 63 -2.439507 2 Br px
Vector 69 Occ=0.000000D+00 E= 8.256840D-01
MO Center= -7.1D-01, 3.6D-11, 1.8D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.808295 1 Cd s 5 -4.623013 1 Cd s
53 3.104449 2 Br s 6 -2.502861 1 Cd s
34 2.306417 1 Cd dyy 36 2.305838 1 Cd dzz
31 2.053835 1 Cd dxx 60 1.471690 2 Br px
106 -1.161178 2 Br fxxx 2 -1.089466 1 Cd s
Vector 70 Occ=0.000000D+00 E= 8.736264D-01
MO Center= 5.4D-01, 7.0D-09, 7.0D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.781573 1 Cd s 31 -5.596861 1 Cd dxx
66 -4.568454 2 Br px 13 -4.088431 1 Cd px
90 3.030883 2 Br dxx 4 -2.989635 1 Cd s
6 -2.814878 1 Cd s 53 2.720978 2 Br s
34 -2.495685 1 Cd dyy 36 -2.499169 1 Cd dzz
Vector 71 Occ=0.000000D+00 E= 1.317540D+00
MO Center= 2.6D-01, -5.4D-09, -5.2D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 53.853577 1 Cd s 52 -42.421287 2 Br s
34 -14.602535 1 Cd dyy 36 -14.602176 1 Cd dzz
31 -14.119309 1 Cd dxx 51 12.504838 2 Br s
84 12.467265 2 Br dxx 87 11.944543 2 Br dyy
89 11.941443 2 Br dzz 28 -7.317594 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.583058D+00
MO Center= -1.0D+00, 3.5D-08, 1.4D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.383792 1 Cd py 14 -1.599879 1 Cd py
61 -1.326524 2 Br py 8 -1.156847 1 Cd py
12 0.895295 1 Cd pz 58 -0.768919 2 Br py
15 -0.600877 1 Cd pz 17 0.576629 1 Cd py
62 -0.498213 2 Br pz 97 0.490111 2 Br fxxy
Vector 73 Occ=0.000000D+00 E= 1.584423D+00
MO Center= -1.0D+00, -5.7D-09, 1.6D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.380788 1 Cd pz 15 -1.596315 1 Cd pz
62 -1.358029 2 Br pz 9 -1.155824 1 Cd pz
11 -0.894167 1 Cd py 59 -0.786488 2 Br pz
14 0.599538 1 Cd py 18 0.574683 1 Cd pz
61 0.510041 2 Br py 98 0.512509 2 Br fxxz
Vector 74 Occ=0.000000D+00 E= 1.599402D+00
MO Center= 2.6D-01, -3.5D-09, -4.6D-09, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 50.174823 2 Br s 5 47.636912 1 Cd s
51 -15.140247 2 Br s 87 -14.615194 2 Br dyy
89 -14.629979 2 Br dzz 31 -14.024011 1 Cd dxx
84 -13.717898 2 Br dxx 34 -12.806215 1 Cd dyy
36 -12.806386 1 Cd dzz 53 9.155404 2 Br s
Vector 75 Occ=0.000000D+00 E= 1.643023D+00
MO Center= 1.4D+00, -1.2D-09, -1.8D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.041736 2 Br dyz 88 -2.023043 2 Br dyz
81 -0.892725 2 Br dyy 83 0.892730 2 Br dzz
87 0.884567 2 Br dyy 89 -0.884542 2 Br dzz
94 0.828298 2 Br dyz 76 -0.593652 2 Br dyz
100 -0.539005 2 Br fxyz 93 -0.362158 2 Br dyy
Vector 76 Occ=0.000000D+00 E= 1.645502D+00
MO Center= 1.3D+00, -4.3D-09, 1.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.542465 2 Br dxz 80 2.499000 2 Br dxz
92 1.029221 2 Br dxz 85 0.954880 2 Br dxy
79 -0.938555 2 Br dxy 74 -0.721308 2 Br dxz
98 -0.646025 2 Br fxxz 108 0.445748 2 Br fxxz
91 -0.386547 2 Br dxy 33 -0.322135 1 Cd dxz
Vector 77 Occ=0.000000D+00 E= 1.646374D+00
MO Center= 1.3D+00, -9.8D-09, -2.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.547697 2 Br dxy 79 2.503058 2 Br dxy
91 1.035626 2 Br dxy 86 -0.956845 2 Br dxz
80 0.940079 2 Br dxz 73 -0.722393 2 Br dxy
97 -0.620998 2 Br fxxy 107 0.434222 2 Br fxxy
92 0.388952 2 Br dxz 32 -0.318843 1 Cd dxy
Vector 78 Occ=0.000000D+00 E= 1.646482D+00
MO Center= 1.4D+00, 3.7D-08, 1.1D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.785905 2 Br dyz 88 -1.769232 2 Br dyz
5 1.056368 1 Cd s 87 -1.060808 2 Br dyy
83 -1.052758 2 Br dzz 81 0.989494 2 Br dyy
89 0.962378 2 Br dzz 94 0.724388 2 Br dyz
76 -0.519186 2 Br dyz 95 -0.464442 2 Br dzz
Vector 79 Occ=0.000000D+00 E= 1.699023D+00
MO Center= 1.5D+00, 3.4D-10, -1.5D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.211119 2 Br fxyz 110 -2.882586 2 Br fxyz
99 -1.841354 2 Br fxyy 101 1.841351 2 Br fxzz
109 1.260439 2 Br fxyy 111 -1.260438 2 Br fxzz
88 -0.264975 2 Br dyz 82 0.262779 2 Br dyz
41 0.128511 1 Cd fxyz 94 0.121570 2 Br dyz
Vector 80 Occ=0.000000D+00 E= 1.702303D+00
MO Center= 1.5D+00, -8.8D-10, 6.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.040515 2 Br fyzz 114 -2.060609 2 Br fyzz
103 1.626142 2 Br fyyz 113 -1.058923 2 Br fyyz
102 -1.010662 2 Br fyyy 112 0.666942 2 Br fyyy
105 -0.549640 2 Br fzzz 115 0.405974 2 Br fzzz
98 0.081375 2 Br fxxz 62 -0.055460 2 Br pz
Vector 81 Occ=0.000000D+00 E= 1.702599D+00
MO Center= 1.5D+00, 1.1D-08, 2.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.681088 2 Br fxyz 110 -2.516697 2 Br fxyz
101 -2.207350 2 Br fxzz 99 2.001921 2 Br fxyy
111 1.466700 2 Br fxzz 109 -1.411107 2 Br fxyy
5 1.286145 1 Cd s 34 -0.406412 1 Cd dyy
31 -0.357893 1 Cd dxx 52 0.341016 2 Br s
Vector 82 Occ=0.000000D+00 E= 1.703071D+00
MO Center= 1.5D+00, -9.4D-09, -3.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.021217 2 Br fyyz 113 -2.004084 2 Br fyyz
104 -1.657204 2 Br fyzz 114 1.195866 2 Br fyzz
105 -1.021497 2 Br fzzz 115 0.717832 2 Br fzzz
102 0.514031 2 Br fyyy 112 -0.266003 2 Br fyyy
97 0.250232 2 Br fxxy 107 -0.134009 2 Br fxxy
Vector 83 Occ=0.000000D+00 E= 1.710757D+00
MO Center= 8.3D-01, -7.9D-09, -3.6D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 37.151116 1 Cd s 34 -10.163476 1 Cd dyy
36 -10.165652 1 Cd dzz 31 -9.273775 1 Cd dxx
60 8.181623 2 Br px 25 -5.511816 1 Cd dxx
28 -4.788829 1 Cd dyy 30 -4.795187 1 Cd dzz
57 4.650964 2 Br px 6 -3.282053 1 Cd s
Vector 84 Occ=0.000000D+00 E= 1.762995D+00
MO Center= 1.5D+00, 7.4D-09, -1.9D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 3.109354 2 Br fxxz 108 -3.004898 2 Br fxxz
97 -1.167827 2 Br fxxy 103 -1.169484 2 Br fyyz
105 -1.125978 2 Br fzzz 107 1.128589 2 Br fxxy
62 1.084090 2 Br pz 92 0.704226 2 Br dxz
86 -0.640890 2 Br dxz 59 0.628827 2 Br pz
Vector 85 Occ=0.000000D+00 E= 1.767443D+00
MO Center= 1.5D+00, -4.1D-08, -1.5D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.062364 2 Br fxxy 107 -3.051575 2 Br fxxy
61 1.248612 2 Br py 102 -1.212390 2 Br fyyy
98 1.150173 2 Br fxxz 108 -1.146126 2 Br fxxz
104 -1.069098 2 Br fyzz 58 0.726969 2 Br py
91 0.693997 2 Br dxy 103 -0.641970 2 Br fyyz
Vector 86 Occ=0.000000D+00 E= 1.855260D+00
MO Center= 6.0D-01, 1.9D-08, 1.9D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.742656 1 Cd s 34 -10.233168 1 Cd dyy
36 -10.232964 1 Cd dzz 31 -9.205471 1 Cd dxx
28 -5.211262 1 Cd dyy 30 -5.206967 1 Cd dzz
25 -4.906285 1 Cd dxx 4 -4.441359 1 Cd s
52 -3.419808 2 Br s 66 3.259479 2 Br px
Vector 87 Occ=0.000000D+00 E= 1.961354D+00
MO Center= 3.9D-01, -1.2D-08, -1.2D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 51.950218 1 Cd s 31 -13.928693 1 Cd dxx
34 -13.913581 1 Cd dyy 36 -13.914934 1 Cd dzz
52 13.470668 2 Br s 60 -13.016206 2 Br px
57 -7.493320 2 Br px 28 -7.205139 1 Cd dyy
30 -7.204604 1 Cd dzz 25 -6.744296 1 Cd dxx
Vector 88 Occ=0.000000D+00 E= 2.014001D+00
MO Center= 1.4D+00, 8.6D-09, -2.3D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.664442 2 Br pz 59 13.574779 2 Br pz
61 -8.885852 2 Br py 65 -7.972810 2 Br pz
113 -7.672039 2 Br fyyz 115 -7.666240 2 Br fzzz
108 -7.440886 2 Br fxxz 98 -6.853238 2 Br fxxz
103 -6.557520 2 Br fyyz 105 -6.569058 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.016429D+00
MO Center= 1.4D+00, -5.0D-08, -1.9D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.571224 2 Br py 58 13.522716 2 Br py
62 8.850853 2 Br pz 64 -7.945989 2 Br py
112 -7.651334 2 Br fyyy 114 -7.635897 2 Br fyzz
107 -7.394200 2 Br fxxy 97 -6.853917 2 Br fxxy
102 -6.519222 2 Br fyyy 104 -6.547279 2 Br fyzz
Vector 90 Occ=0.000000D+00 E= 2.090585D+00
MO Center= -1.1D+00, 3.3D-10, 5.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.205017 1 Cd dyz 23 -1.490359 1 Cd dyz
35 -1.085009 1 Cd dyz 28 -0.955800 1 Cd dyy
30 0.955840 1 Cd dzz 22 0.646039 1 Cd dyy
24 -0.646028 1 Cd dzz 34 0.470357 1 Cd dyy
36 -0.470290 1 Cd dzz 110 -0.434148 2 Br fxyz
Vector 91 Occ=0.000000D+00 E= 2.090622D+00
MO Center= -1.1D+00, 5.3D-10, 3.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.911571 1 Cd dyz 23 -1.291992 1 Cd dyz
28 1.107316 1 Cd dyy 30 -1.097624 1 Cd dzz
35 -0.940718 1 Cd dyz 22 -0.743873 1 Cd dyy
24 0.746402 1 Cd dzz 36 0.550744 1 Cd dzz
34 -0.534345 1 Cd dyy 110 -0.377813 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.182328D+00
MO Center= -9.2D-01, -7.5D-08, -2.8D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.368597 2 Br py 58 3.065404 2 Br py
26 2.816600 1 Cd dxy 62 2.016295 2 Br pz
112 -1.895783 2 Br fyyy 114 -1.894373 2 Br fyzz
20 -1.812352 1 Cd dxy 64 -1.805820 2 Br py
32 -1.692210 1 Cd dxy 107 -1.565171 2 Br fxxy
Vector 93 Occ=0.000000D+00 E= 2.183338D+00
MO Center= -9.2D-01, 1.4D-08, -3.8D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.281140 2 Br pz 59 3.015142 2 Br pz
27 2.818829 1 Cd dxz 61 -1.983449 2 Br py
113 -1.865818 2 Br fyyz 115 -1.865236 2 Br fzzz
21 -1.813686 1 Cd dxz 65 -1.775817 2 Br pz
33 -1.693340 1 Cd dxz 108 -1.537824 2 Br fxxz
Vector 94 Occ=0.000000D+00 E= 2.192269D+00
MO Center= 8.7D-01, 5.1D-08, 5.6D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 38.686511 1 Cd s 60 22.766583 2 Br px
52 20.672596 2 Br s 57 13.035738 2 Br px
31 -11.128269 1 Cd dxx 34 -10.232655 1 Cd dyy
36 -10.231106 1 Cd dzz 106 -8.529133 2 Br fxxx
63 -7.715834 2 Br px 109 -7.011455 2 Br fxyy
Vector 95 Occ=0.000000D+00 E= 2.360608D+00
MO Center= -1.1D+00, 1.7D-10, -4.6D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.083033 1 Cd fyzz 44 1.134829 1 Cd fyyz
43 -0.695846 1 Cd fyyy 46 -0.374220 1 Cd fzzz
Vector 96 Occ=0.000000D+00 E= 2.360608D+00
MO Center= -1.1D+00, -1.5D-10, -5.6D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.085292 1 Cd fyyz 45 -1.128727 1 Cd fyzz
46 -0.693586 1 Cd fzzz 43 0.380321 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.363415D+00
MO Center= -7.4D-01, -1.1D-08, -9.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.722197 1 Cd s 52 -4.582768 2 Br s
34 -3.669281 1 Cd dyy 36 -3.661014 1 Cd dzz
25 -3.243668 1 Cd dxx 60 2.493906 2 Br px
4 -2.026899 1 Cd s 66 1.933492 2 Br px
53 -1.846757 2 Br s 31 -1.649313 1 Cd dxx
Vector 98 Occ=0.000000D+00 E= 2.364490D+00
MO Center= -1.1D+00, 2.1D-10, 3.6D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.910387 1 Cd fxyz 40 -1.273295 1 Cd fxyy
42 1.273318 1 Cd fxzz 110 0.250844 2 Br fxyz
100 -0.247730 2 Br fxyz 109 -0.109700 2 Br fxyy
111 0.109790 2 Br fxzz 99 0.108436 2 Br fxyy
101 -0.108330 2 Br fxzz 29 -0.070117 1 Cd dyz
Vector 99 Occ=0.000000D+00 E= 2.364539D+00
MO Center= -1.1D+00, -5.1D-10, -8.6D-10, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.501634 1 Cd fxyz 5 2.255889 1 Cd s
42 -1.467907 1 Cd fxzz 40 1.391016 1 Cd fxyy
52 -0.846904 2 Br s 36 -0.729931 1 Cd dzz
34 -0.679259 1 Cd dyy 25 -0.621138 1 Cd dxx
60 0.487309 2 Br px 4 -0.387389 1 Cd s
Vector 100 Occ=0.000000D+00 E= 2.407528D+00
MO Center= -1.0D+00, 4.5D-08, 1.7D-08, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.257688 1 Cd fxxy 61 2.158052 2 Br py
107 -1.478804 2 Br fxxy 58 1.233046 2 Br py
39 0.847959 1 Cd fxxz 62 0.810536 2 Br pz
102 -0.736059 2 Br fyyy 104 -0.735579 2 Br fyzz
64 -0.716180 2 Br py 45 -0.565569 1 Cd fyzz
Vector 101 Occ=0.000000D+00 E= 2.408137D+00
MO Center= -1.0D+00, -7.6D-09, 2.0D-08, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.258007 1 Cd fxxz 62 2.176282 2 Br pz
108 -1.481568 2 Br fxxz 59 1.242888 2 Br pz
38 -0.848079 1 Cd fxxy 61 -0.817385 2 Br py
103 -0.741559 2 Br fyyz 105 -0.741675 2 Br fzzz
65 -0.720748 2 Br pz 46 -0.561693 1 Cd fzzz
Vector 102 Occ=0.000000D+00 E= 2.532601D+00
MO Center= -7.2D-01, 1.1D-08, 1.1D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.620076 2 Br px 5 4.332432 1 Cd s
52 -2.906294 2 Br s 57 -2.500087 2 Br px
106 2.423691 2 Br fxxx 99 1.953415 2 Br fxyy
101 1.950784 2 Br fxzz 13 1.748425 1 Cd px
40 -1.378755 1 Cd fxyy 42 -1.384999 1 Cd fxzz
Vector 103 Occ=0.000000D+00 E= 3.594859D+00
MO Center= -1.1D+00, -4.1D-09, -4.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 29.495804 1 Cd s 4 16.423319 1 Cd s
34 -7.058028 1 Cd dyy 36 -7.057850 1 Cd dzz
25 -6.782492 1 Cd dxx 3 -6.680965 1 Cd s
28 -6.576538 1 Cd dyy 30 -6.576922 1 Cd dzz
31 -6.588469 1 Cd dxx 52 5.953203 2 Br s
Vector 104 Occ=0.000000D+00 E= 4.056445D+00
MO Center= 1.2D+00, 4.2D-09, 4.6D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.943575 1 Cd s 60 -7.537651 2 Br px
51 6.385788 2 Br s 49 -6.120904 2 Br s
50 -4.591580 2 Br s 57 -3.998898 2 Br px
52 -3.255988 2 Br s 96 2.934839 2 Br fxxx
31 -2.790249 1 Cd dxx 99 2.726763 2 Br fxyy
Vector 105 Occ=0.000000D+00 E= 4.114074D+00
MO Center= 1.5D+00, 1.1D-09, -2.9D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.507827 2 Br pz 59 19.532734 2 Br pz
61 -13.703404 2 Br py 98 -13.159084 2 Br fxxz
103 -13.172061 2 Br fyyz 105 -13.168798 2 Br fzzz
108 -9.072006 2 Br fxxz 113 -9.059578 2 Br fyyz
115 -9.061690 2 Br fzzz 65 -8.461090 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.116278D+00
MO Center= 1.5D+00, -5.8D-09, -2.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.540711 2 Br py 58 19.552930 2 Br py
62 13.715750 2 Br pz 97 -13.163310 2 Br fxxy
102 -13.182223 2 Br fyyy 104 -13.176009 2 Br fyzz
107 -9.084400 2 Br fxxy 112 -9.068254 2 Br fyyy
114 -9.071839 2 Br fyzz 64 -8.474755 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.222430D+00
MO Center= 1.6D+00, -1.1D-10, -1.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.207149 2 Br px 57 22.128617 2 Br px
99 -14.724595 2 Br fxyy 101 -14.719029 2 Br fxzz
96 -14.598066 2 Br fxxx 106 -10.850416 2 Br fxxx
109 -10.494568 2 Br fxyy 111 -10.498274 2 Br fxzz
63 -9.825765 2 Br px 5 5.879027 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.184542D+00
MO Center= -1.1D+00, 3.7D-09, 1.4D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.200111 1 Cd fxxy 43 -2.189681 1 Cd fyyy
45 -2.189755 1 Cd fyzz 11 2.050745 1 Cd py
8 1.738771 1 Cd py 14 -0.824172 1 Cd py
39 -0.826307 1 Cd fxxz 44 -0.822293 1 Cd fyyz
46 -0.822431 1 Cd fzzz 61 0.774792 2 Br py
Vector 109 Occ=0.000000D+00 E= 6.185648D+00
MO Center= -1.1D+00, -6.2D-10, 1.7D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.200063 1 Cd fxxz 44 -2.189670 1 Cd fyyz
46 -2.189744 1 Cd fzzz 12 2.050895 1 Cd pz
9 1.738674 1 Cd pz 15 -0.824212 1 Cd pz
38 0.826288 1 Cd fxxy 43 0.822371 1 Cd fyyy
45 0.822509 1 Cd fyzz 62 0.774193 2 Br pz
Vector 110 Occ=0.000000D+00 E= 6.394599D+00
MO Center= -9.9D-01, 1.5D-09, 1.5D-09, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.467778 1 Cd s 34 -2.960749 1 Cd dyy
36 -2.960688 1 Cd dzz 10 -2.567642 1 Cd px
31 -2.449109 1 Cd dxx 37 2.398081 1 Cd fxxx
40 2.399368 1 Cd fxyy 42 2.399466 1 Cd fxzz
60 -2.127830 2 Br px 25 -1.906083 1 Cd dxx
Vector 111 Occ=0.000000D+00 E= 9.128684D+00
MO Center= 1.5D+00, -2.4D-09, -2.4D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.652791 2 Br s 52 41.036767 2 Br s
49 36.271594 2 Br s 51 -20.748381 2 Br s
84 -18.548652 2 Br dxx 87 -18.322414 2 Br dyy
89 -18.323655 2 Br dzz 81 -13.328102 2 Br dyy
83 -13.326850 2 Br dzz 78 -13.212444 2 Br dxx
Vector 112 Occ=0.000000D+00 E= 1.060228D+01
MO Center= -1.1D+00, -1.6D-10, -1.6D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.893525 1 Cd s 5 18.473869 1 Cd s
19 -15.622088 1 Cd dxx 22 -15.652508 1 Cd dyy
24 -15.652533 1 Cd dzz 2 -13.993076 1 Cd s
25 -6.039924 1 Cd dxx 28 -5.942090 1 Cd dyy
30 -5.942063 1 Cd dzz 34 -4.249901 1 Cd dyy
Vector 113 Occ=0.000000D+00 E= 4.984337D+01
MO Center= -1.1D+00, -1.9D-12, -1.8D-12, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.747818 1 Cd s 2 -14.060606 1 Cd s
5 12.336873 1 Cd s 19 -10.786666 1 Cd dxx
22 -10.799545 1 Cd dyy 24 -10.799543 1 Cd dzz
3 6.461446 1 Cd s 1 4.423713 1 Cd s
25 -3.702934 1 Cd dxx 28 -3.656833 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.737807D+01
MO Center= 1.5D+00, -9.7D-13, -9.7D-13, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.615161 2 Br s 72 -15.976731 2 Br dxx
75 -15.975239 2 Br dyy 77 -15.975225 2 Br dzz
48 15.322406 2 Br s 51 13.117898 2 Br s
50 5.296079 2 Br s 78 -4.094380 2 Br dxx
81 -4.103696 2 Br dyy 83 -4.103738 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.191275D+02
MO Center= -1.1D+00, -3.4D-14, -3.2D-14, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.239244 1 Cd s 2 -6.110545 1 Cd s
5 4.116011 1 Cd s 19 -3.970767 1 Cd dxx
22 -3.975035 1 Cd dyy 24 -3.975035 1 Cd dzz
1 3.394723 1 Cd s 3 2.729372 1 Cd s
25 -1.277472 1 Cd dxx 28 -1.262043 1 Cd dyy
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 16 13 14 15 17 18 19 20
overlap 0.997 1.000 1.000 1.000 0.998 1.000 1.000 1.000 0.999 0.999
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 29 30
overlap 0.999 1.000 1.000 1.000 0.998 0.999 1.000 0.999 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 34 33 36 37 39 38 40
overlap 0.989 0.977 0.997 0.995 1.000 0.999 0.962 0.998 0.997 0.962
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 43 42 44 45 47 46 48 49 50
overlap 0.976 0.999 0.996 0.992 0.994 0.998 0.998 0.985 0.999 0.986
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 54 53 51 56 55 57 58 59 60
overlap 0.988 0.909 0.999 0.964 0.988 0.965 0.914 0.981 0.998 0.997
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 64 63 65 67 66 68 69 70
overlap 1.000 0.982 0.997 0.999 0.996 0.996 0.998 0.995 0.999 0.999
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 77 78 75 76 82 80
overlap 1.000 0.998 1.000 0.981 0.996 0.965 0.999 0.993 0.977 0.985
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 79 83 85 84 86 87 89 88 90
overlap 0.970 0.999 0.964 0.978 0.993 0.993 0.998 0.999 1.000 1.000
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 97 96 95 98 99 100
overlap 1.000 1.000 1.000 1.000 0.985 1.000 1.000 1.000 0.985 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0032 (Exact = 2.0000)
center of mass
--------------
x = -0.04537594 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1102.894927156112 0.000000000000
0.000000000000 0.000000000000 1102.894927156112
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.156260 -29.107174 -28.266405 57.217319
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 -18.906557 -198.433093 -178.875803 358.402338
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 -24.359038 -14.809838 -9.549200 0.000000
2 0 1 1 0.581691 -0.081145 0.662836 0.000000
2 0 0 2 -25.689355 -14.624261 -11.065095 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 12.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.043476 0.000000 0.000000 0.027192 -0.000000 -0.000000
2 Br 2.802481 0.000000 0.000000 -0.027192 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.22 | 2.25 |
----------------------------------------
| WALL | 0.25 | 2.45 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -2741.24826402 0.0D+00 0.02719 0.02719 0.00000 0.00000 55.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.56437 -0.02719
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 12.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Time after variat. SCF: 57.3
Time prior to 1st pass: 57.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240128
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.5,diis 1 -2741.2500752338 -2.88D+03 1.76D-04 1.27D-03 59.6
1.87D-04 1.01D-03
d= 0,ls=0.5,diis 2 -2741.2501498153 -7.46D-05 6.73D-05 1.24D-05 61.6
5.18D-05 1.09D-05
d= 0,ls=0.5,diis 3 -2741.2501613180 -1.15D-05 2.93D-05 2.92D-06 63.7
2.48D-05 3.54D-06
d= 0,ls=0.5,diis 4 -2741.2501651744 -3.86D-06 2.09D-05 8.94D-07 65.8
1.37D-05 1.05D-06
d= 0,ls=0.5,diis 5 -2741.2501666826 -1.51D-06 1.31D-05 3.00D-07 68.0
7.63D-06 4.21D-07
d= 0,ls=0.5,diis 6 -2741.2501673658 -6.83D-07 9.58D-06 1.03D-07 70.1
5.29D-06 1.80D-07
Total DFT energy = -2741.250167677973
One electron energy = -4148.007945528208
Coulomb energy = 1370.651671253589
Exchange-Corr. energy = -106.066048944965
Nuclear repulsion energy = 142.172155541611
Numeric. integr. density = 54.000000050700
Total iterative time = 14.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813347D+02
MO Center= 1.5D+00, -1.8D-16, 2.8D-17, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000680 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.211845D+01
MO Center= 1.5D+00, -1.8D-15, 2.6D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968998 2 Br s 49 -0.060905 2 Br s
52 -0.041660 2 Br s 50 -0.032041 2 Br s
72 0.030750 2 Br dxx 75 0.030835 2 Br dyy
77 0.030740 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.603651D+01
MO Center= 1.5D+00, -2.1D-12, -7.7D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936288 2 Br py 56 0.351649 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.603081D+01
MO Center= 1.5D+00, 2.5D-13, 2.0D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000230 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.602867D+01
MO Center= 1.5D+00, 4.1D-13, -1.1D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936286 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.704243D+00
MO Center= 1.5D+00, -1.4D-12, 3.2D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938539 2 Br s 51 0.062982 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.585566D+00
MO Center= 1.5D+00, -8.0D-12, -1.8D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940504 2 Br py 59 0.353233 2 Br pz
61 0.058542 2 Br py 64 0.036866 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.569913D+00
MO Center= 1.5D+00, 4.2D-12, 2.8D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.008744 2 Br px 60 0.068705 2 Br px
63 0.036050 2 Br px 101 -0.025711 2 Br fxzz
96 -0.025023 2 Br fxxx
Vector 9 Occ=1.000000D+00 E=-6.563725D+00
MO Center= 1.5D+00, 9.8D-13, -3.2D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939500 2 Br pz 58 -0.352856 2 Br py
62 0.055103 2 Br pz 65 0.035992 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.229622D+00
MO Center= -1.1D+00, 8.3D-12, 6.3D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934270 1 Cd s 2 -0.737982 1 Cd s
4 0.425055 1 Cd s 1 0.205833 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.787151D+00
MO Center= 1.5D+00, 9.4D-12, 5.7D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.865433 2 Br dyz 75 0.792515 2 Br dyy
72 -0.595261 2 Br dxx 77 -0.197100 2 Br dzz
82 0.077615 2 Br dyz 81 0.071086 2 Br dyy
78 -0.053478 2 Br dxx 7 -0.035770 1 Cd px
Vector 12 Occ=1.000000D+00 E=-2.784409D+00
MO Center= 1.5D+00, -3.3D-11, -1.4D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.565451 2 Br dxy 74 0.587949 2 Br dxz
79 0.139671 2 Br dxy 80 0.052457 2 Br dxz
Vector 13 Occ=1.000000D+00 E=-2.779906D+00
MO Center= -1.1D+00, -3.7D-12, -1.5D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823506 1 Cd py 9 0.309291 1 Cd pz
11 0.149419 1 Cd py 12 0.056118 1 Cd pz
73 0.030064 2 Br dxy
Vector 14 Occ=1.000000D+00 E=-2.779736D+00
MO Center= 1.5D+00, -4.4D-12, 1.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.259394 2 Br dyz 75 -0.550679 2 Br dyy
77 0.550679 2 Br dzz 82 0.111448 2 Br dyz
81 -0.048731 2 Br dyy 83 0.048731 2 Br dzz
Vector 15 Occ=1.000000D+00 E=-2.778708D+00
MO Center= -1.1D+00, -3.1D-12, -2.1D-11, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.877533 1 Cd px 10 0.159259 1 Cd px
76 0.063667 2 Br dyz 77 -0.039686 2 Br dzz
75 0.033116 2 Br dyy
Vector 16 Occ=1.000000D+00 E=-2.778670D+00
MO Center= -1.1D+00, 3.4D-13, 1.3D-11, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823661 1 Cd pz 8 -0.309349 1 Cd py
12 0.149432 1 Cd pz 11 -0.056123 1 Cd py
Vector 17 Occ=1.000000D+00 E=-2.767996D+00
MO Center= 1.5D+00, 5.0D-12, -1.1D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567233 2 Br dxz 73 -0.588619 2 Br dxy
80 0.135867 2 Br dxz 79 -0.051029 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.767647D+00
MO Center= 1.5D+00, -2.7D-12, -9.3D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.768197 2 Br dzz 72 0.760872 2 Br dxx
76 0.678147 2 Br dyz 83 -0.066814 2 Br dzz
78 0.065798 2 Br dxx 82 0.058782 2 Br dyz
7 -0.036771 1 Cd px
Vector 19 Occ=1.000000D+00 E=-9.805373D-01
MO Center= 1.4D+00, -1.6D-10, -1.1D-10, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.631268 2 Br s 52 0.381661 2 Br s
51 0.274460 2 Br s 5 0.117738 1 Cd s
53 0.051569 2 Br s 89 -0.045977 2 Br dzz
49 -0.038508 2 Br s 19 0.036811 1 Cd dxx
93 -0.034994 2 Br dyy 95 -0.034618 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-7.052904D-01
MO Center= -9.1D-01, 5.1D-11, 8.5D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.617492 1 Cd dxx 25 0.350654 1 Cd dxx
22 -0.327879 1 Cd dyy 24 -0.291938 1 Cd dzz
28 -0.194888 1 Cd dyy 30 -0.174207 1 Cd dzz
31 0.141098 1 Cd dxx 60 -0.109038 2 Br px
52 -0.101487 2 Br s 34 -0.099576 1 Cd dyy
Vector 21 Occ=1.000000D+00 E=-7.012220D-01
MO Center= -1.1D+00, 1.4D-10, 4.9D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.034524 1 Cd dxy 26 0.595523 1 Cd dxy
21 0.388545 1 Cd dxz 32 0.264037 1 Cd dxy
27 0.223666 1 Cd dxz 33 0.099166 1 Cd dxz
61 0.040784 2 Br py 64 0.030567 2 Br py
Vector 22 Occ=1.000000D+00 E=-6.993334D-01
MO Center= -1.1D+00, 3.1D-11, 6.8D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.038507 1 Cd dxz 27 0.597624 1 Cd dxz
20 -0.390041 1 Cd dxy 33 0.264355 1 Cd dxz
26 -0.224455 1 Cd dxy 32 -0.099286 1 Cd dxy
62 0.032223 2 Br pz
Vector 23 Occ=1.000000D+00 E=-6.975369D-01
MO Center= -1.1D+00, -5.9D-11, -6.2D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.841715 1 Cd dyz 29 0.483196 1 Cd dyz
22 -0.368351 1 Cd dyy 24 0.368362 1 Cd dzz
28 -0.211456 1 Cd dyy 30 0.211463 1 Cd dzz
35 0.211830 1 Cd dyz 34 -0.092700 1 Cd dyy
36 0.092704 1 Cd dzz
Vector 24 Occ=1.000000D+00 E=-6.975251D-01
MO Center= -1.1D+00, -6.3D-11, -4.1D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.736033 1 Cd dyz 24 -0.433267 1 Cd dzz
29 0.422526 1 Cd dyz 22 0.407670 1 Cd dyy
30 -0.248993 1 Cd dzz 28 0.233754 1 Cd dyy
35 0.185244 1 Cd dyz 36 -0.109949 1 Cd dzz
34 0.101698 1 Cd dyy 19 0.025995 1 Cd dxx
Vector 25 Occ=1.000000D+00 E=-5.687685D-01
MO Center= 1.4D+00, 6.2D-10, 2.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.363013 2 Br py 64 0.363510 2 Br py
67 0.172960 2 Br py 20 -0.147042 1 Cd dxy
62 0.136340 2 Br pz 65 0.136526 2 Br pz
58 -0.125296 2 Br py 107 0.092668 2 Br fxxy
26 -0.080235 1 Cd dxy 102 0.077987 2 Br fyyy
Vector 26 Occ=1.000000D+00 E=-5.647007D-01
MO Center= 9.1D-01, -2.8D-10, 9.0D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.508602 1 Cd s 60 -0.340662 2 Br px
63 -0.318552 2 Br px 3 -0.207819 1 Cd s
4 -0.188736 1 Cd s 19 -0.162468 1 Cd dxx
2 0.130561 1 Cd s 66 -0.131177 2 Br px
52 -0.108357 2 Br s 57 0.103744 2 Br px
Vector 27 Occ=1.000000D+00 E=-5.211690D-01
MO Center= 1.4D+00, -8.0D-11, 1.1D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.375588 2 Br pz 65 0.353511 2 Br pz
68 0.196801 2 Br pz 61 -0.141063 2 Br py
64 -0.132771 2 Br py 21 -0.122070 1 Cd dxz
59 -0.113937 2 Br pz 108 0.095494 2 Br fxxz
113 0.075619 2 Br fyyz 67 -0.073914 2 Br py
Vector 28 Occ=1.000000D+00 E=-4.181444D-01
MO Center= -9.8D-01, 9.0D-10, 6.0D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.155295 1 Cd s 3 -0.428210 1 Cd s
4 -0.371452 1 Cd s 6 0.297949 1 Cd s
2 0.256340 1 Cd s 60 0.190352 2 Br px
63 0.184481 2 Br px 13 -0.135106 1 Cd px
66 0.105069 2 Br px 36 -0.096959 1 Cd dzz
Vector 29 Occ=0.000000D+00 E=-2.529526D-01
MO Center= -9.6D-01, -7.2D-09, -2.5D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.535933 1 Cd py 17 0.481413 1 Cd py
8 -0.249784 1 Cd py 15 0.201285 1 Cd pz
18 0.180808 1 Cd pz 91 -0.122000 2 Br dxy
85 -0.103410 2 Br dxy 9 -0.093813 1 Cd pz
64 -0.075859 2 Br py 61 -0.072170 2 Br py
Vector 30 Occ=0.000000D+00 E=-2.481705D-01
MO Center= -9.9D-01, 1.5D-09, -3.1D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.540539 1 Cd pz 18 0.495679 1 Cd pz
9 -0.250891 1 Cd pz 14 -0.203015 1 Cd py
17 -0.186166 1 Cd py 92 -0.096039 2 Br dxz
8 0.094229 1 Cd py 62 -0.089411 2 Br pz
86 -0.088208 2 Br dxz 65 -0.073512 2 Br pz
Vector 31 Occ=0.000000D+00 E=-2.019528D-01
MO Center= -6.8D-01, -1.3D-09, -1.2D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.792851 1 Cd px 13 0.578574 1 Cd px
6 0.347315 1 Cd s 66 0.311038 2 Br px
52 -0.251035 2 Br s 7 -0.233665 1 Cd px
50 -0.225051 2 Br s 53 0.208226 2 Br s
60 0.186737 2 Br px 51 -0.182136 2 Br s
Vector 32 Occ=0.000000D+00 E=-1.419312D-01
MO Center= 7.5D-01, 1.4D-08, 1.3D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.710200 2 Br s 5 -1.538777 1 Cd s
90 -0.610466 2 Br dxx 16 -0.534452 1 Cd px
84 -0.463670 2 Br dxx 51 -0.446791 2 Br s
69 -0.413182 2 Br px 95 -0.402135 2 Br dzz
52 0.394058 2 Br s 6 -0.284121 1 Cd s
Vector 33 Occ=0.000000D+00 E=-9.827760D-02
MO Center= 2.0D+00, -2.4D-08, -9.4D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.086258 2 Br py 71 0.407975 2 Br pz
61 -0.315809 2 Br py 91 0.282699 2 Br dxy
67 -0.207468 2 Br py 85 0.169047 2 Br dxy
14 -0.157083 1 Cd py 17 -0.149352 1 Cd py
62 -0.118611 2 Br pz 92 0.106176 2 Br dxz
Vector 34 Occ=0.000000D+00 E=-9.501701D-02
MO Center= 2.5D+00, 2.4D-08, 6.3D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.206926 2 Br px 5 0.750820 1 Cd s
66 -0.513537 2 Br px 60 -0.448797 2 Br px
16 -0.386295 1 Cd px 90 0.330142 2 Br dxx
109 0.184920 2 Br fxyy 111 0.167419 2 Br fxzz
84 0.156220 2 Br dxx 57 -0.154317 2 Br px
Vector 35 Occ=0.000000D+00 E=-9.028430D-02
MO Center= 1.9D+00, -3.5D-09, 3.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.150008 2 Br pz 70 -0.431918 2 Br py
62 -0.377801 2 Br pz 68 -0.302656 2 Br pz
92 0.226562 2 Br dxz 18 -0.172021 1 Cd pz
15 -0.170666 1 Cd pz 61 0.141894 2 Br py
86 0.134858 2 Br dxz 59 -0.119616 2 Br pz
Vector 36 Occ=0.000000D+00 E=-7.191133D-02
MO Center= 1.4D+00, 2.9D-09, 1.9D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.068180 2 Br dyz 93 -0.467060 2 Br dyy
95 0.467064 2 Br dzz 88 0.201608 2 Br dyz
82 0.182954 2 Br dyz 76 -0.165128 2 Br dyz
110 -0.119236 2 Br fxyz 35 0.113127 1 Cd dyz
87 -0.088152 2 Br dyy 89 0.088154 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-7.139599D-02
MO Center= 1.3D+00, 5.1D-09, 1.3D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.912823 1 Cd s 94 0.912968 2 Br dyz
93 0.711905 2 Br dyy 53 -0.552712 2 Br s
95 -0.332084 2 Br dzz 87 0.214107 2 Br dyy
6 -0.206188 1 Cd s 36 -0.206948 1 Cd dzz
52 -0.184449 2 Br s 88 0.172724 2 Br dyz
Vector 38 Occ=0.000000D+00 E=-5.336828D-02
MO Center= 3.9D-01, 2.9D-09, 4.0D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.343247 2 Br dxy 17 0.794664 1 Cd py
92 0.504494 2 Br dxz 70 -0.475551 2 Br py
67 -0.378005 2 Br py 18 0.298459 1 Cd pz
85 0.243489 2 Br dxy 20 0.235349 1 Cd dxy
79 0.214506 2 Br dxy 114 0.214039 2 Br fyzz
Vector 39 Occ=0.000000D+00 E=-3.876455D-02
MO Center= 3.3D-01, -6.8D-09, 1.4D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.388831 2 Br dxz 18 0.851557 1 Cd pz
91 -0.521615 2 Br dxy 71 -0.444751 2 Br pz
68 -0.400693 2 Br pz 17 -0.319826 1 Cd py
21 0.238352 1 Cd dxz 115 0.234630 2 Br fzzz
113 0.231425 2 Br fyyz 62 -0.225839 2 Br pz
Vector 40 Occ=0.000000D+00 E=-3.425248D-02
MO Center= -9.9D-01, -7.8D-09, -2.4D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.674704 1 Cd s 6 -2.605248 1 Cd s
53 0.882236 2 Br s 34 -0.780981 1 Cd dyy
36 -0.754016 1 Cd dzz 31 -0.725025 1 Cd dxx
13 -0.640204 1 Cd px 52 -0.624653 2 Br s
66 -0.527476 2 Br px 25 -0.523858 1 Cd dxx
Vector 41 Occ=0.000000D+00 E= 3.647860D-03
MO Center= 4.5D-02, 1.7D-08, 1.4D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.079458 1 Cd s 53 -3.195772 2 Br s
16 3.142071 1 Cd px 69 2.102981 2 Br px
66 1.880244 2 Br px 52 1.792615 2 Br s
90 -1.409082 2 Br dxx 5 -0.702107 1 Cd s
109 -0.671908 2 Br fxyy 111 -0.671204 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 2.581234D-02
MO Center= -7.2D-01, -5.7D-09, -2.3D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.311033 1 Cd py 17 -1.219186 1 Cd py
67 0.937286 2 Br py 61 0.765357 2 Br py
112 -0.521484 2 Br fyyy 114 -0.523055 2 Br fyzz
15 0.492396 1 Cd pz 58 0.477036 2 Br py
18 -0.457900 1 Cd pz 107 -0.434709 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 3.063214D-02
MO Center= -6.3D-01, 3.1D-10, -1.1D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.323737 1 Cd pz 18 -1.202531 1 Cd pz
68 0.815579 2 Br pz 62 0.692899 2 Br pz
14 -0.497167 1 Cd py 113 -0.468865 2 Br fyyz
115 -0.469671 2 Br fzzz 17 0.451645 1 Cd py
59 0.432172 2 Br pz 92 0.430906 2 Br dxz
Vector 44 Occ=0.000000D+00 E= 6.455998D-02
MO Center= 1.2D+00, -1.3D-08, -1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.260861 2 Br s 6 -4.395297 1 Cd s
69 -2.545577 2 Br px 95 -2.372516 2 Br dzz
93 -2.288948 2 Br dyy 52 1.796902 2 Br s
90 -1.495892 2 Br dxx 16 -1.167693 1 Cd px
87 -1.166761 2 Br dyy 89 -1.138536 2 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.049267D-01
MO Center= 2.3D+00, -2.1D-07, -1.0D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.537918 2 Br s 66 -3.000869 2 Br px
52 2.689480 2 Br s 60 -2.129516 2 Br px
90 -1.796755 2 Br dxx 106 1.591501 2 Br fxxx
111 1.505804 2 Br fxzz 109 1.494357 2 Br fxyy
6 -1.386535 1 Cd s 93 -1.381478 2 Br dyy
Vector 46 Occ=0.000000D+00 E= 1.095131D-01
MO Center= 1.6D+00, 2.1D-07, 8.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.382514 2 Br py 61 2.326500 2 Br py
107 -1.721039 2 Br fxxy 114 -1.659260 2 Br fyzz
112 -1.641601 2 Br fyyy 70 -1.562075 2 Br py
58 1.446924 2 Br py 68 1.270400 2 Br pz
64 -1.179445 2 Br py 97 -0.933999 2 Br fxxy
Vector 47 Occ=0.000000D+00 E= 1.212707D-01
MO Center= 1.6D+00, -8.3D-09, 2.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.467784 2 Br pz 62 2.448453 2 Br pz
108 -1.790394 2 Br fxxz 115 -1.738002 2 Br fzzz
113 -1.719535 2 Br fyyz 71 -1.538054 2 Br pz
59 1.519172 2 Br pz 67 -1.302425 2 Br py
65 -1.228421 2 Br pz 98 -0.981825 2 Br fxxz
Vector 48 Occ=0.000000D+00 E= 1.918879D-01
MO Center= 4.9D-01, -5.9D-10, 1.3D-10, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 4.445416 2 Br px 90 -2.273796 2 Br dxx
13 1.971690 1 Cd px 60 1.737436 2 Br px
106 -1.652791 2 Br fxxx 111 -1.644437 2 Br fxzz
109 -1.518004 2 Br fxyy 6 1.219002 1 Cd s
5 -1.118279 1 Cd s 36 1.016332 1 Cd dzz
Vector 49 Occ=0.000000D+00 E= 2.122183D-01
MO Center= -7.7D-01, -1.5D-10, -2.5D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.420223 1 Cd dyz 34 -0.620440 1 Cd dyy
36 0.620533 1 Cd dzz 29 -0.490005 1 Cd dyz
110 -0.471722 2 Br fxyz 23 -0.380624 1 Cd dyz
88 -0.378069 2 Br dyz 28 0.214093 1 Cd dyy
30 -0.214067 1 Cd dzz 109 0.206011 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.126463D-01
MO Center= -7.5D-01, 6.5D-11, -1.0D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.233025 1 Cd dyz 34 0.815567 1 Cd dyy
36 -0.595573 1 Cd dzz 66 0.567150 2 Br px
109 -0.432501 2 Br fxyy 29 -0.425180 1 Cd dyz
110 -0.400509 2 Br fxyz 23 -0.330299 1 Cd dyz
88 -0.324344 2 Br dyz 53 -0.290070 2 Br s
Vector 51 Occ=0.000000D+00 E= 3.147604D-01
MO Center= 1.6D-02, 8.5D-09, 3.0D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.783012 1 Cd dxy 91 1.601849 2 Br dxy
107 0.985358 2 Br fxxy 67 -0.704290 2 Br py
85 -0.680295 2 Br dxy 33 0.669661 1 Cd dxz
92 0.601620 2 Br dxz 17 0.551547 1 Cd py
26 -0.517901 1 Cd dxy 20 -0.426944 1 Cd dxy
Vector 52 Occ=0.000000D+00 E= 3.204299D-01
MO Center= 1.4D+00, -6.5D-09, -3.5D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.651258 2 Br s 6 -1.345981 1 Cd s
88 1.336469 2 Br dyz 94 -1.249710 2 Br dyz
93 -1.137327 2 Br dyy 87 0.846074 2 Br dyy
89 -0.682224 2 Br dzz 16 -0.638924 1 Cd px
69 -0.601284 2 Br px 90 0.503295 2 Br dxx
Vector 53 Occ=0.000000D+00 E= 3.226389D-01
MO Center= 1.4D+00, 3.3D-09, 9.0D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.593870 2 Br dyz 94 -1.486384 2 Br dyz
87 -0.696907 2 Br dyy 89 0.696907 2 Br dzz
93 0.649901 2 Br dyy 95 -0.649918 2 Br dzz
35 0.397176 1 Cd dyz 110 -0.336559 2 Br fxyz
76 -0.253351 2 Br dyz 34 -0.173660 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.230386D-01
MO Center= -2.1D-01, -4.7D-09, 1.8D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.899933 1 Cd dxz 92 1.369097 2 Br dxz
108 0.943869 2 Br fxxz 68 -0.803199 2 Br pz
32 -0.713573 1 Cd dxy 27 -0.555183 1 Cd dxz
91 -0.514203 2 Br dxy 18 0.503908 1 Cd pz
21 -0.452175 1 Cd dxz 62 -0.409064 2 Br pz
Vector 55 Occ=0.000000D+00 E= 3.259640D-01
MO Center= 1.1D+00, 2.8D-09, 1.6D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.967156 2 Br dxy 91 -1.682658 2 Br dxy
86 0.738821 2 Br dxz 32 0.701384 1 Cd dxy
92 -0.631970 2 Br dxz 67 -0.382886 2 Br py
73 -0.314844 2 Br dxy 70 0.272408 2 Br py
33 0.263424 1 Cd dxz 26 -0.253594 1 Cd dxy
Vector 56 Occ=0.000000D+00 E= 3.490364D-01
MO Center= 1.3D+00, 7.6D-10, -1.4D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.071120 2 Br dxz 92 -1.854584 2 Br dxz
85 -0.777868 2 Br dxy 91 0.696542 2 Br dxy
33 0.432953 1 Cd dxz 74 -0.320951 2 Br dxz
18 -0.304209 1 Cd pz 71 0.275504 2 Br pz
68 -0.268249 2 Br pz 108 -0.191792 2 Br fxxz
Vector 57 Occ=0.000000D+00 E= 3.557694D-01
MO Center= 9.9D-01, 1.4D-11, 1.4D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -4.765690 2 Br s 6 4.662491 1 Cd s
16 2.298856 1 Cd px 90 -2.238914 2 Br dxx
52 1.959991 2 Br s 66 1.958515 2 Br px
69 1.889425 2 Br px 31 1.199801 1 Cd dxx
95 1.030892 2 Br dzz 89 -0.945752 2 Br dzz
Vector 58 Occ=0.000000D+00 E= 4.871921D-01
MO Center= 1.2D-01, -9.2D-09, -9.6D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.172505 2 Br s 5 -5.315849 1 Cd s
84 -3.342413 2 Br dxx 51 -2.759929 2 Br s
31 2.713919 1 Cd dxx 95 -2.278546 2 Br dzz
60 2.244839 2 Br px 93 -2.226206 2 Br dyy
66 2.148043 2 Br px 53 1.816585 2 Br s
Vector 59 Occ=0.000000D+00 E= 4.946133D-01
MO Center= 1.5D+00, -2.3D-11, -6.7D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.175284 2 Br fyzz 113 1.344538 2 Br fyyz
112 -0.798390 2 Br fyyy 115 -0.252989 2 Br fzzz
104 -0.227427 2 Br fyzz 62 -0.211449 2 Br pz
68 -0.164880 2 Br pz 59 -0.103704 2 Br pz
105 0.100117 2 Br fzzz 33 0.088840 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 4.947286D-01
MO Center= 1.5D+00, -2.2D-11, -5.8D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.286619 2 Br fyyz 114 -1.048028 2 Br fyzz
115 -0.687033 2 Br fzzz 112 0.549487 2 Br fyyy
61 -0.217323 2 Br py 103 -0.178753 2 Br fyyz
104 0.175115 2 Br fyzz 67 -0.167334 2 Br py
58 -0.106986 2 Br py 105 0.092542 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.106976D-01
MO Center= 1.4D+00, 5.3D-10, 5.1D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.094410 2 Br fxyz 109 -1.352732 2 Br fxyy
111 1.352821 2 Br fxzz 35 0.491710 1 Cd dyz
100 -0.278829 2 Br fxyz 34 -0.214978 1 Cd dyy
36 0.214943 1 Cd dzz 94 -0.158422 2 Br dyz
29 -0.128280 1 Cd dyz 88 0.127427 2 Br dyz
Vector 62 Occ=0.000000D+00 E= 5.110980D-01
MO Center= 1.3D+00, -1.1D-10, 1.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.679891 2 Br fxyz 109 1.957228 2 Br fxyy
52 -1.398853 2 Br s 111 -1.107842 2 Br fxzz
5 0.791247 1 Cd s 66 -0.669761 2 Br px
60 -0.552584 2 Br px 90 0.484846 2 Br dxx
84 0.462737 2 Br dxx 51 0.455919 2 Br s
Vector 63 Occ=0.000000D+00 E= 6.349246D-01
MO Center= 1.0D+00, -7.2D-09, -2.7D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.003746 2 Br fxxy 61 -3.058893 2 Br py
32 -1.593286 1 Cd dxy 58 -1.599960 2 Br py
108 1.503723 2 Br fxxz 91 -1.265510 2 Br dxy
62 -1.148858 2 Br pz 104 0.892636 2 Br fyzz
102 0.875959 2 Br fyyy 112 0.861596 2 Br fyyy
Vector 64 Occ=0.000000D+00 E= 6.525016D-01
MO Center= 1.1D+00, 2.1D-09, -6.0D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.080215 2 Br fxxz 62 -3.176399 2 Br pz
59 -1.659299 2 Br pz 33 -1.554558 1 Cd dxz
107 -1.532439 2 Br fxxy 92 -1.249093 2 Br dxz
61 1.192981 2 Br py 105 0.924808 2 Br fzzz
113 0.921888 2 Br fyyz 103 0.907414 2 Br fyyz
Vector 65 Occ=0.000000D+00 E= 6.642995D-01
MO Center= 1.8D+00, -3.0D-08, -1.1D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.389376 2 Br s 5 -5.876224 1 Cd s
53 5.670204 2 Br s 51 -5.489974 2 Br s
90 -4.525728 2 Br dxx 87 -4.225888 2 Br dyy
89 -4.231278 2 Br dzz 84 -4.067535 2 Br dxx
93 -3.821651 2 Br dyy 95 -3.822304 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 6.806287D-01
MO Center= 1.5D+00, 4.0D-08, 1.5D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 8.669865 2 Br py 114 -4.915188 2 Br fyzz
112 -4.865921 2 Br fyyy 58 4.539616 2 Br py
67 4.353004 2 Br py 107 -3.726848 2 Br fxxy
62 3.256215 2 Br pz 97 -2.542806 2 Br fxxy
102 -2.488975 2 Br fyyy 104 -2.498107 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 7.042098D-01
MO Center= 1.5D+00, -2.6D-09, 6.8D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 8.845682 2 Br pz 115 -4.928765 2 Br fzzz
113 -4.881860 2 Br fyyz 59 4.638167 2 Br pz
68 4.320496 2 Br pz 108 -3.735985 2 Br fxxz
61 -3.322247 2 Br py 98 -2.585310 2 Br fxxz
103 -2.529340 2 Br fyyz 105 -2.539707 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 7.214999D-01
MO Center= 1.3D+00, -1.2D-09, -1.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.888502 2 Br px 111 -5.925709 2 Br fxzz
109 -5.785183 2 Br fxyy 66 5.432003 2 Br px
106 -4.809518 2 Br fxxx 57 4.662360 2 Br px
99 -2.607143 2 Br fxyy 101 -2.603998 2 Br fxzz
96 -2.575005 2 Br fxxx 63 -2.486305 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.977443D-01
MO Center= -6.0D-01, -4.3D-10, -4.2D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.540160 1 Cd s 5 -3.735678 1 Cd s
53 3.385113 2 Br s 6 -2.712635 1 Cd s
34 2.036803 1 Cd dyy 36 2.043363 1 Cd dzz
60 1.629479 2 Br px 31 1.530418 1 Cd dxx
106 -1.323795 2 Br fxxx 2 -1.076749 1 Cd s
Vector 70 Occ=0.000000D+00 E= 8.559480D-01
MO Center= 4.6D-01, 4.5D-09, 4.6D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.001362 1 Cd s 31 -5.518319 1 Cd dxx
66 -4.378271 2 Br px 13 -3.775010 1 Cd px
4 -3.379807 1 Cd s 90 2.976698 2 Br dxx
34 -2.589068 1 Cd dyy 36 -2.584187 1 Cd dzz
6 -2.440264 1 Cd s 53 2.303859 2 Br s
Vector 71 Occ=0.000000D+00 E= 1.301059D+00
MO Center= 2.0D-01, -2.0D-08, -2.0D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 56.019586 1 Cd s 52 -41.884072 2 Br s
34 -15.222055 1 Cd dyy 36 -15.223347 1 Cd dzz
31 -14.864559 1 Cd dxx 51 12.355568 2 Br s
84 12.399851 2 Br dxx 87 11.809397 2 Br dyy
89 11.825652 2 Br dzz 28 -7.613504 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.563023D+00
MO Center= -9.8D-01, 2.0D-08, 9.0D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.329056 1 Cd py 14 -1.539816 1 Cd py
61 -1.433191 2 Br py 8 -1.132004 1 Cd py
12 0.874743 1 Cd pz 58 -0.826281 2 Br py
97 0.669110 2 Br fxxy 15 -0.578322 1 Cd pz
17 0.544228 1 Cd py 62 -0.538275 2 Br pz
Vector 73 Occ=0.000000D+00 E= 1.566055D+00
MO Center= -1.1D+00, -4.8D-09, 1.6D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.368398 1 Cd pz 15 -1.575356 1 Cd pz
62 -1.329334 2 Br pz 9 -1.148523 1 Cd pz
11 -0.889519 1 Cd py 59 -0.768243 2 Br pz
14 0.591670 1 Cd py 18 0.565854 1 Cd pz
98 0.543567 2 Br fxxz 61 0.499270 2 Br py
Vector 74 Occ=0.000000D+00 E= 1.580359D+00
MO Center= 1.8D-01, 2.3D-09, 1.2D-08, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 50.071923 1 Cd s 52 50.037266 2 Br s
51 -15.128156 2 Br s 87 -14.699646 2 Br dyy
31 -14.611786 1 Cd dxx 89 -14.421326 2 Br dzz
84 -13.779219 2 Br dxx 34 -13.480427 1 Cd dyy
36 -13.475203 1 Cd dzz 53 9.192517 2 Br s
Vector 75 Occ=0.000000D+00 E= 1.608778D+00
MO Center= 1.4D+00, 3.3D-07, 1.2D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.861582 1 Cd s 52 4.963684 2 Br s
34 -3.213448 1 Cd dyy 36 -3.213512 1 Cd dzz
31 -3.153347 1 Cd dxx 89 -2.369408 2 Br dzz
82 -1.734231 2 Br dyz 88 1.730482 2 Br dyz
84 -1.708072 2 Br dxx 25 -1.666646 1 Cd dxx
Vector 76 Occ=0.000000D+00 E= 1.609083D+00
MO Center= 1.3D+00, -2.8D-07, -1.1D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.503694 2 Br dxy 79 2.440266 2 Br dxy
91 0.997888 2 Br dxy 86 -0.940333 2 Br dxz
80 0.916511 2 Br dxz 73 -0.704039 2 Br dxy
97 -0.653574 2 Br fxxy 107 0.625382 2 Br fxxy
11 0.551391 1 Cd py 14 -0.436172 1 Cd py
Vector 77 Occ=0.000000D+00 E= 1.609751D+00
MO Center= 1.4D+00, -7.8D-10, 1.9D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.028461 2 Br dyz 88 -2.023102 2 Br dyz
81 -0.886899 2 Br dyy 83 0.886907 2 Br dzz
87 0.884555 2 Br dyy 89 -0.884565 2 Br dzz
94 0.832079 2 Br dyz 100 -0.707001 2 Br fxyz
76 -0.590103 2 Br dyz 110 0.450201 2 Br fxyz
Vector 78 Occ=0.000000D+00 E= 1.637638D+00
MO Center= 1.3D+00, 1.2D-09, 2.3D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.494751 2 Br dxz 80 2.451015 2 Br dxz
92 1.000710 2 Br dxz 85 0.936973 2 Br dxy
79 -0.920547 2 Br dxy 74 -0.707515 2 Br dxz
98 -0.693854 2 Br fxxz 108 0.584395 2 Br fxxz
103 0.477447 2 Br fyyz 91 -0.375844 2 Br dxy
Vector 79 Occ=0.000000D+00 E= 1.653425D+00
MO Center= 1.5D+00, 1.2D-09, 6.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.065976 2 Br fyyz 113 -2.074485 2 Br fyyz
104 -1.454416 2 Br fyzz 114 1.042499 2 Br fyzz
105 -0.941804 2 Br fzzz 102 0.698331 2 Br fyyy
115 0.661564 2 Br fzzz 112 -0.427148 2 Br fyyy
107 0.415914 2 Br fxxy 97 -0.406356 2 Br fxxy
Vector 80 Occ=0.000000D+00 E= 1.653965D+00
MO Center= 1.5D+00, -9.1D-10, 7.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.962794 2 Br fyzz 114 -2.036420 2 Br fyzz
103 1.703076 2 Br fyyz 113 -1.125335 2 Br fyyz
102 -1.034145 2 Br fyyy 112 0.691912 2 Br fyyy
105 -0.443851 2 Br fzzz 86 0.413639 2 Br dxz
80 -0.396219 2 Br dxz 115 0.340168 2 Br fzzz
Vector 81 Occ=0.000000D+00 E= 1.662706D+00
MO Center= 1.5D+00, -7.7D-09, 1.2D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.644382 1 Cd s 100 -3.612168 2 Br fxyz
99 -2.580591 2 Br fxyy 110 2.493432 2 Br fxyz
52 2.329276 2 Br s 101 1.549646 2 Br fxzz
109 1.510519 2 Br fxyy 36 -1.359920 1 Cd dzz
31 -1.346131 1 Cd dxx 111 -1.340529 2 Br fxzz
Vector 82 Occ=0.000000D+00 E= 1.664761D+00
MO Center= 1.5D+00, -1.6D-09, -2.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.188463 2 Br fxyz 110 -2.891573 2 Br fxyz
99 -1.831559 2 Br fxyy 101 1.831528 2 Br fxzz
109 1.264437 2 Br fxyy 111 -1.264434 2 Br fxzz
82 0.343976 2 Br dyz 88 -0.344501 2 Br dyz
94 0.153003 2 Br dyz 81 -0.150417 2 Br dyy
Vector 83 Occ=0.000000D+00 E= 1.697180D+00
MO Center= 1.1D+00, -6.8D-08, -5.0D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 26.882975 1 Cd s 60 7.634704 2 Br px
34 -7.409708 1 Cd dyy 36 -7.397291 1 Cd dzz
52 -7.016399 2 Br s 31 -6.458966 1 Cd dxx
57 4.341171 2 Br px 25 -4.145593 1 Cd dxx
28 -3.453570 1 Cd dyy 30 -3.429060 1 Cd dzz
Vector 84 Occ=0.000000D+00 E= 1.720934D+00
MO Center= 1.6D+00, 6.5D-08, 2.4D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.032082 2 Br fxxy 107 -2.986484 2 Br fxxy
104 -1.380277 2 Br fyzz 61 1.139326 2 Br py
98 1.138785 2 Br fxxz 108 -1.121659 2 Br fxxz
102 -1.065260 2 Br fyyy 91 0.721750 2 Br dxy
85 -0.714612 2 Br dxy 58 0.653642 2 Br py
Vector 85 Occ=0.000000D+00 E= 1.751890D+00
MO Center= 1.6D+00, -4.4D-09, 1.2D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 3.062001 2 Br fxxz 108 -2.966896 2 Br fxxz
105 -1.194053 2 Br fzzz 97 -1.150022 2 Br fxxy
62 1.111530 2 Br pz 107 1.114302 2 Br fxxy
103 -0.970645 2 Br fyyz 104 0.739393 2 Br fyzz
92 0.706713 2 Br dxz 86 -0.696103 2 Br dxz
Vector 86 Occ=0.000000D+00 E= 1.829003D+00
MO Center= 6.2D-01, 1.6D-08, 2.0D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 40.510566 1 Cd s 34 -10.502312 1 Cd dyy
36 -10.505661 1 Cd dzz 31 -9.385829 1 Cd dxx
28 -5.306404 1 Cd dyy 30 -5.322812 1 Cd dzz
25 -5.126994 1 Cd dxx 4 -4.411248 1 Cd s
52 -3.276679 2 Br s 66 3.148687 2 Br px
Vector 87 Occ=0.000000D+00 E= 1.931779D+00
MO Center= 3.6D-01, -1.6D-08, -1.6D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 52.520449 1 Cd s 52 14.282632 2 Br s
31 -14.103960 1 Cd dxx 34 -14.063288 1 Cd dyy
36 -14.067002 1 Cd dzz 60 -11.962641 2 Br px
28 -7.292758 1 Cd dyy 30 -7.274821 1 Cd dzz
57 -6.892794 2 Br px 25 -6.831753 1 Cd dxx
Vector 88 Occ=0.000000D+00 E= 1.979121D+00
MO Center= 1.4D+00, -1.7D-08, -6.5D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.569827 2 Br py 58 13.523628 2 Br py
62 8.852336 2 Br pz 64 -7.953309 2 Br py
112 -7.666825 2 Br fyyy 114 -7.675058 2 Br fyzz
107 -7.445423 2 Br fxxy 97 -6.800187 2 Br fxxy
102 -6.534375 2 Br fyyy 104 -6.514867 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.006131D+00
MO Center= 1.3D+00, 2.7D-09, -7.4D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.492594 2 Br pz 59 13.476246 2 Br pz
61 -8.823338 2 Br py 65 -7.914492 2 Br pz
113 -7.606001 2 Br fyyz 115 -7.613632 2 Br fzzz
108 -7.389375 2 Br fxxz 98 -6.807967 2 Br fxxz
103 -6.530622 2 Br fyyz 105 -6.511750 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.074406D+00
MO Center= -1.1D+00, 5.9D-10, 1.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.225969 1 Cd dyz 23 -1.508340 1 Cd dyz
35 -1.091817 1 Cd dyz 28 -0.941627 1 Cd dyy
30 0.941474 1 Cd dzz 22 0.637958 1 Cd dyy
24 -0.638051 1 Cd dzz 34 0.461662 1 Cd dyy
36 -0.461980 1 Cd dzz 110 -0.433762 2 Br fxyz
Vector 91 Occ=0.000000D+00 E= 2.074421D+00
MO Center= -1.1D+00, 7.3D-10, 4.4D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.882995 1 Cd dyz 23 -1.275925 1 Cd dyz
30 -1.117577 1 Cd dzz 28 1.108276 1 Cd dyy
35 -0.923636 1 Cd dyz 22 -0.756937 1 Cd dyy
24 0.751310 1 Cd dzz 34 -0.555566 1 Cd dyy
36 0.536245 1 Cd dzz 110 -0.367850 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.160727D+00
MO Center= 8.6D-01, -3.8D-07, -2.6D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.260254 1 Cd s 60 23.158330 2 Br px
52 19.170183 2 Br s 57 13.269973 2 Br px
31 -10.379056 1 Cd dxx 34 -9.525857 1 Cd dyy
36 -9.521879 1 Cd dzz 106 -8.456173 2 Br fxxx
63 -7.859275 2 Br px 109 -7.267006 2 Br fxyy
Vector 93 Occ=0.000000D+00 E= 2.164187D+00
MO Center= -9.4D-01, 4.2D-07, 1.6D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.185218 2 Br py 58 2.964729 2 Br py
26 2.817762 1 Cd dxy 62 1.947457 2 Br pz
112 -1.850783 2 Br fyyy 114 -1.851711 2 Br fyzz
20 -1.819403 1 Cd dxy 64 -1.756190 2 Br py
32 -1.687445 1 Cd dxy 97 -1.489866 2 Br fxxy
Vector 94 Occ=0.000000D+00 E= 2.167456D+00
MO Center= -9.1D-01, -4.0D-08, 1.1D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.895762 2 Br pz 59 3.371061 2 Br pz
27 2.802202 1 Cd dxz 61 -2.214325 2 Br py
113 -2.074757 2 Br fyyz 115 -2.075808 2 Br fzzz
65 -1.991777 2 Br pz 21 -1.807863 1 Cd dxz
108 -1.710527 2 Br fxxz 98 -1.698558 2 Br fxxz
Vector 95 Occ=0.000000D+00 E= 2.342865D+00
MO Center= -7.0D-01, 9.2D-09, 9.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.489696 1 Cd s 60 4.883470 2 Br px
34 -4.157052 1 Cd dyy 36 -4.157499 1 Cd dzz
25 -3.520270 1 Cd dxx 52 -3.394350 2 Br s
57 2.672573 2 Br px 66 2.299110 2 Br px
4 -2.171774 1 Cd s 31 -2.180540 1 Cd dxx
Vector 96 Occ=0.000000D+00 E= 2.359605D+00
MO Center= -1.1D+00, -5.3D-11, -2.7D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.098545 1 Cd fyyz 45 -1.104334 1 Cd fyzz
46 -0.698365 1 Cd fzzz 43 0.371106 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.359605D+00
MO Center= -1.1D+00, 1.7D-11, -1.2D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.096859 1 Cd fyzz 44 1.108728 1 Cd fyyz
43 -0.700053 1 Cd fyyy 46 -0.366714 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.362112D+00
MO Center= -1.1D+00, -4.3D-11, -9.2D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.815166 1 Cd fxyz 40 -1.327201 1 Cd fxyy
42 1.326812 1 Cd fxzz 110 0.211186 2 Br fxyz
100 -0.207941 2 Br fxyz 111 0.100329 2 Br fxzz
99 0.098792 2 Br fxyy 109 -0.098779 2 Br fxyy
101 -0.097261 2 Br fxzz 29 -0.051225 1 Cd dyz
Vector 99 Occ=0.000000D+00 E= 2.362113D+00
MO Center= -1.1D+00, -9.1D-11, 9.0D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.653932 1 Cd fxyz 40 1.412735 1 Cd fxyy
42 -1.402331 1 Cd fxzz 110 0.199243 2 Br fxyz
100 -0.196240 2 Br fxyz 111 -0.126394 2 Br fxzz
99 -0.124551 2 Br fxyy 109 0.084958 2 Br fxyy
101 0.083620 2 Br fxzz 60 0.066415 2 Br px
Vector 100 Occ=0.000000D+00 E= 2.399086D+00
MO Center= -1.0D+00, -1.5D-08, -5.6D-09, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.264185 1 Cd fxxy 61 2.064727 2 Br py
107 -1.385274 2 Br fxxy 58 1.183284 2 Br py
39 0.850379 1 Cd fxxz 62 0.775466 2 Br pz
64 -0.695622 2 Br py 102 -0.689351 2 Br fyyy
104 -0.691713 2 Br fyzz 45 -0.565034 1 Cd fyzz
Vector 101 Occ=0.000000D+00 E= 2.401043D+00
MO Center= -1.0D+00, 2.7D-09, -7.0D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.261852 1 Cd fxxz 62 2.200160 2 Br pz
108 -1.441283 2 Br fxxz 59 1.260960 2 Br pz
38 -0.849502 1 Cd fxxy 61 -0.826333 2 Br py
65 -0.740738 2 Br pz 103 -0.731562 2 Br fyyz
105 -0.734096 2 Br fzzz 46 -0.561537 1 Cd fzzz
Vector 102 Occ=0.000000D+00 E= 2.515470D+00
MO Center= -7.6D-01, -3.2D-09, -3.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.242301 2 Br px 5 -3.826988 1 Cd s
52 3.276041 2 Br s 57 2.874248 2 Br px
106 -2.582245 2 Br fxxx 101 -2.103667 2 Br fxzz
99 -2.090592 2 Br fxyy 13 -1.648633 1 Cd px
63 -1.420792 2 Br px 42 1.401334 1 Cd fxzz
Vector 103 Occ=0.000000D+00 E= 3.568122D+00
MO Center= -1.1D+00, -2.7D-09, -2.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 28.753714 1 Cd s 4 16.496319 1 Cd s
34 -6.877472 1 Cd dyy 36 -6.877272 1 Cd dzz
25 -6.679452 1 Cd dxx 3 -6.633900 1 Cd s
28 -6.478181 1 Cd dyy 30 -6.478568 1 Cd dzz
31 -6.417617 1 Cd dxx 52 5.977133 2 Br s
Vector 104 Occ=0.000000D+00 E= 4.028202D+00
MO Center= 1.2D+00, 2.5D-09, 1.2D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.501690 1 Cd s 60 -7.839938 2 Br px
51 6.421280 2 Br s 49 -6.094404 2 Br s
50 -4.568238 2 Br s 57 -4.161312 2 Br px
52 -3.456267 2 Br s 96 3.027507 2 Br fxxx
99 2.835169 2 Br fxyy 101 2.838719 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 4.069133D+00
MO Center= 1.5D+00, -4.5D-09, -1.7D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.643774 2 Br py 58 19.608905 2 Br py
62 13.761956 2 Br pz 97 -13.207732 2 Br fxxy
102 -13.201954 2 Br fyyy 104 -13.209762 2 Br fyzz
107 -9.105435 2 Br fxxy 112 -9.110536 2 Br fyyy
114 -9.105969 2 Br fyzz 64 -8.504783 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.106518D+00
MO Center= 1.5D+00, 4.1D-10, -1.1D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.523880 2 Br pz 59 19.541491 2 Br pz
61 -13.716918 2 Br py 98 -13.168130 2 Br fxxz
103 -13.166526 2 Br fyyz 105 -13.174455 2 Br fzzz
108 -9.070453 2 Br fxxz 113 -9.072453 2 Br fyyz
115 -9.067689 2 Br fzzz 65 -8.466060 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.196009D+00
MO Center= 1.7D+00, 3.0D-10, 2.6D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.012068 2 Br px 57 22.019473 2 Br px
99 -14.644955 2 Br fxyy 101 -14.656972 2 Br fxzz
96 -14.536657 2 Br fxxx 106 -10.769604 2 Br fxxx
109 -10.433757 2 Br fxyy 111 -10.426277 2 Br fxzz
63 -9.763998 2 Br px 5 5.910168 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.174744D+00
MO Center= -1.1D+00, 1.8D-09, 6.8D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.198639 1 Cd fxxy 43 -2.189414 1 Cd fyyy
45 -2.189486 1 Cd fyzz 11 2.045770 1 Cd py
8 1.740678 1 Cd py 39 -0.825761 1 Cd fxxz
14 -0.819278 1 Cd py 44 -0.822202 1 Cd fyyz
46 -0.822336 1 Cd fzzz 61 0.808738 2 Br py
Vector 109 Occ=0.000000D+00 E= 6.176154D+00
MO Center= -1.1D+00, -3.1D-10, 8.2D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.198639 1 Cd fxxz 44 -2.189394 1 Cd fyyz
46 -2.189466 1 Cd fzzz 12 2.045960 1 Cd pz
9 1.740580 1 Cd pz 38 0.825761 1 Cd fxxy
15 -0.819404 1 Cd pz 43 0.822275 1 Cd fyyy
45 0.822410 1 Cd fyzz 62 0.812550 2 Br pz
Vector 110 Occ=0.000000D+00 E= 6.377943D+00
MO Center= -1.0D+00, 1.2D-09, 1.2D-09, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.162989 1 Cd s 34 -2.887666 1 Cd dyy
36 -2.887577 1 Cd dzz 10 -2.553081 1 Cd px
37 2.398180 1 Cd fxxx 40 2.391677 1 Cd fxyy
42 2.391822 1 Cd fxzz 31 -2.368576 1 Cd dxx
60 -1.947069 2 Br px 25 -1.862758 1 Cd dxx
Vector 111 Occ=0.000000D+00 E= 9.090634D+00
MO Center= 1.5D+00, -5.4D-10, -5.5D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.574150 2 Br s 52 41.188195 2 Br s
49 36.200784 2 Br s 51 -20.758760 2 Br s
84 -18.527856 2 Br dxx 87 -18.356416 2 Br dyy
89 -18.353847 2 Br dzz 81 -13.314519 2 Br dyy
83 -13.316906 2 Br dzz 78 -13.221263 2 Br dxx
Vector 112 Occ=0.000000D+00 E= 1.057950D+01
MO Center= -1.1D+00, -3.5D-11, -3.5D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.839227 1 Cd s 5 18.021215 1 Cd s
19 -15.580375 1 Cd dxx 22 -15.611002 1 Cd dyy
24 -15.611013 1 Cd dzz 2 -13.963826 1 Cd s
25 -5.969815 1 Cd dxx 28 -5.870521 1 Cd dyy
30 -5.870520 1 Cd dzz 34 -4.143625 1 Cd dyy
Vector 113 Occ=0.000000D+00 E= 4.981833D+01
MO Center= -1.1D+00, -3.6D-12, -3.6D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.697370 1 Cd s 2 -14.033099 1 Cd s
5 12.100072 1 Cd s 19 -10.753847 1 Cd dxx
22 -10.766805 1 Cd dyy 24 -10.766803 1 Cd dzz
3 6.471466 1 Cd s 1 4.417752 1 Cd s
25 -3.664882 1 Cd dxx 28 -3.618176 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.737628D+01
MO Center= 1.5D+00, 3.9D-13, 3.8D-13, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.605628 2 Br s 72 -15.976115 2 Br dxx
75 -15.974817 2 Br dyy 77 -15.974819 2 Br dzz
48 15.319558 2 Br s 51 13.116806 2 Br s
50 5.285163 2 Br s 78 -4.094065 2 Br dxx
81 -4.102005 2 Br dyy 83 -4.102008 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.191206D+02
MO Center= -1.1D+00, -1.0D-13, -1.0D-13, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.219748 1 Cd s 2 -6.099096 1 Cd s
5 4.036249 1 Cd s 19 -3.958445 1 Cd dxx
22 -3.962739 1 Cd dyy 24 -3.962739 1 Cd dzz
1 3.391841 1 Cd s 3 2.731361 1 Cd s
25 -1.264493 1 Cd dxx 28 -1.248855 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813321D+02
MO Center= 1.5D+00, -3.3D-16, -1.3D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000678 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.211713D+01
MO Center= 1.5D+00, -4.7D-14, 2.0D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968845 2 Br s 49 -0.061224 2 Br s
52 -0.041685 2 Br s 50 -0.032173 2 Br s
72 0.030892 2 Br dxx 75 0.030952 2 Br dyy
77 0.030884 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.603225D+01
MO Center= 1.5D+00, -1.9D-12, -6.9D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936290 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.602897D+01
MO Center= 1.5D+00, 7.0D-14, 2.7D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000232 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.602754D+01
MO Center= 1.5D+00, 4.4D-13, -1.2D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936287 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.700663D+00
MO Center= 1.5D+00, -1.1D-14, 4.2D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.939007 2 Br s 51 0.062087 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.578231D+00
MO Center= 1.5D+00, -8.8D-12, -2.0D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940686 2 Br py 59 0.353301 2 Br pz
61 0.057670 2 Br py 64 0.036026 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.566995D+00
MO Center= 1.5D+00, 5.8D-12, 3.8D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.008540 2 Br px 60 0.067861 2 Br px
63 0.035877 2 Br px 101 -0.025252 2 Br fxzz
Vector 9 Occ=1.000000D+00 E=-6.561905D+00
MO Center= 1.5D+00, 1.6D-12, -3.0D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939545 2 Br pz 58 -0.352873 2 Br py
62 0.054919 2 Br pz 65 0.035809 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.227951D+00
MO Center= -1.1D+00, 3.3D-12, 2.1D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932454 1 Cd s 2 -0.736147 1 Cd s
4 0.421499 1 Cd s 1 0.205445 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.778816D+00
MO Center= 1.4D+00, 5.5D-11, 3.8D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.830654 2 Br dyz 75 0.780201 2 Br dyy
72 -0.610224 2 Br dxx 77 -0.169644 2 Br dzz
7 -0.162915 1 Cd px 82 0.070731 2 Br dyz
81 0.064502 2 Br dyy 78 -0.054502 2 Br dxx
10 -0.029291 1 Cd px
Vector 12 Occ=1.000000D+00 E=-2.777378D+00
MO Center= -2.1D-02, -2.1D-10, -1.0D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.009610 2 Br dxy 8 -0.630411 1 Cd py
74 0.379188 2 Br dxz 9 -0.236769 1 Cd pz
11 -0.112799 1 Cd py 79 0.086433 2 Br dxy
12 -0.042365 1 Cd pz 80 0.032462 2 Br dxz
Vector 13 Occ=1.000000D+00 E=-2.777209D+00
MO Center= 4.2D-01, 1.4D-10, 8.0D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.199830 2 Br dxy 8 0.530632 1 Cd py
74 0.450630 2 Br dxz 9 0.199294 1 Cd pz
79 0.102767 2 Br dxy 11 0.094984 1 Cd py
80 0.038597 2 Br dxz 12 0.035674 1 Cd pz
Vector 14 Occ=1.000000D+00 E=-2.776824D+00
MO Center= -1.0D+00, -1.6D-11, -5.8D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.864491 1 Cd px 76 0.184959 2 Br dyz
10 0.153990 1 Cd px 75 0.148699 2 Br dyy
72 -0.085858 2 Br dxx 77 -0.062800 2 Br dzz
Vector 15 Occ=1.000000D+00 E=-2.776455D+00
MO Center= -1.1D+00, -8.6D-12, 2.7D-11, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.824058 1 Cd pz 8 -0.309498 1 Cd py
12 0.147418 1 Cd pz 11 -0.055367 1 Cd py
Vector 16 Occ=1.000000D+00 E=-2.773680D+00
MO Center= 1.5D+00, -1.8D-12, -2.0D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.260985 2 Br dyz 75 -0.551375 2 Br dyy
77 0.551375 2 Br dzz 82 0.107781 2 Br dyz
81 -0.047128 2 Br dyy 83 0.047128 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.765957D+00
MO Center= 1.5D+00, 5.7D-12, -9.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567885 2 Br dxz 73 -0.588864 2 Br dxy
80 0.134328 2 Br dxz 79 -0.050451 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.765625D+00
MO Center= 1.5D+00, -1.3D-12, -8.6D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.773615 2 Br dzz 72 0.745049 2 Br dxx
76 0.701517 2 Br dyz 83 -0.067225 2 Br dzz
78 0.063028 2 Br dxx 82 0.059887 2 Br dyz
7 -0.035038 1 Cd px 75 0.028563 2 Br dyy
Vector 19 Occ=1.000000D+00 E=-9.412063D-01
MO Center= 1.4D+00, -3.9D-11, -1.8D-11, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.637611 2 Br s 52 0.376613 2 Br s
51 0.288925 2 Br s 5 0.113543 1 Cd s
19 0.045882 1 Cd dxx 87 -0.043698 2 Br dyy
53 0.040180 2 Br s 49 -0.039590 2 Br s
89 -0.036272 2 Br dzz 3 -0.034712 1 Cd s
Vector 20 Occ=1.000000D+00 E=-6.966700D-01
MO Center= -9.2D-01, 1.3D-10, 1.2D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.623975 1 Cd dxx 25 0.347135 1 Cd dxx
22 -0.338207 1 Cd dyy 24 -0.290361 1 Cd dzz
28 -0.202745 1 Cd dyy 30 -0.175506 1 Cd dzz
31 0.119872 1 Cd dxx 5 0.116874 1 Cd s
52 -0.108322 2 Br s 34 -0.104008 1 Cd dyy
Vector 21 Occ=1.000000D+00 E=-6.926767D-01
MO Center= -1.1D+00, 1.3D-10, 4.9D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.047537 1 Cd dxy 26 0.597145 1 Cd dxy
21 0.393432 1 Cd dxz 32 0.248823 1 Cd dxy
27 0.224275 1 Cd dxz 33 0.093453 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.918421D-01
MO Center= -1.1D+00, 7.9D-11, 8.5D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.047813 1 Cd dxz 27 0.597106 1 Cd dxz
20 -0.393536 1 Cd dxy 33 0.247818 1 Cd dxz
26 -0.224260 1 Cd dxy 32 -0.093075 1 Cd dxy
62 0.025352 2 Br pz
Vector 23 Occ=1.000000D+00 E=-6.901923D-01
MO Center= -1.1D+00, -1.3D-10, -9.1D-11, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.848613 1 Cd dyz 29 0.483431 1 Cd dyz
22 -0.371239 1 Cd dyy 24 0.371247 1 Cd dzz
28 -0.211484 1 Cd dyy 30 0.211489 1 Cd dzz
35 0.200073 1 Cd dyz 34 -0.087525 1 Cd dyy
36 0.087527 1 Cd dzz
Vector 24 Occ=1.000000D+00 E=-6.901725D-01
MO Center= -1.1D+00, -1.2D-10, -8.3D-11, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.741303 1 Cd dyz 24 -0.441132 1 Cd dzz
29 0.422298 1 Cd dyz 22 0.406128 1 Cd dyy
30 -0.251819 1 Cd dzz 28 0.230839 1 Cd dyy
35 0.174780 1 Cd dyz 36 -0.105462 1 Cd dzz
34 0.094301 1 Cd dyy 19 0.035029 1 Cd dxx
Vector 25 Occ=1.000000D+00 E=-5.434275D-01
MO Center= 9.1D-01, 3.5D-11, 1.2D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.488360 1 Cd s 60 -0.356444 2 Br px
63 -0.309809 2 Br px 3 -0.215072 1 Cd s
4 -0.172767 1 Cd s 19 -0.157076 1 Cd dxx
66 -0.139723 2 Br px 2 0.131568 1 Cd s
52 -0.121512 2 Br s 13 0.097349 1 Cd px
Vector 26 Occ=1.000000D+00 E=-5.051294D-01
MO Center= 1.4D+00, 3.6D-12, -5.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.384118 2 Br pz 65 0.349554 2 Br pz
68 0.207091 2 Br pz 61 -0.144266 2 Br py
64 -0.131285 2 Br py 21 -0.122306 1 Cd dxz
59 -0.107948 2 Br pz 108 0.097135 2 Br fxxz
67 -0.077779 2 Br py 27 -0.065681 1 Cd dxz
Vector 27 Occ=0.000000D+00 E=-4.963888D-01
MO Center= 1.4D+00, 1.4D-10, 5.8D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.396085 2 Br py 64 0.352290 2 Br py
67 0.211083 2 Br py 62 0.148761 2 Br pz
65 0.132312 2 Br pz 20 -0.120930 1 Cd dxy
58 -0.103807 2 Br py 107 0.098669 2 Br fxxy
68 0.079278 2 Br pz 26 -0.065446 1 Cd dxy
Vector 28 Occ=0.000000D+00 E=-3.859107D-01
MO Center= -8.7D-01, 4.1D-10, 4.1D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.997267 1 Cd s 3 -0.431693 1 Cd s
6 0.339730 1 Cd s 4 -0.322042 1 Cd s
2 0.256501 1 Cd s 60 0.206009 2 Br px
63 0.191301 2 Br px 66 0.120537 2 Br px
13 -0.097223 1 Cd px 52 -0.086848 2 Br s
Vector 29 Occ=0.000000D+00 E=-2.259696D-01
MO Center= -9.0D-01, -7.6D-09, -2.7D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.527361 1 Cd py 17 0.474156 1 Cd py
8 -0.248401 1 Cd py 15 0.198065 1 Cd pz
18 0.178083 1 Cd pz 91 -0.156767 2 Br dxy
9 -0.093294 1 Cd pz 64 -0.089103 2 Br py
85 -0.081467 2 Br dxy 61 -0.080787 2 Br py
Vector 30 Occ=0.000000D+00 E=-2.245238D-01
MO Center= -9.0D-01, 1.5D-09, -3.5D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.522107 1 Cd pz 18 0.475208 1 Cd pz
9 -0.247877 1 Cd pz 14 -0.196092 1 Cd py
17 -0.178478 1 Cd py 92 -0.159562 2 Br dxz
8 0.093097 1 Cd py 65 -0.088211 2 Br pz
86 -0.086405 2 Br dxz 62 -0.073150 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.759052D-01
MO Center= -3.9D-01, -1.2D-09, -1.0D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.651856 1 Cd px 53 0.625714 2 Br s
13 0.539025 1 Cd px 50 -0.255552 2 Br s
51 -0.237944 2 Br s 7 -0.224035 1 Cd px
52 -0.213223 2 Br s 6 0.197741 1 Cd s
5 -0.192479 1 Cd s 66 0.168094 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.232340D-01
MO Center= 5.8D-01, 1.2D-08, 1.4D-08, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.862844 2 Br s 5 -1.517510 1 Cd s
90 -0.662323 2 Br dxx 16 -0.602887 1 Cd px
52 0.502832 2 Br s 84 -0.490266 2 Br dxx
51 -0.454588 2 Br s 69 -0.449372 2 Br px
93 -0.419548 2 Br dyy 6 -0.401146 1 Cd s
Vector 33 Occ=0.000000D+00 E=-8.515485D-02
MO Center= 2.0D+00, 5.2D-09, -1.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.168810 2 Br pz 70 -0.438983 2 Br py
62 -0.396145 2 Br pz 68 -0.314998 2 Br pz
92 0.224038 2 Br dxz 18 -0.213025 1 Cd pz
61 0.148785 2 Br py 15 -0.146597 1 Cd pz
86 0.132196 2 Br dxz 59 -0.129590 2 Br pz
Vector 34 Occ=0.000000D+00 E=-8.412160D-02
MO Center= 2.6D+00, -7.9D-09, 1.2D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.353770 2 Br px 5 0.592076 1 Cd s
60 -0.427533 2 Br px 66 -0.392100 2 Br px
53 -0.290118 2 Br s 6 0.277055 1 Cd s
16 -0.254157 1 Cd px 90 0.243443 2 Br dxx
57 -0.138375 2 Br px 84 0.130892 2 Br dxx
Vector 35 Occ=0.000000D+00 E=-8.127136D-02
MO Center= 2.0D+00, 2.9D-09, 9.3D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.175943 2 Br py 61 -0.459184 2 Br py
71 0.441662 2 Br pz 67 -0.353264 2 Br py
91 0.229839 2 Br dxy 17 -0.200791 1 Cd py
62 -0.172461 2 Br pz 58 -0.164243 2 Br py
14 -0.152367 1 Cd py 114 0.148387 2 Br fyzz
Vector 36 Occ=0.000000D+00 E=-4.990695D-02
MO Center= 1.4D+00, 7.4D-11, 5.1D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.124881 2 Br dyz 93 -0.491863 2 Br dyy
95 0.491861 2 Br dzz 82 0.174418 2 Br dyz
76 -0.151892 2 Br dyz 88 0.135842 2 Br dyz
110 -0.122181 2 Br fxyz 35 0.118762 1 Cd dyz
81 -0.076266 2 Br dyy 83 0.076265 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-4.571980D-02
MO Center= 1.4D+00, -8.6D-10, -2.1D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.984272 2 Br dyz 95 -0.625362 2 Br dzz
93 0.500146 2 Br dyy 5 -0.331853 1 Cd s
82 0.151517 2 Br dyz 53 0.140577 2 Br s
76 -0.131529 2 Br dyz 6 0.119206 1 Cd s
34 0.113736 1 Cd dyy 88 0.114113 2 Br dyz
Vector 38 Occ=0.000000D+00 E=-2.531937D-02
MO Center= 3.8D-01, -1.6D-09, 3.5D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.421706 2 Br dxz 18 0.798036 1 Cd pz
91 -0.533963 2 Br dxy 71 -0.434818 2 Br pz
68 -0.356801 2 Br pz 17 -0.299726 1 Cd py
21 0.231613 1 Cd dxz 80 0.206168 2 Br dxz
113 0.200216 2 Br fyyz 115 0.199954 2 Br fzzz
Vector 39 Occ=0.000000D+00 E=-2.346218D-02
MO Center= 3.4D-01, 9.0D-09, 2.9D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.424222 2 Br dxy 17 0.814287 1 Cd py
92 0.534908 2 Br dxz 70 -0.440923 2 Br py
67 -0.363671 2 Br py 18 0.305829 1 Cd pz
20 0.233934 1 Cd dxy 79 0.205115 2 Br dxy
112 0.202880 2 Br fyyy 114 0.201231 2 Br fyzz
Vector 40 Occ=0.000000D+00 E=-5.111551D-03
MO Center= -7.5D-01, -8.7D-09, -8.3D-09, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.069726 1 Cd s 6 -3.372560 1 Cd s
53 1.164733 2 Br s 52 -0.991068 2 Br s
66 -0.855117 2 Br px 36 -0.819809 1 Cd dzz
31 -0.810264 1 Cd dxx 34 -0.811718 1 Cd dyy
69 -0.642665 2 Br px 25 -0.561456 1 Cd dxx
Vector 41 Occ=0.000000D+00 E= 2.620698D-02
MO Center= -4.0D-02, 4.3D-09, 4.4D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.723017 1 Cd s 53 -3.310828 2 Br s
16 3.100878 1 Cd px 69 2.182381 2 Br px
52 1.665377 2 Br s 66 1.401176 2 Br px
90 -1.387801 2 Br dxx 84 -0.452517 2 Br dxx
87 -0.433642 2 Br dyy 111 -0.430737 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 5.406447D-02
MO Center= -6.6D-01, -1.5D-09, 3.7D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.303696 1 Cd pz 18 -1.197918 1 Cd pz
68 0.989689 2 Br pz 62 0.798093 2 Br pz
113 -0.555841 2 Br fyyz 115 -0.556505 2 Br fzzz
59 0.501773 2 Br pz 14 -0.489700 1 Cd py
108 -0.461218 2 Br fxxz 17 0.449967 1 Cd py
Vector 43 Occ=0.000000D+00 E= 5.408061D-02
MO Center= -6.4D-01, 6.9D-09, 2.5D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.307929 1 Cd py 17 -1.196713 1 Cd py
67 0.940777 2 Br py 61 0.752386 2 Br py
112 -0.528641 2 Br fyyy 114 -0.528991 2 Br fyzz
15 0.491289 1 Cd pz 58 0.475784 2 Br py
18 -0.449514 1 Cd pz 107 -0.435809 2 Br fxxy
Vector 44 Occ=0.000000D+00 E= 7.860256D-02
MO Center= 1.0D+00, -2.2D-08, -2.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.363208 2 Br s 6 -4.248749 1 Cd s
93 -2.476632 2 Br dyy 95 -2.452204 2 Br dzz
69 -2.392685 2 Br px 52 2.134515 2 Br s
90 -1.767017 2 Br dxx 5 1.268933 1 Cd s
89 -1.255334 2 Br dzz 87 -1.238425 2 Br dyy
Vector 45 Occ=0.000000D+00 E= 1.180564D-01
MO Center= 2.1D+00, -5.9D-08, -6.5D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.228034 2 Br s 66 -3.191909 2 Br px
52 2.629987 2 Br s 60 -2.174606 2 Br px
106 1.666649 2 Br fxxx 90 -1.626472 2 Br dxx
109 1.568231 2 Br fxyy 111 1.571240 2 Br fxzz
16 -1.427723 1 Cd px 6 -1.361849 1 Cd s
Vector 46 Occ=0.000000D+00 E= 1.276974D-01
MO Center= 1.6D+00, -1.4D-08, 3.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.450496 2 Br pz 62 2.424094 2 Br pz
108 -1.790810 2 Br fxxz 113 -1.725466 2 Br fyyz
115 -1.725346 2 Br fzzz 71 -1.528864 2 Br pz
59 1.504018 2 Br pz 67 -1.295954 2 Br py
65 -1.217776 2 Br pz 98 -0.974983 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 1.299531D-01
MO Center= 1.6D+00, 8.0D-08, 3.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.453260 2 Br py 61 2.405588 2 Br py
107 -1.782596 2 Br fxxy 112 -1.726355 2 Br fyyy
114 -1.719883 2 Br fyzz 70 -1.523783 2 Br py
58 1.496077 2 Br py 68 1.296991 2 Br pz
64 -1.217596 2 Br py 97 -0.971088 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 2.099553D-01
MO Center= 4.8D-01, 2.0D-10, 2.7D-11, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 4.561819 2 Br px 90 -2.383816 2 Br dxx
13 2.088390 1 Cd px 6 1.684741 1 Cd s
60 1.688656 2 Br px 106 -1.621762 2 Br fxxx
109 -1.606687 2 Br fxyy 111 -1.586369 2 Br fxzz
5 -1.387329 1 Cd s 53 -1.334095 2 Br s
Vector 49 Occ=0.000000D+00 E= 2.375860D-01
MO Center= -7.7D-01, -6.6D-11, -1.5D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.428381 1 Cd dyz 34 -0.624173 1 Cd dyy
36 0.624167 1 Cd dzz 110 -0.513414 2 Br fxyz
29 -0.486452 1 Cd dyz 23 -0.375153 1 Cd dyz
88 -0.327362 2 Br dyz 109 0.224360 2 Br fxyy
111 -0.224343 2 Br fxzz 28 0.212567 1 Cd dyy
Vector 50 Occ=0.000000D+00 E= 2.380900D-01
MO Center= -7.8D-01, -1.6D-10, -6.2D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.250934 1 Cd dyz 36 -0.723869 1 Cd dzz
34 0.707474 1 Cd dyy 110 -0.446329 2 Br fxyz
29 -0.425746 1 Cd dyz 23 -0.328248 1 Cd dyz
111 0.281350 2 Br fxzz 88 -0.274539 2 Br dyz
28 -0.249126 1 Cd dyy 30 0.238021 1 Cd dzz
Vector 51 Occ=0.000000D+00 E= 3.403400D-01
MO Center= 1.2D-01, -8.8D-10, 2.1D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.731689 2 Br dxz 33 1.705035 1 Cd dxz
108 1.031847 2 Br fxxz 86 -0.876101 2 Br dxz
68 -0.691811 2 Br pz 91 -0.650383 2 Br dxy
32 -0.640372 1 Cd dxy 18 0.591470 1 Cd pz
27 -0.484590 1 Cd dxz 62 -0.447649 2 Br pz
Vector 52 Occ=0.000000D+00 E= 3.410945D-01
MO Center= 2.2D-02, 4.3D-09, 1.6D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.757450 1 Cd dxy 91 1.652746 2 Br dxy
107 1.035184 2 Br fxxy 85 -0.767533 2 Br dxy
67 -0.736241 2 Br py 33 0.660058 1 Cd dxz
92 0.620733 2 Br dxz 17 0.579971 1 Cd py
26 -0.501368 1 Cd dxy 61 -0.463640 2 Br py
Vector 53 Occ=0.000000D+00 E= 3.552251D-01
MO Center= 1.4D+00, 1.5D-10, -4.5D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.626747 2 Br dyz 94 -1.449838 2 Br dyz
87 -0.711306 2 Br dyy 89 0.711312 2 Br dzz
93 0.633954 2 Br dyy 95 -0.633954 2 Br dzz
35 0.349962 1 Cd dyz 110 -0.339728 2 Br fxyz
76 -0.255995 2 Br dyz 34 -0.153024 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.601839D-01
MO Center= 1.4D+00, 4.7D-10, -7.0D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.396695 2 Br dyz 94 -1.240439 2 Br dyz
53 -1.173829 2 Br s 95 1.004685 2 Br dzz
6 0.960450 1 Cd s 89 -0.848104 2 Br dzz
87 0.748999 2 Br dyy 16 0.470658 1 Cd px
69 0.415277 2 Br px 93 -0.413742 2 Br dyy
Vector 55 Occ=0.000000D+00 E= 3.629759D-01
MO Center= 9.8D-01, 4.8D-11, -1.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.926553 2 Br dxz 92 -1.489598 2 Br dxz
33 0.856185 1 Cd dxz 85 -0.723572 2 Br dxy
91 0.559461 2 Br dxy 68 -0.425138 2 Br pz
32 -0.321565 1 Cd dxy 74 -0.308639 2 Br dxz
27 -0.291774 1 Cd dxz 71 0.246590 2 Br pz
Vector 56 Occ=0.000000D+00 E= 3.665907D-01
MO Center= 1.1D+00, -1.5D-09, -4.2D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.972013 2 Br dxy 91 -1.568336 2 Br dxy
32 0.763372 1 Cd dxy 86 0.740646 2 Br dxz
92 -0.589034 2 Br dxz 67 -0.383836 2 Br py
73 -0.314103 2 Br dxy 33 0.286706 1 Cd dxz
26 -0.264844 1 Cd dxy 70 0.251653 2 Br py
Vector 57 Occ=0.000000D+00 E= 3.749799D-01
MO Center= 9.4D-01, 1.5D-09, 1.1D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -4.799030 2 Br s 6 4.630479 1 Cd s
16 2.322159 1 Cd px 90 -2.162798 2 Br dxx
69 1.893148 2 Br px 52 1.849101 2 Br s
66 1.826743 2 Br px 31 1.058599 1 Cd dxx
93 1.001755 2 Br dyy 87 -0.867545 2 Br dyy
Vector 58 Occ=0.000000D+00 E= 5.137512D-01
MO Center= 8.4D-02, -1.0D-08, -9.9D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.422340 2 Br s 5 -5.325549 1 Cd s
84 -3.374292 2 Br dxx 51 -2.815014 2 Br s
31 2.690099 1 Cd dxx 60 2.378619 2 Br px
93 -2.290895 2 Br dyy 95 -2.262253 2 Br dzz
66 2.201909 2 Br px 89 -1.851306 2 Br dzz
Vector 59 Occ=0.000000D+00 E= 5.262282D-01
MO Center= 1.5D+00, 2.6D-11, 1.3D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.266237 2 Br fyzz 113 1.199035 2 Br fyyz
112 -0.747751 2 Br fyyy 115 -0.420078 2 Br fzzz
104 -0.243085 2 Br fyzz 103 -0.134779 2 Br fyyz
102 0.082776 2 Br fyyy 105 0.040274 2 Br fzzz
Vector 60 Occ=0.000000D+00 E= 5.271422D-01
MO Center= 1.5D+00, 1.4D-11, 7.7D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.237052 2 Br fyyz 114 -1.274822 2 Br fyzz
115 -0.776131 2 Br fzzz 112 0.343859 2 Br fyyy
103 -0.253558 2 Br fyyz 104 0.106969 2 Br fyzz
61 0.076403 2 Br py 105 0.072338 2 Br fzzz
67 0.071300 2 Br py 102 -0.068102 2 Br fyyy
Vector 61 Occ=0.000000D+00 E= 5.343456D-01
MO Center= 1.3D+00, 1.8D-10, 3.7D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.116607 2 Br fxyz 109 -1.362728 2 Br fxyy
111 1.362724 2 Br fxzz 35 0.505852 1 Cd dyz
100 -0.318392 2 Br fxyz 34 -0.221182 1 Cd dyy
36 0.221183 1 Cd dzz 94 -0.160685 2 Br dyz
99 0.139215 2 Br fxyy 101 -0.139216 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.369049D-01
MO Center= 1.3D+00, 5.3D-10, 1.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.726773 2 Br fxyz 111 -1.664001 2 Br fxzz
109 1.454116 2 Br fxyy 35 0.439886 1 Cd dyz
52 0.418462 2 Br s 34 0.298380 1 Cd dyy
100 -0.282210 2 Br fxyz 5 -0.232243 1 Cd s
36 -0.204639 1 Cd dzz 99 -0.199910 2 Br fxyy
Vector 63 Occ=0.000000D+00 E= 6.660216D-01
MO Center= 1.0D+00, 2.0D-09, -5.3D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.180190 2 Br fxxz 62 -3.453716 2 Br pz
59 -1.804078 2 Br pz 33 -1.590685 1 Cd dxz
107 -1.569965 2 Br fxxy 61 1.297119 2 Br py
92 -1.249343 2 Br dxz 115 1.043232 2 Br fzzz
113 1.035309 2 Br fyyz 68 -1.006366 2 Br pz
Vector 64 Occ=0.000000D+00 E= 6.686362D-01
MO Center= 1.0D+00, -1.5D-08, -5.8D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.265345 2 Br fxxy 61 -3.647546 2 Br py
58 -1.904124 2 Br py 108 1.601947 2 Br fxxz
32 -1.569671 1 Cd dxy 62 -1.369919 2 Br pz
91 -1.241768 2 Br dxy 114 1.161749 2 Br fyzz
112 1.137786 2 Br fyyy 67 -1.101047 2 Br py
Vector 65 Occ=0.000000D+00 E= 6.843314D-01
MO Center= 1.9D+00, -4.9D-10, -3.3D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.725223 2 Br s 5 -6.112648 1 Cd s
53 5.696869 2 Br s 51 -5.592939 2 Br s
90 -4.519511 2 Br dxx 87 -4.322795 2 Br dyy
89 -4.338855 2 Br dzz 84 -4.235658 2 Br dxx
93 -3.859455 2 Br dyy 95 -3.848305 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 7.124052D-01
MO Center= 1.5D+00, -3.4D-09, 9.1D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 8.802388 2 Br pz 113 -4.911284 2 Br fyyz
115 -4.900546 2 Br fzzz 59 4.616865 2 Br pz
68 4.292370 2 Br pz 108 -3.619525 2 Br fxxz
61 -3.306229 2 Br py 98 -2.582178 2 Br fxxz
103 -2.521802 2 Br fyyz 105 -2.524116 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 7.170576D-01
MO Center= 1.4D+00, 1.9D-08, 7.2D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 8.775699 2 Br py 112 -4.900205 2 Br fyyy
114 -4.871851 2 Br fyzz 58 4.604908 2 Br py
67 4.273039 2 Br py 107 -3.539737 2 Br fxxy
62 3.296200 2 Br pz 97 -2.585566 2 Br fxxy
102 -2.518756 2 Br fyyy 104 -2.522089 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 7.407074D-01
MO Center= 1.2D+00, -5.2D-10, -5.8D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.768453 2 Br px 109 -5.873984 2 Br fxyy
111 -5.831244 2 Br fxzz 66 5.409047 2 Br px
106 -4.702826 2 Br fxxx 57 4.603802 2 Br px
99 -2.567366 2 Br fxyy 101 -2.576015 2 Br fxzz
96 -2.545820 2 Br fxxx 63 -2.464540 2 Br px
Vector 69 Occ=0.000000D+00 E= 8.197262D-01
MO Center= -5.8D-01, -1.0D-09, -1.1D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.497041 1 Cd s 5 -3.697377 1 Cd s
53 3.406688 2 Br s 6 -2.745722 1 Cd s
34 2.018772 1 Cd dyy 36 2.017897 1 Cd dzz
31 1.502217 1 Cd dxx 60 1.359555 2 Br px
106 -1.193291 2 Br fxxx 2 -1.075447 1 Cd s
Vector 70 Occ=0.000000D+00 E= 8.795824D-01
MO Center= 4.1D-01, 4.5D-09, 4.5D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.211305 1 Cd s 31 -5.599281 1 Cd dxx
66 -4.390436 2 Br px 13 -3.767088 1 Cd px
4 -3.414858 1 Cd s 90 2.955138 2 Br dxx
34 -2.632042 1 Cd dyy 36 -2.635353 1 Cd dzz
6 -2.468325 1 Cd s 53 2.327099 2 Br s
Vector 71 Occ=0.000000D+00 E= 1.317757D+00
MO Center= 2.6D-01, -2.1D-08, -2.1D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.659240 1 Cd s 52 -42.714406 2 Br s
34 -14.848130 1 Cd dyy 36 -14.847821 1 Cd dzz
31 -14.460667 1 Cd dxx 51 12.608532 2 Br s
84 12.624399 2 Br dxx 87 12.062389 2 Br dyy
89 12.059511 2 Br dzz 28 -7.436159 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.582059D+00
MO Center= -1.0D+00, 4.9D-08, 1.9D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.366470 1 Cd py 14 -1.577637 1 Cd py
61 -1.317489 2 Br py 8 -1.150425 1 Cd py
12 0.888797 1 Cd pz 58 -0.761216 2 Br py
15 -0.592528 1 Cd pz 17 0.565021 1 Cd py
97 0.537641 2 Br fxxy 62 -0.494824 2 Br pz
Vector 73 Occ=0.000000D+00 E= 1.583268D+00
MO Center= -1.0D+00, -7.5D-09, 2.3D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.362117 1 Cd pz 15 -1.573146 1 Cd pz
62 -1.347393 2 Br pz 9 -1.148765 1 Cd pz
11 -0.887162 1 Cd py 59 -0.777923 2 Br pz
14 0.590841 1 Cd py 18 0.562716 1 Cd pz
98 0.561653 2 Br fxxz 61 0.506050 2 Br py
Vector 74 Occ=0.000000D+00 E= 1.598752D+00
MO Center= 8.6D-02, 4.8D-09, 3.5D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 51.841986 1 Cd s 52 49.691208 2 Br s
31 -15.092636 1 Cd dxx 51 -15.029848 2 Br s
87 -14.454664 2 Br dyy 89 -14.466505 2 Br dzz
34 -13.952382 1 Cd dyy 36 -13.952458 1 Cd dzz
84 -13.709515 2 Br dxx 53 9.245592 2 Br s
Vector 75 Occ=0.000000D+00 E= 1.645951D+00
MO Center= 1.5D+00, 4.2D-10, 7.8D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.043474 2 Br dyz 88 -2.024530 2 Br dyz
81 -0.893485 2 Br dyy 83 0.893494 2 Br dzz
87 0.885232 2 Br dyy 89 -0.885181 2 Br dzz
94 0.828931 2 Br dyz 76 -0.594178 2 Br dyz
100 -0.514348 2 Br fxyz 93 -0.362429 2 Br dyy
Vector 76 Occ=0.000000D+00 E= 1.649417D+00
MO Center= 1.5D+00, -2.3D-10, 2.8D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.787393 2 Br dyz 88 -1.770507 2 Br dyz
83 -1.048667 2 Br dzz 87 -1.022476 2 Br dyy
89 1.002162 2 Br dzz 81 0.995281 2 Br dyy
5 0.865360 1 Cd s 94 0.724928 2 Br dyz
76 -0.519634 2 Br dyz 95 -0.445534 2 Br dzz
Vector 77 Occ=0.000000D+00 E= 1.650000D+00
MO Center= 1.3D+00, -1.9D-09, 3.9D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.527796 2 Br dxz 80 2.485256 2 Br dxz
92 1.022660 2 Br dxz 85 0.949372 2 Br dxy
79 -0.933396 2 Br dxy 74 -0.717080 2 Br dxz
98 -0.611432 2 Br fxxz 108 0.524748 2 Br fxxz
12 0.384853 1 Cd pz 91 -0.384084 2 Br dxy
Vector 78 Occ=0.000000D+00 E= 1.650884D+00
MO Center= 1.3D+00, 1.2D-08, 4.3D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.534676 2 Br dxy 79 2.490860 2 Br dxy
91 1.029664 2 Br dxy 86 -0.951956 2 Br dxz
80 0.935500 2 Br dxz 73 -0.718607 2 Br dxy
97 -0.586809 2 Br fxxy 107 0.512393 2 Br fxxy
92 0.386714 2 Br dxz 11 0.361274 1 Cd py
Vector 79 Occ=0.000000D+00 E= 1.701274D+00
MO Center= 1.5D+00, -4.6D-10, -2.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.211794 2 Br fxyz 110 -2.876092 2 Br fxyz
99 -1.841630 2 Br fxyy 101 1.841629 2 Br fxzz
109 1.257588 2 Br fxyy 111 -1.257585 2 Br fxzz
88 -0.252311 2 Br dyz 82 0.250526 2 Br dyz
41 0.117819 1 Cd fxyz 94 0.114267 2 Br dyz
Vector 80 Occ=0.000000D+00 E= 1.704869D+00
MO Center= 1.5D+00, 2.3D-09, 2.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.682297 2 Br fxyz 110 -2.511471 2 Br fxyz
101 -2.191109 2 Br fxzz 99 2.019588 2 Br fxyy
111 1.481749 2 Br fxzz 109 -1.390111 2 Br fxyy
5 0.746198 1 Cd s 34 -0.254818 1 Cd dyy
52 0.225869 2 Br s 31 -0.215404 1 Cd dxx
Vector 81 Occ=0.000000D+00 E= 1.705061D+00
MO Center= 1.5D+00, -7.9D-10, -3.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.040677 2 Br fyzz 114 -2.060055 2 Br fyzz
103 1.625516 2 Br fyyz 113 -1.058883 2 Br fyyz
102 -1.010399 2 Br fyyy 112 0.666858 2 Br fyyy
105 -0.550264 2 Br fzzz 115 0.405707 2 Br fzzz
98 0.082133 2 Br fxxz 62 -0.054370 2 Br pz
Vector 82 Occ=0.000000D+00 E= 1.705828D+00
MO Center= 1.5D+00, -4.1D-09, -1.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.020056 2 Br fyyz 113 -2.003560 2 Br fyyz
104 -1.659076 2 Br fyzz 114 1.195105 2 Br fyzz
105 -1.022134 2 Br fzzz 115 0.717446 2 Br fzzz
102 0.511930 2 Br fyyy 112 -0.266311 2 Br fyyy
97 0.253265 2 Br fxxy 107 -0.136651 2 Br fxxy
Vector 83 Occ=0.000000D+00 E= 1.716101D+00
MO Center= 1.0D+00, -3.7D-08, -3.8D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 27.745404 1 Cd s 60 7.974784 2 Br px
34 -7.645333 1 Cd dyy 36 -7.646789 1 Cd dzz
31 -6.712437 1 Cd dxx 52 -6.647990 2 Br s
57 4.534610 2 Br px 25 -4.280242 1 Cd dxx
28 -3.553705 1 Cd dyy 30 -3.559216 1 Cd dzz
Vector 84 Occ=0.000000D+00 E= 1.764008D+00
MO Center= 1.6D+00, -5.3D-09, 1.4D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 3.069120 2 Br fxxz 108 -2.997897 2 Br fxxz
103 -1.192610 2 Br fyyz 62 1.168940 2 Br pz
97 -1.152709 2 Br fxxy 105 -1.148211 2 Br fzzz
107 1.125950 2 Br fxxy 92 0.698826 2 Br dxz
59 0.676854 2 Br pz 86 -0.671649 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 1.768486D+00
MO Center= 1.6D+00, 2.8D-08, 1.1D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.044537 2 Br fxxy 97 3.022437 2 Br fxxy
61 1.332814 2 Br py 102 -1.235570 2 Br fyyy
108 -1.143476 2 Br fxxz 98 1.135167 2 Br fxxz
104 -1.088776 2 Br fyzz 58 0.774622 2 Br py
91 0.688256 2 Br dxy 85 -0.653558 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 1.853922D+00
MO Center= 5.6D-01, 2.0D-08, 1.9D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 42.092446 1 Cd s 34 -10.938298 1 Cd dyy
36 -10.938098 1 Cd dzz 31 -9.821630 1 Cd dxx
28 -5.524757 1 Cd dyy 30 -5.520717 1 Cd dzz
25 -5.339879 1 Cd dxx 4 -4.588066 1 Cd s
66 3.097906 2 Br px 13 3.065470 1 Cd px
Vector 87 Occ=0.000000D+00 E= 1.953821D+00
MO Center= 4.3D-01, -1.5D-08, -1.5D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 51.298744 1 Cd s 31 -13.784963 1 Cd dxx
34 -13.757269 1 Cd dyy 36 -13.758237 1 Cd dzz
52 13.596699 2 Br s 60 -12.277774 2 Br px
28 -7.110283 1 Cd dyy 30 -7.110647 1 Cd dzz
57 -7.067850 2 Br px 25 -6.691557 1 Cd dxx
Vector 88 Occ=0.000000D+00 E= 2.014910D+00
MO Center= 1.4D+00, 2.6D-09, -7.2D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.559635 2 Br pz 59 13.514213 2 Br pz
61 -8.847570 2 Br py 65 -7.935569 2 Br pz
113 -7.636806 2 Br fyyz 115 -7.630934 2 Br fzzz
108 -7.396131 2 Br fxxz 98 -6.841446 2 Br fxxz
103 -6.525568 2 Br fyyz 105 -6.537202 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.017367D+00
MO Center= 1.3D+00, -1.6D-08, -6.1D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.461844 2 Br py 58 13.459511 2 Br py
62 8.810856 2 Br pz 64 -7.907156 2 Br py
112 -7.614453 2 Br fyyy 114 -7.598807 2 Br fyzz
107 -7.348411 2 Br fxxy 97 -6.840635 2 Br fxxy
102 -6.486051 2 Br fyyy 104 -6.514397 2 Br fyzz
Vector 90 Occ=0.000000D+00 E= 2.090316D+00
MO Center= -1.1D+00, 5.6D-10, 1.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.206386 1 Cd dyz 23 -1.492039 1 Cd dyz
35 -1.082586 1 Cd dyz 28 -0.953651 1 Cd dyy
30 0.953747 1 Cd dzz 22 0.644938 1 Cd dyy
24 -0.644914 1 Cd dzz 34 0.468025 1 Cd dyy
36 -0.467859 1 Cd dzz 110 -0.438772 2 Br fxyz
Vector 91 Occ=0.000000D+00 E= 2.090352D+00
MO Center= -1.1D+00, 9.8D-10, 4.9D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.907326 1 Cd dyz 23 -1.289775 1 Cd dyz
28 1.111705 1 Cd dyy 30 -1.094599 1 Cd dzz
35 -0.935951 1 Cd dyz 24 0.748143 1 Cd dzz
22 -0.743807 1 Cd dyy 36 0.556145 1 Cd dzz
34 -0.526518 1 Cd dyy 110 -0.380814 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.178171D+00
MO Center= 8.2D-01, -4.3D-07, -3.6D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 37.267731 1 Cd s 60 22.875477 2 Br px
52 19.380553 2 Br s 57 13.110047 2 Br px
31 -10.645241 1 Cd dxx 34 -9.796738 1 Cd dyy
36 -9.794693 1 Cd dzz 106 -8.362730 2 Br fxxx
63 -7.769340 2 Br px 109 -7.160766 2 Br fxyy
Vector 93 Occ=0.000000D+00 E= 2.181309D+00
MO Center= -9.2D-01, 4.9D-07, 1.9D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.743082 2 Br py 58 3.283609 2 Br py
26 2.805763 1 Cd dxy 62 2.156924 2 Br pz
112 -2.024276 2 Br fyyy 114 -2.022664 2 Br fyzz
64 -1.940551 2 Br py 20 -1.807029 1 Cd dxy
32 -1.678748 1 Cd dxy 107 -1.667284 2 Br fxxy
Vector 94 Occ=0.000000D+00 E= 2.182235D+00
MO Center= -9.3D-01, -6.5D-08, 1.7D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.648845 2 Br pz 59 3.229399 2 Br pz
27 2.808349 1 Cd dxz 61 -2.121525 2 Br py
113 -1.991913 2 Br fyyz 115 -1.991259 2 Br fzzz
65 -1.908092 2 Br pz 21 -1.808616 1 Cd dxz
33 -1.680007 1 Cd dxz 108 -1.637894 2 Br fxxz
Vector 95 Occ=0.000000D+00 E= 2.356683D+00
MO Center= -7.1D-01, 1.1D-08, 1.1D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.391530 1 Cd s 60 4.826820 2 Br px
34 -4.134892 1 Cd dyy 36 -4.135178 1 Cd dzz
25 -3.511600 1 Cd dxx 52 -3.303996 2 Br s
57 2.642858 2 Br px 66 2.280562 2 Br px
4 -2.152538 1 Cd s 31 -2.156561 1 Cd dxx
Vector 96 Occ=0.000000D+00 E= 2.361056D+00
MO Center= -1.1D+00, 1.1D-10, -3.6D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.081194 1 Cd fyzz 44 1.138224 1 Cd fyyz
43 -0.695199 1 Cd fyyy 46 -0.375424 1 Cd fzzz
Vector 97 Occ=0.000000D+00 E= 2.361056D+00
MO Center= -1.1D+00, -1.3D-10, -5.4D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.083403 1 Cd fyyz 45 -1.132228 1 Cd fyzz
46 -0.692989 1 Cd fzzz 43 0.381419 1 Cd fyyy
Vector 98 Occ=0.000000D+00 E= 2.364370D+00
MO Center= -1.1D+00, -4.0D-11, -1.0D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.907149 1 Cd fxyz 40 -1.275880 1 Cd fxyy
42 1.275883 1 Cd fxzz 100 -0.224609 2 Br fxyz
110 0.225376 2 Br fxyz 99 0.098660 2 Br fxyy
101 -0.098495 2 Br fxzz 109 -0.098850 2 Br fxyy
111 0.098977 2 Br fxzz 29 -0.063297 1 Cd dyz
Vector 99 Occ=0.000000D+00 E= 2.364383D+00
MO Center= -1.1D+00, -1.1D-10, 4.7D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.551060 1 Cd fxyz 40 1.452378 1 Cd fxyy
42 -1.453965 1 Cd fxzz 5 0.323382 1 Cd s
100 -0.198059 2 Br fxyz 110 0.198453 2 Br fxyz
99 -0.157536 2 Br fxyy 111 -0.147655 2 Br fxzz
36 -0.122137 1 Cd dzz 60 0.122473 2 Br px
Vector 100 Occ=0.000000D+00 E= 2.403282D+00
MO Center= -1.0D+00, -1.7D-08, -6.3D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.258194 1 Cd fxxy 61 2.174636 2 Br py
107 -1.442853 2 Br fxxy 58 1.247101 2 Br py
39 0.848146 1 Cd fxxz 62 0.816763 2 Br pz
64 -0.733719 2 Br py 102 -0.727338 2 Br fyyy
104 -0.727007 2 Br fyzz 45 -0.565755 1 Cd fyzz
Vector 101 Occ=0.000000D+00 E= 2.403839D+00
MO Center= -1.0D+00, 2.9D-09, -7.5D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.258486 1 Cd fxxz 62 2.192108 2 Br pz
108 -1.445512 2 Br fxxz 59 1.256522 2 Br pz
38 -0.848256 1 Cd fxxy 61 -0.823326 2 Br py
65 -0.738051 2 Br pz 103 -0.732682 2 Br fyyz
105 -0.732857 2 Br fzzz 46 -0.561935 1 Cd fzzz
Vector 102 Occ=0.000000D+00 E= 2.520977D+00
MO Center= -7.4D-01, -3.6D-09, -3.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.341757 2 Br px 5 -3.792574 1 Cd s
52 3.516050 2 Br s 57 2.933627 2 Br px
106 -2.641238 2 Br fxxx 99 -2.139079 2 Br fxyy
101 -2.136675 2 Br fxzz 13 -1.672204 1 Cd px
63 -1.460391 2 Br px 40 1.387655 1 Cd fxyy
Vector 103 Occ=0.000000D+00 E= 3.585062D+00
MO Center= -1.1D+00, -2.6D-09, -2.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 28.776542 1 Cd s 4 16.475466 1 Cd s
34 -6.883517 1 Cd dyy 36 -6.883336 1 Cd dzz
25 -6.684242 1 Cd dxx 3 -6.641475 1 Cd s
28 -6.481837 1 Cd dyy 30 -6.482217 1 Cd dzz
31 -6.423515 1 Cd dxx 52 5.969314 2 Br s
Vector 104 Occ=0.000000D+00 E= 4.049303D+00
MO Center= 1.2D+00, 6.3D-10, 8.2D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.363118 1 Cd s 60 -8.078930 2 Br px
51 6.470588 2 Br s 49 -6.117681 2 Br s
50 -4.606578 2 Br s 57 -4.289673 2 Br px
52 -3.614320 2 Br s 96 3.109704 2 Br fxxx
99 2.927828 2 Br fxyy 101 2.925130 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 4.117161D+00
MO Center= 1.5D+00, 5.1D-10, -1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.506620 2 Br pz 59 19.532064 2 Br pz
61 -13.699893 2 Br py 98 -13.161724 2 Br fxxz
103 -13.171217 2 Br fyyz 105 -13.167952 2 Br fzzz
108 -9.066278 2 Br fxxz 113 -9.060883 2 Br fyyz
115 -9.062998 2 Br fzzz 65 -8.460870 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.119390D+00
MO Center= 1.5D+00, -2.7D-09, -1.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.539680 2 Br py 58 19.552364 2 Br py
62 13.712309 2 Br pz 97 -13.166044 2 Br fxxy
102 -13.181418 2 Br fyyy 104 -13.175199 2 Br fyzz
107 -9.078638 2 Br fxxy 112 -9.069630 2 Br fyyy
114 -9.073220 2 Br fyzz 64 -8.474601 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.213443D+00
MO Center= 1.7D+00, 2.3D-10, 2.3D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 40.950185 2 Br px 57 21.986739 2 Br px
99 -14.639471 2 Br fxyy 101 -14.633891 2 Br fxzz
96 -14.510544 2 Br fxxx 106 -10.759054 2 Br fxxx
109 -10.405447 2 Br fxyy 111 -10.409168 2 Br fxzz
63 -9.749725 2 Br px 5 5.964841 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.184460D+00
MO Center= -1.1D+00, 1.8D-09, 6.9D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.199395 1 Cd fxxy 43 -2.189546 1 Cd fyyy
45 -2.189613 1 Cd fyzz 11 2.049308 1 Cd py
8 1.738986 1 Cd py 39 -0.826041 1 Cd fxxz
14 -0.820569 1 Cd py 44 -0.822256 1 Cd fyyz
46 -0.822379 1 Cd fzzz 61 0.808980 2 Br py
Vector 109 Occ=0.000000D+00 E= 6.185471D+00
MO Center= -1.1D+00, -3.1D-10, 8.2D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.199353 1 Cd fxxz 44 -2.189537 1 Cd fyyz
46 -2.189603 1 Cd fzzz 12 2.049457 1 Cd pz
9 1.738892 1 Cd pz 38 0.826026 1 Cd fxxy
15 -0.820613 1 Cd pz 43 0.822327 1 Cd fyyy
45 0.822450 1 Cd fyzz 62 0.808132 2 Br pz
Vector 110 Occ=0.000000D+00 E= 6.386990D+00
MO Center= -1.0D+00, 1.2D-09, 1.2D-09, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.170486 1 Cd s 34 -2.891304 1 Cd dyy
36 -2.891243 1 Cd dzz 10 -2.556633 1 Cd px
37 2.398777 1 Cd fxxx 40 2.391764 1 Cd fxyy
42 2.391853 1 Cd fxzz 31 -2.372634 1 Cd dxx
60 -1.957862 2 Br px 25 -1.856946 1 Cd dxx
Vector 111 Occ=0.000000D+00 E= 9.117474D+00
MO Center= 1.5D+00, -5.2D-10, -5.3D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.566669 2 Br s 52 41.171231 2 Br s
49 36.194045 2 Br s 51 -20.749019 2 Br s
84 -18.523267 2 Br dxx 87 -18.346581 2 Br dyy
89 -18.347821 2 Br dzz 81 -13.317124 2 Br dyy
83 -13.315868 2 Br dzz 78 -13.219799 2 Br dxx
Vector 112 Occ=0.000000D+00 E= 1.058940D+01
MO Center= -1.1D+00, -3.5D-11, -3.5D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.852184 1 Cd s 5 18.028664 1 Cd s
19 -15.583428 1 Cd dxx 22 -15.613798 1 Cd dyy
24 -15.613819 1 Cd dzz 2 -13.964928 1 Cd s
25 -5.972497 1 Cd dxx 28 -5.873487 1 Cd dyy
30 -5.873464 1 Cd dzz 34 -4.145387 1 Cd dyy
Vector 113 Occ=0.000000D+00 E= 4.982266D+01
MO Center= -1.1D+00, -3.5D-12, -3.6D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.701080 1 Cd s 2 -14.034329 1 Cd s
5 12.103276 1 Cd s 19 -10.755355 1 Cd dxx
22 -10.768312 1 Cd dyy 24 -10.768310 1 Cd dzz
3 6.471364 1 Cd s 1 4.417988 1 Cd s
25 -3.665720 1 Cd dxx 28 -3.618997 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.737950D+01
MO Center= 1.5D+00, 4.0D-13, 3.9D-13, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.604918 2 Br s 72 -15.976095 2 Br dxx
75 -15.974812 2 Br dyy 77 -15.974798 2 Br dzz
48 15.319399 2 Br s 51 13.117186 2 Br s
50 5.284192 2 Br s 78 -4.093731 2 Br dxx
81 -4.101637 2 Br dyy 83 -4.101679 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.191221D+02
MO Center= -1.1D+00, -1.0D-13, -1.0D-13, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.220437 1 Cd s 2 -6.099400 1 Cd s
5 4.036762 1 Cd s 19 -3.958739 1 Cd dxx
22 -3.963035 1 Cd dyy 24 -3.963035 1 Cd dzz
1 3.391923 1 Cd s 3 2.731416 1 Cd s
25 -1.264634 1 Cd dxx 28 -1.248991 1 Cd dyy
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 13 12 16 14 15 17 18 19 20
overlap 0.989 0.753 0.753 1.000 0.989 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 29 30
overlap 0.999 1.000 1.000 1.000 0.998 1.000 1.000 0.999 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 34 33 36 37 39 38 40
overlap 0.990 0.979 0.997 0.995 1.000 0.999 0.960 0.998 0.997 0.960
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 43 42 44 45 47 46 48 49 50
overlap 0.977 0.999 0.996 0.992 0.995 0.998 0.998 0.988 0.999 0.988
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 54 53 51 56 55 57 58 59 60
overlap 0.998 0.887 0.999 0.969 0.998 0.970 0.891 0.984 0.998 0.997
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 64 63 65 67 66 68 69 70
overlap 1.000 0.984 0.997 0.999 0.996 0.996 0.999 0.995 0.999 0.999
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 78 75 77 82 81
overlap 1.000 0.997 1.000 0.989 0.972 0.995 0.999 0.991 0.975 0.983
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 79 83 85 84 86 87 89 88 90
overlap 0.974 0.999 0.967 0.977 0.992 0.993 0.998 0.999 1.000 1.000
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 97 96 98 99 100
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0032 (Exact = 2.0000)
center of mass
--------------
x = -0.05218420 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1138.523702728537 0.000000000000
0.000000000000 0.000000000000 1138.523702728537
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.212162 -29.451388 -28.560480 57.799707
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 -18.661668 -203.903231 -184.033872 369.275435
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 -24.357413 -14.811290 -9.546123 0.000000
2 0 1 1 0.583761 -0.080983 0.664743 0.000000
2 0 0 2 -25.692462 -14.626084 -11.066379 0.000000
Line search:
step= 1.00 grad=-2.1D-03 hess= 2.1D-04 energy= -2741.250168 mode=restrict
new step= 4.00 predicted energy= -2741.253384
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cd 48.0000 -1.16354380 0.00000000 0.00000000
2 Br 35.0000 1.56519211 0.00000000 0.00000000
Atomic Mass
-----------
Cd 113.903600
Br 79.916500
Effective nuclear repulsion energy (a.u.) 325.7983948969
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.0189424091 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 12.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Time after variat. SCF: 74.6
Time prior to 1st pass: 74.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240128
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.5,diis 1 -2741.2531364959 -2.88D+03 5.40D-04 7.96D-03 76.8
5.97D-04 6.50D-03
d= 0,ls=0.5,diis 2 -2741.2536538560 -5.17D-04 1.87D-04 8.64D-05 78.9
1.51D-04 7.39D-05
d= 0,ls=0.5,diis 3 -2741.2537375381 -8.37D-05 8.16D-05 2.19D-05 81.0
6.27D-05 2.43D-05
d= 0,ls=0.5,diis 4 -2741.2537657382 -2.82D-05 5.58D-05 7.04D-06 83.0
3.33D-05 7.41D-06
d= 0,ls=0.5,diis 5 -2741.2537768780 -1.11D-05 3.48D-05 2.38D-06 85.2
1.86D-05 2.74D-06
d= 0,ls=0.5,diis 6 -2741.2537818568 -4.98D-06 2.47D-05 8.86D-07 87.3
1.30D-05 1.19D-06
d= 0,ls=0.5,diis 7 -2741.2537841293 -2.27D-06 1.39D-05 4.50D-07 89.4
8.43D-06 5.72D-07
d= 0,ls=0.5,diis 8 -2741.2537852160 -1.09D-06 9.09D-06 2.15D-07 91.5
5.94D-06 2.77D-07
d= 0,ls=0.5,diis 9 -2741.2537857325 -5.16D-07 6.15D-06 1.18D-07 93.6
4.04D-06 1.46D-07
Total DFT energy = -2741.253785985918
One electron energy = -4135.499569477736
Coulomb energy = 1364.553547035785
Exchange-Corr. energy = -106.057094750994
Nuclear repulsion energy = 135.749331207028
Numeric. integr. density = 54.000000038145
Total iterative time = 20.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813264D+02
MO Center= 1.6D+00, -1.6D-16, -1.1D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000679 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.211006D+01
MO Center= 1.6D+00, -1.1D-13, -4.9D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968953 2 Br s 49 -0.061057 2 Br s
52 -0.041133 2 Br s 50 -0.032214 2 Br s
72 0.030758 2 Br dxx 75 0.030840 2 Br dyy
77 0.030744 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.602814D+01
MO Center= 1.6D+00, -3.0D-13, -1.1D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936287 2 Br py 56 0.351649 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.602244D+01
MO Center= 1.6D+00, 7.8D-14, 1.0D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000222 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.602029D+01
MO Center= 1.6D+00, 7.0D-14, -2.0D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936286 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.695717D+00
MO Center= 1.6D+00, -3.1D-12, -1.9D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938357 2 Br s 51 0.062885 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.577093D+00
MO Center= 1.6D+00, -3.7D-13, -3.9D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940502 2 Br py 59 0.353232 2 Br pz
61 0.058530 2 Br py 64 0.036859 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.561332D+00
MO Center= 1.6D+00, 7.2D-13, 3.2D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.008265 2 Br px 60 0.067809 2 Br px
63 0.036311 2 Br px 101 -0.025378 2 Br fxzz
Vector 9 Occ=1.000000D+00 E=-6.555196D+00
MO Center= 1.6D+00, -1.0D-12, -5.1D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939487 2 Br pz 58 -0.352851 2 Br py
62 0.055066 2 Br pz 65 0.035986 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.228469D+00
MO Center= -1.2D+00, -1.6D-11, -1.7D-11, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934260 1 Cd s 2 -0.737965 1 Cd s
4 0.425450 1 Cd s 1 0.205827 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.778727D+00
MO Center= -1.2D+00, -1.2D-12, -6.5D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823406 1 Cd py 9 0.309253 1 Cd pz
11 0.149558 1 Cd py 12 0.056171 1 Cd pz
73 -0.025721 2 Br dxy
Vector 12 Occ=1.000000D+00 E=-2.778649D+00
MO Center= 1.5D+00, 5.3D-13, -4.3D-14, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.858147 2 Br dyz 75 0.784767 2 Br dyy
72 -0.588136 2 Br dxx 77 -0.196516 2 Br dzz
7 -0.127601 1 Cd px 82 0.076947 2 Br dyz
81 0.070315 2 Br dyy 78 -0.052830 2 Br dxx
Vector 13 Occ=1.000000D+00 E=-2.777888D+00
MO Center= -1.2D+00, -1.1D-11, -3.8D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823547 1 Cd pz 8 -0.309306 1 Cd py
12 0.149562 1 Cd pz 11 -0.056172 1 Cd py
Vector 14 Occ=1.000000D+00 E=-2.777274D+00
MO Center= -1.1D+00, -5.2D-12, -5.3D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.869735 1 Cd px 10 0.157723 1 Cd px
76 0.135933 2 Br dyz 75 0.115522 2 Br dyy
72 -0.075572 2 Br dxx 77 -0.039916 2 Br dzz
Vector 15 Occ=1.000000D+00 E=-2.775860D+00
MO Center= 1.6D+00, 3.8D-12, 1.4D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.565568 2 Br dxy 74 0.587993 2 Br dxz
79 0.139603 2 Br dxy 80 0.052432 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.771240D+00
MO Center= 1.6D+00, -1.3D-13, -1.7D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.259401 2 Br dyz 75 -0.550683 2 Br dyy
77 0.550683 2 Br dzz 82 0.111427 2 Br dyz
81 -0.048722 2 Br dyy 83 0.048722 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.759411D+00
MO Center= 1.6D+00, 1.0D-13, 1.9D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567319 2 Br dxz 73 -0.588651 2 Br dxy
80 0.135788 2 Br dxz 79 -0.050999 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.759064D+00
MO Center= 1.6D+00, 4.4D-14, 7.4D-15, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.768344 2 Br dzz 72 0.762770 2 Br dxx
76 0.676779 2 Br dyz 83 -0.066721 2 Br dzz
78 0.065945 2 Br dxx 82 0.058643 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.697689D-01
MO Center= 1.5D+00, -7.9D-11, -6.4D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.633051 2 Br s 52 0.391899 2 Br s
51 0.273355 2 Br s 5 0.101700 1 Cd s
53 0.052004 2 Br s 89 -0.047370 2 Br dzz
49 -0.039095 2 Br s 93 -0.035969 2 Br dyy
95 -0.035628 2 Br dzz 90 -0.033808 2 Br dxx
Vector 20 Occ=1.000000D+00 E=-7.013766D-01
MO Center= -1.0D+00, -1.8D-10, -1.7D-10, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.626360 1 Cd dxx 25 0.357151 1 Cd dxx
22 -0.338484 1 Cd dyy 24 -0.291438 1 Cd dzz
28 -0.198587 1 Cd dyy 30 -0.171512 1 Cd dzz
31 0.152588 1 Cd dxx 34 -0.095183 1 Cd dyy
60 -0.084663 2 Br px 36 -0.083355 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.988451D-01
MO Center= -1.1D+00, 3.3D-10, 1.1D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.039265 1 Cd dxy 26 0.598017 1 Cd dxy
21 0.390325 1 Cd dxz 32 0.264907 1 Cd dxy
27 0.224602 1 Cd dxz 33 0.099493 1 Cd dxz
61 0.029916 2 Br py
Vector 22 Occ=1.000000D+00 E=-6.975836D-01
MO Center= -1.2D+00, -8.2D-11, 1.4D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.041552 1 Cd dxz 27 0.599217 1 Cd dxz
20 -0.391184 1 Cd dxy 33 0.264725 1 Cd dxz
26 -0.225053 1 Cd dxy 32 -0.099425 1 Cd dxy
Vector 23 Occ=1.000000D+00 E=-6.969039D-01
MO Center= -1.2D+00, 4.0D-12, -3.1D-13, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.841816 1 Cd dyz 29 0.483775 1 Cd dyz
22 -0.368002 1 Cd dyy 24 0.367998 1 Cd dzz
28 -0.211483 1 Cd dyy 30 0.211481 1 Cd dzz
35 0.212047 1 Cd dyz 34 -0.092697 1 Cd dyy
36 0.092695 1 Cd dzz
Vector 24 Occ=1.000000D+00 E=-6.968913D-01
MO Center= -1.2D+00, 1.2D-11, -3.8D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.734844 1 Cd dyz 24 -0.437630 1 Cd dzz
29 0.422297 1 Cd dyz 22 0.402865 1 Cd dyy
30 -0.251721 1 Cd dzz 28 0.231292 1 Cd dyy
35 0.185107 1 Cd dyz 36 -0.110910 1 Cd dzz
34 0.100811 1 Cd dyy 19 0.034911 1 Cd dxx
Vector 25 Occ=1.000000D+00 E=-5.608438D-01
MO Center= 1.5D+00, 2.7D-10, 8.9D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.364681 2 Br py 64 0.363589 2 Br py
67 0.176957 2 Br py 62 0.136966 2 Br pz
65 0.136556 2 Br pz 58 -0.125044 2 Br py
20 -0.110750 1 Cd dxy 107 0.088914 2 Br fxxy
102 0.077734 2 Br fyyy 112 0.075492 2 Br fyyy
Vector 26 Occ=1.000000D+00 E=-5.546856D-01
MO Center= 1.0D+00, 3.9D-10, 5.9D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.500118 1 Cd s 60 -0.330627 2 Br px
63 -0.326246 2 Br px 3 -0.200834 1 Cd s
4 -0.183517 1 Cd s 66 -0.140271 2 Br px
19 -0.128898 1 Cd dxx 2 0.126057 1 Cd s
57 0.112766 2 Br px 52 -0.085229 2 Br s
Vector 27 Occ=1.000000D+00 E=-5.128752D-01
MO Center= 1.5D+00, -2.9D-11, -6.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.377097 2 Br pz 65 0.353158 2 Br pz
68 0.201428 2 Br pz 61 -0.141629 2 Br py
64 -0.132639 2 Br py 59 -0.113446 2 Br pz
21 -0.093813 1 Cd dxz 108 0.091503 2 Br fxxz
67 -0.075652 2 Br py 113 0.074715 2 Br fyyz
Vector 28 Occ=1.000000D+00 E=-4.235275D-01
MO Center= -9.7D-01, -3.4D-10, -4.4D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.171652 1 Cd s 3 -0.433092 1 Cd s
4 -0.377357 1 Cd s 6 0.286075 1 Cd s
2 0.259497 1 Cd s 63 0.188517 2 Br px
60 0.174012 2 Br px 13 -0.119252 1 Cd px
66 0.102882 2 Br px 36 -0.099209 1 Cd dzz
Vector 29 Occ=0.000000D+00 E=-2.524509D-01
MO Center= -1.0D+00, 5.9D-10, 1.5D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.537698 1 Cd py 17 0.484523 1 Cd py
8 -0.249579 1 Cd py 15 0.201948 1 Cd pz
18 0.181976 1 Cd pz 91 -0.111803 2 Br dxy
9 -0.093737 1 Cd pz 85 -0.091042 2 Br dxy
64 -0.069396 2 Br py 61 -0.063777 2 Br py
Vector 30 Occ=0.000000D+00 E=-2.483596D-01
MO Center= -1.1D+00, -2.1D-10, 3.0D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.542083 1 Cd pz 18 0.496137 1 Cd pz
9 -0.250885 1 Cd pz 14 -0.203595 1 Cd py
17 -0.186338 1 Cd py 8 0.094227 1 Cd py
92 -0.087825 2 Br dxz 62 -0.079734 2 Br pz
86 -0.077942 2 Br dxz 65 -0.067351 2 Br pz
Vector 31 Occ=0.000000D+00 E=-2.094964D-01
MO Center= -8.7D-01, -2.8D-10, -3.1D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.753626 1 Cd px 13 0.586132 1 Cd px
66 0.277911 2 Br px 6 0.274769 1 Cd s
7 -0.248089 1 Cd px 52 -0.207641 2 Br s
50 -0.196751 2 Br s 60 0.178827 2 Br px
51 -0.155687 2 Br s 53 0.132024 2 Br s
Vector 32 Occ=0.000000D+00 E=-1.405664D-01
MO Center= 9.1D-01, -1.1D-09, -8.9D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.673234 2 Br s 5 -1.536779 1 Cd s
90 -0.608922 2 Br dxx 51 -0.459941 2 Br s
16 -0.453487 1 Cd px 84 -0.443890 2 Br dxx
95 -0.414409 2 Br dzz 69 -0.362072 2 Br px
52 0.352090 2 Br s 93 -0.302864 2 Br dyy
Vector 33 Occ=0.000000D+00 E=-9.492414D-02
MO Center= 2.0D+00, -2.7D-09, -1.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.112112 2 Br py 71 0.417685 2 Br pz
61 -0.329824 2 Br py 91 0.226963 2 Br dxy
67 -0.223763 2 Br py 17 -0.174853 1 Cd py
14 -0.163841 1 Cd py 85 0.144870 2 Br dxy
62 -0.123875 2 Br pz 58 -0.089609 2 Br py
Vector 34 Occ=0.000000D+00 E=-9.292472D-02
MO Center= 2.5D+00, 3.2D-09, 1.4D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.204808 2 Br px 5 0.988537 1 Cd s
66 -0.548086 2 Br px 60 -0.450669 2 Br px
90 0.363135 2 Br dxx 16 -0.322791 1 Cd px
109 0.203170 2 Br fxyy 111 0.187441 2 Br fxzz
52 -0.177658 2 Br s 84 0.165750 2 Br dxx
Vector 35 Occ=0.000000D+00 E=-8.722573D-02
MO Center= 2.0D+00, -6.3D-10, -3.1D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.169507 2 Br pz 70 -0.439242 2 Br py
62 -0.393280 2 Br pz 68 -0.322162 2 Br pz
18 -0.189428 1 Cd pz 92 0.176971 2 Br dxz
15 -0.175055 1 Cd pz 61 0.147707 2 Br py
59 -0.125234 2 Br pz 67 0.120997 2 Br py
Vector 36 Occ=0.000000D+00 E=-6.537409D-02
MO Center= 1.5D+00, 8.3D-10, 1.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.077882 2 Br dyz 93 -0.471291 2 Br dyy
95 0.471297 2 Br dzz 88 0.193635 2 Br dyz
82 0.182951 2 Br dyz 76 -0.164219 2 Br dyz
35 0.111152 1 Cd dyz 110 -0.109917 2 Br fxyz
87 -0.084664 2 Br dyy 89 0.084667 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-6.525688D-02
MO Center= 1.3D+00, 1.6D-10, 1.9D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.085742 1 Cd s 94 0.915198 2 Br dyz
93 0.716841 2 Br dyy 53 -0.469692 2 Br s
6 -0.330203 1 Cd s 95 -0.329721 2 Br dzz
36 -0.231626 1 Cd dzz 87 0.214520 2 Br dyy
52 -0.205945 2 Br s 31 -0.178808 1 Cd dxx
Vector 38 Occ=0.000000D+00 E=-5.387017D-02
MO Center= 5.3D-01, -8.0D-09, -2.8D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.346966 2 Br dxy 17 0.692453 1 Cd py
92 0.505891 2 Br dxz 70 -0.374939 2 Br py
67 -0.361384 2 Br py 18 0.260070 1 Cd pz
85 0.244614 2 Br dxy 20 0.222556 1 Cd dxy
79 0.216787 2 Br dxy 114 0.209241 2 Br fyzz
Vector 39 Occ=0.000000D+00 E=-3.877204D-02
MO Center= 4.7D-01, 4.3D-09, -1.2D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.391932 2 Br dxz 18 0.747349 1 Cd pz
91 -0.522780 2 Br dxy 68 -0.387403 2 Br pz
71 -0.346694 2 Br pz 17 -0.280688 1 Cd py
62 -0.230822 2 Br pz 115 0.230941 2 Br fzzz
113 0.228147 2 Br fyyz 21 0.226998 1 Cd dxz
Vector 40 Occ=0.000000D+00 E=-3.581498D-02
MO Center= -1.0D+00, -1.7D-09, 9.3D-09, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.637896 1 Cd s 6 -2.460712 1 Cd s
53 0.928393 2 Br s 34 -0.775192 1 Cd dyy
36 -0.745051 1 Cd dzz 31 -0.727012 1 Cd dxx
13 -0.620186 1 Cd px 52 -0.553777 2 Br s
30 -0.522409 1 Cd dzz 25 -0.516227 1 Cd dxx
Vector 41 Occ=0.000000D+00 E= 1.550992D-03
MO Center= -4.8D-02, -3.3D-09, -2.0D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.586714 1 Cd s 16 2.973049 1 Cd px
53 -2.817461 2 Br s 69 1.952318 2 Br px
52 1.825505 2 Br s 66 1.783389 2 Br px
90 -1.305103 2 Br dxx 5 -0.822290 1 Cd s
109 -0.676041 2 Br fxyy 111 -0.675322 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 2.457405D-02
MO Center= -8.6D-01, 5.2D-09, 1.9D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.316984 1 Cd py 17 -1.251257 1 Cd py
67 0.863215 2 Br py 61 0.710257 2 Br py
15 0.494631 1 Cd pz 112 -0.485691 2 Br fyyy
114 -0.487300 2 Br fyzz 18 -0.469945 1 Cd pz
58 0.442300 2 Br py 107 -0.385179 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 2.876176D-02
MO Center= -7.8D-01, -6.8D-10, 1.8D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.328320 1 Cd pz 18 -1.238988 1 Cd pz
68 0.745134 2 Br pz 62 0.638323 2 Br pz
14 -0.498889 1 Cd py 17 0.465337 1 Cd py
113 -0.433677 2 Br fyyz 115 -0.434607 2 Br fzzz
59 0.397974 2 Br pz 92 0.342124 2 Br dxz
Vector 44 Occ=0.000000D+00 E= 6.849477D-02
MO Center= 1.2D+00, 1.0D-09, 6.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.839372 2 Br s 6 -4.017686 1 Cd s
69 -2.463197 2 Br px 95 -2.370902 2 Br dzz
93 -2.281730 2 Br dyy 52 1.819024 2 Br s
90 -1.372465 2 Br dxx 87 -1.162547 2 Br dyy
89 -1.132753 2 Br dzz 16 -1.115515 1 Cd px
Vector 45 Occ=0.000000D+00 E= 1.034393D-01
MO Center= 2.4D+00, -1.7D-09, 1.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.532363 2 Br s 52 2.796183 2 Br s
66 -2.732440 2 Br px 60 -2.012753 2 Br px
90 -1.916754 2 Br dxx 93 -1.477250 2 Br dyy
95 -1.475675 2 Br dzz 106 1.442524 2 Br fxxx
111 1.391822 2 Br fxzz 109 1.383863 2 Br fxyy
Vector 46 Occ=0.000000D+00 E= 1.125426D-01
MO Center= 1.7D+00, 1.7D-09, 6.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.402304 2 Br py 61 2.360846 2 Br py
107 -1.725577 2 Br fxxy 114 -1.680399 2 Br fyzz
112 -1.663203 2 Br fyyy 70 -1.550586 2 Br py
58 1.468424 2 Br py 68 1.277833 2 Br pz
64 -1.194458 2 Br py 102 -0.951480 2 Br fyyy
Vector 47 Occ=0.000000D+00 E= 1.244603D-01
MO Center= 1.7D+00, 3.3D-10, -6.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.481502 2 Br pz 62 2.478646 2 Br pz
108 -1.791474 2 Br fxxz 115 -1.756539 2 Br fzzz
113 -1.738612 2 Br fyyz 59 1.538203 2 Br pz
71 -1.525404 2 Br pz 67 -1.307579 2 Br py
65 -1.241487 2 Br pz 103 -0.995157 2 Br fyyz
Vector 48 Occ=0.000000D+00 E= 1.852995D-01
MO Center= 5.1D-01, 2.9D-09, 3.1D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 4.181224 2 Br px 60 1.988587 2 Br px
90 -1.934432 2 Br dxx 13 1.772185 1 Cd px
106 -1.780183 2 Br fxxx 111 -1.694690 2 Br fxzz
109 -1.591011 2 Br fxyy 57 1.181547 2 Br px
5 -1.151278 1 Cd s 63 -1.008062 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.114407D-01
MO Center= -8.7D-01, 7.5D-11, 6.6D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.433732 1 Cd dyz 34 -0.626575 1 Cd dyy
36 0.626610 1 Cd dzz 29 -0.495245 1 Cd dyz
110 -0.436521 2 Br fxyz 23 -0.383042 1 Cd dyz
88 -0.358029 2 Br dyz 28 0.216444 1 Cd dyy
30 -0.216436 1 Cd dzz 109 0.190740 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.117498D-01
MO Center= -8.6D-01, -1.4D-11, 9.7D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.249307 1 Cd dyz 34 0.783786 1 Cd dyy
36 -0.645512 1 Cd dzz 29 -0.431373 1 Cd dyz
66 0.374456 2 Br px 110 -0.374020 2 Br fxyz
109 -0.361998 2 Br fxyy 23 -0.333671 1 Cd dyz
88 -0.308268 2 Br dyz 30 0.262777 1 Cd dzz
Vector 51 Occ=0.000000D+00 E= 3.027330D-01
MO Center= -4.0D-01, -1.6D-09, -5.8D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.842461 1 Cd dxy 107 0.911233 2 Br fxxy
67 -0.807880 2 Br py 33 0.691989 1 Cd dxz
26 -0.565925 1 Cd dxy 91 0.527936 2 Br dxy
20 -0.461744 1 Cd dxy 61 -0.345956 2 Br py
108 0.342239 2 Br fxxz 17 0.337593 1 Cd py
Vector 52 Occ=0.000000D+00 E= 3.108047D-01
MO Center= -4.2D-01, 2.3D-10, -9.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.889607 1 Cd dxz 108 0.936429 2 Br fxxz
68 -0.856423 2 Br pz 92 0.772992 2 Br dxz
32 -0.709695 1 Cd dxy 27 -0.571545 1 Cd dxz
21 -0.463329 1 Cd dxz 62 -0.408605 2 Br pz
18 0.373181 1 Cd pz 107 -0.351703 2 Br fxxy
Vector 53 Occ=0.000000D+00 E= 3.264738D-01
MO Center= 1.5D+00, -7.9D-11, 6.5D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.700852 2 Br s 6 -1.421265 1 Cd s
88 1.322595 2 Br dyz 94 -1.222039 2 Br dyz
93 -1.141919 2 Br dyy 87 0.894118 2 Br dyy
16 -0.709753 1 Cd px 90 0.647844 2 Br dxx
69 -0.640556 2 Br px 89 -0.618307 2 Br dzz
Vector 54 Occ=0.000000D+00 E= 3.290814D-01
MO Center= 1.5D+00, 1.2D-10, 4.3D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.602038 2 Br dyz 94 -1.475803 2 Br dyz
87 -0.700481 2 Br dyy 89 0.700485 2 Br dzz
93 0.645280 2 Br dyy 95 -0.645295 2 Br dzz
35 0.386801 1 Cd dyz 110 -0.285682 2 Br fxyz
76 -0.255611 2 Br dyz 34 -0.169125 1 Cd dyy
Vector 55 Occ=0.000000D+00 E= 3.318888D-01
MO Center= 1.6D+00, 3.0D-11, 3.0D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.206565 2 Br dxy 85 2.046500 2 Br dxy
92 -0.828738 2 Br dxz 86 0.768621 2 Br dxz
107 -0.568335 2 Br fxxy 17 -0.423814 1 Cd py
73 -0.303446 2 Br dxy 32 -0.290651 1 Cd dxy
61 0.259259 2 Br py 70 0.259105 2 Br py
Vector 56 Occ=0.000000D+00 E= 3.550093D-01
MO Center= 1.6D+00, 3.3D-10, -9.3D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.113277 2 Br dxz 86 2.094661 2 Br dxz
91 0.793701 2 Br dxy 85 -0.786710 2 Br dxy
108 -0.492945 2 Br fxxz 18 -0.378695 1 Cd pz
74 -0.312975 2 Br dxz 62 0.246885 2 Br pz
71 0.247215 2 Br pz 107 0.185140 2 Br fxxy
Vector 57 Occ=0.000000D+00 E= 3.553669D-01
MO Center= 9.5D-01, -3.8D-10, 8.9D-10, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.168715 1 Cd s 53 -4.138485 2 Br s
52 2.301702 2 Br s 90 -2.264085 2 Br dxx
16 2.165278 1 Cd px 66 2.042120 2 Br px
69 1.694481 2 Br px 31 1.203891 1 Cd dxx
89 -1.029697 2 Br dzz 95 0.953954 2 Br dzz
Vector 58 Occ=0.000000D+00 E= 4.792878D-01
MO Center= 2.4D-01, 1.4D-10, 3.6D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.680136 2 Br s 5 -4.863278 1 Cd s
84 -2.863890 2 Br dxx 31 2.340732 1 Cd dxx
51 -2.252197 2 Br s 95 -2.028499 2 Br dzz
60 2.001761 2 Br px 93 -1.954506 2 Br dyy
66 1.875787 2 Br px 53 1.737586 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.015561D-01
MO Center= 1.6D+00, 1.7D-12, 8.4D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.176362 2 Br fyzz 113 1.345104 2 Br fyyz
112 -0.799029 2 Br fyyy 115 -0.252578 2 Br fzzz
104 -0.228873 2 Br fyzz 62 -0.208381 2 Br pz
68 -0.159494 2 Br pz 59 -0.102079 2 Br pz
105 0.099319 2 Br fzzz 33 0.085588 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 5.016745D-01
MO Center= 1.6D+00, -1.6D-11, 1.6D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.288146 2 Br fyyz 114 -1.047284 2 Br fyzz
115 -0.687097 2 Br fzzz 112 0.550318 2 Br fyyy
61 -0.213754 2 Br py 103 -0.181019 2 Br fyyz
104 0.174839 2 Br fyzz 67 -0.162519 2 Br py
58 -0.105090 2 Br py 105 0.092711 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.129886D-01
MO Center= 1.4D+00, 1.5D-10, 7.2D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.096221 2 Br fxyz 109 -1.353638 2 Br fxyy
111 1.353689 2 Br fxzz 35 0.416925 1 Cd dyz
100 -0.283885 2 Br fxyz 34 -0.182287 1 Cd dyy
36 0.182271 1 Cd dzz 99 0.124125 2 Br fxyy
101 -0.124104 2 Br fxzz 94 -0.120968 2 Br dyz
Vector 62 Occ=0.000000D+00 E= 5.133264D-01
MO Center= 1.4D+00, 1.4D-10, 8.0D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.691121 2 Br fxyz 109 1.920011 2 Br fxyy
111 -1.157680 2 Br fxzz 52 -1.018500 2 Br s
5 0.610280 1 Cd s 66 -0.558307 2 Br px
60 -0.472231 2 Br px 90 0.372827 2 Br dxx
35 0.362451 1 Cd dyz 36 -0.330082 1 Cd dzz
Vector 63 Occ=0.000000D+00 E= 6.270616D-01
MO Center= 1.0D+00, 2.2D-09, 8.3D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549644 2 Br fxxy 61 -2.295282 2 Br py
32 -1.469611 1 Cd dxy 108 1.333173 2 Br fxxz
58 -1.201014 2 Br py 91 -1.165265 2 Br dxy
62 -0.862063 2 Br pz 104 0.677890 2 Br fyzz
102 0.661543 2 Br fyyy 64 0.567883 2 Br py
Vector 64 Occ=0.000000D+00 E= 6.449901D-01
MO Center= 1.1D+00, -7.8D-10, 2.0D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.653872 2 Br fxxz 62 -2.461078 2 Br pz
33 -1.429355 1 Cd dxz 107 -1.372315 2 Br fxxy
59 -1.285221 2 Br pz 92 -1.148404 2 Br dxz
61 0.924324 2 Br py 105 0.724480 2 Br fzzz
103 0.707581 2 Br fyyz 68 -0.637396 2 Br pz
Vector 65 Occ=0.000000D+00 E= 6.653601D-01
MO Center= 1.8D+00, -7.5D-09, -6.3D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 18.409068 2 Br s 5 -6.370962 1 Cd s
51 -5.777382 2 Br s 53 5.689456 2 Br s
90 -4.551800 2 Br dxx 87 -4.452049 2 Br dyy
89 -4.457187 2 Br dzz 84 -4.284666 2 Br dxx
93 -4.011622 2 Br dyy 95 -4.013210 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 6.863449D-01
MO Center= 1.6D+00, 5.6D-09, 2.1D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 8.945002 2 Br py 114 -4.974766 2 Br fyzz
112 -4.928236 2 Br fyyy 58 4.684219 2 Br py
67 4.399435 2 Br py 107 -4.110612 2 Br fxxy
62 3.359541 2 Br pz 97 -2.600031 2 Br fxxy
102 -2.566418 2 Br fyyy 104 -2.577008 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 7.099186D-01
MO Center= 1.6D+00, -2.4D-10, 6.0D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.114242 2 Br pz 115 -4.989488 2 Br fzzz
113 -4.945037 2 Br fyyz 59 4.779118 2 Br pz
68 4.365408 2 Br pz 108 -4.101642 2 Br fxxz
61 -3.423099 2 Br py 98 -2.639459 2 Br fxxz
103 -2.604673 2 Br fyyz 105 -2.616477 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 7.192023D-01
MO Center= 1.4D+00, 2.9D-10, 4.0D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 9.370645 2 Br px 111 -5.862407 2 Br fxzz
109 -5.732080 2 Br fxyy 66 5.199104 2 Br px
106 -4.997878 2 Br fxxx 57 4.919431 2 Br px
99 -2.732183 2 Br fxyy 101 -2.733681 2 Br fxzz
96 -2.677714 2 Br fxxx 63 -2.585110 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.787662D-01
MO Center= -3.5D-01, 1.7D-10, 3.5D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.901780 1 Cd s 53 3.851412 2 Br s
6 -3.010092 1 Cd s 5 -1.654188 1 Cd s
36 1.449691 1 Cd dzz 34 1.442177 1 Cd dyy
52 1.357958 2 Br s 60 1.327135 2 Br px
93 -1.321625 2 Br dyy 95 -1.325561 2 Br dzz
Vector 70 Occ=0.000000D+00 E= 8.692206D-01
MO Center= 2.2D-01, 8.1D-10, 8.0D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.874771 1 Cd s 31 -5.037881 1 Cd dxx
4 -3.943320 1 Cd s 66 -3.696334 2 Br px
13 -2.892238 1 Cd px 90 2.628894 2 Br dxx
34 -2.522406 1 Cd dyy 36 -2.518194 1 Cd dzz
111 2.054258 2 Br fxzz 109 1.978694 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 1.309346D+00
MO Center= 2.1D-01, 1.2D-11, 5.3D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 58.941663 1 Cd s 52 -43.222680 2 Br s
34 -16.079020 1 Cd dyy 36 -16.080183 1 Cd dzz
31 -15.920798 1 Cd dxx 84 12.888052 2 Br dxx
51 12.776823 2 Br s 87 12.288001 2 Br dyy
89 12.291282 2 Br dzz 28 -8.007450 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.556974D+00
MO Center= -9.0D-01, 4.1D-10, 1.4D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.255897 1 Cd py 14 -1.467016 1 Cd py
61 -1.227895 2 Br py 8 -1.100901 1 Cd py
12 0.847268 1 Cd pz 97 0.792194 2 Br fxxy
58 -0.704259 2 Br py 79 -0.681819 2 Br dxy
85 0.640804 2 Br dxy 15 -0.550981 1 Cd pz
Vector 73 Occ=0.000000D+00 E= 1.560855D+00
MO Center= -1.0D+00, -8.6D-11, 1.4D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.320291 1 Cd pz 15 -1.518121 1 Cd pz
62 -1.178629 2 Br pz 9 -1.129504 1 Cd pz
11 -0.871454 1 Cd py 59 -0.676917 2 Br pz
98 0.656906 2 Br fxxz 14 0.570175 1 Cd py
18 0.543327 1 Cd pz 80 -0.470621 2 Br dxz
Vector 74 Occ=0.000000D+00 E= 1.568329D+00
MO Center= -1.7D-01, -3.3D-10, -5.0D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 56.772232 1 Cd s 52 48.352206 2 Br s
31 -16.248450 1 Cd dxx 34 -15.307946 1 Cd dyy
36 -15.305323 1 Cd dzz 51 -14.680907 2 Br s
87 -14.089999 2 Br dyy 89 -13.983875 2 Br dzz
84 -13.603619 2 Br dxx 53 9.065027 2 Br s
Vector 75 Occ=0.000000D+00 E= 1.616481D+00
MO Center= 1.5D+00, -1.0D-10, -6.4D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.097374 1 Cd s 82 -1.752484 2 Br dyz
88 1.747861 2 Br dyz 81 -1.159734 2 Br dyy
36 -1.134501 1 Cd dzz 34 -1.124399 1 Cd dyy
87 1.042959 2 Br dyy 31 -0.987670 1 Cd dxx
89 -0.955882 2 Br dzz 60 0.867567 2 Br px
Vector 76 Occ=0.000000D+00 E= 1.618151D+00
MO Center= 1.5D+00, -1.2D-10, -1.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.035222 2 Br dyz 88 -2.028840 2 Br dyz
81 -0.889834 2 Br dyy 83 0.889843 2 Br dzz
87 0.887029 2 Br dyy 89 -0.887068 2 Br dzz
94 0.834275 2 Br dyz 100 -0.626213 2 Br fxyz
76 -0.592164 2 Br dyz 110 0.397660 2 Br fxyz
Vector 77 Occ=0.000000D+00 E= 1.623203D+00
MO Center= 1.2D+00, -1.8D-09, -7.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.447316 2 Br dxy 79 2.389214 2 Br dxy
91 0.999033 2 Br dxy 86 -0.919159 2 Br dxz
80 0.897338 2 Br dxz 11 0.763130 1 Cd py
107 0.707203 2 Br fxxy 61 -0.701646 2 Br py
73 -0.688993 2 Br dxy 14 -0.549108 1 Cd py
Vector 78 Occ=0.000000D+00 E= 1.650889D+00
MO Center= 1.3D+00, 9.3D-11, -1.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.427048 2 Br dxz 80 2.389010 2 Br dxz
92 0.991976 2 Br dxz 85 0.911547 2 Br dxy
79 -0.897260 2 Br dxy 108 0.693725 2 Br fxxz
74 -0.689414 2 Br dxz 103 0.682852 2 Br fyyz
98 -0.626310 2 Br fxxz 62 -0.587939 2 Br pz
Vector 79 Occ=0.000000D+00 E= 1.661182D+00
MO Center= 1.6D+00, -2.4D-10, 1.1D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.063672 2 Br fyyz 113 -2.068667 2 Br fyyz
104 -1.441276 2 Br fyzz 114 1.040881 2 Br fyzz
105 -0.935903 2 Br fzzz 102 0.707646 2 Br fyyy
115 0.660137 2 Br fzzz 107 0.430110 2 Br fxxy
97 -0.424605 2 Br fxxy 112 -0.425271 2 Br fyyy
Vector 80 Occ=0.000000D+00 E= 1.661917D+00
MO Center= 1.6D+00, 4.4D-11, 2.5D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.936083 2 Br fyzz 114 -2.008408 2 Br fyzz
103 1.656420 2 Br fyyz 113 -1.115384 2 Br fyyz
102 -1.011570 2 Br fyyy 112 0.684570 2 Br fyyy
86 0.588524 2 Br dxz 80 -0.567567 2 Br dxz
105 -0.464618 2 Br fzzz 115 0.331530 2 Br fzzz
Vector 81 Occ=0.000000D+00 E= 1.668768D+00
MO Center= 1.6D+00, 9.9D-10, -9.5D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.630829 2 Br fxyz 99 2.540893 2 Br fxyy
110 -2.491102 2 Br fxyz 101 -1.610727 2 Br fxzz
109 -1.586250 2 Br fxyy 111 1.262166 2 Br fxzz
60 -0.669378 2 Br px 52 -0.637627 2 Br s
84 0.385500 2 Br dxx 57 -0.371661 2 Br px
Vector 82 Occ=0.000000D+00 E= 1.670826D+00
MO Center= 1.6D+00, 4.3D-10, 1.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.194547 2 Br fxyz 110 -2.877930 2 Br fxyz
99 -1.834195 2 Br fxyy 101 1.834170 2 Br fxzz
109 1.258459 2 Br fxyy 111 -1.258452 2 Br fxzz
82 0.304068 2 Br dyz 88 -0.303095 2 Br dyz
81 -0.132963 2 Br dyy 83 0.132962 2 Br dzz
Vector 83 Occ=0.000000D+00 E= 1.707416D+00
MO Center= 1.3D+00, 4.4D-09, 3.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.318518 2 Br s 60 -6.410837 2 Br px
89 -4.413097 2 Br dzz 87 -4.040166 2 Br dyy
57 -3.656508 2 Br px 51 -3.535728 2 Br s
101 2.355592 2 Br fxzz 63 2.083318 2 Br px
90 -2.067925 2 Br dxx 78 -1.990722 2 Br dxx
Vector 84 Occ=0.000000D+00 E= 1.724284D+00
MO Center= 1.6D+00, -5.5D-09, -2.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.951064 2 Br fxxy 107 -2.942367 2 Br fxxy
104 -1.432118 2 Br fyzz 61 1.276950 2 Br py
98 1.108357 2 Br fxxz 108 -1.105094 2 Br fxxz
102 -1.094422 2 Br fyyy 85 -0.750649 2 Br dxy
58 0.731106 2 Br py 91 0.679360 2 Br dxy
Vector 85 Occ=0.000000D+00 E= 1.755288D+00
MO Center= 1.6D+00, 6.2D-10, -1.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.986935 2 Br fxxz 108 -2.926644 2 Br fxxz
62 1.247383 2 Br pz 105 -1.232676 2 Br fzzz
97 -1.121831 2 Br fxxy 107 1.099184 2 Br fxxy
103 -0.998284 2 Br fyyz 104 0.768207 2 Br fyzz
86 -0.734299 2 Br dxz 59 0.719860 2 Br pz
Vector 86 Occ=0.000000D+00 E= 1.835760D+00
MO Center= 7.4D-01, 3.6D-09, 4.4D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 38.878340 1 Cd s 34 -10.269153 1 Cd dyy
36 -10.269157 1 Cd dzz 31 -8.926661 1 Cd dxx
25 -5.252497 1 Cd dxx 28 -5.074756 1 Cd dyy
30 -5.094188 1 Cd dzz 4 -3.940079 1 Cd s
13 2.757757 1 Cd px 52 -2.704903 2 Br s
Vector 87 Occ=0.000000D+00 E= 1.908613D+00
MO Center= 3.7D-01, 6.3D-09, 6.5D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 52.174379 1 Cd s 34 -13.990674 1 Cd dyy
36 -13.994579 1 Cd dzz 52 13.989799 2 Br s
31 -13.915790 1 Cd dxx 60 -10.277817 2 Br px
28 -7.213439 1 Cd dyy 30 -7.194191 1 Cd dzz
25 -6.873818 1 Cd dxx 57 -5.917419 2 Br px
Vector 88 Occ=0.000000D+00 E= 1.983338D+00
MO Center= 1.4D+00, 1.0D-08, 3.8D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.461416 2 Br py 58 13.459291 2 Br py
62 8.811835 2 Br pz 64 -7.909753 2 Br py
112 -7.619325 2 Br fyyy 114 -7.627694 2 Br fyzz
107 -7.420664 2 Br fxxy 97 -6.772776 2 Br fxxy
102 -6.509109 2 Br fyyy 104 -6.489374 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.009976D+00
MO Center= 1.3D+00, -2.2D-09, 5.5D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.312226 2 Br pz 59 13.370398 2 Br pz
61 -8.755793 2 Br py 65 -7.845902 2 Br pz
113 -7.532931 2 Br fyyz 115 -7.540661 2 Br fzzz
108 -7.346362 2 Br fxxz 98 -6.757714 2 Br fxxz
103 -6.486325 2 Br fyyz 105 -6.467299 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.072629D+00
MO Center= -1.1D+00, 9.7D-11, 1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.218741 1 Cd dyz 23 -1.505815 1 Cd dyz
35 -1.079793 1 Cd dyz 28 -0.941434 1 Cd dyy
30 0.941611 1 Cd dzz 22 0.639003 1 Cd dyy
24 -0.638983 1 Cd dzz 34 0.458374 1 Cd dyy
36 -0.458045 1 Cd dzz 110 -0.437657 2 Br fxyz
Vector 91 Occ=0.000000D+00 E= 2.072646D+00
MO Center= -1.1D+00, 7.7D-11, 8.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.882917 1 Cd dyz 23 -1.277884 1 Cd dyz
28 1.115404 1 Cd dyy 30 -1.103195 1 Cd dzz
35 -0.916403 1 Cd dyz 22 -0.752155 1 Cd dyy
24 0.753548 1 Cd dzz 36 0.551212 1 Cd dzz
34 -0.528564 1 Cd dyy 110 -0.372507 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.116715D+00
MO Center= 6.0D-01, -8.0D-08, -8.0D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 32.647709 1 Cd s 60 21.844797 2 Br px
52 15.332863 2 Br s 57 12.547609 2 Br px
31 -9.149560 1 Cd dxx 34 -8.434262 1 Cd dyy
36 -8.429577 1 Cd dzz 63 -7.470727 2 Br px
106 -7.489487 2 Br fxxx 109 -7.284947 2 Br fxyy
Vector 93 Occ=0.000000D+00 E= 2.159876D+00
MO Center= -9.8D-01, 6.8D-08, 2.6D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.641878 2 Br py 58 3.236424 2 Br py
26 2.794570 1 Cd dxy 62 2.118981 2 Br pz
112 -2.027440 2 Br fyyy 114 -2.028780 2 Br fyzz
64 -1.933739 2 Br py 20 -1.810374 1 Cd dxy
97 -1.678549 2 Br fxxy 32 -1.652367 1 Cd dxy
Vector 94 Occ=0.000000D+00 E= 2.163009D+00
MO Center= -9.3D-01, -1.1D-08, 3.0D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.547545 2 Br pz 59 3.754281 2 Br pz
27 2.771597 1 Cd dxz 61 -2.459141 2 Br py
113 -2.313237 2 Br fyyz 115 -2.314766 2 Br fzzz
65 -2.233884 2 Br pz 98 -1.946142 2 Br fxxz
108 -1.835250 2 Br fxxz 21 -1.793976 1 Cd dxz
Vector 95 Occ=0.000000D+00 E= 2.339694D+00
MO Center= -6.1D-01, 9.8D-09, 9.8D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.424994 1 Cd s 60 10.010394 2 Br px
57 5.631103 2 Br px 34 -4.938799 1 Cd dyy
36 -4.938647 1 Cd dzz 25 -3.907465 1 Cd dxx
106 -3.537285 2 Br fxxx 99 -3.286897 2 Br fxyy
101 -3.296968 2 Br fxzz 63 -3.186005 2 Br px
Vector 96 Occ=0.000000D+00 E= 2.360182D+00
MO Center= -1.2D+00, 1.9D-11, 2.0D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.097012 1 Cd fyyz 45 -1.107230 1 Cd fyzz
46 -0.697809 1 Cd fzzz 43 0.372203 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.360182D+00
MO Center= -1.2D+00, 1.4D-11, 2.6D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.095264 1 Cd fyzz 44 1.111806 1 Cd fyyz
43 -0.699559 1 Cd fyyy 46 -0.367628 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.361705D+00
MO Center= -1.2D+00, -2.1D-11, -7.4D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.850708 1 Cd fxyz 40 1.704627 1 Cd fxyy
42 -1.695059 1 Cd fxzz 111 -0.107334 2 Br fxzz
99 -0.106234 2 Br fxyy 100 -0.098892 2 Br fxyz
110 0.098206 2 Br fxyz 101 0.075328 2 Br fxzz
109 0.072998 2 Br fxyy 60 0.053845 2 Br px
Vector 99 Occ=0.000000D+00 E= 2.361705D+00
MO Center= -1.2D+00, -1.3D-11, -2.0D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.399707 1 Cd fxyz 40 -0.924298 1 Cd fxyy
42 0.926438 1 Cd fxzz 100 -0.181433 2 Br fxyz
110 0.180242 2 Br fxyz 101 -0.052814 2 Br fxzz
109 -0.052881 2 Br fxyy 99 0.045901 2 Br fxyy
111 0.045201 2 Br fxzz 29 -0.043170 1 Cd dyz
Vector 100 Occ=0.000000D+00 E= 2.387409D+00
MO Center= -1.1D+00, -3.6D-09, -1.3D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.267174 1 Cd fxxy 61 1.877389 2 Br py
107 -1.198659 2 Br fxxy 58 1.086345 2 Br py
39 0.851504 1 Cd fxxz 62 0.705108 2 Br pz
64 -0.659406 2 Br py 102 -0.601428 2 Br fyyy
104 -0.603324 2 Br fyzz 45 -0.566860 1 Cd fyzz
Vector 101 Occ=0.000000D+00 E= 2.388853D+00
MO Center= -1.1D+00, 5.9D-10, -1.6D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.265024 1 Cd fxxz 62 2.042317 2 Br pz
108 -1.261554 2 Br fxxz 59 1.180663 2 Br pz
38 -0.850697 1 Cd fxxy 61 -0.767054 2 Br py
65 -0.713740 2 Br pz 103 -0.652178 2 Br fyyz
105 -0.654222 2 Br fzzz 46 -0.563195 1 Cd fzzz
Vector 102 Occ=0.000000D+00 E= 2.491573D+00
MO Center= -8.0D-01, -1.5D-09, -1.5D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 6.690896 2 Br px 52 4.661930 2 Br s
57 3.762340 2 Br px 106 -2.984556 2 Br fxxx
101 -2.414645 2 Br fxzz 99 -2.402063 2 Br fxyy
5 -2.088299 1 Cd s 63 -2.054977 2 Br px
51 -1.691885 2 Br s 87 -1.594230 2 Br dyy
Vector 103 Occ=0.000000D+00 E= 3.544461D+00
MO Center= -1.2D+00, 4.8D-10, 4.7D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 26.821962 1 Cd s 4 16.696436 1 Cd s
3 -6.539583 1 Cd s 25 -6.441440 1 Cd dxx
34 -6.407108 1 Cd dyy 36 -6.406873 1 Cd dzz
28 -6.223293 1 Cd dyy 30 -6.223696 1 Cd dzz
52 6.034610 2 Br s 31 -5.958120 1 Cd dxx
Vector 104 Occ=0.000000D+00 E= 4.009592D+00
MO Center= 1.3D+00, -7.7D-11, -1.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.868247 2 Br px 5 -7.498431 1 Cd s
51 -6.716023 2 Br s 49 6.162540 2 Br s
57 4.718621 2 Br px 50 4.682380 2 Br s
52 4.439171 2 Br s 96 -3.331097 2 Br fxxx
99 -3.215191 2 Br fxyy 101 -3.219058 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 4.077673D+00
MO Center= 1.6D+00, -3.3D-11, -1.3D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.625259 2 Br py 58 19.598647 2 Br py
62 13.755467 2 Br pz 97 -13.211065 2 Br fxxy
102 -13.194559 2 Br fyyy 104 -13.202384 2 Br fyzz
107 -9.086002 2 Br fxxy 112 -9.109331 2 Br fyyy
114 -9.104755 2 Br fyzz 64 -8.499752 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.115172D+00
MO Center= 1.6D+00, -6.0D-11, 1.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.505137 2 Br pz 59 19.531100 2 Br pz
61 -13.710357 2 Br py 98 -13.171418 2 Br fxxz
103 -13.159067 2 Br fyyz 105 -13.167016 2 Br fzzz
108 -9.050881 2 Br fxxz 113 -9.071175 2 Br fyyz
115 -9.066400 2 Br fzzz 65 -8.460942 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.181694D+00
MO Center= 1.8D+00, -4.0D-10, -5.6D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 40.708627 2 Br px 57 21.850730 2 Br px
99 -14.544830 2 Br fxyy 101 -14.556947 2 Br fxzz
96 -14.439827 2 Br fxxx 106 -10.613508 2 Br fxxx
109 -10.337204 2 Br fxyy 111 -10.329677 2 Br fxzz
63 -9.669720 2 Br px 5 6.528298 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.173770D+00
MO Center= -1.2D+00, 2.6D-10, 9.9D-11, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.196411 1 Cd fxxy 43 -2.188981 1 Cd fyyy
45 -2.189030 1 Cd fyzz 11 2.041204 1 Cd py
8 1.741398 1 Cd py 61 0.877429 2 Br py
39 -0.824923 1 Cd fxxz 44 -0.822069 1 Cd fyyz
46 -0.822160 1 Cd fzzz 14 -0.809096 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.174805D+00
MO Center= -1.2D+00, -4.3D-11, 1.2D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.196412 1 Cd fxxz 44 -2.188973 1 Cd fyyz
46 -2.189021 1 Cd fzzz 12 2.041395 1 Cd pz
9 1.741303 1 Cd pz 62 0.883115 2 Br pz
38 0.824924 1 Cd fxxy 43 0.822120 1 Cd fyyy
45 0.822211 1 Cd fyzz 15 -0.809233 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.356496D+00
MO Center= -1.1D+00, 4.2D-11, 4.4D-11, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.356195 1 Cd s 34 -2.697711 1 Cd dyy
36 -2.697628 1 Cd dzz 10 -2.531139 1 Cd px
37 2.400289 1 Cd fxxx 40 2.375530 1 Cd fxyy
42 2.375627 1 Cd fxzz 31 -2.179520 1 Cd dxx
7 -1.785131 1 Cd px 25 -1.734194 1 Cd dxx
Vector 111 Occ=0.000000D+00 E= 9.053055D+00
MO Center= 1.6D+00, -7.4D-12, -7.5D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.304961 2 Br s 52 41.464581 2 Br s
49 35.961994 2 Br s 51 -20.737372 2 Br s
84 -18.467391 2 Br dxx 87 -18.399638 2 Br dyy
89 -18.397081 2 Br dzz 78 -13.228064 2 Br dxx
81 -13.274462 2 Br dyy 83 -13.276858 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.054624D+01
MO Center= -1.2D+00, -8.6D-12, -8.7D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.745861 1 Cd s 5 16.767549 1 Cd s
19 -15.475191 1 Cd dxx 22 -15.506925 1 Cd dyy
24 -15.506929 1 Cd dzz 2 -13.887279 1 Cd s
25 -5.783096 1 Cd dxx 28 -5.679527 1 Cd dyy
30 -5.679531 1 Cd dzz 3 4.085368 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.976275D+01
MO Center= -1.2D+00, -7.0D-13, -6.9D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.580489 1 Cd s 2 -13.962589 1 Cd s
5 11.437411 1 Cd s 19 -10.669614 1 Cd dxx
22 -10.682955 1 Cd dyy 24 -10.682953 1 Cd dzz
3 6.499262 1 Cd s 1 4.402382 1 Cd s
25 -3.560505 1 Cd dxx 28 -3.512300 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738087D+01
MO Center= 1.6D+00, -2.1D-14, -2.3D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.577280 2 Br s 72 -15.974399 2 Br dxx
75 -15.973656 2 Br dyy 77 -15.973659 2 Br dzz
48 15.311284 2 Br s 51 13.115490 2 Br s
50 5.252082 2 Br s 78 -4.091704 2 Br dxx
81 -4.096078 2 Br dyy 83 -4.096080 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.191058D+02
MO Center= -1.2D+00, -3.1D-14, -3.0D-14, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.172264 1 Cd s 2 -6.069255 1 Cd s
19 -3.926130 1 Cd dxx 22 -3.930553 1 Cd dyy
24 -3.930553 1 Cd dzz 5 3.811235 1 Cd s
1 3.384350 1 Cd s 3 2.737309 1 Cd s
25 -1.228475 1 Cd dxx 28 -1.212333 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813239D+02
MO Center= 1.6D+00, -1.8D-16, -1.3D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000676 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.210873D+01
MO Center= 1.6D+00, -1.1D-13, -5.1D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968801 2 Br s 49 -0.061373 2 Br s
52 -0.041163 2 Br s 50 -0.032343 2 Br s
72 0.030899 2 Br dxx 75 0.030957 2 Br dyy
77 0.030888 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.602388D+01
MO Center= 1.6D+00, -2.4D-13, -9.1D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936290 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.602059D+01
MO Center= 1.6D+00, 1.2D-14, 1.1D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000224 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.601916D+01
MO Center= 1.6D+00, 8.1D-14, -2.2D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936287 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.692134D+00
MO Center= 1.6D+00, -2.8D-12, -1.7D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938854 2 Br s 51 0.062007 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.569756D+00
MO Center= 1.6D+00, -3.9D-13, -3.6D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940687 2 Br py 59 0.353302 2 Br pz
61 0.057664 2 Br py 64 0.036018 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.558395D+00
MO Center= 1.6D+00, 8.9D-13, 3.9D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.008105 2 Br px 60 0.067044 2 Br px
63 0.036115 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.553382D+00
MO Center= 1.6D+00, -9.3D-13, -4.1D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939539 2 Br pz 58 -0.352871 2 Br py
62 0.054897 2 Br pz 65 0.035802 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.227000D+00
MO Center= -1.2D+00, -1.3D-11, -1.4D-11, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932423 1 Cd s 2 -0.736090 1 Cd s
4 0.421763 1 Cd s 1 0.205430 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.776375D+00
MO Center= -1.2D+00, 2.4D-13, -4.9D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823941 1 Cd py 9 0.309454 1 Cd pz
11 0.147493 1 Cd py 12 0.055395 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.775772D+00
MO Center= -1.2D+00, -9.4D-12, -3.4D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.824018 1 Cd pz 8 -0.309483 1 Cd py
12 0.147457 1 Cd pz 11 -0.055382 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.775666D+00
MO Center= -1.2D+00, -3.4D-12, -4.5D-12, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.879728 1 Cd px 10 0.156658 1 Cd px
72 0.033171 2 Br dxx 75 -0.029636 2 Br dyy
Vector 14 Occ=1.000000D+00 E=-2.770211D+00
MO Center= 1.6D+00, -6.5D-14, -3.0D-14, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.853390 2 Br dyz 75 0.793816 2 Br dyy
72 -0.611494 2 Br dxx 77 -0.182028 2 Br dzz
82 0.072656 2 Br dyz 81 0.065524 2 Br dyy
78 -0.054602 2 Br dxx 7 0.033561 1 Cd px
Vector 15 Occ=1.000000D+00 E=-2.768717D+00
MO Center= 1.6D+00, 2.2D-12, 8.3D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.568107 2 Br dxy 74 0.588947 2 Br dxz
79 0.134195 2 Br dxy 80 0.050401 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.765193D+00
MO Center= 1.6D+00, -4.4D-14, -9.1D-14, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.260992 2 Br dyz 75 -0.551378 2 Br dyy
77 0.551378 2 Br dzz 82 0.107764 2 Br dyz
81 -0.047120 2 Br dyy 83 0.047120 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.757363D+00
MO Center= 1.6D+00, 2.4D-13, 4.0D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567975 2 Br dxz 73 -0.588898 2 Br dxy
80 0.134245 2 Br dxz 79 -0.050419 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.757042D+00
MO Center= 1.6D+00, 2.1D-13, 6.6D-14, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.773352 2 Br dzz 72 0.748303 2 Br dxx
76 0.698241 2 Br dyz 83 -0.067102 2 Br dzz
78 0.063281 2 Br dxx 82 0.059596 2 Br dyz
75 0.025080 2 Br dyy
Vector 19 Occ=1.000000D+00 E=-9.299695D-01
MO Center= 1.5D+00, -5.3D-11, -4.9D-11, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.639968 2 Br s 52 0.387151 2 Br s
51 0.288302 2 Br s 5 0.093789 1 Cd s
87 -0.044965 2 Br dyy 53 0.040809 2 Br s
49 -0.040294 2 Br s 89 -0.037444 2 Br dzz
19 0.035925 1 Cd dxx 95 -0.029916 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-6.932351D-01
MO Center= -1.0D+00, -1.9D-10, -1.7D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.632070 1 Cd dxx 25 0.353534 1 Cd dxx
22 -0.348877 1 Cd dyy 24 -0.288295 1 Cd dzz
28 -0.205792 1 Cd dyy 30 -0.171271 1 Cd dzz
31 0.133734 1 Cd dxx 34 -0.098517 1 Cd dyy
52 -0.084913 2 Br s 36 -0.084182 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.907340D-01
MO Center= -1.1D+00, 3.9D-10, 1.5D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.050700 1 Cd dxy 26 0.598363 1 Cd dxy
21 0.394620 1 Cd dxz 32 0.249660 1 Cd dxy
27 0.224732 1 Cd dxz 33 0.093767 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.900763D-01
MO Center= -1.1D+00, -2.2D-11, 2.0D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.051012 1 Cd dxz 27 0.598424 1 Cd dxz
20 -0.394737 1 Cd dxy 33 0.248775 1 Cd dxz
26 -0.224755 1 Cd dxy 32 -0.093435 1 Cd dxy
Vector 23 Occ=1.000000D+00 E=-6.894761D-01
MO Center= -1.2D+00, -5.6D-11, -3.6D-11, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.848886 1 Cd dyz 29 0.483711 1 Cd dyz
22 -0.371102 1 Cd dyy 24 0.371097 1 Cd dzz
28 -0.211461 1 Cd dyy 30 0.211458 1 Cd dzz
35 0.200124 1 Cd dyz 34 -0.087487 1 Cd dyy
36 0.087485 1 Cd dzz
Vector 24 Occ=1.000000D+00 E=-6.894573D-01
MO Center= -1.2D+00, -1.9D-12, -3.0D-11, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.740304 1 Cd dyz 24 -0.446035 1 Cd dzz
29 0.421837 1 Cd dyz 22 0.400684 1 Cd dyy
30 -0.254585 1 Cd dzz 28 0.227890 1 Cd dyy
35 0.174528 1 Cd dyz 36 -0.106277 1 Cd dzz
34 0.093339 1 Cd dyy 19 0.045171 1 Cd dxx
Vector 25 Occ=1.000000D+00 E=-5.329032D-01
MO Center= 9.9D-01, 6.2D-10, 6.9D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.466730 1 Cd s 60 -0.344977 2 Br px
63 -0.316938 2 Br px 3 -0.207109 1 Cd s
4 -0.165195 1 Cd s 66 -0.149856 2 Br px
2 0.126889 1 Cd s 19 -0.126015 1 Cd dxx
57 0.101023 2 Br px 52 -0.098357 2 Br s
Vector 26 Occ=1.000000D+00 E=-4.967867D-01
MO Center= 1.5D+00, -1.3D-11, -6.9D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.385150 2 Br pz 65 0.349284 2 Br pz
68 0.211851 2 Br pz 61 -0.144653 2 Br py
64 -0.131184 2 Br py 59 -0.107684 2 Br pz
21 -0.094206 1 Cd dxz 108 0.093511 2 Br fxxz
67 -0.079567 2 Br py 115 0.063055 2 Br fzzz
Vector 27 Occ=0.000000D+00 E=-4.879642D-01
MO Center= 1.5D+00, 3.7D-11, 2.1D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.397406 2 Br py 64 0.352026 2 Br py
67 0.215969 2 Br py 62 0.149258 2 Br pz
65 0.132213 2 Br pz 58 -0.103433 2 Br py
107 0.094940 2 Br fxxy 20 -0.093589 1 Cd dxy
68 0.081114 2 Br pz 114 0.062204 2 Br fyzz
Vector 28 Occ=0.000000D+00 E=-3.923354D-01
MO Center= -8.8D-01, -5.6D-10, -5.6D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.016692 1 Cd s 3 -0.436295 1 Cd s
4 -0.327009 1 Cd s 6 0.320773 1 Cd s
2 0.258996 1 Cd s 63 0.194392 2 Br px
60 0.190164 2 Br px 66 0.116040 2 Br px
52 -0.090590 2 Br s 13 -0.086412 1 Cd px
Vector 29 Occ=0.000000D+00 E=-2.257765D-01
MO Center= -9.8D-01, 1.0D-09, 3.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.527465 1 Cd py 17 0.479852 1 Cd py
8 -0.247893 1 Cd py 15 0.198105 1 Cd pz
18 0.180223 1 Cd pz 91 -0.144525 2 Br dxy
9 -0.093104 1 Cd pz 64 -0.081263 2 Br py
61 -0.074606 2 Br py 85 -0.071852 2 Br dxy
Vector 30 Occ=0.000000D+00 E=-2.244727D-01
MO Center= -9.8D-01, -2.2D-10, 4.4D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.523258 1 Cd pz 18 0.480391 1 Cd pz
9 -0.247478 1 Cd pz 14 -0.196525 1 Cd py
17 -0.180425 1 Cd py 92 -0.147084 2 Br dxz
8 0.092948 1 Cd py 65 -0.080436 2 Br pz
86 -0.076063 2 Br dxz 62 -0.067941 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.832572D-01
MO Center= -6.6D-01, -5.0D-10, -5.4D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.651712 1 Cd px 13 0.556107 1 Cd px
53 0.442214 2 Br s 7 -0.242460 1 Cd px
50 -0.225052 2 Br s 51 -0.197058 2 Br s
52 -0.197939 2 Br s 6 0.168336 1 Cd s
66 0.167303 2 Br px 5 -0.135659 1 Cd s
Vector 32 Occ=0.000000D+00 E=-1.234825D-01
MO Center= 8.3D-01, 4.7D-10, -1.6D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.842776 2 Br s 5 -1.489070 1 Cd s
90 -0.656277 2 Br dxx 16 -0.505752 1 Cd px
51 -0.478950 2 Br s 84 -0.476425 2 Br dxx
52 0.453328 2 Br s 93 -0.439433 2 Br dyy
95 -0.393983 2 Br dzz 69 -0.372516 2 Br px
Vector 33 Occ=0.000000D+00 E=-8.244030D-02
MO Center= 2.7D+00, 7.1D-10, 4.9D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.355600 2 Br px 5 0.794162 1 Cd s
66 -0.442019 2 Br px 60 -0.426156 2 Br px
53 -0.368867 2 Br s 90 0.298934 2 Br dxx
6 0.201508 1 Cd s 16 -0.193481 1 Cd px
111 0.152300 2 Br fxzz 109 0.150915 2 Br fxyy
Vector 34 Occ=0.000000D+00 E=-8.232258D-02
MO Center= 2.0D+00, 1.3D-09, -4.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.185895 2 Br pz 70 -0.445390 2 Br py
62 -0.415039 2 Br pz 68 -0.340462 2 Br pz
18 -0.225384 1 Cd pz 92 0.183456 2 Br dxz
61 0.155877 2 Br py 15 -0.153828 1 Cd pz
59 -0.137657 2 Br pz 67 0.127868 2 Br py
Vector 35 Occ=0.000000D+00 E=-7.839593D-02
MO Center= 2.0D+00, -2.2D-09, -8.4D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.193730 2 Br py 61 -0.478376 2 Br py
71 0.448333 2 Br pz 67 -0.378073 2 Br py
17 -0.214350 1 Cd py 91 0.187533 2 Br dxy
62 -0.179666 2 Br pz 58 -0.172370 2 Br py
14 -0.159859 1 Cd py 114 0.157023 2 Br fyzz
Vector 36 Occ=0.000000D+00 E=-4.341757D-02
MO Center= 1.5D+00, -1.0D-10, -1.7D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.134828 2 Br dyz 93 -0.496211 2 Br dyy
95 0.496211 2 Br dzz 82 0.174593 2 Br dyz
76 -0.150998 2 Br dyz 88 0.127382 2 Br dyz
35 0.116437 1 Cd dyz 110 -0.112873 2 Br fxyz
81 -0.076342 2 Br dyy 83 0.076342 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-3.921928D-02
MO Center= 1.5D+00, -5.2D-10, -4.0D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.992081 2 Br dyz 95 -0.633836 2 Br dzz
93 0.500601 2 Br dyy 5 -0.401810 1 Cd s
6 0.173298 1 Cd s 82 0.151564 2 Br dyz
76 -0.130673 2 Br dyz 34 0.122807 1 Cd dyy
52 0.109682 2 Br s 53 0.109572 2 Br s
Vector 38 Occ=0.000000D+00 E=-2.654976D-02
MO Center= 5.1D-01, 1.3D-09, -3.1D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.419829 2 Br dxz 18 0.697243 1 Cd pz
91 -0.533255 2 Br dxy 68 -0.352727 2 Br pz
71 -0.342206 2 Br pz 17 -0.261868 1 Cd py
21 0.219110 1 Cd dxz 80 0.206834 2 Br dxz
113 0.203463 2 Br fyyz 115 0.203162 2 Br fzzz
Vector 39 Occ=0.000000D+00 E=-2.455871D-02
MO Center= 4.8D-01, -8.7D-09, -3.2D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.424172 2 Br dxy 17 0.712642 1 Cd py
92 0.534886 2 Br dxz 67 -0.360902 2 Br py
70 -0.346388 2 Br py 18 0.267652 1 Cd pz
20 0.221690 1 Cd dxy 112 0.207435 2 Br fyyy
79 0.205974 2 Br dxy 114 0.205868 2 Br fyzz
Vector 40 Occ=0.000000D+00 E=-7.674651D-03
MO Center= -8.2D-01, 1.8D-09, 1.1D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.136496 1 Cd s 6 -3.163400 1 Cd s
53 1.166567 2 Br s 52 -0.902960 2 Br s
36 -0.833169 1 Cd dzz 31 -0.826813 1 Cd dxx
34 -0.823525 1 Cd dyy 66 -0.708894 2 Br px
69 -0.633116 2 Br px 25 -0.566257 1 Cd dxx
Vector 41 Occ=0.000000D+00 E= 2.336682D-02
MO Center= -2.2D-01, -6.2D-10, -7.1D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.231379 1 Cd s 16 2.951885 1 Cd px
53 -2.828473 2 Br s 69 1.991241 2 Br px
52 1.732213 2 Br s 66 1.394282 2 Br px
90 -1.328609 2 Br dxx 109 -0.468803 2 Br fxyy
111 -0.470580 2 Br fxzz 84 -0.443586 2 Br dxx
Vector 42 Occ=0.000000D+00 E= 5.241566D-02
MO Center= -7.9D-01, 2.7D-09, 9.8D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.315048 1 Cd py 17 -1.231530 1 Cd py
67 0.860299 2 Br py 61 0.692090 2 Br py
15 0.494076 1 Cd pz 112 -0.488849 2 Br fyyy
114 -0.488985 2 Br fyzz 18 -0.462698 1 Cd pz
58 0.437266 2 Br py 107 -0.380311 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 5.246957D-02
MO Center= -8.1D-01, -4.2D-10, 1.1D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.311566 1 Cd pz 18 -1.232034 1 Cd pz
68 0.905972 2 Br pz 62 0.735703 2 Br pz
113 -0.514535 2 Br fyyz 115 -0.515077 2 Br fzzz
14 -0.492769 1 Cd py 17 0.462887 1 Cd py
59 0.461975 2 Br pz 108 -0.404247 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 8.257103D-02
MO Center= 1.1D+00, 7.8D-10, 9.4D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.045528 2 Br s 6 -3.954356 1 Cd s
93 -2.486640 2 Br dyy 95 -2.460062 2 Br dzz
69 -2.354963 2 Br px 52 2.173723 2 Br s
90 -1.634499 2 Br dxx 89 -1.255542 2 Br dzz
87 -1.238836 2 Br dyy 51 -1.221507 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.159981D-01
MO Center= 2.2D+00, 4.0D-09, 1.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.142176 2 Br s 66 -2.942375 2 Br px
52 2.734551 2 Br s 60 -2.089033 2 Br px
90 -1.756048 2 Br dxx 106 1.534680 2 Br fxxx
109 1.472278 2 Br fxyy 111 1.475046 2 Br fxzz
93 -1.324166 2 Br dyy 95 -1.321378 2 Br dzz
Vector 46 Occ=0.000000D+00 E= 1.307112D-01
MO Center= 1.6D+00, -1.9D-10, 7.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.470576 2 Br pz 62 2.461789 2 Br pz
108 -1.798216 2 Br fxxz 113 -1.748534 2 Br fyyz
115 -1.748442 2 Br fzzz 59 1.527931 2 Br pz
71 -1.518402 2 Br pz 67 -1.303410 2 Br py
65 -1.234725 2 Br pz 98 -0.984352 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 1.330639D-01
MO Center= 1.6D+00, -3.1D-09, -1.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.470890 2 Br py 61 2.441435 2 Br py
107 -1.788173 2 Br fxxy 112 -1.748138 2 Br fyyy
114 -1.741808 2 Br fyzz 58 1.518929 2 Br py
70 -1.512745 2 Br py 68 1.303529 2 Br pz
64 -1.233785 2 Br py 97 -0.979974 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 2.025404D-01
MO Center= 4.7D-01, 3.2D-09, 3.1D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 4.239959 2 Br px 90 -2.033209 2 Br dxx
60 1.923761 2 Br px 13 1.871069 1 Cd px
106 -1.744023 2 Br fxxx 109 -1.652861 2 Br fxyy
111 -1.635852 2 Br fxzz 5 -1.411061 1 Cd s
57 1.135533 2 Br px 6 0.976325 1 Cd s
Vector 49 Occ=0.000000D+00 E= 2.369804D-01
MO Center= -8.7D-01, 3.2D-11, 1.8D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.441126 1 Cd dyz 34 -0.630090 1 Cd dyy
36 0.630090 1 Cd dzz 29 -0.491442 1 Cd dyz
110 -0.471300 2 Br fxyz 23 -0.377139 1 Cd dyz
88 -0.313980 2 Br dyz 28 0.214868 1 Cd dyy
30 -0.214869 1 Cd dzz 109 0.206063 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.374245D-01
MO Center= -8.8D-01, 1.9D-11, 3.5D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.262550 1 Cd dyz 36 -0.725472 1 Cd dzz
34 0.718364 1 Cd dyy 29 -0.430314 1 Cd dyz
110 -0.409872 2 Br fxyz 23 -0.330170 1 Cd dyz
88 -0.263534 2 Br dyz 111 0.256006 2 Br fxzz
28 -0.249394 1 Cd dyy 30 0.242708 1 Cd dzz
Vector 51 Occ=0.000000D+00 E= 3.309983D-01
MO Center= -3.8D-01, 3.2D-10, -8.1D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.859783 1 Cd dxz 108 1.042692 2 Br fxxz
92 0.910376 2 Br dxz 68 -0.817694 2 Br pz
32 -0.698474 1 Cd dxy 27 -0.554883 1 Cd dxz
21 -0.453230 1 Cd dxz 62 -0.449620 2 Br pz
18 0.423844 1 Cd pz 107 -0.391601 2 Br fxxy
Vector 52 Occ=0.000000D+00 E= 3.313218D-01
MO Center= -3.9D-01, -1.9D-09, -7.0D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.866877 1 Cd dxy 107 1.036947 2 Br fxxy
91 0.926703 2 Br dxy 67 -0.836570 2 Br py
33 0.701138 1 Cd dxz 26 -0.556108 1 Cd dxy
61 -0.456417 2 Br py 20 -0.453122 1 Cd dxy
17 0.425717 1 Cd py 108 0.389444 2 Br fxxz
Vector 53 Occ=0.000000D+00 E= 3.620146D-01
MO Center= 1.5D+00, 2.7D-11, 2.3D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.632589 2 Br dyz 94 -1.439007 2 Br dyz
87 -0.713863 2 Br dyy 89 0.713874 2 Br dzz
93 0.629222 2 Br dyy 95 -0.629223 2 Br dzz
35 0.346302 1 Cd dyz 110 -0.289490 2 Br fxyz
76 -0.257765 2 Br dyz 34 -0.151424 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.653633D-01
MO Center= 1.5D+00, -7.6D-11, 1.6D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.107091 2 Br dxz 92 -2.036640 2 Br dxz
85 -0.791375 2 Br dxy 91 0.764915 2 Br dxy
108 -0.419007 2 Br fxxz 18 -0.363605 1 Cd pz
74 -0.317268 2 Br dxz 71 0.248395 2 Br pz
62 0.217310 2 Br pz 80 0.159688 2 Br dxz
Vector 55 Occ=0.000000D+00 E= 3.663587D-01
MO Center= 1.4D+00, -8.5D-11, -2.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.003995 2 Br s 6 -1.807849 1 Cd s
88 -1.302400 2 Br dyz 94 1.144708 2 Br dyz
95 -1.103773 2 Br dzz 89 0.975394 2 Br dzz
16 -0.942495 1 Cd px 90 0.850685 2 Br dxx
66 -0.788771 2 Br px 69 -0.766445 2 Br px
Vector 56 Occ=0.000000D+00 E= 3.697093D-01
MO Center= 1.5D+00, 6.3D-10, 2.3D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.106498 2 Br dxy 91 -2.022896 2 Br dxy
86 0.791152 2 Br dxz 92 -0.759753 2 Br dxz
107 -0.434339 2 Br fxxy 17 -0.359301 1 Cd py
73 -0.318344 2 Br dxy 70 0.244110 2 Br py
61 0.241166 2 Br py 79 0.162409 2 Br dxy
Vector 57 Occ=0.000000D+00 E= 3.736088D-01
MO Center= 9.6D-01, -6.3D-10, -3.2D-10, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.932846 1 Cd s 53 -3.928738 2 Br s
52 2.146122 2 Br s 90 -2.111716 2 Br dxx
16 2.078349 1 Cd px 66 1.859482 2 Br px
69 1.607184 2 Br px 87 -1.066001 2 Br dyy
31 1.043687 1 Cd dxx 93 0.985030 2 Br dyy
Vector 58 Occ=0.000000D+00 E= 5.051837D-01
MO Center= 2.2D-01, 4.4D-11, 5.0D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.831631 2 Br s 5 -4.832963 1 Cd s
84 -2.879909 2 Br dxx 31 2.308325 1 Cd dxx
51 -2.278114 2 Br s 60 2.148034 2 Br px
93 -2.015200 2 Br dyy 95 -1.979188 2 Br dzz
66 1.923787 2 Br px 53 1.682168 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.333776D-01
MO Center= 1.6D+00, 5.6D-11, 4.8D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.267700 2 Br fyzz 113 1.198945 2 Br fyyz
112 -0.747850 2 Br fyyy 115 -0.421098 2 Br fzzz
104 -0.244832 2 Br fyzz 103 -0.135860 2 Br fyyz
102 0.083411 2 Br fyyy 105 0.040482 2 Br fzzz
Vector 60 Occ=0.000000D+00 E= 5.342905D-01
MO Center= 1.6D+00, 1.6D-11, 5.7D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.237627 2 Br fyyz 114 -1.276772 2 Br fyzz
115 -0.776982 2 Br fzzz 112 0.342765 2 Br fyyy
103 -0.255180 2 Br fyyz 104 0.108234 2 Br fyzz
61 0.075845 2 Br py 105 0.073037 2 Br fzzz
67 0.069020 2 Br py 102 -0.068094 2 Br fyyy
Vector 61 Occ=0.000000D+00 E= 5.364716D-01
MO Center= 1.4D+00, 2.1D-11, -5.1D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.120044 2 Br fxyz 109 -1.364248 2 Br fxyy
111 1.364244 2 Br fxzz 35 0.429302 1 Cd dyz
100 -0.324410 2 Br fxyz 34 -0.187713 1 Cd dyy
36 0.187714 1 Cd dzz 99 0.141848 2 Br fxyy
101 -0.141850 2 Br fxzz 94 -0.122479 2 Br dyz
Vector 62 Occ=0.000000D+00 E= 5.390922D-01
MO Center= 1.4D+00, 2.9D-11, 2.1D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.730734 2 Br fxyz 111 -1.652509 2 Br fxzz
109 1.470097 2 Br fxyy 35 0.373279 1 Cd dyz
100 -0.287537 2 Br fxyz 52 0.280029 2 Br s
34 0.244687 1 Cd dyy 99 -0.195635 2 Br fxyy
36 -0.182158 1 Cd dzz 5 -0.160572 1 Cd s
Vector 63 Occ=0.000000D+00 E= 6.578468D-01
MO Center= 1.0D+00, -7.5D-10, 2.0D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.710482 2 Br fxxz 62 -2.620708 2 Br pz
33 -1.471745 1 Cd dxz 107 -1.393570 2 Br fxxy
59 -1.368175 2 Br pz 92 -1.157454 2 Br dxz
61 0.984278 2 Br py 103 0.768989 2 Br fyyz
105 0.766507 2 Br fzzz 68 -0.698751 2 Br pz
Vector 64 Occ=0.000000D+00 E= 6.608893D-01
MO Center= 1.1D+00, 5.2D-09, 1.9D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.795086 2 Br fxxy 61 -2.797055 2 Br py
32 -1.454572 1 Cd dxy 58 -1.458913 2 Br py
108 1.425342 2 Br fxxz 91 -1.152200 2 Br dxy
62 -1.050503 2 Br pz 102 0.824036 2 Br fyyy
104 0.816460 2 Br fyzz 67 -0.785067 2 Br py
Vector 65 Occ=0.000000D+00 E= 6.857100D-01
MO Center= 1.9D+00, -8.0D-09, -8.1D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 18.777402 2 Br s 5 -6.573989 1 Cd s
51 -5.887119 2 Br s 53 5.701920 2 Br s
87 -4.553077 2 Br dyy 89 -4.570375 2 Br dzz
90 -4.554830 2 Br dxx 84 -4.443122 2 Br dxx
93 -4.053621 2 Br dyy 95 -4.041380 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 7.177818D-01
MO Center= 1.5D+00, -1.1D-09, 2.9D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.131122 2 Br pz 113 -4.992667 2 Br fyyz
115 -4.982300 2 Br fzzz 59 4.789247 2 Br pz
68 4.353258 2 Br pz 108 -4.047497 2 Br fxxz
61 -3.429595 2 Br py 98 -2.649150 2 Br fxxz
103 -2.615783 2 Br fyyz 105 -2.617901 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 7.222856D-01
MO Center= 1.5D+00, 6.4D-09, 2.4D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.128121 2 Br py 112 -4.991868 2 Br fyyy
114 -4.964818 2 Br fyzz 58 4.789444 2 Br py
67 4.342591 2 Br py 107 -3.986779 2 Br fxxy
62 3.428453 2 Br pz 97 -2.658142 2 Br fxxy
102 -2.619938 2 Br fyyy 104 -2.622634 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 7.373966D-01
MO Center= 1.3D+00, -2.0D-09, -1.4D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 9.300624 2 Br px 109 -5.807154 2 Br fxyy
111 -5.766764 2 Br fxzz 66 5.142285 2 Br px
106 -4.927648 2 Br fxxx 57 4.886235 2 Br px
99 -2.709513 2 Br fxyy 101 -2.717055 2 Br fxzz
96 -2.657864 2 Br fxxx 63 -2.572169 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.999927D-01
MO Center= -3.4D-01, 2.9D-10, 3.1D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.876696 1 Cd s 53 3.869740 2 Br s
6 -3.034275 1 Cd s 5 -1.621395 1 Cd s
34 1.431060 1 Cd dyy 36 1.429739 1 Cd dzz
52 1.391172 2 Br s 93 -1.331975 2 Br dyy
95 -1.327156 2 Br dzz 2 -1.046516 1 Cd s
Vector 70 Occ=0.000000D+00 E= 8.933636D-01
MO Center= 1.9D-01, 7.7D-10, 7.3D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.026659 1 Cd s 31 -5.094841 1 Cd dxx
4 -3.949020 1 Cd s 66 -3.708065 2 Br px
13 -2.887646 1 Cd px 90 2.612609 2 Br dxx
34 -2.550857 1 Cd dyy 36 -2.553685 1 Cd dzz
109 2.047598 2 Br fxyy 111 2.027899 2 Br fxzz
Vector 71 Occ=0.000000D+00 E= 1.325286D+00
MO Center= 2.7D-01, -3.9D-11, 4.1D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 57.486349 1 Cd s 52 -44.070643 2 Br s
34 -15.681976 1 Cd dyy 36 -15.681789 1 Cd dzz
31 -15.502302 1 Cd dxx 84 13.129692 2 Br dxx
51 13.036009 2 Br s 87 12.541687 2 Br dyy
89 12.539522 2 Br dzz 28 -7.816595 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.577251D+00
MO Center= -1.0D+00, -6.2D-11, -2.1D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.315737 1 Cd py 14 -1.518358 1 Cd py
61 -1.163461 2 Br py 8 -1.130222 1 Cd py
12 0.869758 1 Cd pz 58 -0.667614 2 Br py
97 0.646282 2 Br fxxy 15 -0.570274 1 Cd pz
17 0.541198 1 Cd py 79 -0.491346 2 Br dxy
Vector 73 Occ=0.000000D+00 E= 1.578071D+00
MO Center= -1.0D+00, 2.5D-12, -7.0D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.309436 1 Cd pz 15 -1.512783 1 Cd pz
62 -1.189553 2 Br pz 9 -1.127587 1 Cd pz
11 -0.867392 1 Cd py 59 -0.682373 2 Br pz
98 0.672744 2 Br fxxz 14 0.568180 1 Cd py
18 0.538683 1 Cd pz 80 -0.510920 2 Br dxz
Vector 74 Occ=0.000000D+00 E= 1.586175D+00
MO Center= -2.4D-01, 5.3D-10, 4.4D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 57.865527 1 Cd s 52 47.563023 2 Br s
31 -16.550034 1 Cd dxx 34 -15.598680 1 Cd dyy
36 -15.598615 1 Cd dzz 51 -14.446025 2 Br s
87 -13.806378 2 Br dyy 89 -13.812468 2 Br dzz
84 -13.386063 2 Br dxx 53 9.013353 2 Br s
Vector 75 Occ=0.000000D+00 E= 1.654270D+00
MO Center= 1.5D+00, -7.2D-11, -5.9D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.047923 2 Br dyz 88 -2.028009 2 Br dyz
81 -0.895453 2 Br dyy 83 0.895465 2 Br dzz
87 0.886785 2 Br dyy 89 -0.886717 2 Br dzz
94 0.829939 2 Br dyz 76 -0.595557 2 Br dyz
100 -0.441956 2 Br fxyz 93 -0.362874 2 Br dyy
Vector 76 Occ=0.000000D+00 E= 1.657752D+00
MO Center= 1.5D+00, -4.8D-11, -4.3D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.791155 2 Br dyz 88 -1.773441 2 Br dyz
89 1.074061 2 Br dzz 83 -1.042419 2 Br dzz
81 1.005776 2 Br dyy 87 -0.953879 2 Br dyy
94 0.725758 2 Br dyz 76 -0.520799 2 Br dyz
93 0.419657 2 Br dyy 95 -0.410251 2 Br dzz
Vector 77 Occ=0.000000D+00 E= 1.663582D+00
MO Center= 1.3D+00, 3.5D-10, -1.3D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.492444 2 Br dxz 80 2.454111 2 Br dxz
92 1.029320 2 Br dxz 85 0.936114 2 Br dxy
79 -0.921717 2 Br dxy 74 -0.707811 2 Br dxz
108 0.617477 2 Br fxxz 62 -0.602891 2 Br pz
12 0.584139 1 Cd pz 98 -0.522105 2 Br fxxz
Vector 78 Occ=0.000000D+00 E= 1.664506D+00
MO Center= 1.3D+00, -2.9D-09, -1.1D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.501804 2 Br dxy 79 2.461834 2 Br dxy
91 1.036582 2 Br dxy 86 -0.939629 2 Br dxz
80 0.924618 2 Br dxz 73 -0.709921 2 Br dxy
61 -0.621097 2 Br py 107 0.605447 2 Br fxxy
11 0.562062 1 Cd py 97 -0.497750 2 Br fxxy
Vector 79 Occ=0.000000D+00 E= 1.707696D+00
MO Center= 1.6D+00, 2.9D-10, 1.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.213136 2 Br fxyz 110 -2.859193 2 Br fxyz
99 -1.842179 2 Br fxyy 101 1.842179 2 Br fxzz
109 1.250175 2 Br fxyy 111 -1.250170 2 Br fxzz
82 0.214462 2 Br dyz 88 -0.214785 2 Br dyz
29 -0.117169 1 Cd dyz 23 0.115653 1 Cd dyz
Vector 80 Occ=0.000000D+00 E= 1.711336D+00
MO Center= 1.6D+00, 5.8D-10, 2.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.683907 2 Br fxyz 110 -2.497074 2 Br fxyz
101 -2.163081 2 Br fxzz 99 2.049540 2 Br fxyy
111 1.502539 2 Br fxzz 109 -1.352915 2 Br fxyy
82 0.180697 2 Br dyz 88 -0.181287 2 Br dyz
87 -0.125993 2 Br dyy 52 0.120060 2 Br s
Vector 81 Occ=0.000000D+00 E= 1.713012D+00
MO Center= 1.6D+00, -8.3D-11, 2.3D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.040923 2 Br fyzz 114 -2.058529 2 Br fyzz
103 1.624171 2 Br fyyz 113 -1.058512 2 Br fyyz
102 -1.009729 2 Br fyyy 112 0.666475 2 Br fyyy
105 -0.551781 2 Br fzzz 115 0.405320 2 Br fzzz
98 0.084776 2 Br fxxz 62 -0.052447 2 Br pz
Vector 82 Occ=0.000000D+00 E= 1.713774D+00
MO Center= 1.6D+00, -4.0D-10, -1.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.016698 2 Br fyyz 113 -2.001681 2 Br fyyz
104 -1.664214 2 Br fyzz 114 1.193715 2 Br fyzz
105 -1.023777 2 Br fzzz 115 0.716579 2 Br fzzz
102 0.506272 2 Br fyyy 112 -0.266495 2 Br fyyy
97 0.263500 2 Br fxxy 107 -0.144320 2 Br fxxy
Vector 83 Occ=0.000000D+00 E= 1.726425D+00
MO Center= 1.3D+00, 2.9D-09, 3.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.356705 2 Br s 60 -6.777126 2 Br px
87 -4.280666 2 Br dyy 89 -4.233191 2 Br dzz
57 -3.865182 2 Br px 51 -3.545157 2 Br s
99 2.295695 2 Br fxyy 101 2.238892 2 Br fxzz
63 2.200179 2 Br px 90 -2.105884 2 Br dxx
Vector 84 Occ=0.000000D+00 E= 1.767564D+00
MO Center= 1.6D+00, 6.2D-10, -1.7D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.993323 2 Br fxxz 108 -2.961068 2 Br fxxz
62 1.313562 2 Br pz 103 -1.233687 2 Br fyyz
105 -1.186614 2 Br fzzz 97 -1.124219 2 Br fxxy
107 1.112095 2 Br fxxy 59 0.757979 2 Br pz
86 -0.709316 2 Br dxz 92 0.657429 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 1.772143D+00
MO Center= 1.6D+00, -3.4D-09, -1.3D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.007236 2 Br fxxy 97 2.947881 2 Br fxxy
61 1.474370 2 Br py 102 -1.276478 2 Br fyyy
108 -1.129444 2 Br fxxz 104 -1.119343 2 Br fyzz
98 1.107142 2 Br fxxz 58 0.853971 2 Br py
85 -0.688440 2 Br dxy 103 -0.684050 2 Br fyyz
Vector 86 Occ=0.000000D+00 E= 1.860264D+00
MO Center= 6.4D-01, 4.9D-09, 4.8D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 41.156831 1 Cd s 34 -10.891800 1 Cd dyy
36 -10.891790 1 Cd dzz 31 -9.538433 1 Cd dxx
25 -5.565799 1 Cd dxx 28 -5.390338 1 Cd dyy
30 -5.386745 1 Cd dzz 4 -4.166901 1 Cd s
13 2.794469 1 Cd px 66 2.541778 2 Br px
Vector 87 Occ=0.000000D+00 E= 1.931230D+00
MO Center= 4.7D-01, 6.6D-09, 6.5D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 50.194446 1 Cd s 31 -13.436272 1 Cd dxx
34 -13.478890 1 Cd dyy 36 -13.479076 1 Cd dzz
52 13.434036 2 Br s 60 -10.434969 2 Br px
28 -6.934137 1 Cd dyy 30 -6.936197 1 Cd dzz
25 -6.619190 1 Cd dxx 57 -6.001185 2 Br px
Vector 88 Occ=0.000000D+00 E= 2.018848D+00
MO Center= 1.4D+00, -2.1D-09, 5.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.395750 2 Br pz 59 13.417925 2 Br pz
61 -8.789871 2 Br py 65 -7.872802 2 Br pz
113 -7.569781 2 Br fyyz 115 -7.563780 2 Br fzzz
108 -7.356635 2 Br fxxz 98 -6.797085 2 Br fxxz
103 -6.485183 2 Br fyyz 105 -6.496967 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.021338D+00
MO Center= 1.4D+00, 1.1D-08, 4.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.286979 2 Br py 58 13.356905 2 Br py
62 8.749029 2 Br pz 64 -7.840600 2 Br py
112 -7.543245 2 Br fyyy 114 -7.527301 2 Br fyzz
107 -7.307248 2 Br fxxy 97 -6.791742 2 Br fxxy
102 -6.442952 2 Br fyyy 104 -6.471686 2 Br fyzz
Vector 90 Occ=0.000000D+00 E= 2.088859D+00
MO Center= -1.1D+00, 8.6D-11, 1.4D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.202155 1 Cd dyz 23 -1.491366 1 Cd dyz
35 -1.071964 1 Cd dyz 28 -0.951828 1 Cd dyy
30 0.952122 1 Cd dzz 22 0.644742 1 Cd dyy
24 -0.644670 1 Cd dzz 34 0.463661 1 Cd dyy
36 -0.463141 1 Cd dzz 110 -0.444675 2 Br fxyz
Vector 91 Occ=0.000000D+00 E= 2.088895D+00
MO Center= -1.1D+00, 1.2D-10, 8.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.903845 1 Cd dyz 23 -1.289312 1 Cd dyz
28 1.127072 1 Cd dyy 30 -1.074964 1 Cd dzz
35 -0.926847 1 Cd dyz 24 0.752006 1 Cd dzz
22 -0.739246 1 Cd dyy 36 0.581984 1 Cd dzz
34 -0.490031 1 Cd dyy 110 -0.386156 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.132754D+00
MO Center= 5.6D-01, -8.2D-08, -8.1D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.743092 1 Cd s 60 21.648174 2 Br px
52 15.459535 2 Br s 57 12.434829 2 Br px
31 -9.430958 1 Cd dxx 34 -8.730704 1 Cd dyy
36 -8.725245 1 Cd dzz 63 -7.405094 2 Br px
106 -7.417380 2 Br fxxx 109 -7.230011 2 Br fxyy
Vector 93 Occ=0.000000D+00 E= 2.177188D+00
MO Center= -9.4D-01, 6.9D-08, 2.6D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.370312 2 Br py 58 3.652927 2 Br py
26 2.776728 1 Cd dxy 62 2.392357 2 Br pz
112 -2.256467 2 Br fyyy 114 -2.254176 2 Br fyzz
64 -2.174928 2 Br py 97 -1.894911 2 Br fxxy
20 -1.793952 1 Cd dxy 107 -1.781163 2 Br fxxy
Vector 94 Occ=0.000000D+00 E= 2.177881D+00
MO Center= -9.5D-01, -1.1D-08, 3.1D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.256098 2 Br pz 59 3.587196 2 Br pz
27 2.780375 1 Cd dxz 61 -2.349427 2 Br py
113 -2.217208 2 Br fyyz 115 -2.216332 2 Br fzzz
65 -2.135533 2 Br pz 98 -1.858580 2 Br fxxz
21 -1.796283 1 Cd dxz 108 -1.746101 2 Br fxxz
Vector 95 Occ=0.000000D+00 E= 2.353641D+00
MO Center= -6.2D-01, 1.1D-08, 1.1D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.464990 1 Cd s 60 9.918244 2 Br px
57 5.580875 2 Br px 34 -4.953489 1 Cd dyy
36 -4.954141 1 Cd dzz 25 -3.917283 1 Cd dxx
106 -3.508634 2 Br fxxx 99 -3.267355 2 Br fxyy
101 -3.267544 2 Br fxzz 63 -3.160356 2 Br px
Vector 96 Occ=0.000000D+00 E= 2.361636D+00
MO Center= -1.2D+00, 9.6D-14, 3.6D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.071364 1 Cd fyzz 44 1.156150 1 Cd fyyz
43 -0.691866 1 Cd fyyy 46 -0.381445 1 Cd fzzz
Vector 97 Occ=0.000000D+00 E= 2.361636D+00
MO Center= -1.2D+00, 1.5D-11, 1.3D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.073493 1 Cd fyyz 45 -1.150213 1 Cd fyzz
46 -0.689736 1 Cd fzzz 43 0.387381 1 Cd fyyy
Vector 98 Occ=0.000000D+00 E= 2.363737D+00
MO Center= -1.2D+00, -4.9D-12, -1.5D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.900292 1 Cd fxyz 40 -1.281429 1 Cd fxyy
42 1.281411 1 Cd fxzz 100 -0.162192 2 Br fxyz
110 0.159184 2 Br fxyz 99 0.071882 2 Br fxyy
101 -0.071446 2 Br fxzz 111 0.070528 2 Br fxzz
109 -0.070140 2 Br fxyy 29 -0.045285 1 Cd dyz
Vector 99 Occ=0.000000D+00 E= 2.363743D+00
MO Center= -1.2D+00, -3.6D-11, -8.2D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.562653 1 Cd fxyz 40 1.451777 1 Cd fxyy
42 -1.448299 1 Cd fxzz 5 0.196003 1 Cd s
100 -0.144023 2 Br fxyz 110 0.141151 2 Br fxyz
60 0.125124 2 Br px 99 -0.123781 2 Br fxyy
111 -0.117403 2 Br fxzz 36 -0.074277 1 Cd dzz
Vector 100 Occ=0.000000D+00 E= 2.391004D+00
MO Center= -1.1D+00, -4.9D-09, -1.8D-09, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.261741 1 Cd fxxy 61 2.027022 2 Br py
107 -1.265297 2 Br fxxy 58 1.172373 2 Br py
39 0.849457 1 Cd fxxz 62 0.761304 2 Br pz
64 -0.709441 2 Br py 102 -0.650626 2 Br fyyy
104 -0.650635 2 Br fyzz 45 -0.567284 1 Cd fyzz
Vector 101 Occ=0.000000D+00 E= 2.391427D+00
MO Center= -1.1D+00, 8.2D-10, -2.2D-09, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.261963 1 Cd fxxz 62 2.041966 2 Br pz
108 -1.267590 2 Br fxxz 59 1.180407 2 Br pz
38 -0.849540 1 Cd fxxy 61 -0.766912 2 Br py
65 -0.713059 2 Br pz 103 -0.655345 2 Br fyyz
105 -0.655637 2 Br fzzz 46 -0.563471 1 Cd fzzz
Vector 102 Occ=0.000000D+00 E= 2.496638D+00
MO Center= -7.8D-01, -1.6D-09, -1.7D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 6.821414 2 Br px 52 4.866437 2 Br s
57 3.839192 2 Br px 106 -3.046542 2 Br fxxx
99 -2.458597 2 Br fxyy 101 -2.457224 2 Br fxzz
63 -2.103521 2 Br px 5 -2.074724 1 Cd s
51 -1.746170 2 Br s 87 -1.661219 2 Br dyy
Vector 103 Occ=0.000000D+00 E= 3.561240D+00
MO Center= -1.2D+00, 5.0D-10, 4.8D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 26.827685 1 Cd s 4 16.678729 1 Cd s
3 -6.546554 1 Cd s 25 -6.443913 1 Cd dxx
34 -6.408485 1 Cd dyy 36 -6.408299 1 Cd dzz
28 -6.224928 1 Cd dyy 30 -6.225291 1 Cd dzz
52 6.020048 2 Br s 31 -5.958769 1 Cd dxx
Vector 104 Occ=0.000000D+00 E= 4.030760D+00
MO Center= 1.3D+00, -2.8D-10, -2.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 9.105873 2 Br px 5 -7.351034 1 Cd s
51 -6.765422 2 Br s 49 6.187012 2 Br s
57 4.846310 2 Br px 50 4.722535 2 Br s
52 4.597476 2 Br s 96 -3.412794 2 Br fxxx
99 -3.307536 2 Br fxyy 101 -3.304719 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 4.125811D+00
MO Center= 1.6D+00, -4.7D-11, 1.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.487946 2 Br pz 59 19.521693 2 Br pz
61 -13.690932 2 Br py 98 -13.165248 2 Br fxxz
103 -13.163824 2 Br fyyz 105 -13.160561 2 Br fzzz
108 -9.046496 2 Br fxxz 113 -9.059532 2 Br fyyz
115 -9.061650 2 Br fzzz 65 -8.455705 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.128082D+00
MO Center= 1.6D+00, 3.8D-10, 1.4D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.521477 2 Br py 58 19.542268 2 Br py
62 13.703538 2 Br pz 97 -13.169808 2 Br fxxy
102 -13.174138 2 Br fyyy 104 -13.167911 2 Br fyzz
107 -9.058791 2 Br fxxy 112 -9.068461 2 Br fyyy
114 -9.072056 2 Br fyzz 64 -8.469604 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.199328D+00
MO Center= 1.8D+00, -6.4D-10, -6.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 40.634827 2 Br px 57 21.811476 2 Br px
99 -14.535255 2 Br fxyy 101 -14.529616 2 Br fxzz
96 -14.410253 2 Br fxxx 106 -10.598286 2 Br fxxx
109 -10.305719 2 Br fxyy 111 -10.309488 2 Br fxzz
63 -9.652163 2 Br px 5 6.576524 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.183443D+00
MO Center= -1.2D+00, 2.7D-10, 1.0D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.197087 1 Cd fxxy 43 -2.189135 1 Cd fyyy
45 -2.189183 1 Cd fyzz 11 2.044830 1 Cd py
8 1.739638 1 Cd py 61 0.880632 2 Br py
39 -0.825185 1 Cd fxxz 44 -0.822136 1 Cd fyyz
46 -0.822225 1 Cd fzzz 14 -0.810389 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.184216D+00
MO Center= -1.2D+00, -4.5D-11, 1.2D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.197061 1 Cd fxxz 44 -2.189131 1 Cd fyyz
46 -2.189179 1 Cd fzzz 12 2.044972 1 Cd pz
9 1.739553 1 Cd pz 62 0.879264 2 Br pz
38 0.825175 1 Cd fxxy 43 0.822188 1 Cd fyyy
45 0.822277 1 Cd fyzz 15 -0.810439 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.365465D+00
MO Center= -1.1D+00, 3.6D-11, 3.8D-11, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.368304 1 Cd s 34 -2.702385 1 Cd dyy
36 -2.702324 1 Cd dzz 10 -2.534882 1 Cd px
37 2.400880 1 Cd fxxx 40 2.375663 1 Cd fxyy
42 2.375729 1 Cd fxzz 31 -2.184334 1 Cd dxx
7 -1.783320 1 Cd px 25 -1.729868 1 Cd dxx
Vector 111 Occ=0.000000D+00 E= 9.079807D+00
MO Center= 1.6D+00, -7.6D-12, -7.6D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.297764 2 Br s 52 41.449897 2 Br s
49 35.955388 2 Br s 51 -20.728205 2 Br s
84 -18.463186 2 Br dxx 87 -18.390513 2 Br dyy
89 -18.391749 2 Br dzz 78 -13.226946 2 Br dxx
81 -13.277321 2 Br dyy 83 -13.276055 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.055592D+01
MO Center= -1.2D+00, -8.8D-12, -8.8D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.759160 1 Cd s 5 16.771537 1 Cd s
19 -15.478119 1 Cd dxx 22 -15.509630 1 Cd dyy
24 -15.509644 1 Cd dzz 2 -13.888317 1 Cd s
25 -5.785349 1 Cd dxx 28 -5.681993 1 Cd dyy
30 -5.681980 1 Cd dzz 3 4.080068 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.976696D+01
MO Center= -1.2D+00, -6.7D-13, -6.6D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.584158 1 Cd s 2 -13.963787 1 Cd s
5 11.440162 1 Cd s 19 -10.671080 1 Cd dxx
22 -10.684420 1 Cd dyy 24 -10.684418 1 Cd dzz
3 6.499187 1 Cd s 1 4.402613 1 Cd s
25 -3.561270 1 Cd dxx 28 -3.513050 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738411D+01
MO Center= 1.6D+00, -2.3D-14, -2.4D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.576555 2 Br s 72 -15.974379 2 Br dxx
75 -15.973651 2 Br dyy 77 -15.973637 2 Br dzz
48 15.311121 2 Br s 51 13.115872 2 Br s
50 5.251093 2 Br s 78 -4.091366 2 Br dxx
81 -4.095705 2 Br dyy 83 -4.095747 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.191073D+02
MO Center= -1.2D+00, -3.0D-14, -2.9D-14, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.172930 1 Cd s 2 -6.069544 1 Cd s
19 -3.926411 1 Cd dxx 22 -3.930836 1 Cd dyy
24 -3.930835 1 Cd dzz 5 3.811676 1 Cd s
1 3.384428 1 Cd s 3 2.737363 1 Cd s
25 -1.228603 1 Cd dxx 28 -1.212457 1 Cd dyy
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 14 12 13 15 16 17 18 19 20
overlap 1.000 0.983 1.000 0.983 1.000 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 29 30
overlap 1.000 1.000 1.000 1.000 0.998 1.000 1.000 0.999 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 36 37 39 38 40
overlap 0.994 0.984 0.998 0.996 1.000 0.999 0.949 0.998 0.997 0.948
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.980 0.999 0.997 0.992 0.995 0.998 0.999 0.992 0.999 0.993
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 55 53 56 54 57 58 59 60
overlap 0.983 0.995 0.731 0.999 0.983 0.996 0.737 0.989 0.998 0.997
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 64 63 65 67 66 68 69 70
overlap 1.000 0.991 0.997 0.999 0.996 0.997 0.999 0.995 0.999 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 82 81
overlap 1.000 0.996 1.000 0.998 0.979 0.999 0.994 0.979 0.972 0.971
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 79 83 85 84 86 87 89 88 90
overlap 0.981 0.999 0.971 0.973 0.992 0.993 0.997 0.999 1.000 1.000
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 97 96 99 98 100
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.975 0.975 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0032 (Exact = 2.0000)
center of mass
--------------
x = -0.07260896 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1248.808296492837 0.000000000000
0.000000000000 0.000000000000 1248.808296492837
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.375639 -30.486093 -29.436414 59.546868
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 -17.899574 -220.818856 -199.970355 402.889637
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 -24.360911 -14.815422 -9.545489 0.000000
2 0 1 1 0.589316 -0.080546 0.669861 0.000000
2 0 0 2 -25.708665 -14.631215 -11.077450 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 12.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.198779 0.000000 0.000000 0.009921 0.000000 0.000000
2 Br 2.957784 0.000000 0.000000 -0.009921 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.20 | 2.37 |
----------------------------------------
| WALL | 0.24 | 2.64 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -2741.25378599 -5.5D-03 0.00992 0.00992 0.08966 0.15530 101.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.72874 -0.00992
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Time after variat. SCF: 103.3
Time prior to 1st pass: 103.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240128
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.5,diis 1 -2741.2547064792 -2.87D+03 3.87D-04 3.10D-03 105.5
4.27D-04 2.60D-03
d= 0,ls=0.5,diis 2 -2741.2549208673 -2.14D-04 1.26D-04 3.77D-05 107.6
1.06D-04 3.08D-05
d= 0,ls=0.5,diis 3 -2741.2549572939 -3.64D-05 5.55D-05 1.01D-05 109.7
4.01D-05 1.03D-05
d= 0,ls=0.5,diis 4 -2741.2549696512 -1.24D-05 3.74D-05 3.24D-06 111.8
2.11D-05 3.11D-06
d= 0,ls=0.5,diis 5 -2741.2549745289 -4.88D-06 2.35D-05 1.10D-06 113.9
1.16D-05 1.07D-06
d= 0,ls=0.5,diis 6 -2741.2549766919 -2.16D-06 1.64D-05 4.29D-07 116.1
8.36D-06 4.74D-07
d= 0,ls=0.5,diis 7 -2741.2549776863 -9.94D-07 9.20D-06 2.17D-07 118.2
5.42D-06 2.28D-07
Total DFT energy = -2741.254978164164
One electron energy = -4126.645099997759
Coulomb energy = 1360.232177780994
Exchange-Corr. energy = -106.051327465314
Nuclear repulsion energy = 131.209271517915
Numeric. integr. density = 53.999999968864
Total iterative time = 16.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813204D+02
MO Center= 1.6D+00, -1.2D-16, -2.2D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000678 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.210396D+01
MO Center= 1.6D+00, -8.4D-14, -1.9D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968928 2 Br s 49 -0.061140 2 Br s
52 -0.040769 2 Br s 50 -0.032306 2 Br s
72 0.030763 2 Br dxx 75 0.030843 2 Br dyy
77 0.030747 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.602206D+01
MO Center= 1.6D+00, -1.2D-13, -5.0D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936287 2 Br py 56 0.351649 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.601634D+01
MO Center= 1.6D+00, 1.3D-13, 2.1D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000213 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.601420D+01
MO Center= 1.6D+00, 1.3D-14, -4.7D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936286 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.689546D+00
MO Center= 1.6D+00, -2.5D-12, -4.1D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938254 2 Br s 51 0.062799 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.570954D+00
MO Center= 1.6D+00, -8.0D-13, -1.3D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940505 2 Br py 59 0.353233 2 Br pz
61 0.058530 2 Br py 64 0.036853 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.555122D+00
MO Center= 1.6D+00, 1.6D-12, 1.9D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007786 2 Br px 60 0.066926 2 Br px
63 0.036568 2 Br px 101 -0.025065 2 Br fxzz
Vector 9 Occ=1.000000D+00 E=-6.549031D+00
MO Center= 1.6D+00, -1.0D-12, -8.7D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939484 2 Br pz 58 -0.352850 2 Br py
62 0.055054 2 Br pz 65 0.035981 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.228433D+00
MO Center= -1.2D+00, 8.2D-09, 8.2D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934265 1 Cd s 2 -0.737946 1 Cd s
4 0.425693 1 Cd s 1 0.205821 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.778658D+00
MO Center= -1.2D+00, -1.3D-08, -4.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823436 1 Cd py 9 0.309264 1 Cd pz
11 0.149657 1 Cd py 12 0.056208 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.778023D+00
MO Center= -1.2D+00, 2.3D-09, -5.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823468 1 Cd pz 8 -0.309276 1 Cd py
12 0.149641 1 Cd pz 11 -0.056202 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.777187D+00
MO Center= -1.2D+00, 2.6D-10, 3.0D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.878843 1 Cd px 10 0.159373 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.772453D+00
MO Center= 1.6D+00, 3.7D-13, 3.6D-13, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.869784 2 Br dyz 75 0.792943 2 Br dyy
72 -0.591196 2 Br dxx 77 -0.201647 2 Br dzz
82 0.077977 2 Br dyz 81 0.071014 2 Br dyy
78 -0.053087 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.769674D+00
MO Center= 1.6D+00, 1.6D-12, 9.9D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.565792 2 Br dxy 74 0.588078 2 Br dxz
79 0.139581 2 Br dxy 80 0.052424 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.765095D+00
MO Center= 1.6D+00, -3.1D-14, 1.8D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.259404 2 Br dyz 75 -0.550684 2 Br dyy
77 0.550684 2 Br dzz 82 0.111416 2 Br dyz
81 -0.048718 2 Br dyy 83 0.048718 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.753206D+00
MO Center= 1.6D+00, 1.5D-13, 1.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567345 2 Br dxz 73 -0.588661 2 Br dxy
80 0.135745 2 Br dxz 79 -0.050983 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.752859D+00
MO Center= 1.6D+00, 1.8D-13, 6.7D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.768055 2 Br dzz 72 0.763893 2 Br dxx
76 0.675313 2 Br dyz 83 -0.066660 2 Br dzz
78 0.066018 2 Br dxx 82 0.058503 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.624020D-01
MO Center= 1.6D+00, -7.4D-11, -9.4D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.634678 2 Br s 52 0.400500 2 Br s
51 0.271726 2 Br s 5 0.090054 1 Cd s
53 0.052485 2 Br s 89 -0.048994 2 Br dzz
49 -0.038927 2 Br s 93 -0.036830 2 Br dyy
95 -0.036512 2 Br dzz 84 -0.036045 2 Br dxx
Vector 20 Occ=1.000000D+00 E=-6.998625D-01
MO Center= -1.1D+00, -7.0D-10, -7.6D-10, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.630661 1 Cd dxx 25 0.360986 1 Cd dxx
22 -0.348393 1 Cd dyy 24 -0.286042 1 Cd dzz
28 -0.202467 1 Cd dyy 30 -0.166579 1 Cd dzz
31 0.159092 1 Cd dxx 34 -0.092412 1 Cd dyy
36 -0.076698 1 Cd dzz 60 -0.070350 2 Br px
Vector 21 Occ=1.000000D+00 E=-6.981902D-01
MO Center= -1.2D+00, -7.3D-10, -1.2D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.041560 1 Cd dxy 26 0.599356 1 Cd dxy
21 0.391187 1 Cd dxz 32 0.264837 1 Cd dxy
27 0.225105 1 Cd dxz 33 0.099467 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.972444D-01
MO Center= -1.2D+00, -7.1D-09, -3.8D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.043065 1 Cd dxz 27 0.600152 1 Cd dxz
20 -0.391752 1 Cd dxy 33 0.264468 1 Cd dxz
26 -0.225404 1 Cd dxy 32 -0.099328 1 Cd dxy
Vector 23 Occ=1.000000D+00 E=-6.971014D-01
MO Center= -1.2D+00, 7.2D-09, 3.3D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.841649 1 Cd dyz 29 0.484023 1 Cd dyz
22 -0.367957 1 Cd dyy 24 0.367954 1 Cd dzz
28 -0.211608 1 Cd dyy 30 0.211607 1 Cd dzz
35 0.211940 1 Cd dyz 34 -0.092657 1 Cd dyy
36 0.092657 1 Cd dzz
Vector 24 Occ=1.000000D+00 E=-6.970871D-01
MO Center= -1.2D+00, 1.1D-09, 2.1D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.733885 1 Cd dyz 24 -0.443074 1 Cd dzz
29 0.422047 1 Cd dyz 22 0.396258 1 Cd dyy
30 -0.254972 1 Cd dzz 28 0.227716 1 Cd dyy
35 0.184806 1 Cd dyz 36 -0.112024 1 Cd dzz
34 0.099336 1 Cd dyy 19 0.046797 1 Cd dxx
Vector 25 Occ=1.000000D+00 E=-5.550022D-01
MO Center= 1.6D+00, -5.0D-10, -2.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.366546 2 Br py 64 0.363170 2 Br py
67 0.179735 2 Br py 62 0.137667 2 Br pz
65 0.136399 2 Br pz 58 -0.124276 2 Br py
20 -0.088914 1 Cd dxy 107 0.085952 2 Br fxxy
102 0.077220 2 Br fyyy 112 0.074780 2 Br fyyy
Vector 26 Occ=1.000000D+00 E=-5.469037D-01
MO Center= 1.1D+00, -6.5D-10, -7.5D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.491545 1 Cd s 63 -0.330189 2 Br px
60 -0.325229 2 Br px 3 -0.196586 1 Cd s
4 -0.179864 1 Cd s 66 -0.148306 2 Br px
2 0.123440 1 Cd s 57 0.117528 2 Br px
19 -0.106663 1 Cd dxx 106 -0.085529 2 Br fxxx
Vector 27 Occ=1.000000D+00 E=-5.068562D-01
MO Center= 1.6D+00, -2.5D-11, -2.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.379036 2 Br pz 65 0.352523 2 Br pz
68 0.204647 2 Br pz 61 -0.142357 2 Br py
64 -0.132400 2 Br py 59 -0.112511 2 Br pz
108 0.088420 2 Br fxxz 21 -0.076658 1 Cd dxz
67 -0.076861 2 Br py 113 0.073782 2 Br fyyz
Vector 28 Occ=1.000000D+00 E=-4.274077D-01
MO Center= -9.7D-01, 1.3D-08, 1.3D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.182835 1 Cd s 3 -0.435735 1 Cd s
4 -0.381201 1 Cd s 6 0.277493 1 Cd s
2 0.261251 1 Cd s 63 0.189831 2 Br px
60 0.165938 2 Br px 13 -0.108118 1 Cd px
66 0.102368 2 Br px 36 -0.101074 1 Cd dzz
Vector 29 Occ=0.000000D+00 E=-2.521994D-01
MO Center= -1.1D+00, -1.7D-08, -5.9D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.539403 1 Cd py 17 0.486649 1 Cd py
8 -0.249686 1 Cd py 15 0.202588 1 Cd pz
18 0.182775 1 Cd pz 91 -0.104090 2 Br dxy
9 -0.093777 1 Cd pz 85 -0.082161 2 Br dxy
64 -0.064549 2 Br py 61 -0.057858 2 Br py
Vector 30 Occ=0.000000D+00 E=-2.485822D-01
MO Center= -1.1D+00, 3.3D-09, -7.7D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.543589 1 Cd pz 18 0.496444 1 Cd pz
9 -0.251065 1 Cd pz 14 -0.204160 1 Cd py
17 -0.186454 1 Cd py 8 0.094295 1 Cd py
92 -0.081724 2 Br dxz 62 -0.072851 2 Br pz
86 -0.070547 2 Br dxz 65 -0.062750 2 Br pz
Vector 31 Occ=0.000000D+00 E=-2.149874D-01
MO Center= -9.8D-01, 2.0D-09, 1.7D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.722190 1 Cd px 13 0.588783 1 Cd px
7 -0.255726 1 Cd px 66 0.250147 2 Br px
6 0.226680 1 Cd s 52 -0.182120 2 Br s
50 -0.178182 2 Br s 60 0.164710 2 Br px
51 -0.138584 2 Br s 63 0.108502 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.392243D-01
MO Center= 1.0D+00, 1.4D-10, 6.2D-10, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.651758 2 Br s 5 -1.540275 1 Cd s
90 -0.607002 2 Br dxx 51 -0.466947 2 Br s
84 -0.430093 2 Br dxx 95 -0.422124 2 Br dzz
16 -0.411418 1 Cd px 69 -0.333400 2 Br px
52 0.329821 2 Br s 93 -0.316406 2 Br dyy
Vector 33 Occ=0.000000D+00 E=-9.270661D-02
MO Center= 2.0D+00, -1.2D-08, -5.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.128516 2 Br py 71 0.423847 2 Br pz
61 -0.339132 2 Br py 67 -0.232559 2 Br py
17 -0.192453 1 Cd py 91 0.175049 2 Br dxy
14 -0.168353 1 Cd py 62 -0.127372 2 Br pz
85 0.126082 2 Br dxy 58 -0.092109 2 Br py
Vector 34 Occ=0.000000D+00 E=-9.126585D-02
MO Center= 2.5D+00, 1.4D-08, 6.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.198741 2 Br px 5 1.169843 1 Cd s
66 -0.577274 2 Br px 60 -0.458808 2 Br px
90 0.382591 2 Br dxx 16 -0.283206 1 Cd px
6 -0.228028 1 Cd s 109 0.218668 2 Br fxyy
52 -0.211671 2 Br s 111 0.204143 2 Br fxzz
Vector 35 Occ=0.000000D+00 E=-8.520520D-02
MO Center= 2.0D+00, -1.6D-09, -1.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.180875 2 Br pz 70 -0.443512 2 Br py
62 -0.403854 2 Br pz 68 -0.333759 2 Br pz
18 -0.200259 1 Cd pz 15 -0.177662 1 Cd pz
61 0.151678 2 Br py 92 0.133528 2 Br dxz
59 -0.128763 2 Br pz 67 0.125353 2 Br py
Vector 36 Occ=0.000000D+00 E=-6.089298D-02
MO Center= 1.3D+00, -1.9D-09, 8.7D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.287919 1 Cd s 94 0.911284 2 Br dyz
93 0.716697 2 Br dyy 6 -0.451658 1 Cd s
53 -0.393303 2 Br s 95 -0.325291 2 Br dzz
36 -0.261508 1 Cd dzz 52 -0.228258 2 Br s
87 0.215341 2 Br dyy 31 -0.209875 1 Cd dxx
Vector 37 Occ=0.000000D+00 E=-6.061956D-02
MO Center= 1.5D+00, 2.1D-09, -1.8D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.084470 2 Br dyz 93 -0.474222 2 Br dyy
95 0.474211 2 Br dzz 88 0.188286 2 Br dyz
82 0.182972 2 Br dyz 76 -0.163634 2 Br dyz
35 0.108574 1 Cd dyz 110 -0.103110 2 Br fxyz
87 -0.082338 2 Br dyy 89 0.082330 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-5.374440D-02
MO Center= 6.5D-01, 9.4D-09, 6.6D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.351159 2 Br dxy 17 0.616386 1 Cd py
92 0.507466 2 Br dxz 67 -0.354956 2 Br py
70 -0.293011 2 Br py 85 0.244658 2 Br dxy
18 0.231501 1 Cd pz 79 0.218210 2 Br dxy
20 0.211712 1 Cd dxy 114 0.207890 2 Br fyzz
Vector 39 Occ=0.000000D+00 E=-3.834399D-02
MO Center= 5.9D-01, -2.1D-08, 5.8D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.395130 2 Br dxz 18 0.669783 1 Cd pz
91 -0.523981 2 Br dxy 68 -0.383090 2 Br pz
71 -0.269711 2 Br pz 17 -0.251556 1 Cd py
62 -0.239726 2 Br pz 115 0.230330 2 Br fzzz
113 0.227878 2 Br fyyz 21 0.217266 1 Cd dxz
Vector 40 Occ=0.000000D+00 E=-3.692250D-02
MO Center= -9.8D-01, 1.6D-08, -6.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.569085 1 Cd s 6 -2.349586 1 Cd s
53 0.967409 2 Br s 34 -0.766516 1 Cd dyy
36 -0.732673 1 Cd dzz 31 -0.720840 1 Cd dxx
13 -0.601858 1 Cd px 30 -0.515870 1 Cd dzz
25 -0.506883 1 Cd dxx 28 -0.499361 1 Cd dyy
Vector 41 Occ=0.000000D+00 E= 8.373267D-05
MO Center= -9.1D-02, -6.6D-09, -4.9D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.255379 1 Cd s 16 2.846317 1 Cd px
53 -2.560094 2 Br s 52 1.854794 2 Br s
69 1.851362 2 Br px 66 1.704260 2 Br px
90 -1.236859 2 Br dxx 5 -0.935013 1 Cd s
109 -0.675222 2 Br fxyy 111 -0.674584 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 2.379552D-02
MO Center= -9.6D-01, -8.9D-09, -3.2D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.321798 1 Cd py 17 -1.271354 1 Cd py
67 0.810737 2 Br py 61 0.671347 2 Br py
15 0.496438 1 Cd pz 18 -0.477493 1 Cd pz
112 -0.460894 2 Br fyyy 114 -0.462545 2 Br fyzz
58 0.417881 2 Br py 107 -0.351467 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 2.752351D-02
MO Center= -8.9D-01, 2.3D-09, -5.5D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.332227 1 Cd pz 18 -1.262315 1 Cd pz
68 0.695960 2 Br pz 62 0.600277 2 Br pz
14 -0.500356 1 Cd py 17 0.474098 1 Cd py
113 -0.409744 2 Br fyyz 115 -0.410783 2 Br fzzz
59 0.374296 2 Br pz 108 -0.309981 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 7.118462D-02
MO Center= 1.3D+00, 1.6D-09, 8.3D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.471757 2 Br s 6 -3.730282 1 Cd s
69 -2.391562 2 Br px 95 -2.347597 2 Br dzz
93 -2.254020 2 Br dyy 52 1.806471 2 Br s
90 -1.259843 2 Br dxx 87 -1.147417 2 Br dyy
89 -1.116455 2 Br dzz 51 -1.088517 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.024394D-01
MO Center= 2.4D+00, 2.2D-08, 1.8D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.643201 2 Br s 52 2.885599 2 Br s
66 -2.516513 2 Br px 90 -2.008927 2 Br dxx
60 -1.901682 2 Br px 93 -1.567766 2 Br dyy
95 -1.564976 2 Br dzz 106 1.320977 2 Br fxxx
109 1.291499 2 Br fxyy 111 1.296950 2 Br fxzz
Vector 46 Occ=0.000000D+00 E= 1.146478D-01
MO Center= 1.7D+00, -2.6D-08, -9.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.414925 2 Br py 61 2.383516 2 Br py
107 -1.726182 2 Br fxxy 114 -1.694537 2 Br fyzz
112 -1.677680 2 Br fyyy 70 -1.540133 2 Br py
58 1.482378 2 Br py 68 1.282577 2 Br pz
64 -1.203843 2 Br py 102 -0.959743 2 Br fyyy
Vector 47 Occ=0.000000D+00 E= 1.266690D-01
MO Center= 1.7D+00, 3.5D-09, -7.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.489550 2 Br pz 62 2.497951 2 Br pz
108 -1.789408 2 Br fxxz 115 -1.768608 2 Br fzzz
113 -1.751078 2 Br fyyz 59 1.550158 2 Br pz
71 -1.514245 2 Br pz 67 -1.310605 2 Br py
65 -1.249333 2 Br pz 103 -1.002011 2 Br fyyz
Vector 48 Occ=0.000000D+00 E= 1.800950D-01
MO Center= 5.7D-01, -2.2D-09, -2.6D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 4.018177 2 Br px 60 2.141720 2 Br px
106 -1.849902 2 Br fxxx 111 -1.720296 2 Br fxzz
90 -1.675681 2 Br dxx 13 1.632021 1 Cd px
109 -1.630499 2 Br fxyy 57 1.284358 2 Br px
5 -1.148840 1 Cd s 63 -1.079042 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.109545D-01
MO Center= -9.4D-01, -1.1D-09, -1.4D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.444348 1 Cd dyz 34 -0.631270 1 Cd dyy
36 0.631290 1 Cd dzz 29 -0.499072 1 Cd dyz
110 -0.405587 2 Br fxyz 23 -0.385021 1 Cd dyz
88 -0.341643 2 Br dyz 28 0.218131 1 Cd dyy
30 -0.218127 1 Cd dzz 109 0.177246 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.111913D-01
MO Center= -9.4D-01, -1.7D-09, -9.9D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.260378 1 Cd dyz 34 0.768431 1 Cd dyy
36 -0.673423 1 Cd dzz 29 -0.435378 1 Cd dyz
110 -0.349142 2 Br fxyz 23 -0.335911 1 Cd dyz
109 -0.312713 2 Br fxyy 88 -0.294795 2 Br dyz
66 0.268858 2 Br px 30 0.257642 1 Cd dzz
Vector 51 Occ=0.000000D+00 E= 2.917754D-01
MO Center= -4.0D-01, -1.7D-08, -6.3D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.780839 1 Cd dxy 107 0.894271 2 Br fxxy
67 -0.804934 2 Br py 33 0.668845 1 Cd dxz
26 -0.556062 1 Cd dxy 85 0.478732 2 Br dxy
20 -0.455651 1 Cd dxy 61 -0.349471 2 Br py
108 0.335869 2 Br fxxz 91 0.313692 2 Br dxy
Vector 52 Occ=0.000000D+00 E= 3.002002D-01
MO Center= -4.4D-01, 2.0D-09, -7.3D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.838989 1 Cd dxz 108 0.931328 2 Br fxxz
68 -0.860709 2 Br pz 32 -0.690685 1 Cd dxy
27 -0.565770 1 Cd dxz 92 0.552940 2 Br dxz
21 -0.459773 1 Cd dxz 62 -0.417019 2 Br pz
107 -0.349786 2 Br fxxy 67 0.323264 2 Br py
Vector 53 Occ=0.000000D+00 E= 3.307275D-01
MO Center= 1.5D+00, 1.6D-09, 5.4D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.655524 2 Br s 6 -1.404145 1 Cd s
88 1.314951 2 Br dyz 94 -1.204485 2 Br dyz
93 -1.129534 2 Br dyy 87 0.929969 2 Br dyy
16 -0.728007 1 Cd px 90 0.724960 2 Br dxx
66 -0.658032 2 Br px 69 -0.636353 2 Br px
Vector 54 Occ=0.000000D+00 E= 3.334952D-01
MO Center= 1.5D+00, 8.0D-10, 2.5D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.607839 2 Br dyz 94 -1.468282 2 Br dyz
87 -0.703043 2 Br dyy 89 0.703044 2 Br dzz
93 0.642023 2 Br dyy 95 -0.642020 2 Br dzz
35 0.374448 1 Cd dyz 76 -0.257247 2 Br dyz
110 -0.246444 2 Br fxyz 34 -0.163732 1 Cd dyy
Vector 55 Occ=0.000000D+00 E= 3.386914D-01
MO Center= 1.6D+00, -1.2D-09, -1.8D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.205192 2 Br dxy 85 2.011771 2 Br dxy
92 -0.828223 2 Br dxz 86 0.755578 2 Br dxz
107 -0.679396 2 Br fxxy 32 -0.460827 1 Cd dxy
17 -0.412726 1 Cd py 61 0.292919 2 Br py
73 -0.294183 2 Br dxy 108 -0.255166 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 3.562137D-01
MO Center= 9.0D-01, 2.9D-10, -1.2D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.806475 1 Cd s 53 -3.670156 2 Br s
52 2.532679 2 Br s 90 -2.263736 2 Br dxx
66 2.103961 2 Br px 16 2.057115 1 Cd px
69 1.536230 2 Br px 31 1.216969 1 Cd dxx
89 -1.085503 2 Br dzz 95 0.880140 2 Br dzz
Vector 57 Occ=0.000000D+00 E= 3.612867D-01
MO Center= 1.6D+00, -2.6D-10, 5.6D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.137940 2 Br dxz 86 2.072421 2 Br dxz
91 0.802964 2 Br dxy 85 -0.778357 2 Br dxy
108 -0.608565 2 Br fxxz 18 -0.374896 1 Cd pz
33 -0.309790 1 Cd dxz 74 -0.305547 2 Br dxz
62 0.286849 2 Br pz 107 0.228565 2 Br fxxy
Vector 58 Occ=0.000000D+00 E= 4.716092D-01
MO Center= 3.4D-01, 8.1D-09, 8.6D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.468065 2 Br s 5 -4.461681 1 Cd s
84 -2.518862 2 Br dxx 31 2.098584 1 Cd dxx
51 -1.855064 2 Br s 95 -1.830834 2 Br dzz
60 1.817905 2 Br px 93 -1.740250 2 Br dyy
66 1.725678 2 Br px 53 1.644896 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.065267D-01
MO Center= 1.6D+00, -1.3D-12, 4.7D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.176896 2 Br fyzz 113 1.345593 2 Br fyyz
112 -0.799446 2 Br fyyy 115 -0.252200 2 Br fzzz
104 -0.229774 2 Br fyzz 62 -0.205438 2 Br pz
68 -0.155311 2 Br pz 59 -0.100535 2 Br pz
105 0.098471 2 Br fzzz 33 0.084922 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 5.066451D-01
MO Center= 1.6D+00, 4.5D-11, 8.0D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.289057 2 Br fyyz 114 -1.046514 2 Br fyzz
115 -0.686988 2 Br fzzz 112 0.551119 2 Br fyyy
61 -0.210248 2 Br py 103 -0.182735 2 Br fyyz
104 0.174292 2 Br fyzz 67 -0.158656 2 Br py
58 -0.103240 2 Br py 105 0.092686 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.150330D-01
MO Center= 1.5D+00, 2.0D-10, 1.4D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.099776 2 Br fxyz 109 -1.355491 2 Br fxyy
111 1.355469 2 Br fxzz 35 0.363461 1 Cd dyz
100 -0.288039 2 Br fxyz 34 -0.158932 1 Cd dyy
36 0.158938 1 Cd dzz 99 0.125951 2 Br fxyy
101 -0.125959 2 Br fxzz 94 -0.095582 2 Br dyz
Vector 62 Occ=0.000000D+00 E= 5.153318D-01
MO Center= 1.5D+00, 2.4D-10, 6.0D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.698871 2 Br fxyz 109 1.900329 2 Br fxyy
111 -1.185623 2 Br fxzz 52 -0.816209 2 Br s
5 0.528356 1 Cd s 66 -0.502120 2 Br px
60 -0.430714 2 Br px 90 0.319061 2 Br dxx
35 0.316462 1 Cd dyz 36 -0.283473 1 Cd dzz
Vector 63 Occ=0.000000D+00 E= 6.195590D-01
MO Center= 1.1D+00, 1.9D-08, 7.1D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.275686 2 Br fxxy 61 -1.849100 2 Br py
32 -1.366764 1 Cd dxy 108 1.230279 2 Br fxxz
91 -1.084627 2 Br dxy 58 -0.967467 2 Br py
62 -0.694485 2 Br pz 104 0.553394 2 Br fyzz
102 0.536988 2 Br fyyy 33 -0.513328 1 Cd dxz
Vector 64 Occ=0.000000D+00 E= 6.377604D-01
MO Center= 1.1D+00, -5.4D-09, 1.5D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.386354 2 Br fxxz 62 -2.020160 2 Br pz
33 -1.327177 1 Cd dxz 107 -1.271842 2 Br fxxy
92 -1.068781 2 Br dxz 59 -1.054207 2 Br pz
61 0.758728 2 Br py 105 0.601605 2 Br fzzz
103 0.584844 2 Br fyyz 68 -0.502647 2 Br pz
Vector 65 Occ=0.000000D+00 E= 6.654729D-01
MO Center= 1.7D+00, -5.6D-08, -5.0D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.081981 2 Br s 5 -6.890496 1 Cd s
51 -5.966422 2 Br s 53 5.690356 2 Br s
87 -4.603503 2 Br dyy 89 -4.608296 2 Br dzz
90 -4.556331 2 Br dxx 84 -4.434151 2 Br dxx
93 -4.132397 2 Br dyy 95 -4.134657 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 6.908630D-01
MO Center= 1.6D+00, 4.8D-08, 1.8D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.070401 2 Br py 114 -4.992620 2 Br fyzz
112 -4.947938 2 Br fyyy 58 4.750183 2 Br py
67 4.415404 2 Br py 107 -4.305128 2 Br fxxy
62 3.406629 2 Br pz 97 -2.625778 2 Br fxxy
102 -2.601429 2 Br fyyy 104 -2.612815 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 7.143912D-01
MO Center= 1.6D+00, -4.4D-09, 1.2D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.245129 2 Br pz 115 -5.011098 2 Br fzzz
113 -4.968379 2 Br fyyz 59 4.847815 2 Br pz
68 4.383316 2 Br pz 108 -4.297108 2 Br fxxz
61 -3.472251 2 Br py 98 -2.665477 2 Br fxxz
103 -2.641136 2 Br fyyz 105 -2.653763 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 7.185106D-01
MO Center= 1.5D+00, 3.0D-10, 8.6D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 9.763981 2 Br px 111 -5.817064 2 Br fxzz
109 -5.698887 2 Br fxyy 106 -5.159215 2 Br fxxx
57 5.128600 2 Br px 66 5.073534 2 Br px
99 -2.836690 2 Br fxyy 101 -2.842678 2 Br fxzz
96 -2.772502 2 Br fxxx 63 -2.668984 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.635224D-01
MO Center= -2.1D-01, 2.0D-08, 1.9D-08, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.046034 2 Br s 4 3.557634 1 Cd s
6 -3.074422 1 Cd s 52 2.193521 2 Br s
93 -1.505545 2 Br dyy 95 -1.511235 2 Br dzz
36 1.108843 1 Cd dzz 34 1.100739 1 Cd dyy
69 -1.047128 2 Br px 2 -1.028141 1 Cd s
Vector 70 Occ=0.000000D+00 E= 8.731356D-01
MO Center= 9.5D-02, 7.6D-09, 7.6D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.151160 1 Cd s 31 -4.501704 1 Cd dxx
4 -4.083082 1 Cd s 66 -3.189995 2 Br px
90 2.341051 2 Br dxx 13 -2.322564 1 Cd px
34 -2.295269 1 Cd dyy 36 -2.291395 1 Cd dzz
111 1.949088 2 Br fxzz 109 1.869735 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 1.318514D+00
MO Center= 2.3D-01, 2.4D-08, 2.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 61.039009 1 Cd s 52 -44.261868 2 Br s
34 -16.685431 1 Cd dyy 36 -16.686477 1 Cd dzz
31 -16.587438 1 Cd dxx 84 13.176955 2 Br dxx
51 13.084915 2 Br s 87 12.648886 2 Br dyy
89 12.642128 2 Br dzz 28 -8.272299 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.551867D+00
MO Center= -8.9D-01, 3.3D-08, 1.3D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.230085 1 Cd py 14 -1.437832 1 Cd py
8 -1.090067 1 Cd py 61 -1.034650 2 Br py
97 0.847812 2 Br fxxy 12 0.837574 1 Cd pz
79 -0.707747 2 Br dxy 85 0.674069 2 Br dxy
58 -0.592091 2 Br py 15 -0.540020 1 Cd pz
Vector 73 Occ=0.000000D+00 E= 1.554591D+00
MO Center= -3.1D-01, -4.6D-08, 6.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 58.342523 1 Cd s 52 46.770012 2 Br s
31 -16.580253 1 Cd dxx 34 -15.735579 1 Cd dyy
36 -15.734123 1 Cd dzz 51 -14.219971 2 Br s
87 -13.598878 2 Br dyy 89 -13.538229 2 Br dzz
84 -13.304540 2 Br dxx 53 8.732151 2 Br s
Vector 74 Occ=0.000000D+00 E= 1.556071D+00
MO Center= -1.0D+00, 2.7D-08, -6.8D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.295750 1 Cd pz 15 -1.488121 1 Cd pz
9 -1.119728 1 Cd pz 62 -1.003626 2 Br pz
11 -0.862237 1 Cd py 98 0.711611 2 Br fxxz
59 -0.574606 2 Br pz 14 0.558908 1 Cd py
18 0.535217 1 Cd pz 80 -0.517631 2 Br dxz
Vector 75 Occ=0.000000D+00 E= 1.621918D+00
MO Center= 1.6D+00, -3.7D-10, -1.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.750459 2 Br dyz 88 -1.745148 2 Br dyz
87 -1.448555 2 Br dyy 52 1.164110 2 Br s
81 1.113749 2 Br dyy 83 -0.887962 2 Br dzz
60 -0.848632 2 Br px 94 0.717282 2 Br dyz
89 0.547082 2 Br dzz 76 -0.509369 2 Br dyz
Vector 76 Occ=0.000000D+00 E= 1.624071D+00
MO Center= 1.6D+00, 1.7D-11, -1.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.039638 2 Br dyz 88 -2.032307 2 Br dyz
81 -0.891810 2 Br dyy 83 0.891817 2 Br dzz
87 0.888603 2 Br dyy 89 -0.888612 2 Br dzz
94 0.835168 2 Br dyz 76 -0.593539 2 Br dyz
100 -0.564607 2 Br fxyz 93 -0.365168 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.632211D+00
MO Center= 1.2D+00, -5.6D-09, -2.1D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.439325 2 Br dxy 79 2.384671 2 Br dxy
91 1.024145 2 Br dxy 86 -0.916159 2 Br dxz
80 0.895632 2 Br dxz 11 0.797124 1 Cd py
61 -0.692545 2 Br py 73 -0.687913 2 Br dxy
107 0.664790 2 Br fxxy 14 -0.553500 1 Cd py
Vector 78 Occ=0.000000D+00 E= 1.659544D+00
MO Center= 1.4D+00, 1.8D-10, -2.4D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.370381 2 Br dxz 80 2.336517 2 Br dxz
92 0.990273 2 Br dxz 85 0.890267 2 Br dxy
79 -0.877548 2 Br dxy 103 0.798492 2 Br fyyz
104 0.682112 2 Br fyzz 108 0.683820 2 Br fxxz
74 -0.674464 2 Br dxz 62 -0.603650 2 Br pz
Vector 79 Occ=0.000000D+00 E= 1.666748D+00
MO Center= 1.6D+00, -6.5D-10, 2.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.062130 2 Br fyyz 113 -2.065144 2 Br fyyz
104 -1.431364 2 Br fyzz 114 1.037849 2 Br fyzz
105 -0.931549 2 Br fzzz 102 0.714536 2 Br fyyy
115 0.658469 2 Br fzzz 97 -0.442895 2 Br fxxy
107 0.442378 2 Br fxxy 112 -0.425613 2 Br fyyy
Vector 80 Occ=0.000000D+00 E= 1.667666D+00
MO Center= 1.6D+00, 1.6D-10, 3.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.892670 2 Br fyzz 114 -1.971977 2 Br fyzz
103 1.607157 2 Br fyyz 113 -1.096899 2 Br fyyz
102 -0.986218 2 Br fyyy 86 0.759431 2 Br dxz
80 -0.735993 2 Br dxz 112 0.672861 2 Br fyyy
105 -0.477091 2 Br fzzz 92 -0.358291 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 1.673267D+00
MO Center= 1.6D+00, 1.6D-09, -5.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.639314 2 Br fxyz 99 2.513141 2 Br fxyy
110 -2.487736 2 Br fxyz 5 1.745767 1 Cd s
101 -1.648480 2 Br fxzz 109 -1.608186 2 Br fxyy
111 1.236585 2 Br fxzz 60 -0.576077 2 Br px
34 -0.467817 1 Cd dyy 36 -0.422182 1 Cd dzz
Vector 82 Occ=0.000000D+00 E= 1.675228D+00
MO Center= 1.6D+00, 6.3D-10, 4.7D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.199104 2 Br fxyz 110 -2.870356 2 Br fxyz
99 -1.836041 2 Br fxyy 101 1.836050 2 Br fxzz
109 1.255053 2 Br fxyy 111 -1.255055 2 Br fxzz
82 0.273542 2 Br dyz 88 -0.271366 2 Br dyz
29 -0.119579 1 Cd dyz 81 -0.119607 2 Br dyy
Vector 83 Occ=0.000000D+00 E= 1.704493D+00
MO Center= 1.3D+00, 3.1D-09, 3.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.998552 2 Br s 5 13.288310 1 Cd s
60 -5.627879 2 Br px 89 -4.950552 2 Br dzz
87 -4.541031 2 Br dyy 51 -4.128333 2 Br s
31 -4.017377 1 Cd dxx 34 -3.434293 1 Cd dyy
36 -3.440511 1 Cd dzz 57 -3.216534 2 Br px
Vector 84 Occ=0.000000D+00 E= 1.726925D+00
MO Center= 1.7D+00, -3.4D-09, -1.2D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.928967 2 Br fxxy 107 -2.875312 2 Br fxxy
104 -1.435745 2 Br fyzz 61 1.254861 2 Br py
98 1.100059 2 Br fxxz 102 -1.080836 2 Br fyyy
108 -1.079910 2 Br fxxz 85 -0.746620 2 Br dxy
58 0.717637 2 Br py 79 0.631309 2 Br dxy
Vector 85 Occ=0.000000D+00 E= 1.757884D+00
MO Center= 1.7D+00, 4.6D-10, -1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.972404 2 Br fxxz 108 -2.860373 2 Br fxxz
105 -1.224200 2 Br fzzz 62 1.216221 2 Br pz
97 -1.116374 2 Br fxxy 107 1.074295 2 Br fxxy
103 -0.981435 2 Br fyyz 104 0.775927 2 Br fyzz
86 -0.733438 2 Br dxz 59 0.701107 2 Br pz
Vector 86 Occ=0.000000D+00 E= 1.846740D+00
MO Center= 1.2D+00, -3.5D-09, -3.4D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.993963 1 Cd s 34 -6.662647 1 Cd dyy
36 -6.659770 1 Cd dzz 31 -5.323269 1 Cd dxx
52 -3.840495 2 Br s 25 -3.587084 1 Cd dxx
30 -3.210266 1 Cd dzz 28 -3.185441 1 Cd dyy
101 3.119499 2 Br fxzz 60 -3.081323 2 Br px
Vector 87 Occ=0.000000D+00 E= 1.895230D+00
MO Center= 1.9D-01, -1.9D-08, -2.0D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.483099 1 Cd s 34 -14.609258 1 Cd dyy
36 -14.612646 1 Cd dzz 31 -14.229595 1 Cd dxx
52 13.443988 2 Br s 60 -10.375975 2 Br px
28 -7.480799 1 Cd dyy 30 -7.464822 1 Cd dzz
25 -7.277051 1 Cd dxx 57 -5.963577 2 Br px
Vector 88 Occ=0.000000D+00 E= 1.988240D+00
MO Center= 1.4D+00, 2.2D-08, 8.2D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.517036 2 Br py 58 13.489412 2 Br py
62 8.832736 2 Br pz 64 -7.923530 2 Br py
112 -7.623232 2 Br fyyy 114 -7.631231 2 Br fyzz
107 -7.477013 2 Br fxxy 97 -6.751360 2 Br fxxy
102 -6.537289 2 Br fyyy 104 -6.518087 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.014807D+00
MO Center= 1.4D+00, -5.4D-09, 1.4D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.339971 2 Br pz 59 13.384355 2 Br pz
61 -8.766215 2 Br py 65 -7.849754 2 Br pz
113 -7.525652 2 Br fyyz 115 -7.532942 2 Br fzzz
108 -7.400690 2 Br fxxz 98 -6.721235 2 Br fxxz
103 -6.508486 2 Br fyyz 105 -6.490108 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.070721D+00
MO Center= -1.2D+00, -1.5D-09, -2.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.203192 1 Cd dyz 23 -1.496963 1 Cd dyz
35 -1.066487 1 Cd dyz 28 -0.947500 1 Cd dyy
30 0.947449 1 Cd dzz 22 0.643758 1 Cd dyy
24 -0.643769 1 Cd dzz 34 0.458608 1 Cd dyy
36 -0.458669 1 Cd dzz 110 -0.430601 2 Br fxyz
Vector 91 Occ=0.000000D+00 E= 2.070739D+00
MO Center= -1.2D+00, -2.3D-09, -1.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.894832 1 Cd dyz 23 -1.287433 1 Cd dyz
30 -1.104963 1 Cd dzz 28 1.098098 1 Cd dyy
35 -0.917264 1 Cd dyz 22 -0.749168 1 Cd dyy
24 0.747689 1 Cd dzz 34 -0.537621 1 Cd dyy
36 0.528852 1 Cd dzz 110 -0.371494 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.083511D+00
MO Center= 4.2D-01, -6.9D-08, -7.2D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.217815 1 Cd s 60 20.240721 2 Br px
52 12.815525 2 Br s 57 11.637337 2 Br px
31 -8.623772 1 Cd dxx 34 -8.011321 1 Cd dyy
36 -8.010114 1 Cd dzz 109 -7.116914 2 Br fxyy
111 -7.133459 2 Br fxzz 63 -6.949614 2 Br px
Vector 93 Occ=0.000000D+00 E= 2.155350D+00
MO Center= -1.0D+00, 3.2D-08, 1.2D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.571390 2 Br py 58 3.201930 2 Br py
26 2.783241 1 Cd dxy 62 2.092505 2 Br pz
112 -2.027709 2 Br fyyy 114 -2.029673 2 Br fyzz
64 -1.923357 2 Br py 20 -1.807768 1 Cd dxy
97 -1.746325 2 Br fxxy 32 -1.628999 1 Cd dxy
Vector 94 Occ=0.000000D+00 E= 2.158337D+00
MO Center= -9.6D-01, -4.4D-09, 1.3D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.587771 2 Br pz 59 3.783032 2 Br pz
27 2.756273 1 Cd dxz 61 -2.474244 2 Br py
113 -2.349156 2 Br fyyz 115 -2.351386 2 Br fzzz
65 -2.260147 2 Br pz 98 -2.049583 2 Br fxxz
21 -1.788829 1 Cd dxz 103 -1.782508 2 Br fyyz
Vector 95 Occ=0.000000D+00 E= 2.348035D+00
MO Center= -5.9D-01, 1.1D-08, 1.1D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.927553 1 Cd s 60 11.337886 2 Br px
57 6.432654 2 Br px 34 -5.066780 1 Cd dyy
36 -5.066484 1 Cd dzz 25 -3.954295 1 Cd dxx
106 -3.904872 2 Br fxxx 109 -3.853490 2 Br fxyy
111 -3.845224 2 Br fxzz 63 -3.748127 2 Br px
Vector 96 Occ=0.000000D+00 E= 2.359934D+00
MO Center= -1.2D+00, 6.3D-11, 8.1D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.088494 1 Cd fyyz 45 -1.123060 1 Cd fyzz
46 -0.694866 1 Cd fzzz 43 0.377825 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.359934D+00
MO Center= -1.2D+00, 1.6D-10, 3.2D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.086601 1 Cd fyzz 44 1.128131 1 Cd fyyz
43 -0.696762 1 Cd fyyy 46 -0.372756 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.361019D+00
MO Center= -1.2D+00, 2.3D-10, 5.9D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.855623 1 Cd fxyy 42 -1.848465 1 Cd fxzz
41 1.126764 1 Cd fxyz 111 -0.093112 2 Br fxzz
99 -0.091988 2 Br fxyy 60 0.059565 2 Br px
101 0.057609 2 Br fxzz 109 0.053584 2 Br fxyy
5 0.045768 1 Cd s 100 -0.045569 2 Br fxyz
Vector 99 Occ=0.000000D+00 E= 2.361019D+00
MO Center= -1.2D+00, 1.2D-10, 2.9D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.704102 1 Cd fxyz 42 0.565010 1 Cd fxzz
40 -0.561785 1 Cd fxyy 100 -0.149531 2 Br fxyz
110 0.146653 2 Br fxyz 29 -0.034509 1 Cd dyz
109 -0.031183 2 Br fxyy 101 -0.030451 2 Br fxzz
94 -0.028655 2 Br dyz 88 0.027857 2 Br dyz
Vector 100 Occ=0.000000D+00 E= 2.379403D+00
MO Center= -1.2D+00, 1.6D-09, 6.3D-10, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.271081 1 Cd fxxy 61 1.598910 2 Br py
107 -1.011583 2 Br fxxy 58 0.930745 2 Br py
39 0.852972 1 Cd fxxz 62 0.600518 2 Br pz
64 -0.575269 2 Br py 45 -0.569166 1 Cd fyzz
43 -0.562477 1 Cd fyyy 102 -0.503253 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.380515D+00
MO Center= -1.2D+00, -3.2D-10, 7.2D-10, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.269260 1 Cd fxxz 62 1.763825 2 Br pz
108 -1.072870 2 Br fxxz 59 1.024982 2 Br pz
38 -0.852288 1 Cd fxxy 61 -0.662457 2 Br py
65 -0.629438 2 Br pz 46 -0.565203 1 Cd fzzz
44 -0.558871 1 Cd fyyz 103 -0.553761 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.477250D+00
MO Center= -8.3D-01, -7.4D-10, -7.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.271781 2 Br px 52 5.444602 2 Br s
57 4.133880 2 Br px 106 -3.103478 2 Br fxxx
99 -2.480293 2 Br fxyy 101 -2.491680 2 Br fxzz
63 -2.352689 2 Br px 51 -1.893022 2 Br s
87 -1.788192 2 Br dyy 89 -1.793589 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.532599D+00
MO Center= -1.2D+00, 3.8D-09, 3.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 25.409890 1 Cd s 4 16.894949 1 Cd s
3 -6.485615 1 Cd s 25 -6.281899 1 Cd dxx
52 6.087286 2 Br s 28 -6.038664 1 Cd dyy
30 -6.039052 1 Cd dzz 34 -6.057387 1 Cd dyy
36 -6.057155 1 Cd dzz 31 -5.608597 1 Cd dxx
Vector 104 Occ=0.000000D+00 E= 4.001346D+00
MO Center= 1.4D+00, 2.4D-09, 1.8D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.435490 2 Br px 51 -6.998939 2 Br s
49 6.290187 2 Br s 5 -6.114106 1 Cd s
52 5.137577 2 Br s 50 4.825923 2 Br s
57 4.494269 2 Br px 96 -3.129223 2 Br fxxx
99 -3.060676 2 Br fxyy 101 -3.064376 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 4.083340D+00
MO Center= 1.6D+00, -1.6D-09, -6.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.603996 2 Br py 58 19.586763 2 Br py
62 13.748097 2 Br pz 97 -13.210668 2 Br fxxy
102 -13.186934 2 Br fyyy 104 -13.194767 2 Br fyzz
107 -9.072124 2 Br fxxy 112 -9.105116 2 Br fyyy
114 -9.100538 2 Br fyzz 64 -8.493478 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.120896D+00
MO Center= 1.6D+00, 4.6D-11, -1.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.483859 2 Br pz 59 19.519208 2 Br pz
61 -13.702990 2 Br py 98 -13.171014 2 Br fxxz
103 -13.151440 2 Br fyyz 105 -13.159398 2 Br fzzz
108 -9.036972 2 Br fxxz 113 -9.066968 2 Br fyyz
115 -9.062188 2 Br fzzz 65 -8.454661 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.183910D+00
MO Center= 1.8D+00, -2.3D-10, -5.6D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 40.896603 2 Br px 57 21.949664 2 Br px
99 -14.609490 2 Br fxyy 101 -14.621714 2 Br fxzz
96 -14.524939 2 Br fxxx 106 -10.596438 2 Br fxxx
109 -10.406280 2 Br fxyy 111 -10.398700 2 Br fxzz
63 -9.708113 2 Br px 5 7.057389 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.172173D+00
MO Center= -1.2D+00, -1.2D-08, -4.7D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.194665 1 Cd fxxy 43 -2.188589 1 Cd fyyy
45 -2.188626 1 Cd fyzz 11 2.037481 1 Cd py
8 1.741982 1 Cd py 61 0.884293 2 Br py
39 -0.824269 1 Cd fxxz 44 -0.821940 1 Cd fyyz
46 -0.822008 1 Cd fzzz 14 -0.801836 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.173008D+00
MO Center= -1.2D+00, 2.2D-09, -5.7D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.194667 1 Cd fxxz 44 -2.188585 1 Cd fyyz
46 -2.188622 1 Cd fzzz 12 2.037667 1 Cd pz
9 1.741892 1 Cd pz 62 0.890906 2 Br pz
38 0.824270 1 Cd fxxy 43 0.821979 1 Cd fyyy
45 0.822048 1 Cd fyzz 15 -0.801975 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.344792D+00
MO Center= -1.1D+00, -4.4D-10, -4.4D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.882262 1 Cd s 34 -2.586362 1 Cd dyy
36 -2.586285 1 Cd dzz 10 -2.524315 1 Cd px
37 2.401243 1 Cd fxxx 40 2.372696 1 Cd fxyy
42 2.372770 1 Cd fxzz 31 -2.081311 1 Cd dxx
52 2.030763 2 Br s 7 -1.788508 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.024145D+00
MO Center= 1.6D+00, -1.7D-10, -1.7D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.126937 2 Br s 52 41.664338 2 Br s
49 35.804906 2 Br s 51 -20.737514 2 Br s
84 -18.463898 2 Br dxx 87 -18.435940 2 Br dyy
89 -18.433393 2 Br dzz 78 -13.227329 2 Br dxx
81 -13.249514 2 Br dyy 83 -13.251914 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.052568D+01
MO Center= -1.2D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.693453 1 Cd s 5 15.881222 1 Cd s
19 -15.402795 1 Cd dxx 22 -15.435607 1 Cd dyy
24 -15.435608 1 Cd dzz 2 -13.833984 1 Cd s
25 -5.651212 1 Cd dxx 28 -5.546182 1 Cd dyy
30 -5.546188 1 Cd dzz 3 4.140692 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.972635D+01
MO Center= -1.2D+00, -1.8D-10, -1.8D-10, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.511005 1 Cd s 2 -13.916368 1 Cd s
5 10.970679 1 Cd s 19 -10.614220 1 Cd dxx
22 -10.627874 1 Cd dyy 24 -10.627872 1 Cd dzz
3 6.518816 1 Cd s 1 4.392303 1 Cd s
25 -3.487623 1 Cd dxx 28 -3.438922 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738457D+01
MO Center= 1.6D+00, 3.4D-13, 3.4D-13, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.559082 2 Br s 72 -15.973326 2 Br dxx
75 -15.972910 2 Br dyy 77 -15.972913 2 Br dzz
48 15.305996 2 Br s 51 13.113960 2 Br s
50 5.230751 2 Br s 78 -4.089880 2 Br dxx
81 -4.092276 2 Br dyy 83 -4.092279 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190957D+02
MO Center= -1.2D+00, -1.6D-11, -1.7D-11, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.143665 1 Cd s 2 -6.049787 1 Cd s
19 -3.904952 1 Cd dxx 22 -3.909478 1 Cd dyy
24 -3.909477 1 Cd dzz 5 3.652945 1 Cd s
1 3.379474 1 Cd s 3 2.741705 1 Cd s
25 -1.203384 1 Cd dxx 28 -1.187076 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813178D+02
MO Center= 1.6D+00, -1.4D-16, -2.2D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000675 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.210264D+01
MO Center= 1.6D+00, -8.3D-14, -1.8D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968776 2 Br s 49 -0.061455 2 Br s
52 -0.040802 2 Br s 50 -0.032434 2 Br s
72 0.030904 2 Br dxx 75 0.030960 2 Br dyy
77 0.030891 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601780D+01
MO Center= 1.6D+00, -8.3D-14, -3.5D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936290 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.601449D+01
MO Center= 1.6D+00, 8.4D-14, 2.0D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000215 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.601307D+01
MO Center= 1.6D+00, 1.9D-14, -6.3D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936287 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.685966D+00
MO Center= 1.6D+00, -2.7D-12, -4.0D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938768 2 Br s 51 0.061936 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.563624D+00
MO Center= 1.6D+00, -3.9D-13, -1.1D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940692 2 Br py 59 0.353304 2 Br pz
61 0.057668 2 Br py 64 0.036012 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.552179D+00
MO Center= 1.6D+00, 1.2D-12, 1.6D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007657 2 Br px 60 0.066219 2 Br px
63 0.036355 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.547226D+00
MO Center= 1.6D+00, -1.1D-12, -7.6D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939542 2 Br pz 58 -0.352871 2 Br py
62 0.054896 2 Br pz 65 0.035795 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.227064D+00
MO Center= -1.2D+00, 8.1D-09, 8.2D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932418 1 Cd s 2 -0.736046 1 Cd s
4 0.421929 1 Cd s 1 0.205420 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.776435D+00
MO Center= -1.2D+00, -1.3D-08, -4.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823932 1 Cd py 9 0.309449 1 Cd pz
11 0.147512 1 Cd py 12 0.055402 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.775964D+00
MO Center= -1.2D+00, 2.3D-09, -6.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823989 1 Cd pz 8 -0.309471 1 Cd py
12 0.147478 1 Cd pz 11 -0.055389 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.775609D+00
MO Center= -1.2D+00, 3.4D-10, 4.7D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.880381 1 Cd px 10 0.156767 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.764054D+00
MO Center= 1.6D+00, 2.9D-13, 3.4D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.855910 2 Br dyz 75 0.794397 2 Br dyy
72 -0.609799 2 Br dxx 77 -0.184328 2 Br dzz
82 0.072867 2 Br dyz 81 0.065540 2 Br dyy
78 -0.054427 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.762530D+00
MO Center= 1.6D+00, 1.5D-12, 1.0D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.568153 2 Br dxy 74 0.588964 2 Br dxz
79 0.134157 2 Br dxy 80 0.050387 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.759058D+00
MO Center= 1.6D+00, -3.8D-14, 2.0D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.260994 2 Br dyz 75 -0.551379 2 Br dyy
77 0.551379 2 Br dzz 82 0.107757 2 Br dyz
81 -0.047118 2 Br dyy 83 0.047118 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.751159D+00
MO Center= 1.6D+00, 8.7D-14, 1.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.568002 2 Br dxz 73 -0.588907 2 Br dxy
80 0.134202 2 Br dxz 79 -0.050403 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.750841D+00
MO Center= 1.6D+00, 1.2D-13, 6.2D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.772814 2 Br dzz 72 0.750373 2 Br dxx
76 0.695508 2 Br dyz 83 -0.067019 2 Br dzz
78 0.063433 2 Br dxx 82 0.059359 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.223625D-01
MO Center= 1.5D+00, -1.1D-10, -1.2D-10, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.641895 2 Br s 52 0.395988 2 Br s
51 0.286921 2 Br s 5 0.080326 1 Cd s
87 -0.046530 2 Br dyy 53 0.041490 2 Br s
49 -0.040216 2 Br s 89 -0.038968 2 Br dzz
95 -0.030780 2 Br dzz 19 0.029769 1 Cd dxx
Vector 20 Occ=1.000000D+00 E=-6.919507D-01
MO Center= -1.1D+00, -4.2D-10, -5.3D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.635830 1 Cd dxx 22 -0.359358 1 Cd dyy
25 0.357524 1 Cd dxx 24 -0.281157 1 Cd dzz
28 -0.209276 1 Cd dyy 30 -0.164701 1 Cd dzz
31 0.142266 1 Cd dxx 34 -0.094493 1 Cd dyy
36 -0.076010 1 Cd dzz 52 -0.069049 2 Br s
Vector 21 Occ=1.000000D+00 E=-6.902648D-01
MO Center= -1.2D+00, -2.5D-09, -3.2D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.052305 1 Cd dxy 26 0.599082 1 Cd dxy
21 0.395222 1 Cd dxz 32 0.249674 1 Cd dxy
27 0.225002 1 Cd dxz 33 0.093772 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.897150D-01
MO Center= -1.2D+00, -1.8D-08, -1.1D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.052623 1 Cd dxz 27 0.599193 1 Cd dxz
20 -0.395342 1 Cd dxy 33 0.248874 1 Cd dxz
26 -0.225043 1 Cd dxy 32 -0.093472 1 Cd dxy
Vector 23 Occ=1.000000D+00 E=-6.896139D-01
MO Center= -1.2D+00, 1.8D-08, 8.7D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.848916 1 Cd dyz 29 0.483816 1 Cd dyz
22 -0.371129 1 Cd dyy 24 0.371124 1 Cd dzz
28 -0.211514 1 Cd dyy 30 0.211512 1 Cd dzz
35 0.199976 1 Cd dyz 34 -0.087425 1 Cd dyy
36 0.087425 1 Cd dzz
Vector 24 Occ=1.000000D+00 E=-6.895943D-01
MO Center= -1.2D+00, 2.1D-09, 5.6D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.739094 1 Cd dyz 24 -0.452214 1 Cd dzz
29 0.421224 1 Cd dyz 22 0.393091 1 Cd dyy
30 -0.258060 1 Cd dzz 28 0.223696 1 Cd dyy
35 0.174105 1 Cd dyz 36 -0.107347 1 Cd dzz
34 0.091778 1 Cd dyy 19 0.058825 1 Cd dxx
Vector 25 Occ=1.000000D+00 E=-5.248271D-01
MO Center= 1.0D+00, -1.2D-09, -1.3D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.448457 1 Cd s 60 -0.337877 2 Br px
63 -0.320848 2 Br px 3 -0.202085 1 Cd s
4 -0.160074 1 Cd s 66 -0.158726 2 Br px
2 0.124203 1 Cd s 57 0.106311 2 Br px
19 -0.105326 1 Cd dxx 13 0.090409 1 Cd px
Vector 26 Occ=1.000000D+00 E=-4.907511D-01
MO Center= 1.6D+00, -7.8D-11, -1.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.386811 2 Br pz 65 0.348712 2 Br pz
68 0.215161 2 Br pz 61 -0.145277 2 Br py
64 -0.130969 2 Br py 59 -0.106893 2 Br pz
108 0.090564 2 Br fxxz 67 -0.080810 2 Br py
21 -0.077121 1 Cd dxz 115 0.062020 2 Br fzzz
Vector 27 Occ=0.000000D+00 E=-4.819002D-01
MO Center= 1.6D+00, -5.0D-10, -2.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.399289 2 Br py 64 0.351435 2 Br py
67 0.219383 2 Br py 62 0.149965 2 Br pz
65 0.131991 2 Br pz 58 -0.102548 2 Br py
107 0.091923 2 Br fxxy 68 0.082396 2 Br pz
20 -0.077107 1 Cd dxy 114 0.061111 2 Br fyzz
Vector 28 Occ=0.000000D+00 E=-3.968580D-01
MO Center= -8.8D-01, 9.1D-09, 9.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.029801 1 Cd s 3 -0.438762 1 Cd s
4 -0.330318 1 Cd s 6 0.308175 1 Cd s
2 0.260360 1 Cd s 63 0.195008 2 Br px
60 0.182476 2 Br px 66 0.114152 2 Br px
52 -0.094714 2 Br s 13 -0.078510 1 Cd px
Vector 29 Occ=0.000000D+00 E=-2.257559D-01
MO Center= -1.0D+00, -1.1D-08, -4.2D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.527964 1 Cd py 17 0.483887 1 Cd py
8 -0.247752 1 Cd py 15 0.198292 1 Cd pz
18 0.181738 1 Cd pz 91 -0.135411 2 Br dxy
9 -0.093051 1 Cd pz 64 -0.075436 2 Br py
61 -0.070043 2 Br py 85 -0.064704 2 Br dxy
Vector 30 Occ=0.000000D+00 E=-2.245456D-01
MO Center= -1.0D+00, 1.6D-09, -5.7D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.524471 1 Cd pz 18 0.484139 1 Cd pz
9 -0.247416 1 Cd pz 14 -0.196980 1 Cd py
17 -0.181832 1 Cd py 92 -0.137733 2 Br dxz
8 0.092924 1 Cd py 65 -0.074647 2 Br pz
86 -0.068429 2 Br dxz 62 -0.064093 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.889018D-01
MO Center= -8.2D-01, -6.2D-10, -5.5D-10, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.640432 1 Cd px 13 0.563042 1 Cd px
53 0.348423 2 Br s 7 -0.251723 1 Cd px
50 -0.204711 2 Br s 52 -0.186584 2 Br s
51 -0.171182 2 Br s 66 0.157978 2 Br px
6 0.142273 1 Cd s 63 0.123923 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.230343D-01
MO Center= 9.7D-01, -1.5D-09, -5.6D-10, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.825674 2 Br s 5 -1.471983 1 Cd s
90 -0.652283 2 Br dxx 51 -0.491642 2 Br s
84 -0.465430 2 Br dxx 16 -0.452093 1 Cd px
93 -0.451427 2 Br dyy 52 0.426904 2 Br s
95 -0.408028 2 Br dzz 69 -0.331589 2 Br px
Vector 33 Occ=0.000000D+00 E=-8.102223D-02
MO Center= 2.6D+00, -3.7D-09, 1.8D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.351139 2 Br px 5 0.935280 1 Cd s
66 -0.484003 2 Br px 60 -0.432799 2 Br px
53 -0.402936 2 Br s 90 0.332327 2 Br dxx
111 0.171548 2 Br fxzz 109 0.170067 2 Br fxyy
16 -0.160267 1 Cd px 84 0.156944 2 Br dxx
Vector 34 Occ=0.000000D+00 E=-8.044478D-02
MO Center= 2.0D+00, 4.8D-09, -1.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.196193 2 Br pz 70 -0.449262 2 Br py
62 -0.428100 2 Br pz 68 -0.356141 2 Br pz
18 -0.233100 1 Cd pz 61 0.160785 2 Br py
15 -0.158704 1 Cd pz 92 0.146634 2 Br dxz
59 -0.142885 2 Br pz 67 0.133759 2 Br py
Vector 35 Occ=0.000000D+00 E=-7.650948D-02
MO Center= 2.0D+00, 9.1D-11, -3.3D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.204394 2 Br py 61 -0.491218 2 Br py
71 0.452342 2 Br pz 67 -0.392870 2 Br py
17 -0.223026 1 Cd py 62 -0.184490 2 Br pz
58 -0.177376 2 Br py 14 -0.164951 1 Cd py
114 0.161720 2 Br fyzz 112 0.159291 2 Br fyyy
Vector 36 Occ=0.000000D+00 E=-3.871134D-02
MO Center= 1.5D+00, -1.1D-09, -1.1D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.141609 2 Br dyz 93 -0.499175 2 Br dyy
95 0.499176 2 Br dzz 82 0.174758 2 Br dyz
76 -0.150440 2 Br dyz 88 0.121740 2 Br dyz
35 0.113623 1 Cd dyz 110 -0.106067 2 Br fxyz
81 -0.076414 2 Br dyy 83 0.076414 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-3.453421D-02
MO Center= 1.5D+00, -1.6D-11, -2.2D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.996549 2 Br dyz 95 -0.640019 2 Br dzz
93 0.499529 2 Br dyy 5 -0.492897 1 Cd s
6 0.230262 1 Cd s 82 0.151509 2 Br dyz
34 0.135464 1 Cd dyy 76 -0.130026 2 Br dyz
52 0.123845 2 Br s 89 -0.109072 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-2.701345D-02
MO Center= 6.2D-01, 2.4D-10, 5.6D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.419978 2 Br dxz 18 0.622916 1 Cd pz
91 -0.533313 2 Br dxy 68 -0.354335 2 Br pz
71 -0.270102 2 Br pz 17 -0.233954 1 Cd py
21 0.208843 1 Cd dxz 80 0.207112 2 Br dxz
113 0.207428 2 Br fyyz 115 0.207118 2 Br fzzz
Vector 39 Occ=0.000000D+00 E=-2.494163D-02
MO Center= 5.9D-01, 1.0D-08, 4.8D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.425551 2 Br dxy 17 0.637380 1 Cd py
92 0.535406 2 Br dxz 67 -0.363823 2 Br py
70 -0.272303 2 Br py 18 0.239386 1 Cd pz
20 0.211547 1 Cd dxy 112 0.212598 2 Br fyyy
114 0.211142 2 Br fyzz 79 0.206385 2 Br dxy
Vector 40 Occ=0.000000D+00 E=-9.689296D-03
MO Center= -8.6D-01, -2.3D-08, -2.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.169068 1 Cd s 6 -3.006966 1 Cd s
53 1.159095 2 Br s 36 -0.843723 1 Cd dzz
31 -0.836223 1 Cd dxx 52 -0.836412 2 Br s
34 -0.832212 1 Cd dyy 69 -0.622822 2 Br px
66 -0.594949 2 Br px 25 -0.569209 1 Cd dxx
Vector 41 Occ=0.000000D+00 E= 2.120882D-02
MO Center= -3.0D-01, 5.9D-10, 2.3D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.916891 1 Cd s 16 2.837485 1 Cd px
53 -2.519557 2 Br s 69 1.867725 2 Br px
52 1.783597 2 Br s 66 1.377564 2 Br px
90 -1.285797 2 Br dxx 109 -0.494198 2 Br fxyy
111 -0.495847 2 Br fxzz 13 -0.452091 1 Cd px
Vector 42 Occ=0.000000D+00 E= 5.126516D-02
MO Center= -9.0D-01, 5.6D-09, 2.2D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.320772 1 Cd py 17 -1.253741 1 Cd py
67 0.804706 2 Br py 61 0.650671 2 Br py
15 0.496075 1 Cd pz 18 -0.470899 1 Cd pz
112 -0.462033 2 Br fyyy 114 -0.462012 2 Br fyzz
58 0.410882 2 Br py 107 -0.343597 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 5.137321D-02
MO Center= -9.2D-01, -1.3D-09, 3.4D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.317755 1 Cd pz 18 -1.253686 1 Cd pz
68 0.848064 2 Br pz 62 0.692812 2 Br pz
14 -0.494942 1 Cd py 113 -0.486610 2 Br fyyz
115 -0.487067 2 Br fzzz 17 0.470878 1 Cd py
59 0.434679 2 Br pz 108 -0.366527 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 8.544744D-02
MO Center= 1.2D+00, -4.0D-09, -3.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.763023 2 Br s 6 -3.721015 1 Cd s
93 -2.479411 2 Br dyy 95 -2.451240 2 Br dzz
69 -2.310813 2 Br px 52 2.185145 2 Br s
90 -1.525429 2 Br dxx 89 -1.248661 2 Br dzz
87 -1.232180 2 Br dyy 51 -1.216747 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.147024D-01
MO Center= 2.3D+00, 2.0D-08, 1.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.177544 2 Br s 52 2.817974 2 Br s
66 -2.744417 2 Br px 60 -2.002916 2 Br px
90 -1.852486 2 Br dxx 106 1.427418 2 Br fxxx
93 -1.398176 2 Br dyy 95 -1.396279 2 Br dzz
109 1.392053 2 Br fxyy 111 1.394754 2 Br fxzz
Vector 46 Occ=0.000000D+00 E= 1.327893D-01
MO Center= 1.7D+00, 3.4D-09, -8.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.482665 2 Br pz 62 2.485664 2 Br pz
108 -1.799634 2 Br fxxz 113 -1.763414 2 Br fyyz
115 -1.763341 2 Br fzzz 59 1.542900 2 Br pz
71 -1.508309 2 Br pz 67 -1.307982 2 Br py
65 -1.244999 2 Br pz 98 -0.990897 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 1.351918D-01
MO Center= 1.7D+00, -1.9D-08, -7.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.481405 2 Br py 61 2.464143 2 Br py
107 -1.788458 2 Br fxxy 112 -1.762198 2 Br fyyy
114 -1.755993 2 Br fyzz 58 1.533213 2 Br py
70 -1.502352 2 Br py 68 1.307509 2 Br pz
64 -1.243553 2 Br py 97 -0.986238 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 1.966130D-01
MO Center= 5.0D-01, -3.8D-09, -3.7D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 4.041798 2 Br px 60 2.067507 2 Br px
106 -1.810855 2 Br fxxx 90 -1.771246 2 Br dxx
13 1.725113 1 Cd px 109 -1.675446 2 Br fxyy
111 -1.660682 2 Br fxzz 5 -1.402773 1 Cd s
57 1.232978 2 Br px 63 -1.040539 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.365625D-01
MO Center= -9.5D-01, 3.2D-10, -6.3D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.451121 1 Cd dyz 34 -0.634598 1 Cd dyy
36 0.634597 1 Cd dzz 29 -0.495075 1 Cd dyz
110 -0.435574 2 Br fxyz 23 -0.378863 1 Cd dyz
88 -0.302007 2 Br dyz 28 0.216504 1 Cd dyy
30 -0.216504 1 Cd dzz 109 0.190482 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.369592D-01
MO Center= -9.5D-01, 1.1D-10, 3.7D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.271353 1 Cd dyz 34 0.725699 1 Cd dyy
36 -0.727890 1 Cd dzz 29 -0.433543 1 Cd dyz
110 -0.378831 2 Br fxyz 23 -0.331738 1 Cd dyz
88 -0.253611 2 Br dyz 28 -0.249935 1 Cd dyy
30 0.245752 1 Cd dzz 111 0.234802 2 Br fxzz
Vector 51 Occ=0.000000D+00 E= 3.208061D-01
MO Center= -4.3D-01, 2.4D-09, -6.5D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.820410 1 Cd dxz 108 1.012358 2 Br fxxz
68 -0.824969 2 Br pz 32 -0.683701 1 Cd dxy
92 0.597890 2 Br dxz 27 -0.554305 1 Cd dxz
21 -0.451950 1 Cd dxz 62 -0.442572 2 Br pz
107 -0.380216 2 Br fxxy 18 0.348774 1 Cd pz
Vector 52 Occ=0.000000D+00 E= 3.212636D-01
MO Center= -4.4D-01, -1.4D-08, -5.1D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.829392 1 Cd dxy 107 1.010585 2 Br fxxy
67 -0.842779 2 Br py 33 0.687074 1 Cd dxz
91 0.635139 2 Br dxy 26 -0.555870 1 Cd dxy
20 -0.451871 1 Cd dxy 61 -0.448072 2 Br py
108 0.379551 2 Br fxxz 17 0.354562 1 Cd py
Vector 53 Occ=0.000000D+00 E= 3.666424D-01
MO Center= 1.5D+00, -4.0D-11, 2.4D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.636858 2 Br dyz 94 -1.431187 2 Br dyz
87 -0.715728 2 Br dyy 89 0.715733 2 Br dzz
93 0.625800 2 Br dyy 95 -0.625799 2 Br dzz
35 0.338395 1 Cd dyz 76 -0.259085 2 Br dyz
110 -0.250261 2 Br fxyz 34 -0.147966 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.696391D-01
MO Center= 1.2D+00, -1.3D-09, -5.3D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.962633 2 Br s 6 2.853354 1 Cd s
90 -1.575907 2 Br dxx 16 1.554704 1 Cd px
66 1.472718 2 Br px 52 1.459383 2 Br s
69 1.187373 2 Br px 95 1.116311 2 Br dzz
89 -1.086617 2 Br dzz 88 1.012437 2 Br dyz
Vector 55 Occ=0.000000D+00 E= 3.709128D-01
MO Center= 1.6D+00, 4.1D-10, -5.3D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.106245 2 Br dxz 86 2.088899 2 Br dxz
91 0.791057 2 Br dxy 85 -0.784542 2 Br dxy
108 -0.596415 2 Br fxxz 18 -0.380104 1 Cd pz
74 -0.307685 2 Br dxz 62 0.286009 2 Br pz
33 -0.236783 1 Cd dxz 107 0.224000 2 Br fxxy
Vector 56 Occ=0.000000D+00 E= 3.748199D-01
MO Center= 1.1D+00, 1.4D-09, 1.3D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.814006 1 Cd s 53 -2.663324 2 Br s
52 2.001041 2 Br s 90 -1.699000 2 Br dxx
16 1.550332 1 Cd px 66 1.539412 2 Br px
87 -1.211580 2 Br dyy 69 1.131789 2 Br px
88 -1.014184 2 Br dyz 93 0.933208 2 Br dyy
Vector 57 Occ=0.000000D+00 E= 3.752764D-01
MO Center= 1.6D+00, -8.2D-10, -2.7D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.091021 2 Br dxy 91 -2.089245 2 Br dxy
86 0.785339 2 Br dxz 92 -0.784672 2 Br dxz
107 -0.600416 2 Br fxxy 17 -0.373082 1 Cd py
73 -0.309689 2 Br dxy 61 0.305899 2 Br py
108 -0.225502 2 Br fxxz 32 -0.216363 1 Cd dxy
Vector 58 Occ=0.000000D+00 E= 4.970512D-01
MO Center= 3.3D-01, 8.5D-09, 8.6D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.577749 2 Br s 5 -4.417890 1 Cd s
84 -2.530475 2 Br dxx 31 2.067791 1 Cd dxx
60 1.969507 2 Br px 51 -1.869028 2 Br s
93 -1.803424 2 Br dyy 66 1.772990 2 Br px
95 -1.761922 2 Br dzz 53 1.585141 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.383969D-01
MO Center= 1.5D+00, 9.9D-09, 4.2D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.124875 2 Br fxyz 109 -1.366377 2 Br fxyy
111 1.366376 2 Br fxzz 35 0.374481 1 Cd dyz
100 -0.329156 2 Br fxyz 34 -0.163745 1 Cd dyy
36 0.163745 1 Cd dzz 99 0.143925 2 Br fxyy
101 -0.143927 2 Br fxzz 94 -0.096518 2 Br dyz
Vector 60 Occ=0.000000D+00 E= 5.384750D-01
MO Center= 1.6D+00, -9.9D-09, -3.5D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.268710 2 Br fyzz 113 1.198860 2 Br fyyz
112 -0.747911 2 Br fyyy 115 -0.421816 2 Br fzzz
104 -0.246074 2 Br fyzz 103 -0.136521 2 Br fyyz
102 0.083818 2 Br fyyy 105 0.040714 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.393819D-01
MO Center= 1.6D+00, 4.7D-10, -2.5D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.237940 2 Br fyyz 114 -1.278110 2 Br fyzz
115 -0.777561 2 Br fzzz 112 0.341965 2 Br fyyy
103 -0.256192 2 Br fyyz 104 0.109396 2 Br fyzz
61 0.074633 2 Br py 105 0.073627 2 Br fzzz
102 -0.067798 2 Br fyyy 67 0.067067 2 Br py
Vector 62 Occ=0.000000D+00 E= 5.410548D-01
MO Center= 1.5D+00, -1.5D-10, -1.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.735210 2 Br fxyz 111 -1.648943 2 Br fxzz
109 1.478741 2 Br fxyy 35 0.325542 1 Cd dyz
100 -0.291682 2 Br fxyz 52 0.220705 2 Br s
34 0.211986 1 Cd dyy 99 -0.195061 2 Br fxyy
36 -0.160267 1 Cd dzz 101 0.138474 2 Br fxzz
Vector 63 Occ=0.000000D+00 E= 6.500051D-01
MO Center= 1.1D+00, -4.7D-09, 1.3D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.423743 2 Br fxxz 62 -2.131109 2 Br pz
33 -1.370797 1 Cd dxz 107 -1.285890 2 Br fxxy
59 -1.111600 2 Br pz 92 -1.081393 2 Br dxz
61 0.800407 2 Br py 103 0.632465 2 Br fyyz
105 0.629740 2 Br fzzz 68 -0.541818 2 Br pz
Vector 64 Occ=0.000000D+00 E= 6.533129D-01
MO Center= 1.1D+00, 3.3D-08, 1.2D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.501530 2 Br fxxy 61 -2.285125 2 Br py
32 -1.355674 1 Cd dxy 108 1.315098 2 Br fxxz
58 -1.190554 2 Br py 91 -1.077159 2 Br dxy
62 -0.858238 2 Br pz 102 0.680826 2 Br fyyy
104 0.672675 2 Br fyzz 67 -0.617882 2 Br py
Vector 65 Occ=0.000000D+00 E= 6.861038D-01
MO Center= 1.9D+00, -5.7D-08, -5.5D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.464317 2 Br s 5 -7.061231 1 Cd s
51 -6.077770 2 Br s 53 5.693565 2 Br s
87 -4.704506 2 Br dyy 89 -4.722594 2 Br dzz
84 -4.579950 2 Br dxx 90 -4.569697 2 Br dxx
93 -4.176008 2 Br dyy 95 -4.163102 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 7.220729D-01
MO Center= 1.6D+00, -6.8D-09, 1.8D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.282743 2 Br pz 113 -5.020572 2 Br fyyz
115 -5.010458 2 Br fzzz 59 4.868784 2 Br pz
68 4.375743 2 Br pz 108 -4.265540 2 Br fxxz
61 -3.486333 2 Br py 98 -2.679184 2 Br fxxz
103 -2.659043 2 Br fyyz 105 -2.661040 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 7.264772D-01
MO Center= 1.6D+00, 3.8D-08, 1.4D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.294263 2 Br py 112 -5.025089 2 Br fyyy
114 -4.998965 2 Br fyzz 58 4.876434 2 Br py
67 4.369773 2 Br py 107 -4.219135 2 Br fxxy
62 3.490645 2 Br pz 97 -2.691343 2 Br fxxy
102 -2.667595 2 Br fyyy 104 -2.669906 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 7.356228D-01
MO Center= 1.4D+00, -1.1D-09, -6.7D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 9.739266 2 Br px 109 -5.752958 2 Br fxyy
111 -5.716159 2 Br fxzz 57 5.118277 2 Br px
106 -5.121280 2 Br fxxx 66 4.991923 2 Br px
99 -2.829952 2 Br fxyy 101 -2.836323 2 Br fxzz
96 -2.760921 2 Br fxxx 63 -2.663425 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.844879D-01
MO Center= -1.9D-01, 1.9D-08, 1.9D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.057978 2 Br s 4 3.535167 1 Cd s
6 -3.092922 1 Cd s 52 2.232018 2 Br s
93 -1.515805 2 Br dyy 95 -1.510144 2 Br dzz
66 -1.224935 2 Br px 34 1.081864 1 Cd dyy
36 1.080313 1 Cd dzz 109 1.036550 2 Br fxyy
Vector 70 Occ=0.000000D+00 E= 8.972949D-01
MO Center= 7.0D-02, 6.6D-09, 6.7D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.243064 1 Cd s 31 -4.538500 1 Cd dxx
4 -4.075112 1 Cd s 66 -3.205418 2 Br px
13 -2.319318 1 Cd px 90 2.324686 2 Br dxx
34 -2.309064 1 Cd dyy 36 -2.311569 1 Cd dzz
109 1.948116 2 Br fxyy 111 1.926832 2 Br fxzz
Vector 71 Occ=0.000000D+00 E= 1.334091D+00
MO Center= 3.0D-01, 2.3D-08, 2.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 59.482891 1 Cd s 52 -45.152470 2 Br s
34 -16.263032 1 Cd dyy 36 -16.262905 1 Cd dzz
31 -16.148309 1 Cd dxx 84 13.438577 2 Br dxx
51 13.357243 2 Br s 87 12.910835 2 Br dyy
89 12.909229 2 Br dzz 28 -8.066748 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.572151D+00
MO Center= -3.7D-01, 6.2D-07, 4.0D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 59.475599 1 Cd s 52 45.842817 2 Br s
31 -16.892109 1 Cd dxx 34 -16.038291 1 Cd dyy
36 -16.038220 1 Cd dzz 51 -13.944346 2 Br s
87 -13.298037 2 Br dyy 89 -13.302125 2 Br dzz
84 -13.044851 2 Br dxx 53 8.660459 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.572698D+00
MO Center= -1.0D+00, -6.6D-07, -2.5D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.290416 1 Cd py 14 -1.487591 1 Cd py
8 -1.120075 1 Cd py 61 -0.985461 2 Br py
12 0.860236 1 Cd pz 97 0.699029 2 Br fxxy
58 -0.563357 2 Br py 15 -0.558710 1 Cd pz
79 -0.540477 2 Br dxy 17 0.532846 1 Cd py
Vector 74 Occ=0.000000D+00 E= 1.573303D+00
MO Center= -1.0D+00, 5.4D-08, -1.4D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.283967 1 Cd pz 15 -1.482157 1 Cd pz
9 -1.117316 1 Cd pz 62 -1.010001 2 Br pz
11 -0.857814 1 Cd py 98 0.726277 2 Br fxxz
59 -0.577408 2 Br pz 14 0.556669 1 Cd py
80 -0.556756 2 Br dxz 18 0.530546 1 Cd pz
Vector 75 Occ=0.000000D+00 E= 1.660105D+00
MO Center= 1.6D+00, 3.6D-12, 1.5D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.050608 2 Br dyz 88 -2.029788 2 Br dyz
81 -0.896647 2 Br dyy 83 0.896653 2 Br dzz
87 0.887565 2 Br dyy 89 -0.887528 2 Br dzz
94 0.829984 2 Br dyz 76 -0.596422 2 Br dyz
100 -0.389389 2 Br fxyz 93 -0.362909 2 Br dyy
Vector 76 Occ=0.000000D+00 E= 1.663588D+00
MO Center= 1.6D+00, 6.6D-11, 4.0D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.793247 2 Br dyz 88 -1.774752 2 Br dyz
89 1.111809 2 Br dzz 83 -1.041296 2 Br dzz
81 1.009250 2 Br dyy 87 -0.917590 2 Br dyy
94 0.725690 2 Br dyz 76 -0.521479 2 Br dyz
93 0.436075 2 Br dyy 95 -0.393739 2 Br dzz
Vector 77 Occ=0.000000D+00 E= 1.672381D+00
MO Center= 1.3D+00, 7.1D-10, -2.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.483205 2 Br dxz 80 2.447710 2 Br dxz
92 1.049932 2 Br dxz 85 0.932656 2 Br dxy
79 -0.919325 2 Br dxy 74 -0.706133 2 Br dxz
12 0.634538 1 Cd pz 62 -0.613961 2 Br pz
108 0.591326 2 Br fxxz 98 -0.486217 2 Br fxxz
Vector 78 Occ=0.000000D+00 E= 1.673343D+00
MO Center= 1.4D+00, -6.3D-09, -2.5D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.492755 2 Br dxy 79 2.455406 2 Br dxy
91 1.056650 2 Br dxy 86 -0.936243 2 Br dxz
80 0.922215 2 Br dxz 73 -0.708211 2 Br dxy
61 -0.633254 2 Br py 11 0.614883 1 Cd py
107 0.580332 2 Br fxxy 97 -0.461486 2 Br fxxy
Vector 79 Occ=0.000000D+00 E= 1.712285D+00
MO Center= 1.6D+00, 7.9D-10, 5.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.213900 2 Br fxyz 110 -2.849127 2 Br fxyz
99 -1.842526 2 Br fxyy 101 1.842518 2 Br fxzz
109 1.245774 2 Br fxyy 111 -1.245780 2 Br fxzz
82 0.188171 2 Br dyz 88 -0.187286 2 Br dyz
29 -0.127708 1 Cd dyz 23 0.121106 1 Cd dyz
Vector 80 Occ=0.000000D+00 E= 1.715945D+00
MO Center= 1.6D+00, 1.4D-09, 8.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.684609 2 Br fxyz 110 -2.488365 2 Br fxyz
101 -2.129997 2 Br fxzz 99 2.083406 2 Br fxyy
111 1.525461 2 Br fxzz 109 -1.320020 2 Br fxyy
52 0.294800 2 Br s 87 -0.175147 2 Br dyy
82 0.158721 2 Br dyz 88 -0.158241 2 Br dyz
Vector 81 Occ=0.000000D+00 E= 1.718687D+00
MO Center= 1.6D+00, -2.6D-10, -2.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.040887 2 Br fyzz 114 -2.057621 2 Br fyzz
103 1.623649 2 Br fyyz 113 -1.057744 2 Br fyyz
102 -1.009373 2 Br fyyy 112 0.665986 2 Br fyyy
105 -0.552503 2 Br fzzz 115 0.405614 2 Br fzzz
98 0.087706 2 Br fxxz 62 -0.052840 2 Br pz
Vector 82 Occ=0.000000D+00 E= 1.719439D+00
MO Center= 1.6D+00, -8.0D-10, -3.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.014369 2 Br fyyz 113 -1.999702 2 Br fyyz
104 -1.667119 2 Br fyzz 114 1.194066 2 Br fyzz
105 -1.024594 2 Br fzzz 115 0.716427 2 Br fzzz
102 0.502965 2 Br fyyy 97 0.273738 2 Br fxxy
112 -0.265276 2 Br fyyy 107 -0.149591 2 Br fxxy
Vector 83 Occ=0.000000D+00 E= 1.723387D+00
MO Center= 1.3D+00, 3.3D-09, 3.4D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.200824 2 Br s 5 14.114632 1 Cd s
60 -5.995650 2 Br px 87 -4.851712 2 Br dyy
89 -4.798930 2 Br dzz 31 -4.229677 1 Cd dxx
51 -4.187483 2 Br s 34 -3.659692 1 Cd dyy
36 -3.659756 1 Cd dzz 57 -3.425789 2 Br px
Vector 84 Occ=0.000000D+00 E= 1.770262D+00
MO Center= 1.6D+00, 3.9D-10, -1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.978711 2 Br fxxz 108 -2.895854 2 Br fxxz
62 1.285496 2 Br pz 103 -1.226168 2 Br fyyz
105 -1.176664 2 Br fzzz 97 -1.118723 2 Br fxxy
107 1.087600 2 Br fxxy 59 0.740867 2 Br pz
86 -0.708581 2 Br dxz 92 0.609722 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 1.774924D+00
MO Center= 1.6D+00, -2.7D-09, -1.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.934657 2 Br fxxy 107 -2.941025 2 Br fxxy
61 1.442200 2 Br py 102 -1.268237 2 Br fyyy
98 1.102174 2 Br fxxz 104 -1.102446 2 Br fyzz
108 -1.104569 2 Br fxxz 58 0.834487 2 Br py
103 -0.692212 2 Br fyyz 85 -0.686067 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 1.872055D+00
MO Center= 1.1D+00, -4.3D-09, -4.3D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 27.971862 1 Cd s 34 -7.470347 1 Cd dyy
36 -7.470613 1 Cd dzz 31 -6.101392 1 Cd dxx
25 -4.000218 1 Cd dxx 60 -3.764240 2 Br px
28 -3.599820 1 Cd dyy 30 -3.595866 1 Cd dzz
52 -3.148642 2 Br s 99 3.073907 2 Br fxyy
Vector 87 Occ=0.000000D+00 E= 1.916745D+00
MO Center= 3.0D-01, -2.0D-08, -2.0D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 52.574248 1 Cd s 34 -14.111892 1 Cd dyy
36 -14.111816 1 Cd dzz 31 -13.798052 1 Cd dxx
52 13.046437 2 Br s 60 -10.337013 2 Br px
28 -7.217458 1 Cd dyy 30 -7.219599 1 Cd dzz
25 -7.017307 1 Cd dxx 57 -5.936415 2 Br px
Vector 88 Occ=0.000000D+00 E= 2.023664D+00
MO Center= 1.4D+00, -4.8D-09, 1.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.431658 2 Br pz 59 13.436661 2 Br pz
61 -8.805919 2 Br py 65 -7.879620 2 Br pz
113 -7.565182 2 Br fyyz 115 -7.559170 2 Br fzzz
108 -7.412030 2 Br fxxz 98 -6.764204 2 Br fxxz
103 -6.509649 2 Br fyyz 105 -6.521420 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.026141D+00
MO Center= 1.4D+00, 3.0D-08, 1.1D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.318307 2 Br py 58 13.373033 2 Br py
62 8.763346 2 Br pz 64 -7.845896 2 Br py
112 -7.536570 2 Br fyyy 114 -7.520723 2 Br fyzz
107 -7.363224 2 Br fxxy 97 -6.755513 2 Br fxxy
102 -6.466603 2 Br fyyy 104 -6.495161 2 Br fyzz
Vector 90 Occ=0.000000D+00 E= 2.087148D+00
MO Center= -1.2D+00, -8.5D-10, -1.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.195628 1 Cd dyz 23 -1.488541 1 Cd dyz
35 -1.062962 1 Cd dyz 28 -0.952246 1 Cd dyy
30 0.953026 1 Cd dzz 22 0.645938 1 Cd dyy
24 -0.645754 1 Cd dzz 34 0.461884 1 Cd dyy
36 -0.460507 1 Cd dzz 110 -0.440201 2 Br fxyz
Vector 91 Occ=0.000000D+00 E= 2.087181D+00
MO Center= -1.2D+00, -2.2D-09, -8.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.904785 1 Cd dyz 23 -1.291335 1 Cd dyz
28 1.196285 1 Cd dyy 30 -0.998791 1 Cd dzz
35 -0.922240 1 Cd dyz 24 0.767412 1 Cd dzz
22 -0.720724 1 Cd dyy 36 0.705534 1 Cd dzz
5 -0.676485 1 Cd s 60 -0.399747 2 Br px
Vector 92 Occ=0.000000D+00 E= 2.099486D+00
MO Center= 3.9D-01, -7.6D-08, -7.6D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 32.345720 1 Cd s 60 20.078123 2 Br px
52 12.865370 2 Br s 57 11.542565 2 Br px
31 -8.902832 1 Cd dxx 34 -8.328086 1 Cd dyy
36 -8.306334 1 Cd dzz 109 -7.108193 2 Br fxyy
111 -7.090423 2 Br fxzz 63 -6.893157 2 Br px
Vector 93 Occ=0.000000D+00 E= 2.172796D+00
MO Center= -9.8D-01, 3.4D-08, 1.3D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.392285 2 Br py 58 3.671207 2 Br py
26 2.762170 1 Cd dxy 62 2.400486 2 Br pz
112 -2.287731 2 Br fyyy 114 -2.284919 2 Br fyzz
64 -2.195077 2 Br py 97 -1.995541 2 Br fxxy
20 -1.789126 1 Cd dxy 102 -1.720838 2 Br fyyy
Vector 94 Occ=0.000000D+00 E= 2.173340D+00
MO Center= -9.9D-01, -5.5D-09, 1.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.262706 2 Br pz 59 3.596708 2 Br pz
27 2.766494 1 Cd dxz 61 -2.351771 2 Br py
113 -2.243363 2 Br fyyz 115 -2.242335 2 Br fzzz
65 -2.150601 2 Br pz 98 -1.953804 2 Br fxxz
21 -1.791932 1 Cd dxz 103 -1.687301 2 Br fyyz
Vector 95 Occ=0.000000D+00 E= 2.361408D+00
MO Center= -1.2D+00, -1.6D-09, 4.6D-09, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.093044 1 Cd fyzz 44 1.116221 1 Cd fyyz
43 -0.699259 1 Cd fyyy 46 -0.367929 1 Cd fzzz
Vector 96 Occ=0.000000D+00 E= 2.361408D+00
MO Center= -1.2D+00, 1.3D-09, 5.3D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.095425 1 Cd fyyz 45 -1.109963 1 Cd fyzz
46 -0.696877 1 Cd fzzz 43 0.374187 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.361796D+00
MO Center= -6.1D-01, 1.2D-08, 5.9D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.963421 1 Cd s 60 11.207281 2 Br px
57 6.359802 2 Br px 34 -5.079739 1 Cd dyy
36 -5.078724 1 Cd dzz 25 -3.960033 1 Cd dxx
106 -3.861379 2 Br fxxx 109 -3.802678 2 Br fxyy
111 -3.795281 2 Br fxzz 63 -3.707820 2 Br px
Vector 98 Occ=0.000000D+00 E= 2.362952D+00
MO Center= -1.2D+00, 1.1D-10, 4.2D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.908855 1 Cd fxyz 40 -1.277342 1 Cd fxyy
42 1.277361 1 Cd fxzz 100 -0.123220 2 Br fxyz
110 0.119387 2 Br fxyz 99 0.054736 2 Br fxyy
101 -0.053485 2 Br fxzz 111 0.053095 2 Br fxzz
109 -0.051759 2 Br fxyy 29 -0.034328 1 Cd dyz
Vector 99 Occ=0.000000D+00 E= 2.362961D+00
MO Center= -1.2D+00, 8.9D-11, 4.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.547605 1 Cd fxyz 42 -1.454000 1 Cd fxzz
40 1.446697 1 Cd fxyy 5 1.275079 1 Cd s
60 0.850729 2 Br px 57 0.482873 2 Br px
36 -0.393003 1 Cd dzz 34 -0.369956 1 Cd dyy
111 -0.346132 2 Br fxzz 99 -0.330264 2 Br fxyy
Vector 100 Occ=0.000000D+00 E= 2.382607D+00
MO Center= -1.2D+00, 2.1D-09, 8.4D-10, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.266268 1 Cd fxxy 61 1.754564 2 Br py
107 -1.077951 2 Br fxxy 58 1.019978 2 Br py
39 0.851135 1 Cd fxxz 62 0.658959 2 Br pz
64 -0.626767 2 Br py 45 -0.569518 1 Cd fyzz
43 -0.561367 1 Cd fyyy 102 -0.553822 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.382955D+00
MO Center= -1.2D+00, -3.3D-10, 8.4D-10, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.266447 1 Cd fxxz 62 1.767720 2 Br pz
108 -1.080005 2 Br fxxz 59 1.027051 2 Br pz
38 -0.851203 1 Cd fxxy 61 -0.663894 2 Br py
65 -0.629941 2 Br pz 46 -0.565432 1 Cd fzzz
44 -0.557390 1 Cd fyyz 103 -0.558019 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.481958D+00
MO Center= -8.1D-01, -8.0D-10, -8.0D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.417598 2 Br px 52 5.606749 2 Br s
57 4.218935 2 Br px 106 -3.165200 2 Br fxxx
99 -2.539788 2 Br fxyy 101 -2.539284 2 Br fxzz
63 -2.404588 2 Br px 51 -1.934552 2 Br s
87 -1.841567 2 Br dyy 89 -1.839959 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.549308D+00
MO Center= -1.2D+00, 3.8D-09, 3.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 25.395992 1 Cd s 4 16.879097 1 Cd s
3 -6.491695 1 Cd s 25 -6.281494 1 Cd dxx
28 -6.037768 1 Cd dyy 30 -6.038115 1 Cd dzz
34 -6.053462 1 Cd dyy 36 -6.053273 1 Cd dzz
52 6.064735 2 Br s 31 -5.603722 1 Cd dxx
Vector 104 Occ=0.000000D+00 E= 4.022657D+00
MO Center= 1.4D+00, 1.6D-09, 1.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.637994 2 Br px 51 -7.049567 2 Br s
49 6.317464 2 Br s 5 -5.975855 1 Cd s
52 5.293950 2 Br s 50 4.868707 2 Br s
57 4.603117 2 Br px 96 -3.198731 2 Br fxxx
99 -3.140009 2 Br fxyy 101 -3.137332 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 4.131525D+00
MO Center= 1.6D+00, 7.4D-11, -2.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.462985 2 Br pz 59 19.507820 2 Br pz
61 -13.691997 2 Br py 98 -13.163651 2 Br fxxz
103 -13.154882 2 Br fyyz 105 -13.151627 2 Br fzzz
108 -9.031520 2 Br fxxz 113 -9.054359 2 Br fyyz
115 -9.056474 2 Br fzzz 65 -8.448533 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.133804D+00
MO Center= 1.6D+00, -4.3D-10, -1.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.496831 2 Br py 58 19.528576 2 Br py
62 13.704725 2 Br pz 97 -13.168360 2 Br fxxy
102 -13.165281 2 Br fyyy 104 -13.159056 2 Br fyzz
107 -9.043799 2 Br fxxy 112 -9.063400 2 Br fyyy
114 -9.066996 2 Br fyzz 64 -8.462539 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.201488D+00
MO Center= 1.8D+00, -6.9D-10, -6.7D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 40.828867 2 Br px 57 21.913486 2 Br px
99 -14.602519 2 Br fxyy 101 -14.596793 2 Br fxzz
96 -14.498231 2 Br fxxx 106 -10.581635 2 Br fxxx
109 -10.375959 2 Br fxyy 111 -10.379784 2 Br fxzz
63 -9.691424 2 Br px 5 7.093803 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.181837D+00
MO Center= -1.2D+00, -1.2D-08, -4.6D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.195290 1 Cd fxxy 43 -2.188758 1 Cd fyyy
45 -2.188796 1 Cd fyzz 11 2.041157 1 Cd py
8 1.740183 1 Cd py 61 0.888943 2 Br py
39 -0.824512 1 Cd fxxz 44 -0.822010 1 Cd fyyz
46 -0.822081 1 Cd fzzz 14 -0.803122 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.182475D+00
MO Center= -1.2D+00, 2.1D-09, -5.7D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.195272 1 Cd fxxz 44 -2.188757 1 Cd fyyz
46 -2.188795 1 Cd fzzz 12 2.041290 1 Cd pz
9 1.740106 1 Cd pz 62 0.887427 2 Br pz
38 0.824506 1 Cd fxxy 43 0.822052 1 Cd fyyy
45 0.822123 1 Cd fyzz 15 -0.803174 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.353750D+00
MO Center= -1.1D+00, -4.5D-10, -4.4D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.896760 1 Cd s 34 -2.591551 1 Cd dyy
36 -2.591493 1 Cd dzz 10 -2.528176 1 Cd px
37 2.401824 1 Cd fxxx 40 2.372855 1 Cd fxyy
42 2.372909 1 Cd fxzz 31 -2.086494 1 Cd dxx
52 2.006047 2 Br s 7 -1.786672 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.050828D+00
MO Center= 1.6D+00, -1.7D-10, -1.7D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.119518 2 Br s 52 41.650855 2 Br s
49 35.798077 2 Br s 51 -20.728585 2 Br s
84 -18.459818 2 Br dxx 87 -18.427141 2 Br dyy
89 -18.428374 2 Br dzz 78 -13.226312 2 Br dxx
81 -13.252416 2 Br dyy 83 -13.251144 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.053526D+01
MO Center= -1.2D+00, 3.1D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.706881 1 Cd s 5 15.882400 1 Cd s
19 -15.405543 1 Cd dxx 22 -15.438165 1 Cd dyy
24 -15.438174 1 Cd dzz 2 -13.834897 1 Cd s
25 -5.653101 1 Cd dxx 28 -5.548234 1 Cd dyy
30 -5.548227 1 Cd dzz 3 4.135508 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.973049D+01
MO Center= -1.2D+00, -1.8D-10, -1.8D-10, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.514659 1 Cd s 2 -13.917545 1 Cd s
5 10.973093 1 Cd s 19 -10.615659 1 Cd dxx
22 -10.629312 1 Cd dyy 24 -10.629311 1 Cd dzz
3 6.518760 1 Cd s 1 4.392531 1 Cd s
25 -3.488337 1 Cd dxx 28 -3.439621 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738780D+01
MO Center= 1.6D+00, 3.4D-13, 3.4D-13, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.558349 2 Br s 72 -15.973306 2 Br dxx
75 -15.972905 2 Br dyy 77 -15.972891 2 Br dzz
48 15.305831 2 Br s 51 13.114343 2 Br s
50 5.229752 2 Br s 78 -4.089540 2 Br dxx
81 -4.091902 2 Br dyy 83 -4.091943 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190971D+02
MO Center= -1.2D+00, -1.6D-11, -1.7D-11, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.144320 1 Cd s 2 -6.050068 1 Cd s
19 -3.905225 1 Cd dxx 22 -3.909752 1 Cd dyy
24 -3.909752 1 Cd dzz 5 3.653333 1 Cd s
1 3.379549 1 Cd s 3 2.741759 1 Cd s
25 -1.203502 1 Cd dxx 28 -1.187192 1 Cd dyy
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 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 29 30
overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 37 36 39 38 40
overlap 0.996 0.987 0.998 0.995 1.000 0.931 0.999 0.999 0.998 0.929
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.983 1.000 0.997 0.992 0.994 0.998 0.999 0.994 0.999 0.996
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 56 53 57 54 55 58 60 61
overlap 0.990 0.998 0.897 0.999 0.990 0.901 0.999 0.991 0.998 0.996
alpha 61 62 63 64 65 66 67 68 69 70
beta 59 62 64 63 65 67 66 68 69 70
overlap 1.000 0.993 0.997 0.999 0.996 0.997 0.999 0.995 0.998 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 73 72 74 76 75 78 77 82 81
overlap 1.000 0.996 0.999 1.000 0.975 0.999 0.995 0.962 0.969 0.954
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 79 83 85 84 86 87 89 88 90
overlap 0.985 0.999 0.970 0.971 0.991 0.991 0.996 0.999 1.000 1.000
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 97 96 95 99 98 100
overlap 1.000 1.000 0.999 1.000 0.997 1.000 1.000 0.909 0.911 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
center of mass
--------------
x = -0.08825278 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1336.725164861853 0.000000000000
0.000000000000 0.000000000000 1336.725164861853
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.498576 -31.270275 -30.113362 60.885061
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 -17.321149 -234.309399 -212.656565 429.644815
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 -24.366267 -14.817903 -9.548364 0.000000
2 0 1 1 0.592698 -0.080203 0.672901 0.000000
2 0 0 2 -25.721757 -14.634480 -11.087277 0.000000
Line search:
step= 1.00 grad=-1.8D-03 hess= 5.8D-04 energy= -2741.254978 mode=downhill
new step= 1.53 predicted energy= -2741.255141
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cd 48.0000 -1.23583476 0.00000000 0.00000000
2 Br 35.0000 1.63748307 0.00000000 0.00000000
Atomic Mass
-----------
Cd 113.903600
Br 79.916500
Effective nuclear repulsion energy (a.u.) 309.4046092128
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.7948737525 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Time after variat. SCF: 122.5
Time prior to 1st pass: 122.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240128
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.5,diis 1 -2741.2551447283 -2.87D+03 1.84D-04 6.96D-04 124.9
1.96D-04 5.96D-04
d= 0,ls=0.5,diis 2 -2741.2551952381 -5.05D-05 6.15D-05 9.27D-06 127.0
4.95D-05 7.43D-06
d= 0,ls=0.5,diis 3 -2741.2552045823 -9.34D-06 2.81D-05 2.65D-06 129.1
1.89D-05 2.58D-06
d= 0,ls=0.5,diis 4 -2741.2552078948 -3.31D-06 1.92D-05 8.85D-07 131.2
1.05D-05 8.16D-07
d= 0,ls=0.5,diis 5 -2741.2552092510 -1.36D-06 1.21D-05 3.14D-07 133.3
5.94D-06 2.83D-07
d= 0,ls=0.5,diis 6 -2741.2552098653 -6.14D-07 8.29D-06 1.28D-07 135.4
4.52D-06 1.30D-07
Total DFT energy = -2741.255210155276
One electron energy = -4122.175263210468
Coulomb energy = 1358.050123639326
Exchange-Corr. energy = -106.048657756135
Nuclear repulsion energy = 128.918587172001
Numeric. integr. density = 53.999999941341
Total iterative time = 14.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813173D+02
MO Center= 1.6D+00, -1.7D-16, -1.6D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000677 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.210088D+01
MO Center= 1.6D+00, -1.7D-13, -1.5D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968916 2 Br s 49 -0.061177 2 Br s
52 -0.040602 2 Br s 50 -0.032348 2 Br s
72 0.030765 2 Br dxx 75 0.030844 2 Br dyy
77 0.030748 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601899D+01
MO Center= 1.6D+00, -5.4D-14, -2.3D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936287 2 Br py 56 0.351649 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.601327D+01
MO Center= 1.6D+00, 1.6D-13, 2.2D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000207 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.601112D+01
MO Center= 1.6D+00, 2.6D-14, -8.5D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936286 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.686434D+00
MO Center= 1.6D+00, -3.0D-12, -3.3D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938212 2 Br s 51 0.062753 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.567856D+00
MO Center= 1.6D+00, -1.3D-12, -1.2D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940508 2 Br py 59 0.353235 2 Br pz
61 0.058534 2 Br py 64 0.036849 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.551991D+00
MO Center= 1.6D+00, 1.9D-12, 2.4D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007503 2 Br px 60 0.066407 2 Br px
63 0.036717 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.545922D+00
MO Center= 1.6D+00, -8.5D-13, -1.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939486 2 Br pz 58 -0.352850 2 Br py
62 0.055053 2 Br pz 65 0.035976 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.228587D+00
MO Center= -1.2D+00, 8.2D-09, 8.2D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934268 1 Cd s 2 -0.737935 1 Cd s
4 0.425805 1 Cd s 1 0.205818 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.778790D+00
MO Center= -1.2D+00, -1.3D-08, -4.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823404 1 Cd py 9 0.309251 1 Cd pz
11 0.149694 1 Cd py 12 0.056222 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.778241D+00
MO Center= -1.2D+00, 2.3D-09, -5.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823432 1 Cd pz 8 -0.309262 1 Cd py
12 0.149677 1 Cd pz 11 -0.056215 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.777322D+00
MO Center= -1.2D+00, 3.0D-10, 3.4D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.879131 1 Cd px 10 0.159434 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.769346D+00
MO Center= 1.6D+00, 5.2D-13, 5.7D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.870498 2 Br dyz 75 0.793174 2 Br dyy
72 -0.590849 2 Br dxx 77 -0.202233 2 Br dzz
82 0.078036 2 Br dyz 81 0.071030 2 Br dyy
78 -0.053042 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.766553D+00
MO Center= 1.6D+00, 1.4D-12, 1.0D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.565807 2 Br dxy 74 0.588083 2 Br dxz
79 0.139563 2 Br dxy 80 0.052417 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.761994D+00
MO Center= 1.6D+00, 5.2D-14, -4.4D-14, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.259406 2 Br dyz 75 -0.550685 2 Br dyy
77 0.550685 2 Br dzz 82 0.111410 2 Br dyz
81 -0.048715 2 Br dyy 83 0.048715 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.750079D+00
MO Center= 1.6D+00, 4.1D-13, 1.0D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567355 2 Br dxz 73 -0.588665 2 Br dxy
80 0.135726 2 Br dxz 79 -0.050976 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.749731D+00
MO Center= 1.6D+00, 5.5D-13, 5.4D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.764395 2 Br dxx 77 -0.767902 2 Br dzz
76 0.674615 2 Br dyz 83 -0.066639 2 Br dzz
78 0.066043 2 Br dxx 82 0.058436 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.587867D-01
MO Center= 1.6D+00, -6.5D-11, -7.9D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.635586 2 Br s 52 0.404720 2 Br s
51 0.270818 2 Br s 5 0.084215 1 Cd s
53 0.052678 2 Br s 89 -0.049860 2 Br dzz
49 -0.038685 2 Br s 84 -0.038094 2 Br dxx
93 -0.037240 2 Br dyy 95 -0.036932 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-6.994183D-01
MO Center= -1.2D+00, -7.7D-10, -8.4D-10, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.631972 1 Cd dxx 25 0.362399 1 Cd dxx
22 -0.355121 1 Cd dyy 24 -0.280654 1 Cd dzz
28 -0.205534 1 Cd dyy 30 -0.162668 1 Cd dzz
31 0.161541 1 Cd dxx 34 -0.091748 1 Cd dyy
36 -0.072976 1 Cd dzz 23 -0.065122 1 Cd dyz
Vector 21 Occ=1.000000D+00 E=-6.980984D-01
MO Center= -1.2D+00, -1.3D-09, -1.5D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.042446 1 Cd dxy 26 0.599924 1 Cd dxy
21 0.391520 1 Cd dxz 32 0.264666 1 Cd dxy
27 0.225318 1 Cd dxz 33 0.099403 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.973409D-01
MO Center= -1.2D+00, -1.4D-08, -4.7D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.841754 1 Cd dyz 29 0.484246 1 Cd dyz
22 -0.367849 1 Cd dyy 24 0.367833 1 Cd dzz
28 -0.211616 1 Cd dyy 30 0.211608 1 Cd dzz
35 0.211898 1 Cd dyz 34 -0.092599 1 Cd dyy
36 0.092596 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.973253D-01
MO Center= -1.2D+00, 3.0D-09, -1.9D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.732791 1 Cd dyz 24 -0.447343 1 Cd dzz
29 0.421559 1 Cd dyz 22 0.391108 1 Cd dyy
30 -0.257474 1 Cd dzz 28 0.224868 1 Cd dyy
35 0.184469 1 Cd dyz 36 -0.112923 1 Cd dzz
34 0.098145 1 Cd dyy 19 0.056120 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.972826D-01
MO Center= -1.2D+00, 1.3D-08, 8.3D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.043660 1 Cd dxz 27 0.600574 1 Cd dxz
20 -0.391976 1 Cd dxy 33 0.264239 1 Cd dxz
26 -0.225562 1 Cd dxy 32 -0.099242 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.520263D-01
MO Center= 1.6D+00, -4.7D-10, -2.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.367660 2 Br py 64 0.362850 2 Br py
67 0.181088 2 Br py 62 0.138086 2 Br pz
65 0.136279 2 Br pz 58 -0.123745 2 Br py
107 0.084407 2 Br fxxy 20 -0.079156 1 Cd dxy
102 0.076879 2 Br fyyy 112 0.074359 2 Br fyyy
Vector 26 Occ=1.000000D+00 E=-5.428208D-01
MO Center= 1.1D+00, -8.2D-10, -9.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.487316 1 Cd s 63 -0.331614 2 Br px
60 -0.323620 2 Br px 3 -0.194683 1 Cd s
4 -0.178104 1 Cd s 66 -0.152817 2 Br px
2 0.122261 1 Cd s 57 0.119151 2 Br px
19 -0.096249 1 Cd dxx 106 -0.085522 2 Br fxxx
Vector 27 Occ=1.000000D+00 E=-5.038092D-01
MO Center= 1.6D+00, -3.1D-11, -1.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.380234 2 Br pz 65 0.352116 2 Br pz
68 0.206220 2 Br pz 61 -0.142807 2 Br py
64 -0.132247 2 Br py 59 -0.111896 2 Br pz
108 0.086823 2 Br fxxz 67 -0.077452 2 Br py
113 0.073249 2 Br fyyz 21 -0.068902 1 Cd dxz
Vector 28 Occ=1.000000D+00 E=-4.293613D-01
MO Center= -9.7D-01, 1.4D-08, 1.5D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.187939 1 Cd s 3 -0.436866 1 Cd s
4 -0.382956 1 Cd s 6 0.273185 1 Cd s
2 0.262023 1 Cd s 63 0.189948 2 Br px
60 0.163414 2 Br px 13 -0.102326 1 Cd px
66 0.102467 2 Br px 31 -0.101472 1 Cd dxx
Vector 29 Occ=0.000000D+00 E=-2.521016D-01
MO Center= -1.1D+00, -1.9D-08, -6.6D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.540361 1 Cd py 17 0.487690 1 Cd py
8 -0.249802 1 Cd py 15 0.202948 1 Cd pz
18 0.183166 1 Cd pz 91 -0.100113 2 Br dxy
9 -0.093820 1 Cd pz 85 -0.077668 2 Br dxy
64 -0.061990 2 Br py 61 -0.054965 2 Br py
Vector 30 Occ=0.000000D+00 E=-2.487168D-01
MO Center= -1.2D+00, 3.8D-09, -8.6D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.544437 1 Cd pz 18 0.496598 1 Cd pz
9 -0.251200 1 Cd pz 14 -0.204479 1 Cd py
17 -0.186512 1 Cd py 8 0.094345 1 Cd py
92 -0.078610 2 Br dxz 62 -0.069438 2 Br pz
86 -0.066792 2 Br dxz 65 -0.060314 2 Br pz
Vector 31 Occ=0.000000D+00 E=-2.177526D-01
MO Center= -1.0D+00, 2.4D-09, 2.0D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.706072 1 Cd px 13 0.589587 1 Cd px
7 -0.258907 1 Cd px 66 0.235382 2 Br px
6 0.204046 1 Cd s 52 -0.172064 2 Br s
50 -0.169467 2 Br s 60 0.155349 2 Br px
51 -0.130019 2 Br s 63 0.110903 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.384629D-01
MO Center= 1.0D+00, 1.7D-09, 2.1D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.642326 2 Br s 5 -1.544629 1 Cd s
90 -0.605877 2 Br dxx 51 -0.470251 2 Br s
95 -0.425909 2 Br dzz 84 -0.423581 2 Br dxx
16 -0.394218 1 Cd px 52 0.321500 2 Br s
93 -0.322975 2 Br dyy 69 -0.320888 2 Br px
Vector 33 Occ=0.000000D+00 E=-9.166326D-02
MO Center= 2.0D+00, -1.8D-08, -7.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.135426 2 Br py 71 0.426443 2 Br pz
61 -0.343422 2 Br py 67 -0.236108 2 Br py
17 -0.200342 1 Cd py 14 -0.170547 1 Cd py
91 0.145300 2 Br dxy 62 -0.128983 2 Br pz
85 0.116271 2 Br dxy 58 -0.093094 2 Br py
Vector 34 Occ=0.000000D+00 E=-9.038830D-02
MO Center= 2.5D+00, 2.0D-08, 9.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.266964 1 Cd s 69 1.194433 2 Br px
66 -0.592996 2 Br px 60 -0.465869 2 Br px
90 0.391125 2 Br dxx 6 -0.265153 1 Cd s
16 -0.264081 1 Cd px 52 -0.228843 2 Br s
109 0.227455 2 Br fxyy 111 0.213518 2 Br fxzz
Vector 35 Occ=0.000000D+00 E=-8.424914D-02
MO Center= 2.0D+00, -1.4D-09, -2.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.185341 2 Br pz 70 -0.445190 2 Br py
62 -0.408917 2 Br pz 68 -0.338876 2 Br pz
18 -0.204623 1 Cd pz 15 -0.178877 1 Cd pz
61 0.153580 2 Br py 59 -0.130365 2 Br pz
67 0.127275 2 Br py 113 0.124810 2 Br fyyz
Vector 36 Occ=0.000000D+00 E=-5.872663D-02
MO Center= 1.3D+00, 1.7D-10, 9.9D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.431031 1 Cd s 94 0.905695 2 Br dyz
93 0.714197 2 Br dyy 6 -0.531203 1 Cd s
53 -0.344394 2 Br s 95 -0.321451 2 Br dzz
36 -0.283040 1 Cd dzz 52 -0.242666 2 Br s
31 -0.232230 1 Cd dxx 87 0.215835 2 Br dyy
Vector 37 Occ=0.000000D+00 E=-5.819480D-02
MO Center= 1.6D+00, 2.6D-09, -2.6D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.087705 2 Br dyz 93 -0.475611 2 Br dyy
95 0.475609 2 Br dzz 88 0.185742 2 Br dyz
82 0.183005 2 Br dyz 76 -0.163372 2 Br dyz
35 0.106860 1 Cd dyz 110 -0.099668 2 Br fxyz
87 -0.081219 2 Br dyy 89 0.081216 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-5.350327D-02
MO Center= 7.1D-01, 8.6D-09, 7.2D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.353284 2 Br dxy 17 0.576803 1 Cd py
92 0.508264 2 Br dxz 67 -0.353183 2 Br py
70 -0.248772 2 Br py 85 0.244290 2 Br dxy
79 0.218808 2 Br dxy 18 0.216635 1 Cd pz
114 0.207707 2 Br fyzz 20 0.205596 1 Cd dxy
Vector 39 Occ=0.000000D+00 E=-3.797072D-02
MO Center= 6.6D-01, -5.2D-08, 1.4D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.396801 2 Br dxz 18 0.629358 1 Cd pz
91 -0.524608 2 Br dxy 68 -0.382243 2 Br pz
62 -0.245554 2 Br pz 17 -0.236373 1 Cd py
115 0.230475 2 Br fzzz 71 -0.228974 2 Br pz
113 0.228209 2 Br fyyz 33 -0.223926 1 Cd dxz
Vector 40 Occ=0.000000D+00 E=-3.744249D-02
MO Center= -9.3D-01, 4.7D-08, -1.4D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.508743 1 Cd s 6 -2.287854 1 Cd s
53 0.989910 2 Br s 34 -0.758463 1 Cd dyy
36 -0.721999 1 Cd dzz 31 -0.713419 1 Cd dxx
13 -0.590862 1 Cd px 30 -0.510051 1 Cd dzz
25 -0.499481 1 Cd dxx 28 -0.492388 1 Cd dyy
Vector 41 Occ=0.000000D+00 E=-6.459442D-04
MO Center= -1.1D-01, -4.2D-09, -3.7D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.093054 1 Cd s 16 2.780267 1 Cd px
53 -2.432060 2 Br s 52 1.872415 2 Br s
69 1.801985 2 Br px 66 1.660934 2 Br px
90 -1.204775 2 Br dxx 5 -1.001889 1 Cd s
60 0.681536 2 Br px 109 -0.673723 2 Br fxyy
Vector 42 Occ=0.000000D+00 E= 2.344861D-02
MO Center= -1.0D+00, -1.2D-08, -4.3D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.324416 1 Cd py 17 -1.280627 1 Cd py
67 0.784412 2 Br py 61 0.651725 2 Br py
15 0.497422 1 Cd pz 18 -0.480976 1 Cd pz
112 -0.448573 2 Br fyyy 114 -0.450252 2 Br fyzz
58 0.405613 2 Br py 107 -0.335020 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 2.694202D-02
MO Center= -9.5D-01, 2.7D-09, -6.5D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.334413 1 Cd pz 18 -1.273266 1 Cd pz
68 0.671571 2 Br pz 62 0.581287 2 Br pz
14 -0.501177 1 Cd py 17 0.478211 1 Cd py
113 -0.398026 2 Br fyyz 115 -0.399126 2 Br fzzz
59 0.362537 2 Br pz 108 -0.294146 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 7.243865D-02
MO Center= 1.3D+00, 1.3D-09, 5.1D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.248265 2 Br s 6 -3.574651 1 Cd s
69 -2.350005 2 Br px 95 -2.322873 2 Br dzz
93 -2.226893 2 Br dyy 52 1.780221 2 Br s
90 -1.189699 2 Br dxx 87 -1.131702 2 Br dyy
89 -1.100128 2 Br dzz 51 -1.072930 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.019163D-01
MO Center= 2.4D+00, 1.9D-08, 1.7D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.750879 2 Br s 52 2.937587 2 Br s
66 -2.395630 2 Br px 90 -2.058639 2 Br dxx
60 -1.833745 2 Br px 93 -1.626164 2 Br dyy
95 -1.623320 2 Br dzz 106 1.252283 2 Br fxxx
109 1.238476 2 Br fxyy 111 1.242679 2 Br fxzz
Vector 46 Occ=0.000000D+00 E= 1.156988D-01
MO Center= 1.7D+00, -2.5D-08, -9.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.421044 2 Br py 61 2.394770 2 Br py
107 -1.725912 2 Br fxxy 114 -1.701569 2 Br fyzz
112 -1.684882 2 Br fyyy 70 -1.534212 2 Br py
58 1.489203 2 Br py 68 1.284876 2 Br pz
64 -1.208302 2 Br py 102 -0.963697 2 Br fyyy
Vector 47 Occ=0.000000D+00 E= 1.277699D-01
MO Center= 1.8D+00, 3.5D-09, -7.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.493297 2 Br pz 62 2.507391 2 Br pz
108 -1.787731 2 Br fxxz 115 -1.774536 2 Br fzzz
113 -1.757205 2 Br fyyz 59 1.555905 2 Br pz
71 -1.508002 2 Br pz 67 -1.312012 2 Br py
65 -1.252971 2 Br pz 103 -1.005213 2 Br fyyz
Vector 48 Occ=0.000000D+00 E= 1.772965D-01
MO Center= 6.2D-01, -3.7D-09, -4.1D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.945882 2 Br px 60 2.209969 2 Br px
106 -1.878317 2 Br fxxx 111 -1.730783 2 Br fxzz
109 -1.647372 2 Br fxyy 13 1.561506 1 Cd px
90 -1.539117 2 Br dxx 57 1.331689 2 Br px
5 -1.143314 1 Cd s 63 -1.112528 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.107372D-01
MO Center= -9.8D-01, -1.1D-09, -1.5D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.449372 1 Cd dyz 34 -0.634021 1 Cd dyy
36 0.634004 1 Cd dzz 29 -0.500829 1 Cd dyz
110 -0.387981 2 Br fxyz 23 -0.385950 1 Cd dyz
88 -0.332478 2 Br dyz 28 0.219081 1 Cd dyy
30 -0.219084 1 Cd dzz 109 0.169737 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.109415D-01
MO Center= -9.8D-01, -1.6D-09, -1.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.266436 1 Cd dyz 34 0.762357 1 Cd dyy
36 -0.685198 1 Cd dzz 29 -0.437508 1 Cd dyz
23 -0.337180 1 Cd dyz 110 -0.334918 2 Br fxyz
88 -0.287415 2 Br dyz 109 -0.288191 2 Br fxyy
30 0.255680 1 Cd dzz 28 -0.244398 1 Cd dyy
Vector 51 Occ=0.000000D+00 E= 2.860834D-01
MO Center= -4.0D-01, -1.5D-08, -5.8D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.756346 1 Cd dxy 107 0.890617 2 Br fxxy
67 -0.802361 2 Br py 33 0.659646 1 Cd dxz
26 -0.552282 1 Cd dxy 85 0.517442 2 Br dxy
20 -0.453078 1 Cd dxy 61 -0.355873 2 Br py
108 0.334497 2 Br fxxz 68 -0.301350 2 Br pz
Vector 52 Occ=0.000000D+00 E= 2.945988D-01
MO Center= -4.5D-01, 1.9D-09, -6.7D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.815171 1 Cd dxz 108 0.929506 2 Br fxxz
68 -0.860380 2 Br pz 32 -0.681739 1 Cd dxy
27 -0.562779 1 Cd dxz 92 0.473095 2 Br dxz
21 -0.457671 1 Cd dxz 62 -0.424379 2 Br pz
107 -0.349102 2 Br fxxy 86 0.346817 2 Br dxz
Vector 53 Occ=0.000000D+00 E= 3.328831D-01
MO Center= 1.5D+00, 1.3D-09, 4.0D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.597825 2 Br s 6 -1.362167 1 Cd s
88 1.313995 2 Br dyz 94 -1.198317 2 Br dyz
93 -1.117974 2 Br dyy 87 0.945678 2 Br dyy
90 0.745555 2 Br dxx 16 -0.719743 1 Cd px
66 -0.679263 2 Br px 69 -0.619316 2 Br px
Vector 54 Occ=0.000000D+00 E= 3.356593D-01
MO Center= 1.5D+00, 7.0D-10, 1.5D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.610747 2 Br dyz 94 -1.464557 2 Br dyz
87 -0.704325 2 Br dyy 89 0.704324 2 Br dzz
93 0.640406 2 Br dyy 95 -0.640396 2 Br dzz
35 0.366490 1 Cd dyz 76 -0.258072 2 Br dyz
110 -0.226087 2 Br fxyz 34 -0.160254 1 Cd dyy
Vector 55 Occ=0.000000D+00 E= 3.423660D-01
MO Center= 1.6D+00, -1.5D-09, -3.2D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.191849 2 Br dxy 85 1.999564 2 Br dxy
92 -0.823212 2 Br dxz 86 0.750994 2 Br dxz
107 -0.716223 2 Br fxxy 32 -0.511978 1 Cd dxy
17 -0.400887 1 Cd py 61 0.299454 2 Br py
73 -0.291386 2 Br dxy 108 -0.268997 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 3.570584D-01
MO Center= 8.6D-01, 3.9D-10, -1.2D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.627018 1 Cd s 53 -3.435333 2 Br s
52 2.638840 2 Br s 90 -2.257890 2 Br dxx
66 2.137576 2 Br px 16 2.001448 1 Cd px
69 1.452665 2 Br px 31 1.231374 1 Cd dxx
89 -1.107552 2 Br dzz 5 -0.834405 1 Cd s
Vector 57 Occ=0.000000D+00 E= 3.647675D-01
MO Center= 1.7D+00, -2.1D-10, 3.5D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.134498 2 Br dxz 86 2.061599 2 Br dxz
91 0.801672 2 Br dxy 85 -0.774292 2 Br dxy
108 -0.651301 2 Br fxxz 33 -0.373597 1 Cd dxz
18 -0.366964 1 Cd pz 74 -0.302646 2 Br dxz
62 0.297061 2 Br pz 107 0.244615 2 Br fxxy
Vector 58 Occ=0.000000D+00 E= 4.670856D-01
MO Center= 4.0D-01, 7.6D-09, 8.2D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.829542 2 Br s 5 -4.233163 1 Cd s
84 -2.347522 2 Br dxx 31 1.980488 1 Cd dxx
60 1.722383 2 Br px 95 -1.728360 2 Br dzz
66 1.657666 2 Br px 51 -1.648797 2 Br s
93 -1.628550 2 Br dyy 53 1.591464 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.090369D-01
MO Center= 1.6D+00, -8.1D-11, -1.9D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.176996 2 Br fyzz 113 1.345997 2 Br fyyz
112 -0.799638 2 Br fyyy 115 -0.251931 2 Br fzzz
104 -0.230153 2 Br fyzz 62 -0.203670 2 Br pz
68 -0.153029 2 Br pz 59 -0.099608 2 Br pz
105 0.097931 2 Br fzzz 33 0.085107 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 5.091543D-01
MO Center= 1.6D+00, -4.0D-11, 4.5D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.289403 2 Br fyyz 114 -1.045990 2 Br fyzz
115 -0.686817 2 Br fzzz 112 0.551715 2 Br fyyy
61 -0.208108 2 Br py 103 -0.183621 2 Br fyyz
104 0.173871 2 Br fyzz 67 -0.156508 2 Br py
58 -0.102113 2 Br py 105 0.092605 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.162160D-01
MO Center= 1.6D+00, 3.1D-10, 3.6D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.102046 2 Br fxyz 109 -1.356721 2 Br fxyy
111 1.356646 2 Br fxzz 35 0.336623 1 Cd dyz
100 -0.290242 2 Br fxyz 34 -0.147212 1 Cd dyy
36 0.147233 1 Cd dzz 99 0.126923 2 Br fxyy
101 -0.126953 2 Br fxzz 23 -0.086429 1 Cd dyz
Vector 62 Occ=0.000000D+00 E= 5.164995D-01
MO Center= 1.5D+00, 2.8D-10, 5.8D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.702693 2 Br fxyz 109 1.892205 2 Br fxyy
111 -1.197633 2 Br fxzz 52 -0.735695 2 Br s
5 0.502612 1 Cd s 66 -0.479404 2 Br px
60 -0.414236 2 Br px 90 0.298605 2 Br dxx
35 0.293257 1 Cd dyz 101 0.278720 2 Br fxzz
Vector 63 Occ=0.000000D+00 E= 6.151695D-01
MO Center= 1.1D+00, 2.1D-08, 7.9D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.155547 2 Br fxxy 61 -1.654341 2 Br py
32 -1.311789 1 Cd dxy 108 1.185156 2 Br fxxz
91 -1.042031 2 Br dxy 58 -0.865446 2 Br py
62 -0.621336 2 Br pz 104 0.499533 2 Br fyzz
33 -0.492680 1 Cd dxz 102 0.482964 2 Br fyyy
Vector 64 Occ=0.000000D+00 E= 6.335075D-01
MO Center= 1.2D+00, -5.7D-09, 1.5D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.266617 2 Br fxxz 62 -1.822729 2 Br pz
33 -1.272706 1 Cd dxz 107 -1.226872 2 Br fxxy
92 -1.026807 2 Br dxz 59 -0.950697 2 Br pz
61 0.684579 2 Br py 105 0.546926 2 Br fzzz
103 0.530137 2 Br fyyz 32 0.478001 1 Cd dxy
Vector 65 Occ=0.000000D+00 E= 6.652631D-01
MO Center= 1.7D+00, -5.7D-08, -5.2D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.408057 2 Br s 5 -7.228847 1 Cd s
51 -6.058473 2 Br s 53 5.686655 2 Br s
87 -4.678681 2 Br dyy 89 -4.683198 2 Br dzz
90 -4.555609 2 Br dxx 84 -4.512460 2 Br dxx
93 -4.188724 2 Br dyy 95 -4.191362 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 6.932433D-01
MO Center= 1.6D+00, 4.8D-08, 1.8D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.116905 2 Br py 114 -4.996642 2 Br fyzz
112 -4.952823 2 Br fyyy 58 4.774627 2 Br py
67 4.419878 2 Br py 107 -4.383490 2 Br fxxy
62 3.424092 2 Br pz 97 -2.635341 2 Br fxxy
102 -2.614275 2 Br fyyy 104 -2.626000 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 7.167455D-01
MO Center= 1.6D+00, -4.7D-09, 1.3D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.295210 2 Br pz 115 -5.017020 2 Br fzzz
113 -4.975128 2 Br fyyz 59 4.874064 2 Br pz
68 4.388937 2 Br pz 108 -4.377780 2 Br fxxz
61 -3.491060 2 Br py 98 -2.675405 2 Br fxxz
103 -2.654956 2 Br fyyz 105 -2.667940 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 7.184940D-01
MO Center= 1.6D+00, 1.8D-10, 5.4D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 9.951066 2 Br px 111 -5.768174 2 Br fxzz
109 -5.659074 2 Br fxyy 57 5.227347 2 Br px
106 -5.243296 2 Br fxxx 66 4.996492 2 Br px
99 -2.885070 2 Br fxyy 101 -2.894057 2 Br fxzz
96 -2.818457 2 Br fxxx 63 -2.706211 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.554532D-01
MO Center= -1.4D-01, 2.0D-08, 1.9D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.122469 2 Br s 4 3.396743 1 Cd s
6 -3.080126 1 Cd s 52 2.627462 2 Br s
93 -1.595425 2 Br dyy 95 -1.602206 2 Br dzz
66 -1.213236 2 Br px 111 1.072457 2 Br fxzz
51 -1.032971 2 Br s 28 -1.025951 1 Cd dyy
Vector 70 Occ=0.000000D+00 E= 8.731032D-01
MO Center= 3.5D-02, 8.5D-09, 8.5D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.699151 1 Cd s 31 -4.212290 1 Cd dxx
4 -4.115531 1 Cd s 66 -2.952922 2 Br px
90 2.202747 2 Br dxx 34 -2.162297 1 Cd dyy
36 -2.158592 1 Cd dzz 13 -2.058311 1 Cd px
111 1.898614 2 Br fxzz 109 1.817125 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 1.322820D+00
MO Center= 2.5D-01, 2.3D-08, 2.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 61.898421 1 Cd s 52 -44.743092 2 Br s
34 -16.935869 1 Cd dyy 36 -16.936853 1 Cd dzz
31 -16.841618 1 Cd dxx 51 13.224700 2 Br s
84 13.289962 2 Br dxx 87 12.818003 2 Br dyy
89 12.806230 2 Br dzz 28 -8.376445 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.547083D+00
MO Center= -3.6D-01, 1.5D-07, 9.7D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 58.889793 1 Cd s 52 45.862749 2 Br s
31 -16.684272 1 Cd dxx 34 -15.883758 1 Cd dyy
36 -15.882687 1 Cd dzz 51 -13.952403 2 Br s
87 -13.323802 2 Br dyy 89 -13.277457 2 Br dzz
84 -13.117690 2 Br dxx 53 8.538277 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.549226D+00
MO Center= -9.0D-01, -1.5D-07, -5.5D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.223494 1 Cd py 14 -1.428490 1 Cd py
8 -1.087427 1 Cd py 61 -0.929459 2 Br py
97 0.867843 2 Br fxxy 12 0.835098 1 Cd pz
79 -0.698743 2 Br dxy 85 0.668522 2 Br dxy
15 -0.536511 1 Cd pz 58 -0.531493 2 Br py
Vector 74 Occ=0.000000D+00 E= 1.553496D+00
MO Center= -1.0D+00, 1.4D-08, -3.3D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.287327 1 Cd pz 15 -1.476779 1 Cd pz
9 -1.116451 1 Cd pz 62 -0.903539 2 Br pz
11 -0.859073 1 Cd py 98 0.730949 2 Br fxxz
14 0.554648 1 Cd py 18 0.533201 1 Cd pz
80 -0.521382 2 Br dxz 59 -0.516662 2 Br pz
Vector 75 Occ=0.000000D+00 E= 1.624522D+00
MO Center= 1.6D+00, -1.2D-09, -6.7D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.745334 2 Br dyz 88 -1.739673 2 Br dyz
52 1.712638 2 Br s 5 1.669828 1 Cd s
87 -1.620803 2 Br dyy 81 1.097258 2 Br dyy
83 -0.898525 2 Br dzz 60 -0.871015 2 Br px
94 0.714725 2 Br dyz 31 -0.558909 1 Cd dxx
Vector 76 Occ=0.000000D+00 E= 1.627023D+00
MO Center= 1.6D+00, 4.5D-11, -6.9D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.041681 2 Br dyz 88 -2.033811 2 Br dyz
81 -0.892733 2 Br dyy 83 0.892739 2 Br dzz
87 0.889304 2 Br dyy 89 -0.889285 2 Br dzz
94 0.835407 2 Br dyz 76 -0.594183 2 Br dyz
100 -0.533061 2 Br fxyz 93 -0.365280 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.636111D+00
MO Center= 1.3D+00, -6.1D-09, -2.2D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.441498 2 Br dxy 79 2.388327 2 Br dxy
91 1.038874 2 Br dxy 86 -0.916975 2 Br dxz
80 0.897006 2 Br dxz 11 0.792520 1 Cd py
73 -0.689173 2 Br dxy 61 -0.643369 2 Br py
107 0.629843 2 Br fxxy 14 -0.542959 1 Cd py
Vector 78 Occ=0.000000D+00 E= 1.663364D+00
MO Center= 1.4D+00, 2.2D-10, -2.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.340251 2 Br dxz 80 2.308359 2 Br dxz
92 0.988382 2 Br dxz 85 0.878952 2 Br dxy
79 -0.866973 2 Br dxy 103 0.844114 2 Br fyyz
104 0.788759 2 Br fyzz 74 -0.666513 2 Br dxz
108 0.664786 2 Br fxxz 98 -0.609778 2 Br fxxz
Vector 79 Occ=0.000000D+00 E= 1.669552D+00
MO Center= 1.6D+00, -7.3D-10, 2.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.060924 2 Br fyyz 113 -2.063537 2 Br fyyz
104 -1.426261 2 Br fyzz 114 1.035060 2 Br fyzz
105 -0.929294 2 Br fzzz 102 0.717746 2 Br fyyy
115 0.657145 2 Br fzzz 97 -0.455162 2 Br fxxy
107 0.449185 2 Br fxxy 112 -0.426805 2 Br fyyy
Vector 80 Occ=0.000000D+00 E= 1.670570D+00
MO Center= 1.6D+00, 5.0D-10, 2.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.864003 2 Br fyzz 114 -1.950268 2 Br fyzz
103 1.581693 2 Br fyyz 113 -1.083791 2 Br fyyz
102 -0.972470 2 Br fyyy 86 0.845196 2 Br dxz
80 -0.820759 2 Br dxz 112 0.665041 2 Br fyyy
105 -0.479734 2 Br fzzz 92 -0.395381 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 1.675611D+00
MO Center= 1.7D+00, 1.7D-09, -9.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.644871 2 Br fxyz 99 2.489395 2 Br fxyy
110 -2.487583 2 Br fxyz 5 1.949733 1 Cd s
101 -1.678771 2 Br fxzz 109 -1.623978 2 Br fxyy
111 1.220748 2 Br fxzz 34 -0.527572 1 Cd dyy
60 -0.499110 2 Br px 36 -0.490584 1 Cd dzz
Vector 82 Occ=0.000000D+00 E= 1.677495D+00
MO Center= 1.7D+00, 3.4D-10, -2.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.201477 2 Br fxyz 110 -2.867309 2 Br fxyz
99 -1.836985 2 Br fxyy 101 1.837014 2 Br fxzz
109 1.253660 2 Br fxyy 111 -1.253670 2 Br fxzz
82 0.257879 2 Br dyz 88 -0.255075 2 Br dyz
29 -0.123802 1 Cd dyz 23 0.118255 1 Cd dyz
Vector 83 Occ=0.000000D+00 E= 1.700524D+00
MO Center= 1.3D+00, 1.2D-09, 3.3D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.628450 1 Cd s 52 14.617882 2 Br s
31 -5.392075 1 Cd dxx 60 -5.280476 2 Br px
89 -5.150803 2 Br dzz 34 -4.897745 1 Cd dyy
36 -4.903130 1 Cd dzz 87 -4.708232 2 Br dyy
51 -4.342164 2 Br s 57 -3.018629 2 Br px
Vector 84 Occ=0.000000D+00 E= 1.728062D+00
MO Center= 1.7D+00, -1.3D-09, -4.6D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.926481 2 Br fxxy 107 -2.825278 2 Br fxxy
104 -1.425783 2 Br fyzz 61 1.201514 2 Br py
98 1.099125 2 Br fxxz 102 -1.060478 2 Br fyyy
108 -1.061116 2 Br fxxz 85 -0.742447 2 Br dxy
58 0.686809 2 Br py 79 0.628493 2 Br dxy
Vector 85 Occ=0.000000D+00 E= 1.758954D+00
MO Center= 1.7D+00, 3.0D-10, -6.1D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.974300 2 Br fxxz 108 -2.810755 2 Br fxxz
105 -1.206910 2 Br fzzz 62 1.157623 2 Br pz
97 -1.117085 2 Br fxxy 107 1.055660 2 Br fxxy
103 -0.959150 2 Br fyyz 104 0.775936 2 Br fyzz
86 -0.731447 2 Br dxz 59 0.667230 2 Br pz
Vector 86 Occ=0.000000D+00 E= 1.849883D+00
MO Center= 1.4D+00, -3.1D-10, -3.9D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.669060 1 Cd s 52 -5.592848 2 Br s
34 -3.135184 1 Cd dyy 36 -3.130789 1 Cd dzz
101 3.122051 2 Br fxzz 99 2.665105 2 Br fxyy
60 -2.565352 2 Br px 111 -2.135546 2 Br fxzz
106 1.942333 2 Br fxxx 31 -1.922683 1 Cd dxx
Vector 87 Occ=0.000000D+00 E= 1.892971D+00
MO Center= 6.6D-02, -2.4D-08, -2.5D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 55.436939 1 Cd s 34 -14.872757 1 Cd dyy
36 -14.875018 1 Cd dzz 31 -14.223013 1 Cd dxx
52 12.822539 2 Br s 60 -11.252741 2 Br px
28 -7.569372 1 Cd dyy 30 -7.558974 1 Cd dzz
25 -7.494697 1 Cd dxx 57 -6.459718 2 Br px
Vector 88 Occ=0.000000D+00 E= 1.991414D+00
MO Center= 1.5D+00, 2.5D-08, 9.6D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.585586 2 Br py 58 13.527981 2 Br py
62 8.858415 2 Br pz 64 -7.944768 2 Br py
112 -7.638320 2 Br fyyy 114 -7.646023 2 Br fyzz
107 -7.523698 2 Br fxxy 97 -6.743481 2 Br fxxy
102 -6.564332 2 Br fyyy 104 -6.545560 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.018042D+00
MO Center= 1.4D+00, -6.2D-09, 1.7D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.405486 2 Br pz 59 13.421109 2 Br pz
61 -8.790754 2 Br py 65 -7.869765 2 Br pz
113 -7.538650 2 Br fyyz 115 -7.545598 2 Br fzzz
108 -7.450539 2 Br fxxz 98 -6.707565 2 Br fxxz
103 -6.535789 2 Br fyyz 105 -6.517912 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.067629D+00
MO Center= 3.5D-01, -3.9D-08, -4.4D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 30.768738 1 Cd s 60 19.414532 2 Br px
52 11.674144 2 Br s 57 11.164305 2 Br px
31 -8.448413 1 Cd dxx 34 -7.912337 1 Cd dyy
36 -7.861924 1 Cd dzz 109 -7.028210 2 Br fxyy
111 -7.034821 2 Br fxzz 63 -6.673512 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.069595D+00
MO Center= -1.2D+00, -1.5D-09, -2.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.190554 1 Cd dyz 23 -1.489241 1 Cd dyz
35 -1.057575 1 Cd dyz 28 -0.952711 1 Cd dyy
30 0.953767 1 Cd dzz 22 0.648178 1 Cd dyy
24 -0.647934 1 Cd dzz 34 0.461142 1 Cd dyy
36 -0.459283 1 Cd dzz 110 -0.422895 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.069619D+00
MO Center= -1.2D+00, -3.6D-09, -1.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.904118 1 Cd dyz 5 -1.439405 1 Cd s
28 1.303455 1 Cd dyy 23 -1.294487 1 Cd dyz
60 -0.957410 2 Br px 35 -0.919353 1 Cd dyz
36 0.896859 1 Cd dzz 30 -0.884415 1 Cd dzz
24 0.792071 1 Cd dzz 22 -0.695320 1 Cd dyy
Vector 93 Occ=0.000000D+00 E= 2.152667D+00
MO Center= -1.0D+00, 4.6D-09, 2.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.400008 2 Br py 58 3.105985 2 Br py
26 2.779889 1 Cd dxy 62 2.028129 2 Br pz
112 -1.983290 2 Br fyyy 114 -1.985649 2 Br fyzz
64 -1.870454 2 Br py 20 -1.808100 1 Cd dxy
97 -1.752816 2 Br fxxy 32 -1.617546 1 Cd dxy
Vector 94 Occ=0.000000D+00 E= 2.155541D+00
MO Center= -9.9D-01, 4.5D-10, 3.3D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.459235 2 Br pz 59 3.711565 2 Br pz
27 2.751760 1 Cd dxz 61 -2.425956 2 Br py
113 -2.318820 2 Br fyyz 115 -2.321492 2 Br fzzz
65 -2.221474 2 Br pz 98 -2.070780 2 Br fxxz
21 -1.788442 1 Cd dxz 103 -1.729458 2 Br fyyz
Vector 95 Occ=0.000000D+00 E= 2.352079D+00
MO Center= -6.0D-01, 1.7D-09, 2.2D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.761925 1 Cd s 60 11.349360 2 Br px
57 6.463768 2 Br px 34 -5.023385 1 Cd dyy
36 -5.023121 1 Cd dzz 109 -3.998645 2 Br fxyy
111 -3.991517 2 Br fxzz 25 -3.920130 1 Cd dxx
106 -3.873447 2 Br fxxx 63 -3.819686 2 Br px
Vector 96 Occ=0.000000D+00 E= 2.359668D+00
MO Center= -1.2D+00, 5.3D-11, 8.3D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.086157 1 Cd fyyz 45 -1.127306 1 Cd fyzz
46 -0.693997 1 Cd fzzz 43 0.379506 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.359668D+00
MO Center= -1.2D+00, 1.9D-10, -3.0D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.084135 1 Cd fyzz 44 1.132759 1 Cd fyyz
43 -0.696022 1 Cd fyyy 46 -0.374055 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.360595D+00
MO Center= -1.2D+00, 2.8D-11, 3.2D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.322993 1 Cd fxyz 40 -1.549593 1 Cd fxyy
42 1.548194 1 Cd fxzz 100 -0.080011 2 Br fxyz
110 0.078042 2 Br fxyz 99 0.058361 2 Br fxyy
111 0.057948 2 Br fxzz 101 -0.048379 2 Br fxzz
109 -0.046149 2 Br fxyy
Vector 99 Occ=0.000000D+00 E= 2.360595D+00
MO Center= -1.2D+00, 3.3D-10, 5.4D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.097760 1 Cd fxyz 40 1.164773 1 Cd fxyy
42 -1.158172 1 Cd fxzz 100 -0.106802 2 Br fxyz
110 0.104133 2 Br fxyz 5 0.081230 1 Cd s
60 0.081117 2 Br px 111 -0.066868 2 Br fxzz
99 -0.063592 2 Br fxyy 57 0.046031 2 Br px
Vector 100 Occ=0.000000D+00 E= 2.375687D+00
MO Center= -1.2D+00, 8.9D-09, 3.4D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.273538 1 Cd fxxy 61 1.419006 2 Br py
107 -0.903284 2 Br fxxy 39 0.853893 1 Cd fxxz
58 0.828550 2 Br py 45 -0.570635 1 Cd fyzz
43 -0.563409 1 Cd fyyy 62 0.532949 2 Br pz
64 -0.516521 2 Br py 102 -0.444621 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.376638D+00
MO Center= -1.2D+00, -1.6D-09, 3.9D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.271933 1 Cd fxxz 62 1.576826 2 Br pz
108 -0.961606 2 Br fxxz 59 0.918717 2 Br pz
38 -0.853290 1 Cd fxxy 61 -0.592223 2 Br py
46 -0.566445 1 Cd fzzz 65 -0.568327 2 Br pz
44 -0.559623 1 Cd fyyz 103 -0.492903 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.469619D+00
MO Center= -8.5D-01, 7.4D-10, 7.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.362989 2 Br px 52 5.779655 2 Br s
57 4.204225 2 Br px 106 -3.090316 2 Br fxxx
99 -2.459755 2 Br fxyy 101 -2.470399 2 Br fxzz
63 -2.431378 2 Br px 51 -1.966099 2 Br s
87 -1.860947 2 Br dyy 89 -1.865985 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.527825D+00
MO Center= -1.2D+00, 3.3D-09, 3.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.632837 1 Cd s 4 16.999522 1 Cd s
3 -6.457095 1 Cd s 25 -6.190162 1 Cd dxx
52 6.103218 2 Br s 28 -5.936846 1 Cd dyy
30 -5.937218 1 Cd dzz 34 -5.861871 1 Cd dyy
36 -5.861650 1 Cd dzz 22 -5.428894 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 3.999370D+00
MO Center= 1.4D+00, 2.3D-09, 1.8D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.830818 2 Br px 51 7.152240 2 Br s
49 -6.363186 2 Br s 5 5.554590 1 Cd s
52 -5.482699 2 Br s 50 -4.901067 2 Br s
57 -4.174382 2 Br px 96 2.891211 2 Br fxxx
99 2.842716 2 Br fxyy 101 2.846201 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 4.086041D+00
MO Center= 1.6D+00, -1.9D-09, -7.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.593114 2 Br py 58 19.580649 2 Br py
62 13.744258 2 Br pz 97 -13.209934 2 Br fxxy
102 -13.183178 2 Br fyyy 104 -13.191013 2 Br fyzz
107 -9.066245 2 Br fxxy 112 -9.102570 2 Br fyyy
114 -9.097992 2 Br fyzz 64 -8.490156 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.123623D+00
MO Center= 1.6D+00, 1.2D-10, -3.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.472987 2 Br pz 59 19.513100 2 Br pz
61 -13.699156 2 Br py 98 -13.170279 2 Br fxxz
103 -13.147685 2 Br fyyz 105 -13.155647 2 Br fzzz
108 -9.031083 2 Br fxxz 113 -9.064437 2 Br fyyz
115 -9.059655 2 Br fzzz 65 -8.451344 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.187904D+00
MO Center= 1.8D+00, 6.8D-12, -2.6D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.021668 2 Br px 57 22.015456 2 Br px
101 -14.664041 2 Br fxzz 96 -14.583696 2 Br fxxx
99 -14.651775 2 Br fxyy 106 -10.592765 2 Br fxxx
109 -10.453581 2 Br fxyy 111 -10.445986 2 Br fxzz
63 -9.734050 2 Br px 5 7.265531 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.171105D+00
MO Center= -1.2D+00, -1.2D-08, -4.6D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193758 1 Cd fxxy 43 -2.188353 1 Cd fyyy
45 -2.188385 1 Cd fyzz 11 2.035427 1 Cd py
8 1.742315 1 Cd py 61 0.870314 2 Br py
39 -0.823927 1 Cd fxxz 44 -0.821856 1 Cd fyyz
46 -0.821915 1 Cd fzzz 14 -0.798162 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.171852D+00
MO Center= -1.2D+00, 2.1D-09, -5.7D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193761 1 Cd fxxz 44 -2.188350 1 Cd fyyz
46 -2.188382 1 Cd fzzz 12 2.035607 1 Cd pz
9 1.742227 1 Cd pz 62 0.877172 2 Br pz
38 0.823928 1 Cd fxxy 43 0.821890 1 Cd fyyy
45 0.821949 1 Cd fyzz 15 -0.798299 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.341065D+00
MO Center= -1.2D+00, -5.3D-11, -5.0D-11, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.662435 1 Cd s 34 -2.534492 1 Cd dyy
36 -2.534418 1 Cd dzz 10 -2.521765 1 Cd px
37 2.401161 1 Cd fxxx 40 2.373827 1 Cd fxyy
42 2.373891 1 Cd fxzz 52 2.327829 2 Br s
31 -2.039175 1 Cd dxx 7 -1.789618 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.011414D+00
MO Center= 1.6D+00, -3.7D-10, -3.7D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.058602 2 Br s 52 41.796544 2 Br s
49 35.743849 2 Br s 51 -20.755133 2 Br s
84 -18.483416 2 Br dxx 87 -18.465977 2 Br dyy
89 -18.463432 2 Br dzz 78 -13.229104 2 Br dxx
81 -13.242975 2 Br dyy 83 -13.245377 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.051620D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.669243 1 Cd s 5 15.438636 1 Cd s
19 -15.367161 1 Cd dxx 22 -15.400264 1 Cd dyy
24 -15.400264 1 Cd dzz 2 -13.807490 1 Cd s
25 -5.584512 1 Cd dxx 28 -5.479961 1 Cd dyy
30 -5.479968 1 Cd dzz 3 4.167784 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.970902D+01
MO Center= -1.2D+00, -1.8D-10, -1.8D-10, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.479535 1 Cd s 2 -13.894203 1 Cd s
5 10.737630 1 Cd s 19 -10.587620 1 Cd dxx
22 -10.601397 1 Cd dyy 24 -10.601396 1 Cd dzz
3 6.528680 1 Cd s 1 4.387469 1 Cd s
25 -3.451199 1 Cd dxx 28 -3.402578 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738657D+01
MO Center= 1.6D+00, 1.1D-13, 1.1D-13, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.551226 2 Br s 72 -15.972862 2 Br dxx
75 -15.972580 2 Br dyy 77 -15.972582 2 Br dzz
48 15.303707 2 Br s 51 13.112415 2 Br s
50 5.221563 2 Br s 78 -4.089142 2 Br dxx
81 -4.090759 2 Br dyy 83 -4.090761 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190907D+02
MO Center= -1.2D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.130629 1 Cd s 2 -6.040494 1 Cd s
19 -3.894816 1 Cd dxx 22 -3.899382 1 Cd dyy
24 -3.899382 1 Cd dzz 5 3.574048 1 Cd s
1 3.377150 1 Cd s 3 2.743991 1 Cd s
25 -1.190877 1 Cd dxx 28 -1.174596 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813148D+02
MO Center= 1.6D+00, -1.8D-16, -1.5D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000675 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209956D+01
MO Center= 1.6D+00, -1.4D-13, -1.2D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968765 2 Br s 49 -0.061491 2 Br s
52 -0.040636 2 Br s 50 -0.032474 2 Br s
72 0.030906 2 Br dxx 75 0.030961 2 Br dyy
77 0.030892 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601473D+01
MO Center= 1.6D+00, -5.5D-14, -2.3D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936290 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.601142D+01
MO Center= 1.6D+00, 1.3D-13, 2.1D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000209 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.601000D+01
MO Center= 1.6D+00, 3.0D-14, -9.3D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936287 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.682856D+00
MO Center= 1.6D+00, -2.7D-12, -3.0D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938733 2 Br s 51 0.061897 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.560529D+00
MO Center= 1.6D+00, -1.1D-12, -1.0D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940696 2 Br py 59 0.353305 2 Br pz
61 0.057674 2 Br py 64 0.036008 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.549046D+00
MO Center= 1.6D+00, 1.7D-12, 2.2D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007390 2 Br px 60 0.065729 2 Br px
63 0.036496 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.544121D+00
MO Center= 1.6D+00, -6.8D-13, -1.3D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939545 2 Br pz 58 -0.352873 2 Br py
62 0.054900 2 Br pz 65 0.035791 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.227257D+00
MO Center= -1.2D+00, 8.1D-09, 8.2D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932417 1 Cd s 2 -0.736024 1 Cd s
4 0.422006 1 Cd s 1 0.205415 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.776620D+00
MO Center= -1.2D+00, -1.3D-08, -4.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823923 1 Cd py 9 0.309446 1 Cd pz
11 0.147522 1 Cd py 12 0.055406 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.776207D+00
MO Center= -1.2D+00, 2.3D-09, -6.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823976 1 Cd pz 8 -0.309466 1 Cd py
12 0.147489 1 Cd pz 11 -0.055393 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.775767D+00
MO Center= -1.2D+00, 3.9D-10, 5.2D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.880426 1 Cd px 10 0.156792 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.760948D+00
MO Center= 1.6D+00, 3.8D-13, 5.0D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.856955 2 Br dyz 75 0.794462 2 Br dyy
72 -0.608743 2 Br dxx 77 -0.185458 2 Br dzz
82 0.072954 2 Br dyz 81 0.065539 2 Br dyy
78 -0.054317 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.759411D+00
MO Center= 1.6D+00, 1.2D-12, 1.0D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.568164 2 Br dxy 74 0.588968 2 Br dxz
79 0.134141 2 Br dxy 80 0.050380 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.755964D+00
MO Center= 1.6D+00, 3.5D-14, -3.0D-14, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.260995 2 Br dyz 75 -0.551379 2 Br dyy
77 0.551379 2 Br dzz 82 0.107754 2 Br dyz
81 -0.047116 2 Br dyy 83 0.047116 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.748033D+00
MO Center= 1.6D+00, 4.0D-13, 1.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.568012 2 Br dxz 73 -0.588911 2 Br dxy
80 0.134184 2 Br dxz 79 -0.050397 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.747716D+00
MO Center= 1.6D+00, 5.3D-13, 5.1D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.772547 2 Br dzz 72 0.751305 2 Br dxx
76 0.694235 2 Br dyz 83 -0.066987 2 Br dzz
78 0.063495 2 Br dxx 82 0.059248 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.186439D-01
MO Center= 1.6D+00, -1.0D-10, -9.8D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.642928 2 Br s 52 0.400350 2 Br s
51 0.286106 2 Br s 5 0.073929 1 Cd s
87 -0.047380 2 Br dyy 53 0.041802 2 Br s
49 -0.040020 2 Br s 89 -0.039802 2 Br dzz
95 -0.031203 2 Br dzz 93 -0.030032 2 Br dyy
Vector 20 Occ=1.000000D+00 E=-6.915950D-01
MO Center= -1.2D+00, -4.6D-10, -6.1D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.636805 1 Cd dxx 22 -0.366583 1 Cd dyy
25 0.359033 1 Cd dxx 24 -0.274591 1 Cd dzz
28 -0.212208 1 Cd dyy 30 -0.159766 1 Cd dzz
31 0.145778 1 Cd dxx 34 -0.093104 1 Cd dyy
23 -0.080449 1 Cd dyz 36 -0.071380 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.902425D-01
MO Center= -1.2D+00, -4.3D-09, -4.8D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.052973 1 Cd dxy 26 0.599427 1 Cd dxy
21 0.395473 1 Cd dxz 32 0.249566 1 Cd dxy
27 0.225132 1 Cd dxz 33 0.093731 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.898272D-01
MO Center= -1.2D+00, -2.2D-08, -5.3D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.849049 1 Cd dyz 29 0.483940 1 Cd dyz
22 -0.371082 1 Cd dyy 24 0.371066 1 Cd dzz
28 -0.211509 1 Cd dyy 30 0.211500 1 Cd dzz
35 0.199908 1 Cd dyz 34 -0.087370 1 Cd dyy
36 0.087368 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.898065D-01
MO Center= -1.2D+00, 7.9D-09, -4.8D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.737774 1 Cd dyz 24 -0.456924 1 Cd dzz
29 0.420513 1 Cd dyz 22 0.387126 1 Cd dyy
30 -0.260713 1 Cd dzz 28 0.220375 1 Cd dyy
35 0.173706 1 Cd dyz 36 -0.108219 1 Cd dzz
34 0.090508 1 Cd dyy 19 0.069436 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.897432D-01
MO Center= -1.2D+00, 1.8D-08, 1.5D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.053261 1 Cd dxz 27 0.599542 1 Cd dxz
20 -0.395581 1 Cd dxy 33 0.248810 1 Cd dxz
26 -0.225174 1 Cd dxy 32 -0.093447 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.206038D-01
MO Center= 1.1D+00, -1.4D-09, -1.5D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.439855 1 Cd s 60 -0.335124 2 Br px
63 -0.322331 2 Br px 3 -0.199897 1 Cd s
66 -0.163660 2 Br px 4 -0.157763 1 Cd s
2 0.123065 1 Cd s 57 0.108366 2 Br px
19 -0.095552 1 Cd dxx 13 0.088217 1 Cd px
Vector 26 Occ=1.000000D+00 E=-4.876962D-01
MO Center= 1.6D+00, -5.3D-11, -1.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.387887 2 Br pz 65 0.348334 2 Br pz
68 0.216779 2 Br pz 61 -0.145682 2 Br py
64 -0.130827 2 Br py 59 -0.106343 2 Br pz
108 0.088988 2 Br fxxz 67 -0.081418 2 Br py
21 -0.069380 1 Cd dxz 115 0.061436 2 Br fzzz
Vector 27 Occ=0.000000D+00 E=-4.788369D-01
MO Center= 1.6D+00, -4.1D-10, -2.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.400480 2 Br py 64 0.351054 2 Br py
67 0.221044 2 Br py 62 0.150412 2 Br pz
65 0.131848 2 Br pz 58 -0.101954 2 Br py
107 0.090326 2 Br fxxy 68 0.083019 2 Br pz
20 -0.069266 1 Cd dxy 114 0.060497 2 Br fyzz
Vector 28 Occ=0.000000D+00 E=-3.991158D-01
MO Center= -8.8D-01, 9.1D-09, 9.1D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.035669 1 Cd s 3 -0.439714 1 Cd s
4 -0.331833 1 Cd s 6 0.302060 1 Cd s
2 0.260908 1 Cd s 63 0.194822 2 Br px
60 0.180115 2 Br px 66 0.113564 2 Br px
52 -0.096272 2 Br s 13 -0.074555 1 Cd px
Vector 29 Occ=0.000000D+00 E=-2.257819D-01
MO Center= -1.1D+00, -1.2D-08, -4.6D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.528312 1 Cd py 17 0.485939 1 Cd py
8 -0.247740 1 Cd py 15 0.198422 1 Cd pz
18 0.182508 1 Cd pz 91 -0.130680 2 Br dxy
9 -0.093046 1 Cd pz 64 -0.072389 2 Br py
61 -0.067776 2 Br py 85 -0.061017 2 Br dxy
Vector 30 Occ=0.000000D+00 E=-2.246180D-01
MO Center= -1.1D+00, 1.8D-09, -6.1D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.525171 1 Cd pz 18 0.486062 1 Cd pz
9 -0.247445 1 Cd pz 14 -0.197243 1 Cd py
17 -0.182554 1 Cd py 92 -0.132872 2 Br dxz
8 0.092935 1 Cd py 65 -0.071604 2 Br pz
86 -0.064509 2 Br dxz 62 -0.062151 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.918168D-01
MO Center= -8.9D-01, -2.0D-10, -1.3D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.632730 1 Cd px 13 0.565334 1 Cd px
53 0.310405 2 Br s 7 -0.255393 1 Cd px
50 -0.195210 2 Br s 52 -0.182010 2 Br s
51 -0.158832 2 Br s 66 0.151409 2 Br px
6 0.128900 1 Cd s 63 0.126215 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.226591D-01
MO Center= 1.0D+00, 2.0D-10, 8.7D-10, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.817032 2 Br s 5 -1.466551 1 Cd s
90 -0.650410 2 Br dxx 51 -0.497225 2 Br s
84 -0.459990 2 Br dxx 93 -0.457043 2 Br dyy
16 -0.429619 1 Cd px 52 0.416844 2 Br s
95 -0.414640 2 Br dzz 69 -0.314283 2 Br px
Vector 33 Occ=0.000000D+00 E=-8.023910D-02
MO Center= 2.6D+00, -1.2D-09, 1.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.347539 2 Br px 5 1.008171 1 Cd s
66 -0.506830 2 Br px 60 -0.439425 2 Br px
53 -0.414745 2 Br s 90 0.347629 2 Br dxx
111 0.182374 2 Br fxzz 109 0.180882 2 Br fxyy
34 -0.166435 1 Cd dyy 36 -0.165645 1 Cd dzz
Vector 34 Occ=0.000000D+00 E=-7.954799D-02
MO Center= 2.0D+00, 3.8D-09, -1.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.200410 2 Br pz 70 -0.450847 2 Br py
62 -0.434351 2 Br pz 68 -0.363133 2 Br pz
18 -0.236211 1 Cd pz 61 0.163134 2 Br py
15 -0.161064 1 Cd pz 59 -0.145261 2 Br pz
67 0.136385 2 Br py 113 0.132874 2 Br fyyz
Vector 35 Occ=0.000000D+00 E=-7.561494D-02
MO Center= 2.0D+00, -1.6D-09, -9.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.208732 2 Br py 61 -0.497208 2 Br py
71 0.453972 2 Br pz 67 -0.399296 2 Br py
17 -0.226629 1 Cd py 62 -0.186739 2 Br pz
58 -0.179560 2 Br py 14 -0.167430 1 Cd py
114 0.163557 2 Br fyzz 112 0.161129 2 Br fyyy
Vector 36 Occ=0.000000D+00 E=-3.631022D-02
MO Center= 1.6D+00, -1.4D-09, -1.3D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.144898 2 Br dyz 93 -0.500613 2 Br dyy
95 0.500615 2 Br dzz 82 0.174854 2 Br dyz
76 -0.150186 2 Br dyz 88 0.119049 2 Br dyz
35 0.111787 1 Cd dyz 110 -0.102597 2 Br fxyz
81 -0.076456 2 Br dyy 83 0.076456 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-3.215699D-02
MO Center= 1.5D+00, -3.1D-10, -3.0D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.998048 2 Br dyz 95 -0.643214 2 Br dzz
5 -0.564416 1 Cd s 93 0.498047 2 Br dyy
6 0.270914 1 Cd s 82 0.151399 2 Br dyz
34 0.145869 1 Cd dyy 52 0.134379 2 Br s
76 -0.129646 2 Br dyz 89 -0.109972 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-2.709269D-02
MO Center= 6.9D-01, -1.1D-10, 7.7D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.420333 2 Br dxz 18 0.584459 1 Cd pz
91 -0.533448 2 Br dxy 68 -0.356429 2 Br pz
71 -0.231880 2 Br pz 17 -0.219511 1 Cd py
113 0.209857 2 Br fyyz 115 0.209546 2 Br fzzz
80 0.207192 2 Br dxz 21 0.203169 1 Cd dxz
Vector 39 Occ=0.000000D+00 E=-2.498226D-02
MO Center= 6.6D-01, 1.4D-08, 6.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.426484 2 Br dxy 17 0.598346 1 Cd py
92 0.535758 2 Br dxz 67 -0.366679 2 Br py
70 -0.232898 2 Br py 18 0.224727 1 Cd pz
112 0.215697 2 Br fyyy 114 0.214310 2 Br fyzz
32 -0.210161 1 Cd dxy 20 0.205907 1 Cd dxy
Vector 40 Occ=0.000000D+00 E=-1.076594D-02
MO Center= -8.8D-01, -2.4D-08, -2.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.174425 1 Cd s 6 -2.925731 1 Cd s
53 1.153900 2 Br s 36 -0.848021 1 Cd dzz
31 -0.839178 1 Cd dxx 34 -0.835093 1 Cd dyy
52 -0.801082 2 Br s 69 -0.617128 2 Br px
25 -0.569717 1 Cd dxx 28 -0.570414 1 Cd dyy
Vector 41 Occ=0.000000D+00 E= 2.008560D-02
MO Center= -3.3D-01, 1.1D-09, 7.9D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.767627 1 Cd s 16 2.776689 1 Cd px
53 -2.371468 2 Br s 52 1.812027 2 Br s
69 1.808769 2 Br px 66 1.364826 2 Br px
90 -1.264570 2 Br dxx 109 -0.506009 2 Br fxyy
111 -0.507607 2 Br fxzz 13 -0.464855 1 Cd px
Vector 42 Occ=0.000000D+00 E= 5.070770D-02
MO Center= -9.6D-01, 4.7D-09, 1.8D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.323864 1 Cd py 17 -1.264097 1 Cd py
67 0.777008 2 Br py 61 0.630007 2 Br py
15 0.497207 1 Cd pz 18 -0.474761 1 Cd pz
112 -0.448825 2 Br fyyy 114 -0.448723 2 Br fyzz
58 0.397752 2 Br py 107 -0.325917 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 5.084342D-02
MO Center= -9.8D-01, -1.2D-09, 3.1D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.321066 1 Cd pz 18 -1.263757 1 Cd pz
68 0.819156 2 Br pz 62 0.671371 2 Br pz
14 -0.496157 1 Cd py 17 0.474633 1 Cd py
113 -0.472807 2 Br fyyz 115 -0.473223 2 Br fzzz
59 0.421065 2 Br pz 108 -0.348333 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 8.687110D-02
MO Center= 1.2D+00, -3.1D-09, -3.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.590549 2 Br s 6 -3.593087 1 Cd s
93 -2.466577 2 Br dyy 95 -2.437556 2 Br dzz
69 -2.283034 2 Br px 52 2.175237 2 Br s
90 -1.460830 2 Br dxx 89 -1.239195 2 Br dzz
87 -1.222860 2 Br dyy 51 -1.208209 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.140669D-01
MO Center= 2.3D+00, 2.0D-08, 1.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.241433 2 Br s 52 2.866430 2 Br s
66 -2.633946 2 Br px 60 -1.948518 2 Br px
90 -1.904537 2 Br dxx 93 -1.446024 2 Br dyy
95 -1.444455 2 Br dzz 106 1.366507 2 Br fxxx
109 1.345660 2 Br fxyy 111 1.348354 2 Br fxzz
Vector 46 Occ=0.000000D+00 E= 1.338243D-01
MO Center= 1.7D+00, 3.1D-09, -7.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.488373 2 Br pz 62 2.497217 2 Br pz
108 -1.799450 2 Br fxxz 113 -1.770671 2 Br fyyz
115 -1.770608 2 Br fzzz 59 1.550056 2 Br pz
71 -1.502483 2 Br pz 67 -1.310137 2 Br py
65 -1.249786 2 Br pz 98 -0.994332 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 1.362480D-01
MO Center= 1.7D+00, -2.2D-08, -8.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.486362 2 Br py 61 2.475141 2 Br py
107 -1.787748 2 Br fxxy 112 -1.769063 2 Br fyyy
114 -1.762924 2 Br fyzz 58 1.540035 2 Br py
70 -1.496397 2 Br py 68 1.309383 2 Br pz
64 -1.248087 2 Br py 97 -0.989543 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 1.933892D-01
MO Center= 5.3D-01, -5.3D-09, -5.2D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.953638 2 Br px 60 2.132029 2 Br px
106 -1.838304 2 Br fxxx 109 -1.684671 2 Br fxyy
111 -1.671009 2 Br fxzz 13 1.653352 1 Cd px
90 -1.634107 2 Br dxx 5 -1.395026 1 Cd s
57 1.278319 2 Br px 63 -1.072494 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.363573D-01
MO Center= -9.9D-01, 3.2D-10, -1.0D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.456045 1 Cd dyz 34 -0.637099 1 Cd dyy
36 0.637099 1 Cd dzz 29 -0.496810 1 Cd dyz
110 -0.415624 2 Br fxyz 23 -0.379742 1 Cd dyz
88 -0.295019 2 Br dyz 28 0.217382 1 Cd dyy
30 -0.217381 1 Cd dzz 109 0.181851 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.367290D-01
MO Center= -9.9D-01, 9.5D-11, 3.8D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.276234 1 Cd dyz 34 0.729052 1 Cd dyy
36 -0.729323 1 Cd dzz 29 -0.435272 1 Cd dyz
110 -0.361651 2 Br fxyz 23 -0.332677 1 Cd dyz
28 -0.250271 1 Cd dyy 30 0.247122 1 Cd dzz
88 -0.247920 2 Br dyz 111 0.223066 2 Br fxzz
Vector 51 Occ=0.000000D+00 E= 3.152766D-01
MO Center= -4.4D-01, 2.2D-09, -5.9D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.797544 1 Cd dxz 108 0.999695 2 Br fxxz
68 -0.823154 2 Br pz 32 -0.675117 1 Cd dxy
27 -0.552052 1 Cd dxz 92 0.493930 2 Br dxz
21 -0.449757 1 Cd dxz 62 -0.443002 2 Br pz
107 -0.375462 2 Br fxxy 18 0.321777 1 Cd pz
Vector 52 Occ=0.000000D+00 E= 3.158079D-01
MO Center= -4.5D-01, -1.2D-08, -4.7D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.807361 1 Cd dxy 107 0.998839 2 Br fxxy
67 -0.840866 2 Br py 33 0.678804 1 Cd dxz
26 -0.553924 1 Cd dxy 91 0.533617 2 Br dxy
20 -0.449849 1 Cd dxy 61 -0.447662 2 Br py
108 0.375142 2 Br fxxz 17 0.327979 1 Cd py
Vector 53 Occ=0.000000D+00 E= 3.689088D-01
MO Center= 1.6D+00, -9.0D-11, -2.1D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.639028 2 Br dyz 94 -1.427268 2 Br dyz
87 -0.716678 2 Br dyy 89 0.716675 2 Br dzz
93 0.624084 2 Br dyy 95 -0.624081 2 Br dzz
35 0.332563 1 Cd dyz 76 -0.259760 2 Br dyz
110 -0.229732 2 Br fxyz 34 -0.145416 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.709160D-01
MO Center= 1.1D+00, -1.4D-09, -9.4D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -3.191033 2 Br s 6 3.155270 1 Cd s
52 1.886169 2 Br s 90 -1.856187 2 Br dxx
16 1.756741 1 Cd px 66 1.758084 2 Br px
69 1.300385 2 Br px 89 -1.099355 2 Br dzz
95 1.050073 2 Br dzz 31 0.930467 1 Cd dxx
Vector 55 Occ=0.000000D+00 E= 3.742243D-01
MO Center= 1.6D+00, 8.0D-10, -1.4D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.110566 2 Br dxz 86 2.075779 2 Br dxz
91 0.792681 2 Br dxy 85 -0.779616 2 Br dxy
108 -0.656665 2 Br fxxz 18 -0.375847 1 Cd pz
33 -0.322556 1 Cd dxz 62 0.304785 2 Br pz
74 -0.303657 2 Br dxz 107 0.246628 2 Br fxxy
Vector 56 Occ=0.000000D+00 E= 3.762646D-01
MO Center= 1.3D+00, -5.7D-10, 1.8D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.180430 1 Cd s 53 -1.978697 2 Br s
52 1.789475 2 Br s 90 -1.404029 2 Br dxx
66 1.292527 2 Br px 16 1.228985 1 Cd px
87 -1.218167 2 Br dyy 88 -1.175184 2 Br dyz
94 1.018689 2 Br dyz 93 0.872325 2 Br dyy
Vector 57 Occ=0.000000D+00 E= 3.785761D-01
MO Center= 1.6D+00, 5.6D-10, 2.6D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.094876 2 Br dxy 85 2.079175 2 Br dxy
92 -0.786788 2 Br dxz 86 0.780891 2 Br dxz
107 -0.658942 2 Br fxxy 17 -0.368993 1 Cd py
61 0.323986 2 Br py 73 -0.305912 2 Br dxy
32 -0.300856 1 Cd dxy 108 -0.247485 2 Br fxxz
Vector 58 Occ=0.000000D+00 E= 4.923085D-01
MO Center= 3.9D-01, 8.0D-09, 8.0D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.925937 2 Br s 5 -4.187538 1 Cd s
84 -2.358414 2 Br dxx 31 1.952753 1 Cd dxx
60 1.875028 2 Br px 66 1.705536 2 Br px
93 -1.694711 2 Br dyy 51 -1.659094 2 Br s
95 -1.650071 2 Br dzz 53 1.529314 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.395305D-01
MO Center= 1.5D+00, 6.2D-10, 4.7D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.127836 2 Br fxyz 109 -1.367687 2 Br fxyy
111 1.367687 2 Br fxzz 35 0.346911 1 Cd dyz
100 -0.331631 2 Br fxyz 34 -0.151691 1 Cd dyy
36 0.151691 1 Cd dzz 99 0.145009 2 Br fxyy
101 -0.145010 2 Br fxzz 23 -0.088528 1 Cd dyz
Vector 60 Occ=0.000000D+00 E= 5.410471D-01
MO Center= 1.6D+00, -6.8D-10, 1.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.269209 2 Br fyzz 113 1.198796 2 Br fyyz
112 -0.747934 2 Br fyyy 115 -0.422179 2 Br fzzz
104 -0.246696 2 Br fyzz 103 -0.136799 2 Br fyyz
102 0.084001 2 Br fyyy 105 0.040869 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.419494D-01
MO Center= 1.6D+00, 2.3D-09, 7.0D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.238037 2 Br fyyz 114 -1.278793 2 Br fyzz
115 -0.777853 2 Br fzzz 112 0.341509 2 Br fyyy
103 -0.256634 2 Br fyyz 104 0.110092 2 Br fyzz
61 0.073679 2 Br py 105 0.073962 2 Br fzzz
102 -0.067522 2 Br fyyy 67 0.065918 2 Br py
Vector 62 Occ=0.000000D+00 E= 5.422057D-01
MO Center= 1.5D+00, -2.1D-09, -1.1D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.737862 2 Br fxyz 111 -1.648104 2 Br fxzz
109 1.482578 2 Br fxyy 35 0.301536 1 Cd dyz
100 -0.293835 2 Br fxyz 52 0.199849 2 Br s
34 0.196897 1 Cd dyy 99 -0.195306 2 Br fxyy
36 -0.147902 1 Cd dzz 101 0.140687 2 Br fxzz
Vector 63 Occ=0.000000D+00 E= 6.454188D-01
MO Center= 1.1D+00, -5.0D-09, 1.4D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.297327 2 Br fxxz 62 -1.916983 2 Br pz
33 -1.316503 1 Cd dxz 107 -1.238413 2 Br fxxy
92 -1.040858 2 Br dxz 59 -0.999338 2 Br pz
61 0.719988 2 Br py 103 0.573151 2 Br fyyz
105 0.570290 2 Br fzzz 32 0.494452 1 Cd dxy
Vector 64 Occ=0.000000D+00 E= 6.488485D-01
MO Center= 1.1D+00, 3.5D-08, 1.3D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.370834 2 Br fxxy 61 -2.059164 2 Br py
32 -1.302144 1 Cd dxy 108 1.266015 2 Br fxxz
58 -1.072057 2 Br py 91 -1.036911 2 Br dxy
62 -0.773374 2 Br pz 102 0.617989 2 Br fyyy
104 0.609491 2 Br fyzz 67 -0.551537 2 Br py
Vector 65 Occ=0.000000D+00 E= 6.860342D-01
MO Center= 1.8D+00, -5.9D-08, -5.7D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.794330 2 Br s 5 -7.385983 1 Cd s
51 -6.169460 2 Br s 53 5.685252 2 Br s
87 -4.778678 2 Br dyy 89 -4.797143 2 Br dzz
84 -4.650422 2 Br dxx 90 -4.574450 2 Br dxx
93 -4.232577 2 Br dyy 95 -4.219361 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 7.243495D-01
MO Center= 1.6D+00, -6.9D-09, 1.9D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.339558 2 Br pz 113 -5.028404 2 Br fyyz
115 -5.018409 2 Br fzzz 59 4.898560 2 Br pz
68 4.382661 2 Br pz 108 -4.353579 2 Br fxxz
61 -3.507511 2 Br py 98 -2.690330 2 Br fxxz
103 -2.675175 2 Br fyyz 105 -2.677118 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 7.287087D-01
MO Center= 1.6D+00, 3.9D-08, 1.5D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.356954 2 Br py 112 -5.034847 2 Br fyyy
114 -5.009163 2 Br fyzz 58 4.909217 2 Br py
67 4.378470 2 Br py 107 -4.313578 2 Br fxxy
62 3.514034 2 Br pz 97 -2.703717 2 Br fxxy
102 -2.685511 2 Br fyyy 104 -2.687652 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 7.349358D-01
MO Center= 1.4D+00, -1.5D-10, -3.5D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 9.936959 2 Br px 109 -5.690544 2 Br fxyy
111 -5.656554 2 Br fxzz 57 5.221984 2 Br px
106 -5.215708 2 Br fxxx 66 4.896542 2 Br px
99 -2.883498 2 Br fxyy 101 -2.889058 2 Br fxzz
96 -2.807360 2 Br fxxx 63 -2.700625 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.764093D-01
MO Center= -1.1D-01, 1.9D-08, 1.9D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.122971 2 Br s 4 3.370410 1 Cd s
6 -3.092069 1 Cd s 52 2.652581 2 Br s
93 -1.601429 2 Br dyy 95 -1.595291 2 Br dzz
66 -1.491211 2 Br px 109 1.366214 2 Br fxyy
111 1.339015 2 Br fxzz 51 -1.040802 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.971717D-01
MO Center= 1.5D-02, 7.5D-09, 7.6D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.761857 1 Cd s 31 -4.239453 1 Cd dxx
4 -4.101692 1 Cd s 66 -2.970401 2 Br px
90 2.185982 2 Br dxx 34 -2.168860 1 Cd dyy
36 -2.171207 1 Cd dzz 13 -2.055545 1 Cd px
109 1.900816 2 Br fxyy 111 1.878729 2 Br fxzz
Vector 71 Occ=0.000000D+00 E= 1.338277D+00
MO Center= 3.2D-01, 2.2D-08, 2.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.288749 1 Cd s 52 -45.653409 2 Br s
34 -16.499839 1 Cd dyy 36 -16.499732 1 Cd dzz
31 -16.390597 1 Cd dxx 51 13.503002 2 Br s
84 13.560783 2 Br dxx 87 13.083374 2 Br dyy
89 13.082047 2 Br dzz 28 -8.163040 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.564495D+00
MO Center= -4.2D-01, 1.0D-07, 9.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.067134 1 Cd s 52 44.876955 2 Br s
31 -17.007533 1 Cd dxx 34 -16.199112 1 Cd dyy
36 -16.199053 1 Cd dzz 51 -13.659778 2 Br s
87 -13.012865 2 Br dyy 89 -13.016206 2 Br dzz
84 -12.841088 2 Br dxx 53 8.459639 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.570228D+00
MO Center= -1.0D+00, -1.1D-07, -3.9D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.281934 1 Cd py 14 -1.476072 1 Cd py
8 -1.116772 1 Cd py 61 -0.883799 2 Br py
12 0.857035 1 Cd pz 97 0.717752 2 Br fxxy
15 -0.554374 1 Cd pz 79 -0.544235 2 Br dxy
17 0.530863 1 Cd py 85 0.508004 2 Br dxy
Vector 74 Occ=0.000000D+00 E= 1.570740D+00
MO Center= -1.0D+00, 1.8D-08, -4.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.275591 1 Cd pz 15 -1.470834 1 Cd pz
9 -1.114035 1 Cd pz 62 -0.907760 2 Br pz
11 -0.854652 1 Cd py 98 0.745239 2 Br fxxz
80 -0.558921 2 Br dxz 14 0.552407 1 Cd py
18 0.528704 1 Cd pz 86 0.521636 2 Br dxz
Vector 75 Occ=0.000000D+00 E= 1.663012D+00
MO Center= 1.6D+00, 4.0D-11, 6.8D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.051791 2 Br dyz 88 -2.030455 2 Br dyz
81 -0.897171 2 Br dyy 83 0.897174 2 Br dzz
87 0.887850 2 Br dyy 89 -0.887836 2 Br dzz
94 0.829812 2 Br dyz 76 -0.596814 2 Br dyz
93 -0.362841 2 Br dyy 95 0.362851 2 Br dzz
Vector 76 Occ=0.000000D+00 E= 1.666492D+00
MO Center= 1.6D+00, 1.1D-10, 8.0D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.794034 2 Br dyz 88 -1.775093 2 Br dyz
89 1.137150 2 Br dzz 83 -1.040722 2 Br dzz
81 1.010713 2 Br dyy 87 -0.892626 2 Br dyy
94 0.725438 2 Br dyz 76 -0.521750 2 Br dyz
93 0.446080 2 Br dyy 95 -0.383440 2 Br dzz
Vector 77 Occ=0.000000D+00 E= 1.676248D+00
MO Center= 1.4D+00, 9.2D-10, -3.5D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.482331 2 Br dxz 80 2.448143 2 Br dxz
92 1.061506 2 Br dxz 85 0.932334 2 Br dxy
79 -0.919493 2 Br dxy 74 -0.706428 2 Br dxz
12 0.639405 1 Cd pz 62 -0.576438 2 Br pz
108 0.564671 2 Br fxxz 98 -0.482717 2 Br fxxz
Vector 78 Occ=0.000000D+00 E= 1.677235D+00
MO Center= 1.4D+00, -7.7D-09, -3.0D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.491799 2 Br dxy 79 2.455661 2 Br dxy
91 1.067920 2 Br dxy 86 -0.935890 2 Br dxz
80 0.922317 2 Br dxz 73 -0.708441 2 Br dxy
11 0.620882 1 Cd py 61 -0.596561 2 Br py
107 0.554062 2 Br fxxy 97 -0.457407 2 Br fxxy
Vector 79 Occ=0.000000D+00 E= 1.714633D+00
MO Center= 1.6D+00, 7.3D-10, 4.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.214355 2 Br fxyz 110 -2.844850 2 Br fxyz
99 -1.842758 2 Br fxyy 101 1.842718 2 Br fxzz
109 1.243899 2 Br fxyy 111 -1.243938 2 Br fxzz
82 0.175015 2 Br dyz 88 -0.173495 2 Br dyz
29 -0.132200 1 Cd dyz 23 0.123006 1 Cd dyz
Vector 80 Occ=0.000000D+00 E= 1.718263D+00
MO Center= 1.6D+00, 2.9D-09, 5.8D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.735669 1 Cd s 100 3.619229 2 Br fxyz
52 3.006224 2 Br s 110 -2.440487 2 Br fxyz
99 2.356843 2 Br fxyy 101 -1.781736 2 Br fxzz
111 1.784184 2 Br fxzz 60 -1.126350 2 Br px
31 -1.097072 1 Cd dxx 87 -1.089027 2 Br dyy
Vector 81 Occ=0.000000D+00 E= 1.719368D+00
MO Center= 1.3D+00, 1.8D-09, 3.3D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.299970 1 Cd s 52 14.592035 2 Br s
31 -5.554153 1 Cd dxx 60 -5.533836 2 Br px
34 -5.081724 1 Cd dyy 36 -5.087111 1 Cd dzz
87 -4.947000 2 Br dyy 89 -4.917854 2 Br dzz
51 -4.332947 2 Br s 57 -3.161803 2 Br px
Vector 82 Occ=0.000000D+00 E= 1.721546D+00
MO Center= 1.6D+00, -2.9D-10, -2.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.040843 2 Br fyzz 114 -2.057261 2 Br fyzz
103 1.623399 2 Br fyyz 113 -1.057109 2 Br fyyz
102 -1.009203 2 Br fyyy 112 0.665648 2 Br fyyy
105 -0.552830 2 Br fzzz 115 0.406003 2 Br fzzz
98 0.089895 2 Br fxxz 62 -0.053609 2 Br pz
Vector 83 Occ=0.000000D+00 E= 1.722291D+00
MO Center= 1.6D+00, -8.2D-10, -3.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.013070 2 Br fyyz 113 -1.998360 2 Br fyyz
104 -1.668405 2 Br fyzz 114 1.194853 2 Br fyzz
105 -1.024921 2 Br fzzz 115 0.716571 2 Br fzzz
102 0.501348 2 Br fyyy 97 0.280920 2 Br fxxy
112 -0.263975 2 Br fyyy 107 -0.152760 2 Br fxxy
Vector 84 Occ=0.000000D+00 E= 1.771377D+00
MO Center= 1.7D+00, 1.9D-10, -5.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.980966 2 Br fxxz 108 -2.846315 2 Br fxxz
62 1.227085 2 Br pz 103 -1.209127 2 Br fyyz
105 -1.157932 2 Br fzzz 97 -1.119568 2 Br fxxy
107 1.068997 2 Br fxxy 59 0.707030 2 Br pz
86 -0.706963 2 Br dxz 80 0.597706 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 1.776079D+00
MO Center= 1.7D+00, -1.6D-09, -5.8D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.937742 2 Br fxxy 107 -2.890701 2 Br fxxy
61 1.381030 2 Br py 102 -1.250599 2 Br fyyy
98 1.103334 2 Br fxxz 108 -1.085667 2 Br fxxz
104 -1.079153 2 Br fyzz 58 0.799060 2 Br py
103 -0.692944 2 Br fyyz 85 -0.683490 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 1.875976D+00
MO Center= 1.4D+00, -6.5D-10, -6.6D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.752622 1 Cd s 52 -5.079177 2 Br s
34 -3.700824 1 Cd dyy 36 -3.701263 1 Cd dzz
60 -3.211437 2 Br px 99 3.091911 2 Br fxyy
101 3.008489 2 Br fxzz 31 -2.452470 1 Cd dxx
25 -2.158842 1 Cd dxx 106 2.146090 2 Br fxxx
Vector 87 Occ=0.000000D+00 E= 1.913267D+00
MO Center= 1.3D-01, -2.5D-08, -2.5D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.432948 1 Cd s 34 -14.615805 1 Cd dyy
36 -14.615750 1 Cd dzz 31 -14.009005 1 Cd dxx
52 12.450327 2 Br s 60 -11.285817 2 Br px
28 -7.428498 1 Cd dyy 30 -7.429912 1 Cd dzz
25 -7.358470 1 Cd dxx 57 -6.476411 2 Br px
Vector 88 Occ=0.000000D+00 E= 2.026862D+00
MO Center= 1.4D+00, -5.5D-09, 1.5D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.499329 2 Br pz 59 13.474701 2 Br pz
61 -8.831743 2 Br py 65 -7.900456 2 Br pz
113 -7.578758 2 Br fyyz 115 -7.572762 2 Br fzzz
108 -7.461712 2 Br fxxz 98 -6.751926 2 Br fxxz
103 -6.537693 2 Br fyyz 105 -6.549428 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.029329D+00
MO Center= 1.4D+00, 3.4D-08, 1.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.385072 2 Br py 58 13.410575 2 Br py
62 8.788822 2 Br pz 64 -7.866468 2 Br py
112 -7.549526 2 Br fyyy 114 -7.533803 2 Br fyzz
107 -7.413868 2 Br fxxy 97 -6.741613 2 Br fxxy
102 -6.494686 2 Br fyyy 104 -6.523049 2 Br fyzz
Vector 90 Occ=0.000000D+00 E= 2.083848D+00
MO Center= 3.1D-01, -5.0D-08, -4.7D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.747003 1 Cd s 60 19.133888 2 Br px
52 11.641087 2 Br s 57 11.001151 2 Br px
31 -8.680844 1 Cd dxx 36 -8.216324 1 Cd dzz
34 -8.096378 1 Cd dyy 111 -6.996878 2 Br fxzz
109 -6.958336 2 Br fxyy 63 -6.576182 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.086105D+00
MO Center= -1.2D+00, -8.8D-10, -1.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.186983 1 Cd dyz 23 -1.483502 1 Cd dyz
35 -1.055931 1 Cd dyz 28 -0.956139 1 Cd dyy
30 0.955994 1 Cd dzz 22 0.648514 1 Cd dyy
24 -0.648548 1 Cd dzz 34 0.461486 1 Cd dyy
36 -0.461740 1 Cd dzz 110 -0.433542 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.086173D+00
MO Center= -1.2D+00, 4.6D-10, -9.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.615343 1 Cd s 60 2.197748 2 Br px
29 1.899572 1 Cd dyz 30 -1.613640 1 Cd dzz
34 -1.453208 1 Cd dyy 52 1.315935 2 Br s
23 -1.288496 1 Cd dyz 57 1.263303 2 Br px
109 -1.020121 2 Br fxyy 31 -0.986524 1 Cd dxx
Vector 93 Occ=0.000000D+00 E= 2.170156D+00
MO Center= -1.0D+00, 4.5D-09, 1.8D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.255286 2 Br py 58 3.594845 2 Br py
26 2.757860 1 Cd dxy 62 2.349049 2 Br pz
112 -2.255267 2 Br fyyy 114 -2.252206 2 Br fyzz
64 -2.153460 2 Br py 97 -2.015608 2 Br fxxy
20 -1.788776 1 Cd dxy 102 -1.664607 2 Br fyyy
Vector 94 Occ=0.000000D+00 E= 2.170633D+00
MO Center= -1.0D+00, -6.0D-10, 2.2D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.117682 2 Br pz 59 3.515790 2 Br pz
27 2.762446 1 Cd dxz 61 -2.297323 2 Br py
113 -2.208294 2 Br fyyz 115 -2.207200 2 Br fzzz
65 -2.106399 2 Br pz 98 -1.971029 2 Br fxxz
21 -1.791769 1 Cd dxz 103 -1.628912 2 Br fyyz
Vector 95 Occ=0.000000D+00 E= 2.361154D+00
MO Center= -1.2D+00, 1.6D-10, 1.1D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.060412 1 Cd fyyz 45 -1.173203 1 Cd fyzz
46 -0.685256 1 Cd fzzz 43 0.395534 1 Cd fyyy
Vector 96 Occ=0.000000D+00 E= 2.361154D+00
MO Center= -1.2D+00, -2.9D-11, 4.9D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.058112 1 Cd fyzz 44 1.179855 1 Cd fyyz
43 -0.687558 1 Cd fyyy 46 -0.388883 1 Cd fzzz
Vector 97 Occ=0.000000D+00 E= 2.362490D+00
MO Center= -1.2D+00, 1.2D-10, 4.0D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.829531 1 Cd fxyz 40 -1.321568 1 Cd fxyy
42 1.321290 1 Cd fxzz 100 -0.102384 2 Br fxyz
110 0.098641 2 Br fxyz 101 -0.050252 2 Br fxzz
109 -0.048947 2 Br fxyy 99 0.045410 2 Br fxyy
111 0.043206 2 Br fxzz 29 -0.028548 1 Cd dyz
Vector 98 Occ=0.000000D+00 E= 2.362490D+00
MO Center= -1.2D+00, 5.0D-10, 2.6D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.642220 1 Cd fxyz 40 1.418610 1 Cd fxyy
42 -1.410141 1 Cd fxzz 5 -0.375972 1 Cd s
60 -0.242377 2 Br px 57 -0.137963 2 Br px
109 0.136634 2 Br fxyy 101 0.124941 2 Br fxzz
34 0.122455 1 Cd dyy 36 0.103538 1 Cd dzz
Vector 99 Occ=0.000000D+00 E= 2.365768D+00
MO Center= -6.1D-01, -3.4D-09, -3.2D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.860669 1 Cd s 60 11.259138 2 Br px
57 6.413456 2 Br px 34 -5.053408 1 Cd dyy
36 -5.054425 1 Cd dzz 111 -3.960429 2 Br fxzz
25 -3.939030 1 Cd dxx 109 -3.957172 2 Br fxyy
106 -3.843061 2 Br fxxx 63 -3.791800 2 Br px
Vector 100 Occ=0.000000D+00 E= 2.378701D+00
MO Center= -1.2D+00, 1.5D-08, 5.9D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.269115 1 Cd fxxy 61 1.569990 2 Br py
107 -0.967198 2 Br fxxy 58 0.915035 2 Br py
39 0.852201 1 Cd fxxz 62 0.589636 2 Br pz
45 -0.570979 1 Cd fyzz 64 -0.566319 2 Br py
43 -0.562385 1 Cd fyyy 102 -0.493617 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.379014D+00
MO Center= -1.2D+00, -2.5D-09, 6.7D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.269274 1 Cd fxxz 62 1.582335 2 Br pz
108 -0.969162 2 Br fxxz 59 0.921680 2 Br pz
38 -0.852260 1 Cd fxxy 61 -0.594267 2 Br py
46 -0.566664 1 Cd fzzz 65 -0.569317 2 Br pz
44 -0.558201 1 Cd fyyz 103 -0.497551 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.474126D+00
MO Center= -8.3D-01, 8.1D-10, 8.1D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.513422 2 Br px 52 5.918535 2 Br s
57 4.291588 2 Br px 106 -3.151053 2 Br fxxx
99 -2.519776 2 Br fxyy 101 -2.519702 2 Br fxzz
63 -2.483797 2 Br px 51 -2.000843 2 Br s
87 -1.906938 2 Br dyy 89 -1.905471 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.544490D+00
MO Center= -1.2D+00, 3.4D-09, 3.4D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.607710 1 Cd s 4 16.984267 1 Cd s
3 -6.462565 1 Cd s 25 -6.188033 1 Cd dxx
52 6.075949 2 Br s 28 -5.934444 1 Cd dyy
30 -5.934784 1 Cd dzz 34 -5.854918 1 Cd dyy
36 -5.854728 1 Cd dzz 22 -5.418344 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 4.020776D+00
MO Center= 1.4D+00, 1.6D-09, 1.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.009130 2 Br px 51 -7.203375 2 Br s
49 6.391976 2 Br s 52 5.637227 2 Br s
5 -5.426371 1 Cd s 50 4.945163 2 Br s
57 4.270236 2 Br px 96 -2.952339 2 Br fxxx
99 -2.912998 2 Br fxyy 101 -2.910462 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 4.134247D+00
MO Center= 1.6D+00, 1.5D-10, -4.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.449321 2 Br pz 59 19.500214 2 Br pz
61 -13.694925 2 Br py 98 -13.161978 2 Br fxxz
103 -13.150122 2 Br fyyz 105 -13.146874 2 Br fzzz
108 -9.024856 2 Br fxxz 113 -9.051114 2 Br fyyz
115 -9.053226 2 Br fzzz 65 -8.444553 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.136527D+00
MO Center= 1.6D+00, -8.7D-10, -3.3D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.483332 2 Br py 58 19.521063 2 Br py
62 13.707714 2 Br pz 97 -13.166759 2 Br fxxy
102 -13.160569 2 Br fyyy 104 -13.154346 2 Br fyzz
107 -9.037141 2 Br fxxy 112 -9.060211 2 Br fyyy
114 -9.063806 2 Br fyzz 64 -8.458613 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.205408D+00
MO Center= 1.8D+00, -3.7D-10, -3.5D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 40.959896 2 Br px 57 21.982383 2 Br px
99 -14.647193 2 Br fxyy 101 -14.641419 2 Br fxzz
96 -14.559433 2 Br fxxx 106 -10.579014 2 Br fxxx
109 -10.424544 2 Br fxyy 111 -10.428395 2 Br fxzz
63 -9.718480 2 Br px 5 7.294358 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.180765D+00
MO Center= -1.2D+00, -1.2D-08, -4.6D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.194361 1 Cd fxxy 43 -2.188531 1 Cd fyyy
45 -2.188565 1 Cd fyzz 11 2.039122 1 Cd py
8 1.740501 1 Cd py 61 0.875376 2 Br py
39 -0.824156 1 Cd fxxz 44 -0.821923 1 Cd fyyz
46 -0.821986 1 Cd fzzz 14 -0.799442 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.181341D+00
MO Center= -1.2D+00, 2.1D-09, -5.6D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.194346 1 Cd fxxz 44 -2.188530 1 Cd fyyz
46 -2.188564 1 Cd fzzz 12 2.039251 1 Cd pz
9 1.740428 1 Cd pz 62 0.873861 2 Br pz
38 0.824151 1 Cd fxxy 43 0.821960 1 Cd fyyy
45 0.822023 1 Cd fyzz 15 -0.799495 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.350023D+00
MO Center= -1.2D+00, -7.0D-11, -6.8D-11, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.677693 1 Cd s 34 -2.539824 1 Cd dyy
36 -2.539768 1 Cd dzz 10 -2.525667 1 Cd px
37 2.401728 1 Cd fxxx 40 2.373988 1 Cd fxyy
42 2.374036 1 Cd fxzz 52 2.303555 2 Br s
31 -2.044447 1 Cd dxx 7 -1.787764 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.038072D+00
MO Center= 1.6D+00, -3.7D-10, -3.7D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.050917 2 Br s 52 41.783364 2 Br s
49 35.736796 2 Br s 51 -20.746214 2 Br s
84 -18.479290 2 Br dxx 87 -18.457230 2 Br dyy
89 -18.458463 2 Br dzz 78 -13.228082 2 Br dxx
81 -13.245840 2 Br dyy 83 -13.244565 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.052575D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.682695 1 Cd s 5 15.438255 1 Cd s
19 -15.369794 1 Cd dxx 22 -15.402720 1 Cd dyy
24 -15.402727 1 Cd dzz 2 -13.808317 1 Cd s
25 -5.586185 1 Cd dxx 28 -5.481783 1 Cd dyy
30 -5.481778 1 Cd dzz 3 4.162661 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.971313D+01
MO Center= -1.2D+00, -1.8D-10, -1.8D-10, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.483183 1 Cd s 2 -13.895370 1 Cd s
5 10.739867 1 Cd s 19 -10.589045 1 Cd dxx
22 -10.602822 1 Cd dyy 24 -10.602821 1 Cd dzz
3 6.528633 1 Cd s 1 4.387694 1 Cd s
25 -3.451887 1 Cd dxx 28 -3.403251 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738980D+01
MO Center= 1.6D+00, 1.1D-13, 1.1D-13, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.550490 2 Br s 72 -15.972842 2 Br dxx
75 -15.972575 2 Br dyy 77 -15.972561 2 Br dzz
48 15.303541 2 Br s 51 13.112799 2 Br s
50 5.220560 2 Br s 78 -4.088802 2 Br dxx
81 -4.090383 2 Br dyy 83 -4.090425 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190921D+02
MO Center= -1.2D+00, -1.6D-11, -1.6D-11, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.131280 1 Cd s 2 -6.040771 1 Cd s
19 -3.895086 1 Cd dxx 22 -3.899653 1 Cd dyy
24 -3.899653 1 Cd dzz 5 3.574409 1 Cd s
1 3.377224 1 Cd s 3 2.744045 1 Cd s
25 -1.190991 1 Cd dxx 28 -1.174707 1 Cd dyy
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 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 29 30
overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 37 36 39 38 40
overlap 0.996 0.988 0.998 0.995 1.000 0.915 0.999 0.999 0.998 0.913
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.984 1.000 0.997 0.991 0.994 0.998 0.999 0.995 1.000 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 56 53 57 54 55 58 60 61
overlap 0.992 0.999 0.958 0.999 0.992 0.963 1.000 0.991 0.998 0.996
alpha 61 62 63 64 65 66 67 68 69 70
beta 59 62 64 63 65 67 66 68 69 70
overlap 1.000 0.994 0.997 0.999 0.996 0.997 0.999 0.995 0.998 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 83 82
overlap 1.000 0.999 0.997 1.000 0.969 0.999 0.995 0.952 0.967 0.943
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 79 81 85 84 86 87 89 88 90
overlap 0.986 0.999 0.966 0.969 0.990 0.990 0.998 0.999 1.000 0.987
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 99 95 96 97 98 100
overlap 1.000 0.987 0.999 1.000 1.000 1.000 1.000 0.985 0.984 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
center of mass
--------------
x = -0.09656407 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1384.650279803919 0.000000000000
0.000000000000 0.000000000000 1384.650279803919
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.563361 -31.685949 -30.473432 61.596020
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 -17.010734 -241.660041 -219.566198 444.215506
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 -24.369831 -14.819000 -9.550831 0.000000
2 0 1 1 0.594272 -0.080035 0.674306 0.000000
2 0 0 2 -25.728919 -14.635962 -11.092957 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.335389 0.000000 0.000000 0.001177 -0.000000 -0.000000
2 Br 3.094394 0.000000 0.000000 -0.001177 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 2.17 |
----------------------------------------
| WALL | 0.24 | 2.37 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -2741.25521016 -1.4D-03 0.00118 0.00118 0.07887 0.13661 143.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.87332 -0.00118
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Time after variat. SCF: 144.6
Time prior to 1st pass: 144.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240128
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.5,diis 1 -2741.2552294041 -2.87D+03 6.70D-05 9.51D-05 146.9
6.93D-05 8.24D-05
d= 0,ls=0.5,diis 2 -2741.2552368551 -7.45D-06 2.36D-05 1.43D-06 149.0
1.77D-05 1.14D-06
d= 0,ls=0.5,diis 3 -2741.2552383891 -1.53D-06 1.12D-05 4.37D-07 151.1
7.11D-06 4.19D-07
d= 0,ls=0.5,diis 4 -2741.2552389682 -5.79D-07 7.81D-06 1.54D-07 153.2
4.29D-06 1.42D-07
Total DFT energy = -2741.255239218233
One electron energy = -4120.482072403259
Coulomb energy = 1357.222973321682
Exchange-Corr. energy = -106.047666461399
Nuclear repulsion energy = 128.051526324743
Numeric. integr. density = 53.999999931300
Total iterative time = 10.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813162D+02
MO Center= 1.6D+00, -3.1D-16, -1.5D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000677 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209971D+01
MO Center= 1.6D+00, -3.9D-13, -1.8D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968912 2 Br s 49 -0.061190 2 Br s
52 -0.040542 2 Br s 50 -0.032363 2 Br s
72 0.030766 2 Br dxx 75 0.030844 2 Br dyy
77 0.030748 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601781D+01
MO Center= 1.6D+00, 9.5D-14, 3.5D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936287 2 Br py 56 0.351649 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.601209D+01
MO Center= 1.6D+00, 2.6D-13, 1.1D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000205 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600995D+01
MO Center= 1.6D+00, -1.7D-14, 9.6D-15, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936286 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.685243D+00
MO Center= 1.6D+00, -5.4D-12, -2.6D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938196 2 Br s 51 0.062738 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.566671D+00
MO Center= 1.6D+00, -1.2D-12, -6.1D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940510 2 Br py 59 0.353235 2 Br pz
61 0.058536 2 Br py 64 0.036847 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.550794D+00
MO Center= 1.6D+00, 2.4D-12, 2.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007391 2 Br px 60 0.066201 2 Br px
63 0.036776 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.544732D+00
MO Center= 1.6D+00, -1.4D-12, -1.9D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939487 2 Br pz 58 -0.352851 2 Br py
62 0.055053 2 Br pz 65 0.035975 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.228667D+00
MO Center= -1.2D+00, 8.3D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934267 1 Cd s 2 -0.737929 1 Cd s
4 0.425843 1 Cd s 1 0.205817 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.778864D+00
MO Center= -1.2D+00, -1.3D-08, -4.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823392 1 Cd py 9 0.309247 1 Cd pz
11 0.149707 1 Cd py 12 0.056226 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.778343D+00
MO Center= -1.2D+00, 2.4D-09, -5.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823419 1 Cd pz 8 -0.309257 1 Cd py
12 0.149690 1 Cd pz 11 -0.056220 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.777398D+00
MO Center= -1.2D+00, 3.4D-10, 3.8D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.879166 1 Cd px 10 0.159446 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.768157D+00
MO Center= 1.6D+00, 1.8D-12, 9.6D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.870685 2 Br dyz 75 0.793199 2 Br dyy
72 -0.590688 2 Br dxx 77 -0.202422 2 Br dzz
82 0.078052 2 Br dyz 81 0.071032 2 Br dyy
78 -0.053021 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.765361D+00
MO Center= 1.6D+00, 1.8D-12, 1.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.565811 2 Br dxy 74 0.588085 2 Br dxz
79 0.139557 2 Br dxy 80 0.052415 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.760808D+00
MO Center= 1.6D+00, 6.9D-13, 2.4D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.259407 2 Br dyz 75 -0.550685 2 Br dyy
77 0.550685 2 Br dzz 82 0.111409 2 Br dyz
81 -0.048714 2 Br dyy 83 0.048714 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.748883D+00
MO Center= 1.6D+00, 7.8D-13, 9.4D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567358 2 Br dxz 73 -0.588666 2 Br dxy
80 0.135720 2 Br dxz 79 -0.050973 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.748536D+00
MO Center= 1.6D+00, 7.5D-13, 6.0D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.764552 2 Br dxx 77 -0.767853 2 Br dzz
76 0.674394 2 Br dyz 83 -0.066634 2 Br dzz
78 0.066048 2 Br dxx 82 0.058415 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.574245D-01
MO Center= 1.6D+00, 4.8D-11, 4.8D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.635942 2 Br s 52 0.406256 2 Br s
51 0.270474 2 Br s 5 0.082031 1 Cd s
53 0.052734 2 Br s 89 -0.050181 2 Br dzz
84 -0.038831 2 Br dxx 49 -0.038569 2 Br s
93 -0.037386 2 Br dyy 95 -0.037082 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-6.992973D-01
MO Center= -1.2D+00, 1.8D-10, -2.9D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.632248 1 Cd dxx 25 0.362791 1 Cd dxx
22 -0.358281 1 Cd dyy 24 -0.277779 1 Cd dzz
28 -0.207078 1 Cd dyy 31 0.162289 1 Cd dxx
30 -0.160737 1 Cd dzz 34 -0.091729 1 Cd dyy
36 -0.071436 1 Cd dzz 23 -0.070400 1 Cd dyz
Vector 21 Occ=1.000000D+00 E=-6.980985D-01
MO Center= -1.2D+00, -4.1D-09, -2.5D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.042743 1 Cd dxy 26 0.600124 1 Cd dxy
21 0.391631 1 Cd dxz 32 0.264579 1 Cd dxy
27 0.225393 1 Cd dxz 33 0.099370 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.974506D-01
MO Center= -1.2D+00, -5.2D-09, -1.3D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.841791 1 Cd dyz 29 0.484325 1 Cd dyz
22 -0.367815 1 Cd dyy 24 0.367793 1 Cd dzz
28 -0.211622 1 Cd dyy 30 0.211610 1 Cd dzz
35 0.211870 1 Cd dyz 34 -0.092575 1 Cd dyy
36 0.092570 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.974343D-01
MO Center= -1.2D+00, 2.1D-09, 1.9D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.732230 1 Cd dyz 24 -0.449417 1 Cd dzz
29 0.421286 1 Cd dyz 22 0.388513 1 Cd dyy
30 -0.258682 1 Cd dzz 28 0.223418 1 Cd dyy
35 0.184295 1 Cd dyz 36 -0.113366 1 Cd dzz
34 0.097533 1 Cd dyy 19 0.060748 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.973256D-01
MO Center= -1.2D+00, 5.1D-09, 1.6D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.043862 1 Cd dxz 27 0.600727 1 Cd dxz
20 -0.392051 1 Cd dxy 33 0.264136 1 Cd dxz
26 -0.225620 1 Cd dxy 32 -0.099203 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.508904D-01
MO Center= 1.6D+00, -4.7D-10, -1.8D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.368099 2 Br py 64 0.362715 2 Br py
67 0.181582 2 Br py 62 0.138251 2 Br pz
65 0.136228 2 Br pz 58 -0.123527 2 Br py
107 0.083827 2 Br fxxy 102 0.076742 2 Br fyyy
20 -0.075670 1 Cd dxy 112 0.074198 2 Br fyyy
Vector 26 Occ=1.000000D+00 E=-5.412476D-01
MO Center= 1.1D+00, -2.9D-09, -3.3D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.485846 1 Cd s 63 -0.332062 2 Br px
60 -0.323224 2 Br px 3 -0.194019 1 Cd s
4 -0.177469 1 Cd s 66 -0.154555 2 Br px
2 0.121844 1 Cd s 57 0.119626 2 Br px
19 -0.092461 1 Cd dxx 106 -0.085447 2 Br fxxx
Vector 27 Occ=1.000000D+00 E=-5.026499D-01
MO Center= 1.6D+00, -3.5D-11, 8.8D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.380710 2 Br pz 65 0.351952 2 Br pz
68 0.206794 2 Br pz 61 -0.142986 2 Br py
64 -0.132186 2 Br py 59 -0.111647 2 Br pz
108 0.086225 2 Br fxxz 67 -0.077667 2 Br py
113 0.073046 2 Br fyyz 103 0.068199 2 Br fyyz
Vector 28 Occ=1.000000D+00 E=-4.300961D-01
MO Center= -9.7D-01, 1.7D-08, 1.7D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.189598 1 Cd s 3 -0.437243 1 Cd s
4 -0.383561 1 Cd s 6 0.271611 1 Cd s
2 0.262291 1 Cd s 63 0.189869 2 Br px
60 0.162765 2 Br px 31 -0.102150 1 Cd dxx
36 -0.102231 1 Cd dzz 66 0.102569 2 Br px
Vector 29 Occ=0.000000D+00 E=-2.520656D-01
MO Center= -1.1D+00, -2.2D-08, -7.4D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.540726 1 Cd py 17 0.488091 1 Cd py
8 -0.249855 1 Cd py 15 0.203085 1 Cd pz
18 0.183316 1 Cd pz 91 -0.098590 2 Br dxy
9 -0.093840 1 Cd pz 85 -0.075973 2 Br dxy
64 -0.060994 2 Br py 61 -0.053919 2 Br py
Vector 30 Occ=0.000000D+00 E=-2.487674D-01
MO Center= -1.2D+00, 5.1D-09, -9.8D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.544758 1 Cd pz 18 0.496670 1 Cd pz
9 -0.251257 1 Cd pz 14 -0.204599 1 Cd py
17 -0.186539 1 Cd py 8 0.094367 1 Cd py
92 -0.077423 2 Br dxz 62 -0.068189 2 Br pz
86 -0.065376 2 Br dxz 65 -0.059366 2 Br pz
Vector 31 Occ=0.000000D+00 E=-2.187921D-01
MO Center= -1.0D+00, 4.2D-09, 3.9D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.700046 1 Cd px 13 0.589804 1 Cd px
7 -0.259997 1 Cd px 66 0.229806 2 Br px
6 0.195882 1 Cd s 52 -0.168959 2 Br s
50 -0.166328 2 Br s 60 0.151577 2 Br px
51 -0.126707 2 Br s 63 0.111715 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.381640D-01
MO Center= 1.1D+00, 6.0D-09, 6.0D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.638951 2 Br s 5 -1.546630 1 Cd s
90 -0.605390 2 Br dxx 51 -0.471525 2 Br s
95 -0.427317 2 Br dzz 84 -0.421231 2 Br dxx
16 -0.388375 1 Cd px 93 -0.325416 2 Br dyy
52 0.318979 2 Br s 69 -0.316350 2 Br px
Vector 33 Occ=0.000000D+00 E=-9.128346D-02
MO Center= 2.0D+00, -4.9D-08, -1.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.137708 2 Br py 71 0.427300 2 Br pz
61 -0.344953 2 Br py 67 -0.237276 2 Br py
17 -0.203055 1 Cd py 14 -0.171345 1 Cd py
91 0.133558 2 Br dxy 62 -0.129558 2 Br pz
85 0.112504 2 Br dxy 58 -0.093416 2 Br py
Vector 34 Occ=0.000000D+00 E=-9.005557D-02
MO Center= 2.5D+00, 4.7D-08, 1.8D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.304947 1 Cd s 69 1.192645 2 Br px
66 -0.599008 2 Br px 60 -0.469107 2 Br px
90 0.394250 2 Br dxx 6 -0.279795 1 Cd s
16 -0.256823 1 Cd px 52 -0.235513 2 Br s
109 0.230935 2 Br fxyy 111 0.217219 2 Br fxzz
Vector 35 Occ=0.000000D+00 E=-8.389911D-02
MO Center= 2.0D+00, -5.2D-10, -8.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.186749 2 Br pz 70 -0.445718 2 Br py
62 -0.410759 2 Br pz 68 -0.340651 2 Br pz
18 -0.206015 1 Cd pz 15 -0.179311 1 Cd pz
61 0.154272 2 Br py 59 -0.130933 2 Br pz
67 0.127941 2 Br py 113 0.125170 2 Br fyyz
Vector 36 Occ=0.000000D+00 E=-5.791885D-02
MO Center= 1.3D+00, 1.7D-08, 6.8D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.495165 1 Cd s 94 0.902594 2 Br dyz
93 0.712524 2 Br dyy 6 -0.565785 1 Cd s
53 -0.323181 2 Br s 95 -0.319587 2 Br dzz
36 -0.292751 1 Cd dzz 52 -0.248732 2 Br s
31 -0.242309 1 Cd dxx 87 0.215966 2 Br dyy
Vector 37 Occ=0.000000D+00 E=-5.727324D-02
MO Center= 1.6D+00, 2.5D-09, -1.3D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.088912 2 Br dyz 93 -0.476134 2 Br dyy
95 0.476133 2 Br dzz 88 0.184797 2 Br dyz
82 0.183015 2 Br dyz 76 -0.163275 2 Br dyz
35 0.106123 1 Cd dyz 110 -0.098307 2 Br fxyz
87 -0.080804 2 Br dyy 89 0.080803 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-5.337880D-02
MO Center= 7.4D-01, 1.9D-08, 9.5D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.354064 2 Br dxy 17 0.561599 1 Cd py
92 0.508557 2 Br dxz 67 -0.352704 2 Br py
85 0.244051 2 Br dxy 70 -0.231639 2 Br py
79 0.219007 2 Br dxy 18 0.210924 1 Cd pz
61 -0.208007 2 Br py 114 0.207683 2 Br fyzz
Vector 39 Occ=0.000000D+00 E=-3.780088D-02
MO Center= 6.9D-01, -3.1D-07, 8.3D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.397448 2 Br dxz 18 0.613796 1 Cd pz
91 -0.524851 2 Br dxy 68 -0.382083 2 Br pz
62 -0.247936 2 Br pz 17 -0.230529 1 Cd py
115 0.230561 2 Br fzzz 33 -0.227490 1 Cd dxz
113 0.228366 2 Br fyyz 71 -0.213316 2 Br pz
Vector 40 Occ=0.000000D+00 E=-3.763020D-02
MO Center= -9.1D-01, 3.0D-07, -8.2D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.479414 1 Cd s 6 -2.262542 1 Cd s
53 0.998918 2 Br s 34 -0.754453 1 Cd dyy
36 -0.716818 1 Cd dzz 31 -0.709538 1 Cd dxx
13 -0.586267 1 Cd px 30 -0.507201 1 Cd dzz
25 -0.495988 1 Cd dxx 28 -0.489019 1 Cd dyy
Vector 41 Occ=0.000000D+00 E=-9.214199D-04
MO Center= -1.1D-01, 1.2D-08, 6.3D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.032779 1 Cd s 16 2.754967 1 Cd px
53 -2.384222 2 Br s 52 1.879255 2 Br s
69 1.783678 2 Br px 66 1.643951 2 Br px
90 -1.193024 2 Br dxx 5 -1.029338 1 Cd s
60 0.687060 2 Br px 109 -0.672997 2 Br fxyy
Vector 42 Occ=0.000000D+00 E= 2.332645D-02
MO Center= -1.0D+00, -3.7D-08, -1.4D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325447 1 Cd py 17 -1.283992 1 Cd py
67 0.774500 2 Br py 61 0.644306 2 Br py
15 0.497809 1 Cd pz 18 -0.482239 1 Cd pz
112 -0.443953 2 Br fyyy 114 -0.445643 2 Br fyzz
58 0.400983 2 Br py 107 -0.328902 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 2.673067D-02
MO Center= -9.7D-01, 6.0D-09, -1.5D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.335286 1 Cd pz 18 -1.277276 1 Cd pz
68 0.662457 2 Br pz 62 0.574155 2 Br pz
14 -0.501504 1 Cd py 17 0.479717 1 Cd py
113 -0.393676 2 Br fyyz 115 -0.394799 2 Br fzzz
59 0.358134 2 Br pz 108 -0.288274 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 7.288838D-02
MO Center= 1.3D+00, 6.0D-10, 2.4D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.154431 2 Br s 6 -3.513102 1 Cd s
69 -2.333020 2 Br px 95 -2.310415 2 Br dzz
93 -2.213498 2 Br dyy 52 1.765875 2 Br s
90 -1.159973 2 Br dxx 87 -1.123870 2 Br dyy
89 -1.092062 2 Br dzz 51 -1.065135 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.017025D-01
MO Center= 2.4D+00, -3.5D-09, -1.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.802916 2 Br s 52 2.958896 2 Br s
66 -2.347326 2 Br px 90 -2.078082 2 Br dxx
60 -1.805464 2 Br px 93 -1.651313 2 Br dyy
95 -1.648603 2 Br dzz 106 1.224691 2 Br fxxx
109 1.217023 2 Br fxyy 111 1.220760 2 Br fxzz
Vector 46 Occ=0.000000D+00 E= 1.160960D-01
MO Center= 1.8D+00, -3.6D-09, -1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.423355 2 Br py 61 2.399029 2 Br py
107 -1.725723 2 Br fxxy 114 -1.704241 2 Br fyzz
112 -1.687619 2 Br fyyy 70 -1.531881 2 Br py
58 1.491767 2 Br py 68 1.285744 2 Br pz
64 -1.209955 2 Br py 102 -0.965169 2 Br fyyy
Vector 47 Occ=0.000000D+00 E= 1.281857D-01
MO Center= 1.8D+00, 1.3D-09, -2.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.494700 2 Br pz 62 2.510941 2 Br pz
108 -1.786998 2 Br fxxz 115 -1.776778 2 Br fzzz
113 -1.759523 2 Br fyyz 59 1.558047 2 Br pz
71 -1.505557 2 Br pz 67 -1.312539 2 Br py
65 -1.254304 2 Br pz 103 -1.006392 2 Br fyyz
Vector 48 Occ=0.000000D+00 E= 1.762070D-01
MO Center= 6.4D-01, -2.1D-08, -2.2D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.920472 2 Br px 60 2.234248 2 Br px
106 -1.887925 2 Br fxxx 111 -1.734426 2 Br fxzz
109 -1.653334 2 Br fxyy 13 1.534779 1 Cd px
90 -1.486479 2 Br dxx 57 1.348784 2 Br px
5 -1.140537 1 Cd s 63 -1.124762 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.106643D-01
MO Center= -1.0D+00, -1.7D-09, -2.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.451231 1 Cd dyz 34 -0.635101 1 Cd dyy
36 0.635071 1 Cd dzz 29 -0.501468 1 Cd dyz
23 -0.386292 1 Cd dyz 110 -0.381020 2 Br fxyz
88 -0.328851 2 Br dyz 28 0.219450 1 Cd dyy
30 -0.219454 1 Cd dzz 22 0.169050 1 Cd dyy
Vector 50 Occ=0.000000D+00 E= 2.108570D-01
MO Center= -1.0D+00, -2.0D-09, -1.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.268771 1 Cd dyz 34 0.760330 1 Cd dyy
36 -0.689299 1 Cd dzz 29 -0.438317 1 Cd dyz
23 -0.337673 1 Cd dyz 110 -0.329268 2 Br fxyz
88 -0.284501 2 Br dyz 109 -0.279011 2 Br fxyy
30 0.255041 1 Cd dzz 28 -0.245757 1 Cd dyy
Vector 51 Occ=0.000000D+00 E= 2.839149D-01
MO Center= -4.0D-01, -4.6D-09, -1.8D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.748050 1 Cd dxy 107 0.889408 2 Br fxxy
67 -0.801198 2 Br py 33 0.656530 1 Cd dxz
26 -0.551089 1 Cd dxy 85 0.529058 2 Br dxy
20 -0.452184 1 Cd dxy 61 -0.358725 2 Br py
108 0.334043 2 Br fxxz 68 -0.300913 2 Br pz
Vector 52 Occ=0.000000D+00 E= 2.924519D-01
MO Center= -4.5D-01, -3.5D-10, -7.6D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.806704 1 Cd dxz 108 0.928729 2 Br fxxz
68 -0.859947 2 Br pz 32 -0.678559 1 Cd dxy
27 -0.561756 1 Cd dxz 21 -0.456884 1 Cd dxz
92 0.446408 2 Br dxz 62 -0.427548 2 Br pz
86 0.363229 2 Br dxz 107 -0.348810 2 Br fxxy
Vector 53 Occ=0.000000D+00 E= 3.337063D-01
MO Center= 1.5D+00, 4.6D-10, 1.1D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.569446 2 Br s 6 -1.339649 1 Cd s
88 1.314417 2 Br dyz 94 -1.196689 2 Br dyz
93 -1.112789 2 Br dyy 87 0.950749 2 Br dyy
90 0.748989 2 Br dxx 16 -0.712882 1 Cd px
66 -0.683360 2 Br px 69 -0.609921 2 Br px
Vector 54 Occ=0.000000D+00 E= 3.364701D-01
MO Center= 1.6D+00, 5.6D-10, 8.8D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.611854 2 Br dyz 94 -1.463161 2 Br dyz
87 -0.704813 2 Br dyy 89 0.704811 2 Br dzz
93 0.639800 2 Br dyy 95 -0.639787 2 Br dzz
35 0.363179 1 Cd dyz 76 -0.258384 2 Br dyz
110 -0.218228 2 Br fxyz 34 -0.158808 1 Cd dyy
Vector 55 Occ=0.000000D+00 E= 3.437918D-01
MO Center= 1.6D+00, -1.2D-09, -2.9D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.185803 2 Br dxy 85 1.995589 2 Br dxy
92 -0.820941 2 Br dxz 86 0.749501 2 Br dxz
107 -0.728098 2 Br fxxy 32 -0.528282 1 Cd dxy
17 -0.395942 1 Cd py 61 0.300780 2 Br py
73 -0.290548 2 Br dxy 108 -0.273458 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 3.574589D-01
MO Center= 8.5D-01, 1.4D-11, -2.7D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.560405 1 Cd s 53 -3.347644 2 Br s
52 2.675794 2 Br s 90 -2.254628 2 Br dxx
66 2.151163 2 Br px 16 1.980535 1 Cd px
69 1.420588 2 Br px 31 1.238854 1 Cd dxx
89 -1.114062 2 Br dzz 5 -0.875166 1 Cd s
Vector 57 Occ=0.000000D+00 E= 3.661296D-01
MO Center= 1.7D+00, -3.4D-10, 5.2D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.131611 2 Br dxz 86 2.057754 2 Br dxz
91 0.800587 2 Br dxy 85 -0.772848 2 Br dxy
108 -0.665465 2 Br fxxz 33 -0.394515 1 Cd dxz
18 -0.363378 1 Cd pz 74 -0.301696 2 Br dxz
62 0.299720 2 Br pz 107 0.249935 2 Br fxxy
Vector 58 Occ=0.000000D+00 E= 4.652648D-01
MO Center= 4.3D-01, 6.5D-09, 7.4D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.584448 2 Br s 5 -4.140909 1 Cd s
84 -2.283499 2 Br dxx 31 1.935740 1 Cd dxx
60 1.685375 2 Br px 95 -1.689400 2 Br dzz
66 1.632175 2 Br px 93 -1.585876 2 Br dyy
51 -1.570058 2 Br s 53 1.570617 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.099861D-01
MO Center= 1.6D+00, -4.7D-10, -2.0D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.177003 2 Br fyzz 113 1.346181 2 Br fyyz
112 -0.799708 2 Br fyyy 115 -0.251814 2 Br fzzz
104 -0.230285 2 Br fyzz 62 -0.202926 2 Br pz
68 -0.152119 2 Br pz 59 -0.099219 2 Br pz
105 0.097699 2 Br fzzz 33 0.085273 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 5.101029D-01
MO Center= 1.6D+00, -2.7D-10, -1.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.289514 2 Br fyyz 114 -1.045760 2 Br fyzz
115 -0.686728 2 Br fzzz 112 0.551983 2 Br fyyy
61 -0.207207 2 Br py 103 -0.183968 2 Br fyyz
104 0.173680 2 Br fyzz 67 -0.155644 2 Br py
58 -0.101638 2 Br py 105 0.092561 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.166900D-01
MO Center= 1.6D+00, 5.4D-10, 7.7D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.103002 2 Br fxyz 109 -1.357221 2 Br fxyy
111 1.357128 2 Br fxzz 35 0.326526 1 Cd dyz
100 -0.291101 2 Br fxyz 34 -0.142802 1 Cd dyy
36 0.142827 1 Cd dzz 99 0.127302 2 Br fxyy
101 -0.127339 2 Br fxzz 23 -0.084902 1 Cd dyz
Vector 62 Occ=0.000000D+00 E= 5.169686D-01
MO Center= 1.6D+00, 2.8D-10, -1.7D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.704116 2 Br fxyz 109 1.889359 2 Br fxyy
111 -1.201938 2 Br fxzz 52 -0.708411 2 Br s
5 0.495261 1 Cd s 66 -0.471570 2 Br px
60 -0.408611 2 Br px 90 0.291794 2 Br dxx
35 0.284506 1 Cd dyz 101 0.277667 2 Br fxzz
Vector 63 Occ=0.000000D+00 E= 6.134028D-01
MO Center= 1.1D+00, 1.3D-08, 5.1D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.113299 2 Br fxxy 61 -1.585585 2 Br py
32 -1.290580 1 Cd dxy 108 1.169288 2 Br fxxz
91 -1.025607 2 Br dxy 58 -0.829424 2 Br py
62 -0.595512 2 Br pz 33 -0.484714 1 Cd dxz
104 0.480626 2 Br fyzz 85 0.477667 2 Br dxy
Vector 64 Occ=0.000000D+00 E= 6.317912D-01
MO Center= 1.2D+00, -3.7D-09, 9.8D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.224160 2 Br fxxz 62 -1.752345 2 Br pz
33 -1.251704 1 Cd dxz 107 -1.210926 2 Br fxxy
92 -1.010625 2 Br dxz 59 -0.913793 2 Br pz
61 0.658145 2 Br py 105 0.527511 2 Br fzzz
103 0.510690 2 Br fyyz 86 0.481534 2 Br dxz
Vector 65 Occ=0.000000D+00 E= 6.651352D-01
MO Center= 1.7D+00, -3.7D-08, -3.5D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.529985 2 Br s 5 -7.367925 1 Cd s
51 -6.093095 2 Br s 53 5.684820 2 Br s
87 -4.707236 2 Br dyy 89 -4.711617 2 Br dzz
84 -4.543269 2 Br dxx 90 -4.555003 2 Br dxx
93 -4.209396 2 Br dyy 95 -4.212191 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 6.941590D-01
MO Center= 1.7D+00, 4.0D-08, 1.5D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.132147 2 Br py 114 -4.997516 2 Br fyzz
112 -4.954014 2 Br fyyy 58 4.782633 2 Br py
67 4.421083 2 Br py 107 -4.410257 2 Br fxxy
62 3.429815 2 Br pz 97 -2.638487 2 Br fxxy
102 -2.618452 2 Br fyyy 104 -2.630295 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 7.176509D-01
MO Center= 1.7D+00, -1.5D-08, 3.9D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.311812 2 Br pz 115 -5.018574 2 Br fzzz
113 -4.976989 2 Br fyyz 59 4.882757 2 Br pz
68 4.390569 2 Br pz 108 -4.405578 2 Br fxxz
61 -3.497296 2 Br py 98 -2.678698 2 Br fxxz
103 -2.659504 2 Br fyyz 105 -2.672614 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 7.185296D-01
MO Center= 1.6D+00, 7.8D-09, -2.6D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.013232 2 Br px 111 -5.738229 2 Br fxzz
109 -5.633437 2 Br fxyy 57 5.259909 2 Br px
106 -5.273638 2 Br fxxx 66 4.958414 2 Br px
99 -2.900436 2 Br fxyy 101 -2.910772 2 Br fxzz
96 -2.833306 2 Br fxxx 63 -2.717173 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.523643D-01
MO Center= -1.0D-01, 1.6D-08, 1.3D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.147972 2 Br s 4 3.335815 1 Cd s
6 -3.077153 1 Cd s 52 2.795006 2 Br s
93 -1.629249 2 Br dyy 95 -1.636481 2 Br dzz
66 -1.330815 2 Br px 111 1.220411 2 Br fxzz
109 1.118464 2 Br fxyy 51 -1.090263 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.727531D-01
MO Center= 1.3D-02, 8.7D-09, 8.7D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.520595 1 Cd s 4 -4.123354 1 Cd s
31 -4.102311 1 Cd dxx 66 -2.868060 2 Br px
90 2.153349 2 Br dxx 34 -2.111092 1 Cd dyy
36 -2.107453 1 Cd dzz 13 -1.962932 1 Cd px
111 1.881586 2 Br fxzz 109 1.799280 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 1.324290D+00
MO Center= 2.6D-01, 2.4D-08, 2.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 62.163656 1 Cd s 52 -44.915565 2 Br s
34 -17.014203 1 Cd dyy 36 -17.015163 1 Cd dzz
31 -16.917367 1 Cd dxx 51 13.274581 2 Br s
84 13.327386 2 Br dxx 87 12.879203 2 Br dyy
89 12.865580 2 Br dzz 28 -8.407578 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.544186D+00
MO Center= -3.8D-01, 9.9D-08, 7.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 59.100053 1 Cd s 52 45.501597 2 Br s
31 -16.724286 1 Cd dxx 34 -15.940641 1 Cd dyy
36 -15.939689 1 Cd dzz 51 -13.845876 2 Br s
87 -13.214699 2 Br dyy 89 -13.172978 2 Br dzz
84 -13.041877 2 Br dxx 53 8.462968 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.548235D+00
MO Center= -9.1D-01, -1.1D-07, -4.1D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.222017 1 Cd py 14 -1.425807 1 Cd py
8 -1.086875 1 Cd py 61 -0.888668 2 Br py
97 0.873800 2 Br fxxy 12 0.834543 1 Cd pz
79 -0.692155 2 Br dxy 85 0.663221 2 Br dxy
15 -0.535503 1 Cd pz 17 0.508467 1 Cd py
Vector 74 Occ=0.000000D+00 E= 1.552513D+00
MO Center= -1.0D+00, 1.5D-08, -3.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.284861 1 Cd pz 15 -1.473159 1 Cd pz
9 -1.115516 1 Cd pz 62 -0.864240 2 Br pz
11 -0.858146 1 Cd py 98 0.736637 2 Br fxxz
14 0.553288 1 Cd py 18 0.532763 1 Cd pz
80 -0.519774 2 Br dxz 59 -0.493996 2 Br pz
Vector 75 Occ=0.000000D+00 E= 1.625488D+00
MO Center= 1.6D+00, -1.6D-10, -1.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.395290 1 Cd s 52 1.925807 2 Br s
82 1.742549 2 Br dyz 88 -1.736749 2 Br dyz
87 -1.687888 2 Br dyy 81 1.091094 2 Br dyy
83 -0.901479 2 Br dzz 60 -0.885528 2 Br px
31 -0.752782 1 Cd dxx 94 0.713396 2 Br dyz
Vector 76 Occ=0.000000D+00 E= 1.628143D+00
MO Center= 1.6D+00, 9.7D-11, 6.9D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.042495 2 Br dyz 88 -2.034401 2 Br dyz
81 -0.893100 2 Br dyy 83 0.893105 2 Br dzz
87 0.889578 2 Br dyy 89 -0.889548 2 Br dzz
94 0.835487 2 Br dyz 76 -0.594441 2 Br dyz
100 -0.519870 2 Br fxyz 93 -0.365318 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.637476D+00
MO Center= 1.3D+00, -3.3D-10, 4.7D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.443099 2 Br dxy 79 2.390472 2 Br dxy
91 1.044455 2 Br dxy 86 -0.917577 2 Br dxz
80 0.897811 2 Br dxz 11 0.787628 1 Cd py
73 -0.689884 2 Br dxy 61 -0.620596 2 Br py
107 0.616030 2 Br fxxy 14 -0.537220 1 Cd py
Vector 78 Occ=0.000000D+00 E= 1.664719D+00
MO Center= 1.4D+00, -3.4D-10, -2.9D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.329773 2 Br dxz 80 2.298586 2 Br dxz
92 0.987847 2 Br dxz 85 0.875017 2 Br dxy
79 -0.863303 2 Br dxy 103 0.857847 2 Br fyyz
104 0.824968 2 Br fyzz 74 -0.663770 2 Br dxz
108 0.656570 2 Br fxxz 114 -0.634593 2 Br fyzz
Vector 79 Occ=0.000000D+00 E= 1.670615D+00
MO Center= 1.7D+00, -2.2D-10, 2.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.060339 2 Br fyyz 113 -2.062933 2 Br fyyz
104 -1.424183 2 Br fyzz 114 1.033654 2 Br fyzz
105 -0.928370 2 Br fzzz 102 0.718984 2 Br fyyy
115 0.656501 2 Br fzzz 97 -0.460778 2 Br fxxy
107 0.452138 2 Br fxxy 112 -0.427521 2 Br fyyy
Vector 80 Occ=0.000000D+00 E= 1.671669D+00
MO Center= 1.7D+00, 5.2D-10, 1.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.853217 2 Br fyzz 114 -1.942401 2 Br fyzz
103 1.573222 2 Br fyyz 113 -1.078814 2 Br fyyz
102 -0.967765 2 Br fyyy 86 0.874071 2 Br dxz
80 -0.849344 2 Br dxz 112 0.662116 2 Br fyyy
105 -0.479854 2 Br fzzz 92 -0.408005 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 1.676514D+00
MO Center= 1.7D+00, 7.6D-10, -4.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.647506 2 Br fxyz 99 2.475998 2 Br fxyy
110 -2.488021 2 Br fxyz 5 1.865158 1 Cd s
101 -1.695251 2 Br fxzz 109 -1.635060 2 Br fxyy
111 1.210214 2 Br fxzz 34 -0.506762 1 Cd dyy
36 -0.472939 1 Cd dzz 60 -0.452481 2 Br px
Vector 82 Occ=0.000000D+00 E= 1.678367D+00
MO Center= 1.7D+00, -4.0D-10, -5.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.202544 2 Br fxyz 110 -2.866388 2 Br fxyz
99 -1.837419 2 Br fxyy 101 1.837454 2 Br fxzz
109 1.253236 2 Br fxyy 111 -1.253249 2 Br fxzz
82 0.251335 2 Br dyz 88 -0.248319 2 Br dyz
29 -0.125191 1 Cd dyz 23 0.118712 1 Cd dyz
Vector 83 Occ=0.000000D+00 E= 1.698764D+00
MO Center= 1.2D+00, -1.2D-08, -8.2D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 20.368844 1 Cd s 52 14.819614 2 Br s
31 -5.840552 1 Cd dxx 34 -5.376493 1 Cd dyy
36 -5.381541 1 Cd dzz 89 -5.216445 2 Br dzz
60 -5.149241 2 Br px 87 -4.758956 2 Br dyy
51 -4.410706 2 Br s 57 -2.943344 2 Br px
Vector 84 Occ=0.000000D+00 E= 1.728417D+00
MO Center= 1.7D+00, 1.7D-08, 6.4D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.926586 2 Br fxxy 107 -2.803564 2 Br fxxy
104 -1.420361 2 Br fyzz 61 1.174788 2 Br py
98 1.099165 2 Br fxxz 102 -1.050501 2 Br fyyy
108 -1.052960 2 Br fxxz 85 -0.740781 2 Br dxy
58 0.671434 2 Br py 79 0.627612 2 Br dxy
Vector 85 Occ=0.000000D+00 E= 1.759275D+00
MO Center= 1.7D+00, -2.1D-09, 5.9D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.976116 2 Br fxxz 108 -2.789306 2 Br fxxz
105 -1.198374 2 Br fzzz 62 1.129042 2 Br pz
97 -1.117766 2 Br fxxy 107 1.047604 2 Br fxxy
103 -0.948452 2 Br fyyz 104 0.775546 2 Br fyzz
86 -0.730682 2 Br dxz 59 0.650775 2 Br pz
Vector 86 Occ=0.000000D+00 E= 1.849911D+00
MO Center= 1.5D+00, -3.5D-10, -5.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -6.372768 2 Br s 5 6.120413 1 Cd s
101 3.033928 2 Br fxzz 99 2.567527 2 Br fxyy
111 -2.216132 2 Br fxzz 60 -2.168326 2 Br px
84 1.953531 2 Br dxx 109 -1.906954 2 Br fxyy
51 1.826107 2 Br s 106 1.789594 2 Br fxxx
Vector 87 Occ=0.000000D+00 E= 1.893553D+00
MO Center= 5.7D-02, -7.0D-08, -7.3D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 55.017963 1 Cd s 34 -14.766511 1 Cd dyy
36 -14.768161 1 Cd dzz 31 -14.014260 1 Cd dxx
52 12.487192 2 Br s 60 -11.683714 2 Br px
25 -7.478768 1 Cd dxx 28 -7.495906 1 Cd dyy
30 -7.488273 1 Cd dzz 57 -6.703781 2 Br px
Vector 88 Occ=0.000000D+00 E= 1.992734D+00
MO Center= 1.5D+00, -8.5D-09, -2.9D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.617587 2 Br py 58 13.546098 2 Br py
62 8.870395 2 Br pz 64 -7.955010 2 Br py
112 -7.646198 2 Br fyyy 114 -7.653778 2 Br fyzz
107 -7.543519 2 Br fxxy 97 -6.741481 2 Br fxxy
102 -6.576316 2 Br fyyy 104 -6.557722 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.019404D+00
MO Center= 1.4D+00, 3.1D-09, -6.9D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.438635 2 Br pz 59 13.439862 2 Br pz
61 -8.803166 2 Br py 65 -7.880335 2 Br pz
113 -7.546509 2 Br fyyz 115 -7.553315 2 Br fzzz
108 -7.472315 2 Br fxxz 98 -6.703900 2 Br fxxz
103 -6.548527 2 Br fyyz 105 -6.530857 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.061913D+00
MO Center= 3.4D-01, 9.8D-08, 1.1D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 30.661517 1 Cd s 60 19.148156 2 Br px
52 11.281988 2 Br s 57 11.011209 2 Br px
31 -8.402334 1 Cd dxx 34 -7.869062 1 Cd dyy
36 -7.848972 1 Cd dzz 109 -6.998508 2 Br fxyy
111 -7.021332 2 Br fxzz 63 -6.583515 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.069147D+00
MO Center= -1.2D+00, -2.0D-09, -3.0D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.185898 1 Cd dyz 23 -1.486402 1 Cd dyz
35 -1.054289 1 Cd dyz 28 -0.955311 1 Cd dyy
30 0.955377 1 Cd dzz 22 0.649637 1 Cd dyy
24 -0.649622 1 Cd dzz 34 0.460834 1 Cd dyy
36 -0.460717 1 Cd dzz 110 -0.419381 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.069168D+00
MO Center= -1.2D+00, -3.2D-09, -1.8D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.910201 1 Cd dyz 23 -1.298911 1 Cd dyz
28 1.173145 1 Cd dyy 30 -1.012197 1 Cd dzz
35 -0.921368 1 Cd dyz 24 0.761948 1 Cd dzz
22 -0.724056 1 Cd dyy 36 0.669975 1 Cd dzz
5 -0.558177 1 Cd s 60 -0.388340 2 Br px
Vector 93 Occ=0.000000D+00 E= 2.151596D+00
MO Center= -1.1D+00, -4.4D-08, -1.6D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.310611 2 Br py 58 3.055460 2 Br py
26 2.779053 1 Cd dxy 62 1.994548 2 Br pz
112 -1.958281 2 Br fyyy 114 -1.960799 2 Br fyzz
64 -1.841758 2 Br py 20 -1.808527 1 Cd dxy
97 -1.749720 2 Br fxxy 32 -1.613220 1 Cd dxy
Vector 94 Occ=0.000000D+00 E= 2.154420D+00
MO Center= -1.0D+00, 8.1D-09, -2.1D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.382824 2 Br pz 59 3.668458 2 Br pz
27 2.750688 1 Cd dxz 61 -2.397250 2 Br py
113 -2.298157 2 Br fyyz 115 -2.301008 2 Br fzzz
65 -2.197103 2 Br pz 98 -2.072398 2 Br fxxz
21 -1.788731 1 Cd dxz 103 -1.701540 2 Br fyyz
Vector 95 Occ=0.000000D+00 E= 2.353194D+00
MO Center= -6.1D-01, -1.1D-07, -1.1D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.653537 1 Cd s 60 11.273456 2 Br px
57 6.429763 2 Br px 34 -4.995452 1 Cd dyy
36 -4.995214 1 Cd dzz 109 -4.028924 2 Br fxyy
111 -4.022358 2 Br fxzz 25 -3.900844 1 Cd dxx
63 -3.820118 2 Br px 106 -3.837006 2 Br fxxx
Vector 96 Occ=0.000000D+00 E= 2.359546D+00
MO Center= -1.2D+00, -1.4D-10, -9.6D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.085001 1 Cd fyyz 45 -1.129397 1 Cd fyzz
46 -0.693570 1 Cd fzzz 43 0.380326 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.359546D+00
MO Center= -1.2D+00, 6.1D-11, -3.2D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.082921 1 Cd fyzz 44 1.135027 1 Cd fyyz
43 -0.695655 1 Cd fyyy 46 -0.374698 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.360423D+00
MO Center= -1.2D+00, 1.6D-10, 4.9D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.652396 1 Cd fxyz 40 -1.410824 1 Cd fxyy
42 1.410205 1 Cd fxzz 100 -0.085776 2 Br fxyz
110 0.083492 2 Br fxyz 99 0.048228 2 Br fxyy
111 0.047531 2 Br fxzz 101 -0.043018 2 Br fxzz
109 -0.041279 2 Br fxyy
Vector 99 Occ=0.000000D+00 E= 2.360423D+00
MO Center= -1.2D+00, 4.2D-10, 1.8D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.820987 1 Cd fxyz 40 1.329329 1 Cd fxyy
42 -1.323008 1 Cd fxzz 5 0.098667 1 Cd s
60 0.091735 2 Br px 100 -0.091313 2 Br fxyz
110 0.088845 2 Br fxyz 111 -0.073676 2 Br fxzz
99 -0.069526 2 Br fxyy 57 0.052154 2 Br px
Vector 100 Occ=0.000000D+00 E= 2.374355D+00
MO Center= -1.2D+00, 1.0D-07, 3.7D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.274534 1 Cd fxxy 61 1.345133 2 Br py
107 -0.860358 2 Br fxxy 39 0.854267 1 Cd fxxz
58 0.786371 2 Br py 45 -0.571244 1 Cd fyzz
43 -0.563772 1 Cd fyyy 62 0.505204 2 Br pz
64 -0.491837 2 Br py 102 -0.421157 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.375249D+00
MO Center= -1.2D+00, -1.6D-08, 4.3D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.273017 1 Cd fxxz 62 1.499046 2 Br pz
108 -0.917186 2 Br fxxz 59 0.874304 2 Br pz
38 -0.853697 1 Cd fxxy 46 -0.566948 1 Cd fzzz
61 -0.563010 2 Br py 44 -0.559901 1 Cd fyyz
65 -0.542355 2 Br pz 103 -0.468235 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.466563D+00
MO Center= -8.6D-01, 9.8D-09, 9.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.351080 2 Br px 52 5.890967 2 Br s
57 4.203826 2 Br px 106 -3.068856 2 Br fxxx
63 -2.444273 2 Br px 99 -2.438705 2 Br fxyy
101 -2.449054 2 Br fxzz 51 -1.987392 2 Br s
87 -1.882795 2 Br dyy 89 -1.887687 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.526107D+00
MO Center= -1.3D+00, 1.8D-09, 1.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.325312 1 Cd s 4 17.037464 1 Cd s
3 -6.445370 1 Cd s 25 -6.152317 1 Cd dxx
52 6.104698 2 Br s 28 -5.896359 1 Cd dyy
30 -5.896723 1 Cd dzz 34 -5.783953 1 Cd dyy
36 -5.783738 1 Cd dzz 22 -5.420422 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 3.999021D+00
MO Center= 1.4D+00, 4.6D-09, 3.8D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.546577 2 Br px 51 7.209081 2 Br s
49 -6.389730 2 Br s 52 -5.608501 2 Br s
5 5.378692 1 Cd s 50 -4.927616 2 Br s
57 -4.023585 2 Br px 87 2.826197 2 Br dyy
89 2.826698 2 Br dzz 84 2.802975 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.087047D+00
MO Center= 1.7D+00, -4.6D-09, -1.7D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.589214 2 Br py 58 19.578450 2 Br py
62 13.742850 2 Br pz 97 -13.209602 2 Br fxxy
102 -13.181857 2 Br fyyy 104 -13.189693 2 Br fyzz
107 -9.064320 2 Br fxxy 112 -9.101604 2 Br fyyy
114 -9.097025 2 Br fyzz 64 -8.488943 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.124638D+00
MO Center= 1.7D+00, 5.6D-10, -1.5D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.469093 2 Br pz 59 19.510904 2 Br pz
61 -13.697749 2 Br py 98 -13.169946 2 Br fxxz
103 -13.146364 2 Br fyyz 105 -13.154327 2 Br fzzz
108 -9.029153 2 Br fxxz 113 -9.063479 2 Br fyyz
115 -9.058696 2 Br fzzz 65 -8.450134 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.189651D+00
MO Center= 1.8D+00, 2.7D-10, 2.8D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.058444 2 Br px 57 22.034511 2 Br px
101 -14.676335 2 Br fxzz 96 -14.603128 2 Br fxxx
99 -14.664060 2 Br fxyy 106 -10.588239 2 Br fxxx
109 -10.468738 2 Br fxyy 111 -10.461143 2 Br fxzz
63 -9.740837 2 Br px 5 7.323175 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.170658D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193412 1 Cd fxxy 43 -2.188256 1 Cd fyyy
45 -2.188286 1 Cd fyzz 11 2.034619 1 Cd py
8 1.742447 1 Cd py 61 0.861817 2 Br py
39 -0.823797 1 Cd fxxz 44 -0.821821 1 Cd fyyz
46 -0.821877 1 Cd fzzz 14 -0.796773 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.171375D+00
MO Center= -1.2D+00, 2.4D-09, -6.3D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193415 1 Cd fxxz 44 -2.188254 1 Cd fyyz
46 -2.188284 1 Cd fzzz 12 2.034798 1 Cd pz
9 1.742361 1 Cd pz 62 0.868722 2 Br pz
38 0.823798 1 Cd fxxy 43 0.821854 1 Cd fyyy
45 0.821910 1 Cd fyzz 15 -0.796910 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.340033D+00
MO Center= -1.2D+00, 4.5D-10, 4.6D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.578658 1 Cd s 10 -2.520562 1 Cd px
34 -2.514578 1 Cd dyy 36 -2.514506 1 Cd dzz
52 2.417953 2 Br s 37 2.400973 1 Cd fxxx
40 2.374531 1 Cd fxyy 42 2.374591 1 Cd fxzz
31 -2.023574 1 Cd dxx 7 -1.789978 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.007304D+00
MO Center= 1.6D+00, -2.7D-10, -2.7D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.038128 2 Br s 52 41.853523 2 Br s
49 35.725267 2 Br s 51 -20.765641 2 Br s
84 -18.494847 2 Br dxx 87 -18.479965 2 Br dyy
89 -18.477421 2 Br dzz 78 -13.230513 2 Br dxx
81 -13.241953 2 Br dyy 83 -13.244355 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.051274D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.660348 1 Cd s 19 -15.353923 1 Cd dxx
22 -15.387064 1 Cd dyy 24 -15.387063 1 Cd dzz
5 15.272831 1 Cd s 2 -13.797611 1 Cd s
25 -5.559313 1 Cd dxx 28 -5.455194 1 Cd dyy
30 -5.455201 1 Cd dzz 3 4.177970 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.970265D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.468125 1 Cd s 2 -13.885998 1 Cd s
5 10.650028 1 Cd s 19 -10.577771 1 Cd dxx
22 -10.591582 1 Cd dyy 24 -10.591581 1 Cd dzz
3 6.532419 1 Cd s 1 4.385679 1 Cd s
25 -3.437466 1 Cd dxx 28 -3.388955 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738737D+01
MO Center= 1.6D+00, 9.0D-14, 9.0D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.548583 2 Br s 72 -15.972704 2 Br dxx
75 -15.972466 2 Br dyy 77 -15.972469 2 Br dzz
48 15.302933 2 Br s 51 13.111627 2 Br s
50 5.218485 2 Br s 78 -4.088930 2 Br dxx
81 -4.090292 2 Br dyy 83 -4.090294 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190889D+02
MO Center= -1.2D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.125895 1 Cd s 2 -6.037063 1 Cd s
19 -3.891070 1 Cd dxx 22 -3.895647 1 Cd dyy
24 -3.895647 1 Cd dzz 5 3.544420 1 Cd s
1 3.376292 1 Cd s 3 2.744869 1 Cd s
25 -1.186168 1 Cd dxx 28 -1.169923 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813136D+02
MO Center= 1.6D+00, -2.9D-16, -1.3D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000675 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209839D+01
MO Center= 1.6D+00, -3.4D-13, -1.6D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968761 2 Br s 49 -0.061504 2 Br s
52 -0.040577 2 Br s 50 -0.032489 2 Br s
72 0.030907 2 Br dxx 75 0.030961 2 Br dyy
77 0.030893 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601355D+01
MO Center= 1.6D+00, 4.5D-15, 9.1D-16, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936290 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.601024D+01
MO Center= 1.6D+00, 3.1D-13, 9.5D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000207 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600882D+01
MO Center= 1.6D+00, -2.3D-14, 3.1D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936287 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.681666D+00
MO Center= 1.6D+00, -4.6D-12, -2.2D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938720 2 Br s 51 0.061885 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.559345D+00
MO Center= 1.6D+00, -1.3D-12, -5.9D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940698 2 Br py 59 0.353306 2 Br pz
61 0.057677 2 Br py 64 0.036007 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.547851D+00
MO Center= 1.6D+00, 2.4D-12, 2.4D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007283 2 Br px 60 0.065535 2 Br px
63 0.036553 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.542932D+00
MO Center= 1.6D+00, -1.1D-12, -1.7D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939547 2 Br pz 58 -0.352874 2 Br py
62 0.054903 2 Br pz 65 0.035789 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.227347D+00
MO Center= -1.2D+00, 8.2D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932415 1 Cd s 2 -0.736014 1 Cd s
4 0.422033 1 Cd s 1 0.205412 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.776709D+00
MO Center= -1.2D+00, -1.3D-08, -4.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823919 1 Cd py 9 0.309444 1 Cd pz
11 0.147525 1 Cd py 12 0.055407 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.776316D+00
MO Center= -1.2D+00, 2.4D-09, -6.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823970 1 Cd pz 8 -0.309463 1 Cd py
12 0.147493 1 Cd pz 11 -0.055395 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.775849D+00
MO Center= -1.2D+00, 4.3D-10, 5.5D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.880433 1 Cd px 10 0.156802 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.759760D+00
MO Center= 1.6D+00, 1.6D-12, 9.0D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.857248 2 Br dyz 75 0.794477 2 Br dyy
72 -0.608440 2 Br dxx 77 -0.185778 2 Br dzz
82 0.072979 2 Br dyz 81 0.065540 2 Br dyy
78 -0.054283 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.758220D+00
MO Center= 1.6D+00, 2.0D-12, 1.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.568167 2 Br dxy 74 0.588969 2 Br dxz
79 0.134137 2 Br dxy 80 0.050379 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.754779D+00
MO Center= 1.6D+00, 7.5D-13, 2.8D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.260995 2 Br dyz 75 -0.551379 2 Br dyy
77 0.551379 2 Br dzz 82 0.107754 2 Br dyz
81 -0.047116 2 Br dyy 83 0.047116 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.746839D+00
MO Center= 1.6D+00, 9.9D-13, 1.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.568015 2 Br dxz 73 -0.588912 2 Br dxy
80 0.134180 2 Br dxz 79 -0.050395 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.746522D+00
MO Center= 1.6D+00, 9.1D-13, 6.5D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.772471 2 Br dzz 72 0.751567 2 Br dxx
76 0.693875 2 Br dyz 83 -0.066980 2 Br dzz
78 0.063511 2 Br dxx 82 0.059217 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.172531D-01
MO Center= 1.6D+00, 1.7D-11, 3.9D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.643326 2 Br s 52 0.401947 2 Br s
51 0.285790 2 Br s 5 0.071590 1 Cd s
87 -0.047698 2 Br dyy 53 0.041907 2 Br s
49 -0.039922 2 Br s 89 -0.040116 2 Br dzz
95 -0.031355 2 Br dzz 93 -0.030187 2 Br dyy
Vector 20 Occ=1.000000D+00 E=-6.915003D-01
MO Center= -1.2D+00, 5.5D-10, 2.6D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.636894 1 Cd dxx 22 -0.370098 1 Cd dyy
25 0.359431 1 Cd dxx 24 -0.271043 1 Cd dzz
28 -0.213792 1 Cd dyy 30 -0.157320 1 Cd dzz
31 0.146911 1 Cd dxx 34 -0.092826 1 Cd dyy
23 -0.086626 1 Cd dyz 36 -0.069444 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.902619D-01
MO Center= -1.2D+00, -7.5D-09, -6.4D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.053200 1 Cd dxy 26 0.599554 1 Cd dxy
21 0.395558 1 Cd dxz 32 0.249504 1 Cd dxy
27 0.225179 1 Cd dxz 33 0.093708 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.899279D-01
MO Center= -1.2D+00, -1.1D-08, -1.1D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.849091 1 Cd dyz 29 0.483985 1 Cd dyz
22 -0.371070 1 Cd dyy 24 0.371049 1 Cd dzz
28 -0.211511 1 Cd dyy 30 0.211499 1 Cd dzz
35 0.199873 1 Cd dyz 34 -0.087348 1 Cd dyy
36 0.087344 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.899065D-01
MO Center= -1.2D+00, 6.6D-09, -9.0D-10, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.737045 1 Cd dyz 24 -0.459269 1 Cd dzz
29 0.420115 1 Cd dyz 22 0.384024 1 Cd dyy
30 -0.262038 1 Cd dzz 28 0.218638 1 Cd dyy
35 0.173495 1 Cd dyz 36 -0.108674 1 Cd dzz
34 0.089831 1 Cd dyy 19 0.074852 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.897809D-01
MO Center= -1.2D+00, 9.4D-09, 5.7D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.053478 1 Cd dxz 27 0.599669 1 Cd dxz
20 -0.395663 1 Cd dxy 33 0.248764 1 Cd dxz
26 -0.225222 1 Cd dxy 32 -0.093430 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.189897D-01
MO Center= 1.1D+00, -3.9D-09, -4.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436904 1 Cd s 60 -0.334231 2 Br px
63 -0.322810 2 Br px 3 -0.199164 1 Cd s
66 -0.165543 2 Br px 4 -0.156969 1 Cd s
2 0.122686 1 Cd s 57 0.109036 2 Br px
19 -0.091981 1 Cd dxx 13 0.087352 1 Cd px
Vector 26 Occ=1.000000D+00 E=-4.865364D-01
MO Center= 1.6D+00, -4.0D-11, 7.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.388317 2 Br pz 65 0.348181 2 Br pz
68 0.217370 2 Br pz 61 -0.145844 2 Br py
64 -0.130769 2 Br py 59 -0.106119 2 Br pz
108 0.088387 2 Br fxxz 67 -0.081640 2 Br py
21 -0.066599 1 Cd dxz 115 0.061216 2 Br fzzz
Vector 27 Occ=0.000000D+00 E=-4.776764D-01
MO Center= 1.6D+00, 5.8D-11, 2.2D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.400955 2 Br py 64 0.350896 2 Br py
67 0.221661 2 Br py 62 0.150590 2 Br pz
65 0.131789 2 Br pz 58 -0.101711 2 Br py
107 0.089714 2 Br fxxy 68 0.083251 2 Br pz
20 -0.066440 1 Cd dxy 114 0.060260 2 Br fyzz
Vector 28 Occ=0.000000D+00 E=-3.999567D-01
MO Center= -8.9D-01, 1.2D-08, 1.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.037663 1 Cd s 3 -0.440019 1 Cd s
4 -0.332358 1 Cd s 6 0.299793 1 Cd s
2 0.261091 1 Cd s 63 0.194668 2 Br px
60 0.179537 2 Br px 66 0.113431 2 Br px
52 -0.096678 2 Br s 13 -0.073036 1 Cd px
Vector 29 Occ=0.000000D+00 E=-2.257904D-01
MO Center= -1.1D+00, -1.8D-08, -6.5D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.528489 1 Cd py 17 0.486670 1 Cd py
8 -0.247751 1 Cd py 15 0.198489 1 Cd pz
18 0.182782 1 Cd pz 91 -0.128907 2 Br dxy
9 -0.093050 1 Cd pz 64 -0.071221 2 Br py
61 -0.066902 2 Br py 85 -0.059614 2 Br dxy
Vector 30 Occ=0.000000D+00 E=-2.246443D-01
MO Center= -1.1D+00, 3.1D-09, -8.3D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.525476 1 Cd pz 18 0.486752 1 Cd pz
9 -0.247470 1 Cd pz 14 -0.197357 1 Cd py
17 -0.182813 1 Cd py 92 -0.131044 2 Br dxz
8 0.092944 1 Cd py 65 -0.070443 2 Br pz
86 -0.063019 2 Br dxz 62 -0.061399 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.929085D-01
MO Center= -9.1D-01, 2.5D-09, 2.7D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.629446 1 Cd px 13 0.566055 1 Cd px
53 0.297620 2 Br s 7 -0.256629 1 Cd px
50 -0.191794 2 Br s 52 -0.180749 2 Br s
51 -0.154229 2 Br s 66 0.148588 2 Br px
63 0.126991 2 Br px 6 0.123823 1 Cd s
Vector 32 Occ=0.000000D+00 E=-1.224941D-01
MO Center= 1.1D+00, -1.1D-09, 2.1D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.813653 2 Br s 5 -1.464579 1 Cd s
90 -0.649718 2 Br dxx 51 -0.499249 2 Br s
84 -0.457985 2 Br dxx 93 -0.459063 2 Br dyy
16 -0.421831 1 Cd px 95 -0.417036 2 Br dzz
52 0.413716 2 Br s 69 -0.308067 2 Br px
Vector 33 Occ=0.000000D+00 E=-7.993476D-02
MO Center= 2.6D+00, -1.9D-09, 1.5D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.346047 2 Br px 5 1.036123 1 Cd s
66 -0.515515 2 Br px 60 -0.442438 2 Br px
53 -0.419015 2 Br s 90 0.353296 2 Br dxx
111 0.186586 2 Br fxzz 109 0.185096 2 Br fxyy
34 -0.170720 1 Cd dyy 36 -0.169956 1 Cd dzz
Vector 34 Occ=0.000000D+00 E=-7.921696D-02
MO Center= 2.0D+00, 4.4D-10, -2.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.201762 2 Br pz 70 -0.451355 2 Br py
62 -0.436607 2 Br pz 68 -0.365561 2 Br pz
18 -0.237182 1 Cd pz 61 0.163981 2 Br py
15 -0.161920 1 Cd pz 59 -0.146092 2 Br pz
67 0.137297 2 Br py 113 0.133578 2 Br fyyz
Vector 35 Occ=0.000000D+00 E=-7.528757D-02
MO Center= 2.0D+00, 3.3D-09, 1.2D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.210119 2 Br py 61 -0.499355 2 Br py
71 0.454493 2 Br pz 67 -0.401504 2 Br py
17 -0.227788 1 Cd py 62 -0.187545 2 Br pz
58 -0.180308 2 Br py 14 -0.168321 1 Cd py
114 0.164134 2 Br fyzz 112 0.161709 2 Br fyyy
Vector 36 Occ=0.000000D+00 E=-3.539814D-02
MO Center= 1.6D+00, -7.2D-10, -2.5D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.146123 2 Br dyz 93 -0.501150 2 Br dyy
95 0.501151 2 Br dzz 82 0.174891 2 Br dyz
76 -0.150094 2 Br dyz 88 0.118055 2 Br dyz
35 0.111007 1 Cd dyz 110 -0.101207 2 Br fxyz
81 -0.076472 2 Br dyy 83 0.076472 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-3.125764D-02
MO Center= 1.5D+00, -1.2D-09, -3.8D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.998405 2 Br dyz 95 -0.644414 2 Br dzz
5 -0.597989 1 Cd s 93 0.497255 2 Br dyy
6 0.289360 1 Cd s 34 0.150836 1 Cd dyy
82 0.151328 2 Br dyz 52 0.139173 2 Br s
76 -0.129481 2 Br dyz 89 -0.110465 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-2.709111D-02
MO Center= 7.1D-01, -5.2D-09, 1.8D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.420512 2 Br dxz 18 0.569653 1 Cd pz
91 -0.533515 2 Br dxy 68 -0.357323 2 Br pz
71 -0.217194 2 Br pz 17 -0.213950 1 Cd py
113 0.210770 2 Br fyyz 115 0.210458 2 Br fzzz
80 0.207218 2 Br dxz 33 -0.203745 1 Cd dxz
Vector 39 Occ=0.000000D+00 E=-2.496704D-02
MO Center= 6.8D-01, 5.0D-08, 1.9D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.426871 2 Br dxy 17 0.583293 1 Cd py
92 0.535904 2 Br dxz 67 -0.367857 2 Br py
18 0.219073 1 Cd pz 70 -0.217748 2 Br py
112 0.216856 2 Br fyyy 114 0.215496 2 Br fyzz
32 -0.213555 1 Cd dxy 61 -0.207097 2 Br py
Vector 40 Occ=0.000000D+00 E=-1.116650D-02
MO Center= -8.9D-01, -2.8D-08, -2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.173930 1 Cd s 6 -2.895409 1 Cd s
53 1.152152 2 Br s 36 -0.849285 1 Cd dzz
31 -0.839861 1 Cd dxx 34 -0.835701 1 Cd dyy
52 -0.787550 2 Br s 69 -0.615201 2 Br px
25 -0.569637 1 Cd dxx 28 -0.570675 1 Cd dyy
Vector 41 Occ=0.000000D+00 E= 1.967219D-02
MO Center= -3.4D-01, 4.8D-09, 4.9D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.712099 1 Cd s 16 2.753078 1 Cd px
53 -2.316707 2 Br s 52 1.822490 2 Br s
69 1.787108 2 Br px 66 1.358678 2 Br px
90 -1.256622 2 Br dxx 109 -0.510013 2 Br fxyy
111 -0.511591 2 Br fxzz 13 -0.469474 1 Cd px
Vector 42 Occ=0.000000D+00 E= 5.051406D-02
MO Center= -9.8D-01, -8.3D-09, -3.0D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325035 1 Cd py 17 -1.267894 1 Cd py
67 0.766778 2 Br py 61 0.622340 2 Br py
15 0.497628 1 Cd pz 18 -0.476169 1 Cd pz
112 -0.443976 2 Br fyyy 114 -0.443845 2 Br fyzz
58 0.392890 2 Br py 107 -0.319446 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 5.065965D-02
MO Center= -1.0D+00, 9.3D-10, -2.3D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.322317 1 Cd pz 18 -1.267441 1 Cd pz
68 0.808441 2 Br pz 62 0.663384 2 Br pz
14 -0.496608 1 Cd py 17 0.475999 1 Cd py
113 -0.467717 2 Br fyyz 115 -0.468117 2 Br fzzz
59 0.416004 2 Br pz 108 -0.341660 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 8.740320D-02
MO Center= 1.2D+00, -5.2D-09, -5.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.518330 2 Br s 6 -3.542461 1 Cd s
93 -2.459576 2 Br dyy 95 -2.430230 2 Br dzz
69 -2.271339 2 Br px 52 2.168128 2 Br s
90 -1.434201 2 Br dxx 89 -1.234258 2 Br dzz
87 -1.217986 2 Br dyy 51 -1.203607 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.138170D-01
MO Center= 2.3D+00, -9.7D-10, 5.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.275687 2 Br s 52 2.886267 2 Br s
66 -2.589951 2 Br px 60 -1.925542 2 Br px
90 -1.924842 2 Br dxx 93 -1.466675 2 Br dyy
95 -1.465198 2 Br dzz 106 1.341971 2 Br fxxx
109 1.326830 2 Br fxyy 111 1.329528 2 Br fxzz
Vector 46 Occ=0.000000D+00 E= 1.342165D-01
MO Center= 1.7D+00, 1.9D-09, -5.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.490473 2 Br pz 62 2.501505 2 Br pz
108 -1.799220 2 Br fxxz 113 -1.773381 2 Br fyyz
115 -1.773322 2 Br fzzz 59 1.552693 2 Br pz
71 -1.500182 2 Br pz 67 -1.310926 2 Br py
65 -1.251527 2 Br pz 98 -0.995660 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 1.366461D-01
MO Center= 1.7D+00, -2.4D-09, -9.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.488183 2 Br py 61 2.479215 2 Br py
107 -1.787326 2 Br fxxy 112 -1.771626 2 Br fyyy
114 -1.765514 2 Br fyzz 58 1.542547 2 Br py
70 -1.494049 2 Br py 68 1.310067 2 Br pz
64 -1.249735 2 Br py 97 -0.990822 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 1.921308D-01
MO Center= 5.4D-01, -2.3D-08, -2.3D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.922630 2 Br px 60 2.155090 2 Br px
106 -1.847653 2 Br fxxx 109 -1.687905 2 Br fxyy
111 -1.674662 2 Br fxzz 13 1.626483 1 Cd px
90 -1.581433 2 Br dxx 5 -1.391861 1 Cd s
57 1.294797 2 Br px 63 -1.084267 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.362835D-01
MO Center= -1.0D+00, -3.9D-11, -3.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.457911 1 Cd dyz 34 -0.638052 1 Cd dyy
36 0.638051 1 Cd dzz 29 -0.497457 1 Cd dyz
110 -0.407806 2 Br fxyz 23 -0.380082 1 Cd dyz
88 -0.292224 2 Br dyz 28 0.217711 1 Cd dyy
30 -0.217711 1 Cd dzz 109 0.178467 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.366454D-01
MO Center= -1.0D+00, -2.6D-10, 3.3D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.278091 1 Cd dyz 34 0.730274 1 Cd dyy
36 -0.729914 1 Cd dzz 29 -0.435920 1 Cd dyz
110 -0.354914 2 Br fxyz 23 -0.333042 1 Cd dyz
28 -0.250414 1 Cd dyy 30 0.247613 1 Cd dzz
88 -0.245641 2 Br dyz 111 0.218477 2 Br fxzz
Vector 51 Occ=0.000000D+00 E= 3.131528D-01
MO Center= -4.5D-01, 3.9D-11, -1.0D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.789221 1 Cd dxz 108 0.995169 2 Br fxxz
68 -0.821967 2 Br pz 32 -0.671992 1 Cd dxy
27 -0.551197 1 Cd dxz 92 0.460208 2 Br dxz
21 -0.448882 1 Cd dxz 62 -0.443688 2 Br pz
107 -0.373763 2 Br fxxy 86 0.331118 2 Br dxz
Vector 52 Occ=0.000000D+00 E= 3.137098D-01
MO Center= -4.5D-01, 7.6D-10, 2.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.799240 1 Cd dxy 107 0.994544 2 Br fxxy
67 -0.839645 2 Br py 33 0.675755 1 Cd dxz
26 -0.553162 1 Cd dxy 91 0.500206 2 Br dxy
20 -0.449029 1 Cd dxy 61 -0.448028 2 Br py
108 0.373529 2 Br fxxz 17 0.319004 1 Cd py
Vector 53 Occ=0.000000D+00 E= 3.697570D-01
MO Center= 1.6D+00, -1.8D-10, -5.2D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.639859 2 Br dyz 94 -1.425794 2 Br dyz
87 -0.717041 2 Br dyy 89 0.717034 2 Br dzz
93 0.623439 2 Br dyy 95 -0.623434 2 Br dzz
35 0.330052 1 Cd dyz 76 -0.260017 2 Br dyz
110 -0.221748 2 Br fxyz 34 -0.144318 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.713996D-01
MO Center= 1.0D+00, -2.3D-09, -2.6D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.204404 1 Cd s 53 -3.211718 2 Br s
52 2.011267 2 Br s 90 -1.926513 2 Br dxx
66 1.836389 2 Br px 16 1.798626 1 Cd px
69 1.315504 2 Br px 89 -1.098918 2 Br dzz
95 1.019321 2 Br dzz 31 0.975435 1 Cd dxx
Vector 55 Occ=0.000000D+00 E= 3.755403D-01
MO Center= 1.6D+00, 9.5D-10, -1.9D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.109554 2 Br dxz 86 2.070913 2 Br dxz
91 0.792302 2 Br dxy 85 -0.777789 2 Br dxy
108 -0.676198 2 Br fxxz 18 -0.373135 1 Cd pz
33 -0.349859 1 Cd dxz 62 0.310112 2 Br pz
74 -0.302321 2 Br dxz 107 0.253964 2 Br fxxy
Vector 56 Occ=0.000000D+00 E= 3.769113D-01
MO Center= 1.3D+00, -1.9D-09, 2.3D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.983566 1 Cd s 53 -1.767957 2 Br s
52 1.714809 2 Br s 90 -1.308351 2 Br dxx
66 1.212879 2 Br px 87 -1.212549 2 Br dyy
88 -1.215642 2 Br dyz 16 1.127969 1 Cd px
94 1.052325 2 Br dyz 93 0.849119 2 Br dyy
Vector 57 Occ=0.000000D+00 E= 3.798855D-01
MO Center= 1.6D+00, 1.2D-09, 4.4D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.094437 2 Br dxy 85 2.074685 2 Br dxy
92 -0.786624 2 Br dxz 86 0.779205 2 Br dxz
107 -0.678095 2 Br fxxy 17 -0.366425 1 Cd py
32 -0.328117 1 Cd dxy 61 0.329102 2 Br py
73 -0.304639 2 Br dxy 108 -0.254678 2 Br fxxz
Vector 58 Occ=0.000000D+00 E= 4.904059D-01
MO Center= 4.1D-01, 7.1D-09, 7.1D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.677239 2 Br s 5 -4.095084 1 Cd s
84 -2.294256 2 Br dxx 31 1.909473 1 Cd dxx
60 1.838173 2 Br px 66 1.680534 2 Br px
93 -1.653457 2 Br dyy 95 -1.607534 2 Br dzz
51 -1.579374 2 Br s 53 1.507275 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.399853D-01
MO Center= 1.6D+00, 3.9D-10, 1.7D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.129034 2 Br fxyz 109 -1.368215 2 Br fxyy
111 1.368216 2 Br fxzz 35 0.336530 1 Cd dyz
100 -0.332573 2 Br fxyz 34 -0.147153 1 Cd dyy
36 0.147153 1 Cd dzz 99 0.145422 2 Br fxyy
101 -0.145423 2 Br fxzz 23 -0.086956 1 Cd dyz
Vector 60 Occ=0.000000D+00 E= 5.420187D-01
MO Center= 1.6D+00, -5.6D-10, -9.2D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.269396 2 Br fyzz 113 1.198780 2 Br fyyz
112 -0.747946 2 Br fyyy 115 -0.422306 2 Br fzzz
104 -0.246939 2 Br fyzz 103 -0.136889 2 Br fyyz
102 0.084065 2 Br fyyy 105 0.040945 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.426663D-01
MO Center= 1.6D+00, 2.4D-09, 7.2D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.738922 2 Br fxyz 111 -1.647872 2 Br fxzz
109 1.484011 2 Br fxyy 100 -0.294654 2 Br fxyz
35 0.292498 1 Cd dyz 99 -0.195453 2 Br fxyy
52 0.193187 2 Br s 34 0.191394 1 Cd dyy
36 -0.143070 1 Cd dzz 101 0.141475 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.429188D-01
MO Center= 1.6D+00, -2.4D-09, -9.9D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.238070 2 Br fyyz 114 -1.279038 2 Br fyzz
115 -0.777959 2 Br fzzz 112 0.341342 2 Br fyyy
103 -0.256788 2 Br fyyz 104 0.110392 2 Br fyzz
105 0.074103 2 Br fzzz 61 0.073207 2 Br py
102 -0.067381 2 Br fyyy 67 0.065427 2 Br py
Vector 63 Occ=0.000000D+00 E= 6.435722D-01
MO Center= 1.1D+00, -2.9D-09, 8.2D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.252742 2 Br fxxz 62 -1.841314 2 Br pz
33 -1.295555 1 Cd dxz 107 -1.221669 2 Br fxxy
92 -1.025199 2 Br dxz 59 -0.959664 2 Br pz
61 0.691569 2 Br py 103 0.552275 2 Br fyyz
105 0.549358 2 Br fzzz 32 0.486585 1 Cd dxy
Vector 64 Occ=0.000000D+00 E= 6.470445D-01
MO Center= 1.1D+00, 2.1D-08, 7.8D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.324580 2 Br fxxy 61 -1.979102 2 Br py
32 -1.281446 1 Cd dxy 108 1.248644 2 Br fxxz
58 -1.030068 2 Br py 91 -1.021329 2 Br dxy
62 -0.743305 2 Br pz 102 0.595805 2 Br fyyy
104 0.587161 2 Br fyzz 67 -0.529292 2 Br py
Vector 65 Occ=0.000000D+00 E= 6.859505D-01
MO Center= 1.8D+00, -3.7D-08, -3.5D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.916417 2 Br s 5 -7.520174 1 Cd s
51 -6.203519 2 Br s 53 5.681541 2 Br s
87 -4.806506 2 Br dyy 89 -4.825113 2 Br dzz
84 -4.677987 2 Br dxx 90 -4.575665 2 Br dxx
93 -4.253095 2 Br dyy 95 -4.239763 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 7.252271D-01
MO Center= 1.7D+00, -4.0D-09, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.358269 2 Br pz 113 -5.030540 2 Br fyyz
115 -5.020593 2 Br fzzz 59 4.908359 2 Br pz
68 4.384682 2 Br pz 108 -4.383686 2 Br fxxz
61 -3.514472 2 Br py 98 -2.693984 2 Br fxxz
103 -2.680468 2 Br fyyz 105 -2.682392 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 7.295690D-01
MO Center= 1.6D+00, 1.6D-08, 5.9D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.377630 2 Br py 112 -5.037596 2 Br fyyy
114 -5.012079 2 Br fyzz 58 4.920020 2 Br py
67 4.381073 2 Br py 107 -4.345921 2 Br fxxy
62 3.521735 2 Br pz 97 -2.707773 2 Br fxxy
102 -2.691402 2 Br fyyy 104 -2.693482 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 7.346907D-01
MO Center= 1.4D+00, 1.8D-08, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 9.997103 2 Br px 109 -5.652908 2 Br fxyy
111 -5.620250 2 Br fxzz 57 5.253234 2 Br px
106 -5.246699 2 Br fxxx 66 4.849829 2 Br px
99 -2.899310 2 Br fxyy 101 -2.904504 2 Br fxzz
96 -2.820716 2 Br fxxx 63 -2.709971 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.733481D-01
MO Center= -7.2D-02, 1.1D-08, 1.2D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.141084 2 Br s 4 3.306451 1 Cd s
6 -3.085328 1 Cd s 52 2.809033 2 Br s
93 -1.631991 2 Br dyy 95 -1.625660 2 Br dzz
66 -1.615748 2 Br px 109 1.522645 2 Br fxyy
111 1.494206 2 Br fxzz 51 -1.094316 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.967778D-01
MO Center= -5.7D-03, 7.9D-09, 7.9D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.573066 1 Cd s 4 -4.107616 1 Cd s
31 -4.126126 1 Cd dxx 66 -2.886260 2 Br px
90 2.136451 2 Br dxx 34 -2.115140 1 Cd dyy
36 -2.117427 1 Cd dzz 13 -1.960303 1 Cd px
109 1.884899 2 Br fxyy 111 1.862521 2 Br fxzz
Vector 71 Occ=0.000000D+00 E= 1.339715D+00
MO Center= 3.3D-01, 2.2D-08, 2.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.531101 1 Cd s 52 -45.833968 2 Br s
34 -16.572277 1 Cd dyy 36 -16.572176 1 Cd dzz
31 -16.460992 1 Cd dxx 51 13.555329 2 Br s
84 13.601819 2 Br dxx 87 13.146023 2 Br dyy
89 13.144797 2 Br dzz 28 -8.190856 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.561552D+00
MO Center= -4.4D-01, 8.7D-08, 8.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.296309 1 Cd s 52 44.494044 2 Br s
31 -17.052446 1 Cd dxx 34 -16.261369 1 Cd dyy
36 -16.261315 1 Cd dzz 51 -13.546964 2 Br s
87 -12.899666 2 Br dyy 89 -12.902749 2 Br dzz
84 -12.759033 2 Br dxx 53 8.381870 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.569283D+00
MO Center= -1.0D+00, -1.0D-07, -3.6D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.279481 1 Cd py 14 -1.472408 1 Cd py
8 -1.115845 1 Cd py 12 0.856106 1 Cd pz
61 -0.843884 2 Br py 97 0.723295 2 Br fxxy
15 -0.552993 1 Cd pz 79 -0.542531 2 Br dxy
17 0.530458 1 Cd py 85 0.507838 2 Br dxy
Vector 74 Occ=0.000000D+00 E= 1.569763D+00
MO Center= -1.0D+00, 1.7D-08, -4.3D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.273200 1 Cd pz 15 -1.467259 1 Cd pz
9 -1.113126 1 Cd pz 62 -0.867635 2 Br pz
11 -0.853747 1 Cd py 98 0.750838 2 Br fxxz
80 -0.556634 2 Br dxz 14 0.551059 1 Cd py
18 0.528354 1 Cd pz 86 0.520873 2 Br dxz
Vector 75 Occ=0.000000D+00 E= 1.664113D+00
MO Center= 1.6D+00, 1.0D-10, 1.5D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.052258 2 Br dyz 88 -2.030710 2 Br dyz
81 -0.897378 2 Br dyy 83 0.897378 2 Br dzz
87 0.887959 2 Br dyy 89 -0.887952 2 Br dzz
94 0.829733 2 Br dyz 76 -0.596970 2 Br dyz
93 -0.362810 2 Br dyy 95 0.362815 2 Br dzz
Vector 76 Occ=0.000000D+00 E= 1.667590D+00
MO Center= 1.6D+00, 1.6D-10, 1.7D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.794313 2 Br dyz 88 -1.775189 2 Br dyz
89 1.148827 2 Br dzz 83 -1.040458 2 Br dzz
81 1.011294 2 Br dyy 87 -0.881056 2 Br dyy
94 0.725315 2 Br dyz 76 -0.521849 2 Br dyz
5 -0.450834 1 Cd s 93 0.450588 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.677607D+00
MO Center= 1.4D+00, -3.8D-12, -2.1D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.482521 2 Br dxz 80 2.448820 2 Br dxz
92 1.065825 2 Br dxz 85 0.932408 2 Br dxy
79 -0.919750 2 Br dxy 74 -0.706700 2 Br dxz
12 0.638191 1 Cd pz 62 -0.558282 2 Br pz
108 0.553904 2 Br fxxz 98 -0.483514 2 Br fxxz
Vector 78 Occ=0.000000D+00 E= 1.678602D+00
MO Center= 1.4D+00, 2.0D-10, 1.5D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.491947 2 Br dxy 79 2.456261 2 Br dxy
91 1.072128 2 Br dxy 86 -0.935948 2 Br dxz
80 0.922545 2 Br dxz 73 -0.708687 2 Br dxy
11 0.620071 1 Cd py 61 -0.578746 2 Br py
107 0.543393 2 Br fxxy 97 -0.457903 2 Br fxxy
Vector 79 Occ=0.000000D+00 E= 1.715527D+00
MO Center= 1.7D+00, 3.2D-10, 6.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.214654 2 Br fxyz 110 -2.843448 2 Br fxyz
99 -1.842935 2 Br fxyy 101 1.842829 2 Br fxzz
109 1.243261 2 Br fxyy 111 -1.243368 2 Br fxzz
82 0.169484 2 Br dyz 88 -0.167754 2 Br dyz
29 -0.133667 1 Cd dyz 23 0.123516 1 Cd dyz
Vector 80 Occ=0.000000D+00 E= 1.717482D+00
MO Center= 1.2D+00, -5.9D-09, -6.7D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 21.202900 1 Cd s 52 14.969745 2 Br s
31 -6.057546 1 Cd dxx 34 -5.609600 1 Cd dyy
36 -5.604982 1 Cd dzz 60 -5.454156 2 Br px
87 -5.089430 2 Br dyy 89 -4.999092 2 Br dzz
51 -4.454289 2 Br s 57 -3.116850 2 Br px
Vector 81 Occ=0.000000D+00 E= 1.719243D+00
MO Center= 1.6D+00, -5.0D-13, 1.6D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -3.638660 2 Br fxyz 5 3.354820 1 Cd s
110 2.451864 2 Br fxyz 101 2.373652 2 Br fxzz
52 2.195348 2 Br s 99 -1.787185 2 Br fxyy
109 1.559258 2 Br fxyy 111 -1.244468 2 Br fxzz
31 -0.937213 1 Cd dxx 36 -0.898478 1 Cd dzz
Vector 82 Occ=0.000000D+00 E= 1.722630D+00
MO Center= 1.6D+00, -3.4D-10, -2.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.040837 2 Br fyzz 114 -2.057140 2 Br fyzz
103 1.623261 2 Br fyyz 113 -1.056814 2 Br fyyz
102 -1.009126 2 Br fyyy 112 0.665501 2 Br fyyy
105 -0.552983 2 Br fzzz 115 0.406195 2 Br fzzz
98 0.090936 2 Br fxxz 62 -0.053950 2 Br pz
Vector 83 Occ=0.000000D+00 E= 1.723371D+00
MO Center= 1.6D+00, -4.9D-10, -2.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.012493 2 Br fyyz 113 -1.997764 2 Br fyyz
104 -1.668947 2 Br fyzz 114 1.195266 2 Br fyzz
105 -1.025062 2 Br fzzz 115 0.716667 2 Br fzzz
102 0.500633 2 Br fyyy 97 0.284267 2 Br fxxy
112 -0.263333 2 Br fyyy 107 -0.154301 2 Br fxxy
Vector 84 Occ=0.000000D+00 E= 1.771704D+00
MO Center= 1.7D+00, -2.3D-09, 6.2D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.983026 2 Br fxxz 108 -2.824832 2 Br fxxz
62 1.198291 2 Br pz 103 -1.200653 2 Br fyyz
105 -1.148670 2 Br fzzz 97 -1.120342 2 Br fxxy
107 1.060931 2 Br fxxy 86 -0.706421 2 Br dxz
59 0.690430 2 Br pz 80 0.597909 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 1.776420D+00
MO Center= 1.7D+00, 1.3D-08, 4.8D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.940097 2 Br fxxy 107 -2.868861 2 Br fxxy
61 1.351109 2 Br py 102 -1.241860 2 Br fyyy
98 1.104220 2 Br fxxz 108 -1.077465 2 Br fxxz
104 -1.067844 2 Br fyzz 58 0.781813 2 Br py
103 -0.693008 2 Br fyyz 85 -0.682543 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 1.876174D+00
MO Center= 1.5D+00, -9.5D-10, -9.4D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.336687 1 Cd s 52 -6.025527 2 Br s
99 2.980214 2 Br fxyy 101 2.893110 2 Br fxzz
60 -2.691353 2 Br px 34 -1.993591 1 Cd dyy
36 -1.994089 1 Cd dzz 106 1.958380 2 Br fxxx
109 -1.909811 2 Br fxyy 111 -1.853160 2 Br fxzz
Vector 87 Occ=0.000000D+00 E= 1.913446D+00
MO Center= 9.8D-02, -7.4D-08, -7.4D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.312703 1 Cd s 34 -14.589533 1 Cd dyy
36 -14.589525 1 Cd dzz 31 -13.860380 1 Cd dxx
52 12.056408 2 Br s 60 -11.789818 2 Br px
25 -7.387834 1 Cd dxx 28 -7.393725 1 Cd dyy
30 -7.394710 1 Cd dzz 57 -6.763541 2 Br px
Vector 88 Occ=0.000000D+00 E= 2.028204D+00
MO Center= 1.4D+00, 2.1D-09, -4.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.532865 2 Br pz 59 13.493693 2 Br pz
61 -8.844248 2 Br py 65 -7.911189 2 Br pz
113 -7.586678 2 Br fyyz 115 -7.580691 2 Br fzzz
108 -7.483279 2 Br fxxz 98 -6.748686 2 Br fxxz
103 -6.550604 2 Br fyyz 105 -6.562321 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.030667D+00
MO Center= 1.4D+00, -1.0D-08, -3.4D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.418559 2 Br py 58 13.429549 2 Br py
62 8.801306 2 Br pz 64 -7.877206 2 Br py
112 -7.557305 2 Br fyyy 114 -7.541640 2 Br fyzz
107 -7.435919 2 Br fxxy 97 -6.737799 2 Br fxxy
102 -6.507701 2 Br fyyy 104 -6.535975 2 Br fyzz
Vector 90 Occ=0.000000D+00 E= 2.078298D+00
MO Center= 3.2D-01, 1.0D-07, 1.0D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.806641 1 Cd s 60 18.944089 2 Br px
52 11.301460 2 Br s 57 10.891952 2 Br px
31 -8.678147 1 Cd dxx 34 -8.152800 1 Cd dyy
36 -8.190516 1 Cd dzz 109 -6.987937 2 Br fxyy
111 -6.991502 2 Br fxzz 63 -6.512565 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.085684D+00
MO Center= -1.2D+00, -1.3D-09, -2.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.184320 1 Cd dyz 23 -1.482009 1 Cd dyz
35 -1.053587 1 Cd dyz 28 -0.956856 1 Cd dyy
30 0.957195 1 Cd dzz 22 0.649358 1 Cd dyy
24 -0.649280 1 Cd dzz 34 0.461912 1 Cd dyy
36 -0.461314 1 Cd dzz 110 -0.430494 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.085731D+00
MO Center= -1.2D+00, -1.0D-09, -8.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.912702 1 Cd dyz 23 -1.297689 1 Cd dyz
30 -1.255194 1 Cd dzz 5 1.123074 1 Cd s
28 0.927580 1 Cd dyy 35 -0.922671 1 Cd dyz
34 -0.814809 1 Cd dyy 22 -0.778192 1 Cd dyy
24 0.702729 1 Cd dzz 60 0.686607 2 Br px
Vector 93 Occ=0.000000D+00 E= 2.169100D+00
MO Center= -1.0D+00, -4.6D-08, -1.7D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.175795 2 Br py 58 3.549948 2 Br py
26 2.756830 1 Cd dxy 62 2.319215 2 Br pz
112 -2.233825 2 Br fyyy 114 -2.230675 2 Br fyzz
64 -2.127998 2 Br py 97 -2.016816 2 Br fxxy
20 -1.789054 1 Cd dxy 102 -1.635539 2 Br fyyy
Vector 94 Occ=0.000000D+00 E= 2.169552D+00
MO Center= -1.0D+00, 7.5D-09, -2.0D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.035201 2 Br pz 59 3.469201 2 Br pz
27 2.761493 1 Cd dxz 61 -2.266368 2 Br py
113 -2.185892 2 Br fyyz 115 -2.184776 2 Br fzzz
65 -2.079985 2 Br pz 98 -1.971175 2 Br fxxz
21 -1.792103 1 Cd dxz 33 -1.604572 1 Cd dxz
Vector 95 Occ=0.000000D+00 E= 2.361039D+00
MO Center= -1.2D+00, 2.4D-11, -2.4D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.061519 1 Cd fyyz 45 -1.171232 1 Cd fyzz
46 -0.685581 1 Cd fzzz 43 0.394993 1 Cd fyyy
Vector 96 Occ=0.000000D+00 E= 2.361039D+00
MO Center= -1.2D+00, -1.8D-10, 3.7D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.059153 1 Cd fyzz 44 1.178054 1 Cd fyyz
43 -0.687948 1 Cd fyyy 46 -0.388173 1 Cd fzzz
Vector 97 Occ=0.000000D+00 E= 2.362307D+00
MO Center= -1.2D+00, 2.5D-10, 5.7D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.883524 1 Cd fxyz 40 -1.292058 1 Cd fxyy
42 1.291971 1 Cd fxzz 100 -0.097993 2 Br fxyz
110 0.094215 2 Br fxyz 101 -0.044488 2 Br fxzz
99 0.043338 2 Br fxyy 109 -0.042929 2 Br fxyy
111 0.041507 2 Br fxzz 29 -0.027338 1 Cd dyz
Vector 98 Occ=0.000000D+00 E= 2.362308D+00
MO Center= -1.2D+00, 6.8D-10, 1.3D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.583727 1 Cd fxyz 40 1.445156 1 Cd fxyy
42 -1.438013 1 Cd fxzz 5 -0.250680 1 Cd s
60 -0.158547 2 Br px 109 0.105736 2 Br fxyy
101 0.096538 2 Br fxzz 57 -0.090344 2 Br px
100 -0.088254 2 Br fxyz 34 0.084522 1 Cd dyy
Vector 99 Occ=0.000000D+00 E= 2.366864D+00
MO Center= -6.2D-01, -2.0D-07, -2.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.761340 1 Cd s 60 11.191277 2 Br px
57 6.383889 2 Br px 34 -5.028024 1 Cd dyy
36 -5.028833 1 Cd dzz 109 -3.991270 2 Br fxyy
111 -3.993431 2 Br fxzz 25 -3.921325 1 Cd dxx
63 -3.794577 2 Br px 106 -3.809084 2 Br fxxx
Vector 100 Occ=0.000000D+00 E= 2.377302D+00
MO Center= -1.2D+00, 2.1D-07, 8.0D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.270268 1 Cd fxxy 61 1.492950 2 Br py
107 -0.922915 2 Br fxxy 58 0.871023 2 Br py
39 0.852636 1 Cd fxxz 45 -0.571606 1 Cd fyzz
43 -0.562780 1 Cd fyyy 62 0.560704 2 Br pz
64 -0.540549 2 Br py 102 -0.469145 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.377602D+00
MO Center= -1.2D+00, -3.5D-08, 9.3D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.270420 1 Cd fxxz 62 1.505017 2 Br pz
108 -0.924854 2 Br fxxz 59 0.877524 2 Br pz
38 -0.852693 1 Cd fxxy 46 -0.567172 1 Cd fzzz
61 -0.565231 2 Br py 44 -0.558488 1 Cd fyyz
65 -0.543492 2 Br pz 103 -0.472985 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.470992D+00
MO Center= -8.4D-01, 1.1D-08, 1.1D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.501345 2 Br px 52 6.020716 2 Br s
57 4.290963 2 Br px 106 -3.128624 2 Br fxxx
63 -2.496226 2 Br px 99 -2.498356 2 Br fxyy
101 -2.498436 2 Br fxzz 51 -2.019491 2 Br s
87 -1.925893 2 Br dyy 89 -1.924483 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.542759D+00
MO Center= -1.3D+00, 1.9D-09, 1.9D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.296169 1 Cd s 4 17.022337 1 Cd s
3 -6.450600 1 Cd s 25 -6.149563 1 Cd dxx
52 6.075654 2 Br s 28 -5.893408 1 Cd dyy
30 -5.893745 1 Cd dzz 34 -5.775920 1 Cd dyy
36 -5.775729 1 Cd dzz 22 -5.409630 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 4.020461D+00
MO Center= 1.4D+00, 3.4D-09, 3.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.715240 2 Br px 51 7.260305 2 Br s
49 -6.419037 2 Br s 52 -5.762093 2 Br s
5 5.255192 1 Cd s 50 -4.972142 2 Br s
57 -4.114254 2 Br px 87 2.879158 2 Br dyy
89 2.875367 2 Br dzz 84 2.851899 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.135259D+00
MO Center= 1.7D+00, 6.0D-10, -1.6D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.444288 2 Br pz 59 19.497408 2 Br pz
61 -13.696317 2 Br py 98 -13.161259 2 Br fxxz
103 -13.148392 2 Br fyyz 105 -13.145146 2 Br fzzz
108 -9.022614 2 Br fxxz 113 -9.049866 2 Br fyyz
115 -9.051976 2 Br fzzz 65 -8.443074 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.137536D+00
MO Center= 1.7D+00, -3.5D-09, -1.3D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.478363 2 Br py 58 19.518294 2 Br py
62 13.709129 2 Br pz 97 -13.166066 2 Br fxxy
102 -13.158857 2 Br fyyy 104 -13.152635 2 Br fyzz
107 -9.034903 2 Br fxxy 112 -9.058984 2 Br fyyy
114 -9.062579 2 Br fyzz 64 -8.457155 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.207114D+00
MO Center= 1.8D+00, 2.9D-10, 2.9D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 40.999153 2 Br px 57 22.002735 2 Br px
99 -14.660456 2 Br fxyy 101 -14.654666 2 Br fxzz
96 -14.579853 2 Br fxxx 106 -10.574970 2 Br fxxx
109 -10.440249 2 Br fxyy 111 -10.444108 2 Br fxzz
63 -9.725753 2 Br px 5 7.348974 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.180317D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.194007 1 Cd fxxy 43 -2.188437 1 Cd fyyy
45 -2.188469 1 Cd fyzz 11 2.038321 1 Cd py
8 1.740629 1 Cd py 61 0.866968 2 Br py
39 -0.824022 1 Cd fxxz 44 -0.821888 1 Cd fyyz
46 -0.821948 1 Cd fzzz 14 -0.798052 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.180872D+00
MO Center= -1.2D+00, 2.4D-09, -6.2D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193993 1 Cd fxxz 44 -2.188437 1 Cd fyyz
46 -2.188469 1 Cd fzzz 12 2.038448 1 Cd pz
9 1.740557 1 Cd pz 62 0.865466 2 Br pz
38 0.824016 1 Cd fxxy 43 0.821924 1 Cd fyyy
45 0.821983 1 Cd fyzz 15 -0.798105 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.348994D+00
MO Center= -1.2D+00, 4.4D-10, 4.5D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.594104 1 Cd s 10 -2.524475 1 Cd px
34 -2.519941 1 Cd dyy 36 -2.519885 1 Cd dzz
37 2.401533 1 Cd fxxx 52 2.394018 2 Br s
40 2.374689 1 Cd fxyy 42 2.374735 1 Cd fxzz
31 -2.028860 1 Cd dxx 7 -1.788116 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.033951D+00
MO Center= 1.6D+00, -2.7D-10, -2.7D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.030329 2 Br s 52 41.840400 2 Br s
49 35.718120 2 Br s 51 -20.756708 2 Br s
84 -18.490686 2 Br dxx 87 -18.471219 2 Br dyy
89 -18.472451 2 Br dzz 78 -13.229480 2 Br dxx
81 -13.244795 2 Br dyy 83 -13.243520 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.052228D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.673807 1 Cd s 19 -15.356515 1 Cd dxx
22 -15.389483 1 Cd dyy 24 -15.389490 1 Cd dzz
5 15.271898 1 Cd s 2 -13.798407 1 Cd s
25 -5.560909 1 Cd dxx 28 -5.456935 1 Cd dyy
30 -5.456931 1 Cd dzz 3 4.172867 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.970675D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.471772 1 Cd s 2 -13.887162 1 Cd s
5 10.652203 1 Cd s 19 -10.579192 1 Cd dxx
22 -10.593002 1 Cd dyy 24 -10.593001 1 Cd dzz
3 6.532376 1 Cd s 1 4.385904 1 Cd s
25 -3.438145 1 Cd dxx 28 -3.389619 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.739060D+01
MO Center= 1.6D+00, 9.2D-14, 9.1D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.547846 2 Br s 72 -15.972683 2 Br dxx
75 -15.972461 2 Br dyy 77 -15.972447 2 Br dzz
48 15.302767 2 Br s 51 13.112010 2 Br s
50 5.217480 2 Br s 78 -4.088589 2 Br dxx
81 -4.089916 2 Br dyy 83 -4.089957 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190903D+02
MO Center= -1.2D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.126545 1 Cd s 2 -6.037338 1 Cd s
19 -3.891338 1 Cd dxx 22 -3.895917 1 Cd dyy
24 -3.895916 1 Cd dzz 5 3.544772 1 Cd s
1 3.376366 1 Cd s 3 2.744924 1 Cd s
25 -1.186281 1 Cd dxx 28 -1.170033 1 Cd dyy
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 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 29 30
overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 37 36 39 38 40
overlap 0.996 0.988 0.998 0.995 1.000 0.907 0.999 0.999 0.998 0.905
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.984 1.000 0.997 0.991 0.994 0.998 0.999 0.995 1.000 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 56 53 57 54 55 58 60 62
overlap 0.993 0.999 0.970 0.999 0.992 0.975 1.000 0.991 0.998 0.996
alpha 61 62 63 64 65 66 67 68 69 70
beta 59 61 64 63 65 67 66 68 69 70
overlap 1.000 0.994 0.997 0.999 0.996 0.997 0.999 0.995 0.998 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 83 82
overlap 1.000 0.999 0.997 1.000 0.967 0.999 0.995 0.948 0.966 0.939
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 79 80 85 84 86 87 89 88 90
overlap 0.961 0.999 0.941 0.968 0.990 0.990 0.999 0.999 1.000 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 99 95 96 97 98 100
overlap 1.000 0.998 0.999 1.000 1.000 1.000 1.000 0.996 0.996 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
center of mass
--------------
x = -0.09978761 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1403.465216913529 0.000000000000
0.000000000000 0.000000000000 1403.465216913529
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.588143 -31.846796 -30.613112 61.871765
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 -16.891372 -244.546798 -222.277835 449.933260
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 -24.371395 -14.819428 -9.551968 0.000000
2 0 1 1 0.594827 -0.079975 0.674802 0.000000
2 0 0 2 -25.731754 -14.636526 -11.095227 0.000000
Line search:
step= 1.00 grad=-4.3D-05 hess= 1.4D-05 energy= -2741.255239 mode=downhill
new step= 1.52 predicted energy= -2741.255243
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cd 48.0000 -1.25065386 0.00000000 0.00000000
2 Br 35.0000 1.65230217 0.00000000 0.00000000
Atomic Mass
-----------
Cd 113.903600
Br 79.916500
Effective nuclear repulsion energy (a.u.) 306.2456925181
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.1589262740 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Time after variat. SCF: 157.5
Time prior to 1st pass: 157.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240128
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.5,diis 1 -2741.2552392269 -2.87D+03 3.56D-05 2.51D-05 159.8
3.44D-05 2.18D-05
d= 0,ls=0.5,diis 2 -2741.2552414642 -2.24D-06 1.32D-05 4.40D-07 161.9
9.07D-06 3.55D-07
d= 0,ls=0.5,diis 3 -2741.2552419924 -5.28D-07 6.60D-06 1.44D-07 164.0
3.96D-06 1.37D-07
Total DFT energy = -2741.255242202368
One electron energy = -4119.606003931643
Coulomb energy = 1356.795644525529
Exchange-Corr. energy = -106.047254678793
Nuclear repulsion energy = 127.602371882539
Numeric. integr. density = 53.999999922902
Total iterative time = 8.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813156D+02
MO Center= 1.7D+00, -3.2D-16, -1.5D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000677 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209911D+01
MO Center= 1.7D+00, -3.8D-13, -1.6D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968910 2 Br s 49 -0.061197 2 Br s
52 -0.040512 2 Br s 50 -0.032370 2 Br s
72 0.030767 2 Br dxx 75 0.030845 2 Br dyy
77 0.030749 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601722D+01
MO Center= 1.7D+00, 5.5D-14, 2.0D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936287 2 Br py 56 0.351649 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.601150D+01
MO Center= 1.7D+00, 2.8D-13, 1.4D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000204 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600935D+01
MO Center= 1.7D+00, -4.7D-15, -2.1D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936286 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.684644D+00
MO Center= 1.7D+00, -5.2D-12, -2.0D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938190 2 Br s 51 0.062728 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.566075D+00
MO Center= 1.7D+00, -1.9D-12, -7.5D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940511 2 Br py 59 0.353236 2 Br pz
61 0.058537 2 Br py 64 0.036846 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.550190D+00
MO Center= 1.7D+00, 2.9D-12, 2.9D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007332 2 Br px 60 0.066093 2 Br px
63 0.036807 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.544135D+00
MO Center= 1.7D+00, -1.2D-12, -2.1D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939487 2 Br pz 58 -0.352851 2 Br py
62 0.055054 2 Br pz 65 0.035974 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.228792D+00
MO Center= -1.3D+00, 8.3D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934279 1 Cd s 2 -0.737932 1 Cd s
4 0.425861 1 Cd s 1 0.205817 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.778979D+00
MO Center= -1.3D+00, -1.3D-08, -4.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823393 1 Cd py 9 0.309247 1 Cd pz
11 0.149709 1 Cd py 12 0.056227 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.778471D+00
MO Center= -1.3D+00, 2.4D-09, -5.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823419 1 Cd pz 8 -0.309257 1 Cd py
12 0.149692 1 Cd pz 11 -0.056221 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.777518D+00
MO Center= -1.3D+00, 3.4D-10, 3.8D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.879187 1 Cd px 10 0.159448 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.767559D+00
MO Center= 1.7D+00, 1.4D-12, 7.9D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.870842 2 Br dyz 75 0.793209 2 Br dyy
72 -0.590530 2 Br dxx 77 -0.202591 2 Br dzz
82 0.078065 2 Br dyz 81 0.071033 2 Br dyy
78 -0.053004 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.764759D+00
MO Center= 1.7D+00, 1.6D-12, 1.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.565813 2 Br dxy 74 0.588086 2 Br dxz
79 0.139553 2 Br dxy 80 0.052413 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.760212D+00
MO Center= 1.7D+00, 4.6D-13, 2.7D-14, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.259407 2 Br dyz 75 -0.550685 2 Br dyy
77 0.550685 2 Br dzz 82 0.111408 2 Br dyz
81 -0.048714 2 Br dyy 83 0.048714 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.748280D+00
MO Center= 1.7D+00, 9.2D-13, 8.4D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567360 2 Br dxz 73 -0.588667 2 Br dxy
80 0.135716 2 Br dxz 79 -0.050972 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.747933D+00
MO Center= 1.7D+00, 8.4D-13, 4.9D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.764688 2 Br dxx 77 -0.767809 2 Br dzz
76 0.674199 2 Br dyz 83 -0.066629 2 Br dzz
78 0.066056 2 Br dxx 82 0.058397 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.567403D-01
MO Center= 1.6D+00, 4.6D-11, 4.8D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.636130 2 Br s 52 0.407022 2 Br s
51 0.270301 2 Br s 5 0.080915 1 Cd s
53 0.052760 2 Br s 89 -0.050343 2 Br dzz
84 -0.039200 2 Br dxx 49 -0.038504 2 Br s
93 -0.037458 2 Br dyy 95 -0.037156 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-6.992961D-01
MO Center= -1.2D+00, 8.1D-11, -1.3D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.632340 1 Cd dxx 25 0.362946 1 Cd dxx
22 -0.360107 1 Cd dyy 24 -0.276050 1 Cd dzz
28 -0.207991 1 Cd dyy 31 0.162624 1 Cd dxx
30 -0.159604 1 Cd dzz 34 -0.091788 1 Cd dyy
23 -0.073509 1 Cd dyz 36 -0.070601 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.981577D-01
MO Center= -1.2D+00, -4.1D-09, -2.5D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.042903 1 Cd dxy 26 0.600213 1 Cd dxy
21 0.391691 1 Cd dxz 32 0.264527 1 Cd dxy
27 0.225427 1 Cd dxz 33 0.099350 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.975617D-01
MO Center= -1.3D+00, -3.9D-09, -7.6D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.841815 1 Cd dyz 29 0.484353 1 Cd dyz
22 -0.367805 1 Cd dyy 24 0.367781 1 Cd dzz
28 -0.211623 1 Cd dyy 30 0.211609 1 Cd dzz
35 0.211852 1 Cd dyz 34 -0.092562 1 Cd dyy
36 0.092557 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.975449D-01
MO Center= -1.2D+00, 2.1D-09, 5.0D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.731902 1 Cd dyz 24 -0.450628 1 Cd dzz
29 0.421109 1 Cd dyz 22 0.386977 1 Cd dyy
30 -0.259378 1 Cd dzz 28 0.222550 1 Cd dyy
35 0.184191 1 Cd dyz 36 -0.113626 1 Cd dzz
34 0.097167 1 Cd dyy 19 0.063471 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.974056D-01
MO Center= -1.2D+00, 3.9D-09, 9.1D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.043975 1 Cd dxz 27 0.600793 1 Cd dxz
20 -0.392094 1 Cd dxy 33 0.264076 1 Cd dxz
26 -0.225644 1 Cd dxy 32 -0.099181 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.503192D-01
MO Center= 1.6D+00, -3.6D-10, -1.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.368330 2 Br py 64 0.362645 2 Br py
67 0.181832 2 Br py 62 0.138337 2 Br pz
65 0.136202 2 Br pz 58 -0.123413 2 Br py
107 0.083527 2 Br fxxy 102 0.076671 2 Br fyyy
20 -0.073896 1 Cd dxy 112 0.074113 2 Br fyyy
Vector 26 Occ=1.000000D+00 E=-5.404413D-01
MO Center= 1.1D+00, -2.8D-09, -3.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.485142 1 Cd s 63 -0.332269 2 Br px
60 -0.323100 2 Br px 3 -0.193686 1 Cd s
4 -0.177142 1 Cd s 66 -0.155468 2 Br px
2 0.121629 1 Cd s 57 0.119825 2 Br px
19 -0.090517 1 Cd dxx 106 -0.085379 2 Br fxxx
Vector 27 Occ=1.000000D+00 E=-5.020669D-01
MO Center= 1.6D+00, -2.8D-11, 8.0D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.380962 2 Br pz 65 0.351867 2 Br pz
68 0.207084 2 Br pz 61 -0.143081 2 Br py
64 -0.132154 2 Br py 59 -0.111516 2 Br pz
108 0.085916 2 Br fxxz 67 -0.077776 2 Br py
113 0.072939 2 Br fyyz 103 0.068117 2 Br fyyz
Vector 28 Occ=1.000000D+00 E=-4.304819D-01
MO Center= -9.7D-01, 1.8D-08, 1.7D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.190442 1 Cd s 3 -0.437445 1 Cd s
4 -0.383861 1 Cd s 6 0.270787 1 Cd s
2 0.262431 1 Cd s 63 0.189820 2 Br px
60 0.162472 2 Br px 31 -0.102491 1 Cd dxx
36 -0.102371 1 Cd dzz 66 0.102620 2 Br px
Vector 29 Occ=0.000000D+00 E=-2.520516D-01
MO Center= -1.1D+00, -2.2D-08, -7.6D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.540932 1 Cd py 17 0.488271 1 Cd py
8 -0.249893 1 Cd py 15 0.203162 1 Cd pz
18 0.183384 1 Cd pz 91 -0.097818 2 Br dxy
9 -0.093854 1 Cd pz 85 -0.075096 2 Br dxy
64 -0.060482 2 Br py 11 -0.053392 1 Cd py
Vector 30 Occ=0.000000D+00 E=-2.487975D-01
MO Center= -1.2D+00, 5.1D-09, -1.0D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.544941 1 Cd pz 18 0.496683 1 Cd pz
9 -0.251295 1 Cd pz 14 -0.204668 1 Cd py
17 -0.186543 1 Cd py 8 0.094381 1 Cd py
92 -0.076824 2 Br dxz 62 -0.067526 2 Br pz
86 -0.064641 2 Br dxz 65 -0.058877 2 Br pz
Vector 31 Occ=0.000000D+00 E=-2.193330D-01
MO Center= -1.1D+00, 4.0D-09, 3.7D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.696857 1 Cd px 13 0.589933 1 Cd px
7 -0.260554 1 Cd px 66 0.226846 2 Br px
6 0.191653 1 Cd s 52 -0.167409 2 Br s
50 -0.164728 2 Br s 60 0.149499 2 Br px
51 -0.125008 2 Br s 63 0.112141 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.380125D-01
MO Center= 1.1D+00, 5.2D-09, 5.3D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.637138 2 Br s 5 -1.547797 1 Cd s
90 -0.605137 2 Br dxx 51 -0.472183 2 Br s
95 -0.428022 2 Br dzz 84 -0.420043 2 Br dxx
16 -0.385410 1 Cd px 93 -0.326644 2 Br dyy
52 0.317802 2 Br s 69 -0.314073 2 Br px
Vector 33 Occ=0.000000D+00 E=-9.109489D-02
MO Center= 2.0D+00, -4.9D-08, -1.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.138792 2 Br py 71 0.427707 2 Br pz
61 -0.345738 2 Br py 67 -0.237829 2 Br py
17 -0.204371 1 Cd py 14 -0.171759 1 Cd py
62 -0.129853 2 Br pz 91 0.127399 2 Br dxy
85 0.110571 2 Br dxy 58 -0.093580 2 Br py
Vector 34 Occ=0.000000D+00 E=-8.988581D-02
MO Center= 2.5D+00, 4.8D-08, 1.9D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.324717 1 Cd s 69 1.191672 2 Br px
66 -0.602113 2 Br px 60 -0.470907 2 Br px
90 0.395769 2 Br dxx 6 -0.287449 1 Cd s
16 -0.253093 1 Cd px 52 -0.238981 2 Br s
109 0.232769 2 Br fxyy 111 0.219165 2 Br fxzz
Vector 35 Occ=0.000000D+00 E=-8.372526D-02
MO Center= 2.0D+00, -7.2D-10, -9.8D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.187398 2 Br pz 70 -0.445962 2 Br py
62 -0.411709 2 Br pz 68 -0.341521 2 Br pz
18 -0.206659 1 Cd pz 15 -0.179538 1 Cd pz
61 0.154629 2 Br py 59 -0.131225 2 Br pz
67 0.128268 2 Br py 113 0.125345 2 Br fyyz
Vector 36 Occ=0.000000D+00 E=-5.751378D-02
MO Center= 1.3D+00, 1.7D-08, 7.1D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.530216 1 Cd s 94 0.900744 2 Br dyz
93 0.711477 2 Br dyy 6 -0.584518 1 Cd s
95 -0.318523 2 Br dzz 53 -0.311683 2 Br s
36 -0.298066 1 Cd dzz 52 -0.251993 2 Br s
31 -0.247833 1 Cd dxx 87 0.216031 2 Br dyy
Vector 37 Occ=0.000000D+00 E=-5.680618D-02
MO Center= 1.6D+00, 2.8D-09, -1.6D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.089512 2 Br dyz 93 -0.476394 2 Br dyy
95 0.476394 2 Br dzz 88 0.184334 2 Br dyz
82 0.183023 2 Br dyz 76 -0.163229 2 Br dyz
35 0.105725 1 Cd dyz 110 -0.097629 2 Br fxyz
87 -0.080601 2 Br dyy 89 0.080601 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-5.331399D-02
MO Center= 7.6D-01, 1.5D-08, 8.5D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.354422 2 Br dxy 17 0.553668 1 Cd py
92 0.508692 2 Br dxz 67 -0.352474 2 Br py
85 0.243927 2 Br dxy 70 -0.222718 2 Br py
79 0.219101 2 Br dxy 61 -0.209434 2 Br py
18 0.207946 1 Cd pz 114 0.207672 2 Br fyzz
Vector 39 Occ=0.000000D+00 E=-3.772493D-02
MO Center= -9.0D-01, -4.1D-06, 1.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.462816 1 Cd s 6 -2.249163 1 Cd s
53 1.003500 2 Br s 34 -0.752141 1 Cd dyy
36 -0.713870 1 Cd dzz 31 -0.707302 1 Cd dxx
13 -0.583733 1 Cd px 30 -0.505571 1 Cd dzz
25 -0.494015 1 Cd dxx 69 -0.490666 2 Br px
Vector 40 Occ=0.000000D+00 E=-3.771314D-02
MO Center= 7.0D-01, 4.0D-06, -1.1D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.397753 2 Br dxz 18 0.605664 1 Cd pz
91 -0.524966 2 Br dxy 68 -0.382007 2 Br pz
62 -0.249168 2 Br pz 115 0.230600 2 Br fzzz
33 -0.229327 1 Cd dxz 17 -0.227474 1 Cd py
113 0.228443 2 Br fyyz 80 0.210064 2 Br dxz
Vector 41 Occ=0.000000D+00 E=-1.067161D-03
MO Center= -1.1D-01, 9.7D-09, 5.0D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.001487 1 Cd s 16 2.741757 1 Cd px
53 -2.359236 2 Br s 52 1.883121 2 Br s
69 1.774206 2 Br px 66 1.634880 2 Br px
90 -1.187085 2 Br dxx 5 -1.043511 1 Cd s
60 0.689694 2 Br px 109 -0.672478 2 Br fxyy
Vector 42 Occ=0.000000D+00 E= 2.326208D-02
MO Center= -1.1D+00, -3.4D-08, -1.3D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325969 1 Cd py 17 -1.285705 1 Cd py
67 0.769393 2 Br py 61 0.640453 2 Br py
15 0.498005 1 Cd pz 18 -0.482883 1 Cd pz
112 -0.441567 2 Br fyyy 114 -0.443263 2 Br fyzz
58 0.398583 2 Br py 107 -0.325764 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 2.662014D-02
MO Center= -9.8D-01, 5.6D-09, -1.4D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.335729 1 Cd pz 18 -1.279331 1 Cd pz
68 0.657780 2 Br pz 62 0.570464 2 Br pz
14 -0.501671 1 Cd py 17 0.480489 1 Cd py
113 -0.391439 2 Br fyyz 115 -0.392575 2 Br fzzz
59 0.355859 2 Br pz 108 -0.285268 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 7.310695D-02
MO Center= 1.3D+00, 9.9D-10, 2.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.103400 2 Br s 6 -3.480606 1 Cd s
69 -2.323976 2 Br px 95 -2.303053 2 Br dzz
93 -2.205648 2 Br dyy 52 1.756885 2 Br s
90 -1.143767 2 Br dxx 87 -1.119216 2 Br dyy
89 -1.087288 2 Br dzz 51 -1.060481 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.015872D-01
MO Center= 2.4D+00, -2.0D-09, -2.1D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.832663 2 Br s 52 2.970219 2 Br s
66 -2.321562 2 Br px 90 -2.088330 2 Br dxx
60 -1.790146 2 Br px 93 -1.665108 2 Br dyy
95 -1.662502 2 Br dzz 84 -1.213825 2 Br dxx
106 1.209979 2 Br fxxx 109 1.205524 2 Br fxyy
Vector 46 Occ=0.000000D+00 E= 1.162941D-01
MO Center= 1.8D+00, -4.9D-09, -1.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.424528 2 Br py 61 2.401204 2 Br py
107 -1.725603 2 Br fxxy 114 -1.705600 2 Br fyzz
112 -1.689012 2 Br fyyy 70 -1.530662 2 Br py
58 1.493072 2 Br py 68 1.286184 2 Br pz
64 -1.210791 2 Br py 102 -0.965915 2 Br fyyy
Vector 47 Occ=0.000000D+00 E= 1.283930D-01
MO Center= 1.8D+00, 1.5D-09, -3.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.495403 2 Br pz 62 2.512747 2 Br pz
108 -1.786596 2 Br fxxz 115 -1.777915 2 Br fzzz
113 -1.760699 2 Br fyyz 59 1.559132 2 Br pz
71 -1.504279 2 Br pz 67 -1.312802 2 Br py
65 -1.254973 2 Br pz 103 -1.006986 2 Br fyyz
Vector 48 Occ=0.000000D+00 E= 1.756310D-01
MO Center= 6.6D-01, -1.9D-08, -2.0D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.907797 2 Br px 60 2.246479 2 Br px
106 -1.892649 2 Br fxxx 111 -1.736268 2 Br fxzz
109 -1.656354 2 Br fxyy 13 1.520916 1 Cd px
90 -1.458925 2 Br dxx 57 1.357460 2 Br px
5 -1.138942 1 Cd s 63 -1.131011 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.106181D-01
MO Center= -1.0D+00, -1.7D-09, -2.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.452178 1 Cd dyz 34 -0.635664 1 Cd dyy
36 0.635628 1 Cd dzz 29 -0.501775 1 Cd dyz
23 -0.386476 1 Cd dyz 110 -0.377334 2 Br fxyz
88 -0.326945 2 Br dyz 28 0.219634 1 Cd dyy
30 -0.219639 1 Cd dzz 22 0.169170 1 Cd dyy
Vector 50 Occ=0.000000D+00 E= 2.108049D-01
MO Center= -1.0D+00, -2.0D-09, -1.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.269981 1 Cd dyz 34 0.759335 1 Cd dyy
36 -0.691343 1 Cd dzz 29 -0.438721 1 Cd dyz
23 -0.337938 1 Cd dyz 110 -0.326268 2 Br fxyz
88 -0.282970 2 Br dyz 109 -0.274280 2 Br fxyy
30 0.254722 1 Cd dzz 28 -0.246422 1 Cd dyy
Vector 51 Occ=0.000000D+00 E= 2.827814D-01
MO Center= -4.0D-01, -5.1D-09, -2.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.743952 1 Cd dxy 107 0.888778 2 Br fxxy
67 -0.800562 2 Br py 33 0.654991 1 Cd dxz
26 -0.550501 1 Cd dxy 85 0.534543 2 Br dxy
20 -0.451748 1 Cd dxy 61 -0.360278 2 Br py
108 0.333806 2 Br fxxz 68 -0.300674 2 Br pz
Vector 52 Occ=0.000000D+00 E= 2.913272D-01
MO Center= -4.5D-01, -2.1D-10, -1.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.802445 1 Cd dxz 108 0.928285 2 Br fxxz
68 -0.859664 2 Br pz 32 -0.676959 1 Cd dxy
27 -0.561233 1 Cd dxz 21 -0.456490 1 Cd dxz
92 0.433277 2 Br dxz 62 -0.429260 2 Br pz
86 0.371144 2 Br dxz 107 -0.348643 2 Br fxxy
Vector 53 Occ=0.000000D+00 E= 3.341210D-01
MO Center= 1.5D+00, 4.8D-10, 1.2D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.553197 2 Br s 6 -1.326392 1 Cd s
88 1.314835 2 Br dyz 94 -1.196044 2 Br dyz
93 -1.109907 2 Br dyy 87 0.953165 2 Br dyy
90 0.749656 2 Br dxx 16 -0.708411 1 Cd px
66 -0.684390 2 Br px 69 -0.604369 2 Br px
Vector 54 Occ=0.000000D+00 E= 3.368744D-01
MO Center= 1.6D+00, 6.0D-10, 1.0D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.612414 2 Br dyz 94 -1.462453 2 Br dyz
87 -0.705060 2 Br dyy 89 0.705058 2 Br dzz
93 0.639492 2 Br dyy 95 -0.639478 2 Br dzz
35 0.361391 1 Cd dyz 76 -0.258543 2 Br dyz
110 -0.214225 2 Br fxyz 34 -0.158026 1 Cd dyy
Vector 55 Occ=0.000000D+00 E= 3.445242D-01
MO Center= 1.6D+00, -1.1D-09, -2.5D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.182506 2 Br dxy 85 1.993626 2 Br dxy
92 -0.819702 2 Br dxz 86 0.748763 2 Br dxz
107 -0.733819 2 Br fxxy 32 -0.536152 1 Cd dxy
17 -0.393321 1 Cd py 61 0.301132 2 Br py
73 -0.290152 2 Br dxy 108 -0.275606 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 3.576716D-01
MO Center= 8.4D-01, 2.8D-11, -2.5D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.526316 1 Cd s 53 -3.302572 2 Br s
52 2.694660 2 Br s 90 -2.252781 2 Br dxx
66 2.158400 2 Br px 16 1.969833 1 Cd px
69 1.403934 2 Br px 31 1.243166 1 Cd dxx
89 -1.117073 2 Br dzz 5 -0.896831 1 Cd s
Vector 57 Occ=0.000000D+00 E= 3.668311D-01
MO Center= 1.7D+00, -3.4D-10, 4.7D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.129832 2 Br dxz 86 2.055798 2 Br dxz
91 0.799919 2 Br dxy 85 -0.772114 2 Br dxy
108 -0.672363 2 Br fxxz 33 -0.404704 1 Cd dxz
18 -0.361430 1 Cd pz 62 0.300736 2 Br pz
74 -0.301231 2 Br dxz 107 0.252526 2 Br fxxy
Vector 58 Occ=0.000000D+00 E= 4.642876D-01
MO Center= 4.4D-01, 6.5D-09, 7.3D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -4.457252 2 Br s 5 4.092126 1 Cd s
84 2.250631 2 Br dxx 31 -1.912552 1 Cd dxx
60 -1.666151 2 Br px 95 1.669290 2 Br dzz
66 -1.619087 2 Br px 53 -1.559824 2 Br s
93 1.563789 2 Br dyy 51 1.529283 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.104646D-01
MO Center= 1.6D+00, -5.1D-10, -2.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.176993 2 Br fyzz 113 1.346279 2 Br fyyz
112 -0.799740 2 Br fyyy 115 -0.251750 2 Br fzzz
104 -0.230340 2 Br fyzz 62 -0.202526 2 Br pz
68 -0.151636 2 Br pz 59 -0.099009 2 Br pz
105 0.097571 2 Br fzzz 33 0.085375 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 5.105809D-01
MO Center= 1.6D+00, -3.1D-10, -1.3D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.289559 2 Br fyyz 114 -1.045631 2 Br fyzz
115 -0.686674 2 Br fzzz 112 0.552129 2 Br fyyy
61 -0.206720 2 Br py 103 -0.184141 2 Br fyyz
104 0.173568 2 Br fyzz 67 -0.155183 2 Br py
58 -0.101381 2 Br py 105 0.092531 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.169321D-01
MO Center= 1.6D+00, 6.1D-10, 1.1D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.103500 2 Br fxyz 109 -1.357478 2 Br fxyy
111 1.357376 2 Br fxzz 35 0.321315 1 Cd dyz
100 -0.291537 2 Br fxyz 34 -0.140525 1 Cd dyy
36 0.140552 1 Cd dzz 99 0.127495 2 Br fxyy
101 -0.127534 2 Br fxzz 23 -0.084095 1 Cd dyz
Vector 62 Occ=0.000000D+00 E= 5.172083D-01
MO Center= 1.6D+00, 3.7D-10, 2.4D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.704831 2 Br fxyz 109 1.887918 2 Br fxyy
111 -1.204119 2 Br fxzz 52 -0.694942 2 Br s
5 0.491934 1 Cd s 66 -0.467653 2 Br px
60 -0.405803 2 Br px 90 0.288455 2 Br dxx
35 0.279986 1 Cd dyz 101 0.277148 2 Br fxzz
Vector 63 Occ=0.000000D+00 E= 6.124593D-01
MO Center= 1.1D+00, 1.2D-08, 4.7D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.092107 2 Br fxxy 61 -1.551018 2 Br py
32 -1.279507 1 Cd dxy 108 1.161329 2 Br fxxz
91 -1.017071 2 Br dxy 58 -0.811314 2 Br py
62 -0.582528 2 Br pz 33 -0.480555 1 Cd dxz
85 0.479669 2 Br dxy 104 0.471145 2 Br fyzz
Vector 64 Occ=0.000000D+00 E= 6.308738D-01
MO Center= 1.2D+00, -3.4D-09, 8.9D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.202800 2 Br fxxz 62 -1.716844 2 Br pz
33 -1.240741 1 Cd dxz 107 -1.202904 2 Br fxxy
92 -1.002215 2 Br dxz 59 -0.895179 2 Br pz
61 0.644812 2 Br py 105 0.517736 2 Br fzzz
103 0.500894 2 Br fyyz 86 0.483569 2 Br dxz
Vector 65 Occ=0.000000D+00 E= 6.650515D-01
MO Center= 1.7D+00, -3.4D-08, -3.2D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.592224 2 Br s 5 -7.444321 1 Cd s
51 -6.110799 2 Br s 53 5.683594 2 Br s
87 -4.721894 2 Br dyy 89 -4.726203 2 Br dzz
84 -4.559249 2 Br dxx 90 -4.554605 2 Br dxx
93 -4.219834 2 Br dyy 95 -4.222712 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 6.946255D-01
MO Center= 1.7D+00, 3.7D-08, 1.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.139504 2 Br py 114 -4.997828 2 Br fyzz
112 -4.954488 2 Br fyyy 58 4.786494 2 Br py
67 4.421616 2 Br py 107 -4.423522 2 Br fxxy
62 3.432578 2 Br pz 97 -2.640005 2 Br fxxy
102 -2.620463 2 Br fyyy 104 -2.632366 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 7.181117D-01
MO Center= 1.7D+00, -2.1D-08, 5.7D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.319864 2 Br pz 115 -5.019229 2 Br fzzz
113 -4.977801 2 Br fyyz 59 4.886969 2 Br pz
108 -4.419395 2 Br fxxz 68 4.391320 2 Br pz
61 -3.500320 2 Br py 98 -2.680292 2 Br fxxz
103 -2.661704 2 Br fyyz 105 -2.674877 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 7.185453D-01
MO Center= 1.6D+00, 1.5D-08, -4.4D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.042145 2 Br px 111 -5.718279 2 Br fxzz
109 -5.616030 2 Br fxyy 57 5.274953 2 Br px
106 -5.288776 2 Br fxxx 66 4.934995 2 Br px
99 -2.907276 2 Br fxyy 101 -2.918388 2 Br fxzz
96 -2.839941 2 Br fxxx 63 -2.721651 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.507527D-01
MO Center= -8.6D-02, 1.6D-08, 1.3D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.160340 2 Br s 4 3.303779 1 Cd s
6 -3.074200 1 Cd s 52 2.882605 2 Br s
93 -1.646725 2 Br dyy 95 -1.654203 2 Br dzz
66 -1.401149 2 Br px 111 1.308836 2 Br fxzz
109 1.204477 2 Br fxyy 51 -1.120320 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.724950D-01
MO Center= 1.6D-03, 8.9D-09, 8.9D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.426972 1 Cd s 4 -4.126533 1 Cd s
31 -4.045423 1 Cd dxx 66 -2.825344 2 Br px
90 2.128668 2 Br dxx 34 -2.084516 1 Cd dyy
36 -2.080911 1 Cd dzz 13 -1.914552 1 Cd px
111 1.873409 2 Br fxzz 109 1.790680 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 1.324965D+00
MO Center= 2.7D-01, 2.3D-08, 2.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 62.289603 1 Cd s 52 -45.000481 2 Br s
34 -17.051631 1 Cd dyy 36 -17.052578 1 Cd dzz
31 -16.952687 1 Cd dxx 51 13.299141 2 Br s
84 13.345090 2 Br dxx 87 12.909677 2 Br dyy
89 12.895112 2 Br dzz 28 -8.422157 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.542718D+00
MO Center= -3.9D-01, 9.0D-08, 7.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 59.200039 1 Cd s 52 45.309400 2 Br s
31 -16.742555 1 Cd dxx 34 -15.967727 1 Cd dyy
36 -15.966831 1 Cd dzz 51 -13.789131 2 Br s
87 -13.156573 2 Br dyy 89 -13.117127 2 Br dzz
84 -13.001257 2 Br dxx 53 8.423208 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.547702D+00
MO Center= -9.1D-01, -9.9D-08, -3.6D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.221432 1 Cd py 14 -1.424582 1 Cd py
8 -1.086674 1 Cd py 97 0.876620 2 Br fxxy
61 -0.867525 2 Br py 12 0.834323 1 Cd pz
79 -0.688144 2 Br dxy 85 0.659884 2 Br dxy
15 -0.535043 1 Cd pz 17 0.508644 1 Cd py
Vector 74 Occ=0.000000D+00 E= 1.551982D+00
MO Center= -1.0D+00, 1.4D-08, -3.3D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.283720 1 Cd pz 15 -1.471423 1 Cd pz
9 -1.115095 1 Cd pz 11 -0.857718 1 Cd py
62 -0.843758 2 Br pz 98 0.739289 2 Br fxxz
14 0.552636 1 Cd py 18 0.532600 1 Cd pz
80 -0.518359 2 Br dxz 86 0.485077 2 Br dxz
Vector 75 Occ=0.000000D+00 E= 1.625962D+00
MO Center= 1.6D+00, -4.6D-10, -2.9D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.778658 1 Cd s 52 2.040611 2 Br s
82 1.740854 2 Br dyz 88 -1.734989 2 Br dyz
87 -1.723923 2 Br dyy 81 1.087729 2 Br dyy
83 -0.902894 2 Br dzz 60 -0.894235 2 Br px
31 -0.855354 1 Cd dxx 34 -0.736086 1 Cd dyy
Vector 76 Occ=0.000000D+00 E= 1.628703D+00
MO Center= 1.6D+00, 9.2D-11, 6.9D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.042867 2 Br dyz 88 -2.034662 2 Br dyz
81 -0.893268 2 Br dyy 83 0.893272 2 Br dzz
87 0.889701 2 Br dyy 89 -0.889664 2 Br dzz
94 0.835510 2 Br dyz 76 -0.594560 2 Br dyz
100 -0.513699 2 Br fxyz 93 -0.365329 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.638141D+00
MO Center= 1.3D+00, -1.0D-09, -2.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.443937 2 Br dxy 79 2.391595 2 Br dxy
91 1.047219 2 Br dxy 86 -0.917891 2 Br dxz
80 0.898233 2 Br dxz 11 0.784573 1 Cd py
73 -0.690257 2 Br dxy 61 -0.607586 2 Br py
107 0.609054 2 Br fxxy 14 -0.534001 1 Cd py
Vector 78 Occ=0.000000D+00 E= 1.665380D+00
MO Center= 1.4D+00, -3.8D-10, -5.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.324438 2 Br dxz 80 2.293611 2 Br dxz
92 0.987513 2 Br dxz 85 0.873013 2 Br dxy
79 -0.861435 2 Br dxy 103 0.864273 2 Br fyyz
104 0.842913 2 Br fyzz 74 -0.662375 2 Br dxz
108 0.652330 2 Br fxxz 114 -0.645503 2 Br fyzz
Vector 79 Occ=0.000000D+00 E= 1.671147D+00
MO Center= 1.7D+00, -2.1D-10, 2.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.059990 2 Br fyyz 113 -2.062614 2 Br fyyz
104 -1.423122 2 Br fyzz 114 1.032894 2 Br fyzz
105 -0.927893 2 Br fzzz 102 0.719584 2 Br fyyy
115 0.656155 2 Br fzzz 97 -0.463734 2 Br fxxy
107 0.453626 2 Br fxxy 112 -0.427911 2 Br fyyy
Vector 80 Occ=0.000000D+00 E= 1.672220D+00
MO Center= 1.7D+00, 6.8D-10, 1.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.847678 2 Br fyzz 114 -1.938469 2 Br fyzz
103 1.569076 2 Br fyyz 113 -1.076128 2 Br fyyz
102 -0.965435 2 Br fyyy 86 0.888332 2 Br dxz
80 -0.863477 2 Br dxz 112 0.660572 2 Br fyyy
105 -0.479753 2 Br fzzz 92 -0.414242 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 1.676971D+00
MO Center= 1.7D+00, 9.3D-10, -5.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.648846 2 Br fxyz 110 -2.488278 2 Br fxyz
99 2.467641 2 Br fxyy 5 1.773431 1 Cd s
101 -1.705173 2 Br fxzz 109 -1.642497 2 Br fxyy
111 1.203094 2 Br fxzz 34 -0.483114 1 Cd dyy
36 -0.450905 1 Cd dzz 60 -0.422691 2 Br px
Vector 82 Occ=0.000000D+00 E= 1.678808D+00
MO Center= 1.7D+00, -4.1D-10, -5.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.203015 2 Br fxyz 110 -2.865897 2 Br fxyz
99 -1.837609 2 Br fxyy 101 1.837647 2 Br fxzz
109 1.253010 2 Br fxyy 111 -1.253026 2 Br fxzz
82 0.248268 2 Br dyz 88 -0.245129 2 Br dyz
29 -0.125878 1 Cd dyz 23 0.118917 1 Cd dyz
Vector 83 Occ=0.000000D+00 E= 1.697801D+00
MO Center= 1.2D+00, -1.2D-08, -8.3D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 21.221053 1 Cd s 52 14.922556 2 Br s
31 -6.060492 1 Cd dxx 34 -5.611262 1 Cd dyy
36 -5.616124 1 Cd dzz 89 -5.249824 2 Br dzz
60 -5.080405 2 Br px 87 -4.784155 2 Br dyy
51 -4.445250 2 Br s 30 -2.892796 1 Cd dzz
Vector 84 Occ=0.000000D+00 E= 1.728573D+00
MO Center= 1.7D+00, 1.7D-08, 6.3D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.926671 2 Br fxxy 107 -2.791782 2 Br fxxy
104 -1.417229 2 Br fyzz 61 1.159874 2 Br py
98 1.099197 2 Br fxxz 102 -1.044926 2 Br fyyy
108 -1.048535 2 Br fxxz 85 -0.740270 2 Br dxy
58 0.662861 2 Br py 79 0.627580 2 Br dxy
Vector 85 Occ=0.000000D+00 E= 1.759410D+00
MO Center= 1.7D+00, -2.0D-09, 5.8D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.977075 2 Br fxxz 108 -2.777689 2 Br fxxz
105 -1.193596 2 Br fzzz 62 1.113239 2 Br pz
97 -1.118126 2 Br fxxy 107 1.043242 2 Br fxxy
103 -0.942523 2 Br fyyz 104 0.775249 2 Br fyzz
86 -0.730645 2 Br dxz 59 0.641684 2 Br pz
Vector 86 Occ=0.000000D+00 E= 1.849621D+00
MO Center= 1.5D+00, 1.3D-10, -3.2D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.757042 2 Br s 5 -3.371811 1 Cd s
101 -2.975092 2 Br fxzz 99 -2.504837 2 Br fxyy
111 2.249929 2 Br fxzz 84 -2.149213 2 Br dxx
51 -1.967901 2 Br s 60 1.951621 2 Br px
109 1.938302 2 Br fxyy 87 -1.831782 2 Br dyy
Vector 87 Occ=0.000000D+00 E= 1.894207D+00
MO Center= 6.4D-02, -6.6D-08, -6.9D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.584999 1 Cd s 34 -14.654157 1 Cd dyy
36 -14.655468 1 Cd dzz 31 -13.854178 1 Cd dxx
52 12.313559 2 Br s 60 -11.911543 2 Br px
25 -7.441450 1 Cd dxx 28 -7.429095 1 Cd dyy
30 -7.422923 1 Cd dzz 57 -6.832709 2 Br px
Vector 88 Occ=0.000000D+00 E= 1.993426D+00
MO Center= 1.5D+00, -7.9D-09, -2.7D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.635046 2 Br py 58 13.556001 2 Br py
62 8.876931 2 Br pz 64 -7.960655 2 Br py
112 -7.650633 2 Br fyyy 114 -7.658148 2 Br fyzz
107 -7.554056 2 Br fxxy 97 -6.740618 2 Br fxxy
102 -6.582754 2 Br fyyy 104 -6.564254 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.020121D+00
MO Center= 1.4D+00, 2.8D-09, -6.2D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.457078 2 Br pz 59 13.450318 2 Br pz
61 -8.810072 2 Br py 65 -7.886285 2 Br pz
113 -7.551065 2 Br fyyz 115 -7.557797 2 Br fzzz
108 -7.483986 2 Br fxxz 98 -6.702269 2 Br fxxz
103 -6.555465 2 Br fyyz 105 -6.537904 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.059002D+00
MO Center= 3.4D-01, 7.8D-08, 8.5D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 30.593428 1 Cd s 60 19.006238 2 Br px
52 11.080465 2 Br s 57 10.929521 2 Br px
31 -8.375943 1 Cd dxx 34 -7.850260 1 Cd dyy
36 -7.833120 1 Cd dzz 109 -6.982916 2 Br fxyy
111 -7.009051 2 Br fxzz 63 -6.535257 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.068874D+00
MO Center= -1.2D+00, -1.9D-09, -2.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.183022 1 Cd dyz 23 -1.484603 1 Cd dyz
35 -1.052378 1 Cd dyz 28 -0.956773 1 Cd dyy
30 0.956638 1 Cd dzz 22 0.650608 1 Cd dyy
24 -0.650641 1 Cd dzz 34 0.461083 1 Cd dyy
36 -0.461322 1 Cd dzz 110 -0.417351 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.068895D+00
MO Center= -1.2D+00, -3.1D-09, -1.8D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.913021 1 Cd dyz 23 -1.300967 1 Cd dyz
28 1.159495 1 Cd dyy 30 -1.023081 1 Cd dzz
35 -0.922267 1 Cd dyz 24 0.758337 1 Cd dzz
22 -0.725944 1 Cd dyy 36 0.647625 1 Cd dzz
5 -0.474296 1 Cd s 34 -0.404594 1 Cd dyy
Vector 93 Occ=0.000000D+00 E= 2.150993D+00
MO Center= -1.1D+00, -3.0D-08, -1.1D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.259948 2 Br py 58 3.026757 2 Br py
26 2.778689 1 Cd dxy 62 1.975519 2 Br pz
112 -1.943848 2 Br fyyy 114 -1.946451 2 Br fyzz
64 -1.825334 2 Br py 20 -1.808783 1 Cd dxy
97 -1.747126 2 Br fxxy 32 -1.610974 1 Cd dxy
Vector 94 Occ=0.000000D+00 E= 2.153791D+00
MO Center= -1.0D+00, 5.8D-09, -1.5D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.338393 2 Br pz 59 3.643316 2 Br pz
27 2.750237 1 Cd dxz 61 -2.380560 2 Br py
113 -2.285828 2 Br fyyz 115 -2.288774 2 Br fzzz
65 -2.182759 2 Br pz 98 -2.072123 2 Br fxxz
21 -1.788936 1 Cd dxz 103 -1.685722 2 Br fyyz
Vector 95 Occ=0.000000D+00 E= 2.353613D+00
MO Center= -6.1D-01, -1.0D-07, -9.8D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.590576 1 Cd s 60 11.221426 2 Br px
57 6.404861 2 Br px 34 -4.979291 1 Cd dyy
36 -4.979069 1 Cd dzz 109 -4.040469 2 Br fxyy
111 -4.034218 2 Br fxzz 25 -3.889887 1 Cd dxx
63 -3.816016 2 Br px 106 -3.814446 2 Br fxxx
Vector 96 Occ=0.000000D+00 E= 2.359426D+00
MO Center= -1.3D+00, -1.4D-10, -8.8D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.084555 1 Cd fyyz 45 -1.130196 1 Cd fyzz
46 -0.693395 1 Cd fzzz 43 0.380668 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.359426D+00
MO Center= -1.3D+00, 7.7D-11, -3.3D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.082436 1 Cd fyzz 44 1.135935 1 Cd fyyz
43 -0.695517 1 Cd fyyy 46 -0.374932 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.360276D+00
MO Center= -1.2D+00, 1.6D-10, 4.8D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.734219 1 Cd fxyz 40 -1.371144 1 Cd fxyy
42 1.370724 1 Cd fxzz 100 -0.085523 2 Br fxyz
110 0.083160 2 Br fxyz 99 0.044808 2 Br fxyy
111 0.044024 2 Br fxzz 101 -0.040966 2 Br fxzz
109 -0.039374 2 Br fxyy
Vector 99 Occ=0.000000D+00 E= 2.360276D+00
MO Center= -1.2D+00, 4.0D-10, 1.7D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.741818 1 Cd fxyz 40 1.370150 1 Cd fxyy
42 -1.364002 1 Cd fxzz 5 0.107657 1 Cd s
60 0.097047 2 Br px 100 -0.085840 2 Br fxyz
110 0.083433 2 Br fxyz 111 -0.075609 2 Br fxzz
99 -0.070902 2 Br fxyy 57 0.055227 2 Br px
Vector 100 Occ=0.000000D+00 E= 2.373628D+00
MO Center= -1.2D+00, 9.4D-08, 3.5D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.275055 1 Cd fxxy 61 1.305899 2 Br py
39 0.854463 1 Cd fxxz 107 -0.837834 2 Br fxxy
58 0.763928 2 Br py 45 -0.571577 1 Cd fyzz
43 -0.563956 1 Cd fyyy 62 0.490468 2 Br pz
64 -0.478620 2 Br py 102 -0.408811 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.374494D+00
MO Center= -1.2D+00, -1.5D-08, 4.1D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.273585 1 Cd fxxz 62 1.457558 2 Br pz
108 -0.893820 2 Br fxxz 38 -0.853910 1 Cd fxxy
59 0.850573 2 Br pz 46 -0.567216 1 Cd fzzz
44 -0.560032 1 Cd fyyz 61 -0.547428 2 Br py
65 -0.528396 2 Br pz 103 -0.455198 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.464887D+00
MO Center= -8.6D-01, 8.6D-09, 8.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.334895 2 Br px 52 5.944931 2 Br s
57 4.197763 2 Br px 106 -3.054205 2 Br fxxx
63 -2.447214 2 Br px 99 -2.425027 2 Br fxyy
101 -2.435222 2 Br fxzz 51 -1.996967 2 Br s
87 -1.892822 2 Br dyy 89 -1.897638 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.525196D+00
MO Center= -1.3D+00, 2.2D-09, 2.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.164023 1 Cd s 4 17.056403 1 Cd s
3 -6.439091 1 Cd s 25 -6.132095 1 Cd dxx
52 6.104520 2 Br s 28 -5.875075 1 Cd dyy
30 -5.875434 1 Cd dzz 34 -5.742983 1 Cd dyy
36 -5.742771 1 Cd dzz 22 -5.415657 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 3.998894D+00
MO Center= 1.4D+00, 4.3D-09, 3.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.394031 2 Br px 51 7.237875 2 Br s
49 -6.402885 2 Br s 52 -5.672332 2 Br s
5 5.294841 1 Cd s 50 -4.940669 2 Br s
57 -3.942617 2 Br px 87 2.847695 2 Br dyy
89 2.848199 2 Br dzz 84 2.823298 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.087548D+00
MO Center= 1.7D+00, -4.3D-09, -1.6D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.587316 2 Br py 58 19.577379 2 Br py
62 13.742161 2 Br pz 97 -13.209437 2 Br fxxy
102 -13.181217 2 Br fyyy 104 -13.189053 2 Br fyzz
107 -9.063412 2 Br fxxy 112 -9.101127 2 Br fyyy
114 -9.096548 2 Br fyzz 64 -8.488349 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.125144D+00
MO Center= 1.7D+00, 5.1D-10, -1.3D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.467198 2 Br pz 59 19.509835 2 Br pz
61 -13.697061 2 Br py 98 -13.169782 2 Br fxxz
103 -13.145724 2 Br fyyz 105 -13.153688 2 Br fzzz
108 -9.028243 2 Br fxxz 113 -9.063006 2 Br fyyz
115 -9.058223 2 Br fzzz 65 -8.449542 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.190567D+00
MO Center= 1.8D+00, 2.3D-10, 2.0D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.072925 2 Br px 57 22.041881 2 Br px
96 -14.611759 2 Br fxxx 99 -14.668827 2 Br fxyy
101 -14.681106 2 Br fxzz 106 -10.584655 2 Br fxxx
109 -10.475320 2 Br fxyy 111 -10.467726 2 Br fxzz
63 -9.743124 2 Br px 5 7.347209 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.170362D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193233 1 Cd fxxy 43 -2.188205 1 Cd fyyy
45 -2.188235 1 Cd fyzz 11 2.034205 1 Cd py
8 1.742510 1 Cd py 61 0.856744 2 Br py
39 -0.823730 1 Cd fxxz 44 -0.821804 1 Cd fyyz
46 -0.821858 1 Cd fzzz 14 -0.796060 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.171065D+00
MO Center= -1.2D+00, 2.4D-09, -6.3D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193236 1 Cd fxxz 44 -2.188203 1 Cd fyyz
46 -2.188233 1 Cd fzzz 12 2.034382 1 Cd pz
9 1.742425 1 Cd pz 62 0.863664 2 Br pz
38 0.823731 1 Cd fxxy 43 0.821836 1 Cd fyyy
45 0.821890 1 Cd fyzz 15 -0.796196 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.339511D+00
MO Center= -1.2D+00, 3.4D-10, 3.5D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.534775 1 Cd s 10 -2.519853 1 Cd px
34 -2.504109 1 Cd dyy 36 -2.504037 1 Cd dzz
52 2.458951 2 Br s 37 2.400837 1 Cd fxxx
40 2.374931 1 Cd fxyy 42 2.374990 1 Cd fxzz
31 -2.015490 1 Cd dxx 7 -1.790152 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.005341D+00
MO Center= 1.6D+00, -2.4D-10, -2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.028821 2 Br s 52 41.884407 2 Br s
49 35.716737 2 Br s 51 -20.771897 2 Br s
84 -18.501588 2 Br dxx 87 -18.487755 2 Br dyy
89 -18.485212 2 Br dzz 78 -13.231427 2 Br dxx
81 -13.241759 2 Br dyy 83 -13.244161 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.051090D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.655846 1 Cd s 19 -15.347140 1 Cd dxx
22 -15.380281 1 Cd dyy 24 -15.380281 1 Cd dzz
5 15.187345 1 Cd s 2 -13.792537 1 Cd s
25 -5.546276 1 Cd dxx 28 -5.442439 1 Cd dyy
30 -5.442447 1 Cd dzz 3 4.183225 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.969927D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.462320 1 Cd s 2 -13.881789 1 Cd s
5 10.604796 1 Cd s 19 -10.572719 1 Cd dxx
22 -10.586543 1 Cd dyy 24 -10.586542 1 Cd dzz
3 6.534360 1 Cd s 1 4.384761 1 Cd s
25 -3.430364 1 Cd dxx 28 -3.381928 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738778D+01
MO Center= 1.7D+00, 8.3D-14, 8.2D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.547285 2 Br s 72 -15.972626 2 Br dxx
75 -15.972410 2 Br dyy 77 -15.972412 2 Br dzz
48 15.302553 2 Br s 51 13.111186 2 Br s
50 5.216976 2 Br s 78 -4.088832 2 Br dxx
81 -4.090071 2 Br dyy 83 -4.090073 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190878D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.123483 1 Cd s 2 -6.035303 1 Cd s
19 -3.889149 1 Cd dxx 22 -3.893730 1 Cd dyy
24 -3.893730 1 Cd dzz 5 3.529128 1 Cd s
1 3.375853 1 Cd s 3 2.745327 1 Cd s
25 -1.183733 1 Cd dxx 28 -1.167514 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813130D+02
MO Center= 1.7D+00, -2.9D-16, -1.3D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000675 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209779D+01
MO Center= 1.7D+00, -3.3D-13, -1.3D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968759 2 Br s 49 -0.061511 2 Br s
52 -0.040547 2 Br s 50 -0.032496 2 Br s
72 0.030907 2 Br dxx 75 0.030962 2 Br dyy
77 0.030893 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601296D+01
MO Center= 1.7D+00, -2.2D-14, -8.4D-15, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936290 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.600965D+01
MO Center= 1.7D+00, 3.2D-13, 1.3D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000206 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600823D+01
MO Center= 1.7D+00, -9.1D-15, -3.5D-15, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936287 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.681068D+00
MO Center= 1.7D+00, -4.2D-12, -1.6D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938715 2 Br s 51 0.061877 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.558750D+00
MO Center= 1.7D+00, -2.0D-12, -7.2D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940699 2 Br py 59 0.353306 2 Br pz
61 0.057679 2 Br py 64 0.036006 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.547247D+00
MO Center= 1.7D+00, 3.0D-12, 2.9D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007227 2 Br px 60 0.065432 2 Br px
63 0.036582 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.542336D+00
MO Center= 1.7D+00, -8.1D-13, -1.9D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939548 2 Br pz 58 -0.352874 2 Br py
62 0.054904 2 Br pz 65 0.035788 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.227479D+00
MO Center= -1.3D+00, 8.2D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932426 1 Cd s 2 -0.736016 1 Cd s
4 0.422047 1 Cd s 1 0.205413 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.776832D+00
MO Center= -1.3D+00, -1.3D-08, -4.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823924 1 Cd py 9 0.309446 1 Cd pz
11 0.147523 1 Cd py 12 0.055406 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.776449D+00
MO Center= -1.3D+00, 2.4D-09, -6.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823974 1 Cd pz 8 -0.309465 1 Cd py
12 0.147491 1 Cd pz 11 -0.055394 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.775971D+00
MO Center= -1.3D+00, 4.4D-10, 5.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.880443 1 Cd px 10 0.156803 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.759162D+00
MO Center= 1.7D+00, 1.3D-12, 7.8D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.857491 2 Br dyz 75 0.794486 2 Br dyy
72 -0.608183 2 Br dxx 77 -0.186047 2 Br dzz
82 0.073000 2 Br dyz 81 0.065540 2 Br dyy
78 -0.054257 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.757619D+00
MO Center= 1.7D+00, 1.9D-12, 1.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.568168 2 Br dxy 74 0.588970 2 Br dxz
79 0.134134 2 Br dxy 80 0.050378 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.754184D+00
MO Center= 1.7D+00, 6.1D-13, 7.8D-14, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.260995 2 Br dyz 75 -0.551379 2 Br dyy
77 0.551379 2 Br dzz 82 0.107754 2 Br dyz
81 -0.047116 2 Br dyy 83 0.047116 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.746237D+00
MO Center= 1.7D+00, 1.2D-12, 1.0D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.568016 2 Br dxz 73 -0.588913 2 Br dxy
80 0.134177 2 Br dxz 79 -0.050394 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.745921D+00
MO Center= 1.7D+00, 1.0D-12, 5.5D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.772407 2 Br dzz 72 0.751783 2 Br dxx
76 0.693575 2 Br dyz 83 -0.066973 2 Br dzz
78 0.063526 2 Br dxx 82 0.059191 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.165540D-01
MO Center= 1.6D+00, 3.1D-11, 4.5D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.643532 2 Br s 52 0.402744 2 Br s
51 0.285630 2 Br s 5 0.070415 1 Cd s
87 -0.047858 2 Br dyy 53 0.041957 2 Br s
89 -0.040273 2 Br dzz 49 -0.039867 2 Br s
95 -0.031431 2 Br dzz 93 -0.030264 2 Br dyy
Vector 20 Occ=1.000000D+00 E=-6.915133D-01
MO Center= -1.2D+00, 4.2D-10, 1.4D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.636869 1 Cd dxx 22 -0.372143 1 Cd dyy
25 0.359581 1 Cd dxx 24 -0.268911 1 Cd dzz
28 -0.214743 1 Cd dyy 30 -0.155891 1 Cd dzz
31 0.147439 1 Cd dxx 34 -0.092758 1 Cd dyy
23 -0.090279 1 Cd dyz 36 -0.068396 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.903320D-01
MO Center= -1.2D+00, -7.8D-09, -6.8D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.053326 1 Cd dxy 26 0.599608 1 Cd dxy
21 0.395606 1 Cd dxz 32 0.249465 1 Cd dxy
27 0.225199 1 Cd dxz 33 0.093694 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.900364D-01
MO Center= -1.3D+00, -9.5D-09, -5.5D-11, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.849119 1 Cd dyz 29 0.483996 1 Cd dyz
22 -0.371070 1 Cd dyy 24 0.371047 1 Cd dzz
28 -0.211509 1 Cd dyy 30 0.211496 1 Cd dzz
35 0.199852 1 Cd dyz 34 -0.087336 1 Cd dyy
36 0.087332 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.900146D-01
MO Center= -1.2D+00, 6.9D-09, 1.7D-11, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.736604 1 Cd dyz 24 -0.460641 1 Cd dzz
29 0.419861 1 Cd dyz 22 0.382179 1 Cd dyy
30 -0.262807 1 Cd dzz 28 0.217596 1 Cd dyy
35 0.173366 1 Cd dyz 36 -0.108943 1 Cd dzz
34 0.089422 1 Cd dyy 19 0.078052 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.898599D-01
MO Center= -1.2D+00, 7.6D-09, 4.3D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.053597 1 Cd dxz 27 0.599723 1 Cd dxz
20 -0.395708 1 Cd dxy 33 0.248735 1 Cd dxz
26 -0.225242 1 Cd dxy 32 -0.093419 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.181616D-01
MO Center= 1.1D+00, -3.8D-09, -3.9D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.435499 1 Cd s 60 -0.333826 2 Br px
63 -0.323030 2 Br px 3 -0.198813 1 Cd s
66 -0.166528 2 Br px 4 -0.156580 1 Cd s
2 0.122502 1 Cd s 57 0.109343 2 Br px
19 -0.090144 1 Cd dxx 13 0.086889 1 Cd px
Vector 26 Occ=1.000000D+00 E=-4.859535D-01
MO Center= 1.6D+00, -3.1D-11, 8.3D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.388547 2 Br pz 65 0.348102 2 Br pz
68 0.217669 2 Br pz 61 -0.145930 2 Br py
64 -0.130740 2 Br py 59 -0.105999 2 Br pz
108 0.088074 2 Br fxxz 67 -0.081752 2 Br py
21 -0.065183 1 Cd dxz 115 0.061101 2 Br fzzz
Vector 27 Occ=0.000000D+00 E=-4.770924D-01
MO Center= 1.6D+00, 5.7D-11, 1.9D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.401207 2 Br py 64 0.350815 2 Br py
67 0.221969 2 Br py 62 0.150684 2 Br pz
65 0.131758 2 Br pz 58 -0.101583 2 Br py
107 0.089395 2 Br fxxy 68 0.083367 2 Br pz
20 -0.064988 1 Cd dxy 114 0.060139 2 Br fyzz
Vector 28 Occ=0.000000D+00 E=-4.003968D-01
MO Center= -8.9D-01, 1.2D-08, 1.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.038651 1 Cd s 3 -0.440181 1 Cd s
4 -0.332624 1 Cd s 6 0.298615 1 Cd s
2 0.261191 1 Cd s 63 0.194593 2 Br px
60 0.179296 2 Br px 66 0.113382 2 Br px
52 -0.096873 2 Br s 13 -0.072205 1 Cd px
Vector 29 Occ=0.000000D+00 E=-2.257993D-01
MO Center= -1.1D+00, -1.7D-08, -6.2D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.528602 1 Cd py 17 0.487020 1 Cd py
8 -0.247767 1 Cd py 15 0.198531 1 Cd pz
18 0.182914 1 Cd pz 91 -0.128001 2 Br dxy
9 -0.093056 1 Cd pz 64 -0.070620 2 Br py
61 -0.066438 2 Br py 85 -0.058886 2 Br dxy
Vector 30 Occ=0.000000D+00 E=-2.246624D-01
MO Center= -1.1D+00, 2.8D-09, -7.9D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.525654 1 Cd pz 18 0.487079 1 Cd pz
9 -0.247495 1 Cd pz 14 -0.197424 1 Cd py
17 -0.182936 1 Cd py 92 -0.130113 2 Br dxz
8 0.092954 1 Cd py 65 -0.069846 2 Br pz
86 -0.062245 2 Br dxz 62 -0.060990 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.934767D-01
MO Center= -9.2D-01, 2.2D-09, 2.3D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.627621 1 Cd px 13 0.566428 1 Cd px
53 0.291354 2 Br s 7 -0.257253 1 Cd px
50 -0.190055 2 Br s 52 -0.180099 2 Br s
51 -0.151884 2 Br s 66 0.147013 2 Br px
63 0.127393 2 Br px 6 0.121115 1 Cd s
Vector 32 Occ=0.000000D+00 E=-1.224095D-01
MO Center= 1.1D+00, -1.6D-09, 1.5D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.811797 2 Br s 5 -1.463737 1 Cd s
90 -0.649364 2 Br dxx 51 -0.500272 2 Br s
93 -0.460070 2 Br dyy 84 -0.456957 2 Br dxx
16 -0.417883 1 Cd px 95 -0.418224 2 Br dzz
52 0.412212 2 Br s 87 -0.310056 2 Br dyy
Vector 33 Occ=0.000000D+00 E=-7.977667D-02
MO Center= 2.6D+00, -1.2D-09, 3.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.345221 2 Br px 5 1.050626 1 Cd s
66 -0.520032 2 Br px 60 -0.444146 2 Br px
53 -0.420880 2 Br s 90 0.356109 2 Br dxx
111 0.188811 2 Br fxzz 109 0.187322 2 Br fxyy
34 -0.172950 1 Cd dyy 36 -0.172197 1 Cd dzz
Vector 34 Occ=0.000000D+00 E=-7.905214D-02
MO Center= 2.0D+00, 7.7D-10, -3.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.202394 2 Br pz 70 -0.451594 2 Br py
62 -0.437765 2 Br pz 68 -0.366756 2 Br pz
18 -0.237628 1 Cd pz 61 0.164417 2 Br py
15 -0.162357 1 Cd pz 59 -0.146515 2 Br pz
67 0.137746 2 Br py 113 0.133924 2 Br fyyz
Vector 35 Occ=0.000000D+00 E=-7.512392D-02
MO Center= 2.0D+00, 2.2D-09, 7.0D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.210768 2 Br py 61 -0.500461 2 Br py
71 0.454738 2 Br pz 67 -0.402591 2 Br py
17 -0.228329 1 Cd py 62 -0.187961 2 Br pz
58 -0.180693 2 Br py 14 -0.168777 1 Cd py
114 0.164420 2 Br fyzz 112 0.161995 2 Br fyyy
Vector 36 Occ=0.000000D+00 E=-3.493594D-02
MO Center= 1.6D+00, -9.5D-10, -4.3D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.146733 2 Br dyz 93 -0.501416 2 Br dyy
95 0.501418 2 Br dzz 82 0.174911 2 Br dyz
76 -0.150051 2 Br dyz 88 0.117569 2 Br dyz
35 0.110586 1 Cd dyz 110 -0.100511 2 Br fxyz
81 -0.076481 2 Br dyy 83 0.076481 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-3.080241D-02
MO Center= 1.5D+00, -1.4D-09, -8.7D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.998513 2 Br dyz 95 -0.645028 2 Br dzz
5 -0.616998 1 Cd s 93 0.496763 2 Br dyy
6 0.299676 1 Cd s 34 0.153669 1 Cd dyy
82 0.151285 2 Br dyz 52 0.141877 2 Br s
76 -0.129392 2 Br dyz 89 -0.110779 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-2.708992D-02
MO Center= 7.3D-01, -4.5D-09, 1.7D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.420581 2 Br dxz 18 0.561942 1 Cd pz
91 -0.533541 2 Br dxy 68 -0.357802 2 Br pz
17 -0.211054 1 Cd py 113 0.211242 2 Br fyyz
115 0.210930 2 Br fzzz 71 -0.209557 2 Br pz
80 0.207227 2 Br dxz 33 -0.205508 1 Cd dxz
Vector 39 Occ=0.000000D+00 E=-2.495776D-02
MO Center= 7.0D-01, 4.5D-08, 1.7D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.427044 2 Br dxy 17 0.575454 1 Cd py
92 0.535969 2 Br dxz 67 -0.368481 2 Br py
112 0.217455 2 Br fyyy 18 0.216129 1 Cd pz
32 -0.215300 1 Cd dxy 114 0.216108 2 Br fyzz
61 -0.209241 2 Br py 70 -0.209869 2 Br py
Vector 40 Occ=0.000000D+00 E=-1.137499D-02
MO Center= -8.9D-01, -2.7D-08, -2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.172916 1 Cd s 6 -2.879800 1 Cd s
53 1.151135 2 Br s 36 -0.849811 1 Cd dzz
31 -0.840084 1 Cd dxx 34 -0.835859 1 Cd dyy
52 -0.780770 2 Br s 69 -0.614244 2 Br px
25 -0.569504 1 Cd dxx 28 -0.570727 1 Cd dyy
Vector 41 Occ=0.000000D+00 E= 1.945579D-02
MO Center= -3.5D-01, 4.3D-09, 4.4D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.683297 1 Cd s 16 2.740674 1 Cd px
53 -2.288346 2 Br s 52 1.828128 2 Br s
69 1.775951 2 Br px 66 1.355112 2 Br px
90 -1.252549 2 Br dxx 109 -0.511919 2 Br fxyy
111 -0.513485 2 Br fxzz 13 -0.471839 1 Cd px
Vector 42 Occ=0.000000D+00 E= 5.041290D-02
MO Center= -9.9D-01, -6.6D-09, -2.4D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325617 1 Cd py 17 -1.269819 1 Cd py
67 0.761506 2 Br py 61 0.618367 2 Br py
15 0.497861 1 Cd pz 18 -0.476905 1 Cd pz
112 -0.441473 2 Br fyyy 114 -0.441327 2 Br fyzz
58 0.390372 2 Br py 107 -0.316134 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 5.056370D-02
MO Center= -1.0D+00, 6.8D-10, -1.7D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.322940 1 Cd pz 18 -1.269307 1 Cd pz
68 0.802921 2 Br pz 62 0.659245 2 Br pz
14 -0.496856 1 Cd py 17 0.476713 1 Cd py
113 -0.465088 2 Br fyyz 115 -0.465481 2 Br fzzz
59 0.413383 2 Br pz 108 -0.338244 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 8.766872D-02
MO Center= 1.2D+00, -5.0D-09, -5.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.479112 2 Br s 6 -3.515752 1 Cd s
93 -2.455285 2 Br dyy 95 -2.425770 2 Br dzz
69 -2.265087 2 Br px 52 2.163136 2 Br s
90 -1.419828 2 Br dxx 89 -1.231234 2 Br dzz
87 -1.214996 2 Br dyy 51 -1.200736 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.136856D-01
MO Center= 2.3D+00, 9.6D-10, 6.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.295934 2 Br s 52 2.896864 2 Br s
66 -2.566473 2 Br px 90 -1.935581 2 Br dxx
60 -1.913008 2 Br px 93 -1.478046 2 Br dyy
95 -1.476608 2 Br dzz 106 1.328859 2 Br fxxx
109 1.316703 2 Br fxyy 111 1.319404 2 Br fxzz
Vector 46 Occ=0.000000D+00 E= 1.344118D-01
MO Center= 1.7D+00, 2.1D-09, -5.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.491531 2 Br pz 62 2.503677 2 Br pz
108 -1.799069 2 Br fxxz 113 -1.774751 2 Br fyyz
115 -1.774695 2 Br fzzz 59 1.554026 2 Br pz
71 -1.498973 2 Br pz 67 -1.311336 2 Br py
65 -1.252401 2 Br pz 98 -0.996341 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 1.368451D-01
MO Center= 1.7D+00, -3.5D-09, -1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.489092 2 Br py 61 2.481268 2 Br py
107 -1.787072 2 Br fxxy 112 -1.772915 2 Br fyyy
114 -1.766817 2 Br fyzz 58 1.543809 2 Br py
70 -1.492812 2 Br py 68 1.310421 2 Br pz
64 -1.250559 2 Br py 97 -0.991475 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 1.914662D-01
MO Center= 5.5D-01, -2.1D-08, -2.1D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.907156 2 Br px 60 2.166724 2 Br px
106 -1.852271 2 Br fxxx 109 -1.689558 2 Br fxyy
111 -1.676524 2 Br fxzz 13 1.612603 1 Cd px
90 -1.553907 2 Br dxx 5 -1.390129 1 Cd s
57 1.303182 2 Br px 63 -1.090309 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.362366D-01
MO Center= -1.0D+00, 3.5D-11, -2.5D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.458872 1 Cd dyz 34 -0.638541 1 Cd dyy
36 0.638541 1 Cd dzz 29 -0.497771 1 Cd dyz
110 -0.403683 2 Br fxyz 23 -0.380269 1 Cd dyz
88 -0.290750 2 Br dyz 28 0.217872 1 Cd dyy
30 -0.217871 1 Cd dzz 109 0.176681 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.365935D-01
MO Center= -1.0D+00, -2.0D-10, 1.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.279044 1 Cd dyz 34 0.730891 1 Cd dyy
36 -0.730228 1 Cd dzz 29 -0.436236 1 Cd dyz
110 -0.351360 2 Br fxyz 23 -0.333239 1 Cd dyz
28 -0.250483 1 Cd dyy 30 0.247852 1 Cd dzz
88 -0.244439 2 Br dyz 111 0.216067 2 Br fxzz
Vector 51 Occ=0.000000D+00 E= 3.120400D-01
MO Center= -4.5D-01, 1.8D-10, -4.3D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.785022 1 Cd dxz 108 0.992844 2 Br fxxz
68 -0.821252 2 Br pz 32 -0.670415 1 Cd dxy
27 -0.550748 1 Cd dxz 21 -0.448439 1 Cd dxz
62 -0.444130 2 Br pz 92 0.443820 2 Br dxz
107 -0.372890 2 Br fxxy 86 0.342714 2 Br dxz
Vector 52 Occ=0.000000D+00 E= 3.126103D-01
MO Center= -4.6D-01, -4.0D-11, -3.4D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.795121 1 Cd dxy 107 0.992311 2 Br fxxy
67 -0.838908 2 Br py 33 0.674208 1 Cd dxz
26 -0.552756 1 Cd dxy 91 0.483882 2 Br dxy
20 -0.448613 1 Cd dxy 61 -0.448295 2 Br py
108 0.372691 2 Br fxxz 17 0.314583 1 Cd py
Vector 53 Occ=0.000000D+00 E= 3.701801D-01
MO Center= 1.6D+00, -1.9D-10, -6.3D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.640279 2 Br dyz 94 -1.425046 2 Br dyz
87 -0.717225 2 Br dyy 89 0.717215 2 Br dzz
93 0.623112 2 Br dyy 95 -0.623104 2 Br dzz
35 0.328676 1 Cd dyz 76 -0.260148 2 Br dyz
110 -0.217676 2 Br fxyz 34 -0.143716 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.716457D-01
MO Center= 1.0D+00, -2.3D-09, -2.4D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.218259 1 Cd s 53 -3.211008 2 Br s
52 2.068706 2 Br s 90 -1.956070 2 Br dxx
66 1.871107 2 Br px 16 1.814023 1 Cd px
69 1.318423 2 Br px 89 -1.098412 2 Br dzz
95 1.003205 2 Br dzz 31 0.995821 1 Cd dxx
Vector 55 Occ=0.000000D+00 E= 3.762220D-01
MO Center= 1.6D+00, 1.3D-09, -2.9D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.108575 2 Br dxz 86 2.068422 2 Br dxz
91 0.791934 2 Br dxy 85 -0.776854 2 Br dxy
108 -0.685656 2 Br fxxz 18 -0.371550 1 Cd pz
33 -0.363008 1 Cd dxz 62 0.312402 2 Br pz
74 -0.301666 2 Br dxz 107 0.257516 2 Br fxxy
Vector 56 Occ=0.000000D+00 E= 3.772483D-01
MO Center= 1.3D+00, -1.9D-09, 3.3D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.893193 1 Cd s 52 1.680137 2 Br s
53 -1.671194 2 Br s 90 -1.264134 2 Br dxx
88 -1.232773 2 Br dyz 87 -1.209033 2 Br dyy
66 1.176410 2 Br px 16 1.081572 1 Cd px
94 1.066406 2 Br dyz 93 0.837654 2 Br dyy
Vector 57 Occ=0.000000D+00 E= 3.805652D-01
MO Center= 1.6D+00, 1.1D-09, 4.1D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.093758 2 Br dxy 85 2.072364 2 Br dxy
92 -0.786369 2 Br dxz 86 0.778334 2 Br dxz
107 -0.687397 2 Br fxxy 17 -0.364922 1 Cd py
32 -0.341313 1 Cd dxy 61 0.331295 2 Br py
73 -0.304011 2 Br dxy 108 -0.258172 2 Br fxxz
Vector 58 Occ=0.000000D+00 E= 4.893876D-01
MO Center= 4.2D-01, 7.1D-09, 7.1D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.548516 2 Br s 5 -4.046341 1 Cd s
84 -2.261364 2 Br dxx 31 1.887118 1 Cd dxx
60 1.818979 2 Br px 66 1.667754 2 Br px
93 -1.632192 2 Br dyy 95 -1.585575 2 Br dzz
51 -1.538191 2 Br s 53 1.495851 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.402180D-01
MO Center= 1.6D+00, 3.8D-10, 1.7D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.129655 2 Br fxyz 109 -1.368489 2 Br fxyy
111 1.368490 2 Br fxzz 100 -0.333052 2 Br fxyz
35 0.331171 1 Cd dyz 99 0.145632 2 Br fxyy
101 -0.145633 2 Br fxzz 34 -0.144810 1 Cd dyy
36 0.144809 1 Cd dzz 23 -0.086125 1 Cd dyz
Vector 60 Occ=0.000000D+00 E= 5.425073D-01
MO Center= 1.7D+00, -5.9D-10, 5.7D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.269485 2 Br fyzz 113 1.198772 2 Br fyyz
112 -0.747953 2 Br fyyy 115 -0.422365 2 Br fzzz
104 -0.247058 2 Br fyzz 103 -0.136927 2 Br fyyz
102 0.084094 2 Br fyyy 105 0.040987 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.429019D-01
MO Center= 1.6D+00, 1.4D-09, 1.9D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.739470 2 Br fxyz 111 -1.647776 2 Br fxzz
109 1.484728 2 Br fxyy 100 -0.295069 2 Br fxyz
35 0.287833 1 Cd dyz 99 -0.195541 2 Br fxyy
52 0.190015 2 Br s 34 0.188598 1 Cd dyy
101 0.141863 2 Br fxzz 36 -0.140530 1 Cd dzz
Vector 62 Occ=0.000000D+00 E= 5.434063D-01
MO Center= 1.7D+00, -1.4D-09, -5.9D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.238082 2 Br fyyz 114 -1.279156 2 Br fyzz
115 -0.778009 2 Br fzzz 112 0.341258 2 Br fyyy
103 -0.256856 2 Br fyyz 104 0.110552 2 Br fyzz
105 0.074176 2 Br fzzz 61 0.072936 2 Br py
102 -0.067297 2 Br fyyy 67 0.065158 2 Br py
Vector 63 Occ=0.000000D+00 E= 6.425880D-01
MO Center= 1.1D+00, -2.7D-09, 7.5D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.230356 2 Br fxxz 62 -1.803262 2 Br pz
33 -1.284614 1 Cd dxz 107 -1.213262 2 Br fxxy
92 -1.017057 2 Br dxz 59 -0.939715 2 Br pz
61 0.677278 2 Br py 103 0.541797 2 Br fyyz
105 0.538851 2 Br fzzz 86 0.491214 2 Br dxz
Vector 64 Occ=0.000000D+00 E= 6.460830D-01
MO Center= 1.1D+00, 1.9D-08, 7.2D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.301308 2 Br fxxy 61 -1.938768 2 Br py
32 -1.270625 1 Cd dxy 108 1.239904 2 Br fxxz
58 -1.008918 2 Br py 91 -1.013218 2 Br dxy
62 -0.728156 2 Br pz 102 0.584649 2 Br fyyy
104 0.575926 2 Br fyzz 67 -0.518363 2 Br py
Vector 65 Occ=0.000000D+00 E= 6.858908D-01
MO Center= 1.8D+00, -3.5D-08, -3.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.978687 2 Br s 5 -7.594341 1 Cd s
51 -6.220911 2 Br s 53 5.679391 2 Br s
87 -4.820771 2 Br dyy 89 -4.839452 2 Br dzz
84 -4.692276 2 Br dxx 90 -4.576182 2 Br dxx
93 -4.263451 2 Br dyy 95 -4.250058 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 7.256736D-01
MO Center= 1.7D+00, -3.9D-09, 1.0D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.367331 2 Br pz 113 -5.031469 2 Br fyyz
115 -5.021548 2 Br fzzz 59 4.913101 2 Br pz
68 4.385617 2 Br pz 108 -4.398614 2 Br fxxz
61 -3.517843 2 Br py 98 -2.695747 2 Br fxxz
103 -2.683028 2 Br fyyz 105 -2.684943 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 7.300072D-01
MO Center= 1.7D+00, 1.5D-08, 5.6D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.387669 2 Br py 112 -5.038824 2 Br fyyy
114 -5.013394 2 Br fyzz 58 4.925261 2 Br py
67 4.382297 2 Br py 107 -4.361983 2 Br fxxy
62 3.525475 2 Br pz 97 -2.709735 2 Br fxxy
102 -2.694260 2 Br fyyy 104 -2.696309 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 7.345550D-01
MO Center= 1.4D+00, 1.7D-08, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.023275 2 Br px 109 -5.628542 2 Br fxyy
111 -5.596650 2 Br fxzz 57 5.266707 2 Br px
106 -5.261191 2 Br fxxx 66 4.821710 2 Br px
99 -2.905978 2 Br fxyy 101 -2.910965 2 Br fxzz
96 -2.826128 2 Br fxxx 63 -2.713185 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.717591D-01
MO Center= -5.1D-02, 1.1D-08, 1.2D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.148610 2 Br s 4 3.272504 1 Cd s
6 -3.080020 1 Cd s 52 2.888796 2 Br s
66 -1.688040 2 Br px 93 -1.647214 2 Br dyy
95 -1.640779 2 Br dzz 109 1.613608 2 Br fxyy
111 1.584483 2 Br fxzz 51 -1.121700 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.964953D-01
MO Center= -1.6D-02, 8.0D-09, 8.1D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.474383 1 Cd s 4 -4.109829 1 Cd s
31 -4.067580 1 Cd dxx 66 -2.843902 2 Br px
90 2.111745 2 Br dxx 34 -2.087318 1 Cd dyy
36 -2.089573 1 Cd dzz 13 -1.911997 1 Cd px
109 1.877278 2 Br fxyy 111 1.854750 2 Br fxzz
Vector 71 Occ=0.000000D+00 E= 1.340377D+00
MO Center= 3.4D-01, 2.1D-08, 2.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.645927 1 Cd s 52 -45.922419 2 Br s
34 -16.606840 1 Cd dyy 36 -16.606742 1 Cd dzz
31 -16.493716 1 Cd dxx 51 13.580956 2 Br s
84 13.621193 2 Br dxx 87 13.177057 2 Br dyy
89 13.175883 2 Br dzz 28 -8.203817 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.560061D+00
MO Center= -4.5D-01, 8.3D-08, 8.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.405494 1 Cd s 52 44.291548 2 Br s
31 -17.073099 1 Cd dxx 34 -16.291071 1 Cd dyy
36 -16.291020 1 Cd dzz 51 -13.487251 2 Br s
87 -12.839638 2 Br dyy 89 -12.842593 2 Br dzz
84 -12.715458 2 Br dxx 53 8.340950 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.568769D+00
MO Center= -1.0D+00, -9.2D-08, -3.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.278360 1 Cd py 14 -1.470662 1 Cd py
8 -1.115434 1 Cd py 12 0.855682 1 Cd pz
61 -0.823091 2 Br py 97 0.725878 2 Br fxxy
15 -0.552336 1 Cd pz 79 -0.541016 2 Br dxy
17 0.530319 1 Cd py 85 0.507128 2 Br dxy
Vector 74 Occ=0.000000D+00 E= 1.569233D+00
MO Center= -1.0D+00, 1.6D-08, -4.0D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.272113 1 Cd pz 15 -1.465558 1 Cd pz
9 -1.112726 1 Cd pz 11 -0.853336 1 Cd py
62 -0.846742 2 Br pz 98 0.753449 2 Br fxxz
80 -0.554832 2 Br dxz 14 0.550419 1 Cd py
18 0.528243 1 Cd pz 86 0.519869 2 Br dxz
Vector 75 Occ=0.000000D+00 E= 1.664663D+00
MO Center= 1.6D+00, 1.2D-10, 1.5D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.052469 2 Br dyz 88 -2.030814 2 Br dyz
81 -0.897470 2 Br dyy 83 0.897470 2 Br dzz
87 0.888003 2 Br dyy 89 -0.888001 2 Br dzz
94 0.829680 2 Br dyz 76 -0.597041 2 Br dyz
93 -0.362788 2 Br dyy 95 0.362791 2 Br dzz
Vector 76 Occ=0.000000D+00 E= 1.668139D+00
MO Center= 1.6D+00, 1.8D-10, 1.7D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.794421 2 Br dyz 88 -1.775205 2 Br dyz
89 1.155490 2 Br dzz 83 -1.040277 2 Br dzz
81 1.011597 2 Br dyy 87 -0.874411 2 Br dyy
94 0.725237 2 Br dyz 76 -0.521889 2 Br dyz
5 -0.507986 1 Cd s 93 0.453158 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.678271D+00
MO Center= 1.4D+00, 1.4D-10, -4.2D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.482620 2 Br dxz 80 2.449175 2 Br dxz
92 1.067947 2 Br dxz 85 0.932446 2 Br dxy
79 -0.919885 2 Br dxy 74 -0.706843 2 Br dxz
12 0.637017 1 Cd pz 62 -0.547613 2 Br pz
108 0.548431 2 Br fxxz 98 -0.485043 2 Br fxxz
Vector 78 Occ=0.000000D+00 E= 1.679272D+00
MO Center= 1.4D+00, -7.1D-10, -2.0D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.492032 2 Br dxy 79 2.456583 2 Br dxy
91 1.074201 2 Br dxy 86 -0.935982 2 Br dxz
80 0.922667 2 Br dxz 73 -0.708819 2 Br dxy
11 0.619087 1 Cd py 61 -0.568296 2 Br py
107 0.537961 2 Br fxxy 97 -0.459230 2 Br fxxy
Vector 79 Occ=0.000000D+00 E= 1.715980D+00
MO Center= 1.7D+00, 3.8D-10, 1.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.214735 2 Br fxyz 110 -2.842712 2 Br fxyz
99 -1.843167 2 Br fxyy 101 1.842742 2 Br fxzz
109 1.242805 2 Br fxyy 111 -1.243230 2 Br fxzz
82 0.166910 2 Br dyz 88 -0.165058 2 Br dyz
29 -0.134392 1 Cd dyz 23 0.123745 1 Cd dyz
Vector 80 Occ=0.000000D+00 E= 1.716508D+00
MO Center= 1.2D+00, -6.1D-09, -6.8D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.248180 1 Cd s 52 15.192419 2 Br s
31 -6.331750 1 Cd dxx 34 -5.894762 1 Cd dyy
36 -5.891862 1 Cd dzz 60 -5.422815 2 Br px
87 -5.155966 2 Br dyy 89 -5.072709 2 Br dzz
51 -4.524201 2 Br s 57 -3.098498 2 Br px
Vector 81 Occ=0.000000D+00 E= 1.719684D+00
MO Center= 1.7D+00, 3.9D-10, 3.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.667041 2 Br fxyz 110 -2.470367 2 Br fxyz
101 -2.289992 2 Br fxzz 5 -2.171688 1 Cd s
99 1.903283 2 Br fxyy 109 -1.476279 2 Br fxyy
111 1.348594 2 Br fxzz 52 -1.314595 2 Br s
31 0.597301 1 Cd dxx 36 0.585975 1 Cd dzz
Vector 82 Occ=0.000000D+00 E= 1.723173D+00
MO Center= 1.7D+00, -4.1D-10, -3.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.040835 2 Br fyzz 114 -2.057087 2 Br fyzz
103 1.623183 2 Br fyyz 113 -1.056654 2 Br fyyz
102 -1.009085 2 Br fyyy 112 0.665423 2 Br fyyy
105 -0.553067 2 Br fzzz 115 0.406303 2 Br fzzz
98 0.091512 2 Br fxxz 62 -0.054139 2 Br pz
Vector 83 Occ=0.000000D+00 E= 1.723912D+00
MO Center= 1.7D+00, -6.6D-10, -3.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.012187 2 Br fyyz 113 -1.997446 2 Br fyyz
104 -1.669219 2 Br fyzz 114 1.195503 2 Br fyzz
105 -1.025131 2 Br fzzz 115 0.716725 2 Br fzzz
102 0.500263 2 Br fyyy 97 0.286080 2 Br fxxy
112 -0.262976 2 Br fyyy 107 -0.155120 2 Br fxxy
Vector 84 Occ=0.000000D+00 E= 1.771843D+00
MO Center= 1.7D+00, -2.2D-09, 6.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.984131 2 Br fxxz 108 -2.813184 2 Br fxxz
103 -1.195907 2 Br fyyz 62 1.182326 2 Br pz
105 -1.143487 2 Br fzzz 97 -1.120757 2 Br fxxy
107 1.056557 2 Br fxxy 86 -0.706522 2 Br dxz
59 0.681234 2 Br pz 80 0.598476 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 1.776566D+00
MO Center= 1.7D+00, 1.2D-08, 4.7D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.941366 2 Br fxxy 107 -2.857016 2 Br fxxy
61 1.334522 2 Br py 102 -1.236963 2 Br fyyy
98 1.104698 2 Br fxxz 108 -1.073016 2 Br fxxz
104 -1.061547 2 Br fyzz 58 0.772258 2 Br py
103 -0.692990 2 Br fyyz 85 -0.682409 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 1.875918D+00
MO Center= 1.5D+00, -7.9D-11, -8.5D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.499262 2 Br s 5 -4.102747 1 Cd s
99 -2.903093 2 Br fxyy 101 -2.814344 2 Br fxzz
60 2.397226 2 Br px 84 -2.033787 2 Br dxx
109 1.968205 2 Br fxyy 111 1.910537 2 Br fxzz
51 -1.874317 2 Br s 106 -1.848645 2 Br fxxx
Vector 87 Occ=0.000000D+00 E= 1.913934D+00
MO Center= 9.8D-02, -7.1D-08, -7.0D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 53.960110 1 Cd s 34 -14.498839 1 Cd dyy
36 -14.498861 1 Cd dzz 31 -13.711689 1 Cd dxx
60 -12.055562 2 Br px 52 11.837448 2 Br s
25 -7.364488 1 Cd dxx 28 -7.336729 1 Cd dyy
30 -7.337480 1 Cd dzz 57 -6.914804 2 Br px
Vector 88 Occ=0.000000D+00 E= 2.028909D+00
MO Center= 1.4D+00, 1.8D-09, -3.6D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.551429 2 Br pz 59 13.504229 2 Br pz
61 -8.851109 2 Br py 65 -7.917196 2 Br pz
113 -7.591239 2 Br fyyz 115 -7.585257 2 Br fzzz
108 -7.494815 2 Br fxxz 98 -6.747256 2 Br fxxz
103 -6.557612 2 Br fyyz 105 -6.569320 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.031371D+00
MO Center= 1.4D+00, -9.0D-09, -3.0D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.437124 2 Br py 58 13.440090 2 Br py
62 8.808166 2 Br pz 64 -7.883225 2 Br py
112 -7.561801 2 Br fyyy 114 -7.546166 2 Br fyzz
107 -7.447722 2 Br fxxy 97 -6.736069 2 Br fxxy
102 -6.514771 2 Br fyyy 104 -6.542999 2 Br fyzz
Vector 90 Occ=0.000000D+00 E= 2.075474D+00
MO Center= 3.1D-01, 8.3D-08, 8.3D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.751932 1 Cd s 60 18.795478 2 Br px
52 11.101617 2 Br s 57 10.806358 2 Br px
31 -8.654282 1 Cd dxx 34 -8.143961 1 Cd dyy
36 -8.172165 1 Cd dzz 109 -6.977080 2 Br fxyy
111 -6.976225 2 Br fxzz 63 -6.462080 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.085421D+00
MO Center= -1.2D+00, -1.2D-09, -2.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.182632 1 Cd dyz 23 -1.481014 1 Cd dyz
35 -1.052239 1 Cd dyz 28 -0.957491 1 Cd dyy
30 0.957923 1 Cd dzz 22 0.649897 1 Cd dyy
24 -0.649798 1 Cd dzz 34 0.462087 1 Cd dyy
36 -0.461327 1 Cd dzz 110 -0.428729 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.085467D+00
MO Center= -1.2D+00, -1.3D-09, -9.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.914609 1 Cd dyz 23 -1.299116 1 Cd dyz
30 -1.212585 1 Cd dzz 28 0.969122 1 Cd dyy
35 -0.923119 1 Cd dyz 5 0.834568 1 Cd s
22 -0.768118 1 Cd dyy 34 -0.740174 1 Cd dyy
24 0.712232 1 Cd dzz 60 0.511145 2 Br px
Vector 93 Occ=0.000000D+00 E= 2.168503D+00
MO Center= -1.0D+00, -3.1D-08, -1.2D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.129904 2 Br py 58 3.523956 2 Br py
26 2.756388 1 Cd dxy 62 2.302004 2 Br pz
112 -2.221134 2 Br fyyy 114 -2.217940 2 Br fyzz
64 -2.113130 2 Br py 97 -2.016363 2 Br fxxy
20 -1.789247 1 Cd dxy 102 -1.619167 2 Br fyyy
Vector 94 Occ=0.000000D+00 E= 2.168943D+00
MO Center= -1.0D+00, 5.2D-09, -1.4D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.987679 2 Br pz 59 3.442285 2 Br pz
27 2.761090 1 Cd dxz 61 -2.248548 2 Br py
113 -2.172679 2 Br fyyz 115 -2.171553 2 Br fzzz
65 -2.064599 2 Br pz 98 -1.970148 2 Br fxxz
21 -1.792324 1 Cd dxz 33 -1.602416 1 Cd dxz
Vector 95 Occ=0.000000D+00 E= 2.360920D+00
MO Center= -1.3D+00, 2.3D-11, -1.9D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.062343 1 Cd fyyz 45 -1.169769 1 Cd fyzz
46 -0.685827 1 Cd fzzz 43 0.394576 1 Cd fyyy
Vector 96 Occ=0.000000D+00 E= 2.360920D+00
MO Center= -1.3D+00, -1.5D-10, 3.3D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.059935 1 Cd fyzz 44 1.176694 1 Cd fyyz
43 -0.688236 1 Cd fyyy 46 -0.387652 1 Cd fzzz
Vector 97 Occ=0.000000D+00 E= 2.362155D+00
MO Center= -1.2D+00, 2.4D-10, 5.5D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.890949 1 Cd fxyz 40 -1.287936 1 Cd fxyy
42 1.287874 1 Cd fxzz 100 -0.095039 2 Br fxyz
110 0.091281 2 Br fxyz 101 -0.042712 2 Br fxzz
99 0.041975 2 Br fxyy 109 -0.041133 2 Br fxyy
111 0.040203 2 Br fxzz 29 -0.026540 1 Cd dyz
Vector 98 Occ=0.000000D+00 E= 2.362155D+00
MO Center= -1.2D+00, 6.5D-10, 1.4D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.575584 1 Cd fxyz 40 1.448710 1 Cd fxyy
42 -1.441975 1 Cd fxzz 5 -0.214091 1 Cd s
60 -0.133923 2 Br px 109 0.095839 2 Br fxyy
101 0.087361 2 Br fxzz 100 -0.085107 2 Br fxyz
110 0.081602 2 Br fxyz 57 -0.076357 2 Br px
Vector 99 Occ=0.000000D+00 E= 2.367276D+00
MO Center= -6.2D-01, -2.0D-07, -2.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.702268 1 Cd s 60 11.143576 2 Br px
57 6.361385 2 Br px 34 -5.012920 1 Cd dyy
36 -5.013660 1 Cd dzz 109 -4.004748 2 Br fxyy
111 -4.006530 2 Br fxzz 25 -3.910989 1 Cd dxx
63 -3.791754 2 Br px 106 -3.787876 2 Br fxxx
Vector 100 Occ=0.000000D+00 E= 2.376541D+00
MO Center= -1.2D+00, 2.1D-07, 8.0D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.270873 1 Cd fxxy 61 1.451824 2 Br py
107 -0.899614 2 Br fxxy 39 0.852864 1 Cd fxxz
58 0.847489 2 Br py 45 -0.571950 1 Cd fyzz
43 -0.562982 1 Cd fyyy 62 0.545258 2 Br pz
64 -0.526689 2 Br py 102 -0.456205 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.376835D+00
MO Center= -1.2D+00, -3.5D-08, 9.4D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.271021 1 Cd fxxz 62 1.463746 2 Br pz
108 -0.901539 2 Br fxxz 38 -0.852919 1 Cd fxxy
59 0.853914 2 Br pz 46 -0.567443 1 Cd fzzz
44 -0.558624 1 Cd fyyz 61 -0.549732 2 Br py
65 -0.529604 2 Br pz 103 -0.459994 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.469277D+00
MO Center= -8.5D-01, 9.4D-09, 9.4D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.484664 2 Br px 52 6.069857 2 Br s
57 4.284546 2 Br px 106 -3.113350 2 Br fxxx
63 -2.498782 2 Br px 99 -2.484374 2 Br fxyy
101 -2.484532 2 Br fxzz 51 -2.027670 2 Br s
87 -1.934396 2 Br dyy 89 -1.933015 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.541840D+00
MO Center= -1.3D+00, 2.3D-09, 2.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.132853 1 Cd s 4 17.041326 1 Cd s
3 -6.444197 1 Cd s 25 -6.129024 1 Cd dxx
52 6.074568 2 Br s 28 -5.871844 1 Cd dyy
30 -5.872179 1 Cd dzz 34 -5.734404 1 Cd dyy
36 -5.734213 1 Cd dzz 22 -5.404740 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 4.020351D+00
MO Center= 1.4D+00, 3.1D-09, 3.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.557731 2 Br px 51 7.289119 2 Br s
49 -6.432441 2 Br s 52 -5.825404 2 Br s
5 5.173903 1 Cd s 50 -4.985401 2 Br s
57 -4.030619 2 Br px 87 2.900540 2 Br dyy
89 2.896742 2 Br dzz 84 2.872147 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.135763D+00
MO Center= 1.7D+00, 5.5D-10, -1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.441821 2 Br pz 59 19.496032 2 Br pz
61 -13.697035 2 Br py 98 -13.160900 2 Br fxxz
103 -13.147545 2 Br fyyz 105 -13.144300 2 Br fzzz
108 -9.021545 2 Br fxxz 113 -9.049247 2 Br fyyz
115 -9.051357 2 Br fzzz 65 -8.442346 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.138040D+00
MO Center= 1.7D+00, -3.1D-09, -1.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.475931 2 Br py 58 19.516938 2 Br py
62 13.709860 2 Br pz 97 -13.165722 2 Br fxxy
102 -13.158021 2 Br fyyy 104 -13.151799 2 Br fyzz
107 -9.033837 2 Br fxxy 112 -9.058378 2 Br fyyy
114 -9.061972 2 Br fyzz 64 -8.456439 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.208009D+00
MO Center= 1.8D+00, 1.9D-10, 1.9D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.014897 2 Br px 57 22.010767 2 Br px
99 -14.665718 2 Br fxyy 96 -14.588987 2 Br fxxx
101 -14.659921 2 Br fxzz 106 -10.571633 2 Br fxxx
109 -10.447113 2 Br fxyy 111 -10.450975 2 Br fxzz
63 -9.728289 2 Br px 5 7.371380 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.180020D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193825 1 Cd fxxy 43 -2.188388 1 Cd fyyy
45 -2.188419 1 Cd fyzz 11 2.037910 1 Cd py
8 1.740690 1 Cd py 61 0.861928 2 Br py
39 -0.823953 1 Cd fxxz 44 -0.821870 1 Cd fyyz
46 -0.821928 1 Cd fzzz 14 -0.797337 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.180564D+00
MO Center= -1.2D+00, 2.4D-09, -6.2D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193811 1 Cd fxxz 44 -2.188387 1 Cd fyyz
46 -2.188419 1 Cd fzzz 12 2.038035 1 Cd pz
9 1.740619 1 Cd pz 62 0.860435 2 Br pz
38 0.823947 1 Cd fxxy 43 0.821905 1 Cd fyyy
45 0.821963 1 Cd fyzz 15 -0.797390 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.348474D+00
MO Center= -1.2D+00, 3.4D-10, 3.4D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.550291 1 Cd s 10 -2.523772 1 Cd px
34 -2.509480 1 Cd dyy 36 -2.509425 1 Cd dzz
52 2.435230 2 Br s 37 2.401394 1 Cd fxxx
40 2.375088 1 Cd fxyy 42 2.375133 1 Cd fxzz
31 -2.020778 1 Cd dxx 7 -1.788286 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.031983D+00
MO Center= 1.6D+00, -2.3D-10, -2.3D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.020960 2 Br s 52 41.871302 2 Br s
49 35.709540 2 Br s 51 -20.762952 2 Br s
84 -18.497404 2 Br dxx 87 -18.479007 2 Br dyy
89 -18.480239 2 Br dzz 78 -13.230387 2 Br dxx
81 -13.244588 2 Br dyy 83 -13.243312 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.052044D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.669311 1 Cd s 19 -15.349712 1 Cd dxx
22 -15.382683 1 Cd dyy 24 -15.382689 1 Cd dzz
5 15.186133 1 Cd s 2 -13.793318 1 Cd s
25 -5.547832 1 Cd dxx 28 -5.444139 1 Cd dyy
30 -5.444136 1 Cd dzz 3 4.178133 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.970338D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.465967 1 Cd s 2 -13.882951 1 Cd s
5 10.606940 1 Cd s 19 -10.574138 1 Cd dxx
22 -10.587961 1 Cd dyy 24 -10.587960 1 Cd dzz
3 6.534318 1 Cd s 1 4.384986 1 Cd s
25 -3.431038 1 Cd dxx 28 -3.382588 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.739101D+01
MO Center= 1.7D+00, 8.4D-14, 8.3D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.546548 2 Br s 72 -15.972605 2 Br dxx
75 -15.972405 2 Br dyy 77 -15.972390 2 Br dzz
48 15.302386 2 Br s 51 13.111569 2 Br s
50 5.215971 2 Br s 78 -4.088491 2 Br dxx
81 -4.089695 2 Br dyy 83 -4.089736 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190892D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.124132 1 Cd s 2 -6.035579 1 Cd s
19 -3.889417 1 Cd dxx 22 -3.893999 1 Cd dyy
24 -3.893999 1 Cd dzz 5 3.529475 1 Cd s
1 3.375927 1 Cd s 3 2.745383 1 Cd s
25 -1.183845 1 Cd dxx 28 -1.167623 1 Cd dyy
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 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 29 30
overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 37 36 39 40 38
overlap 0.997 0.988 0.998 0.995 1.000 0.903 0.999 0.999 0.901 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.985 1.000 0.997 0.991 0.994 0.998 0.999 0.995 1.000 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 56 53 57 54 55 58 60 62
overlap 0.993 0.999 0.974 0.999 0.993 0.980 1.000 0.991 0.998 0.996
alpha 61 62 63 64 65 66 67 68 69 70
beta 59 61 64 63 65 67 66 68 69 70
overlap 1.000 0.994 0.997 0.998 0.996 0.997 0.999 0.995 0.998 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 83 82
overlap 1.000 0.999 0.997 1.000 0.965 0.999 0.995 0.946 0.965 0.937
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 79 80 85 84 86 87 89 88 90
overlap 0.975 0.999 0.952 0.968 0.990 0.991 0.999 0.999 1.000 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 99 95 96 97 98 100
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.998 0.998 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
center of mass
--------------
x = -0.10147469 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1413.362871143455 0.000000000000
0.000000000000 0.000000000000 1413.362871143455
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.601052 -31.931048 -30.686084 62.016080
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 -16.827131 -246.064170 -223.703501 452.940539
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 -24.372088 -14.819532 -9.552555 0.000000
2 0 1 1 0.595109 -0.079945 0.675053 0.000000
2 0 0 2 -25.733090 -14.636700 -11.096390 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.363393 0.000000 0.000000 -0.000097 -0.000000 -0.000000
2 Br 3.122398 0.000000 0.000000 0.000097 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.20 | 2.18 |
----------------------------------------
| WALL | 0.24 | 2.43 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -2741.25524220 -3.2D-05 0.00010 0.00010 0.01617 0.02800 171.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.90296 0.00010
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Time after variat. SCF: 173.4
Time prior to 1st pass: 173.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240128
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.5,diis 1 -2741.2552423056 -2.87D+03 6.44D-06 1.23D-06 175.7
8.15D-06 1.07D-06
d= 0,ls=0.5,diis 2 -2741.2552423864 -8.08D-08 2.28D-06 2.92D-08 177.8
2.82D-06 3.09D-08
Total DFT energy = -2741.255242408811
One electron energy = -4119.800675112239
Coulomb energy = 1356.891014759271
Exchange-Corr. energy = -106.047377570096
Nuclear repulsion energy = 127.701795514253
Numeric. integr. density = 53.999999924817
Total iterative time = 6.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813157D+02
MO Center= 1.7D+00, -3.6D-16, -1.6D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000677 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209923D+01
MO Center= 1.7D+00, -4.2D-13, -1.7D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968911 2 Br s 49 -0.061196 2 Br s
52 -0.040519 2 Br s 50 -0.032369 2 Br s
72 0.030767 2 Br dxx 75 0.030844 2 Br dyy
77 0.030749 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601734D+01
MO Center= 1.7D+00, 6.7D-14, 2.5D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936287 2 Br py 56 0.351649 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.601162D+01
MO Center= 1.7D+00, 3.1D-13, 1.4D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000204 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600947D+01
MO Center= 1.7D+00, -4.9D-15, -2.4D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936286 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.684765D+00
MO Center= 1.7D+00, -5.9D-12, -2.2D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938191 2 Br s 51 0.062731 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.566194D+00
MO Center= 1.7D+00, -2.0D-12, -7.4D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940511 2 Br py 59 0.353236 2 Br pz
61 0.058537 2 Br py 64 0.036846 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.550314D+00
MO Center= 1.7D+00, 3.1D-12, 3.0D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007345 2 Br px 60 0.066118 2 Br px
63 0.036800 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.544254D+00
MO Center= 1.7D+00, -1.4D-12, -2.3D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939487 2 Br pz 58 -0.352851 2 Br py
62 0.055054 2 Br pz 65 0.035974 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.228746D+00
MO Center= -1.2D+00, 8.3D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934278 1 Cd s 2 -0.737933 1 Cd s
4 0.425859 1 Cd s 1 0.205817 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.778933D+00
MO Center= -1.2D+00, -1.3D-08, -4.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823392 1 Cd py 9 0.309247 1 Cd pz
11 0.149710 1 Cd py 12 0.056228 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.778426D+00
MO Center= -1.2D+00, 2.4D-09, -5.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823419 1 Cd pz 8 -0.309257 1 Cd py
12 0.149692 1 Cd pz 11 -0.056221 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.777473D+00
MO Center= -1.2D+00, 3.5D-10, 3.9D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.879184 1 Cd px 10 0.159448 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.767680D+00
MO Center= 1.7D+00, 1.5D-12, 8.5D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.870745 2 Br dyz 75 0.793206 2 Br dyy
72 -0.590635 2 Br dxx 77 -0.202483 2 Br dzz
82 0.078056 2 Br dyz 81 0.071033 2 Br dyy
78 -0.053015 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.764882D+00
MO Center= 1.7D+00, 1.7D-12, 1.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.565812 2 Br dxy 74 0.588085 2 Br dxz
79 0.139556 2 Br dxy 80 0.052414 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.760331D+00
MO Center= 1.7D+00, 5.2D-13, 4.5D-14, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.259407 2 Br dyz 75 -0.550685 2 Br dyy
77 0.550685 2 Br dzz 82 0.111408 2 Br dyz
81 -0.048714 2 Br dyy 83 0.048714 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.748403D+00
MO Center= 1.7D+00, 9.9D-13, 8.6D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567359 2 Br dxz 73 -0.588666 2 Br dxy
80 0.135718 2 Br dxz 79 -0.050973 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.748055D+00
MO Center= 1.7D+00, 8.9D-13, 5.1D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.764604 2 Br dxx 77 -0.767837 2 Br dzz
76 0.674322 2 Br dyz 83 -0.066632 2 Br dzz
78 0.066050 2 Br dxx 82 0.058408 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.568848D-01
MO Center= 1.6D+00, 3.9D-11, 4.7D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.636089 2 Br s 52 0.406852 2 Br s
51 0.270339 2 Br s 5 0.081139 1 Cd s
53 0.052752 2 Br s 89 -0.050310 2 Br dzz
84 -0.039121 2 Br dxx 49 -0.038519 2 Br s
93 -0.037440 2 Br dyy 95 -0.037138 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-6.992790D-01
MO Center= -1.2D+00, 1.1D-10, -1.0D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.632341 1 Cd dxx 25 0.362930 1 Cd dxx
22 -0.359581 1 Cd dyy 24 -0.276575 1 Cd dzz
28 -0.207714 1 Cd dyy 31 0.162570 1 Cd dxx
30 -0.159931 1 Cd dzz 34 -0.091736 1 Cd dyy
23 -0.072590 1 Cd dyz 36 -0.070811 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.981257D-01
MO Center= -1.2D+00, -4.1D-09, -2.5D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.042865 1 Cd dxy 26 0.600194 1 Cd dxy
21 0.391677 1 Cd dxz 32 0.264546 1 Cd dxy
27 0.225420 1 Cd dxz 33 0.099358 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.975210D-01
MO Center= -1.2D+00, -4.2D-09, -8.5D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.841807 1 Cd dyz 29 0.484348 1 Cd dyz
22 -0.367804 1 Cd dyy 24 0.367780 1 Cd dzz
28 -0.211622 1 Cd dyy 30 0.211608 1 Cd dzz
35 0.211866 1 Cd dyz 34 -0.092568 1 Cd dyy
36 0.092563 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.975045D-01
MO Center= -1.2D+00, 2.1D-09, 4.4D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.731991 1 Cd dyz 24 -0.450273 1 Cd dzz
29 0.421161 1 Cd dyz 22 0.387430 1 Cd dyy
30 -0.259174 1 Cd dzz 28 0.222809 1 Cd dyy
35 0.184228 1 Cd dyz 36 -0.113550 1 Cd dzz
34 0.097283 1 Cd dyy 19 0.062669 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.973719D-01
MO Center= -1.2D+00, 4.1D-09, 1.0D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.043949 1 Cd dxz 27 0.600779 1 Cd dxz
20 -0.392084 1 Cd dxy 33 0.264096 1 Cd dxz
26 -0.225639 1 Cd dxy 32 -0.099188 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.504346D-01
MO Center= 1.6D+00, -3.4D-10, -1.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.368294 2 Br py 64 0.362658 2 Br py
67 0.181793 2 Br py 62 0.138324 2 Br pz
65 0.136206 2 Br pz 58 -0.123431 2 Br py
107 0.083569 2 Br fxxy 102 0.076680 2 Br fyyy
20 -0.074285 1 Cd dxy 112 0.074124 2 Br fyyy
Vector 26 Occ=1.000000D+00 E=-5.406160D-01
MO Center= 1.1D+00, -2.9D-09, -3.1D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.485152 1 Cd s 63 -0.332217 2 Br px
60 -0.323162 2 Br px 3 -0.193726 1 Cd s
4 -0.177185 1 Cd s 66 -0.155368 2 Br px
2 0.121657 1 Cd s 57 0.119770 2 Br px
19 -0.090949 1 Cd dxx 106 -0.085347 2 Br fxxx
Vector 27 Occ=1.000000D+00 E=-5.021833D-01
MO Center= 1.6D+00, -3.3D-11, 7.8D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.380924 2 Br pz 65 0.351882 2 Br pz
68 0.207042 2 Br pz 61 -0.143066 2 Br py
64 -0.132159 2 Br py 59 -0.111537 2 Br pz
108 0.085959 2 Br fxxz 67 -0.077760 2 Br py
113 0.072954 2 Br fyyz 103 0.068127 2 Br fyyz
Vector 28 Occ=1.000000D+00 E=-4.303908D-01
MO Center= -9.7D-01, 1.8D-08, 1.8D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.190543 1 Cd s 3 -0.437456 1 Cd s
4 -0.383835 1 Cd s 6 0.270867 1 Cd s
2 0.262425 1 Cd s 63 0.189904 2 Br px
60 0.162574 2 Br px 31 -0.102445 1 Cd dxx
36 -0.102357 1 Cd dzz 66 0.102630 2 Br px
Vector 29 Occ=0.000000D+00 E=-2.520503D-01
MO Center= -1.1D+00, -2.3D-08, -7.7D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.540889 1 Cd py 17 0.488237 1 Cd py
8 -0.249883 1 Cd py 15 0.203146 1 Cd pz
18 0.183371 1 Cd pz 91 -0.097980 2 Br dxy
9 -0.093851 1 Cd pz 85 -0.075286 2 Br dxy
64 -0.060572 2 Br py 11 -0.053395 1 Cd py
Vector 30 Occ=0.000000D+00 E=-2.487868D-01
MO Center= -1.2D+00, 5.2D-09, -1.0D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.544906 1 Cd pz 18 0.496685 1 Cd pz
9 -0.251287 1 Cd pz 14 -0.204655 1 Cd py
17 -0.186544 1 Cd py 8 0.094378 1 Cd py
92 -0.076949 2 Br dxz 62 -0.067626 2 Br pz
86 -0.064800 2 Br dxz 65 -0.058953 2 Br pz
Vector 31 Occ=0.000000D+00 E=-2.192047D-01
MO Center= -1.1D+00, 4.0D-09, 3.7D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.697590 1 Cd px 13 0.589943 1 Cd px
7 -0.260452 1 Cd px 66 0.227444 2 Br px
6 0.192489 1 Cd s 52 -0.167706 2 Br s
50 -0.165043 2 Br s 60 0.149850 2 Br px
51 -0.125385 2 Br s 63 0.111960 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.380390D-01
MO Center= 1.1D+00, 5.2D-09, 5.3D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.637692 2 Br s 5 -1.547415 1 Cd s
90 -0.605233 2 Br dxx 51 -0.472043 2 Br s
95 -0.427919 2 Br dzz 84 -0.420310 2 Br dxx
16 -0.386092 1 Cd px 93 -0.326428 2 Br dyy
52 0.318044 2 Br s 69 -0.314599 2 Br px
Vector 33 Occ=0.000000D+00 E=-9.113265D-02
MO Center= 2.0D+00, -5.1D-08, -1.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.138590 2 Br py 71 0.427631 2 Br pz
61 -0.345594 2 Br py 67 -0.237782 2 Br py
17 -0.204097 1 Cd py 14 -0.171666 1 Cd py
62 -0.129799 2 Br pz 91 0.128754 2 Br dxy
85 0.110997 2 Br dxy 58 -0.093556 2 Br py
Vector 34 Occ=0.000000D+00 E=-8.991777D-02
MO Center= 2.5D+00, 5.0D-08, 1.9D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.320440 1 Cd s 69 1.191911 2 Br px
66 -0.601449 2 Br px 60 -0.470488 2 Br px
90 0.395414 2 Br dxx 6 -0.285744 1 Cd s
16 -0.253901 1 Cd px 52 -0.238211 2 Br s
109 0.232361 2 Br fxyy 111 0.218733 2 Br fxzz
Vector 35 Occ=0.000000D+00 E=-8.376016D-02
MO Center= 2.0D+00, -8.1D-10, -9.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.187293 2 Br pz 70 -0.445922 2 Br py
62 -0.411545 2 Br pz 68 -0.341416 2 Br pz
18 -0.206532 1 Cd pz 15 -0.179484 1 Cd pz
61 0.154567 2 Br py 59 -0.131179 2 Br pz
67 0.128229 2 Br py 113 0.125337 2 Br fyyz
Vector 36 Occ=0.000000D+00 E=-5.759152D-02
MO Center= 1.3D+00, 1.8D-08, 7.3D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.522526 1 Cd s 94 0.901153 2 Br dyz
93 0.711735 2 Br dyy 6 -0.580516 1 Cd s
95 -0.318732 2 Br dzz 53 -0.314181 2 Br s
36 -0.296893 1 Cd dzz 52 -0.251332 2 Br s
31 -0.246614 1 Cd dxx 87 0.216032 2 Br dyy
Vector 37 Occ=0.000000D+00 E=-5.689729D-02
MO Center= 1.6D+00, 3.0D-09, -1.5D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.089387 2 Br dyz 93 -0.476340 2 Br dyy
95 0.476340 2 Br dzz 88 0.184425 2 Br dyz
82 0.183022 2 Br dyz 76 -0.163238 2 Br dyz
35 0.105822 1 Cd dyz 110 -0.097773 2 Br fxyz
87 -0.080641 2 Br dyy 89 0.080640 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-5.331883D-02
MO Center= 7.5D-01, 1.5D-08, 8.3D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.354345 2 Br dxy 17 0.555442 1 Cd py
92 0.508663 2 Br dxz 67 -0.352514 2 Br py
85 0.243953 2 Br dxy 70 -0.224701 2 Br py
79 0.219087 2 Br dxy 18 0.208612 1 Cd pz
61 -0.209115 2 Br py 114 0.207668 2 Br fyzz
Vector 39 Occ=0.000000D+00 E=-3.772250D-02
MO Center= 7.0D-01, -1.8D-06, 4.9D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.397685 2 Br dxz 18 0.607492 1 Cd pz
91 -0.524940 2 Br dxy 68 -0.382017 2 Br pz
62 -0.248898 2 Br pz 115 0.230589 2 Br fzzz
17 -0.228161 1 Cd py 33 -0.228929 1 Cd dxz
113 0.228424 2 Br fyyz 80 0.210061 2 Br dxz
Vector 40 Occ=0.000000D+00 E=-3.769585D-02
MO Center= -9.0D-01, 1.8D-06, -4.9D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.466110 1 Cd s 6 -2.252327 1 Cd s
53 1.002768 2 Br s 34 -0.752554 1 Cd dyy
36 -0.714415 1 Cd dzz 31 -0.707708 1 Cd dxx
13 -0.584273 1 Cd px 30 -0.505879 1 Cd dzz
25 -0.494401 1 Cd dxx 69 -0.490288 2 Br px
Vector 41 Occ=0.000000D+00 E=-1.027588D-03
MO Center= -1.1D-01, 1.0D-08, 5.3D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.008371 1 Cd s 16 2.744712 1 Cd px
53 -2.364821 2 Br s 52 1.882183 2 Br s
69 1.776297 2 Br px 66 1.636899 2 Br px
90 -1.188399 2 Br dxx 5 -1.040289 1 Cd s
60 0.689088 2 Br px 109 -0.672582 2 Br fxyy
Vector 42 Occ=0.000000D+00 E= 2.328277D-02
MO Center= -1.0D+00, -3.5D-08, -1.3D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325854 1 Cd py 17 -1.285319 1 Cd py
67 0.770528 2 Br py 61 0.641324 2 Br py
15 0.497962 1 Cd pz 18 -0.482738 1 Cd pz
112 -0.442099 2 Br fyyy 114 -0.443793 2 Br fyzz
58 0.399120 2 Br py 107 -0.326467 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 2.665100D-02
MO Center= -9.8D-01, 5.7D-09, -1.4D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.335631 1 Cd pz 18 -1.278865 1 Cd pz
68 0.658806 2 Br pz 62 0.571289 2 Br pz
14 -0.501634 1 Cd py 17 0.480314 1 Cd py
113 -0.391929 2 Br fyyz 115 -0.393062 2 Br fzzz
59 0.356361 2 Br pz 108 -0.285934 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 7.306262D-02
MO Center= 1.3D+00, 1.0D-09, 2.4D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.114994 2 Br s 6 -3.487826 1 Cd s
69 -2.325959 2 Br px 95 -2.304816 2 Br dzz
93 -2.207508 2 Br dyy 52 1.759150 2 Br s
90 -1.147509 2 Br dxx 87 -1.120341 2 Br dyy
89 -1.088438 2 Br dzz 51 -1.061609 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.016200D-01
MO Center= 2.4D+00, -3.2D-09, -8.9D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.825606 2 Br s 52 2.967724 2 Br s
66 -2.327443 2 Br px 90 -2.085980 2 Br dxx
60 -1.793673 2 Br px 93 -1.661939 2 Br dyy
95 -1.659305 2 Br dzz 84 -1.212742 2 Br dxx
106 1.213326 2 Br fxxx 109 1.208147 2 Br fxyy
Vector 46 Occ=0.000000D+00 E= 1.162571D-01
MO Center= 1.8D+00, -3.9D-09, -1.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.424282 2 Br py 61 2.400782 2 Br py
107 -1.725657 2 Br fxxy 114 -1.705327 2 Br fyzz
112 -1.688731 2 Br fyyy 70 -1.530910 2 Br py
58 1.492820 2 Br py 68 1.286091 2 Br pz
64 -1.210630 2 Br py 102 -0.965770 2 Br fyyy
Vector 47 Occ=0.000000D+00 E= 1.283541D-01
MO Center= 1.8D+00, 1.5D-09, -3.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.495261 2 Br pz 62 2.512412 2 Br pz
108 -1.786715 2 Br fxxz 115 -1.777694 2 Br fzzz
113 -1.760469 2 Br fyyz 59 1.558932 2 Br pz
71 -1.504538 2 Br pz 67 -1.312748 2 Br py
65 -1.254852 2 Br pz 103 -1.006876 2 Br fyyz
Vector 48 Occ=0.000000D+00 E= 1.757702D-01
MO Center= 6.5D-01, -1.9D-08, -2.0D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.910517 2 Br px 60 2.243773 2 Br px
106 -1.891603 2 Br fxxx 111 -1.735855 2 Br fxzz
109 -1.655674 2 Br fxyy 13 1.524024 1 Cd px
90 -1.465084 2 Br dxx 57 1.355546 2 Br px
5 -1.139254 1 Cd s 63 -1.129631 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.106329D-01
MO Center= -1.0D+00, -1.7D-09, -2.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.451973 1 Cd dyz 34 -0.635541 1 Cd dyy
36 0.635506 1 Cd dzz 29 -0.501715 1 Cd dyz
23 -0.386440 1 Cd dyz 110 -0.378141 2 Br fxyz
88 -0.327357 2 Br dyz 28 0.219597 1 Cd dyy
30 -0.219601 1 Cd dzz 22 0.169145 1 Cd dyy
Vector 50 Occ=0.000000D+00 E= 2.108211D-01
MO Center= -1.0D+00, -2.0D-09, -1.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.269715 1 Cd dyz 34 0.759565 1 Cd dyy
36 -0.690885 1 Cd dzz 29 -0.438638 1 Cd dyz
23 -0.337883 1 Cd dyz 110 -0.326923 2 Br fxyz
88 -0.283299 2 Br dyz 109 -0.275346 2 Br fxyy
30 0.254798 1 Cd dzz 28 -0.246276 1 Cd dyy
Vector 51 Occ=0.000000D+00 E= 2.830420D-01
MO Center= -4.0D-01, -5.0D-09, -1.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.744822 1 Cd dxy 107 0.888885 2 Br fxxy
67 -0.800716 2 Br py 33 0.655317 1 Cd dxz
26 -0.550627 1 Cd dxy 85 0.533455 2 Br dxy
20 -0.451844 1 Cd dxy 61 -0.359934 2 Br py
108 0.333846 2 Br fxxz 68 -0.300732 2 Br pz
Vector 52 Occ=0.000000D+00 E= 2.915863D-01
MO Center= -4.5D-01, -2.8D-10, -1.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.803370 1 Cd dxz 108 0.928362 2 Br fxxz
68 -0.859747 2 Br pz 32 -0.677307 1 Cd dxy
27 -0.561348 1 Cd dxz 21 -0.456579 1 Cd dxz
92 0.436077 2 Br dxz 62 -0.428886 2 Br pz
86 0.369493 2 Br dxz 107 -0.348673 2 Br fxxy
Vector 53 Occ=0.000000D+00 E= 3.340400D-01
MO Center= 1.5D+00, 5.0D-10, 1.2D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.556966 2 Br s 6 -1.329468 1 Cd s
88 1.314723 2 Br dyz 94 -1.196163 2 Br dyz
93 -1.110586 2 Br dyy 87 0.952645 2 Br dyy
90 0.749604 2 Br dxx 16 -0.709477 1 Cd px
66 -0.684226 2 Br px 69 -0.605672 2 Br px
Vector 54 Occ=0.000000D+00 E= 3.367964D-01
MO Center= 1.6D+00, 6.3D-10, 1.1D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.612295 2 Br dyz 94 -1.462605 2 Br dyz
87 -0.705007 2 Br dyy 89 0.705005 2 Br dzz
93 0.639559 2 Br dyy 95 -0.639545 2 Br dzz
35 0.361780 1 Cd dyz 76 -0.258509 2 Br dyz
110 -0.215100 2 Br fxyz 34 -0.158196 1 Cd dyy
Vector 55 Occ=0.000000D+00 E= 3.443697D-01
MO Center= 1.6D+00, -1.0D-09, -2.0D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.183258 2 Br dxy 85 1.994022 2 Br dxy
92 -0.819985 2 Br dxz 86 0.748912 2 Br dxz
107 -0.732574 2 Br fxxy 32 -0.534534 1 Cd dxy
17 -0.393918 1 Cd py 61 0.301044 2 Br py
73 -0.290233 2 Br dxy 108 -0.275138 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 3.576352D-01
MO Center= 8.5D-01, -9.7D-11, -2.6D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.533784 1 Cd s 53 -3.312506 2 Br s
52 2.690521 2 Br s 90 -2.253184 2 Br dxx
66 2.156697 2 Br px 16 1.972158 1 Cd px
69 1.407623 2 Br px 31 1.242123 1 Cd dxx
89 -1.116459 2 Br dzz 5 -0.891894 1 Cd s
Vector 57 Occ=0.000000D+00 E= 3.666836D-01
MO Center= 1.7D+00, -3.5D-10, 4.8D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.130258 2 Br dxz 86 2.056210 2 Br dxz
91 0.800079 2 Br dxy 85 -0.772269 2 Br dxy
108 -0.670842 2 Br fxxz 33 -0.402552 1 Cd dxz
18 -0.361877 1 Cd pz 62 0.300493 2 Br pz
74 -0.301331 2 Br dxz 107 0.251955 2 Br fxxy
Vector 58 Occ=0.000000D+00 E= 4.645130D-01
MO Center= 4.4D-01, 6.5D-09, 7.3D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -4.485718 2 Br s 5 4.103046 1 Cd s
84 2.257920 2 Br dxx 31 -1.917716 1 Cd dxx
60 -1.670478 2 Br px 95 1.673760 2 Br dzz
66 -1.622072 2 Br px 53 -1.562155 2 Br s
93 1.568693 2 Br dyy 51 1.538385 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.103732D-01
MO Center= 1.6D+00, -5.3D-10, -2.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.176991 2 Br fyzz 113 1.346270 2 Br fyyz
112 -0.799738 2 Br fyyy 115 -0.251751 2 Br fzzz
104 -0.230332 2 Br fyzz 62 -0.202634 2 Br pz
68 -0.151756 2 Br pz 59 -0.099066 2 Br pz
105 0.097606 2 Br fzzz 33 0.085356 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 5.104897D-01
MO Center= 1.6D+00, -3.3D-10, -1.4D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.289554 2 Br fyyz 114 -1.045648 2 Br fyzz
115 -0.686681 2 Br fzzz 112 0.552109 2 Br fyyy
61 -0.206846 2 Br py 103 -0.184102 2 Br fyyz
104 0.173599 2 Br fyzz 67 -0.155298 2 Br py
58 -0.101447 2 Br py 105 0.092540 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.168907D-01
MO Center= 1.6D+00, 6.6D-10, 1.3D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.103386 2 Br fxyz 109 -1.357420 2 Br fxyy
111 1.357320 2 Br fxzz 35 0.322460 1 Cd dyz
100 -0.291432 2 Br fxyz 34 -0.141025 1 Cd dyy
36 0.141052 1 Cd dzz 99 0.127448 2 Br fxyy
101 -0.127487 2 Br fxzz 23 -0.084274 1 Cd dyz
Vector 62 Occ=0.000000D+00 E= 5.171675D-01
MO Center= 1.6D+00, 4.1D-10, 3.7D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.704670 2 Br fxyz 109 1.888260 2 Br fxyy
111 -1.203609 2 Br fxzz 52 -0.697920 2 Br s
5 0.492651 1 Cd s 66 -0.468542 2 Br px
60 -0.406453 2 Br px 90 0.289200 2 Br dxx
35 0.280979 1 Cd dyz 101 0.277269 2 Br fxzz
Vector 63 Occ=0.000000D+00 E= 6.126810D-01
MO Center= 1.1D+00, 1.2D-08, 4.8D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.096761 2 Br fxxy 61 -1.558632 2 Br py
32 -1.281954 1 Cd dxy 108 1.163077 2 Br fxxz
91 -1.018957 2 Br dxy 58 -0.815302 2 Br py
62 -0.585388 2 Br pz 33 -0.481475 1 Cd dxz
85 0.479229 2 Br dxy 104 0.473231 2 Br fyzz
Vector 64 Occ=0.000000D+00 E= 6.310906D-01
MO Center= 1.2D+00, -3.4D-09, 9.1D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.207504 2 Br fxxz 62 -1.724683 2 Br pz
33 -1.243161 1 Cd dxz 107 -1.204671 2 Br fxxy
92 -1.004071 2 Br dxz 59 -0.899288 2 Br pz
61 0.647756 2 Br py 105 0.519893 2 Br fzzz
103 0.503054 2 Br fyyz 86 0.483122 2 Br dxz
Vector 65 Occ=0.000000D+00 E= 6.650782D-01
MO Center= 1.7D+00, -3.5D-08, -3.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.578701 2 Br s 5 -7.427147 1 Cd s
51 -6.106950 2 Br s 53 5.683906 2 Br s
87 -4.718715 2 Br dyy 89 -4.723039 2 Br dzz
84 -4.555757 2 Br dxx 90 -4.554710 2 Br dxx
93 -4.217561 2 Br dyy 95 -4.220421 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 6.945311D-01
MO Center= 1.7D+00, 3.8D-08, 1.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.137945 2 Br py 114 -4.997778 2 Br fyzz
112 -4.954397 2 Br fyyy 58 4.785678 2 Br py
67 4.421497 2 Br py 107 -4.420634 2 Br fxxy
62 3.431993 2 Br pz 97 -2.639678 2 Br fxxy
102 -2.620040 2 Br fyyy 104 -2.631930 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 7.180195D-01
MO Center= 1.7D+00, -1.9D-08, 5.0D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.318158 2 Br pz 115 -5.019102 2 Br fzzz
113 -4.977635 2 Br fyyz 59 4.886079 2 Br pz
108 -4.416380 2 Br fxxz 68 4.391151 2 Br pz
61 -3.499679 2 Br py 98 -2.679949 2 Br fxxz
103 -2.661242 2 Br fyyz 105 -2.674401 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 7.185488D-01
MO Center= 1.6D+00, 1.3D-08, -3.7D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.035980 2 Br px 111 -5.723068 2 Br fxzz
109 -5.620220 2 Br fxyy 57 5.271756 2 Br px
106 -5.285452 2 Br fxxx 66 4.940504 2 Br px
99 -2.905854 2 Br fxyy 101 -2.916787 2 Br fxzz
96 -2.838553 2 Br fxxx 63 -2.720752 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.511201D-01
MO Center= -9.0D-02, 1.6D-08, 1.3D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.157573 2 Br s 4 3.311005 1 Cd s
6 -3.074900 1 Cd s 52 2.863153 2 Br s
93 -1.642832 2 Br dyy 95 -1.650255 2 Br dzz
66 -1.384623 2 Br px 111 1.288134 2 Br fxzz
109 1.184319 2 Br fxyy 51 -1.113632 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.725650D-01
MO Center= 4.2D-03, 8.8D-09, 8.9D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.447776 1 Cd s 4 -4.125830 1 Cd s
31 -4.058022 1 Cd dxx 66 -2.834747 2 Br px
90 2.134091 2 Br dxx 34 -2.090385 1 Cd dyy
36 -2.086773 1 Cd dzz 13 -1.925204 1 Cd px
111 1.875183 2 Br fxzz 109 1.792542 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 1.324826D+00
MO Center= 2.7D-01, 2.3D-08, 2.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 62.262499 1 Cd s 52 -44.981798 2 Br s
34 -17.043558 1 Cd dyy 36 -17.044508 1 Cd dzz
31 -16.945121 1 Cd dxx 51 13.293739 2 Br s
84 13.341239 2 Br dxx 87 12.902962 2 Br dyy
89 12.888606 2 Br dzz 28 -8.419032 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.543051D+00
MO Center= -3.9D-01, 9.2D-08, 7.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 59.178342 1 Cd s 52 45.352137 2 Br s
31 -16.738620 1 Cd dxx 34 -15.961854 1 Cd dyy
36 -15.960946 1 Cd dzz 51 -13.801746 2 Br s
87 -13.169507 2 Br dyy 89 -13.129561 2 Br dzz
84 -13.010300 2 Br dxx 53 8.432009 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.547829D+00
MO Center= -9.1D-01, -1.0D-07, -3.7D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.221532 1 Cd py 14 -1.424827 1 Cd py
8 -1.086705 1 Cd py 61 -0.872173 2 Br py
97 0.876041 2 Br fxxy 12 0.834361 1 Cd pz
79 -0.689111 2 Br dxy 85 0.660704 2 Br dxy
15 -0.535135 1 Cd pz 17 0.508596 1 Cd py
Vector 74 Occ=0.000000D+00 E= 1.552109D+00
MO Center= -1.0D+00, 1.4D-08, -3.3D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.283958 1 Cd pz 15 -1.471792 1 Cd pz
9 -1.115181 1 Cd pz 11 -0.857807 1 Cd py
62 -0.848271 2 Br pz 98 0.738731 2 Br fxxz
14 0.552774 1 Cd py 18 0.532633 1 Cd pz
80 -0.518725 2 Br dxz 59 -0.484795 2 Br pz
Vector 75 Occ=0.000000D+00 E= 1.625869D+00
MO Center= 1.6D+00, -4.4D-10, -2.7D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.693480 1 Cd s 52 2.015296 2 Br s
82 1.741225 2 Br dyz 88 -1.735375 2 Br dyz
87 -1.715981 2 Br dyy 81 1.088474 2 Br dyy
83 -0.902577 2 Br dzz 60 -0.892349 2 Br px
31 -0.832577 1 Cd dxx 34 -0.712968 1 Cd dyy
Vector 76 Occ=0.000000D+00 E= 1.628591D+00
MO Center= 1.6D+00, 8.2D-11, 7.1D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.042776 2 Br dyz 88 -2.034596 2 Br dyz
81 -0.893227 2 Br dyy 83 0.893232 2 Br dzz
87 0.889670 2 Br dyy 89 -0.889635 2 Br dzz
94 0.835500 2 Br dyz 76 -0.594531 2 Br dyz
100 -0.515216 2 Br fxyz 93 -0.365325 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.638000D+00
MO Center= 1.3D+00, -8.0D-10, -1.3D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.443723 2 Br dxy 79 2.391313 2 Br dxy
91 1.046594 2 Br dxy 86 -0.917811 2 Br dxz
80 0.898127 2 Br dxz 11 0.785337 1 Cd py
73 -0.690164 2 Br dxy 61 -0.610517 2 Br py
107 0.610648 2 Br fxxy 14 -0.534768 1 Cd py
Vector 78 Occ=0.000000D+00 E= 1.665241D+00
MO Center= 1.4D+00, -4.7D-10, -5.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.325862 2 Br dxz 80 2.294944 2 Br dxz
92 0.987698 2 Br dxz 85 0.873548 2 Br dxy
79 -0.861935 2 Br dxy 103 0.862416 2 Br fyyz
104 0.838104 2 Br fyzz 74 -0.662750 2 Br dxz
108 0.653291 2 Br fxxz 114 -0.642518 2 Br fyzz
Vector 79 Occ=0.000000D+00 E= 1.671043D+00
MO Center= 1.7D+00, -2.8D-10, 1.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.060064 2 Br fyyz 113 -2.062679 2 Br fyyz
104 -1.423316 2 Br fyzz 114 1.033042 2 Br fyzz
105 -0.927981 2 Br fzzz 102 0.719482 2 Br fyyy
115 0.656222 2 Br fzzz 97 -0.463172 2 Br fxxy
107 0.453382 2 Br fxxy 112 -0.427837 2 Br fyyy
Vector 80 Occ=0.000000D+00 E= 1.672112D+00
MO Center= 1.7D+00, 7.4D-10, 1.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.849150 2 Br fyzz 114 -1.939526 2 Br fyzz
103 1.570252 2 Br fyyz 113 -1.076847 2 Br fyyz
102 -0.966085 2 Br fyyy 86 0.884511 2 Br dxz
80 -0.859690 2 Br dxz 112 0.660986 2 Br fyyy
105 -0.479722 2 Br fzzz 92 -0.412581 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 1.676877D+00
MO Center= 1.7D+00, 9.5D-10, -5.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.648531 2 Br fxyz 110 -2.488213 2 Br fxyz
99 2.469614 2 Br fxyy 5 1.797327 1 Cd s
101 -1.702833 2 Br fxzz 109 -1.640712 2 Br fxyy
111 1.204798 2 Br fxzz 34 -0.489311 1 Cd dyy
36 -0.456745 1 Cd dzz 60 -0.429776 2 Br px
Vector 82 Occ=0.000000D+00 E= 1.678718D+00
MO Center= 1.7D+00, -4.0D-10, -5.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.202893 2 Br fxyz 110 -2.865999 2 Br fxyz
99 -1.837559 2 Br fxyy 101 1.837597 2 Br fxzz
109 1.253057 2 Br fxyy 111 -1.253072 2 Br fxzz
82 0.249020 2 Br dyz 88 -0.245906 2 Br dyz
29 -0.125729 1 Cd dyz 23 0.118874 1 Cd dyz
Vector 83 Occ=0.000000D+00 E= 1.698023D+00
MO Center= 1.2D+00, -1.3D-08, -8.3D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 21.033979 1 Cd s 52 14.899963 2 Br s
31 -6.012217 1 Cd dxx 34 -5.559712 1 Cd dyy
36 -5.564617 1 Cd dzz 89 -5.242533 2 Br dzz
60 -5.095578 2 Br px 87 -4.778641 2 Br dyy
51 -4.437680 2 Br s 57 -2.912482 2 Br px
Vector 84 Occ=0.000000D+00 E= 1.728544D+00
MO Center= 1.7D+00, 1.7D-08, 6.3D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.926646 2 Br fxxy 107 -2.794369 2 Br fxxy
104 -1.417952 2 Br fyzz 61 1.163129 2 Br py
98 1.099188 2 Br fxxz 102 -1.046124 2 Br fyyy
108 -1.049506 2 Br fxxz 85 -0.740421 2 Br dxy
58 0.664736 2 Br py 79 0.627624 2 Br dxy
Vector 85 Occ=0.000000D+00 E= 1.759387D+00
MO Center= 1.7D+00, -2.1D-09, 5.8D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.976869 2 Br fxxz 108 -2.780247 2 Br fxxz
105 -1.194644 2 Br fzzz 62 1.116688 2 Br pz
97 -1.118048 2 Br fxxy 107 1.044202 2 Br fxxy
103 -0.943794 2 Br fyyz 104 0.775352 2 Br fyzz
86 -0.730700 2 Br dxz 59 0.643671 2 Br pz
Vector 86 Occ=0.000000D+00 E= 1.849706D+00
MO Center= 1.5D+00, 6.1D-11, -8.9D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.673799 2 Br s 5 -3.968618 1 Cd s
101 -2.988640 2 Br fxzz 99 -2.519147 2 Br fxyy
111 2.243172 2 Br fxzz 84 -2.106607 2 Br dxx
60 1.999312 2 Br px 51 -1.937183 2 Br s
109 1.932027 2 Br fxyy 87 -1.810246 2 Br dyy
Vector 87 Occ=0.000000D+00 E= 1.894052D+00
MO Center= 6.2D-02, -6.7D-08, -7.0D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.693401 1 Cd s 34 -14.682359 1 Cd dyy
36 -14.683745 1 Cd dzz 31 -13.892562 1 Cd dxx
52 12.351638 2 Br s 60 -11.861110 2 Br px
25 -7.451423 1 Cd dxx 28 -7.445553 1 Cd dyy
30 -7.439060 1 Cd dzz 57 -6.804177 2 Br px
Vector 88 Occ=0.000000D+00 E= 1.993283D+00
MO Center= 1.5D+00, -8.0D-09, -2.7D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.631137 2 Br py 58 13.553783 2 Br py
62 8.875467 2 Br pz 64 -7.959388 2 Br py
112 -7.649627 2 Br fyyy 114 -7.657156 2 Br fyzz
107 -7.551715 2 Br fxxy 97 -6.740791 2 Br fxxy
102 -6.581319 2 Br fyyy 104 -6.562798 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.019972D+00
MO Center= 1.4D+00, 2.9D-09, -6.4D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.452900 2 Br pz 59 13.447948 2 Br pz
61 -8.808508 2 Br py 65 -7.884933 2 Br pz
113 -7.550012 2 Br fyyz 115 -7.556761 2 Br fzzz
108 -7.481379 2 Br fxxz 98 -6.702597 2 Br fxxz
103 -6.553907 2 Br fyyz 105 -6.536321 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.059650D+00
MO Center= 3.4D-01, 8.2D-08, 8.9D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 30.608633 1 Cd s 60 19.037458 2 Br px
52 11.124922 2 Br s 57 10.947499 2 Br px
31 -8.381788 1 Cd dxx 34 -7.854364 1 Cd dyy
36 -7.836705 1 Cd dzz 109 -6.986315 2 Br fxyy
111 -7.011768 2 Br fxzz 63 -6.545890 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.068946D+00
MO Center= -1.2D+00, -1.9D-09, -2.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.183673 1 Cd dyz 23 -1.485013 1 Cd dyz
35 -1.052806 1 Cd dyz 28 -0.956442 1 Cd dyy
30 0.956347 1 Cd dzz 22 0.650388 1 Cd dyy
24 -0.650411 1 Cd dzz 34 0.461019 1 Cd dyy
36 -0.461187 1 Cd dzz 110 -0.417810 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.068967D+00
MO Center= -1.2D+00, -3.1D-09, -1.8D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.912384 1 Cd dyz 23 -1.300506 1 Cd dyz
28 1.161963 1 Cd dyy 30 -1.021245 1 Cd dzz
35 -0.922060 1 Cd dyz 24 0.759018 1 Cd dzz
22 -0.725660 1 Cd dyy 36 0.651591 1 Cd dzz
5 -0.489019 1 Cd s 34 -0.401047 1 Cd dyy
Vector 93 Occ=0.000000D+00 E= 2.151141D+00
MO Center= -1.1D+00, -3.3D-08, -1.2D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.271386 2 Br py 58 3.033239 2 Br py
26 2.778766 1 Cd dxy 62 1.979814 2 Br pz
112 -1.947120 2 Br fyyy 114 -1.949704 2 Br fyzz
64 -1.829049 2 Br py 20 -1.808725 1 Cd dxy
97 -1.747753 2 Br fxxy 32 -1.611473 1 Cd dxy
Vector 94 Occ=0.000000D+00 E= 2.153943D+00
MO Center= -1.0D+00, 6.2D-09, -1.6D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.348592 2 Br pz 59 3.649092 2 Br pz
27 2.750329 1 Cd dxz 61 -2.384391 2 Br py
113 -2.288679 2 Br fyyz 115 -2.291604 2 Br fzzz
65 -2.186061 2 Br pz 98 -2.072277 2 Br fxxz
21 -1.788886 1 Cd dxz 103 -1.689326 2 Br fyyz
Vector 95 Occ=0.000000D+00 E= 2.353543D+00
MO Center= -6.1D-01, -1.0D-07, -1.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.604871 1 Cd s 60 11.233491 2 Br px
57 6.410688 2 Br px 34 -4.982956 1 Cd dyy
36 -4.982730 1 Cd dzz 109 -4.038104 2 Br fxyy
111 -4.031783 2 Br fxzz 25 -3.892368 1 Cd dxx
63 -3.817114 2 Br px 106 -3.819590 2 Br fxxx
Vector 96 Occ=0.000000D+00 E= 2.359471D+00
MO Center= -1.2D+00, -1.4D-10, -8.9D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.084643 1 Cd fyyz 45 -1.130041 1 Cd fyzz
46 -0.693434 1 Cd fzzz 43 0.380590 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.359471D+00
MO Center= -1.2D+00, 7.4D-11, -3.3D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.082538 1 Cd fyzz 44 1.135742 1 Cd fyyz
43 -0.695543 1 Cd fyyy 46 -0.374891 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.360328D+00
MO Center= -1.2D+00, 1.6D-10, 4.8D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.727276 1 Cd fxyz 40 -1.374598 1 Cd fxyy
42 1.374161 1 Cd fxzz 100 -0.085940 2 Br fxyz
110 0.083584 2 Br fxyz 99 0.045276 2 Br fxyy
111 0.044496 2 Br fxzz 101 -0.041352 2 Br fxzz
109 -0.039752 2 Br fxyy
Vector 99 Occ=0.000000D+00 E= 2.360328D+00
MO Center= -1.2D+00, 4.0D-10, 1.7D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.748711 1 Cd fxyz 40 1.366684 1 Cd fxyy
42 -1.360527 1 Cd fxzz 5 0.105381 1 Cd s
60 0.095565 2 Br px 100 -0.086695 2 Br fxyz
110 0.084283 2 Br fxyz 111 -0.075256 2 Br fxzz
99 -0.070683 2 Br fxyy 57 0.054371 2 Br px
Vector 100 Occ=0.000000D+00 E= 2.373808D+00
MO Center= -1.2D+00, 9.5D-08, 3.6D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.274940 1 Cd fxxy 61 1.314614 2 Br py
39 0.854419 1 Cd fxxz 107 -0.842821 2 Br fxxy
58 0.768916 2 Br py 45 -0.571491 1 Cd fyzz
43 -0.563922 1 Cd fyyy 62 0.493742 2 Br pz
64 -0.481563 2 Br py 102 -0.411545 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.374678D+00
MO Center= -1.2D+00, -1.6D-08, 4.1D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.273459 1 Cd fxxz 62 1.466804 2 Br pz
108 -0.899003 2 Br fxxz 38 -0.853863 1 Cd fxxy
59 0.855864 2 Br pz 46 -0.567154 1 Cd fzzz
44 -0.560017 1 Cd fyyz 61 -0.550900 2 Br py
65 -0.531514 2 Br pz 103 -0.458095 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.465279D+00
MO Center= -8.6D-01, 8.9D-09, 9.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.338961 2 Br px 52 5.933184 2 Br s
57 4.199390 2 Br px 106 -3.057615 2 Br fxxx
63 -2.446752 2 Br px 99 -2.428176 2 Br fxyy
101 -2.438403 2 Br fxzz 51 -1.994928 2 Br s
87 -1.890672 2 Br dyy 89 -1.895505 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.525409D+00
MO Center= -1.3D+00, 2.1D-09, 2.2D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.199803 1 Cd s 4 17.052264 1 Cd s
3 -6.440491 1 Cd s 25 -6.136603 1 Cd dxx
52 6.104603 2 Br s 28 -5.879798 1 Cd dyy
30 -5.880159 1 Cd dzz 34 -5.752078 1 Cd dyy
36 -5.751865 1 Cd dzz 22 -5.416737 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 3.998927D+00
MO Center= 1.4D+00, 4.4D-09, 3.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.428535 2 Br px 51 7.231541 2 Br s
49 -6.399986 2 Br s 52 -5.658326 2 Br s
5 5.312844 1 Cd s 50 -4.937799 2 Br s
57 -3.960937 2 Br px 87 2.842978 2 Br dyy
89 2.843482 2 Br dzz 84 2.818828 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.087449D+00
MO Center= 1.7D+00, -4.4D-09, -1.6D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.587722 2 Br py 58 19.577608 2 Br py
62 13.742306 2 Br pz 97 -13.209468 2 Br fxxy
102 -13.181354 2 Br fyyy 104 -13.189191 2 Br fyzz
107 -9.063604 2 Br fxxy 112 -9.101227 2 Br fyyy
114 -9.096648 2 Br fyzz 64 -8.488476 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.125044D+00
MO Center= 1.7D+00, 5.2D-10, -1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.467599 2 Br pz 59 19.510061 2 Br pz
61 -13.697204 2 Br py 98 -13.169811 2 Br fxxz
103 -13.145860 2 Br fyyz 105 -13.153824 2 Br fzzz
108 -9.028435 2 Br fxxz 113 -9.063104 2 Br fyyz
115 -9.058321 2 Br fzzz 65 -8.449667 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.190370D+00
MO Center= 1.8D+00, 2.6D-10, 2.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.069953 2 Br px 57 22.040379 2 Br px
96 -14.609916 2 Br fxxx 99 -14.667852 2 Br fxyy
101 -14.680130 2 Br fxzz 106 -10.585514 2 Br fxxx
109 -10.473930 2 Br fxyy 111 -10.466335 2 Br fxzz
63 -9.742685 2 Br px 5 7.342262 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.170444D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193274 1 Cd fxxy 43 -2.188216 1 Cd fyyy
45 -2.188246 1 Cd fyzz 11 2.034295 1 Cd py
8 1.742498 1 Cd py 61 0.857900 2 Br py
39 -0.823745 1 Cd fxxz 44 -0.821808 1 Cd fyyz
46 -0.821862 1 Cd fzzz 14 -0.796217 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.171148D+00
MO Center= -1.2D+00, 2.4D-09, -6.3D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193276 1 Cd fxxz 44 -2.188215 1 Cd fyyz
46 -2.188244 1 Cd fzzz 12 2.034473 1 Cd pz
9 1.742411 1 Cd pz 62 0.864819 2 Br pz
38 0.823746 1 Cd fxxy 43 0.821840 1 Cd fyyy
45 0.821894 1 Cd fyzz 15 -0.796353 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.339639D+00
MO Center= -1.2D+00, 3.6D-10, 3.7D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.544602 1 Cd s 10 -2.520015 1 Cd px
34 -2.506456 1 Cd dyy 36 -2.506384 1 Cd dzz
52 2.450219 2 Br s 37 2.400870 1 Cd fxxx
40 2.374841 1 Cd fxyy 42 2.374899 1 Cd fxzz
31 -2.017301 1 Cd dxx 7 -1.790114 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.005774D+00
MO Center= 1.6D+00, -2.5D-10, -2.5D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.030809 2 Br s 52 41.877489 2 Br s
49 35.718564 2 Br s 51 -20.770466 2 Br s
84 -18.500049 2 Br dxx 87 -18.485999 2 Br dyy
89 -18.483456 2 Br dzz 78 -13.231213 2 Br dxx
81 -13.241783 2 Br dyy 83 -13.244185 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.051132D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.656836 1 Cd s 19 -15.348637 1 Cd dxx
22 -15.381778 1 Cd dyy 24 -15.381778 1 Cd dzz
5 15.206220 1 Cd s 2 -13.793657 1 Cd s
25 -5.549157 1 Cd dxx 28 -5.445255 1 Cd dyy
30 -5.445262 1 Cd dzz 3 4.182066 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.970003D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.463599 1 Cd s 2 -13.882718 1 Cd s
5 10.614798 1 Cd s 19 -10.573835 1 Cd dxx
22 -10.587656 1 Cd dyy 24 -10.587655 1 Cd dzz
3 6.533930 1 Cd s 1 4.384963 1 Cd s
25 -3.431935 1 Cd dxx 28 -3.383482 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738770D+01
MO Center= 1.7D+00, 8.5D-14, 8.4D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.547568 2 Br s 72 -15.972643 2 Br dxx
75 -15.972422 2 Br dyy 77 -15.972425 2 Br dzz
48 15.302636 2 Br s 51 13.111285 2 Br s
50 5.217305 2 Br s 78 -4.088853 2 Br dxx
81 -4.090118 2 Br dyy 83 -4.090121 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190881D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.124014 1 Cd s 2 -6.035692 1 Cd s
19 -3.889573 1 Cd dxx 22 -3.894153 1 Cd dyy
24 -3.894153 1 Cd dzz 5 3.532510 1 Cd s
1 3.375950 1 Cd s 3 2.745226 1 Cd s
25 -1.184272 1 Cd dxx 28 -1.168047 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813131D+02
MO Center= 1.7D+00, -3.3D-16, -1.4D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000675 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209791D+01
MO Center= 1.7D+00, -3.7D-13, -1.4D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968759 2 Br s 49 -0.061509 2 Br s
52 -0.040553 2 Br s 50 -0.032495 2 Br s
72 0.030907 2 Br dxx 75 0.030962 2 Br dyy
77 0.030893 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601308D+01
MO Center= 1.7D+00, -1.2D-14, -4.7D-15, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936290 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.600977D+01
MO Center= 1.7D+00, 3.4D-13, 1.3D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000206 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600835D+01
MO Center= 1.7D+00, -9.1D-15, -6.8D-15, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936287 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.681187D+00
MO Center= 1.7D+00, -4.9D-12, -1.7D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938716 2 Br s 51 0.061879 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.558868D+00
MO Center= 1.7D+00, -2.0D-12, -7.1D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940699 2 Br py 59 0.353306 2 Br pz
61 0.057679 2 Br py 64 0.036006 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.547368D+00
MO Center= 1.7D+00, 3.2D-12, 3.0D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007240 2 Br px 60 0.065455 2 Br px
63 0.036576 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.542454D+00
MO Center= 1.7D+00, -9.8D-13, -2.0D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939548 2 Br pz 58 -0.352874 2 Br py
62 0.054904 2 Br pz 65 0.035788 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.227434D+00
MO Center= -1.2D+00, 8.2D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932426 1 Cd s 2 -0.736016 1 Cd s
4 0.422044 1 Cd s 1 0.205413 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.776788D+00
MO Center= -1.2D+00, -1.3D-08, -4.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823923 1 Cd py 9 0.309446 1 Cd pz
11 0.147524 1 Cd py 12 0.055406 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.776404D+00
MO Center= -1.2D+00, 2.4D-09, -6.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823973 1 Cd pz 8 -0.309464 1 Cd py
12 0.147492 1 Cd pz 11 -0.055394 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.775928D+00
MO Center= -1.2D+00, 4.4D-10, 5.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.880440 1 Cd px 10 0.156805 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.759282D+00
MO Center= 1.7D+00, 1.5D-12, 8.5D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.857414 2 Br dyz 75 0.794484 2 Br dyy
72 -0.608266 2 Br dxx 77 -0.185961 2 Br dzz
82 0.072993 2 Br dyz 81 0.065540 2 Br dyy
78 -0.054265 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.757739D+00
MO Center= 1.7D+00, 2.1D-12, 1.4D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.568168 2 Br dxy 74 0.588970 2 Br dxz
79 0.134134 2 Br dxy 80 0.050378 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.754302D+00
MO Center= 1.7D+00, 7.0D-13, 1.0D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.260995 2 Br dyz 75 -0.551379 2 Br dyy
77 0.551379 2 Br dzz 82 0.107754 2 Br dyz
81 -0.047116 2 Br dyy 83 0.047116 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.746357D+00
MO Center= 1.7D+00, 1.3D-12, 1.0D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.568016 2 Br dxz 73 -0.588913 2 Br dxy
80 0.134177 2 Br dxz 79 -0.050394 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.746041D+00
MO Center= 1.7D+00, 1.1D-12, 5.7D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.772428 2 Br dzz 72 0.751715 2 Br dxx
76 0.693671 2 Br dyz 83 -0.066976 2 Br dzz
78 0.063520 2 Br dxx 82 0.059199 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.166892D-01
MO Center= 1.6D+00, 2.8D-11, 4.7D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.643494 2 Br s 52 0.402568 2 Br s
51 0.285670 2 Br s 5 0.070611 1 Cd s
87 -0.047822 2 Br dyy 53 0.041946 2 Br s
89 -0.040237 2 Br dzz 49 -0.039877 2 Br s
95 -0.031412 2 Br dzz 93 -0.030245 2 Br dyy
Vector 20 Occ=1.000000D+00 E=-6.914973D-01
MO Center= -1.2D+00, 4.4D-10, 1.6D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.636945 1 Cd dxx 22 -0.371395 1 Cd dyy
25 0.359596 1 Cd dxx 24 -0.269735 1 Cd dzz
28 -0.214356 1 Cd dyy 30 -0.156400 1 Cd dzz
31 0.147359 1 Cd dxx 34 -0.092703 1 Cd dyy
23 -0.088904 1 Cd dyz 36 -0.068709 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.903026D-01
MO Center= -1.2D+00, -7.6D-09, -6.6D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.053316 1 Cd dxy 26 0.599607 1 Cd dxy
21 0.395602 1 Cd dxz 32 0.249486 1 Cd dxy
27 0.225199 1 Cd dxz 33 0.093701 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.899961D-01
MO Center= -1.2D+00, -9.9D-09, -3.6D-10, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.849114 1 Cd dyz 29 0.483992 1 Cd dyz
22 -0.371068 1 Cd dyy 24 0.371045 1 Cd dzz
28 -0.211507 1 Cd dyy 30 0.211495 1 Cd dzz
35 0.199865 1 Cd dyz 34 -0.087342 1 Cd dyy
36 0.087337 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.899745D-01
MO Center= -1.2D+00, 6.7D-09, -2.4D-10, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.736768 1 Cd dyz 24 -0.460131 1 Cd dzz
29 0.419953 1 Cd dyz 22 0.382875 1 Cd dyy
30 -0.262516 1 Cd dzz 28 0.217992 1 Cd dyy
35 0.173417 1 Cd dyz 36 -0.108835 1 Cd dzz
34 0.089588 1 Cd dyy 19 0.076855 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.898290D-01
MO Center= -1.2D+00, 8.0D-09, 4.6D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.053568 1 Cd dxz 27 0.599710 1 Cd dxz
20 -0.395696 1 Cd dxy 33 0.248755 1 Cd dxz
26 -0.225238 1 Cd dxy 32 -0.093427 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.183231D-01
MO Center= 1.1D+00, -3.9D-09, -4.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.435901 1 Cd s 60 -0.333911 2 Br px
63 -0.322916 2 Br px 3 -0.198968 1 Cd s
66 -0.166412 2 Br px 4 -0.156724 1 Cd s
2 0.122592 1 Cd s 57 0.109239 2 Br px
19 -0.090533 1 Cd dxx 13 0.086864 1 Cd px
Vector 26 Occ=1.000000D+00 E=-4.860652D-01
MO Center= 1.6D+00, -3.4D-11, 8.4D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.388516 2 Br pz 65 0.348113 2 Br pz
68 0.217627 2 Br pz 61 -0.145918 2 Br py
64 -0.130744 2 Br py 59 -0.106015 2 Br pz
108 0.088116 2 Br fxxz 67 -0.081736 2 Br py
21 -0.065486 1 Cd dxz 115 0.061115 2 Br fzzz
Vector 27 Occ=0.000000D+00 E=-4.772031D-01
MO Center= 1.6D+00, 8.5D-11, 3.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.401162 2 Br py 64 0.350833 2 Br py
67 0.221908 2 Br py 62 0.150668 2 Br pz
65 0.131765 2 Br pz 58 -0.101608 2 Br py
107 0.089464 2 Br fxxy 68 0.083344 2 Br pz
20 -0.064976 1 Cd dxy 114 0.060162 2 Br fyzz
Vector 28 Occ=0.000000D+00 E=-4.003024D-01
MO Center= -8.9D-01, 1.2D-08, 1.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.038403 1 Cd s 3 -0.440086 1 Cd s
4 -0.332543 1 Cd s 6 0.298857 1 Cd s
2 0.261130 1 Cd s 63 0.194678 2 Br px
60 0.179419 2 Br px 66 0.113402 2 Br px
52 -0.096776 2 Br s 13 -0.072519 1 Cd px
Vector 29 Occ=0.000000D+00 E=-2.258003D-01
MO Center= -1.1D+00, -1.7D-08, -6.2D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.528516 1 Cd py 17 0.487037 1 Cd py
8 -0.247753 1 Cd py 15 0.198499 1 Cd pz
18 0.182921 1 Cd pz 91 -0.128127 2 Br dxy
9 -0.093051 1 Cd pz 64 -0.070731 2 Br py
61 -0.066592 2 Br py 85 -0.059047 2 Br dxy
Vector 30 Occ=0.000000D+00 E=-2.246608D-01
MO Center= -1.1D+00, 2.8D-09, -7.9D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.525563 1 Cd pz 18 0.487096 1 Cd pz
9 -0.247481 1 Cd pz 14 -0.197390 1 Cd py
17 -0.182943 1 Cd py 92 -0.130248 2 Br dxz
8 0.092949 1 Cd py 65 -0.069923 2 Br pz
86 -0.062420 2 Br dxz 62 -0.061104 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.933659D-01
MO Center= -9.2D-01, 2.1D-09, 2.4D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.628323 1 Cd px 13 0.566291 1 Cd px
53 0.292344 2 Br s 7 -0.257104 1 Cd px
50 -0.190425 2 Br s 52 -0.180140 2 Br s
51 -0.152386 2 Br s 66 0.147604 2 Br px
63 0.127247 2 Br px 6 0.121950 1 Cd s
Vector 32 Occ=0.000000D+00 E=-1.224256D-01
MO Center= 1.1D+00, -1.6D-09, 1.5D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.812521 2 Br s 5 -1.464472 1 Cd s
90 -0.649440 2 Br dxx 51 -0.500087 2 Br s
93 -0.459942 2 Br dyy 84 -0.457205 2 Br dxx
16 -0.418886 1 Cd px 95 -0.418060 2 Br dzz
52 0.412553 2 Br s 87 -0.309954 2 Br dyy
Vector 33 Occ=0.000000D+00 E=-7.980949D-02
MO Center= 2.6D+00, -9.5D-10, 3.6D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.345394 2 Br px 5 1.047876 1 Cd s
66 -0.519280 2 Br px 60 -0.443942 2 Br px
53 -0.420286 2 Br s 90 0.355505 2 Br dxx
111 0.188435 2 Br fxzz 109 0.186946 2 Br fxyy
34 -0.172535 1 Cd dyy 36 -0.171778 1 Cd dzz
Vector 34 Occ=0.000000D+00 E=-7.908676D-02
MO Center= 2.0D+00, 8.5D-10, -3.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.202316 2 Br pz 70 -0.451564 2 Br py
62 -0.437579 2 Br pz 68 -0.366599 2 Br pz
18 -0.237566 1 Cd pz 61 0.164347 2 Br py
15 -0.162262 1 Cd pz 59 -0.146450 2 Br pz
67 0.137687 2 Br py 113 0.133888 2 Br fyyz
Vector 35 Occ=0.000000D+00 E=-7.515690D-02
MO Center= 2.0D+00, 1.9D-09, 5.8D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.210681 2 Br py 61 -0.500252 2 Br py
71 0.454705 2 Br pz 67 -0.402432 2 Br py
17 -0.228241 1 Cd py 62 -0.187882 2 Br pz
58 -0.180629 2 Br py 14 -0.168697 1 Cd py
114 0.164388 2 Br fyzz 112 0.161962 2 Br fyyy
Vector 36 Occ=0.000000D+00 E=-3.502500D-02
MO Center= 1.6D+00, -9.9D-10, -4.4D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.146612 2 Br dyz 93 -0.501363 2 Br dyy
95 0.501365 2 Br dzz 82 0.174907 2 Br dyz
76 -0.150058 2 Br dyz 88 0.117659 2 Br dyz
35 0.110685 1 Cd dyz 110 -0.100677 2 Br fxyz
81 -0.076479 2 Br dyy 83 0.076480 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-3.088993D-02
MO Center= 1.5D+00, -1.6D-09, -9.3D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.998479 2 Br dyz 95 -0.644920 2 Br dzz
5 -0.613794 1 Cd s 93 0.496833 2 Br dyy
6 0.297919 1 Cd s 34 0.153208 1 Cd dyy
82 0.151292 2 Br dyz 52 0.141395 2 Br s
76 -0.129407 2 Br dyz 89 -0.110727 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-2.708424D-02
MO Center= 7.2D-01, -4.6D-09, 1.7D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.420587 2 Br dxz 18 0.563754 1 Cd pz
91 -0.533543 2 Br dxy 68 -0.357784 2 Br pz
17 -0.211735 1 Cd py 71 -0.211190 2 Br pz
113 0.211195 2 Br fyyz 115 0.210884 2 Br fzzz
80 0.207223 2 Br dxz 33 -0.205154 1 Cd dxz
Vector 39 Occ=0.000000D+00 E=-2.495365D-02
MO Center= 6.9D-01, 4.6D-08, 1.8D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.427029 2 Br dxy 17 0.577308 1 Cd py
92 0.535963 2 Br dxz 67 -0.368464 2 Br py
18 0.216825 1 Cd pz 112 0.217404 2 Br fyyy
114 0.216056 2 Br fyzz 32 -0.214950 1 Cd dxy
70 -0.211534 2 Br py 61 -0.208907 2 Br py
Vector 40 Occ=0.000000D+00 E=-1.135129D-02
MO Center= -8.9D-01, -2.7D-08, -2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.172507 1 Cd s 6 -2.881796 1 Cd s
53 1.151145 2 Br s 36 -0.849671 1 Cd dzz
31 -0.839941 1 Cd dxx 34 -0.835777 1 Cd dyy
52 -0.781345 2 Br s 69 -0.614051 2 Br px
25 -0.569492 1 Cd dxx 28 -0.570690 1 Cd dyy
Vector 41 Occ=0.000000D+00 E= 1.948297D-02
MO Center= -3.5D-01, 4.4D-09, 4.5D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.690997 1 Cd s 16 2.743580 1 Cd px
53 -2.295011 2 Br s 52 1.827478 2 Br s
69 1.778487 2 Br px 66 1.356649 2 Br px
90 -1.253433 2 Br dxx 109 -0.511904 2 Br fxyy
111 -0.513478 2 Br fxzz 13 -0.471268 1 Cd px
Vector 42 Occ=0.000000D+00 E= 5.042233D-02
MO Center= -9.9D-01, -6.6D-09, -2.4D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325552 1 Cd py 17 -1.269358 1 Cd py
67 0.762416 2 Br py 61 0.619091 2 Br py
15 0.497858 1 Cd pz 18 -0.476752 1 Cd pz
112 -0.441901 2 Br fyyy 114 -0.441757 2 Br fyzz
58 0.390829 2 Br py 107 -0.316774 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 5.057300D-02
MO Center= -1.0D+00, 6.8D-10, -1.7D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.322867 1 Cd pz 18 -1.268868 1 Cd pz
68 0.803909 2 Br pz 62 0.660034 2 Br pz
14 -0.496849 1 Cd py 17 0.476568 1 Cd py
113 -0.465555 2 Br fyyz 115 -0.465949 2 Br fzzz
59 0.413874 2 Br pz 108 -0.338915 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 8.761119D-02
MO Center= 1.2D+00, -5.2D-09, -5.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.487585 2 Br s 6 -3.521527 1 Cd s
93 -2.456195 2 Br dyy 95 -2.426709 2 Br dzz
69 -2.266561 2 Br px 52 2.164167 2 Br s
90 -1.422755 2 Br dxx 89 -1.231853 2 Br dzz
87 -1.215607 2 Br dyy 51 -1.201330 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.137195D-01
MO Center= 2.3D+00, 8.3D-10, 6.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.291756 2 Br s 52 2.894795 2 Br s
66 -2.571533 2 Br px 90 -1.933442 2 Br dxx
60 -1.915826 2 Br px 93 -1.475714 2 Br dyy
95 -1.474266 2 Br dzz 106 1.331745 2 Br fxxx
109 1.318929 2 Br fxyy 111 1.321626 2 Br fxzz
Vector 46 Occ=0.000000D+00 E= 1.343738D-01
MO Center= 1.7D+00, 2.0D-09, -5.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.491361 2 Br pz 62 2.503311 2 Br pz
108 -1.799161 2 Br fxxz 113 -1.774515 2 Br fyyz
115 -1.774457 2 Br fzzz 59 1.553803 2 Br pz
71 -1.499208 2 Br pz 67 -1.311267 2 Br py
65 -1.252259 2 Br pz 98 -0.996229 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 1.368077D-01
MO Center= 1.7D+00, -3.3D-09, -1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.488961 2 Br py 61 2.480944 2 Br py
107 -1.787190 2 Br fxxy 112 -1.772700 2 Br fyyy
114 -1.766597 2 Br fyzz 58 1.543606 2 Br py
70 -1.493059 2 Br py 68 1.310367 2 Br pz
64 -1.250426 2 Br py 97 -0.991371 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 1.916177D-01
MO Center= 5.5D-01, -2.2D-08, -2.1D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.910523 2 Br px 60 2.164265 2 Br px
106 -1.851314 2 Br fxxx 109 -1.689252 2 Br fxyy
111 -1.676168 2 Br fxzz 13 1.615584 1 Cd px
90 -1.559957 2 Br dxx 5 -1.390048 1 Cd s
57 1.301407 2 Br px 63 -1.089032 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.362516D-01
MO Center= -1.0D+00, 4.9D-11, -2.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.458671 1 Cd dyz 34 -0.638438 1 Cd dyy
36 0.638438 1 Cd dzz 29 -0.497711 1 Cd dyz
110 -0.404564 2 Br fxyz 23 -0.380231 1 Cd dyz
88 -0.291043 2 Br dyz 28 0.217841 1 Cd dyy
30 -0.217840 1 Cd dzz 109 0.177062 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.366096D-01
MO Center= -1.0D+00, -1.8D-10, 1.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.278843 1 Cd dyz 34 0.730758 1 Cd dyy
36 -0.730166 1 Cd dzz 29 -0.436174 1 Cd dyz
110 -0.352118 2 Br fxyz 23 -0.333197 1 Cd dyz
28 -0.250473 1 Cd dyy 30 0.247804 1 Cd dzz
88 -0.244676 2 Br dyz 111 0.216587 2 Br fxzz
Vector 51 Occ=0.000000D+00 E= 3.122873D-01
MO Center= -4.5D-01, 1.5D-10, -3.5D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.786008 1 Cd dxz 108 0.993321 2 Br fxxz
68 -0.821448 2 Br pz 32 -0.670785 1 Cd dxy
27 -0.550871 1 Cd dxz 21 -0.448546 1 Cd dxz
92 0.447566 2 Br dxz 62 -0.444035 2 Br pz
107 -0.373069 2 Br fxxy 86 0.340073 2 Br dxz
Vector 52 Occ=0.000000D+00 E= 3.128549D-01
MO Center= -4.5D-01, 1.7D-10, 4.6D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.796094 1 Cd dxy 107 0.992770 2 Br fxxy
67 -0.839113 2 Br py 33 0.674573 1 Cd dxz
26 -0.552870 1 Cd dxy 91 0.487632 2 Br dxy
20 -0.448714 1 Cd dxy 61 -0.448250 2 Br py
108 0.372863 2 Br fxxz 17 0.315536 1 Cd py
Vector 53 Occ=0.000000D+00 E= 3.700996D-01
MO Center= 1.6D+00, -2.1D-10, -6.9D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.640195 2 Br dyz 94 -1.425203 2 Br dyz
87 -0.717189 2 Br dyy 89 0.717179 2 Br dzz
93 0.623181 2 Br dyy 95 -0.623174 2 Br dzz
35 0.328954 1 Cd dyz 76 -0.260121 2 Br dyz
110 -0.218582 2 Br fxyz 34 -0.143838 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.715973D-01
MO Center= 1.0D+00, -2.4D-09, -2.5D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.217297 1 Cd s 53 -3.212901 2 Br s
52 2.057997 2 Br s 90 -1.950992 2 Br dxx
66 1.864786 2 Br px 16 1.811748 1 Cd px
69 1.318567 2 Br px 89 -1.098443 2 Br dzz
95 1.006378 2 Br dzz 31 0.992229 1 Cd dxx
Vector 55 Occ=0.000000D+00 E= 3.760843D-01
MO Center= 1.6D+00, 1.3D-09, -2.7D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.108781 2 Br dxz 86 2.068999 2 Br dxz
91 0.792011 2 Br dxy 85 -0.777070 2 Br dxy
108 -0.683523 2 Br fxxz 18 -0.371862 1 Cd pz
33 -0.360063 1 Cd dxz 62 0.311875 2 Br pz
74 -0.301816 2 Br dxz 107 0.256715 2 Br fxxy
Vector 56 Occ=0.000000D+00 E= 3.771837D-01
MO Center= 1.3D+00, -1.8D-09, 3.1D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.910014 1 Cd s 52 1.686153 2 Br s
53 -1.689266 2 Br s 90 -1.272143 2 Br dxx
88 -1.229768 2 Br dyz 87 -1.209680 2 Br dyy
66 1.182820 2 Br px 16 1.090045 1 Cd px
94 1.063963 2 Br dyz 93 0.839869 2 Br dyy
Vector 57 Occ=0.000000D+00 E= 3.804291D-01
MO Center= 1.6D+00, 1.1D-09, 4.0D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.093889 2 Br dxy 85 2.072906 2 Br dxy
92 -0.786418 2 Br dxz 86 0.778538 2 Br dxz
107 -0.685306 2 Br fxxy 17 -0.365214 1 Cd py
32 -0.338346 1 Cd dxy 61 0.330822 2 Br py
73 -0.304155 2 Br dxy 108 -0.257387 2 Br fxxz
Vector 58 Occ=0.000000D+00 E= 4.896221D-01
MO Center= 4.2D-01, 7.1D-09, 7.1D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.576838 2 Br s 5 -4.057717 1 Cd s
84 -2.268680 2 Br dxx 31 1.892184 1 Cd dxx
60 1.823166 2 Br px 66 1.670502 2 Br px
93 -1.636907 2 Br dyy 95 -1.590439 2 Br dzz
51 -1.547261 2 Br s 53 1.498546 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.401836D-01
MO Center= 1.6D+00, 4.1D-10, 1.9D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.129527 2 Br fxyz 109 -1.368432 2 Br fxyy
111 1.368433 2 Br fxzz 35 0.332341 1 Cd dyz
100 -0.332957 2 Br fxyz 34 -0.145321 1 Cd dyy
36 0.145321 1 Cd dzz 99 0.145590 2 Br fxyy
101 -0.145591 2 Br fxzz 23 -0.086307 1 Cd dyz
Vector 60 Occ=0.000000D+00 E= 5.424156D-01
MO Center= 1.7D+00, -6.2D-10, 2.1D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.269474 2 Br fyzz 113 1.198759 2 Br fyyz
112 -0.747946 2 Br fyyy 115 -0.422369 2 Br fzzz
104 -0.247032 2 Br fyzz 103 -0.136929 2 Br fyyz
102 0.084091 2 Br fyyy 105 0.040970 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.428675D-01
MO Center= 1.6D+00, 1.6D-09, 3.0D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.739357 2 Br fxyz 111 -1.647835 2 Br fxzz
109 1.484541 2 Br fxyy 100 -0.294986 2 Br fxyz
35 0.288850 1 Cd dyz 99 -0.195538 2 Br fxyy
52 0.190700 2 Br s 34 0.189211 1 Cd dyy
36 -0.141080 1 Cd dzz 101 0.141771 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.433149D-01
MO Center= 1.7D+00, -1.6D-09, -6.9D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.238070 2 Br fyyz 114 -1.279159 2 Br fyzz
115 -0.778009 2 Br fzzz 112 0.341249 2 Br fyyy
103 -0.256849 2 Br fyyz 104 0.110504 2 Br fyzz
105 0.074156 2 Br fzzz 61 0.073045 2 Br py
102 -0.067330 2 Br fyyy 67 0.065244 2 Br py
Vector 63 Occ=0.000000D+00 E= 6.428212D-01
MO Center= 1.1D+00, -2.7D-09, 7.6D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.235310 2 Br fxxz 62 -1.811649 2 Br pz
33 -1.286984 1 Cd dxz 107 -1.215122 2 Br fxxy
92 -1.018838 2 Br dxz 59 -0.944114 2 Br pz
61 0.680427 2 Br py 103 0.544109 2 Br fyyz
105 0.541170 2 Br fzzz 86 0.490692 2 Br dxz
Vector 64 Occ=0.000000D+00 E= 6.463126D-01
MO Center= 1.1D+00, 1.9D-08, 7.3D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.306457 2 Br fxxy 61 -1.947650 2 Br py
32 -1.272966 1 Cd dxy 108 1.241838 2 Br fxxz
58 -1.013578 2 Br py 91 -1.014991 2 Br dxy
62 -0.731492 2 Br pz 102 0.587109 2 Br fyyy
104 0.578405 2 Br fyzz 67 -0.520759 2 Br py
Vector 65 Occ=0.000000D+00 E= 6.859158D-01
MO Center= 1.8D+00, -3.5D-08, -3.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.965416 2 Br s 5 -7.578286 1 Cd s
51 -6.217196 2 Br s 53 5.679887 2 Br s
87 -4.817742 2 Br dyy 89 -4.836406 2 Br dzz
84 -4.689199 2 Br dxx 90 -4.576092 2 Br dxx
93 -4.261217 2 Br dyy 95 -4.247838 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 7.255857D-01
MO Center= 1.7D+00, -3.9D-09, 1.0D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.365428 2 Br pz 113 -5.031291 2 Br fyyz
115 -5.021359 2 Br fzzz 59 4.912107 2 Br pz
68 4.385403 2 Br pz 108 -4.395356 2 Br fxxz
61 -3.517134 2 Br py 98 -2.695389 2 Br fxxz
103 -2.682489 2 Br fyyz 105 -2.684406 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 7.299220D-01
MO Center= 1.7D+00, 1.5D-08, 5.7D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.385554 2 Br py 112 -5.038578 2 Br fyyy
114 -5.013121 2 Br fyzz 58 4.924159 2 Br py
67 4.382015 2 Br py 107 -4.358474 2 Br fxxy
62 3.524686 2 Br pz 97 -2.709335 2 Br fxxy
102 -2.693656 2 Br fyyy 104 -2.695712 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 7.345980D-01
MO Center= 1.4D+00, 1.8D-08, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.018012 2 Br px 109 -5.634214 2 Br fxyy
111 -5.602137 2 Br fxzz 57 5.264007 2 Br px
106 -5.258196 2 Br fxxx 66 4.828108 2 Br px
99 -2.904651 2 Br fxyy 101 -2.909684 2 Br fxzz
96 -2.825081 2 Br fxxx 63 -2.712616 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.721172D-01
MO Center= -5.6D-02, 1.1D-08, 1.2D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.147003 2 Br s 4 3.280438 1 Cd s
6 -3.081186 1 Cd s 52 2.871578 2 Br s
66 -1.671451 2 Br px 93 -1.643910 2 Br dyy
95 -1.637498 2 Br dzz 109 1.592898 2 Br fxyy
111 1.563918 2 Br fxzz 51 -1.115775 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.965625D-01
MO Center= -1.4D-02, 7.9D-09, 8.0D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.496572 1 Cd s 4 -4.109155 1 Cd s
31 -4.080573 1 Cd dxx 66 -2.853305 2 Br px
90 2.117197 2 Br dxx 34 -2.093488 1 Cd dyy
36 -2.095751 1 Cd dzz 13 -1.922682 1 Cd px
109 1.879080 2 Br fxyy 111 1.856576 2 Br fxzz
Vector 71 Occ=0.000000D+00 E= 1.340232D+00
MO Center= 3.4D-01, 2.1D-08, 2.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.625602 1 Cd s 52 -45.900245 2 Br s
34 -16.600568 1 Cd dyy 36 -16.600469 1 Cd dzz
31 -16.487905 1 Cd dxx 51 13.574480 2 Br s
84 13.616181 2 Br dxx 87 13.169445 2 Br dyy
89 13.168260 2 Br dzz 28 -8.201623 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.560382D+00
MO Center= -4.5D-01, 8.3D-08, 8.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.379153 1 Cd s 52 44.339073 2 Br s
31 -17.067926 1 Cd dxx 34 -16.283920 1 Cd dyy
36 -16.283868 1 Cd dzz 51 -13.501268 2 Br s
87 -12.853716 2 Br dyy 89 -12.856699 2 Br dzz
84 -12.725896 2 Br dxx 53 8.350241 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.568891D+00
MO Center= -1.0D+00, -9.4D-08, -3.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.278613 1 Cd py 14 -1.471043 1 Cd py
8 -1.115527 1 Cd py 12 0.855780 1 Cd pz
61 -0.827676 2 Br py 97 0.725271 2 Br fxxy
15 -0.552481 1 Cd pz 79 -0.541341 2 Br dxy
17 0.530348 1 Cd py 85 0.507274 2 Br dxy
Vector 74 Occ=0.000000D+00 E= 1.569359D+00
MO Center= -1.0D+00, 1.6D-08, -4.0D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.272359 1 Cd pz 15 -1.465930 1 Cd pz
9 -1.112817 1 Cd pz 11 -0.853431 1 Cd py
62 -0.851352 2 Br pz 98 0.752839 2 Br fxxz
80 -0.555221 2 Br dxz 14 0.550560 1 Cd py
18 0.528267 1 Cd pz 86 0.520080 2 Br dxz
Vector 75 Occ=0.000000D+00 E= 1.664557D+00
MO Center= 1.6D+00, 1.2D-10, 1.6D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.052419 2 Br dyz 88 -2.030786 2 Br dyz
81 -0.897448 2 Br dyy 83 0.897449 2 Br dzz
87 0.887991 2 Br dyy 89 -0.887988 2 Br dzz
94 0.829688 2 Br dyz 76 -0.597024 2 Br dyz
93 -0.362791 2 Br dyy 95 0.362794 2 Br dzz
Vector 76 Occ=0.000000D+00 E= 1.668033D+00
MO Center= 1.6D+00, 1.8D-10, 1.8D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.794395 2 Br dyz 88 -1.775198 2 Br dyz
89 1.153994 2 Br dzz 83 -1.040317 2 Br dzz
81 1.011528 2 Br dyy 87 -0.875899 2 Br dyy
94 0.725251 2 Br dyz 76 -0.521879 2 Br dyz
5 -0.495332 1 Cd s 93 0.452581 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.678142D+00
MO Center= 1.4D+00, 1.0D-10, -3.3D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.482593 2 Br dxz 80 2.449096 2 Br dxz
92 1.067478 2 Br dxz 85 0.932435 2 Br dxy
79 -0.919854 2 Br dxy 74 -0.706812 2 Br dxz
12 0.637269 1 Cd pz 62 -0.549909 2 Br pz
108 0.549641 2 Br fxxz 98 -0.484757 2 Br fxxz
Vector 78 Occ=0.000000D+00 E= 1.679143D+00
MO Center= 1.4D+00, -5.3D-10, -1.3D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.492008 2 Br dxy 79 2.456511 2 Br dxy
91 1.073742 2 Br dxy 86 -0.935972 2 Br dxz
80 0.922639 2 Br dxz 73 -0.708789 2 Br dxy
11 0.619297 1 Cd py 61 -0.570536 2 Br py
107 0.539157 2 Br fxxy 97 -0.458992 2 Br fxxy
Vector 79 Occ=0.000000D+00 E= 1.715900D+00
MO Center= 1.7D+00, 4.2D-10, 1.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.214717 2 Br fxyz 110 -2.842868 2 Br fxyz
99 -1.843061 2 Br fxyy 101 1.842797 2 Br fxzz
109 1.242942 2 Br fxyy 111 -1.243206 2 Br fxzz
82 0.167525 2 Br dyz 88 -0.165696 2 Br dyz
29 -0.134239 1 Cd dyz 23 0.123700 1 Cd dyz
Vector 80 Occ=0.000000D+00 E= 1.716740D+00
MO Center= 1.2D+00, -6.1D-09, -6.8D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.039625 1 Cd s 52 15.156222 2 Br s
31 -6.277312 1 Cd dxx 34 -5.837582 1 Cd dyy
36 -5.834451 1 Cd dzz 60 -5.434630 2 Br px
87 -5.145302 2 Br dyy 89 -5.061276 2 Br dzz
51 -4.512658 2 Br s 57 -3.105337 2 Br px
Vector 81 Occ=0.000000D+00 E= 1.719605D+00
MO Center= 1.7D+00, 4.5D-10, 3.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.664007 2 Br fxyz 110 -2.468460 2 Br fxyz
5 -2.327551 1 Cd s 101 -2.301655 2 Br fxzz
99 1.888154 2 Br fxyy 109 -1.487583 2 Br fxyy
52 -1.431301 2 Br s 111 1.335112 2 Br fxzz
31 0.642085 1 Cd dxx 36 0.627179 1 Cd dzz
Vector 82 Occ=0.000000D+00 E= 1.723070D+00
MO Center= 1.7D+00, -4.3D-10, -3.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.040831 2 Br fyzz 114 -2.057098 2 Br fyzz
103 1.623214 2 Br fyyz 113 -1.056686 2 Br fyyz
102 -1.009099 2 Br fyyy 112 0.665439 2 Br fyyy
105 -0.553035 2 Br fzzz 115 0.406281 2 Br fzzz
98 0.091365 2 Br fxxz 62 -0.054123 2 Br pz
Vector 83 Occ=0.000000D+00 E= 1.723809D+00
MO Center= 1.7D+00, -7.2D-10, -3.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.012266 2 Br fyyz 113 -1.997514 2 Br fyyz
104 -1.669138 2 Br fyzz 114 1.195456 2 Br fyzz
105 -1.025108 2 Br fzzz 115 0.716714 2 Br fzzz
102 0.500368 2 Br fyyy 97 0.285650 2 Br fxxy
112 -0.263050 2 Br fyyy 107 -0.154893 2 Br fxxy
Vector 84 Occ=0.000000D+00 E= 1.771833D+00
MO Center= 1.7D+00, -2.3D-09, 6.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.983870 2 Br fxxz 108 -2.815781 2 Br fxxz
103 -1.196969 2 Br fyyz 62 1.185930 2 Br pz
105 -1.144662 2 Br fzzz 97 -1.120659 2 Br fxxy
107 1.057532 2 Br fxxy 86 -0.706515 2 Br dxz
59 0.683307 2 Br pz 80 0.598368 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 1.776556D+00
MO Center= 1.7D+00, 1.2D-08, 4.7D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.941069 2 Br fxxy 107 -2.859661 2 Br fxxy
61 1.338273 2 Br py 102 -1.238068 2 Br fyyy
98 1.104586 2 Br fxxz 108 -1.074010 2 Br fxxz
104 -1.062988 2 Br fyzz 58 0.774416 2 Br py
103 -0.692968 2 Br fyyz 85 -0.682453 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 1.876015D+00
MO Center= 1.5D+00, -2.1D-10, -2.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.396314 2 Br s 5 -4.806783 1 Cd s
99 -2.921074 2 Br fxyy 101 -2.832652 2 Br fxzz
60 2.462920 2 Br px 84 -1.983218 2 Br dxx
109 1.955903 2 Br fxyy 111 1.898435 2 Br fxzz
106 -1.873371 2 Br fxxx 51 -1.836767 2 Br s
Vector 87 Occ=0.000000D+00 E= 1.913808D+00
MO Center= 9.7D-02, -7.1D-08, -7.1D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.054863 1 Cd s 34 -14.523306 1 Cd dyy
36 -14.523321 1 Cd dzz 31 -13.748587 1 Cd dxx
60 -11.995405 2 Br px 52 11.886984 2 Br s
25 -7.371890 1 Cd dxx 28 -7.351623 1 Cd dyy
30 -7.352427 1 Cd dzz 57 -6.880567 2 Br px
Vector 88 Occ=0.000000D+00 E= 2.028765D+00
MO Center= 1.4D+00, 1.9D-09, -3.7D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.547167 2 Br pz 59 13.501808 2 Br pz
61 -8.849528 2 Br py 65 -7.915810 2 Br pz
113 -7.590162 2 Br fyyz 115 -7.584177 2 Br fzzz
108 -7.492220 2 Br fxxz 98 -6.747522 2 Br fxxz
103 -6.556022 2 Br fyyz 105 -6.567734 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.031228D+00
MO Center= 1.4D+00, -9.3D-09, -3.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.432844 2 Br py 58 13.437658 2 Br py
62 8.806577 2 Br pz 64 -7.881830 2 Br py
112 -7.560732 2 Br fyyy 114 -7.545088 2 Br fyzz
107 -7.445063 2 Br fxxy 97 -6.736395 2 Br fxxy
102 -6.513163 2 Br fyyy 104 -6.541406 2 Br fyzz
Vector 90 Occ=0.000000D+00 E= 2.076102D+00
MO Center= 3.1D-01, 8.7D-08, 8.7D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.760300 1 Cd s 60 18.829240 2 Br px
52 11.144800 2 Br s 57 10.825808 2 Br px
31 -8.658566 1 Cd dxx 34 -8.145110 1 Cd dyy
36 -8.174919 1 Cd dzz 109 -6.979913 2 Br fxyy
111 -6.979823 2 Br fxzz 63 -6.473556 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.085492D+00
MO Center= -1.2D+00, -1.2D-09, -2.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.183013 1 Cd dyz 23 -1.481241 1 Cd dyz
35 -1.052538 1 Cd dyz 28 -0.957344 1 Cd dyy
30 0.957757 1 Cd dzz 22 0.649774 1 Cd dyy
24 -0.649680 1 Cd dzz 34 0.462046 1 Cd dyy
36 -0.461318 1 Cd dzz 110 -0.429134 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.085538D+00
MO Center= -1.2D+00, -1.2D-09, -8.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.914215 1 Cd dyz 23 -1.298820 1 Cd dyz
30 -1.219813 1 Cd dzz 28 0.962183 1 Cd dyy
35 -0.923030 1 Cd dyz 5 0.883127 1 Cd s
22 -0.769845 1 Cd dyy 34 -0.752772 1 Cd dyy
24 0.710668 1 Cd dzz 60 0.540824 2 Br px
Vector 93 Occ=0.000000D+00 E= 2.168643D+00
MO Center= -1.0D+00, -3.4D-08, -1.3D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.140723 2 Br py 58 3.530090 2 Br py
26 2.756470 1 Cd dxy 62 2.306061 2 Br pz
112 -2.224167 2 Br fyyy 114 -2.220981 2 Br fyzz
64 -2.116649 2 Br py 97 -2.016663 2 Br fxxy
20 -1.789196 1 Cd dxy 102 -1.622969 2 Br fyyy
Vector 94 Occ=0.000000D+00 E= 2.169086D+00
MO Center= -1.0D+00, 5.6D-09, -1.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.998825 2 Br pz 59 3.448604 2 Br pz
27 2.761165 1 Cd dxz 61 -2.252727 2 Br py
113 -2.175816 2 Br fyyz 115 -2.174692 2 Br fzzz
65 -2.068220 2 Br pz 98 -1.970564 2 Br fxxz
21 -1.792268 1 Cd dxz 33 -1.602890 1 Cd dxz
Vector 95 Occ=0.000000D+00 E= 2.360965D+00
MO Center= -1.2D+00, 2.4D-11, -1.9D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.061541 1 Cd fyyz 45 -1.171185 1 Cd fyzz
46 -0.685577 1 Cd fzzz 43 0.395009 1 Cd fyyy
Vector 96 Occ=0.000000D+00 E= 2.360965D+00
MO Center= -1.2D+00, -1.6D-10, 3.4D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.059158 1 Cd fyzz 44 1.178053 1 Cd fyyz
43 -0.687961 1 Cd fyyy 46 -0.388142 1 Cd fzzz
Vector 97 Occ=0.000000D+00 E= 2.362206D+00
MO Center= -1.2D+00, 2.4D-10, 5.5D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.889603 1 Cd fxyz 40 -1.288684 1 Cd fxyy
42 1.288617 1 Cd fxzz 100 -0.095696 2 Br fxyz
110 0.091931 2 Br fxyz 101 -0.043084 2 Br fxzz
99 0.042277 2 Br fxyy 109 -0.041508 2 Br fxyy
111 0.040493 2 Br fxzz 29 -0.026688 1 Cd dyz
Vector 98 Occ=0.000000D+00 E= 2.362206D+00
MO Center= -1.2D+00, 6.5D-10, 1.4D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.577061 1 Cd fxyz 40 1.448063 1 Cd fxyy
42 -1.441260 1 Cd fxzz 5 -0.221072 1 Cd s
60 -0.138671 2 Br px 109 0.097784 2 Br fxyy
101 0.089176 2 Br fxzz 100 -0.085784 2 Br fxyz
110 0.082268 2 Br fxyz 57 -0.079054 2 Br px
Vector 99 Occ=0.000000D+00 E= 2.367206D+00
MO Center= -6.2D-01, -2.0D-07, -2.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.716259 1 Cd s 60 11.154812 2 Br px
57 6.366756 2 Br px 34 -5.016489 1 Cd dyy
36 -5.017241 1 Cd dzz 109 -4.002028 2 Br fxyy
111 -4.003886 2 Br fxzz 25 -3.913397 1 Cd dxx
63 -3.792614 2 Br px 106 -3.792736 2 Br fxxx
Vector 100 Occ=0.000000D+00 E= 2.376724D+00
MO Center= -1.2D+00, 2.1D-07, 8.0D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.270744 1 Cd fxxy 61 1.461055 2 Br py
107 -0.904805 2 Br fxxy 39 0.852815 1 Cd fxxz
58 0.852774 2 Br py 45 -0.571839 1 Cd fyzz
43 -0.562950 1 Cd fyyy 62 0.548725 2 Br pz
64 -0.529806 2 Br py 102 -0.459100 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.377020D+00
MO Center= -1.2D+00, -3.5D-08, 9.4D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.270892 1 Cd fxxz 62 1.473003 2 Br pz
108 -0.906731 2 Br fxxz 59 0.859212 2 Br pz
38 -0.852871 1 Cd fxxy 46 -0.567372 1 Cd fzzz
44 -0.558628 1 Cd fyyz 61 -0.553208 2 Br py
65 -0.532725 2 Br pz 103 -0.462899 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.469676D+00
MO Center= -8.4D-01, 9.6D-09, 9.7D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.489295 2 Br px 52 6.059142 2 Br s
57 4.286510 2 Br px 106 -3.117053 2 Br fxxx
63 -2.498554 2 Br px 99 -2.487741 2 Br fxyy
101 -2.487881 2 Br fxzz 51 -2.025931 2 Br s
87 -1.932576 2 Br dyy 89 -1.931189 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.542045D+00
MO Center= -1.3D+00, 2.2D-09, 2.2D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.168720 1 Cd s 4 17.037231 1 Cd s
3 -6.445608 1 Cd s 25 -6.133548 1 Cd dxx
52 6.074796 2 Br s 28 -5.876585 1 Cd dyy
30 -5.876921 1 Cd dzz 34 -5.743522 1 Cd dyy
36 -5.743330 1 Cd dzz 22 -5.405837 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 4.020386D+00
MO Center= 1.4D+00, 3.1D-09, 3.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.593336 2 Br px 51 7.282814 2 Br s
49 -6.429508 2 Br s 52 -5.811592 2 Br s
5 5.191150 1 Cd s 50 -4.982511 2 Br s
57 -4.049530 2 Br px 87 2.895876 2 Br dyy
89 2.892079 2 Br dzz 84 2.867721 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.135667D+00
MO Center= 1.7D+00, 5.6D-10, -1.5D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.442325 2 Br pz 59 19.496314 2 Br pz
61 -13.696889 2 Br py 98 -13.160971 2 Br fxxz
103 -13.147719 2 Br fyyz 105 -13.144474 2 Br fzzz
108 -9.021763 2 Br fxxz 113 -9.049371 2 Br fyyz
115 -9.051481 2 Br fzzz 65 -8.442495 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.137945D+00
MO Center= 1.7D+00, -3.2D-09, -1.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.476428 2 Br py 58 19.517215 2 Br py
62 13.709711 2 Br pz 97 -13.165790 2 Br fxxy
102 -13.158193 2 Br fyyy 104 -13.151970 2 Br fyzz
107 -9.034054 2 Br fxxy 112 -9.058499 2 Br fyyy
114 -9.062094 2 Br fyzz 64 -8.456586 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.207830D+00
MO Center= 1.8D+00, 2.0D-10, 2.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.011581 2 Br px 57 22.009082 2 Br px
99 -14.664614 2 Br fxyy 96 -14.587017 2 Br fxxx
101 -14.658817 2 Br fxzz 106 -10.572413 2 Br fxxx
109 -10.445639 2 Br fxyy 111 -10.449502 2 Br fxzz
63 -9.727774 2 Br px 5 7.366674 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.180100D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193865 1 Cd fxxy 43 -2.188398 1 Cd fyyy
45 -2.188430 1 Cd fyzz 11 2.037999 1 Cd py
8 1.740677 1 Cd py 61 0.863083 2 Br py
39 -0.823968 1 Cd fxxz 44 -0.821874 1 Cd fyyz
46 -0.821933 1 Cd fzzz 14 -0.797493 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.180645D+00
MO Center= -1.2D+00, 2.4D-09, -6.2D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193851 1 Cd fxxz 44 -2.188398 1 Cd fyyz
46 -2.188430 1 Cd fzzz 12 2.038125 1 Cd pz
9 1.740606 1 Cd pz 62 0.861589 2 Br pz
38 0.823963 1 Cd fxxy 43 0.821909 1 Cd fyyy
45 0.821968 1 Cd fyzz 15 -0.797547 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.348596D+00
MO Center= -1.2D+00, 3.6D-10, 3.7D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.560111 1 Cd s 10 -2.523931 1 Cd px
34 -2.511824 1 Cd dyy 36 -2.511768 1 Cd dzz
52 2.426457 2 Br s 37 2.401427 1 Cd fxxx
40 2.374998 1 Cd fxyy 42 2.375043 1 Cd fxzz
31 -2.022584 1 Cd dxx 7 -1.788249 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.032424D+00
MO Center= 1.6D+00, -2.4D-10, -2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.022959 2 Br s 52 41.864378 2 Br s
49 35.711376 2 Br s 51 -20.761521 2 Br s
84 -18.495868 2 Br dxx 87 -18.477250 2 Br dyy
89 -18.478482 2 Br dzz 78 -13.230177 2 Br dxx
81 -13.244614 2 Br dyy 83 -13.243339 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.052085D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.670297 1 Cd s 19 -15.351207 1 Cd dxx
22 -15.384178 1 Cd dyy 24 -15.384185 1 Cd dzz
5 15.204995 1 Cd s 2 -13.794437 1 Cd s
25 -5.550710 1 Cd dxx 28 -5.446952 1 Cd dyy
30 -5.446948 1 Cd dzz 3 4.176977 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.970413D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.467244 1 Cd s 2 -13.883880 1 Cd s
5 10.616940 1 Cd s 19 -10.575252 1 Cd dxx
22 -10.589073 1 Cd dyy 24 -10.589072 1 Cd dzz
3 6.533889 1 Cd s 1 4.385188 1 Cd s
25 -3.432608 1 Cd dxx 28 -3.384140 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.739093D+01
MO Center= 1.7D+00, 8.6D-14, 8.5D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.546831 2 Br s 72 -15.972622 2 Br dxx
75 -15.972417 2 Br dyy 77 -15.972403 2 Br dzz
48 15.302469 2 Br s 51 13.111669 2 Br s
50 5.216300 2 Br s 78 -4.088512 2 Br dxx
81 -4.089742 2 Br dyy 83 -4.089784 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190894D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.124663 1 Cd s 2 -6.035967 1 Cd s
19 -3.889841 1 Cd dxx 22 -3.894422 1 Cd dyy
24 -3.894422 1 Cd dzz 5 3.532856 1 Cd s
1 3.376024 1 Cd s 3 2.745281 1 Cd s
25 -1.184384 1 Cd dxx 28 -1.168155 1 Cd dyy
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 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 29 30
overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 37 36 39 38 40
overlap 0.997 0.988 0.998 0.995 1.000 0.903 0.999 0.999 0.998 0.902
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.985 1.000 0.997 0.991 0.994 0.998 0.999 0.995 1.000 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 56 53 57 54 55 58 60 62
overlap 0.993 0.999 0.973 0.999 0.993 0.979 1.000 0.991 0.998 0.996
alpha 61 62 63 64 65 66 67 68 69 70
beta 59 61 64 63 65 67 66 68 69 70
overlap 1.000 0.994 0.997 0.998 0.996 0.997 0.999 0.995 0.998 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 83 82
overlap 1.000 0.999 0.997 1.000 0.966 0.999 0.995 0.947 0.965 0.938
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 79 80 85 84 86 87 89 88 90
overlap 0.973 0.999 0.951 0.968 0.990 0.991 0.999 0.999 1.000 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 99 95 96 97 98 100
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.998 0.998 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
center of mass
--------------
x = -0.10110022 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1411.162949573509 0.000000000000
0.000000000000 0.000000000000 1411.162949573509
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.599064 -31.914323 -30.668788 61.984048
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 -16.837488 -245.722521 -223.387121 452.272154
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 -24.372087 -14.819338 -9.552750 0.000000
2 0 1 1 0.595091 -0.079951 0.675043 0.000000
2 0 0 2 -25.733050 -14.636491 -11.096560 0.000000
Line search:
step= 1.00 grad=-4.1D-07 hess= 2.1D-07 energy= -2741.255242 mode=accept
new step= 1.00 predicted energy= -2741.255242
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cd 48.0000 -1.24952379 0.00000000 0.00000000
2 Br 35.0000 1.65117211 0.00000000 0.00000000
Atomic Mass
-----------
Cd 113.903600
Br 79.916500
Effective nuclear repulsion energy (a.u.) 306.4843092342
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.1311646244 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Time after variat. SCF: 182.1
Time prior to 1st pass: 182.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240128
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.5,diis 1 -2741.2552424088 -2.87D+03 1.61D-06 1.33D-08 184.3
1.39D-06 1.37D-08
d= 0,ls=0.5,diis 2 -2741.2552424196 -1.08D-08 8.74D-07 7.29D-09 186.4
8.43D-07 8.03D-09
Total DFT energy = -2741.255242425965
One electron energy = -4119.800508034041
Coulomb energy = 1356.890801300695
Exchange-Corr. energy = -106.047331206872
Nuclear repulsion energy = 127.701795514253
Numeric. integr. density = 53.999999924829
Total iterative time = 6.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813157D+02
MO Center= 1.7D+00, -3.9D-16, -1.7D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000677 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209925D+01
MO Center= 1.7D+00, -4.6D-13, -1.9D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968911 2 Br s 49 -0.061196 2 Br s
52 -0.040518 2 Br s 50 -0.032368 2 Br s
72 0.030766 2 Br dxx 75 0.030844 2 Br dyy
77 0.030749 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601736D+01
MO Center= 1.7D+00, 8.6D-14, 3.2D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936287 2 Br py 56 0.351649 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.601164D+01
MO Center= 1.7D+00, 3.3D-13, 1.5D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000204 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600950D+01
MO Center= 1.7D+00, -6.7D-15, -2.3D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936286 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.684780D+00
MO Center= 1.7D+00, -6.6D-12, -2.5D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938191 2 Br s 51 0.062730 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.566209D+00
MO Center= 1.7D+00, -1.9D-12, -7.0D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940511 2 Br py 59 0.353235 2 Br pz
61 0.058536 2 Br py 64 0.036846 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.550330D+00
MO Center= 1.7D+00, 3.2D-12, 3.0D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007345 2 Br px 60 0.066118 2 Br px
63 0.036799 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.544269D+00
MO Center= 1.7D+00, -1.7D-12, -2.3D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939487 2 Br pz 58 -0.352851 2 Br py
62 0.055053 2 Br pz 65 0.035974 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.228697D+00
MO Center= -1.2D+00, 8.3D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934271 1 Cd s 2 -0.737929 1 Cd s
4 0.425858 1 Cd s 1 0.205817 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.778887D+00
MO Center= -1.2D+00, -1.3D-08, -4.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823388 1 Cd py 9 0.309245 1 Cd pz
11 0.149712 1 Cd py 12 0.056228 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.778380D+00
MO Center= -1.2D+00, 2.4D-09, -5.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823415 1 Cd pz 8 -0.309255 1 Cd py
12 0.149695 1 Cd pz 11 -0.056222 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.777427D+00
MO Center= -1.2D+00, 3.4D-10, 3.8D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.879179 1 Cd px 10 0.159450 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.767695D+00
MO Center= 1.7D+00, 1.7D-12, 9.0D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.870735 2 Br dyz 75 0.793206 2 Br dyy
72 -0.590647 2 Br dxx 77 -0.202471 2 Br dzz
82 0.078055 2 Br dyz 81 0.071032 2 Br dyy
78 -0.053016 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.764897D+00
MO Center= 1.7D+00, 1.9D-12, 1.2D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.565812 2 Br dxy 74 0.588085 2 Br dxz
79 0.139555 2 Br dxy 80 0.052414 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.760346D+00
MO Center= 1.7D+00, 5.8D-13, 7.9D-14, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.259407 2 Br dyz 75 -0.550685 2 Br dyy
77 0.550685 2 Br dzz 82 0.111407 2 Br dyz
81 -0.048714 2 Br dyy 83 0.048714 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.748418D+00
MO Center= 1.7D+00, 1.0D-12, 8.8D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567359 2 Br dxz 73 -0.588666 2 Br dxy
80 0.135717 2 Br dxz 79 -0.050973 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.748071D+00
MO Center= 1.7D+00, 9.1D-13, 5.2D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.764594 2 Br dxx 77 -0.767841 2 Br dzz
76 0.674336 2 Br dyz 83 -0.066631 2 Br dzz
78 0.066049 2 Br dxx 82 0.058409 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.568924D-01
MO Center= 1.6D+00, 3.0D-11, 4.3D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.636091 2 Br s 52 0.406852 2 Br s
51 0.270341 2 Br s 5 0.081149 1 Cd s
53 0.052754 2 Br s 89 -0.050311 2 Br dzz
84 -0.039120 2 Br dxx 49 -0.038518 2 Br s
93 -0.037442 2 Br dyy 95 -0.037139 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-6.992436D-01
MO Center= -1.2D+00, 1.1D-10, -9.8D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.632341 1 Cd dxx 25 0.362935 1 Cd dxx
22 -0.359515 1 Cd dyy 24 -0.276640 1 Cd dzz
28 -0.207681 1 Cd dyy 31 0.162574 1 Cd dxx
30 -0.159973 1 Cd dzz 34 -0.091727 1 Cd dyy
23 -0.072475 1 Cd dyz 36 -0.070834 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.980891D-01
MO Center= -1.2D+00, -4.1D-09, -2.5D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.042854 1 Cd dxy 26 0.600197 1 Cd dxy
21 0.391673 1 Cd dxz 32 0.264556 1 Cd dxy
27 0.225421 1 Cd dxz 33 0.099361 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.974841D-01
MO Center= -1.2D+00, -4.2D-09, -8.5D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.841800 1 Cd dyz 29 0.484351 1 Cd dyz
22 -0.367800 1 Cd dyy 24 0.367776 1 Cd dzz
28 -0.211623 1 Cd dyy 30 0.211609 1 Cd dzz
35 0.211875 1 Cd dyz 34 -0.092572 1 Cd dyy
36 0.092567 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.974676D-01
MO Center= -1.2D+00, 2.1D-09, 4.4D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.731995 1 Cd dyz 24 -0.450226 1 Cd dzz
29 0.421169 1 Cd dyz 22 0.387482 1 Cd dyy
30 -0.259151 1 Cd dzz 28 0.222843 1 Cd dyy
35 0.184238 1 Cd dyz 36 -0.113544 1 Cd dzz
34 0.097301 1 Cd dyy 19 0.062570 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.973357D-01
MO Center= -1.2D+00, 4.1D-09, 1.0D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.043938 1 Cd dxz 27 0.600782 1 Cd dxz
20 -0.392080 1 Cd dxy 33 0.264105 1 Cd dxz
26 -0.225640 1 Cd dxy 32 -0.099192 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.504403D-01
MO Center= 1.6D+00, -3.1D-10, -1.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.368290 2 Br py 64 0.362662 2 Br py
67 0.181785 2 Br py 62 0.138322 2 Br pz
65 0.136208 2 Br pz 58 -0.123435 2 Br py
107 0.083574 2 Br fxxy 102 0.076682 2 Br fyyy
20 -0.074303 1 Cd dxy 112 0.074127 2 Br fyyy
Vector 26 Occ=1.000000D+00 E=-5.406182D-01
MO Center= 1.1D+00, -2.9D-09, -3.1D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.485095 1 Cd s 63 -0.332237 2 Br px
60 -0.323170 2 Br px 3 -0.193697 1 Cd s
4 -0.177164 1 Cd s 66 -0.155348 2 Br px
2 0.121640 1 Cd s 57 0.119778 2 Br px
19 -0.090974 1 Cd dxx 106 -0.085356 2 Br fxxx
Vector 27 Occ=1.000000D+00 E=-5.021884D-01
MO Center= 1.6D+00, -3.6D-11, 7.8D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.380920 2 Br pz 65 0.351887 2 Br pz
68 0.207033 2 Br pz 61 -0.143065 2 Br py
64 -0.132161 2 Br py 59 -0.111541 2 Br pz
108 0.085964 2 Br fxxz 67 -0.077757 2 Br py
113 0.072957 2 Br fyyz 103 0.068130 2 Br fyyz
Vector 28 Occ=1.000000D+00 E=-4.303807D-01
MO Center= -9.7D-01, 1.8D-08, 1.8D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.190582 1 Cd s 3 -0.437467 1 Cd s
4 -0.383839 1 Cd s 6 0.270903 1 Cd s
2 0.262429 1 Cd s 63 0.189898 2 Br px
60 0.162552 2 Br px 31 -0.102452 1 Cd dxx
36 -0.102360 1 Cd dzz 66 0.102631 2 Br px
Vector 29 Occ=0.000000D+00 E=-2.520426D-01
MO Center= -1.1D+00, -2.3D-08, -7.7D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.540869 1 Cd py 17 0.488251 1 Cd py
8 -0.249875 1 Cd py 15 0.203139 1 Cd pz
18 0.183377 1 Cd pz 91 -0.097990 2 Br dxy
9 -0.093848 1 Cd pz 85 -0.075290 2 Br dxy
64 -0.060572 2 Br py 11 -0.053399 1 Cd py
Vector 30 Occ=0.000000D+00 E=-2.487790D-01
MO Center= -1.2D+00, 5.2D-09, -1.0D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.544887 1 Cd pz 18 0.496700 1 Cd pz
9 -0.251279 1 Cd pz 14 -0.204648 1 Cd py
17 -0.186550 1 Cd py 8 0.094375 1 Cd py
92 -0.076957 2 Br dxz 62 -0.067619 2 Br pz
86 -0.064803 2 Br dxz 65 -0.058950 2 Br pz
Vector 31 Occ=0.000000D+00 E=-2.191975D-01
MO Center= -1.1D+00, 4.0D-09, 3.7D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.697591 1 Cd px 13 0.589930 1 Cd px
7 -0.260449 1 Cd px 66 0.227417 2 Br px
6 0.192453 1 Cd s 52 -0.167705 2 Br s
50 -0.165049 2 Br s 60 0.149811 2 Br px
51 -0.125395 2 Br s 63 0.111943 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.380381D-01
MO Center= 1.1D+00, 5.1D-09, 5.3D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.637710 2 Br s 5 -1.547294 1 Cd s
90 -0.605243 2 Br dxx 51 -0.472043 2 Br s
95 -0.427918 2 Br dzz 84 -0.420315 2 Br dxx
16 -0.386115 1 Cd px 93 -0.326424 2 Br dyy
52 0.318055 2 Br s 69 -0.314586 2 Br px
Vector 33 Occ=0.000000D+00 E=-9.113342D-02
MO Center= 2.0D+00, -5.3D-08, -2.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.138585 2 Br py 71 0.427629 2 Br pz
61 -0.345603 2 Br py 67 -0.237788 2 Br py
17 -0.204101 1 Cd py 14 -0.171653 1 Cd py
62 -0.129802 2 Br pz 91 0.128800 2 Br dxy
85 0.111006 2 Br dxy 58 -0.093562 2 Br py
Vector 34 Occ=0.000000D+00 E=-8.991863D-02
MO Center= 2.5D+00, 5.2D-08, 2.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.320272 1 Cd s 69 1.191966 2 Br px
66 -0.601409 2 Br px 60 -0.470458 2 Br px
90 0.395430 2 Br dxx 6 -0.285575 1 Cd s
16 -0.253864 1 Cd px 52 -0.238182 2 Br s
109 0.232343 2 Br fxyy 111 0.218714 2 Br fxzz
Vector 35 Occ=0.000000D+00 E=-8.376082D-02
MO Center= 2.0D+00, -8.7D-10, -9.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.187292 2 Br pz 70 -0.445922 2 Br py
62 -0.411554 2 Br pz 68 -0.341421 2 Br pz
18 -0.206542 1 Cd pz 15 -0.179471 1 Cd pz
61 0.154571 2 Br py 59 -0.131185 2 Br pz
67 0.128231 2 Br py 113 0.125344 2 Br fyyz
Vector 36 Occ=0.000000D+00 E=-5.759220D-02
MO Center= 1.3D+00, 1.8D-08, 7.6D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.522171 1 Cd s 94 0.901172 2 Br dyz
93 0.711758 2 Br dyy 6 -0.580334 1 Cd s
95 -0.318730 2 Br dzz 53 -0.314320 2 Br s
36 -0.296828 1 Cd dzz 52 -0.251325 2 Br s
31 -0.246556 1 Cd dxx 87 0.216044 2 Br dyy
Vector 37 Occ=0.000000D+00 E=-5.689860D-02
MO Center= 1.6D+00, 3.1D-09, -1.4D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.089381 2 Br dyz 93 -0.476337 2 Br dyy
95 0.476337 2 Br dzz 88 0.184433 2 Br dyz
82 0.183025 2 Br dyz 76 -0.163240 2 Br dyz
35 0.105813 1 Cd dyz 110 -0.097766 2 Br fxyz
87 -0.080645 2 Br dyy 89 0.080644 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-5.331772D-02
MO Center= 7.5D-01, 1.4D-08, 8.1D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.354337 2 Br dxy 17 0.555448 1 Cd py
92 0.508660 2 Br dxz 67 -0.352479 2 Br py
85 0.243965 2 Br dxy 70 -0.224751 2 Br py
79 0.219091 2 Br dxy 18 0.208614 1 Cd pz
61 -0.209086 2 Br py 114 0.207650 2 Br fyzz
Vector 39 Occ=0.000000D+00 E=-3.772100D-02
MO Center= 7.0D-01, -1.6D-06, 4.3D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.397685 2 Br dxz 18 0.607489 1 Cd pz
91 -0.524940 2 Br dxy 68 -0.381979 2 Br pz
62 -0.248869 2 Br pz 115 0.230569 2 Br fzzz
17 -0.228160 1 Cd py 33 -0.228904 1 Cd dxz
113 0.228403 2 Br fyyz 80 0.210066 2 Br dxz
Vector 40 Occ=0.000000D+00 E=-3.769110D-02
MO Center= -9.0D-01, 1.6D-06, -4.3D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.466352 1 Cd s 6 -2.252558 1 Cd s
53 1.002718 2 Br s 34 -0.752569 1 Cd dyy
36 -0.714440 1 Cd dzz 31 -0.707735 1 Cd dxx
13 -0.584239 1 Cd px 30 -0.505901 1 Cd dzz
25 -0.494425 1 Cd dxx 69 -0.490285 2 Br px
Vector 41 Occ=0.000000D+00 E=-1.024198D-03
MO Center= -1.1D-01, 1.0D-08, 5.3D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.008240 1 Cd s 16 2.744714 1 Cd px
53 -2.364682 2 Br s 52 1.882216 2 Br s
69 1.776266 2 Br px 66 1.636846 2 Br px
90 -1.188465 2 Br dxx 5 -1.040133 1 Cd s
60 0.689038 2 Br px 109 -0.672546 2 Br fxyy
Vector 42 Occ=0.000000D+00 E= 2.328885D-02
MO Center= -1.0D+00, -3.5D-08, -1.3D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325856 1 Cd py 17 -1.285299 1 Cd py
67 0.770623 2 Br py 61 0.641393 2 Br py
15 0.497963 1 Cd pz 18 -0.482730 1 Cd pz
112 -0.442148 2 Br fyyy 114 -0.443843 2 Br fyzz
58 0.399163 2 Br py 107 -0.326507 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 2.665710D-02
MO Center= -9.8D-01, 5.7D-09, -1.4D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.335638 1 Cd pz 18 -1.278852 1 Cd pz
68 0.658894 2 Br pz 62 0.571354 2 Br pz
14 -0.501636 1 Cd py 17 0.480309 1 Cd py
113 -0.391976 2 Br fyyz 115 -0.393109 2 Br fzzz
59 0.356402 2 Br pz 108 -0.285971 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 7.306171D-02
MO Center= 1.3D+00, 1.1D-09, 2.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.114989 2 Br s 6 -3.487891 1 Cd s
69 -2.325977 2 Br px 95 -2.304793 2 Br dzz
93 -2.207485 2 Br dyy 52 1.759096 2 Br s
90 -1.147511 2 Br dxx 87 -1.120327 2 Br dyy
89 -1.088424 2 Br dzz 51 -1.061592 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.016195D-01
MO Center= 2.4D+00, -3.7D-09, -1.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.825650 2 Br s 52 2.967686 2 Br s
66 -2.327585 2 Br px 90 -2.085910 2 Br dxx
60 -1.793737 2 Br px 93 -1.661939 2 Br dyy
95 -1.659307 2 Br dzz 84 -1.212732 2 Br dxx
106 1.213383 2 Br fxxx 109 1.208205 2 Br fxyy
Vector 46 Occ=0.000000D+00 E= 1.162564D-01
MO Center= 1.8D+00, -3.5D-09, -1.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.424264 2 Br py 61 2.400763 2 Br py
107 -1.725650 2 Br fxxy 114 -1.705312 2 Br fyzz
112 -1.688715 2 Br fyyy 70 -1.530908 2 Br py
58 1.492808 2 Br py 68 1.286084 2 Br pz
64 -1.210622 2 Br py 102 -0.965762 2 Br fyyy
Vector 47 Occ=0.000000D+00 E= 1.283534D-01
MO Center= 1.8D+00, 1.5D-09, -3.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.495250 2 Br pz 62 2.512398 2 Br pz
108 -1.786710 2 Br fxxz 115 -1.777683 2 Br fzzz
113 -1.760457 2 Br fyyz 59 1.558924 2 Br pz
71 -1.504536 2 Br pz 67 -1.312744 2 Br py
65 -1.254847 2 Br pz 103 -1.006871 2 Br fyyz
Vector 48 Occ=0.000000D+00 E= 1.757745D-01
MO Center= 6.5D-01, -1.9D-08, -2.0D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.910473 2 Br px 60 2.243733 2 Br px
106 -1.891573 2 Br fxxx 111 -1.735816 2 Br fxzz
109 -1.655634 2 Br fxyy 13 1.524075 1 Cd px
90 -1.465162 2 Br dxx 57 1.355514 2 Br px
5 -1.139351 1 Cd s 63 -1.129601 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.106436D-01
MO Center= -1.0D+00, -1.7D-09, -2.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.451967 1 Cd dyz 34 -0.635538 1 Cd dyy
36 0.635503 1 Cd dzz 29 -0.501727 1 Cd dyz
23 -0.386437 1 Cd dyz 110 -0.378159 2 Br fxyz
88 -0.327394 2 Br dyz 28 0.219602 1 Cd dyy
30 -0.219606 1 Cd dzz 22 0.169143 1 Cd dyy
Vector 50 Occ=0.000000D+00 E= 2.108317D-01
MO Center= -1.0D+00, -2.0D-09, -1.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.269710 1 Cd dyz 34 0.759557 1 Cd dyy
36 -0.690886 1 Cd dzz 29 -0.438648 1 Cd dyz
23 -0.337880 1 Cd dyz 110 -0.326939 2 Br fxyz
88 -0.283331 2 Br dyz 109 -0.275345 2 Br fxyy
30 0.254803 1 Cd dzz 28 -0.246284 1 Cd dyy
Vector 51 Occ=0.000000D+00 E= 2.830505D-01
MO Center= -4.0D-01, -5.0D-09, -1.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.744783 1 Cd dxy 107 0.888875 2 Br fxxy
67 -0.800676 2 Br py 33 0.655303 1 Cd dxz
26 -0.550633 1 Cd dxy 85 0.533558 2 Br dxy
20 -0.451839 1 Cd dxy 61 -0.359901 2 Br py
108 0.333842 2 Br fxxz 68 -0.300717 2 Br pz
Vector 52 Occ=0.000000D+00 E= 2.915953D-01
MO Center= -4.5D-01, -2.9D-10, -1.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.803348 1 Cd dxz 108 0.928364 2 Br fxxz
68 -0.859708 2 Br pz 32 -0.677298 1 Cd dxy
27 -0.561358 1 Cd dxz 21 -0.456577 1 Cd dxz
92 0.435980 2 Br dxz 62 -0.428857 2 Br pz
86 0.369558 2 Br dxz 107 -0.348673 2 Br fxxy
Vector 53 Occ=0.000000D+00 E= 3.340377D-01
MO Center= 1.5D+00, 5.1D-10, 1.3D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.556818 2 Br s 6 -1.329283 1 Cd s
88 1.314735 2 Br dyz 94 -1.196185 2 Br dyz
93 -1.110584 2 Br dyy 87 0.952609 2 Br dyy
90 0.749479 2 Br dxx 16 -0.709373 1 Cd px
66 -0.684081 2 Br px 69 -0.605609 2 Br px
Vector 54 Occ=0.000000D+00 E= 3.367938D-01
MO Center= 1.6D+00, 6.5D-10, 1.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.612281 2 Br dyz 94 -1.462606 2 Br dyz
87 -0.705001 2 Br dyy 89 0.705000 2 Br dzz
93 0.639559 2 Br dyy 95 -0.639545 2 Br dzz
35 0.361813 1 Cd dyz 76 -0.258507 2 Br dyz
110 -0.215123 2 Br fxyz 34 -0.158211 1 Cd dyy
Vector 55 Occ=0.000000D+00 E= 3.443667D-01
MO Center= 1.6D+00, -9.1D-10, -1.6D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.183268 2 Br dxy 85 1.993986 2 Br dxy
92 -0.819989 2 Br dxz 86 0.748899 2 Br dxz
107 -0.732607 2 Br fxxy 32 -0.534617 1 Cd dxy
17 -0.393936 1 Cd py 61 0.301037 2 Br py
73 -0.290227 2 Br dxy 108 -0.275151 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 3.576375D-01
MO Center= 8.5D-01, -1.7D-10, -2.6D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.533792 1 Cd s 53 -3.312634 2 Br s
52 2.690441 2 Br s 90 -2.253182 2 Br dxx
66 2.156588 2 Br px 16 1.972158 1 Cd px
69 1.407676 2 Br px 31 1.242023 1 Cd dxx
89 -1.116425 2 Br dzz 5 -0.891700 1 Cd s
Vector 57 Occ=0.000000D+00 E= 3.666804D-01
MO Center= 1.7D+00, -3.6D-10, 4.7D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.130273 2 Br dxz 86 2.056191 2 Br dxz
91 0.800085 2 Br dxy 85 -0.772262 2 Br dxy
108 -0.670855 2 Br fxxz 33 -0.402604 1 Cd dxz
18 -0.361890 1 Cd pz 62 0.300481 2 Br pz
74 -0.301328 2 Br dxz 107 0.251959 2 Br fxxy
Vector 58 Occ=0.000000D+00 E= 4.645161D-01
MO Center= 4.4D-01, 6.5D-09, 7.3D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -4.486018 2 Br s 5 4.103049 1 Cd s
84 2.257923 2 Br dxx 31 -1.917766 1 Cd dxx
60 -1.670524 2 Br px 95 1.673774 2 Br dzz
66 -1.622160 2 Br px 53 -1.562085 2 Br s
93 1.568718 2 Br dyy 51 1.538471 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.103712D-01
MO Center= 1.6D+00, -5.6D-10, -2.3D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.176987 2 Br fyzz 113 1.346270 2 Br fyyz
112 -0.799737 2 Br fyyy 115 -0.251750 2 Br fzzz
104 -0.230328 2 Br fyzz 62 -0.202639 2 Br pz
68 -0.151759 2 Br pz 59 -0.099068 2 Br pz
105 0.097607 2 Br fzzz 33 0.085359 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 5.104877D-01
MO Center= 1.6D+00, -3.5D-10, -1.5D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.289551 2 Br fyyz 114 -1.045645 2 Br fyzz
115 -0.686680 2 Br fzzz 112 0.552109 2 Br fyyy
61 -0.206851 2 Br py 103 -0.184097 2 Br fyyz
104 0.173598 2 Br fyzz 67 -0.155300 2 Br py
58 -0.101449 2 Br py 105 0.092540 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.168894D-01
MO Center= 1.6D+00, 7.0D-10, 1.4D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.103376 2 Br fxyz 109 -1.357415 2 Br fxyy
111 1.357315 2 Br fxzz 35 0.322473 1 Cd dyz
100 -0.291422 2 Br fxyz 34 -0.141031 1 Cd dyy
36 0.141058 1 Cd dzz 99 0.127444 2 Br fxyy
101 -0.127483 2 Br fxzz 23 -0.084276 1 Cd dyz
Vector 62 Occ=0.000000D+00 E= 5.171663D-01
MO Center= 1.6D+00, 4.5D-10, 5.2D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.704659 2 Br fxyz 109 1.888266 2 Br fxyy
111 -1.203592 2 Br fxzz 52 -0.697987 2 Br s
5 0.492689 1 Cd s 66 -0.468565 2 Br px
60 -0.406476 2 Br px 90 0.289216 2 Br dxx
35 0.280991 1 Cd dyz 101 0.277271 2 Br fxzz
Vector 63 Occ=0.000000D+00 E= 6.126817D-01
MO Center= 1.1D+00, 1.2D-08, 4.8D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.096754 2 Br fxxy 61 -1.558650 2 Br py
32 -1.281987 1 Cd dxy 108 1.163074 2 Br fxxz
91 -1.018968 2 Br dxy 58 -0.815310 2 Br py
62 -0.585395 2 Br pz 33 -0.481487 1 Cd dxz
85 0.479226 2 Br dxy 104 0.473233 2 Br fyzz
Vector 64 Occ=0.000000D+00 E= 6.310913D-01
MO Center= 1.2D+00, -3.5D-09, 9.1D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.207499 2 Br fxxz 62 -1.724703 2 Br pz
33 -1.243191 1 Cd dxz 107 -1.204669 2 Br fxxy
92 -1.004081 2 Br dxz 59 -0.899297 2 Br pz
61 0.647764 2 Br py 105 0.519896 2 Br fzzz
103 0.503057 2 Br fyyz 86 0.483118 2 Br dxz
Vector 65 Occ=0.000000D+00 E= 6.650759D-01
MO Center= 1.7D+00, -3.5D-08, -3.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.578645 2 Br s 5 -7.427023 1 Cd s
51 -6.106945 2 Br s 53 5.683996 2 Br s
87 -4.718699 2 Br dyy 89 -4.723023 2 Br dzz
84 -4.555753 2 Br dxx 90 -4.554720 2 Br dxx
93 -4.217579 2 Br dyy 95 -4.220439 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 6.945288D-01
MO Center= 1.7D+00, 3.8D-08, 1.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.137913 2 Br py 114 -4.997770 2 Br fyzz
112 -4.954389 2 Br fyyy 58 4.785660 2 Br py
67 4.421499 2 Br py 107 -4.420620 2 Br fxxy
62 3.431980 2 Br pz 97 -2.639668 2 Br fxxy
102 -2.620034 2 Br fyyy 104 -2.631923 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 7.180174D-01
MO Center= 1.7D+00, -1.9D-08, 5.0D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.318126 2 Br pz 115 -5.019095 2 Br fzzz
113 -4.977627 2 Br fyyz 59 4.886061 2 Br pz
108 -4.416366 2 Br fxxz 68 4.391153 2 Br pz
61 -3.499667 2 Br py 98 -2.679940 2 Br fxxz
103 -2.661235 2 Br fyyz 105 -2.674395 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 7.185469D-01
MO Center= 1.6D+00, 1.3D-08, -3.7D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.035918 2 Br px 111 -5.723117 2 Br fxzz
109 -5.620261 2 Br fxyy 57 5.271723 2 Br px
106 -5.285407 2 Br fxxx 66 4.940568 2 Br px
99 -2.905845 2 Br fxyy 101 -2.916776 2 Br fxzz
96 -2.838543 2 Br fxxx 63 -2.720741 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.511283D-01
MO Center= -9.0D-02, 1.6D-08, 1.3D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.157432 2 Br s 4 3.310851 1 Cd s
6 -3.074924 1 Cd s 52 2.862551 2 Br s
93 -1.642717 2 Br dyy 95 -1.650140 2 Br dzz
66 -1.384616 2 Br px 111 1.288036 2 Br fxzz
109 1.184220 2 Br fxyy 51 -1.113437 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.725717D-01
MO Center= 4.0D-03, 8.8D-09, 8.9D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.447918 1 Cd s 4 -4.126055 1 Cd s
31 -4.058077 1 Cd dxx 66 -2.834666 2 Br px
90 2.134049 2 Br dxx 34 -2.090465 1 Cd dyy
36 -2.086853 1 Cd dzz 13 -1.925171 1 Cd px
111 1.875079 2 Br fxzz 109 1.792443 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 1.324827D+00
MO Center= 2.7D-01, 2.3D-08, 2.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 62.261583 1 Cd s 52 -44.982586 2 Br s
34 -17.043309 1 Cd dyy 36 -17.044260 1 Cd dzz
31 -16.944851 1 Cd dxx 51 13.293976 2 Br s
84 13.341468 2 Br dxx 87 12.903183 2 Br dyy
89 12.888827 2 Br dzz 28 -8.418912 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.543059D+00
MO Center= -3.9D-01, 9.1D-08, 7.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 59.181183 1 Cd s 52 45.351955 2 Br s
31 -16.739374 1 Cd dxx 34 -15.962612 1 Cd dyy
36 -15.961704 1 Cd dzz 51 -13.801704 2 Br s
87 -13.169475 2 Br dyy 89 -13.129517 2 Br dzz
84 -13.010228 2 Br dxx 53 8.432101 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.547848D+00
MO Center= -9.1D-01, -1.0D-07, -3.7D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.221452 1 Cd py 14 -1.424761 1 Cd py
8 -1.086665 1 Cd py 61 -0.872196 2 Br py
97 0.876180 2 Br fxxy 12 0.834331 1 Cd pz
79 -0.689326 2 Br dxy 85 0.660925 2 Br dxy
15 -0.535110 1 Cd pz 17 0.508561 1 Cd py
Vector 74 Occ=0.000000D+00 E= 1.552128D+00
MO Center= -1.0D+00, 1.4D-08, -3.3D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.283920 1 Cd pz 15 -1.471755 1 Cd pz
9 -1.115162 1 Cd pz 11 -0.857793 1 Cd py
62 -0.848316 2 Br pz 98 0.738835 2 Br fxxz
14 0.552761 1 Cd py 18 0.532612 1 Cd pz
80 -0.518859 2 Br dxz 59 -0.484820 2 Br pz
Vector 75 Occ=0.000000D+00 E= 1.625863D+00
MO Center= 1.6D+00, -4.8D-10, -2.8D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.692278 1 Cd s 52 2.014685 2 Br s
82 1.741224 2 Br dyz 88 -1.735378 2 Br dyz
87 -1.715800 2 Br dyy 81 1.088498 2 Br dyy
83 -0.902551 2 Br dzz 60 -0.892314 2 Br px
31 -0.832249 1 Cd dxx 34 -0.712647 1 Cd dyy
Vector 76 Occ=0.000000D+00 E= 1.628585D+00
MO Center= 1.6D+00, 6.5D-11, 6.4D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.042771 2 Br dyz 88 -2.034595 2 Br dyz
81 -0.893225 2 Br dyy 83 0.893229 2 Br dzz
87 0.889670 2 Br dyy 89 -0.889634 2 Br dzz
94 0.835500 2 Br dyz 76 -0.594528 2 Br dyz
100 -0.515298 2 Br fxyz 93 -0.365325 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.637996D+00
MO Center= 1.3D+00, -7.7D-10, -1.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.443673 2 Br dxy 79 2.391253 2 Br dxy
91 1.046569 2 Br dxy 86 -0.917792 2 Br dxz
80 0.898105 2 Br dxz 11 0.785548 1 Cd py
73 -0.690145 2 Br dxy 61 -0.610563 2 Br py
107 0.610615 2 Br fxxy 14 -0.534900 1 Cd py
Vector 78 Occ=0.000000D+00 E= 1.665236D+00
MO Center= 1.4D+00, -5.3D-10, -5.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.325881 2 Br dxz 80 2.294954 2 Br dxz
92 0.987704 2 Br dxz 85 0.873555 2 Br dxy
79 -0.861939 2 Br dxy 103 0.862337 2 Br fyyz
104 0.837978 2 Br fyzz 74 -0.662751 2 Br dxz
108 0.653271 2 Br fxxz 114 -0.642431 2 Br fyzz
Vector 79 Occ=0.000000D+00 E= 1.671038D+00
MO Center= 1.7D+00, -3.0D-10, 1.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.060066 2 Br fyyz 113 -2.062682 2 Br fyyz
104 -1.423312 2 Br fyzz 114 1.033043 2 Br fyzz
105 -0.927980 2 Br fzzz 102 0.719486 2 Br fyyy
115 0.656223 2 Br fzzz 97 -0.463178 2 Br fxxy
107 0.453393 2 Br fxxy 112 -0.427839 2 Br fyyy
Vector 80 Occ=0.000000D+00 E= 1.672107D+00
MO Center= 1.7D+00, 8.1D-10, 1.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.849186 2 Br fyzz 114 -1.939558 2 Br fyzz
103 1.570294 2 Br fyyz 113 -1.076866 2 Br fyyz
102 -0.966107 2 Br fyyy 86 0.884404 2 Br dxz
80 -0.859582 2 Br dxz 112 0.660998 2 Br fyyy
105 -0.479711 2 Br fzzz 92 -0.412536 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 1.676872D+00
MO Center= 1.7D+00, 9.8D-10, -4.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.648524 2 Br fxyz 110 -2.488215 2 Br fxyz
99 2.469623 2 Br fxyy 5 1.797346 1 Cd s
101 -1.702816 2 Br fxzz 109 -1.640704 2 Br fxyy
111 1.204809 2 Br fxzz 34 -0.489320 1 Cd dyy
36 -0.456744 1 Cd dzz 60 -0.429815 2 Br px
Vector 82 Occ=0.000000D+00 E= 1.678713D+00
MO Center= 1.7D+00, -3.9D-10, -5.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.202887 2 Br fxyz 110 -2.866002 2 Br fxyz
99 -1.837557 2 Br fxyy 101 1.837594 2 Br fxzz
109 1.253058 2 Br fxyy 111 -1.253074 2 Br fxzz
82 0.249061 2 Br dyz 88 -0.245946 2 Br dyz
29 -0.125712 1 Cd dyz 23 0.118865 1 Cd dyz
Vector 83 Occ=0.000000D+00 E= 1.698021D+00
MO Center= 1.2D+00, -1.3D-08, -8.3D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 21.030455 1 Cd s 52 14.898637 2 Br s
31 -6.011277 1 Cd dxx 34 -5.558771 1 Cd dyy
36 -5.563677 1 Cd dzz 89 -5.242153 2 Br dzz
60 -5.095547 2 Br px 87 -4.778271 2 Br dyy
51 -4.437263 2 Br s 57 -2.912465 2 Br px
Vector 84 Occ=0.000000D+00 E= 1.728539D+00
MO Center= 1.7D+00, 1.7D-08, 6.4D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.926640 2 Br fxxy 107 -2.794381 2 Br fxxy
104 -1.417956 2 Br fyzz 61 1.163139 2 Br py
98 1.099185 2 Br fxxz 102 -1.046123 2 Br fyyy
108 -1.049511 2 Br fxxz 85 -0.740415 2 Br dxy
58 0.664742 2 Br py 79 0.627617 2 Br dxy
Vector 85 Occ=0.000000D+00 E= 1.759382D+00
MO Center= 1.7D+00, -2.1D-09, 5.8D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.976869 2 Br fxxz 108 -2.780257 2 Br fxxz
105 -1.194643 2 Br fzzz 62 1.116687 2 Br pz
97 -1.118049 2 Br fxxy 107 1.044206 2 Br fxxy
103 -0.943791 2 Br fyyz 104 0.775354 2 Br fyzz
86 -0.730699 2 Br dxz 59 0.643671 2 Br pz
Vector 86 Occ=0.000000D+00 E= 1.849702D+00
MO Center= 1.5D+00, 6.0D-11, -8.9D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.674014 2 Br s 5 -3.968072 1 Cd s
101 -2.988503 2 Br fxzz 99 -2.519006 2 Br fxyy
111 2.243372 2 Br fxzz 84 -2.106675 2 Br dxx
60 1.998749 2 Br px 51 -1.937260 2 Br s
109 1.932224 2 Br fxyy 87 -1.810316 2 Br dyy
Vector 87 Occ=0.000000D+00 E= 1.894060D+00
MO Center= 6.2D-02, -6.7D-08, -7.0D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.691924 1 Cd s 34 -14.681970 1 Cd dyy
36 -14.683355 1 Cd dzz 31 -13.892132 1 Cd dxx
52 12.350695 2 Br s 60 -11.862118 2 Br px
25 -7.451238 1 Cd dxx 28 -7.445346 1 Cd dyy
30 -7.438855 1 Cd dzz 57 -6.804754 2 Br px
Vector 88 Occ=0.000000D+00 E= 1.993281D+00
MO Center= 1.5D+00, -8.0D-09, -2.7D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.631362 2 Br py 58 13.553913 2 Br py
62 8.875551 2 Br pz 64 -7.959470 2 Br py
112 -7.649717 2 Br fyyy 114 -7.657247 2 Br fyzz
107 -7.551778 2 Br fxxy 97 -6.740858 2 Br fxxy
102 -6.581375 2 Br fyyy 104 -6.562853 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.019971D+00
MO Center= 1.4D+00, 2.9D-09, -6.3D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.453289 2 Br pz 59 13.448172 2 Br pz
61 -8.808653 2 Br py 65 -7.885070 2 Br pz
113 -7.550159 2 Br fyyz 115 -7.556908 2 Br fzzz
108 -7.481487 2 Br fxxz 98 -6.702717 2 Br fxxz
103 -6.554008 2 Br fyyz 105 -6.536420 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.059657D+00
MO Center= 3.4D-01, 8.2D-08, 8.9D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 30.610827 1 Cd s 60 19.037483 2 Br px
52 11.125618 2 Br s 57 10.947514 2 Br px
31 -8.382333 1 Cd dxx 34 -7.854945 1 Cd dyy
36 -7.837332 1 Cd dzz 109 -6.986289 2 Br fxyy
111 -7.011757 2 Br fxzz 63 -6.545905 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.068976D+00
MO Center= -1.2D+00, -1.9D-09, -2.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.183668 1 Cd dyz 23 -1.485018 1 Cd dyz
35 -1.052798 1 Cd dyz 28 -0.956441 1 Cd dyy
30 0.956347 1 Cd dzz 22 0.650391 1 Cd dyy
24 -0.650414 1 Cd dzz 34 0.461016 1 Cd dyy
36 -0.461184 1 Cd dzz 110 -0.417787 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.068997D+00
MO Center= -1.2D+00, -3.1D-09, -1.8D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.912385 1 Cd dyz 23 -1.300513 1 Cd dyz
28 1.161780 1 Cd dyy 30 -1.021426 1 Cd dzz
35 -0.922055 1 Cd dyz 24 0.758981 1 Cd dzz
22 -0.725703 1 Cd dyy 36 0.651272 1 Cd dzz
5 -0.487783 1 Cd s 34 -0.401359 1 Cd dyy
Vector 93 Occ=0.000000D+00 E= 2.151168D+00
MO Center= -1.1D+00, -3.3D-08, -1.2D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.270247 2 Br py 58 3.032587 2 Br py
26 2.778791 1 Cd dxy 62 1.979387 2 Br pz
112 -1.946750 2 Br fyyy 114 -1.949333 2 Br fyzz
64 -1.828667 2 Br py 20 -1.808751 1 Cd dxy
97 -1.747414 2 Br fxxy 32 -1.611477 1 Cd dxy
Vector 94 Occ=0.000000D+00 E= 2.153970D+00
MO Center= -1.0D+00, 6.2D-09, -1.6D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.347067 2 Br pz 59 3.648218 2 Br pz
27 2.750372 1 Cd dxz 61 -2.383818 2 Br py
113 -2.288186 2 Br fyyz 115 -2.291110 2 Br fzzz
65 -2.185550 2 Br pz 98 -2.071826 2 Br fxxz
21 -1.788924 1 Cd dxz 103 -1.688901 2 Br fyyz
Vector 95 Occ=0.000000D+00 E= 2.353565D+00
MO Center= -6.1D-01, -1.0D-07, -9.9D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.604033 1 Cd s 60 11.232984 2 Br px
57 6.410397 2 Br px 34 -4.982739 1 Cd dyy
36 -4.982513 1 Cd dzz 109 -4.037913 2 Br fxyy
111 -4.031594 2 Br fxzz 25 -3.892278 1 Cd dxx
63 -3.816940 2 Br px 106 -3.819445 2 Br fxxx
Vector 96 Occ=0.000000D+00 E= 2.359510D+00
MO Center= -1.2D+00, -1.4D-10, -8.9D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.084635 1 Cd fyyz 45 -1.130056 1 Cd fyzz
46 -0.693432 1 Cd fzzz 43 0.380594 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.359510D+00
MO Center= -1.2D+00, 7.3D-11, -3.3D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.082531 1 Cd fyzz 44 1.135756 1 Cd fyyz
43 -0.695540 1 Cd fyyy 46 -0.374897 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.360367D+00
MO Center= -1.2D+00, 1.6D-10, 4.8D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.727505 1 Cd fxyz 40 -1.374484 1 Cd fxyy
42 1.374048 1 Cd fxzz 100 -0.085941 2 Br fxyz
110 0.083586 2 Br fxyz 99 0.045262 2 Br fxyy
111 0.044481 2 Br fxzz 101 -0.041353 2 Br fxzz
109 -0.039756 2 Br fxyy
Vector 99 Occ=0.000000D+00 E= 2.360367D+00
MO Center= -1.2D+00, 4.0D-10, 1.7D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.748484 1 Cd fxyz 40 1.366798 1 Cd fxyy
42 -1.360643 1 Cd fxzz 5 0.105047 1 Cd s
60 0.095314 2 Br px 100 -0.086683 2 Br fxyz
110 0.084272 2 Br fxyz 111 -0.075170 2 Br fxzz
99 -0.070608 2 Br fxyy 57 0.054228 2 Br px
Vector 100 Occ=0.000000D+00 E= 2.373846D+00
MO Center= -1.2D+00, 9.5D-08, 3.6D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.274943 1 Cd fxxy 61 1.314424 2 Br py
39 0.854421 1 Cd fxxz 107 -0.842743 2 Br fxxy
58 0.768808 2 Br py 45 -0.571490 1 Cd fyzz
43 -0.563923 1 Cd fyyy 62 0.493670 2 Br pz
64 -0.481501 2 Br py 102 -0.411485 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.374715D+00
MO Center= -1.2D+00, -1.6D-08, 4.1D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.273463 1 Cd fxxz 62 1.466589 2 Br pz
108 -0.898917 2 Br fxxz 38 -0.853865 1 Cd fxxy
59 0.855742 2 Br pz 46 -0.567154 1 Cd fzzz
44 -0.560019 1 Cd fyyz 61 -0.550819 2 Br py
65 -0.531444 2 Br pz 103 -0.458027 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.465311D+00
MO Center= -8.6D-01, 8.8D-09, 9.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.338117 2 Br px 52 5.932936 2 Br s
57 4.198909 2 Br px 106 -3.057319 2 Br fxxx
63 -2.446472 2 Br px 99 -2.427909 2 Br fxyy
101 -2.438134 2 Br fxzz 51 -1.994859 2 Br s
87 -1.890595 2 Br dyy 89 -1.895427 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.525434D+00
MO Center= -1.3D+00, 2.1D-09, 2.2D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.199627 1 Cd s 4 17.052309 1 Cd s
3 -6.440472 1 Cd s 25 -6.136579 1 Cd dxx
52 6.104609 2 Br s 28 -5.879773 1 Cd dyy
30 -5.880134 1 Cd dzz 34 -5.752034 1 Cd dyy
36 -5.751821 1 Cd dzz 22 -5.416746 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 3.998919D+00
MO Center= 1.4D+00, 4.4D-09, 3.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.428635 2 Br px 51 7.231511 2 Br s
49 -6.399956 2 Br s 52 -5.658275 2 Br s
5 5.313033 1 Cd s 50 -4.937767 2 Br s
57 -3.960991 2 Br px 87 2.842958 2 Br dyy
89 2.843462 2 Br dzz 84 2.818807 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.087443D+00
MO Center= 1.7D+00, -4.4D-09, -1.7D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.587754 2 Br py 58 19.577627 2 Br py
62 13.742318 2 Br pz 97 -13.209476 2 Br fxxy
102 -13.181363 2 Br fyyy 104 -13.189200 2 Br fyzz
107 -9.063615 2 Br fxxy 112 -9.101237 2 Br fyyy
114 -9.096658 2 Br fyzz 64 -8.488487 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.125040D+00
MO Center= 1.7D+00, 5.2D-10, -1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.467630 2 Br pz 59 19.510080 2 Br pz
61 -13.697216 2 Br py 98 -13.169819 2 Br fxxz
103 -13.145869 2 Br fyyz 105 -13.153833 2 Br fzzz
108 -9.028445 2 Br fxxz 113 -9.063113 2 Br fyyz
115 -9.058330 2 Br fzzz 65 -8.449678 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.190364D+00
MO Center= 1.8D+00, 2.7D-10, 2.3D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.069979 2 Br px 57 22.040395 2 Br px
96 -14.609921 2 Br fxxx 99 -14.667858 2 Br fxyy
101 -14.680137 2 Br fxzz 106 -10.585525 2 Br fxxx
109 -10.473939 2 Br fxyy 111 -10.466345 2 Br fxzz
63 -9.742696 2 Br px 5 7.342333 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.170483D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193274 1 Cd fxxy 43 -2.188216 1 Cd fyyy
45 -2.188245 1 Cd fyzz 11 2.034290 1 Cd py
8 1.742501 1 Cd py 61 0.857889 2 Br py
39 -0.823745 1 Cd fxxz 44 -0.821807 1 Cd fyyz
46 -0.821862 1 Cd fzzz 14 -0.796214 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.171186D+00
MO Center= -1.2D+00, 2.4D-09, -6.3D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193276 1 Cd fxxz 44 -2.188214 1 Cd fyyz
46 -2.188243 1 Cd fzzz 12 2.034467 1 Cd pz
9 1.742415 1 Cd pz 62 0.864808 2 Br pz
38 0.823746 1 Cd fxxy 43 0.821840 1 Cd fyyy
45 0.821894 1 Cd fyzz 15 -0.796350 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.339676D+00
MO Center= -1.2D+00, 3.6D-10, 3.7D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.544540 1 Cd s 10 -2.520008 1 Cd px
34 -2.506440 1 Cd dyy 36 -2.506368 1 Cd dzz
52 2.450237 2 Br s 37 2.400869 1 Cd fxxx
40 2.374840 1 Cd fxyy 42 2.374899 1 Cd fxzz
31 -2.017287 1 Cd dxx 7 -1.790118 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.005771D+00
MO Center= 1.6D+00, -2.5D-10, -2.5D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.030812 2 Br s 52 41.877488 2 Br s
49 35.718568 2 Br s 51 -20.770468 2 Br s
84 -18.500050 2 Br dxx 87 -18.485999 2 Br dyy
89 -18.483456 2 Br dzz 78 -13.231213 2 Br dxx
81 -13.241782 2 Br dyy 83 -13.244185 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.051136D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.656814 1 Cd s 19 -15.348632 1 Cd dxx
22 -15.381773 1 Cd dyy 24 -15.381773 1 Cd dzz
5 15.206198 1 Cd s 2 -13.793657 1 Cd s
25 -5.549150 1 Cd dxx 28 -5.445248 1 Cd dyy
30 -5.445256 1 Cd dzz 3 4.182078 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.970009D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.463590 1 Cd s 2 -13.882715 1 Cd s
5 10.614790 1 Cd s 19 -10.573831 1 Cd dxx
22 -10.587652 1 Cd dyy 24 -10.587651 1 Cd dzz
3 6.533929 1 Cd s 1 4.384963 1 Cd s
25 -3.431933 1 Cd dxx 28 -3.383480 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738768D+01
MO Center= 1.7D+00, 8.5D-14, 8.4D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.547568 2 Br s 72 -15.972643 2 Br dxx
75 -15.972422 2 Br dyy 77 -15.972425 2 Br dzz
48 15.302636 2 Br s 51 13.111285 2 Br s
50 5.217305 2 Br s 78 -4.088853 2 Br dxx
81 -4.090118 2 Br dyy 83 -4.090120 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190881D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.124013 1 Cd s 2 -6.035691 1 Cd s
19 -3.889572 1 Cd dxx 22 -3.894152 1 Cd dyy
24 -3.894152 1 Cd dzz 5 3.532508 1 Cd s
1 3.375950 1 Cd s 3 2.745226 1 Cd s
25 -1.184272 1 Cd dxx 28 -1.168046 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813131D+02
MO Center= 1.7D+00, -3.6D-16, -1.5D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000675 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209793D+01
MO Center= 1.7D+00, -4.0D-13, -1.6D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968759 2 Br s 49 -0.061509 2 Br s
52 -0.040553 2 Br s 50 -0.032494 2 Br s
72 0.030907 2 Br dxx 75 0.030962 2 Br dyy
77 0.030893 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601310D+01
MO Center= 1.7D+00, 4.5D-15, 1.6D-15, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936290 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.600979D+01
MO Center= 1.7D+00, 3.6D-13, 1.4D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000206 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600837D+01
MO Center= 1.7D+00, -1.0D-14, -7.0D-15, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936287 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.681202D+00
MO Center= 1.7D+00, -5.5D-12, -2.0D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938716 2 Br s 51 0.061878 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.558883D+00
MO Center= 1.7D+00, -1.9D-12, -6.9D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940699 2 Br py 59 0.353306 2 Br pz
61 0.057678 2 Br py 64 0.036005 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.547383D+00
MO Center= 1.7D+00, 3.3D-12, 3.0D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007240 2 Br px 60 0.065454 2 Br px
63 0.036575 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.542469D+00
MO Center= 1.7D+00, -1.2D-12, -2.1D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939548 2 Br pz 58 -0.352874 2 Br py
62 0.054903 2 Br pz 65 0.035788 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.227385D+00
MO Center= -1.2D+00, 8.2D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932419 1 Cd s 2 -0.736013 1 Cd s
4 0.422044 1 Cd s 1 0.205412 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.776742D+00
MO Center= -1.2D+00, -1.3D-08, -4.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823919 1 Cd py 9 0.309444 1 Cd pz
11 0.147526 1 Cd py 12 0.055407 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.776358D+00
MO Center= -1.2D+00, 2.4D-09, -6.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823969 1 Cd pz 8 -0.309463 1 Cd py
12 0.147494 1 Cd pz 11 -0.055395 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.775883D+00
MO Center= -1.2D+00, 4.4D-10, 5.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.880435 1 Cd px 10 0.156808 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.759296D+00
MO Center= 1.7D+00, 1.6D-12, 9.1D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.857416 2 Br dyz 75 0.794484 2 Br dyy
72 -0.608264 2 Br dxx 77 -0.185963 2 Br dzz
82 0.072992 2 Br dyz 81 0.065539 2 Br dyy
78 -0.054264 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.757754D+00
MO Center= 1.7D+00, 2.3D-12, 1.4D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.568169 2 Br dxy 74 0.588970 2 Br dxz
79 0.134132 2 Br dxy 80 0.050377 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.754317D+00
MO Center= 1.7D+00, 8.0D-13, 1.5D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.260995 2 Br dyz 75 -0.551380 2 Br dyy
77 0.551380 2 Br dzz 82 0.107753 2 Br dyz
81 -0.047116 2 Br dyy 83 0.047116 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.746372D+00
MO Center= 1.7D+00, 1.3D-12, 1.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.568017 2 Br dxz 73 -0.588913 2 Br dxy
80 0.134175 2 Br dxz 79 -0.050393 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.746055D+00
MO Center= 1.7D+00, 1.2D-12, 6.0D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.772428 2 Br dzz 72 0.751717 2 Br dxx
76 0.693669 2 Br dyz 83 -0.066975 2 Br dzz
78 0.063519 2 Br dxx 82 0.059199 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.166930D-01
MO Center= 1.6D+00, 2.8D-11, 4.5D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.643496 2 Br s 52 0.402566 2 Br s
51 0.285673 2 Br s 5 0.070626 1 Cd s
87 -0.047822 2 Br dyy 53 0.041947 2 Br s
89 -0.040236 2 Br dzz 49 -0.039877 2 Br s
95 -0.031412 2 Br dzz 93 -0.030245 2 Br dyy
Vector 20 Occ=1.000000D+00 E=-6.914627D-01
MO Center= -1.2D+00, 4.4D-10, 1.6D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.636957 1 Cd dxx 22 -0.371291 1 Cd dyy
25 0.359607 1 Cd dxx 24 -0.269850 1 Cd dzz
28 -0.214302 1 Cd dyy 30 -0.156470 1 Cd dzz
31 0.147364 1 Cd dxx 34 -0.092690 1 Cd dyy
23 -0.088712 1 Cd dyz 36 -0.068747 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.902671D-01
MO Center= -1.2D+00, -7.6D-09, -6.5D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.053309 1 Cd dxy 26 0.599613 1 Cd dxy
21 0.395599 1 Cd dxz 32 0.249497 1 Cd dxy
27 0.225201 1 Cd dxz 33 0.093706 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.899595D-01
MO Center= -1.2D+00, -9.9D-09, -3.9D-10, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.849107 1 Cd dyz 29 0.483996 1 Cd dyz
22 -0.371064 1 Cd dyy 24 0.371041 1 Cd dzz
28 -0.211508 1 Cd dyy 30 0.211496 1 Cd dzz
35 0.199873 1 Cd dyz 34 -0.087345 1 Cd dyy
36 0.087341 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.899380D-01
MO Center= -1.2D+00, 6.7D-09, -2.7D-10, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.736783 1 Cd dyz 24 -0.460057 1 Cd dzz
29 0.419968 1 Cd dyz 22 0.382968 1 Cd dyy
30 -0.262477 1 Cd dzz 28 0.218049 1 Cd dyy
35 0.173429 1 Cd dyz 36 -0.108823 1 Cd dzz
34 0.089615 1 Cd dyy 19 0.076689 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.897935D-01
MO Center= -1.2D+00, 8.1D-09, 4.7D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.053556 1 Cd dxz 27 0.599714 1 Cd dxz
20 -0.395692 1 Cd dxy 33 0.248766 1 Cd dxz
26 -0.225239 1 Cd dxy 32 -0.093431 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.183202D-01
MO Center= 1.1D+00, -3.9D-09, -4.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436028 1 Cd s 60 -0.333892 2 Br px
63 -0.322905 2 Br px 3 -0.199008 1 Cd s
66 -0.166378 2 Br px 4 -0.156763 1 Cd s
2 0.122616 1 Cd s 57 0.109237 2 Br px
19 -0.090545 1 Cd dxx 13 0.086855 1 Cd px
Vector 26 Occ=1.000000D+00 E=-4.860690D-01
MO Center= 1.6D+00, -3.6D-11, 8.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.388512 2 Br pz 65 0.348117 2 Br pz
68 0.217620 2 Br pz 61 -0.145917 2 Br py
64 -0.130745 2 Br py 59 -0.106019 2 Br pz
108 0.088120 2 Br fxxz 67 -0.081733 2 Br py
21 -0.065495 1 Cd dxz 115 0.061120 2 Br fzzz
Vector 27 Occ=0.000000D+00 E=-4.772064D-01
MO Center= 1.6D+00, 1.0D-10, 3.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.401165 2 Br py 64 0.350837 2 Br py
67 0.221904 2 Br py 62 0.150669 2 Br pz
65 0.131767 2 Br pz 58 -0.101609 2 Br py
107 0.089462 2 Br fxxy 68 0.083342 2 Br pz
20 -0.064905 1 Cd dxy 114 0.060164 2 Br fyzz
Vector 28 Occ=0.000000D+00 E=-4.002948D-01
MO Center= -8.9D-01, 1.2D-08, 1.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.038357 1 Cd s 3 -0.440055 1 Cd s
4 -0.332526 1 Cd s 6 0.298872 1 Cd s
2 0.261110 1 Cd s 63 0.194711 2 Br px
60 0.179450 2 Br px 66 0.113413 2 Br px
52 -0.096771 2 Br s 13 -0.072533 1 Cd px
Vector 29 Occ=0.000000D+00 E=-2.257952D-01
MO Center= -1.1D+00, -1.7D-08, -6.2D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.528486 1 Cd py 17 0.487068 1 Cd py
8 -0.247743 1 Cd py 15 0.198488 1 Cd pz
18 0.182932 1 Cd pz 91 -0.128120 2 Br dxy
9 -0.093047 1 Cd pz 64 -0.070726 2 Br py
61 -0.066602 2 Br py 85 -0.059050 2 Br dxy
Vector 30 Occ=0.000000D+00 E=-2.246557D-01
MO Center= -1.1D+00, 2.8D-09, -7.9D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.525535 1 Cd pz 18 0.487125 1 Cd pz
9 -0.247472 1 Cd pz 14 -0.197380 1 Cd py
17 -0.182954 1 Cd py 92 -0.130243 2 Br dxz
8 0.092945 1 Cd py 65 -0.069916 2 Br pz
86 -0.062423 2 Br dxz 62 -0.061110 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.933641D-01
MO Center= -9.2D-01, 2.1D-09, 2.3D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.628378 1 Cd px 13 0.566260 1 Cd px
53 0.292328 2 Br s 7 -0.257094 1 Cd px
50 -0.190434 2 Br s 52 -0.180118 2 Br s
51 -0.152394 2 Br s 66 0.147637 2 Br px
63 0.127234 2 Br px 6 0.121968 1 Cd s
Vector 32 Occ=0.000000D+00 E=-1.224250D-01
MO Center= 1.1D+00, -1.7D-09, 1.4D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.812553 2 Br s 5 -1.464506 1 Cd s
90 -0.649439 2 Br dxx 51 -0.500091 2 Br s
93 -0.459945 2 Br dyy 84 -0.457207 2 Br dxx
16 -0.418935 1 Cd px 95 -0.418059 2 Br dzz
52 0.412565 2 Br s 87 -0.309956 2 Br dyy
Vector 33 Occ=0.000000D+00 E=-7.980924D-02
MO Center= 2.6D+00, -7.7D-10, 3.8D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.345414 2 Br px 5 1.047881 1 Cd s
66 -0.519300 2 Br px 60 -0.443966 2 Br px
53 -0.420338 2 Br s 90 0.355517 2 Br dxx
111 0.188451 2 Br fxzz 109 0.186962 2 Br fxyy
34 -0.172535 1 Cd dyy 36 -0.171777 1 Cd dzz
Vector 34 Occ=0.000000D+00 E=-7.908717D-02
MO Center= 2.0D+00, 8.9D-10, -3.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.202319 2 Br pz 70 -0.451565 2 Br py
62 -0.437589 2 Br pz 68 -0.366602 2 Br pz
18 -0.237582 1 Cd pz 61 0.164350 2 Br py
15 -0.162250 1 Cd pz 59 -0.146456 2 Br pz
67 0.137688 2 Br py 113 0.133893 2 Br fyyz
Vector 35 Occ=0.000000D+00 E=-7.515683D-02
MO Center= 2.0D+00, 1.7D-09, 5.1D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.210686 2 Br py 61 -0.500264 2 Br py
71 0.454707 2 Br pz 67 -0.402438 2 Br py
17 -0.228256 1 Cd py 62 -0.187887 2 Br pz
58 -0.180637 2 Br py 14 -0.168688 1 Cd py
114 0.164396 2 Br fyzz 112 0.161970 2 Br fyyy
Vector 36 Occ=0.000000D+00 E=-3.502575D-02
MO Center= 1.6D+00, -1.0D-09, -4.6D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.146607 2 Br dyz 93 -0.501361 2 Br dyy
95 0.501363 2 Br dzz 82 0.174909 2 Br dyz
76 -0.150060 2 Br dyz 88 0.117666 2 Br dyz
35 0.110675 1 Cd dyz 110 -0.100673 2 Br fxyz
81 -0.076480 2 Br dyy 83 0.076480 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-3.089044D-02
MO Center= 1.5D+00, -1.7D-09, -9.8D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.998473 2 Br dyz 95 -0.644923 2 Br dzz
5 -0.613851 1 Cd s 93 0.496823 2 Br dyy
6 0.297935 1 Cd s 34 0.153213 1 Cd dyy
82 0.151293 2 Br dyz 52 0.141403 2 Br s
76 -0.129408 2 Br dyz 89 -0.110734 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-2.708317D-02
MO Center= 7.2D-01, -4.5D-09, 1.7D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.420587 2 Br dxz 18 0.563787 1 Cd pz
91 -0.533544 2 Br dxy 68 -0.357776 2 Br pz
17 -0.211747 1 Cd py 71 -0.211210 2 Br pz
113 0.211193 2 Br fyyz 115 0.210882 2 Br fzzz
80 0.207225 2 Br dxz 33 -0.205138 1 Cd dxz
Vector 39 Occ=0.000000D+00 E=-2.495209D-02
MO Center= 6.9D-01, 4.6D-08, 1.8D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.427031 2 Br dxy 17 0.577344 1 Cd py
92 0.535964 2 Br dxz 67 -0.368463 2 Br py
18 0.216839 1 Cd pz 112 0.217405 2 Br fyyy
114 0.216057 2 Br fyzz 32 -0.214934 1 Cd dxy
70 -0.211550 2 Br py 61 -0.208914 2 Br py
Vector 40 Occ=0.000000D+00 E=-1.135282D-02
MO Center= -8.9D-01, -2.7D-08, -2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.172457 1 Cd s 6 -2.881571 1 Cd s
53 1.150986 2 Br s 36 -0.849666 1 Cd dzz
31 -0.839928 1 Cd dxx 34 -0.835772 1 Cd dyy
52 -0.781269 2 Br s 69 -0.613946 2 Br px
25 -0.569494 1 Cd dxx 28 -0.570694 1 Cd dyy
Vector 41 Occ=0.000000D+00 E= 1.948070D-02
MO Center= -3.5D-01, 4.4D-09, 4.5D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.691160 1 Cd s 16 2.743593 1 Cd px
53 -2.294987 2 Br s 52 1.827622 2 Br s
69 1.778488 2 Br px 66 1.356734 2 Br px
90 -1.253467 2 Br dxx 109 -0.511952 2 Br fxyy
111 -0.513525 2 Br fxzz 13 -0.471262 1 Cd px
Vector 42 Occ=0.000000D+00 E= 5.042398D-02
MO Center= -9.9D-01, -6.4D-09, -2.3D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325568 1 Cd py 17 -1.269330 1 Cd py
67 0.762452 2 Br py 61 0.619123 2 Br py
15 0.497864 1 Cd pz 18 -0.476742 1 Cd pz
112 -0.441920 2 Br fyyy 114 -0.441776 2 Br fyzz
58 0.390847 2 Br py 107 -0.316793 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 5.057494D-02
MO Center= -1.0D+00, 6.5D-10, -1.6D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.322881 1 Cd pz 18 -1.268841 1 Cd pz
68 0.803951 2 Br pz 62 0.660070 2 Br pz
14 -0.496855 1 Cd py 17 0.476558 1 Cd py
113 -0.465578 2 Br fyyz 115 -0.465972 2 Br fzzz
59 0.413895 2 Br pz 108 -0.338936 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 8.761076D-02
MO Center= 1.2D+00, -5.2D-09, -5.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.487590 2 Br s 6 -3.521581 1 Cd s
93 -2.456176 2 Br dyy 95 -2.426689 2 Br dzz
69 -2.266589 2 Br px 52 2.164102 2 Br s
90 -1.422715 2 Br dxx 89 -1.231835 2 Br dzz
87 -1.215589 2 Br dyy 51 -1.201310 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.137197D-01
MO Center= 2.3D+00, 8.7D-10, 6.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.291799 2 Br s 52 2.894780 2 Br s
66 -2.571607 2 Br px 90 -1.933419 2 Br dxx
60 -1.915869 2 Br px 93 -1.475731 2 Br dyy
95 -1.474281 2 Br dzz 106 1.331779 2 Br fxxx
109 1.318963 2 Br fxyy 111 1.321660 2 Br fxzz
Vector 46 Occ=0.000000D+00 E= 1.343732D-01
MO Center= 1.7D+00, 2.0D-09, -5.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.491353 2 Br pz 62 2.503301 2 Br pz
108 -1.799161 2 Br fxxz 113 -1.774505 2 Br fyyz
115 -1.774447 2 Br fzzz 59 1.553797 2 Br pz
71 -1.499204 2 Br pz 67 -1.311264 2 Br py
65 -1.252256 2 Br pz 98 -0.996223 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 1.368075D-01
MO Center= 1.7D+00, -3.3D-09, -1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.488953 2 Br py 61 2.480933 2 Br py
107 -1.787190 2 Br fxxy 112 -1.772691 2 Br fyyy
114 -1.766587 2 Br fyzz 58 1.543600 2 Br py
70 -1.493055 2 Br py 68 1.310364 2 Br pz
64 -1.250423 2 Br py 97 -0.991365 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 1.916213D-01
MO Center= 5.5D-01, -2.2D-08, -2.1D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.910497 2 Br px 60 2.164251 2 Br px
106 -1.851301 2 Br fxxx 109 -1.689233 2 Br fxyy
111 -1.676147 2 Br fxzz 13 1.615604 1 Cd px
90 -1.560012 2 Br dxx 5 -1.390064 1 Cd s
57 1.301394 2 Br px 63 -1.089018 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.362614D-01
MO Center= -1.0D+00, 6.3D-11, -2.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.458668 1 Cd dyz 34 -0.638437 1 Cd dyy
36 0.638436 1 Cd dzz 29 -0.497724 1 Cd dyz
110 -0.404578 2 Br fxyz 23 -0.380228 1 Cd dyz
88 -0.291069 2 Br dyz 28 0.217846 1 Cd dyy
30 -0.217846 1 Cd dzz 109 0.177069 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.366194D-01
MO Center= -1.0D+00, -1.7D-10, 1.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.278841 1 Cd dyz 34 0.730758 1 Cd dyy
36 -0.730165 1 Cd dzz 29 -0.436185 1 Cd dyz
110 -0.352130 2 Br fxyz 23 -0.333195 1 Cd dyz
28 -0.250479 1 Cd dyy 30 0.247810 1 Cd dzz
88 -0.244698 2 Br dyz 111 0.216593 2 Br fxzz
Vector 51 Occ=0.000000D+00 E= 3.122940D-01
MO Center= -4.5D-01, 1.5D-10, -3.4D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.786003 1 Cd dxz 108 0.993320 2 Br fxxz
68 -0.821418 2 Br pz 32 -0.670783 1 Cd dxy
27 -0.550887 1 Cd dxz 21 -0.448545 1 Cd dxz
92 0.447530 2 Br dxz 62 -0.444011 2 Br pz
107 -0.373069 2 Br fxxy 86 0.340093 2 Br dxz
Vector 52 Occ=0.000000D+00 E= 3.128618D-01
MO Center= -4.5D-01, 1.9D-10, 5.3D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.796091 1 Cd dxy 107 0.992768 2 Br fxxy
67 -0.839082 2 Br py 33 0.674572 1 Cd dxz
26 -0.552886 1 Cd dxy 91 0.487603 2 Br dxy
20 -0.448714 1 Cd dxy 61 -0.448224 2 Br py
108 0.372862 2 Br fxxz 17 0.315525 1 Cd py
Vector 53 Occ=0.000000D+00 E= 3.700975D-01
MO Center= 1.6D+00, -2.2D-10, -7.3D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.640186 2 Br dyz 94 -1.425205 2 Br dyz
87 -0.717185 2 Br dyy 89 0.717175 2 Br dzz
93 0.623182 2 Br dyy 95 -0.623175 2 Br dzz
35 0.328978 1 Cd dyz 76 -0.260120 2 Br dyz
110 -0.218598 2 Br fxyz 34 -0.143848 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.715979D-01
MO Center= 1.0D+00, -2.5D-09, -2.5D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.216673 1 Cd s 53 -3.212370 2 Br s
52 2.057476 2 Br s 90 -1.950591 2 Br dxx
66 1.864348 2 Br px 16 1.811382 1 Cd px
69 1.318341 2 Br px 89 -1.098507 2 Br dzz
95 1.006504 2 Br dzz 31 0.991992 1 Cd dxx
Vector 55 Occ=0.000000D+00 E= 3.760832D-01
MO Center= 1.6D+00, 1.3D-09, -2.7D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.108784 2 Br dxz 86 2.068991 2 Br dxz
91 0.792012 2 Br dxy 85 -0.777067 2 Br dxy
108 -0.683526 2 Br fxxz 18 -0.371862 1 Cd pz
33 -0.360077 1 Cd dxz 62 0.311865 2 Br pz
74 -0.301815 2 Br dxz 107 0.256716 2 Br fxxy
Vector 56 Occ=0.000000D+00 E= 3.771830D-01
MO Center= 1.3D+00, -1.7D-09, 3.2D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.910962 1 Cd s 52 1.686782 2 Br s
53 -1.690224 2 Br s 90 -1.272734 2 Br dxx
88 -1.229537 2 Br dyz 87 -1.209760 2 Br dyy
66 1.183340 2 Br px 16 1.090572 1 Cd px
94 1.063770 2 Br dyz 93 0.839957 2 Br dyy
Vector 57 Occ=0.000000D+00 E= 3.804289D-01
MO Center= 1.6D+00, 1.1D-09, 4.0D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.093891 2 Br dxy 85 2.072899 2 Br dxy
92 -0.786419 2 Br dxz 86 0.778535 2 Br dxz
107 -0.685307 2 Br fxxy 17 -0.365212 1 Cd py
32 -0.338356 1 Cd dxy 61 0.330817 2 Br py
73 -0.304154 2 Br dxy 108 -0.257387 2 Br fxxz
Vector 58 Occ=0.000000D+00 E= 4.896260D-01
MO Center= 4.2D-01, 7.2D-09, 7.1D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.577060 2 Br s 5 -4.057804 1 Cd s
84 -2.268703 2 Br dxx 31 1.892238 1 Cd dxx
60 1.823186 2 Br px 66 1.670546 2 Br px
93 -1.636941 2 Br dyy 95 -1.590475 2 Br dzz
51 -1.547331 2 Br s 53 1.498572 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.401841D-01
MO Center= 1.6D+00, 4.3D-10, 2.0D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.129521 2 Br fxyz 109 -1.368430 2 Br fxyy
111 1.368431 2 Br fxzz 35 0.332352 1 Cd dyz
100 -0.332952 2 Br fxyz 34 -0.145326 1 Cd dyy
36 0.145326 1 Cd dzz 99 0.145588 2 Br fxyy
101 -0.145589 2 Br fxzz 23 -0.086308 1 Cd dyz
Vector 60 Occ=0.000000D+00 E= 5.424137D-01
MO Center= 1.7D+00, -6.4D-10, 1.8D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.269472 2 Br fyzz 113 1.198758 2 Br fyyz
112 -0.747945 2 Br fyyy 115 -0.422369 2 Br fzzz
104 -0.247029 2 Br fyzz 103 -0.136927 2 Br fyyz
102 0.084090 2 Br fyyy 105 0.040969 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.428682D-01
MO Center= 1.6D+00, 1.7D-09, 3.3D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.739352 2 Br fxyz 111 -1.647843 2 Br fxzz
109 1.484527 2 Br fxyy 100 -0.294982 2 Br fxyz
35 0.288859 1 Cd dyz 99 -0.195540 2 Br fxyy
52 0.190730 2 Br s 34 0.189222 1 Cd dyy
36 -0.141080 1 Cd dzz 101 0.141764 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.433131D-01
MO Center= 1.7D+00, -1.7D-09, -7.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.238067 2 Br fyyz 114 -1.279160 2 Br fyzz
115 -0.778009 2 Br fzzz 112 0.341246 2 Br fyyy
103 -0.256846 2 Br fyyz 104 0.110500 2 Br fyzz
105 0.074154 2 Br fzzz 61 0.073052 2 Br py
102 -0.067332 2 Br fyyy 67 0.065248 2 Br py
Vector 63 Occ=0.000000D+00 E= 6.428238D-01
MO Center= 1.1D+00, -2.7D-09, 7.6D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.235304 2 Br fxxz 62 -1.811654 2 Br pz
33 -1.287002 1 Cd dxz 107 -1.215120 2 Br fxxy
92 -1.018844 2 Br dxz 59 -0.944117 2 Br pz
61 0.680429 2 Br py 103 0.544110 2 Br fyyz
105 0.541171 2 Br fzzz 86 0.490693 2 Br dxz
Vector 64 Occ=0.000000D+00 E= 6.463158D-01
MO Center= 1.1D+00, 1.9D-08, 7.4D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.306448 2 Br fxxy 61 -1.947645 2 Br py
32 -1.272984 1 Cd dxy 108 1.241834 2 Br fxxz
58 -1.013576 2 Br py 91 -1.014996 2 Br dxy
62 -0.731490 2 Br pz 102 0.587107 2 Br fyyy
104 0.578403 2 Br fyzz 67 -0.520751 2 Br py
Vector 65 Occ=0.000000D+00 E= 6.859158D-01
MO Center= 1.8D+00, -3.5D-08, -3.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.965414 2 Br s 5 -7.578262 1 Cd s
51 -6.217203 2 Br s 53 5.679989 2 Br s
87 -4.817737 2 Br dyy 89 -4.836402 2 Br dzz
84 -4.689196 2 Br dxx 90 -4.576090 2 Br dxx
93 -4.261245 2 Br dyy 95 -4.247864 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 7.255840D-01
MO Center= 1.7D+00, -3.9D-09, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.365403 2 Br pz 113 -5.031284 2 Br fyyz
115 -5.021353 2 Br fzzz 59 4.912092 2 Br pz
68 4.385405 2 Br pz 108 -4.395348 2 Br fxxz
61 -3.517125 2 Br py 98 -2.695385 2 Br fxxz
103 -2.682483 2 Br fyyz 105 -2.684400 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 7.299205D-01
MO Center= 1.7D+00, 1.5D-08, 5.7D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.385532 2 Br py 112 -5.038573 2 Br fyyy
114 -5.013116 2 Br fyzz 58 4.924146 2 Br py
67 4.382019 2 Br py 107 -4.358470 2 Br fxxy
62 3.524678 2 Br pz 97 -2.709332 2 Br fxxy
102 -2.693651 2 Br fyyy 104 -2.695708 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 7.345989D-01
MO Center= 1.4D+00, 1.8D-08, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.018018 2 Br px 109 -5.634270 2 Br fxyy
111 -5.602187 2 Br fxzz 57 5.264011 2 Br px
106 -5.258184 2 Br fxxx 66 4.828169 2 Br px
99 -2.904655 2 Br fxyy 101 -2.909689 2 Br fxzz
96 -2.825091 2 Br fxxx 63 -2.712621 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.721246D-01
MO Center= -5.6D-02, 1.1D-08, 1.2D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.146851 2 Br s 4 3.280379 1 Cd s
6 -3.081194 1 Cd s 52 2.870960 2 Br s
66 -1.671394 2 Br px 93 -1.643791 2 Br dyy
95 -1.637379 2 Br dzz 109 1.592779 2 Br fxyy
111 1.563799 2 Br fxzz 51 -1.115578 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.965681D-01
MO Center= -1.4D-02, 7.9D-09, 8.0D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.496821 1 Cd s 4 -4.109317 1 Cd s
31 -4.080647 1 Cd dxx 66 -2.853234 2 Br px
90 2.117186 2 Br dxx 34 -2.093581 1 Cd dyy
36 -2.095845 1 Cd dzz 13 -1.922669 1 Cd px
109 1.879002 2 Br fxyy 111 1.856498 2 Br fxzz
Vector 71 Occ=0.000000D+00 E= 1.340232D+00
MO Center= 3.4D-01, 2.1D-08, 2.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.625763 1 Cd s 52 -45.900310 2 Br s
34 -16.600610 1 Cd dyy 36 -16.600511 1 Cd dzz
31 -16.487929 1 Cd dxx 51 13.574496 2 Br s
84 13.616198 2 Br dxx 87 13.169460 2 Br dyy
89 13.168275 2 Br dzz 28 -8.201647 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.560388D+00
MO Center= -4.5D-01, 8.3D-08, 8.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.381225 1 Cd s 52 44.339545 2 Br s
31 -17.068472 1 Cd dxx 34 -16.284470 1 Cd dyy
36 -16.284419 1 Cd dzz 51 -13.501418 2 Br s
87 -12.853865 2 Br dyy 89 -12.856850 2 Br dzz
84 -12.726017 2 Br dxx 53 8.350391 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.568910D+00
MO Center= -1.0D+00, -9.4D-08, -3.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.278582 1 Cd py 14 -1.471011 1 Cd py
8 -1.115510 1 Cd py 12 0.855768 1 Cd pz
61 -0.827717 2 Br py 97 0.725351 2 Br fxxy
15 -0.552468 1 Cd pz 79 -0.541455 2 Br dxy
17 0.530330 1 Cd py 85 0.507390 2 Br dxy
Vector 74 Occ=0.000000D+00 E= 1.569377D+00
MO Center= -1.0D+00, 1.6D-08, -4.0D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.272324 1 Cd pz 15 -1.465896 1 Cd pz
9 -1.112799 1 Cd pz 11 -0.853418 1 Cd py
62 -0.851396 2 Br pz 98 0.752926 2 Br fxxz
80 -0.555342 2 Br dxz 14 0.550547 1 Cd py
18 0.528248 1 Cd pz 86 0.520203 2 Br dxz
Vector 75 Occ=0.000000D+00 E= 1.664551D+00
MO Center= 1.6D+00, 1.1D-10, 1.5D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.052418 2 Br dyz 88 -2.030788 2 Br dyz
81 -0.897448 2 Br dyy 83 0.897448 2 Br dzz
87 0.887992 2 Br dyy 89 -0.887989 2 Br dzz
94 0.829690 2 Br dyz 76 -0.597023 2 Br dyz
93 -0.362792 2 Br dyy 95 0.362795 2 Br dzz
Vector 76 Occ=0.000000D+00 E= 1.668028D+00
MO Center= 1.6D+00, 1.8D-10, 1.8D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.794395 2 Br dyz 88 -1.775200 2 Br dyz
89 1.153955 2 Br dzz 83 -1.040320 2 Br dzz
81 1.011524 2 Br dyy 87 -0.875941 2 Br dyy
94 0.725253 2 Br dyz 76 -0.521878 2 Br dyz
5 -0.495133 1 Cd s 93 0.452565 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.678140D+00
MO Center= 1.4D+00, 9.1D-11, -3.4D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.482572 2 Br dxz 80 2.449069 2 Br dxz
92 1.067467 2 Br dxz 85 0.932427 2 Br dxy
79 -0.919844 2 Br dxy 74 -0.706802 2 Br dxz
12 0.637387 1 Cd pz 62 -0.549909 2 Br pz
108 0.549621 2 Br fxxz 98 -0.484717 2 Br fxxz
Vector 78 Occ=0.000000D+00 E= 1.679141D+00
MO Center= 1.4D+00, -5.4D-10, -1.3D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.491990 2 Br dxy 79 2.456487 2 Br dxy
91 1.073731 2 Br dxy 86 -0.935965 2 Br dxz
80 0.922630 2 Br dxz 73 -0.708780 2 Br dxy
11 0.619409 1 Cd py 61 -0.570545 2 Br py
107 0.539141 2 Br fxxy 97 -0.458951 2 Br fxxy
Vector 79 Occ=0.000000D+00 E= 1.715898D+00
MO Center= 1.7D+00, 4.5D-10, 1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.214719 2 Br fxyz 110 -2.842874 2 Br fxyz
99 -1.843061 2 Br fxyy 101 1.842798 2 Br fxzz
109 1.242944 2 Br fxyy 111 -1.243208 2 Br fxzz
82 0.167537 2 Br dyz 88 -0.165707 2 Br dyz
29 -0.134223 1 Cd dyz 23 0.123690 1 Cd dyz
Vector 80 Occ=0.000000D+00 E= 1.716739D+00
MO Center= 1.2D+00, -6.1D-09, -6.8D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.036623 1 Cd s 52 15.154965 2 Br s
31 -6.276497 1 Cd dxx 34 -5.836779 1 Cd dyy
36 -5.833646 1 Cd dzz 60 -5.434668 2 Br px
87 -5.144937 2 Br dyy 89 -5.060910 2 Br dzz
51 -4.512270 2 Br s 57 -3.105360 2 Br px
Vector 81 Occ=0.000000D+00 E= 1.719604D+00
MO Center= 1.7D+00, 5.1D-10, 3.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.663989 2 Br fxyz 110 -2.468450 2 Br fxyz
5 -2.328380 1 Cd s 101 -2.301726 2 Br fxzz
99 1.888061 2 Br fxyy 109 -1.487652 2 Br fxyy
52 -1.431945 2 Br s 111 1.335032 2 Br fxzz
31 0.642324 1 Cd dxx 36 0.627402 1 Cd dzz
Vector 82 Occ=0.000000D+00 E= 1.723066D+00
MO Center= 1.7D+00, -4.5D-10, -3.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.040830 2 Br fyzz 114 -2.057100 2 Br fyzz
103 1.623220 2 Br fyyz 113 -1.056688 2 Br fyyz
102 -1.009101 2 Br fyyy 112 0.665440 2 Br fyyy
105 -0.553030 2 Br fzzz 115 0.406281 2 Br fzzz
98 0.091354 2 Br fxxz 62 -0.054130 2 Br pz
Vector 83 Occ=0.000000D+00 E= 1.723805D+00
MO Center= 1.7D+00, -7.7D-10, -4.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.012272 2 Br fyyz 113 -1.997518 2 Br fyyz
104 -1.669128 2 Br fyzz 114 1.195460 2 Br fyzz
105 -1.025105 2 Br fzzz 115 0.716716 2 Br fzzz
102 0.500379 2 Br fyyy 97 0.285629 2 Br fxxy
112 -0.263049 2 Br fyyy 107 -0.154868 2 Br fxxy
Vector 84 Occ=0.000000D+00 E= 1.771833D+00
MO Center= 1.7D+00, -2.3D-09, 6.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.983865 2 Br fxxz 108 -2.815794 2 Br fxxz
103 -1.196967 2 Br fyyz 62 1.185949 2 Br pz
105 -1.144670 2 Br fzzz 97 -1.120657 2 Br fxxy
107 1.057537 2 Br fxxy 86 -0.706511 2 Br dxz
59 0.683317 2 Br pz 80 0.598366 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 1.776557D+00
MO Center= 1.7D+00, 1.2D-08, 4.7D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.941068 2 Br fxxy 107 -2.859673 2 Br fxxy
61 1.338285 2 Br py 102 -1.238068 2 Br fyyy
98 1.104586 2 Br fxxz 108 -1.074014 2 Br fxxz
104 -1.063006 2 Br fyzz 58 0.774422 2 Br py
103 -0.692945 2 Br fyyz 85 -0.682449 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 1.876017D+00
MO Center= 1.5D+00, -2.1D-10, -2.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.396507 2 Br s 5 -4.806077 1 Cd s
99 -2.920961 2 Br fxyy 101 -2.832532 2 Br fxzz
60 2.462430 2 Br px 84 -1.983288 2 Br dxx
109 1.956076 2 Br fxyy 111 1.898605 2 Br fxzz
106 -1.873228 2 Br fxxx 51 -1.836835 2 Br s
Vector 87 Occ=0.000000D+00 E= 1.913814D+00
MO Center= 9.7D-02, -7.1D-08, -7.1D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.053389 1 Cd s 34 -14.522909 1 Cd dyy
36 -14.522924 1 Cd dzz 31 -13.748148 1 Cd dxx
60 -11.996003 2 Br px 52 11.886257 2 Br s
25 -7.371704 1 Cd dxx 28 -7.351424 1 Cd dyy
30 -7.352228 1 Cd dzz 57 -6.880910 2 Br px
Vector 88 Occ=0.000000D+00 E= 2.028764D+00
MO Center= 1.4D+00, 1.9D-09, -3.7D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.547469 2 Br pz 59 13.501983 2 Br pz
61 -8.849641 2 Br py 65 -7.915918 2 Br pz
113 -7.590277 2 Br fyyz 115 -7.584292 2 Br fzzz
108 -7.492305 2 Br fxxz 98 -6.747613 2 Br fxxz
103 -6.556099 2 Br fyyz 105 -6.567812 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.031227D+00
MO Center= 1.4D+00, -9.3D-09, -3.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.433164 2 Br py 58 13.437843 2 Br py
62 8.806698 2 Br pz 64 -7.881944 2 Br py
112 -7.560854 2 Br fyyy 114 -7.545209 2 Br fyzz
107 -7.445153 2 Br fxxy 97 -6.736491 2 Br fxxy
102 -6.513245 2 Br fyyy 104 -6.541489 2 Br fyzz
Vector 90 Occ=0.000000D+00 E= 2.076109D+00
MO Center= 3.1D-01, 8.7D-08, 8.7D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.761326 1 Cd s 60 18.829433 2 Br px
52 11.145205 2 Br s 57 10.825920 2 Br px
31 -8.658812 1 Cd dxx 34 -8.145432 1 Cd dyy
36 -8.175168 1 Cd dzz 109 -6.979958 2 Br fxyy
111 -6.979837 2 Br fxzz 63 -6.473626 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.085520D+00
MO Center= -1.2D+00, -1.2D-09, -2.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.183009 1 Cd dyz 23 -1.481245 1 Cd dyz
35 -1.052530 1 Cd dyz 28 -0.957344 1 Cd dyy
30 0.957756 1 Cd dzz 22 0.649777 1 Cd dyy
24 -0.649683 1 Cd dzz 34 0.462043 1 Cd dyy
36 -0.461316 1 Cd dzz 110 -0.429112 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.085566D+00
MO Center= -1.2D+00, -1.2D-09, -8.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.914218 1 Cd dyz 23 -1.298829 1 Cd dyz
30 -1.219494 1 Cd dzz 28 0.962502 1 Cd dyy
35 -0.923027 1 Cd dyz 5 0.880947 1 Cd s
22 -0.769776 1 Cd dyy 34 -0.752209 1 Cd dyy
24 0.710746 1 Cd dzz 60 0.539520 2 Br px
Vector 93 Occ=0.000000D+00 E= 2.168668D+00
MO Center= -1.0D+00, -3.4D-08, -1.3D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.139405 2 Br py 58 3.529335 2 Br py
26 2.756505 1 Cd dxy 62 2.305566 2 Br pz
112 -2.223740 2 Br fyyy 114 -2.220556 2 Br fyzz
64 -2.116207 2 Br py 97 -2.016274 2 Br fxxy
20 -1.789229 1 Cd dxy 102 -1.622603 2 Br fyyy
Vector 94 Occ=0.000000D+00 E= 2.169111D+00
MO Center= -1.0D+00, 5.6D-09, -1.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.997547 2 Br pz 59 3.447872 2 Br pz
27 2.761197 1 Cd dxz 61 -2.252247 2 Br py
113 -2.175403 2 Br fyyz 115 -2.174279 2 Br fzzz
65 -2.067792 2 Br pz 98 -1.970187 2 Br fxxz
21 -1.792299 1 Cd dxz 33 -1.602899 1 Cd dxz
Vector 95 Occ=0.000000D+00 E= 2.361003D+00
MO Center= -1.2D+00, 2.4D-11, -1.9D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.061376 1 Cd fyyz 45 -1.171474 1 Cd fyzz
46 -0.685524 1 Cd fzzz 43 0.395101 1 Cd fyyy
Vector 96 Occ=0.000000D+00 E= 2.361003D+00
MO Center= -1.2D+00, -1.6D-10, 3.4D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.058997 1 Cd fyzz 44 1.178335 1 Cd fyyz
43 -0.687905 1 Cd fyyy 46 -0.388241 1 Cd fzzz
Vector 97 Occ=0.000000D+00 E= 2.362243D+00
MO Center= -1.2D+00, 2.4D-10, 5.6D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.889531 1 Cd fxyz 40 -1.288725 1 Cd fxyy
42 1.288658 1 Cd fxzz 100 -0.095687 2 Br fxyz
110 0.091924 2 Br fxyz 101 -0.043085 2 Br fxzz
99 0.042273 2 Br fxyy 109 -0.041510 2 Br fxyy
111 0.040489 2 Br fxzz 29 -0.026678 1 Cd dyz
Vector 98 Occ=0.000000D+00 E= 2.362244D+00
MO Center= -1.2D+00, 6.6D-10, 1.4D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.577141 1 Cd fxyz 40 1.448028 1 Cd fxyy
42 -1.441222 1 Cd fxzz 5 -0.221744 1 Cd s
60 -0.139130 2 Br px 109 0.097944 2 Br fxyy
101 0.089310 2 Br fxzz 100 -0.085781 2 Br fxyz
110 0.082266 2 Br fxyz 57 -0.079316 2 Br px
Vector 99 Occ=0.000000D+00 E= 2.367227D+00
MO Center= -6.2D-01, -2.0D-07, -2.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.715416 1 Cd s 60 11.154406 2 Br px
57 6.366523 2 Br px 34 -5.016267 1 Cd dyy
36 -5.017019 1 Cd dzz 109 -4.001869 2 Br fxyy
111 -4.003731 2 Br fxzz 25 -3.913300 1 Cd dxx
63 -3.792475 2 Br px 106 -3.792620 2 Br fxxx
Vector 100 Occ=0.000000D+00 E= 2.376761D+00
MO Center= -1.2D+00, 2.1D-07, 8.0D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.270748 1 Cd fxxy 61 1.460855 2 Br py
107 -0.904723 2 Br fxxy 39 0.852817 1 Cd fxxz
58 0.852660 2 Br py 45 -0.571834 1 Cd fyzz
43 -0.562953 1 Cd fyyy 62 0.548650 2 Br pz
64 -0.529741 2 Br py 102 -0.459038 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.377056D+00
MO Center= -1.2D+00, -3.5D-08, 9.3D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.270896 1 Cd fxxz 62 1.472801 2 Br pz
108 -0.906649 2 Br fxxz 59 0.859097 2 Br pz
38 -0.852872 1 Cd fxxy 46 -0.567371 1 Cd fzzz
44 -0.558636 1 Cd fyyz 61 -0.553132 2 Br py
65 -0.532660 2 Br pz 103 -0.462836 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.469708D+00
MO Center= -8.5D-01, 9.6D-09, 9.7D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.488529 2 Br px 52 6.058873 2 Br s
57 4.286072 2 Br px 106 -3.116783 2 Br fxxx
63 -2.498298 2 Br px 99 -2.487499 2 Br fxyy
101 -2.487640 2 Br fxzz 51 -2.025855 2 Br s
87 -1.932493 2 Br dyy 89 -1.931106 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.542068D+00
MO Center= -1.3D+00, 2.2D-09, 2.2D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.168494 1 Cd s 4 17.037288 1 Cd s
3 -6.445587 1 Cd s 25 -6.133515 1 Cd dxx
52 6.074794 2 Br s 28 -5.876554 1 Cd dyy
30 -5.876890 1 Cd dzz 34 -5.743463 1 Cd dyy
36 -5.743272 1 Cd dzz 22 -5.405846 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 4.020379D+00
MO Center= 1.4D+00, 3.1D-09, 3.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.593407 2 Br px 51 7.282793 2 Br s
49 -6.429484 2 Br s 52 -5.811561 2 Br s
5 5.191291 1 Cd s 50 -4.982487 2 Br s
57 -4.049568 2 Br px 87 2.895863 2 Br dyy
89 2.892066 2 Br dzz 84 2.867707 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.135663D+00
MO Center= 1.7D+00, 5.6D-10, -1.5D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.442353 2 Br pz 59 19.496330 2 Br pz
61 -13.696900 2 Br py 98 -13.160979 2 Br fxxz
103 -13.147727 2 Br fyyz 105 -13.144481 2 Br fzzz
108 -9.021771 2 Br fxxz 113 -9.049380 2 Br fyyz
115 -9.051490 2 Br fzzz 65 -8.442505 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.137942D+00
MO Center= 1.7D+00, -3.2D-09, -1.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.476457 2 Br py 58 19.517232 2 Br py
62 13.709722 2 Br pz 97 -13.165799 2 Br fxxy
102 -13.158200 2 Br fyyy 104 -13.151978 2 Br fyzz
107 -9.034062 2 Br fxxy 112 -9.058508 2 Br fyyy
114 -9.062103 2 Br fyzz 64 -8.456596 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.207829D+00
MO Center= 1.8D+00, 2.0D-10, 2.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.011598 2 Br px 57 22.009093 2 Br px
99 -14.664617 2 Br fxyy 96 -14.587021 2 Br fxxx
101 -14.658819 2 Br fxzz 106 -10.572418 2 Br fxxx
109 -10.445646 2 Br fxyy 111 -10.449509 2 Br fxzz
63 -9.727782 2 Br px 5 7.366701 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.180138D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193864 1 Cd fxxy 43 -2.188398 1 Cd fyyy
45 -2.188429 1 Cd fyzz 11 2.037993 1 Cd py
8 1.740681 1 Cd py 61 0.863073 2 Br py
39 -0.823968 1 Cd fxxz 44 -0.821874 1 Cd fyyz
46 -0.821932 1 Cd fzzz 14 -0.797490 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.180683D+00
MO Center= -1.2D+00, 2.4D-09, -6.2D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193851 1 Cd fxxz 44 -2.188398 1 Cd fyyz
46 -2.188429 1 Cd fzzz 12 2.038119 1 Cd pz
9 1.740610 1 Cd pz 62 0.861579 2 Br pz
38 0.823963 1 Cd fxxy 43 0.821909 1 Cd fyyy
45 0.821968 1 Cd fyzz 15 -0.797544 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.348631D+00
MO Center= -1.2D+00, 3.6D-10, 3.7D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.560047 1 Cd s 10 -2.523924 1 Cd px
34 -2.511807 1 Cd dyy 36 -2.511751 1 Cd dzz
52 2.426474 2 Br s 37 2.401426 1 Cd fxxx
40 2.374997 1 Cd fxyy 42 2.375042 1 Cd fxzz
31 -2.022569 1 Cd dxx 7 -1.788254 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.032424D+00
MO Center= 1.6D+00, -2.4D-10, -2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.022962 2 Br s 52 41.864377 2 Br s
49 35.711379 2 Br s 51 -20.761523 2 Br s
84 -18.495868 2 Br dxx 87 -18.477251 2 Br dyy
89 -18.478482 2 Br dzz 78 -13.230177 2 Br dxx
81 -13.244614 2 Br dyy 83 -13.243339 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.052089D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.670274 1 Cd s 19 -15.351202 1 Cd dxx
22 -15.384173 1 Cd dyy 24 -15.384179 1 Cd dzz
5 15.204962 1 Cd s 2 -13.794436 1 Cd s
25 -5.550702 1 Cd dxx 28 -5.446943 1 Cd dyy
30 -5.446940 1 Cd dzz 3 4.176991 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.970419D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.467234 1 Cd s 2 -13.883876 1 Cd s
5 10.616930 1 Cd s 19 -10.575248 1 Cd dxx
22 -10.589069 1 Cd dyy 24 -10.589068 1 Cd dzz
3 6.533888 1 Cd s 1 4.385187 1 Cd s
25 -3.432606 1 Cd dxx 28 -3.384138 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.739091D+01
MO Center= 1.7D+00, 8.7D-14, 8.5D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.546830 2 Br s 72 -15.972622 2 Br dxx
75 -15.972417 2 Br dyy 77 -15.972403 2 Br dzz
48 15.302469 2 Br s 51 13.111669 2 Br s
50 5.216299 2 Br s 78 -4.088512 2 Br dxx
81 -4.089742 2 Br dyy 83 -4.089784 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190895D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.124661 1 Cd s 2 -6.035966 1 Cd s
19 -3.889840 1 Cd dxx 22 -3.894421 1 Cd dyy
24 -3.894421 1 Cd dzz 5 3.532855 1 Cd s
1 3.376023 1 Cd s 3 2.745281 1 Cd s
25 -1.184384 1 Cd dxx 28 -1.168155 1 Cd dyy
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 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 29 30
overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 37 36 39 38 40
overlap 0.997 0.988 0.998 0.995 1.000 0.903 0.999 0.999 0.998 0.902
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.985 1.000 0.997 0.991 0.994 0.998 0.999 0.995 1.000 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 56 53 57 54 55 58 60 62
overlap 0.993 0.999 0.973 0.999 0.993 0.979 1.000 0.991 0.998 0.996
alpha 61 62 63 64 65 66 67 68 69 70
beta 59 61 64 63 65 67 66 68 69 70
overlap 1.000 0.994 0.997 0.998 0.996 0.997 0.999 0.995 0.998 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 83 82
overlap 1.000 0.999 0.997 1.000 0.966 0.999 0.995 0.947 0.965 0.938
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 79 80 85 84 86 87 89 88 90
overlap 0.973 0.999 0.951 0.968 0.990 0.991 0.999 0.999 1.000 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 99 95 96 97 98 100
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.998 0.998 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
center of mass
--------------
x = -0.10110022 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1411.162949573509 0.000000000000
0.000000000000 0.000000000000 1411.162949573509
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.599099 -31.914756 -30.668391 61.984048
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 -16.836437 -245.721685 -223.386905 452.272154
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 -24.372237 -14.819352 -9.552885 0.000000
2 0 1 1 0.595087 -0.079955 0.675042 0.000000
2 0 0 2 -25.733190 -14.636495 -11.096695 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.361258 0.000000 0.000000 0.000030 -0.000000 -0.000000
2 Br 3.120263 0.000000 0.000000 -0.000030 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 2.51 |
----------------------------------------
| WALL | 0.24 | 2.81 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -2741.25524243 -2.2D-07 0.00003 0.00003 0.00123 0.00214 194.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.90070 -0.00003
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Time after variat. SCF: 196.2
Time prior to 1st pass: 196.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240128
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.5,diis 1 -2741.2552424437 -2.87D+03 1.89D-06 6.98D-08 198.5
1.63D-06 6.18D-08
d= 0,ls=0.5,diis 2 -2741.2552424534 -9.71D-09 7.65D-07 2.13D-09 200.6
4.62D-07 2.09D-09
Total DFT energy = -2741.255242456972
One electron energy = -4119.754581794137
Coulomb energy = 1356.868348295934
Exchange-Corr. energy = -106.047302241684
Nuclear repulsion energy = 127.678293282916
Numeric. integr. density = 53.999999924390
Total iterative time = 6.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813157D+02
MO Center= 1.7D+00, -4.2D-16, -1.8D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000677 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209923D+01
MO Center= 1.7D+00, -5.1D-13, -2.0D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968911 2 Br s 49 -0.061196 2 Br s
52 -0.040517 2 Br s 50 -0.032369 2 Br s
72 0.030766 2 Br dxx 75 0.030844 2 Br dyy
77 0.030749 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601734D+01
MO Center= 1.7D+00, 1.0D-13, 3.8D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936287 2 Br py 56 0.351649 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.601162D+01
MO Center= 1.7D+00, 3.5D-13, 1.6D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000204 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600947D+01
MO Center= 1.7D+00, -7.6D-15, -2.4D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936286 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.684756D+00
MO Center= 1.7D+00, -7.4D-12, -2.8D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938190 2 Br s 51 0.062730 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.566185D+00
MO Center= 1.7D+00, -1.8D-12, -6.9D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940511 2 Br py 59 0.353235 2 Br pz
61 0.058536 2 Br py 64 0.036846 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.550306D+00
MO Center= 1.7D+00, 3.3D-12, 3.1D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007342 2 Br px 60 0.066112 2 Br px
63 0.036801 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.544245D+00
MO Center= 1.7D+00, -1.9D-12, -2.4D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939487 2 Br pz 58 -0.352851 2 Br py
62 0.055053 2 Br pz 65 0.035974 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.228684D+00
MO Center= -1.3D+00, 8.3D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934270 1 Cd s 2 -0.737928 1 Cd s
4 0.425858 1 Cd s 1 0.205816 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.778874D+00
MO Center= -1.2D+00, -1.3D-08, -4.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823388 1 Cd py 9 0.309245 1 Cd pz
11 0.149712 1 Cd py 12 0.056228 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.778368D+00
MO Center= -1.2D+00, 2.4D-09, -5.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823414 1 Cd pz 8 -0.309255 1 Cd py
12 0.149695 1 Cd pz 11 -0.056222 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.777416D+00
MO Center= -1.2D+00, 3.4D-10, 3.8D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.879179 1 Cd px 10 0.159451 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.767671D+00
MO Center= 1.7D+00, 1.8D-12, 9.4D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.870726 2 Br dyz 75 0.793206 2 Br dyy
72 -0.590657 2 Br dxx 77 -0.202461 2 Br dzz
82 0.078054 2 Br dyz 81 0.071032 2 Br dyy
78 -0.053017 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.764873D+00
MO Center= 1.7D+00, 2.0D-12, 1.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.565812 2 Br dxy 74 0.588085 2 Br dxz
79 0.139555 2 Br dxy 80 0.052414 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.760321D+00
MO Center= 1.7D+00, 6.4D-13, 9.8D-14, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.259407 2 Br dyz 75 -0.550685 2 Br dyy
77 0.550685 2 Br dzz 82 0.111407 2 Br dyz
81 -0.048714 2 Br dyy 83 0.048714 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.748394D+00
MO Center= 1.7D+00, 1.1D-12, 9.0D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567360 2 Br dxz 73 -0.588666 2 Br dxy
80 0.135717 2 Br dxz 79 -0.050972 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.748046D+00
MO Center= 1.7D+00, 9.5D-13, 5.4D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.764587 2 Br dxx 77 -0.767843 2 Br dzz
76 0.674347 2 Br dyz 83 -0.066632 2 Br dzz
78 0.066048 2 Br dxx 82 0.058410 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.568626D-01
MO Center= 1.6D+00, 2.1D-11, 4.0D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.636101 2 Br s 52 0.406891 2 Br s
51 0.270332 2 Br s 5 0.081092 1 Cd s
53 0.052756 2 Br s 89 -0.050320 2 Br dzz
84 -0.039138 2 Br dxx 49 -0.038515 2 Br s
93 -0.037446 2 Br dyy 95 -0.037143 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-6.992290D-01
MO Center= -1.2D+00, 1.1D-10, -1.0D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.632350 1 Cd dxx 25 0.362946 1 Cd dxx
22 -0.359570 1 Cd dyy 24 -0.276593 1 Cd dzz
28 -0.207706 1 Cd dyy 31 0.162591 1 Cd dxx
30 -0.159939 1 Cd dzz 34 -0.091722 1 Cd dyy
23 -0.072565 1 Cd dyz 36 -0.070804 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.980769D-01
MO Center= -1.2D+00, -4.1D-09, -2.5D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.042861 1 Cd dxy 26 0.600202 1 Cd dxy
21 0.391675 1 Cd dxz 32 0.264554 1 Cd dxy
27 0.225422 1 Cd dxz 33 0.099361 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.974741D-01
MO Center= -1.2D+00, -4.1D-09, -8.3D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.841801 1 Cd dyz 29 0.484353 1 Cd dyz
22 -0.367799 1 Cd dyy 24 0.367775 1 Cd dzz
28 -0.211623 1 Cd dyy 30 0.211609 1 Cd dzz
35 0.211875 1 Cd dyz 34 -0.092572 1 Cd dyy
36 0.092567 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.974576D-01
MO Center= -1.2D+00, 2.1D-09, 4.5D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.731984 1 Cd dyz 24 -0.450261 1 Cd dzz
29 0.421164 1 Cd dyz 22 0.387438 1 Cd dyy
30 -0.259171 1 Cd dzz 28 0.222818 1 Cd dyy
35 0.184234 1 Cd dyz 36 -0.113551 1 Cd dzz
34 0.097291 1 Cd dyy 19 0.062649 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.973248D-01
MO Center= -1.2D+00, 4.1D-09, 1.0D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.043943 1 Cd dxz 27 0.600786 1 Cd dxz
20 -0.392082 1 Cd dxy 33 0.264103 1 Cd dxz
26 -0.225642 1 Cd dxy 32 -0.099191 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.504150D-01
MO Center= 1.6D+00, -2.7D-10, -1.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.368299 2 Br py 64 0.362660 2 Br py
67 0.181793 2 Br py 62 0.138326 2 Br pz
65 0.136207 2 Br pz 58 -0.123431 2 Br py
107 0.083560 2 Br fxxy 102 0.076679 2 Br fyyy
20 -0.074219 1 Cd dxy 112 0.074124 2 Br fyyy
Vector 26 Occ=1.000000D+00 E=-5.405790D-01
MO Center= 1.1D+00, -2.9D-09, -3.1D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.485015 1 Cd s 63 -0.332261 2 Br px
60 -0.323167 2 Br px 3 -0.193660 1 Cd s
4 -0.177130 1 Cd s 66 -0.155385 2 Br px
2 0.121616 1 Cd s 57 0.119795 2 Br px
19 -0.090886 1 Cd dxx 106 -0.085360 2 Br fxxx
Vector 27 Occ=1.000000D+00 E=-5.021622D-01
MO Center= 1.6D+00, -4.0D-11, 7.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.380931 2 Br pz 65 0.351885 2 Br pz
68 0.207043 2 Br pz 61 -0.143069 2 Br py
64 -0.132161 2 Br py 59 -0.111536 2 Br pz
108 0.085950 2 Br fxxz 67 -0.077761 2 Br py
113 0.072953 2 Br fyyz 103 0.068127 2 Br fyyz
Vector 28 Occ=1.000000D+00 E=-4.303957D-01
MO Center= -9.7D-01, 1.8D-08, 1.8D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.190623 1 Cd s 3 -0.437483 1 Cd s
4 -0.383858 1 Cd s 6 0.270889 1 Cd s
2 0.262439 1 Cd s 63 0.189881 2 Br px
60 0.162523 2 Br px 31 -0.102471 1 Cd dxx
36 -0.102367 1 Cd dzz 66 0.102634 2 Br px
Vector 29 Occ=0.000000D+00 E=-2.520371D-01
MO Center= -1.1D+00, -2.3D-08, -7.8D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.540868 1 Cd py 17 0.488269 1 Cd py
8 -0.249873 1 Cd py 15 0.203138 1 Cd pz
18 0.183383 1 Cd pz 91 -0.097956 2 Br dxy
9 -0.093847 1 Cd pz 85 -0.075247 2 Br dxy
64 -0.060546 2 Br py 11 -0.053400 1 Cd py
Vector 30 Occ=0.000000D+00 E=-2.487758D-01
MO Center= -1.2D+00, 5.2D-09, -1.0D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.544884 1 Cd pz 18 0.496709 1 Cd pz
9 -0.251277 1 Cd pz 14 -0.204647 1 Cd py
17 -0.186553 1 Cd py 8 0.094374 1 Cd py
92 -0.076932 2 Br dxz 62 -0.067585 2 Br pz
86 -0.064767 2 Br dxz 65 -0.058924 2 Br pz
Vector 31 Occ=0.000000D+00 E=-2.192218D-01
MO Center= -1.1D+00, 4.0D-09, 3.7D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.697422 1 Cd px 13 0.589927 1 Cd px
7 -0.260474 1 Cd px 66 0.227252 2 Br px
6 0.192224 1 Cd s 52 -0.167624 2 Br s
50 -0.164972 2 Br s 60 0.149690 2 Br px
51 -0.125314 2 Br s 63 0.111960 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.380301D-01
MO Center= 1.1D+00, 5.0D-09, 5.2D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.637610 2 Br s 5 -1.547283 1 Cd s
90 -0.605232 2 Br dxx 51 -0.472075 2 Br s
95 -0.427950 2 Br dzz 84 -0.420254 2 Br dxx
16 -0.385972 1 Cd px 93 -0.326479 2 Br dyy
52 0.317999 2 Br s 69 -0.314450 2 Br px
Vector 33 Occ=0.000000D+00 E=-9.112439D-02
MO Center= 2.0D+00, -5.4D-08, -2.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.138634 2 Br py 71 0.427647 2 Br pz
61 -0.345647 2 Br py 67 -0.237817 2 Br py
17 -0.204168 1 Cd py 14 -0.171665 1 Cd py
62 -0.129818 2 Br pz 91 0.128517 2 Br dxy
85 0.110911 2 Br dxy 58 -0.093573 2 Br py
Vector 34 Occ=0.000000D+00 E=-8.991126D-02
MO Center= 2.5D+00, 5.3D-08, 2.1D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.321195 1 Cd s 69 1.191951 2 Br px
66 -0.601537 2 Br px 60 -0.470528 2 Br px
90 0.395529 2 Br dxx 6 -0.285859 1 Cd s
16 -0.253638 1 Cd px 52 -0.238356 2 Br s
109 0.232424 2 Br fxyy 111 0.218799 2 Br fxzz
Vector 35 Occ=0.000000D+00 E=-8.375239D-02
MO Center= 2.0D+00, -9.4D-10, -9.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.187321 2 Br pz 70 -0.445933 2 Br py
62 -0.411605 2 Br pz 68 -0.341465 2 Br pz
18 -0.206578 1 Cd pz 15 -0.179474 1 Cd pz
61 0.154590 2 Br py 59 -0.131202 2 Br pz
67 0.128247 2 Br py 113 0.125356 2 Br fyyz
Vector 36 Occ=0.000000D+00 E=-5.757217D-02
MO Center= 1.3D+00, 1.9D-08, 7.9D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.523828 1 Cd s 94 0.901082 2 Br dyz
93 0.711715 2 Br dyy 6 -0.581213 1 Cd s
95 -0.318670 2 Br dzz 53 -0.313801 2 Br s
36 -0.297073 1 Cd dzz 52 -0.251493 2 Br s
31 -0.246816 1 Cd dxx 87 0.216055 2 Br dyy
Vector 37 Occ=0.000000D+00 E=-5.687566D-02
MO Center= 1.6D+00, 3.2D-09, -1.4D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.089407 2 Br dyz 93 -0.476348 2 Br dyy
95 0.476349 2 Br dzz 88 0.184416 2 Br dyz
82 0.183027 2 Br dyz 76 -0.163239 2 Br dyz
35 0.105785 1 Cd dyz 110 -0.097723 2 Br fxyz
87 -0.080637 2 Br dyy 89 0.080636 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-5.331452D-02
MO Center= 7.5D-01, 1.3D-08, 7.7D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.354349 2 Br dxy 17 0.555033 1 Cd py
92 0.508664 2 Br dxz 67 -0.352437 2 Br py
85 0.243968 2 Br dxy 70 -0.224323 2 Br py
79 0.219099 2 Br dxy 18 0.208458 1 Cd pz
61 -0.209137 2 Br py 114 0.207634 2 Br fyzz
Vector 39 Occ=0.000000D+00 E=-3.771636D-02
MO Center= 7.0D-01, -2.2D-06, 5.7D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.397700 2 Br dxz 18 0.607054 1 Cd pz
91 -0.524946 2 Br dxy 68 -0.381944 2 Br pz
62 -0.248909 2 Br pz 115 0.230554 2 Br fzzz
17 -0.227996 1 Cd py 33 -0.228985 1 Cd dxz
113 0.228390 2 Br fyyz 80 0.210072 2 Br dxz
Vector 40 Occ=0.000000D+00 E=-3.769386D-02
MO Center= -9.0D-01, 2.1D-06, -5.7D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.465619 1 Cd s 6 -2.251972 1 Cd s
53 1.002904 2 Br s 34 -0.752457 1 Cd dyy
36 -0.714301 1 Cd dzz 31 -0.707633 1 Cd dxx
13 -0.584080 1 Cd px 30 -0.505826 1 Cd dzz
25 -0.494335 1 Cd dxx 69 -0.490387 2 Br px
Vector 41 Occ=0.000000D+00 E=-1.029998D-03
MO Center= -1.1D-01, 1.0D-08, 5.2D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.006529 1 Cd s 16 2.744022 1 Cd px
53 -2.363288 2 Br s 52 1.882445 2 Br s
69 1.775752 2 Br px 66 1.636334 2 Br px
90 -1.188196 2 Br dxx 5 -1.040809 1 Cd s
60 0.689149 2 Br px 109 -0.672497 2 Br fxyy
Vector 42 Occ=0.000000D+00 E= 2.328889D-02
MO Center= -1.0D+00, -3.5D-08, -1.3D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325883 1 Cd py 17 -1.285377 1 Cd py
67 0.770423 2 Br py 61 0.641240 2 Br py
15 0.497973 1 Cd pz 18 -0.482760 1 Cd pz
112 -0.442057 2 Br fyyy 114 -0.443753 2 Br fyzz
58 0.399068 2 Br py 107 -0.326371 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 2.665471D-02
MO Center= -9.8D-01, 5.7D-09, -1.4D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.335664 1 Cd pz 18 -1.278953 1 Cd pz
68 0.658713 2 Br pz 62 0.571208 2 Br pz
14 -0.501646 1 Cd py 17 0.480347 1 Cd py
113 -0.391892 2 Br fyyz 115 -0.393026 2 Br fzzz
59 0.356312 2 Br pz 108 -0.285840 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 7.307198D-02
MO Center= 1.3D+00, 1.2D-09, 2.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.112212 2 Br s 6 -3.486204 1 Cd s
69 -2.325515 2 Br px 95 -2.304358 2 Br dzz
93 -2.207025 2 Br dyy 52 1.758533 2 Br s
90 -1.146622 2 Br dxx 87 -1.120052 2 Br dyy
89 -1.088143 2 Br dzz 51 -1.061314 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.016120D-01
MO Center= 2.4D+00, -4.2D-09, -1.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.827369 2 Br s 52 2.968263 2 Br s
66 -2.326307 2 Br px 90 -2.086415 2 Br dxx
60 -1.792954 2 Br px 93 -1.662697 2 Br dyy
95 -1.660074 2 Br dzz 84 -1.212985 2 Br dxx
106 1.212634 2 Br fxxx 109 1.207629 2 Br fxyy
Vector 46 Occ=0.000000D+00 E= 1.162659D-01
MO Center= 1.8D+00, -3.0D-09, -1.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.424310 2 Br py 61 2.400858 2 Br py
107 -1.725633 2 Br fxxy 114 -1.705370 2 Br fyzz
112 -1.688775 2 Br fyyy 70 -1.530844 2 Br py
58 1.492865 2 Br py 68 1.286101 2 Br pz
64 -1.210659 2 Br py 102 -0.965795 2 Br fyyy
Vector 47 Occ=0.000000D+00 E= 1.283634D-01
MO Center= 1.8D+00, 1.5D-09, -3.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.495276 2 Br pz 62 2.512478 2 Br pz
108 -1.786681 2 Br fxxz 115 -1.777732 2 Br fzzz
113 -1.760507 2 Br fyyz 59 1.558972 2 Br pz
71 -1.504470 2 Br pz 67 -1.312754 2 Br py
65 -1.254876 2 Br pz 103 -1.006896 2 Br fyyz
Vector 48 Occ=0.000000D+00 E= 1.757461D-01
MO Center= 6.5D-01, -1.9D-08, -2.0D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.909780 2 Br px 60 2.244342 2 Br px
106 -1.891798 2 Br fxxx 111 -1.735883 2 Br fxzz
109 -1.655762 2 Br fxyy 13 1.523377 1 Cd px
90 -1.463765 2 Br dxx 57 1.355945 2 Br px
5 -1.139325 1 Cd s 63 -1.129907 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.106471D-01
MO Center= -1.0D+00, -1.7D-09, -2.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.452011 1 Cd dyz 34 -0.635565 1 Cd dyy
36 0.635530 1 Cd dzz 29 -0.501745 1 Cd dyz
23 -0.386443 1 Cd dyz 110 -0.377979 2 Br fxyz
88 -0.327317 2 Br dyz 28 0.219612 1 Cd dyy
30 -0.219617 1 Cd dzz 22 0.169148 1 Cd dyy
Vector 50 Occ=0.000000D+00 E= 2.108350D-01
MO Center= -1.0D+00, -2.0D-09, -1.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.269769 1 Cd dyz 34 0.759501 1 Cd dyy
36 -0.690993 1 Cd dzz 29 -0.438672 1 Cd dyz
23 -0.337891 1 Cd dyz 110 -0.326793 2 Br fxyz
88 -0.283271 2 Br dyz 109 -0.275098 2 Br fxyy
30 0.254787 1 Cd dzz 28 -0.246320 1 Cd dyy
Vector 51 Occ=0.000000D+00 E= 2.829951D-01
MO Center= -4.0D-01, -5.1D-09, -1.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.744542 1 Cd dxy 107 0.888839 2 Br fxxy
67 -0.800621 2 Br py 33 0.655212 1 Cd dxz
26 -0.550601 1 Cd dxy 85 0.533907 2 Br dxy
20 -0.451811 1 Cd dxy 61 -0.359967 2 Br py
108 0.333829 2 Br fxxz 68 -0.300696 2 Br pz
Vector 52 Occ=0.000000D+00 E= 2.915406D-01
MO Center= -4.5D-01, -3.1D-10, -1.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.803109 1 Cd dxz 108 0.928347 2 Br fxxz
68 -0.859673 2 Br pz 32 -0.677209 1 Cd dxy
27 -0.561332 1 Cd dxz 21 -0.456553 1 Cd dxz
92 0.435232 2 Br dxz 62 -0.428934 2 Br pz
86 0.370012 2 Br dxz 107 -0.348667 2 Br fxxy
Vector 53 Occ=0.000000D+00 E= 3.340573D-01
MO Center= 1.5D+00, 5.2D-10, 1.3D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.555885 2 Br s 6 -1.328484 1 Cd s
88 1.314764 2 Br dyz 94 -1.196164 2 Br dyz
93 -1.110433 2 Br dyy 87 0.952714 2 Br dyy
90 0.749440 2 Br dxx 16 -0.709079 1 Cd px
66 -0.684053 2 Br px 69 -0.605282 2 Br px
Vector 54 Occ=0.000000D+00 E= 3.368126D-01
MO Center= 1.6D+00, 6.8D-10, 1.3D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.612303 2 Br dyz 94 -1.462571 2 Br dyz
87 -0.705010 2 Br dyy 89 0.705009 2 Br dzz
93 0.639544 2 Br dyy 95 -0.639530 2 Br dzz
35 0.361741 1 Cd dyz 76 -0.258515 2 Br dyz
110 -0.214923 2 Br fxyz 34 -0.158179 1 Cd dyy
Vector 55 Occ=0.000000D+00 E= 3.444023D-01
MO Center= 1.6D+00, -8.0D-10, -1.2D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.183103 2 Br dxy 85 1.993862 2 Br dxy
92 -0.819927 2 Br dxz 86 0.748852 2 Br dxz
107 -0.732925 2 Br fxxy 32 -0.535079 1 Cd dxy
17 -0.393809 1 Cd py 61 0.301054 2 Br py
73 -0.290202 2 Br dxy 108 -0.275270 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 3.576492D-01
MO Center= 8.5D-01, -2.6D-10, -2.7D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.532015 1 Cd s 53 -3.310356 2 Br s
52 2.691367 2 Br s 90 -2.253078 2 Br dxx
66 2.156908 2 Br px 16 1.971597 1 Cd px
69 1.406834 2 Br px 31 1.242193 1 Cd dxx
89 -1.116559 2 Br dzz 5 -0.892729 1 Cd s
Vector 57 Occ=0.000000D+00 E= 3.667142D-01
MO Center= 1.7D+00, -3.8D-10, 4.7D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.130189 2 Br dxz 86 2.056078 2 Br dxz
91 0.800054 2 Br dxy 85 -0.772219 2 Br dxy
108 -0.671221 2 Br fxxz 33 -0.403168 1 Cd dxz
18 -0.361796 1 Cd pz 62 0.300528 2 Br pz
74 -0.301303 2 Br dxz 107 0.252097 2 Br fxxy
Vector 58 Occ=0.000000D+00 E= 4.644652D-01
MO Center= 4.4D-01, 6.5D-09, 7.3D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -4.479503 2 Br s 5 4.100487 1 Cd s
84 2.256198 2 Br dxx 31 -1.916581 1 Cd dxx
60 -1.669537 2 Br px 95 1.672724 2 Br dzz
66 -1.621519 2 Br px 53 -1.561470 2 Br s
93 1.567569 2 Br dyy 51 1.536377 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.103941D-01
MO Center= 1.6D+00, -5.9D-10, -2.4D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.176985 2 Br fyzz 113 1.346274 2 Br fyyz
112 -0.799739 2 Br fyyy 115 -0.251746 2 Br fzzz
104 -0.230328 2 Br fyzz 62 -0.202619 2 Br pz
68 -0.151735 2 Br pz 59 -0.099058 2 Br pz
105 0.097600 2 Br fzzz 33 0.085366 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 5.105105D-01
MO Center= 1.6D+00, -3.7D-10, -1.6D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.289552 2 Br fyyz 114 -1.045637 2 Br fyzz
115 -0.686677 2 Br fzzz 112 0.552117 2 Br fyyy
61 -0.206826 2 Br py 103 -0.184103 2 Br fyyz
104 0.173592 2 Br fyzz 67 -0.155277 2 Br py
58 -0.101437 2 Br py 105 0.092537 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.169001D-01
MO Center= 1.6D+00, 7.6D-10, 1.7D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.103395 2 Br fxyz 109 -1.357426 2 Br fxyy
111 1.357325 2 Br fxzz 35 0.322209 1 Cd dyz
100 -0.291438 2 Br fxyz 34 -0.140916 1 Cd dyy
36 0.140943 1 Cd dzz 99 0.127451 2 Br fxyy
101 -0.127490 2 Br fxzz 23 -0.084234 1 Cd dyz
Vector 62 Occ=0.000000D+00 E= 5.171769D-01
MO Center= 1.6D+00, 4.9D-10, 7.0D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.704690 2 Br fxyz 109 1.888193 2 Br fxyy
111 -1.203696 2 Br fxzz 52 -0.697327 2 Br s
5 0.492545 1 Cd s 66 -0.468375 2 Br px
60 -0.406343 2 Br px 90 0.289052 2 Br dxx
35 0.280761 1 Cd dyz 101 0.277245 2 Br fxzz
Vector 63 Occ=0.000000D+00 E= 6.126310D-01
MO Center= 1.1D+00, 1.2D-08, 4.7D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.095640 2 Br fxxy 61 -1.556850 2 Br py
32 -1.281428 1 Cd dxy 108 1.162656 2 Br fxxz
91 -1.018527 2 Br dxy 58 -0.814366 2 Br py
62 -0.584719 2 Br pz 33 -0.481277 1 Cd dxz
85 0.479324 2 Br dxy 104 0.472738 2 Br fyzz
Vector 64 Occ=0.000000D+00 E= 6.310419D-01
MO Center= 1.2D+00, -3.4D-09, 9.0D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.206376 2 Br fxxz 62 -1.722851 2 Br pz
33 -1.242637 1 Cd dxz 107 -1.204247 2 Br fxxy
92 -1.003646 2 Br dxz 59 -0.898325 2 Br pz
61 0.647068 2 Br py 105 0.519384 2 Br fzzz
103 0.502544 2 Br fyyz 86 0.483217 2 Br dxz
Vector 65 Occ=0.000000D+00 E= 6.650688D-01
MO Center= 1.7D+00, -3.5D-08, -3.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.581853 2 Br s 5 -7.430986 1 Cd s
51 -6.107867 2 Br s 53 5.683970 2 Br s
87 -4.719456 2 Br dyy 89 -4.723776 2 Br dzz
84 -4.556594 2 Br dxx 90 -4.554705 2 Br dxx
93 -4.218130 2 Br dyy 95 -4.220994 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 6.945512D-01
MO Center= 1.7D+00, 3.8D-08, 1.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.138271 2 Br py 114 -4.997780 2 Br fyzz
112 -4.954408 2 Br fyyy 58 4.785848 2 Br py
67 4.421529 2 Br py 107 -4.421303 2 Br fxxy
62 3.432115 2 Br pz 97 -2.639739 2 Br fxxy
102 -2.620133 2 Br fyyy 104 -2.632026 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 7.180396D-01
MO Center= 1.7D+00, -1.9D-08, 5.2D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.318521 2 Br pz 115 -5.019122 2 Br fzzz
113 -4.977663 2 Br fyyz 59 4.886267 2 Br pz
108 -4.417080 2 Br fxxz 68 4.391194 2 Br pz
61 -3.499816 2 Br py 98 -2.680015 2 Br fxxz
103 -2.661345 2 Br fyyz 105 -2.674507 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 7.185455D-01
MO Center= 1.6D+00, 1.3D-08, -3.9D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.037335 2 Br px 111 -5.722072 2 Br fxzz
109 -5.619346 2 Br fxyy 57 5.272460 2 Br px
106 -5.286146 2 Br fxxx 66 4.939357 2 Br px
99 -2.906181 2 Br fxyy 101 -2.917152 2 Br fxzz
96 -2.838868 2 Br fxxx 63 -2.720954 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.510475D-01
MO Center= -8.9D-02, 1.6D-08, 1.3D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.158010 2 Br s 4 3.309066 1 Cd s
6 -3.074772 1 Cd s 52 2.866863 2 Br s
93 -1.643580 2 Br dyy 95 -1.651015 2 Br dzz
66 -1.388344 2 Br px 111 1.292668 2 Br fxzz
109 1.188726 2 Br fxyy 51 -1.114921 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.725600D-01
MO Center= 3.3D-03, 8.8D-09, 8.9D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.443017 1 Cd s 4 -4.126333 1 Cd s
31 -4.055114 1 Cd dxx 66 -2.832395 2 Br px
90 2.132737 2 Br dxx 34 -2.089101 1 Cd dyy
36 -2.085491 1 Cd dzz 13 -1.922629 1 Cd px
111 1.874593 2 Br fxzz 109 1.791938 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 1.324862D+00
MO Center= 2.7D-01, 2.3D-08, 2.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 62.267463 1 Cd s 52 -44.987456 2 Br s
34 -17.045076 1 Cd dyy 36 -17.046025 1 Cd dzz
31 -16.946488 1 Cd dxx 51 13.295391 2 Br s
84 13.342514 2 Br dxx 87 12.904898 2 Br dyy
89 12.890492 2 Br dzz 28 -8.419581 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.542987D+00
MO Center= -3.9D-01, 9.1D-08, 7.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 59.187767 1 Cd s 52 45.341664 2 Br s
31 -16.740687 1 Cd dxx 34 -15.964392 1 Cd dyy
36 -15.963487 1 Cd dzz 51 -13.798671 2 Br s
87 -13.166374 2 Br dyy 89 -13.126528 2 Br dzz
84 -13.008030 2 Br dxx 53 8.430047 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.547828D+00
MO Center= -9.1D-01, -1.0D-07, -3.6D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.221379 1 Cd py 14 -1.424663 1 Cd py
8 -1.086635 1 Cd py 97 0.876396 2 Br fxxy
61 -0.871089 2 Br py 12 0.834303 1 Cd pz
79 -0.689227 2 Br dxy 85 0.660863 2 Br dxy
15 -0.535074 1 Cd pz 17 0.508553 1 Cd py
Vector 74 Occ=0.000000D+00 E= 1.552109D+00
MO Center= -1.0D+00, 1.4D-08, -3.3D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.283841 1 Cd pz 15 -1.471646 1 Cd pz
9 -1.115130 1 Cd pz 11 -0.857763 1 Cd py
62 -0.847258 2 Br pz 98 0.739025 2 Br fxxz
14 0.552720 1 Cd py 18 0.532594 1 Cd pz
80 -0.518851 2 Br dxz 59 -0.484211 2 Br pz
Vector 75 Occ=0.000000D+00 E= 1.625884D+00
MO Center= 1.6D+00, -5.5D-10, -3.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.711900 1 Cd s 52 2.020489 2 Br s
82 1.741133 2 Br dyz 88 -1.735285 2 Br dyz
87 -1.717627 2 Br dyy 81 1.088332 2 Br dyy
83 -0.902612 2 Br dzz 60 -0.892762 2 Br px
31 -0.837498 1 Cd dxx 34 -0.717974 1 Cd dyy
Vector 76 Occ=0.000000D+00 E= 1.628610D+00
MO Center= 1.6D+00, 4.8D-11, 5.8D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.042790 2 Br dyz 88 -2.034610 2 Br dyz
81 -0.893233 2 Br dyy 83 0.893238 2 Br dzz
87 0.889677 2 Br dyy 89 -0.889641 2 Br dzz
94 0.835503 2 Br dyz 76 -0.594534 2 Br dyz
100 -0.514984 2 Br fxyz 93 -0.365326 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.638026D+00
MO Center= 1.3D+00, -7.6D-10, -1.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.443696 2 Br dxy 79 2.391285 2 Br dxy
91 1.046703 2 Br dxy 86 -0.917801 2 Br dxz
80 0.898117 2 Br dxz 11 0.785493 1 Cd py
73 -0.690156 2 Br dxy 61 -0.609931 2 Br py
107 0.610231 2 Br fxxy 14 -0.534797 1 Cd py
Vector 78 Occ=0.000000D+00 E= 1.665266D+00
MO Center= 1.4D+00, -6.1D-10, -6.2D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.325625 2 Br dxz 80 2.294712 2 Br dxz
92 0.987697 2 Br dxz 85 0.873459 2 Br dxy
79 -0.861848 2 Br dxy 103 0.862616 2 Br fyyz
104 0.838814 2 Br fyzz 74 -0.662683 2 Br dxz
108 0.653039 2 Br fxxz 114 -0.642936 2 Br fyzz
Vector 79 Occ=0.000000D+00 E= 1.671062D+00
MO Center= 1.7D+00, -3.3D-10, 1.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.060049 2 Br fyyz 113 -2.062667 2 Br fyyz
104 -1.423248 2 Br fyzz 114 1.033000 2 Br fyzz
105 -0.927951 2 Br fzzz 102 0.719525 2 Br fyyy
115 0.656203 2 Br fzzz 97 -0.463355 2 Br fxxy
107 0.453491 2 Br fxxy 112 -0.427863 2 Br fyyy
Vector 80 Occ=0.000000D+00 E= 1.672131D+00
MO Center= 1.7D+00, 9.0D-10, 1.2D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.848923 2 Br fyzz 114 -1.939374 2 Br fyzz
103 1.570110 2 Br fyyz 113 -1.076745 2 Br fyyz
102 -0.966002 2 Br fyyy 86 0.885068 2 Br dxz
80 -0.860238 2 Br dxz 112 0.660928 2 Br fyyy
105 -0.479696 2 Br fzzz 92 -0.412829 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 1.676891D+00
MO Center= 1.7D+00, 1.0D-09, -4.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.648595 2 Br fxyz 110 -2.488233 2 Br fxyz
99 2.469171 2 Br fxyy 5 1.791900 1 Cd s
101 -1.703350 2 Br fxzz 109 -1.641123 2 Br fxyy
111 1.204412 2 Br fxzz 34 -0.487911 1 Cd dyy
36 -0.455415 1 Cd dzz 60 -0.428181 2 Br px
Vector 82 Occ=0.000000D+00 E= 1.678731D+00
MO Center= 1.7D+00, -3.8D-10, -5.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.202912 2 Br fxyz 110 -2.865983 2 Br fxyz
99 -1.837567 2 Br fxyy 101 1.837604 2 Br fxzz
109 1.253049 2 Br fxyy 111 -1.253065 2 Br fxzz
82 0.248905 2 Br dyz 88 -0.245785 2 Br dyz
29 -0.125739 1 Cd dyz 23 0.118869 1 Cd dyz
Vector 83 Occ=0.000000D+00 E= 1.697967D+00
MO Center= 1.2D+00, -1.3D-08, -8.4D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 21.072787 1 Cd s 52 14.903340 2 Br s
31 -6.022190 1 Cd dxx 34 -5.570450 1 Cd dyy
36 -5.575347 1 Cd dzz 89 -5.243704 2 Br dzz
60 -5.091868 2 Br px 87 -4.779391 2 Br dyy
51 -4.438849 2 Br s 57 -2.910350 2 Br px
Vector 84 Occ=0.000000D+00 E= 1.728542D+00
MO Center= 1.7D+00, 1.7D-08, 6.4D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.926651 2 Br fxxy 107 -2.793758 2 Br fxxy
104 -1.417792 2 Br fyzz 61 1.162329 2 Br py
98 1.099189 2 Br fxxz 102 -1.045818 2 Br fyyy
108 -1.049277 2 Br fxxz 85 -0.740372 2 Br dxy
58 0.664277 2 Br py 79 0.627599 2 Br dxy
Vector 85 Occ=0.000000D+00 E= 1.759384D+00
MO Center= 1.7D+00, -2.0D-09, 5.8D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.976931 2 Br fxxz 108 -2.779643 2 Br fxxz
105 -1.194383 2 Br fzzz 62 1.115823 2 Br pz
97 -1.118072 2 Br fxxy 107 1.043976 2 Br fxxy
103 -0.943465 2 Br fyyz 104 0.775343 2 Br fyzz
86 -0.730685 2 Br dxz 59 0.643176 2 Br pz
Vector 86 Occ=0.000000D+00 E= 1.849680D+00
MO Center= 1.5D+00, 7.7D-11, -6.8D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.694061 2 Br s 5 -3.825588 1 Cd s
101 -2.985209 2 Br fxzz 99 -2.515518 2 Br fxyy
111 2.245170 2 Br fxzz 84 -2.116875 2 Br dxx
60 1.986990 2 Br px 51 -1.944649 2 Br s
109 1.933897 2 Br fxyy 87 -1.815521 2 Br dyy
Vector 87 Occ=0.000000D+00 E= 1.894100D+00
MO Center= 6.2D-02, -6.7D-08, -7.0D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.666231 1 Cd s 34 -14.675284 1 Cd dyy
36 -14.676652 1 Cd dzz 31 -13.882996 1 Cd dxx
52 12.341097 2 Br s 60 -11.874695 2 Br px
25 -7.448880 1 Cd dxx 28 -7.441444 1 Cd dyy
30 -7.435031 1 Cd dzz 57 -6.811874 2 Br px
Vector 88 Occ=0.000000D+00 E= 1.993315D+00
MO Center= 1.5D+00, -7.9D-09, -2.7D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.632391 2 Br py 58 13.554499 2 Br py
62 8.875937 2 Br pz 64 -7.959808 2 Br py
112 -7.649996 2 Br fyyy 114 -7.657523 2 Br fyzz
107 -7.552364 2 Br fxxy 97 -6.740845 2 Br fxxy
102 -6.581741 2 Br fyyy 104 -6.563224 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.020007D+00
MO Center= 1.4D+00, 2.9D-09, -6.3D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.454454 2 Br pz 59 13.448835 2 Br pz
61 -8.809090 2 Br py 65 -7.885453 2 Br pz
113 -7.550473 2 Br fyyz 115 -7.557219 2 Br fzzz
108 -7.482155 2 Br fxxz 98 -6.702690 2 Br fxxz
103 -6.554423 2 Br fyyz 105 -6.536840 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.059508D+00
MO Center= 3.4D-01, 8.1D-08, 8.8D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 30.608590 1 Cd s 60 19.030055 2 Br px
52 11.115603 2 Br s 57 10.943237 2 Br px
31 -8.381297 1 Cd dxx 34 -7.854334 1 Cd dyy
36 -7.836865 1 Cd dzz 109 -6.985450 2 Br fxyy
111 -7.011085 2 Br fxzz 63 -6.543380 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.068974D+00
MO Center= -1.2D+00, -1.9D-09, -2.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.183514 1 Cd dyz 23 -1.484923 1 Cd dyz
35 -1.052693 1 Cd dyz 28 -0.956519 1 Cd dyy
30 0.956415 1 Cd dzz 22 0.650444 1 Cd dyy
24 -0.650469 1 Cd dzz 34 0.461030 1 Cd dyy
36 -0.461214 1 Cd dzz 110 -0.417667 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.068996D+00
MO Center= -1.2D+00, -3.1D-09, -1.8D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.912535 1 Cd dyz 23 -1.300624 1 Cd dyz
28 1.161110 1 Cd dyy 30 -1.021947 1 Cd dzz
35 -0.922101 1 Cd dyz 24 0.758803 1 Cd dzz
22 -0.725789 1 Cd dyy 36 0.650183 1 Cd dzz
5 -0.483714 1 Cd s 34 -0.402346 1 Cd dyy
Vector 93 Occ=0.000000D+00 E= 2.151149D+00
MO Center= -1.1D+00, -3.2D-08, -1.2D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.266996 2 Br py 58 3.030741 2 Br py
26 2.778785 1 Cd dxy 62 1.978166 2 Br pz
112 -1.945799 2 Br fyyy 114 -1.948387 2 Br fyzz
64 -1.827606 2 Br py 20 -1.808776 1 Cd dxy
97 -1.747102 2 Br fxxy 32 -1.611362 1 Cd dxy
Vector 94 Occ=0.000000D+00 E= 2.153948D+00
MO Center= -1.0D+00, 6.1D-09, -1.6D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.343952 2 Br pz 59 3.646449 2 Br pz
27 2.750370 1 Cd dxz 61 -2.382648 2 Br py
113 -2.287285 2 Br fyyz 115 -2.290214 2 Br fzzz
65 -2.184533 2 Br pz 98 -2.071580 2 Br fxxz
21 -1.788952 1 Cd dxz 103 -1.687854 2 Br fyyz
Vector 95 Occ=0.000000D+00 E= 2.353595D+00
MO Center= -6.1D-01, -1.0D-07, -9.9D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.600406 1 Cd s 60 11.229883 2 Br px
57 6.408876 2 Br px 34 -4.981809 1 Cd dyy
36 -4.981584 1 Cd dzz 109 -4.038382 2 Br fxyy
111 -4.032080 2 Br fxzz 25 -3.891671 1 Cd dxx
63 -3.816597 2 Br px 106 -3.818156 2 Br fxxx
Vector 96 Occ=0.000000D+00 E= 2.359520D+00
MO Center= -1.2D+00, -1.4D-10, -8.9D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.084513 1 Cd fyyz 45 -1.130279 1 Cd fyzz
46 -0.693390 1 Cd fzzz 43 0.380671 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.359520D+00
MO Center= -1.2D+00, 7.2D-11, -3.3D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.082408 1 Cd fyzz 44 1.135983 1 Cd fyyz
43 -0.695499 1 Cd fyyy 46 -0.374969 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.360375D+00
MO Center= -1.2D+00, 1.6D-10, 4.8D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.731239 1 Cd fxyz 40 -1.372626 1 Cd fxyy
42 1.372200 1 Cd fxzz 100 -0.085906 2 Br fxyz
110 0.083548 2 Br fxyz 99 0.045092 2 Br fxyy
111 0.044306 2 Br fxzz 101 -0.041252 2 Br fxzz
109 -0.039663 2 Br fxyy
Vector 99 Occ=0.000000D+00 E= 2.360375D+00
MO Center= -1.2D+00, 4.0D-10, 1.7D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.744777 1 Cd fxyz 40 1.368659 1 Cd fxyy
42 -1.362516 1 Cd fxzz 5 0.105364 1 Cd s
60 0.095473 2 Br px 100 -0.086412 2 Br fxyz
110 0.084004 2 Br fxyz 111 -0.075219 2 Br fxzz
99 -0.070633 2 Br fxyy 57 0.054321 2 Br px
Vector 100 Occ=0.000000D+00 E= 2.373823D+00
MO Center= -1.2D+00, 9.5D-08, 3.6D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.274972 1 Cd fxxy 61 1.312273 2 Br py
39 0.854431 1 Cd fxxz 107 -0.841525 2 Br fxxy
58 0.767577 2 Br py 45 -0.571507 1 Cd fyzz
43 -0.563934 1 Cd fyyy 62 0.492862 2 Br pz
64 -0.480777 2 Br py 102 -0.410809 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.374691D+00
MO Center= -1.2D+00, -1.6D-08, 4.1D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.273494 1 Cd fxxz 62 1.464307 2 Br pz
108 -0.897650 2 Br fxxz 38 -0.853876 1 Cd fxxy
59 0.854437 2 Br pz 46 -0.567168 1 Cd fzzz
44 -0.560027 1 Cd fyyz 61 -0.549963 2 Br py
65 -0.530677 2 Br pz 103 -0.457312 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.465236D+00
MO Center= -8.6D-01, 8.8D-09, 8.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.336728 2 Br px 52 5.935610 2 Br s
57 4.198280 2 Br px 106 -3.056363 2 Br fxxx
63 -2.446441 2 Br px 99 -2.427026 2 Br fxyy
101 -2.437243 2 Br fxzz 51 -1.995315 2 Br s
87 -1.891072 2 Br dyy 89 -1.895900 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.525397D+00
MO Center= -1.3D+00, 2.1D-09, 2.2D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.191058 1 Cd s 4 17.053307 1 Cd s
3 -6.440131 1 Cd s 25 -6.135498 1 Cd dxx
52 6.104592 2 Br s 28 -5.878640 1 Cd dyy
30 -5.879001 1 Cd dzz 34 -5.749857 1 Cd dyy
36 -5.749644 1 Cd dzz 22 -5.416492 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 3.998908D+00
MO Center= 1.4D+00, 4.3D-09, 3.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.420430 2 Br px 51 7.232994 2 Br s
49 -6.400627 2 Br s 52 -5.661553 2 Br s
5 5.308863 1 Cd s 50 -4.938428 2 Br s
57 -3.956634 2 Br px 87 2.844061 2 Br dyy
89 2.844565 2 Br dzz 84 2.819852 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.087466D+00
MO Center= 1.7D+00, -4.4D-09, -1.7D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.587675 2 Br py 58 19.577582 2 Br py
62 13.742291 2 Br pz 97 -13.209472 2 Br fxxy
102 -13.181336 2 Br fyyy 104 -13.189173 2 Br fyzz
107 -9.063574 2 Br fxxy 112 -9.101218 2 Br fyyy
114 -9.096639 2 Br fyzz 64 -8.488463 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.125062D+00
MO Center= 1.7D+00, 5.2D-10, -1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.467549 2 Br pz 59 19.510035 2 Br pz
61 -13.697188 2 Br py 98 -13.169815 2 Br fxxz
103 -13.145841 2 Br fyyz 105 -13.153805 2 Br fzzz
108 -9.028405 2 Br fxxz 113 -9.063094 2 Br fyyz
115 -9.058311 2 Br fzzz 65 -8.449653 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.190407D+00
MO Center= 1.8D+00, 2.9D-10, 2.3D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.070745 2 Br px 57 22.040786 2 Br px
96 -14.610375 2 Br fxxx 99 -14.668109 2 Br fxyy
101 -14.680388 2 Br fxzz 106 -10.585341 2 Br fxxx
109 -10.474287 2 Br fxyy 111 -10.466692 2 Br fxzz
63 -9.742819 2 Br px 5 7.343586 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.170483D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193264 1 Cd fxxy 43 -2.188213 1 Cd fyyy
45 -2.188242 1 Cd fyzz 11 2.034266 1 Cd py
8 1.742506 1 Cd py 61 0.857612 2 Br py
39 -0.823742 1 Cd fxxz 44 -0.821807 1 Cd fyyz
46 -0.821861 1 Cd fzzz 14 -0.796175 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.171186D+00
MO Center= -1.2D+00, 2.4D-09, -6.3D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193266 1 Cd fxxz 44 -2.188211 1 Cd fyyz
46 -2.188241 1 Cd fzzz 12 2.034444 1 Cd pz
9 1.742419 1 Cd pz 62 0.864531 2 Br pz
38 0.823743 1 Cd fxxy 43 0.821839 1 Cd fyyy
45 0.821893 1 Cd fyzz 15 -0.796312 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.339665D+00
MO Center= -1.2D+00, 3.6D-10, 3.7D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.542223 1 Cd s 10 -2.519968 1 Cd px
34 -2.505886 1 Cd dyy 36 -2.505814 1 Cd dzz
52 2.452335 2 Br s 37 2.400862 1 Cd fxxx
40 2.374862 1 Cd fxyy 42 2.374920 1 Cd fxzz
31 -2.016861 1 Cd dxx 7 -1.790128 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.005668D+00
MO Center= 1.6D+00, -2.4D-10, -2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.030341 2 Br s 52 41.879116 2 Br s
49 35.718136 2 Br s 51 -20.770805 2 Br s
84 -18.500411 2 Br dxx 87 -18.486412 2 Br dyy
89 -18.483869 2 Br dzz 78 -13.231262 2 Br dxx
81 -13.241775 2 Br dyy 83 -13.244178 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.051129D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.656572 1 Cd s 19 -15.348276 1 Cd dxx
22 -15.381417 1 Cd dyy 24 -15.381417 1 Cd dzz
5 15.201720 1 Cd s 2 -13.793392 1 Cd s
25 -5.548466 1 Cd dxx 28 -5.444579 1 Cd dyy
30 -5.444587 1 Cd dzz 3 4.182357 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.969994D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.463285 1 Cd s 2 -13.882494 1 Cd s
5 10.612422 1 Cd s 19 -10.573565 1 Cd dxx
22 -10.587388 1 Cd dyy 24 -10.587386 1 Cd dzz
3 6.534031 1 Cd s 1 4.384914 1 Cd s
25 -3.431561 1 Cd dxx 28 -3.383112 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738769D+01
MO Center= 1.7D+00, 8.5D-14, 8.4D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.547501 2 Br s 72 -15.972639 2 Br dxx
75 -15.972419 2 Br dyy 77 -15.972422 2 Br dzz
48 15.302616 2 Br s 51 13.111262 2 Br s
50 5.217226 2 Br s 78 -4.088848 2 Br dxx
81 -4.090107 2 Br dyy 83 -4.090109 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190881D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.123886 1 Cd s 2 -6.035599 1 Cd s
19 -3.889471 1 Cd dxx 22 -3.894052 1 Cd dyy
24 -3.894052 1 Cd dzz 5 3.531708 1 Cd s
1 3.375927 1 Cd s 3 2.745249 1 Cd s
25 -1.184144 1 Cd dxx 28 -1.167920 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813131D+02
MO Center= 1.7D+00, -3.9D-16, -1.6D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000675 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209791D+01
MO Center= 1.7D+00, -4.4D-13, -1.7D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968759 2 Br s 49 -0.061509 2 Br s
52 -0.040552 2 Br s 50 -0.032495 2 Br s
72 0.030907 2 Br dxx 75 0.030962 2 Br dyy
77 0.030893 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601308D+01
MO Center= 1.7D+00, 1.9D-14, 7.0D-15, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936290 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.600977D+01
MO Center= 1.7D+00, 3.8D-13, 1.5D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000206 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600835D+01
MO Center= 1.7D+00, -1.1D-14, -7.4D-15, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936287 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.681178D+00
MO Center= 1.7D+00, -6.2D-12, -2.3D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938716 2 Br s 51 0.061878 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.558859D+00
MO Center= 1.7D+00, -1.9D-12, -6.8D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940699 2 Br py 59 0.353306 2 Br pz
61 0.057678 2 Br py 64 0.036005 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.547359D+00
MO Center= 1.7D+00, 3.4D-12, 3.1D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007237 2 Br px 60 0.065449 2 Br px
63 0.036577 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.542444D+00
MO Center= 1.7D+00, -1.4D-12, -2.2D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939548 2 Br pz 58 -0.352874 2 Br py
62 0.054903 2 Br pz 65 0.035788 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.227373D+00
MO Center= -1.2D+00, 8.2D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932419 1 Cd s 2 -0.736012 1 Cd s
4 0.422044 1 Cd s 1 0.205412 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.776730D+00
MO Center= -1.2D+00, -1.3D-08, -4.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823919 1 Cd py 9 0.309444 1 Cd pz
11 0.147527 1 Cd py 12 0.055407 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.776347D+00
MO Center= -1.2D+00, 2.4D-09, -6.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823969 1 Cd pz 8 -0.309463 1 Cd py
12 0.147495 1 Cd pz 11 -0.055395 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.775872D+00
MO Center= -1.2D+00, 4.4D-10, 5.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.880435 1 Cd px 10 0.156808 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.759272D+00
MO Center= 1.7D+00, 1.8D-12, 9.6D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.857416 2 Br dyz 75 0.794484 2 Br dyy
72 -0.608264 2 Br dxx 77 -0.185963 2 Br dzz
82 0.072992 2 Br dyz 81 0.065539 2 Br dyy
78 -0.054263 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.757729D+00
MO Center= 1.7D+00, 2.6D-12, 1.5D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.568169 2 Br dxy 74 0.588970 2 Br dxz
79 0.134132 2 Br dxy 80 0.050377 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.754293D+00
MO Center= 1.7D+00, 8.8D-13, 1.8D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.260995 2 Br dyz 75 -0.551380 2 Br dyy
77 0.551380 2 Br dzz 82 0.107752 2 Br dyz
81 -0.047116 2 Br dyy 83 0.047116 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.746347D+00
MO Center= 1.7D+00, 1.4D-12, 1.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.568017 2 Br dxz 73 -0.588913 2 Br dxy
80 0.134175 2 Br dxz 79 -0.050393 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.746031D+00
MO Center= 1.7D+00, 1.2D-12, 6.2D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.772428 2 Br dzz 72 0.751717 2 Br dxx
76 0.693668 2 Br dyz 83 -0.066975 2 Br dzz
78 0.063519 2 Br dxx 82 0.059199 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.166596D-01
MO Center= 1.6D+00, 2.6D-11, 4.4D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.643508 2 Br s 52 0.402606 2 Br s
51 0.285665 2 Br s 5 0.070571 1 Cd s
87 -0.047830 2 Br dyy 53 0.041950 2 Br s
89 -0.040244 2 Br dzz 49 -0.039874 2 Br s
95 -0.031416 2 Br dzz 93 -0.030250 2 Br dyy
Vector 20 Occ=1.000000D+00 E=-6.914495D-01
MO Center= -1.2D+00, 4.4D-10, 1.6D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.636964 1 Cd dxx 22 -0.371340 1 Cd dyy
25 0.359621 1 Cd dxx 24 -0.269805 1 Cd dzz
28 -0.214320 1 Cd dyy 30 -0.156435 1 Cd dzz
31 0.147393 1 Cd dxx 34 -0.092676 1 Cd dyy
23 -0.088794 1 Cd dyz 36 -0.068710 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.902564D-01
MO Center= -1.2D+00, -7.6D-09, -6.5D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.053314 1 Cd dxy 26 0.599617 1 Cd dxy
21 0.395601 1 Cd dxz 32 0.249497 1 Cd dxy
27 0.225203 1 Cd dxz 33 0.093706 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.899500D-01
MO Center= -1.2D+00, -9.9D-09, -3.6D-10, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.849108 1 Cd dyz 29 0.483997 1 Cd dyz
22 -0.371063 1 Cd dyy 24 0.371041 1 Cd dzz
28 -0.211508 1 Cd dyy 30 0.211496 1 Cd dzz
35 0.199873 1 Cd dyz 34 -0.087345 1 Cd dyy
36 0.087340 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.899285D-01
MO Center= -1.2D+00, 6.7D-09, -2.5D-10, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.736772 1 Cd dyz 24 -0.460089 1 Cd dzz
29 0.419962 1 Cd dyz 22 0.382926 1 Cd dyy
30 -0.262495 1 Cd dzz 28 0.218026 1 Cd dyy
35 0.173427 1 Cd dyz 36 -0.108828 1 Cd dzz
34 0.089607 1 Cd dyy 19 0.076762 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.897833D-01
MO Center= -1.2D+00, 8.0D-09, 4.6D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.053560 1 Cd dxz 27 0.599717 1 Cd dxz
20 -0.395694 1 Cd dxy 33 0.248767 1 Cd dxz
26 -0.225240 1 Cd dxy 32 -0.093431 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.182763D-01
MO Center= 1.1D+00, -3.9D-09, -4.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436020 1 Cd s 60 -0.333859 2 Br px
63 -0.322913 2 Br px 3 -0.199010 1 Cd s
66 -0.166409 2 Br px 4 -0.156760 1 Cd s
2 0.122618 1 Cd s 57 0.109253 2 Br px
19 -0.090455 1 Cd dxx 13 0.086831 1 Cd px
Vector 26 Occ=1.000000D+00 E=-4.860416D-01
MO Center= 1.6D+00, -3.7D-11, 8.7D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.388522 2 Br pz 65 0.348115 2 Br pz
68 0.217631 2 Br pz 61 -0.145921 2 Br py
64 -0.130744 2 Br py 59 -0.106014 2 Br pz
108 0.088104 2 Br fxxz 67 -0.081737 2 Br py
21 -0.065425 1 Cd dxz 115 0.061116 2 Br fzzz
Vector 27 Occ=0.000000D+00 E=-4.771786D-01
MO Center= 1.6D+00, 1.2D-10, 4.2D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.401179 2 Br py 64 0.350835 2 Br py
67 0.221917 2 Br py 62 0.150674 2 Br pz
65 0.131766 2 Br pz 58 -0.101602 2 Br py
107 0.089443 2 Br fxxy 68 0.083347 2 Br pz
20 -0.064818 1 Cd dxy 114 0.060159 2 Br fyzz
Vector 28 Occ=0.000000D+00 E=-4.003144D-01
MO Center= -8.9D-01, 1.2D-08, 1.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.038391 1 Cd s 3 -0.440050 1 Cd s
4 -0.332532 1 Cd s 6 0.298817 1 Cd s
2 0.261106 1 Cd s 63 0.194722 2 Br px
60 0.179452 2 Br px 66 0.113415 2 Br px
52 -0.096779 2 Br s 13 -0.072497 1 Cd px
Vector 29 Occ=0.000000D+00 E=-2.257931D-01
MO Center= -1.1D+00, -1.7D-08, -6.2D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.528476 1 Cd py 17 0.487104 1 Cd py
8 -0.247740 1 Cd py 15 0.198484 1 Cd pz
18 0.182946 1 Cd pz 91 -0.128069 2 Br dxy
9 -0.093046 1 Cd pz 64 -0.070691 2 Br py
61 -0.066584 2 Br py 85 -0.059014 2 Br dxy
Vector 30 Occ=0.000000D+00 E=-2.246541D-01
MO Center= -1.1D+00, 2.8D-09, -7.9D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.525528 1 Cd pz 18 0.487158 1 Cd pz
9 -0.247469 1 Cd pz 14 -0.197377 1 Cd py
17 -0.182966 1 Cd py 92 -0.130192 2 Br dxz
8 0.092944 1 Cd py 65 -0.069883 2 Br pz
86 -0.062386 2 Br dxz 62 -0.061095 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.933933D-01
MO Center= -9.2D-01, 2.1D-09, 2.3D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.628313 1 Cd px 13 0.566262 1 Cd px
53 0.291986 2 Br s 7 -0.257121 1 Cd px
50 -0.190349 2 Br s 52 -0.180072 2 Br s
51 -0.152276 2 Br s 66 0.147576 2 Br px
63 0.127247 2 Br px 6 0.121838 1 Cd s
Vector 32 Occ=0.000000D+00 E=-1.224206D-01
MO Center= 1.1D+00, -1.7D-09, 1.4D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.812453 2 Br s 5 -1.464471 1 Cd s
90 -0.649415 2 Br dxx 51 -0.500143 2 Br s
93 -0.459992 2 Br dyy 84 -0.457150 2 Br dxx
16 -0.418755 1 Cd px 95 -0.418114 2 Br dzz
52 0.412487 2 Br s 87 -0.309985 2 Br dyy
Vector 33 Occ=0.000000D+00 E=-7.980108D-02
MO Center= 2.6D+00, -5.2D-10, 4.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.345373 2 Br px 5 1.048657 1 Cd s
66 -0.519543 2 Br px 60 -0.444068 2 Br px
53 -0.420470 2 Br s 90 0.355679 2 Br dxx
111 0.188575 2 Br fxzz 109 0.187086 2 Br fxyy
34 -0.172654 1 Cd dyy 36 -0.171897 1 Cd dzz
Vector 34 Occ=0.000000D+00 E=-7.907881D-02
MO Center= 2.0D+00, 9.3D-10, -3.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.202349 2 Br pz 70 -0.451576 2 Br py
62 -0.437649 2 Br pz 68 -0.366659 2 Br pz
18 -0.237611 1 Cd pz 61 0.164373 2 Br py
15 -0.162265 1 Cd pz 59 -0.146479 2 Br pz
67 0.137709 2 Br py 113 0.133911 2 Br fyyz
Vector 35 Occ=0.000000D+00 E=-7.514839D-02
MO Center= 2.0D+00, 1.5D-09, 4.1D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.210718 2 Br py 61 -0.500326 2 Br py
71 0.454719 2 Br pz 67 -0.402492 2 Br py
17 -0.228291 1 Cd py 62 -0.187910 2 Br pz
58 -0.180659 2 Br py 14 -0.168705 1 Cd py
114 0.164412 2 Br fyzz 112 0.161986 2 Br fyyy
Vector 36 Occ=0.000000D+00 E=-3.500268D-02
MO Center= 1.6D+00, -1.1D-09, -4.8D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.146634 2 Br dyz 93 -0.501373 2 Br dyy
95 0.501375 2 Br dzz 82 0.174911 2 Br dyz
76 -0.150059 2 Br dyz 88 0.117647 2 Br dyz
35 0.110648 1 Cd dyz 110 -0.100631 2 Br fxyz
81 -0.076481 2 Br dyy 83 0.076481 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-3.086761D-02
MO Center= 1.5D+00, -1.8D-09, -1.1D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.998473 2 Br dyz 95 -0.644955 2 Br dzz
5 -0.614901 1 Cd s 93 0.496791 2 Br dyy
6 0.298493 1 Cd s 34 0.153367 1 Cd dyy
82 0.151291 2 Br dyz 52 0.141550 2 Br s
76 -0.129404 2 Br dyz 89 -0.110756 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-2.708319D-02
MO Center= 7.2D-01, -4.4D-09, 1.7D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.420590 2 Br dxz 18 0.563400 1 Cd pz
91 -0.533544 2 Br dxy 68 -0.357791 2 Br pz
17 -0.211602 1 Cd py 71 -0.210826 2 Br pz
113 0.211214 2 Br fyyz 115 0.210903 2 Br fzzz
80 0.207227 2 Br dxz 33 -0.205222 1 Cd dxz
Vector 39 Occ=0.000000D+00 E=-2.495138D-02
MO Center= 7.0D-01, 4.6D-08, 1.7D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.427040 2 Br dxy 17 0.576953 1 Cd py
92 0.535967 2 Br dxz 67 -0.368490 2 Br py
18 0.216692 1 Cd pz 112 0.217435 2 Br fyyy
32 -0.215017 1 Cd dxy 114 0.216087 2 Br fyzz
70 -0.211151 2 Br py 61 -0.209029 2 Br py
Vector 40 Occ=0.000000D+00 E=-1.136540D-02
MO Center= -8.9D-01, -2.7D-08, -2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.172341 1 Cd s 6 -2.880591 1 Cd s
53 1.150818 2 Br s 36 -0.849685 1 Cd dzz
31 -0.839926 1 Cd dxx 34 -0.835772 1 Cd dyy
52 -0.780856 2 Br s 69 -0.613822 2 Br px
25 -0.569483 1 Cd dxx 28 -0.570695 1 Cd dyy
Vector 41 Occ=0.000000D+00 E= 1.946773D-02
MO Center= -3.5D-01, 4.4D-09, 4.5D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.689771 1 Cd s 16 2.742950 1 Cd px
53 -2.293501 2 Br s 52 1.828004 2 Br s
69 1.777914 2 Br px 66 1.356598 2 Br px
90 -1.253271 2 Br dxx 109 -0.512082 2 Br fxyy
111 -0.513655 2 Br fxzz 13 -0.471378 1 Cd px
Vector 42 Occ=0.000000D+00 E= 5.041912D-02
MO Center= -9.9D-01, -6.1D-09, -2.2D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325607 1 Cd py 17 -1.269415 1 Cd py
67 0.762199 2 Br py 61 0.618935 2 Br py
15 0.497878 1 Cd pz 18 -0.476774 1 Cd pz
112 -0.441801 2 Br fyyy 114 -0.441656 2 Br fyzz
58 0.390727 2 Br py 107 -0.316631 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 5.057052D-02
MO Center= -1.0D+00, 6.1D-10, -1.5D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.322921 1 Cd pz 18 -1.268924 1 Cd pz
68 0.803688 2 Br pz 62 0.659875 2 Br pz
14 -0.496870 1 Cd py 17 0.476589 1 Cd py
113 -0.465455 2 Br fyyz 115 -0.465849 2 Br fzzz
59 0.413771 2 Br pz 108 -0.338770 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 8.762430D-02
MO Center= 1.2D+00, -5.2D-09, -5.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.485495 2 Br s 6 -3.520201 1 Cd s
93 -2.455923 2 Br dyy 95 -2.426426 2 Br dzz
69 -2.266278 2 Br px 52 2.163765 2 Br s
90 -1.421915 2 Br dxx 89 -1.231654 2 Br dzz
87 -1.215410 2 Br dyy 51 -1.201135 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.137121D-01
MO Center= 2.3D+00, 9.9D-10, 6.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.292952 2 Br s 52 2.895325 2 Br s
66 -2.570407 2 Br px 90 -1.933974 2 Br dxx
60 -1.915220 2 Br px 93 -1.476354 2 Br dyy
95 -1.474905 2 Br dzz 106 1.331101 2 Br fxxx
109 1.318443 2 Br fxyy 111 1.321140 2 Br fxzz
Vector 46 Occ=0.000000D+00 E= 1.343828D-01
MO Center= 1.7D+00, 2.0D-09, -5.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.491401 2 Br pz 62 2.503401 2 Br pz
108 -1.799148 2 Br fxxz 113 -1.774568 2 Br fyyz
115 -1.774510 2 Br fzzz 59 1.553859 2 Br pz
71 -1.499141 2 Br pz 67 -1.311282 2 Br py
65 -1.252297 2 Br pz 98 -0.996253 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 1.368175D-01
MO Center= 1.7D+00, -3.3D-09, -1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.488994 2 Br py 61 2.481028 2 Br py
107 -1.787171 2 Br fxxy 112 -1.772750 2 Br fyyy
114 -1.766647 2 Br fyzz 58 1.543659 2 Br py
70 -1.492989 2 Br py 68 1.310379 2 Br pz
64 -1.250462 2 Br py 97 -0.991394 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 1.915878D-01
MO Center= 5.5D-01, -2.1D-08, -2.1D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.909676 2 Br px 60 2.164849 2 Br px
106 -1.851535 2 Br fxxx 109 -1.689307 2 Br fxyy
111 -1.676231 2 Br fxzz 13 1.614886 1 Cd px
90 -1.558604 2 Br dxx 5 -1.389977 1 Cd s
57 1.301824 2 Br px 63 -1.089325 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.362636D-01
MO Center= -1.0D+00, 7.4D-11, -2.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.458716 1 Cd dyz 34 -0.638461 1 Cd dyy
36 0.638461 1 Cd dzz 29 -0.497743 1 Cd dyz
110 -0.404372 2 Br fxyz 23 -0.380235 1 Cd dyz
88 -0.291008 2 Br dyz 28 0.217856 1 Cd dyy
30 -0.217855 1 Cd dzz 109 0.176979 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.366214D-01
MO Center= -1.0D+00, -1.6D-10, 1.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.278889 1 Cd dyz 34 0.730789 1 Cd dyy
36 -0.730180 1 Cd dzz 29 -0.436205 1 Cd dyz
110 -0.351952 2 Br fxyz 23 -0.333203 1 Cd dyz
28 -0.250484 1 Cd dyy 30 0.247825 1 Cd dzz
88 -0.244648 2 Br dyz 111 0.216471 2 Br fxzz
Vector 51 Occ=0.000000D+00 E= 3.122383D-01
MO Center= -4.5D-01, 1.6D-10, -3.5D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.785779 1 Cd dxz 108 0.993200 2 Br fxxz
68 -0.821366 2 Br pz 32 -0.670699 1 Cd dxy
27 -0.550868 1 Cd dxz 21 -0.448520 1 Cd dxz
92 0.446655 2 Br dxz 62 -0.444024 2 Br pz
107 -0.373023 2 Br fxxy 86 0.340707 2 Br dxz
Vector 52 Occ=0.000000D+00 E= 3.128070D-01
MO Center= -4.6D-01, 1.7D-10, 4.4D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.795872 1 Cd dxy 107 0.992653 2 Br fxxy
67 -0.839027 2 Br py 33 0.674490 1 Cd dxz
26 -0.552870 1 Cd dxy 91 0.486736 2 Br dxy
20 -0.448690 1 Cd dxy 61 -0.448227 2 Br py
108 0.372819 2 Br fxxz 17 0.315289 1 Cd py
Vector 53 Occ=0.000000D+00 E= 3.701177D-01
MO Center= 1.6D+00, -2.3D-10, -7.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.640203 2 Br dyz 94 -1.425168 2 Br dyz
87 -0.717192 2 Br dyy 89 0.717182 2 Br dzz
93 0.623165 2 Br dyy 95 -0.623158 2 Br dzz
35 0.328920 1 Cd dyz 76 -0.260126 2 Br dyz
110 -0.218389 2 Br fxyz 34 -0.143823 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.716105D-01
MO Center= 1.0D+00, -2.5D-09, -2.5D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.216942 1 Cd s 53 -3.211931 2 Br s
52 2.060114 2 Br s 90 -1.951848 2 Br dxx
66 1.865875 2 Br px 16 1.811925 1 Cd px
69 1.318320 2 Br px 89 -1.098512 2 Br dzz
95 1.005731 2 Br dzz 31 0.992901 1 Cd dxx
Vector 55 Occ=0.000000D+00 E= 3.761178D-01
MO Center= 1.6D+00, 1.3D-09, -2.8D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.108732 2 Br dxz 86 2.068857 2 Br dxz
91 0.791993 2 Br dxy 85 -0.777017 2 Br dxy
108 -0.684021 2 Br fxxz 18 -0.371777 1 Cd pz
33 -0.360769 1 Cd dxz 62 0.311983 2 Br pz
74 -0.301781 2 Br dxz 107 0.256902 2 Br fxxy
Vector 56 Occ=0.000000D+00 E= 3.771996D-01
MO Center= 1.3D+00, -1.7D-09, 3.3D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.906878 1 Cd s 52 1.685352 2 Br s
53 -1.685821 2 Br s 90 -1.270803 2 Br dxx
88 -1.230268 2 Br dyz 87 -1.209613 2 Br dyy
66 1.181774 2 Br px 16 1.088497 1 Cd px
94 1.064368 2 Br dyz 93 0.839415 2 Br dyy
Vector 57 Occ=0.000000D+00 E= 3.804639D-01
MO Center= 1.6D+00, 1.0D-09, 3.9D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.093854 2 Br dxy 85 2.072774 2 Br dxy
92 -0.786405 2 Br dxz 86 0.778488 2 Br dxz
107 -0.685793 2 Br fxxy 17 -0.365131 1 Cd py
32 -0.339049 1 Cd dxy 61 0.330931 2 Br py
73 -0.304122 2 Br dxy 108 -0.257569 2 Br fxxz
Vector 58 Occ=0.000000D+00 E= 4.895737D-01
MO Center= 4.2D-01, 7.2D-09, 7.1D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.570423 2 Br s 5 -4.055287 1 Cd s
84 -2.266994 2 Br dxx 31 1.891096 1 Cd dxx
60 1.822180 2 Br px 66 1.669890 2 Br px
93 -1.635845 2 Br dyy 95 -1.589344 2 Br dzz
51 -1.545209 2 Br s 53 1.497991 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.401957D-01
MO Center= 1.6D+00, 4.5D-10, 2.1D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.129550 2 Br fxyz 109 -1.368443 2 Br fxyy
111 1.368444 2 Br fxzz 35 0.332077 1 Cd dyz
100 -0.332974 2 Br fxyz 34 -0.145206 1 Cd dyy
36 0.145206 1 Cd dzz 99 0.145597 2 Br fxyy
101 -0.145598 2 Br fxzz 23 -0.086265 1 Cd dyz
Vector 60 Occ=0.000000D+00 E= 5.424371D-01
MO Center= 1.7D+00, -6.6D-10, 2.2D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.269475 2 Br fyzz 113 1.198757 2 Br fyyz
112 -0.747945 2 Br fyyy 115 -0.422371 2 Br fzzz
104 -0.247032 2 Br fyzz 103 -0.136928 2 Br fyyz
102 0.084091 2 Br fyyy 105 0.040970 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.428801D-01
MO Center= 1.6D+00, 1.7D-09, 3.3D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.739378 2 Br fxyz 111 -1.647843 2 Br fxzz
109 1.484556 2 Br fxyy 100 -0.295001 2 Br fxyz
35 0.288620 1 Cd dyz 99 -0.195546 2 Br fxyy
52 0.190584 2 Br s 34 0.189082 1 Cd dyy
101 0.141780 2 Br fxzz 36 -0.140947 1 Cd dzz
Vector 62 Occ=0.000000D+00 E= 5.433365D-01
MO Center= 1.7D+00, -1.7D-09, -7.3D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.238066 2 Br fyyz 114 -1.279166 2 Br fyzz
115 -0.778012 2 Br fzzz 112 0.341240 2 Br fyyy
103 -0.256848 2 Br fyyz 104 0.110506 2 Br fyzz
105 0.074156 2 Br fzzz 61 0.073042 2 Br py
102 -0.067328 2 Br fyyy 67 0.065236 2 Br py
Vector 63 Occ=0.000000D+00 E= 6.427724D-01
MO Center= 1.1D+00, -2.7D-09, 7.6D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.234126 2 Br fxxz 62 -1.809655 2 Br pz
33 -1.286440 1 Cd dxz 107 -1.214678 2 Br fxxy
92 -1.018420 2 Br dxz 59 -0.943069 2 Br pz
61 0.679679 2 Br py 103 0.543558 2 Br fyyz
105 0.540618 2 Br fzzz 86 0.490815 2 Br dxz
Vector 64 Occ=0.000000D+00 E= 6.462659D-01
MO Center= 1.1D+00, 1.9D-08, 7.3D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.305221 2 Br fxxy 61 -1.945522 2 Br py
32 -1.272427 1 Cd dxy 108 1.241374 2 Br fxxz
58 -1.012463 2 Br py 91 -1.014574 2 Br dxy
62 -0.730693 2 Br pz 102 0.586519 2 Br fyyy
104 0.577811 2 Br fyzz 67 -0.520170 2 Br py
Vector 65 Occ=0.000000D+00 E= 6.859118D-01
MO Center= 1.8D+00, -3.5D-08, -3.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.968636 2 Br s 5 -7.582156 1 Cd s
51 -6.218108 2 Br s 53 5.679920 2 Br s
87 -4.818473 2 Br dyy 89 -4.837143 2 Br dzz
84 -4.689944 2 Br dxx 90 -4.576109 2 Br dxx
93 -4.261794 2 Br dyy 95 -4.248409 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 7.256058D-01
MO Center= 1.7D+00, -3.9D-09, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.365856 2 Br pz 113 -5.031328 2 Br fyyz
115 -5.021397 2 Br fzzz 59 4.912329 2 Br pz
68 4.385456 2 Br pz 108 -4.396124 2 Br fxxz
61 -3.517293 2 Br py 98 -2.695473 2 Br fxxz
103 -2.682612 2 Br fyyz 105 -2.684528 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 7.299421D-01
MO Center= 1.7D+00, 1.5D-08, 5.7D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.386039 2 Br py 112 -5.038632 2 Br fyyy
114 -5.013180 2 Br fyzz 58 4.924410 2 Br py
67 4.382086 2 Br py 107 -4.359309 2 Br fxxy
62 3.524866 2 Br pz 97 -2.709432 2 Br fxxy
102 -2.693797 2 Br fyyy 104 -2.695851 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 7.345916D-01
MO Center= 1.4D+00, 1.8D-08, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.019314 2 Br px 109 -5.632989 2 Br fxyy
111 -5.600943 2 Br fxzz 57 5.264677 2 Br px
106 -5.258898 2 Br fxxx 66 4.826704 2 Br px
99 -2.904984 2 Br fxyy 101 -2.910008 2 Br fxzz
96 -2.825359 2 Br fxxx 63 -2.712772 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.720445D-01
MO Center= -5.5D-02, 1.1D-08, 1.2D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.147154 2 Br s 4 3.278559 1 Cd s
6 -3.080904 1 Cd s 52 2.874811 2 Br s
66 -1.675179 2 Br px 93 -1.644523 2 Br dyy
95 -1.638106 2 Br dzz 109 1.597520 2 Br fxyy
111 1.568504 2 Br fxzz 51 -1.116908 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.965544D-01
MO Center= -1.5D-02, 7.9D-09, 8.0D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.491747 1 Cd s 4 -4.109501 1 Cd s
31 -4.077616 1 Cd dxx 66 -2.850989 2 Br px
90 2.115899 2 Br dxx 34 -2.092165 1 Cd dyy
36 -2.094427 1 Cd dzz 13 -1.920144 1 Cd px
109 1.878563 2 Br fxyy 111 1.856052 2 Br fxzz
Vector 71 Occ=0.000000D+00 E= 1.340265D+00
MO Center= 3.4D-01, 2.1D-08, 2.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.631772 1 Cd s 52 -45.904892 2 Br s
34 -16.602418 1 Cd dyy 36 -16.602319 1 Cd dzz
31 -16.489625 1 Cd dxx 51 13.575821 2 Br s
84 13.617193 2 Br dxx 87 13.171068 2 Br dyy
89 13.169885 2 Br dzz 28 -8.202326 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.560312D+00
MO Center= -4.5D-01, 8.3D-08, 8.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.387773 1 Cd s 52 44.329161 2 Br s
31 -17.069769 1 Cd dxx 34 -16.286247 1 Cd dyy
36 -16.286196 1 Cd dzz 51 -13.498362 2 Br s
87 -12.850790 2 Br dyy 89 -12.853769 2 Br dzz
84 -12.723795 2 Br dxx 53 8.348316 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.568891D+00
MO Center= -1.0D+00, -9.3D-08, -3.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.278510 1 Cd py 14 -1.470906 1 Cd py
8 -1.115482 1 Cd py 12 0.855741 1 Cd pz
61 -0.826639 2 Br py 97 0.725518 2 Br fxxy
15 -0.552429 1 Cd pz 79 -0.541423 2 Br dxy
17 0.530314 1 Cd py 85 0.507401 2 Br dxy
Vector 74 Occ=0.000000D+00 E= 1.569357D+00
MO Center= -1.0D+00, 1.6D-08, -4.0D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.272252 1 Cd pz 15 -1.465792 1 Cd pz
9 -1.112770 1 Cd pz 11 -0.853391 1 Cd py
62 -0.850315 2 Br pz 98 0.753098 2 Br fxxz
80 -0.555299 2 Br dxz 14 0.550508 1 Cd py
18 0.528233 1 Cd pz 86 0.520202 2 Br dxz
Vector 75 Occ=0.000000D+00 E= 1.664577D+00
MO Center= 1.6D+00, 1.1D-10, 1.5D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.052430 2 Br dyz 88 -2.030797 2 Br dyz
81 -0.897453 2 Br dyy 83 0.897454 2 Br dzz
87 0.887995 2 Br dyy 89 -0.887993 2 Br dzz
94 0.829689 2 Br dyz 76 -0.597027 2 Br dyz
93 -0.362791 2 Br dyy 95 0.362795 2 Br dzz
Vector 76 Occ=0.000000D+00 E= 1.668053D+00
MO Center= 1.6D+00, 1.8D-10, 1.8D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.794401 2 Br dyz 88 -1.775203 2 Br dyz
89 1.154289 2 Br dzz 83 -1.040313 2 Br dzz
81 1.011539 2 Br dyy 87 -0.875611 2 Br dyy
94 0.725251 2 Br dyz 76 -0.521880 2 Br dyz
5 -0.498064 1 Cd s 93 0.452694 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.678172D+00
MO Center= 1.4D+00, 8.9D-11, -3.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.482572 2 Br dxz 80 2.449079 2 Br dxz
92 1.067575 2 Br dxz 85 0.932428 2 Br dxy
79 -0.919848 2 Br dxy 74 -0.706807 2 Br dxz
12 0.637374 1 Cd pz 62 -0.549377 2 Br pz
108 0.549324 2 Br fxxz 98 -0.484755 2 Br fxxz
Vector 78 Occ=0.000000D+00 E= 1.679174D+00
MO Center= 1.4D+00, -5.9D-10, -1.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.491991 2 Br dxy 79 2.456496 2 Br dxy
91 1.073838 2 Br dxy 86 -0.935965 2 Br dxz
80 0.922634 2 Br dxz 73 -0.708785 2 Br dxy
11 0.619401 1 Cd py 61 -0.570030 2 Br py
107 0.538848 2 Br fxxy 97 -0.458978 2 Br fxxy
Vector 79 Occ=0.000000D+00 E= 1.715920D+00
MO Center= 1.7D+00, 4.9D-10, 1.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.214727 2 Br fxyz 110 -2.842841 2 Br fxyz
99 -1.843081 2 Br fxyy 101 1.842791 2 Br fxzz
109 1.242919 2 Br fxyy 111 -1.243209 2 Br fxzz
82 0.167384 2 Br dyz 88 -0.165549 2 Br dyz
29 -0.134252 1 Cd dyz 23 0.123697 1 Cd dyz
Vector 80 Occ=0.000000D+00 E= 1.716686D+00
MO Center= 1.2D+00, -6.1D-09, -6.8D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.085652 1 Cd s 52 15.163458 2 Br s
31 -6.289283 1 Cd dxx 34 -5.850213 1 Cd dyy
36 -5.847138 1 Cd dzz 60 -5.432043 2 Br px
87 -5.147442 2 Br dyy 89 -5.063626 2 Br dzz
51 -4.514979 2 Br s 57 -3.103838 2 Br px
Vector 81 Occ=0.000000D+00 E= 1.719625D+00
MO Center= 1.7D+00, 5.9D-10, 4.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.664791 2 Br fxyz 110 -2.468960 2 Br fxyz
5 -2.288203 1 Cd s 101 -2.298754 2 Br fxzz
99 1.891950 2 Br fxyy 109 -1.484749 2 Br fxyy
52 -1.401913 2 Br s 111 1.338517 2 Br fxzz
31 0.630779 1 Cd dxx 36 0.616783 1 Cd dzz
Vector 82 Occ=0.000000D+00 E= 1.723091D+00
MO Center= 1.7D+00, -4.7D-10, -3.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.040829 2 Br fyzz 114 -2.057099 2 Br fyzz
103 1.623219 2 Br fyyz 113 -1.056681 2 Br fyyz
102 -1.009100 2 Br fyyy 112 0.665436 2 Br fyyy
105 -0.553031 2 Br fzzz 115 0.406287 2 Br fzzz
98 0.091377 2 Br fxxz 62 -0.054144 2 Br pz
Vector 83 Occ=0.000000D+00 E= 1.723830D+00
MO Center= 1.7D+00, -8.3D-10, -4.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.012260 2 Br fyyz 113 -1.997503 2 Br fyyz
104 -1.669137 2 Br fyzz 114 1.195475 2 Br fyzz
105 -1.025107 2 Br fzzz 115 0.716721 2 Br fzzz
102 0.500366 2 Br fyyy 97 0.285715 2 Br fxxy
112 -0.263029 2 Br fyyy 107 -0.154899 2 Br fxxy
Vector 84 Occ=0.000000D+00 E= 1.771838D+00
MO Center= 1.7D+00, -2.2D-09, 6.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.983931 2 Br fxxz 108 -2.815180 2 Br fxxz
103 -1.196709 2 Br fyyz 62 1.185089 2 Br pz
105 -1.144394 2 Br fzzz 97 -1.120682 2 Br fxxy
107 1.057306 2 Br fxxy 86 -0.706502 2 Br dxz
59 0.682822 2 Br pz 80 0.598382 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 1.776562D+00
MO Center= 1.7D+00, 1.2D-08, 4.7D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.941145 2 Br fxxy 107 -2.859048 2 Br fxxy
61 1.337390 2 Br py 102 -1.237803 2 Br fyyy
98 1.104615 2 Br fxxz 108 -1.073779 2 Br fxxz
104 -1.062675 2 Br fyzz 58 0.773905 2 Br py
103 -0.692930 2 Br fyyz 85 -0.682429 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 1.876000D+00
MO Center= 1.5D+00, -1.7D-10, -1.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.421180 2 Br s 5 -4.638057 1 Cd s
99 -2.916677 2 Br fxyy 101 -2.828161 2 Br fxzz
60 2.446597 2 Br px 84 -1.995367 2 Br dxx
109 1.959125 2 Br fxyy 111 1.901600 2 Br fxzz
106 -1.867304 2 Br fxxx 51 -1.845828 2 Br s
Vector 87 Occ=0.000000D+00 E= 1.913846D+00
MO Center= 9.7D-02, -7.1D-08, -7.1D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.031055 1 Cd s 34 -14.517127 1 Cd dyy
36 -14.517143 1 Cd dzz 31 -13.739385 1 Cd dxx
60 -12.010250 2 Br px 52 11.874309 2 Br s
25 -7.369964 1 Cd dxx 28 -7.347924 1 Cd dyy
30 -7.348716 1 Cd dzz 57 -6.889020 2 Br px
Vector 88 Occ=0.000000D+00 E= 2.028799D+00
MO Center= 1.4D+00, 1.8D-09, -3.7D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.548591 2 Br pz 59 13.502621 2 Br pz
61 -8.850053 2 Br py 65 -7.916286 2 Br pz
113 -7.590574 2 Br fyyz 115 -7.584589 2 Br fzzz
108 -7.492953 2 Br fxxz 98 -6.747579 2 Br fxxz
103 -6.556504 2 Br fyyz 105 -6.568217 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.031263D+00
MO Center= 1.4D+00, -9.3D-09, -3.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.434294 2 Br py 58 13.438486 2 Br py
62 8.807112 2 Br pz 64 -7.882316 2 Br py
112 -7.561149 2 Br fyyy 114 -7.545506 2 Br fyzz
107 -7.445817 2 Br fxxy 97 -6.736443 2 Br fxxy
102 -6.513655 2 Br fyyy 104 -6.541898 2 Br fyzz
Vector 90 Occ=0.000000D+00 E= 2.075965D+00
MO Center= 3.1D-01, 8.6D-08, 8.6D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.758888 1 Cd s 60 18.821677 2 Br px
52 11.135029 2 Br s 57 10.821452 2 Br px
31 -8.657674 1 Cd dxx 34 -8.145063 1 Cd dyy
36 -8.174362 1 Cd dzz 109 -6.979354 2 Br fxyy
111 -6.979027 2 Br fxzz 63 -6.470991 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.085518D+00
MO Center= -1.2D+00, -1.2D-09, -2.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.182918 1 Cd dyz 23 -1.481193 1 Cd dyz
35 -1.052455 1 Cd dyz 28 -0.957378 1 Cd dyy
30 0.957795 1 Cd dzz 22 0.649807 1 Cd dyy
24 -0.649712 1 Cd dzz 34 0.462051 1 Cd dyy
36 -0.461317 1 Cd dzz 110 -0.429007 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.085564D+00
MO Center= -1.2D+00, -1.2D-09, -8.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.914314 1 Cd dyz 23 -1.298903 1 Cd dyz
30 -1.217534 1 Cd dzz 28 0.964397 1 Cd dyy
35 -0.923046 1 Cd dyz 5 0.867732 1 Cd s
22 -0.769310 1 Cd dyy 34 -0.748784 1 Cd dyy
24 0.711177 1 Cd dzz 60 0.531483 2 Br px
Vector 93 Occ=0.000000D+00 E= 2.168647D+00
MO Center= -1.0D+00, -3.4D-08, -1.3D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.136350 2 Br py 58 3.527600 2 Br py
26 2.756500 1 Cd dxy 62 2.304421 2 Br pz
112 -2.222864 2 Br fyyy 114 -2.219678 2 Br fyzz
64 -2.115209 2 Br py 97 -2.016060 2 Br fxxy
20 -1.789254 1 Cd dxy 102 -1.621565 2 Br fyyy
Vector 94 Occ=0.000000D+00 E= 2.169089D+00
MO Center= -1.0D+00, 5.5D-09, -1.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.994425 2 Br pz 59 3.446099 2 Br pz
27 2.761193 1 Cd dxz 61 -2.251077 2 Br py
113 -2.174506 2 Br fyyz 115 -2.173382 2 Br fzzz
65 -2.066774 2 Br pz 98 -1.969949 2 Br fxxz
21 -1.792324 1 Cd dxz 33 -1.602791 1 Cd dxz
Vector 95 Occ=0.000000D+00 E= 2.361013D+00
MO Center= -1.2D+00, 2.3D-11, -1.9D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.060795 1 Cd fyyz 45 -1.172488 1 Cd fyzz
46 -0.685332 1 Cd fzzz 43 0.395441 1 Cd fyyy
Vector 96 Occ=0.000000D+00 E= 2.361013D+00
MO Center= -1.2D+00, -1.6D-10, 3.4D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.058419 1 Cd fyzz 44 1.179352 1 Cd fyyz
43 -0.687710 1 Cd fyyy 46 -0.388577 1 Cd fzzz
Vector 97 Occ=0.000000D+00 E= 2.362251D+00
MO Center= -1.2D+00, 2.5D-10, 5.6D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.889844 1 Cd fxyz 40 -1.288551 1 Cd fxyy
42 1.288485 1 Cd fxzz 100 -0.095527 2 Br fxyz
110 0.091766 2 Br fxyz 101 -0.042996 2 Br fxzz
99 0.042200 2 Br fxyy 109 -0.041420 2 Br fxyy
111 0.040418 2 Br fxzz 29 -0.026631 1 Cd dyz
Vector 98 Occ=0.000000D+00 E= 2.362252D+00
MO Center= -1.2D+00, 6.6D-10, 1.4D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.576797 1 Cd fxyz 40 1.448177 1 Cd fxyy
42 -1.441389 1 Cd fxzz 5 -0.220280 1 Cd s
60 -0.138147 2 Br px 109 0.097531 2 Br fxyy
101 0.088921 2 Br fxzz 100 -0.085617 2 Br fxyz
110 0.082105 2 Br fxyz 57 -0.078757 2 Br px
Vector 99 Occ=0.000000D+00 E= 2.367256D+00
MO Center= -6.2D-01, -2.0D-07, -2.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.711972 1 Cd s 60 11.151603 2 Br px
57 6.365169 2 Br px 34 -5.015384 1 Cd dyy
36 -5.016133 1 Cd dzz 109 -4.002462 2 Br fxyy
111 -4.004307 2 Br fxzz 25 -3.912717 1 Cd dxx
63 -3.792223 2 Br px 106 -3.791424 2 Br fxxx
Vector 100 Occ=0.000000D+00 E= 2.376737D+00
MO Center= -1.2D+00, 2.1D-07, 8.0D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.270782 1 Cd fxxy 61 1.458602 2 Br py
107 -0.903464 2 Br fxxy 39 0.852829 1 Cd fxxz
58 0.851371 2 Br py 45 -0.571849 1 Cd fyzz
43 -0.562965 1 Cd fyyy 62 0.547804 2 Br pz
64 -0.528982 2 Br py 102 -0.458330 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.377031D+00
MO Center= -1.2D+00, -3.5D-08, 9.3D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.270930 1 Cd fxxz 62 1.470539 2 Br pz
108 -0.905388 2 Br fxxz 59 0.857803 2 Br pz
38 -0.852885 1 Cd fxxy 46 -0.567385 1 Cd fzzz
44 -0.558647 1 Cd fyyz 61 -0.552283 2 Br py
65 -0.531898 2 Br pz 103 -0.462125 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.469631D+00
MO Center= -8.5D-01, 9.6D-09, 9.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.487175 2 Br px 52 6.061286 2 Br s
57 4.285460 2 Br px 106 -3.115815 2 Br fxxx
63 -2.498267 2 Br px 99 -2.486621 2 Br fxyy
101 -2.486766 2 Br fxzz 51 -2.026235 2 Br s
87 -1.932888 2 Br dyy 89 -1.931502 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.542029D+00
MO Center= -1.3D+00, 2.2D-09, 2.2D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.159801 1 Cd s 4 17.038295 1 Cd s
3 -6.445239 1 Cd s 25 -6.132415 1 Cd dxx
52 6.074726 2 Br s 28 -5.875405 1 Cd dyy
30 -5.875741 1 Cd dzz 34 -5.741252 1 Cd dyy
36 -5.741061 1 Cd dzz 22 -5.405587 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 4.020371D+00
MO Center= 1.4D+00, 3.1D-09, 3.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.584917 2 Br px 51 7.284283 2 Br s
49 -6.430173 2 Br s 52 -5.814823 2 Br s
5 5.187228 1 Cd s 50 -4.983165 2 Br s
57 -4.045058 2 Br px 87 2.896965 2 Br dyy
89 2.893167 2 Br dzz 84 2.868753 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.135687D+00
MO Center= 1.7D+00, 5.5D-10, -1.5D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.442248 2 Br pz 59 19.496271 2 Br pz
61 -13.696929 2 Br py 98 -13.160968 2 Br fxxz
103 -13.147689 2 Br fyyz 105 -13.144444 2 Br fzzz
108 -9.021722 2 Br fxxz 113 -9.049355 2 Br fyyz
115 -9.051465 2 Br fzzz 65 -8.442474 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.137966D+00
MO Center= 1.7D+00, -3.1D-09, -1.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.476354 2 Br py 58 19.517175 2 Br py
62 13.709752 2 Br pz 97 -13.165789 2 Br fxxy
102 -13.158164 2 Br fyyy 104 -13.151941 2 Br fyzz
107 -9.034013 2 Br fxxy 112 -9.058484 2 Br fyyy
114 -9.062078 2 Br fyzz 64 -8.456566 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.207874D+00
MO Center= 1.8D+00, 1.9D-10, 2.0D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.012425 2 Br px 57 22.009515 2 Br px
99 -14.664892 2 Br fxyy 96 -14.587501 2 Br fxxx
101 -14.659094 2 Br fxzz 106 -10.572244 2 Br fxxx
109 -10.446006 2 Br fxyy 111 -10.449870 2 Br fxzz
63 -9.727916 2 Br px 5 7.367836 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.180137D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193855 1 Cd fxxy 43 -2.188395 1 Cd fyyy
45 -2.188427 1 Cd fyzz 11 2.037969 1 Cd py
8 1.740685 1 Cd py 61 0.862798 2 Br py
39 -0.823964 1 Cd fxxz 44 -0.821873 1 Cd fyyz
46 -0.821931 1 Cd fzzz 14 -0.797452 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.180682D+00
MO Center= -1.2D+00, 2.4D-09, -6.2D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193841 1 Cd fxxz 44 -2.188395 1 Cd fyyz
46 -2.188427 1 Cd fzzz 12 2.038095 1 Cd pz
9 1.740614 1 Cd pz 62 0.861304 2 Br pz
38 0.823959 1 Cd fxxy 43 0.821908 1 Cd fyyy
45 0.821967 1 Cd fyzz 15 -0.797505 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.348619D+00
MO Center= -1.2D+00, 3.6D-10, 3.6D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.557733 1 Cd s 10 -2.523883 1 Cd px
34 -2.511253 1 Cd dyy 36 -2.511198 1 Cd dzz
52 2.428582 2 Br s 37 2.401418 1 Cd fxxx
40 2.375018 1 Cd fxyy 42 2.375063 1 Cd fxzz
31 -2.022142 1 Cd dxx 7 -1.788264 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.032322D+00
MO Center= 1.6D+00, -2.4D-10, -2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.022487 2 Br s 52 41.866006 2 Br s
49 35.710944 2 Br s 51 -20.761859 2 Br s
84 -18.496228 2 Br dxx 87 -18.477663 2 Br dyy
89 -18.478895 2 Br dzz 78 -13.230226 2 Br dxx
81 -13.244607 2 Br dyy 83 -13.243331 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.052081D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.670031 1 Cd s 19 -15.350844 1 Cd dxx
22 -15.383815 1 Cd dyy 24 -15.383821 1 Cd dzz
5 15.200463 1 Cd s 2 -13.794170 1 Cd s
25 -5.550015 1 Cd dxx 28 -5.446271 1 Cd dyy
30 -5.446268 1 Cd dzz 3 4.177271 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.970404D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.466929 1 Cd s 2 -13.883655 1 Cd s
5 10.614560 1 Cd s 19 -10.574983 1 Cd dxx
22 -10.588804 1 Cd dyy 24 -10.588803 1 Cd dzz
3 6.533990 1 Cd s 1 4.385139 1 Cd s
25 -3.432233 1 Cd dxx 28 -3.383770 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.739092D+01
MO Center= 1.7D+00, 8.6D-14, 8.5D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.546763 2 Br s 72 -15.972618 2 Br dxx
75 -15.972414 2 Br dyy 77 -15.972400 2 Br dzz
48 15.302450 2 Br s 51 13.111646 2 Br s
50 5.216221 2 Br s 78 -4.088507 2 Br dxx
81 -4.089731 2 Br dyy 83 -4.089772 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190895D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.124535 1 Cd s 2 -6.035874 1 Cd s
19 -3.889739 1 Cd dxx 22 -3.894321 1 Cd dyy
24 -3.894321 1 Cd dzz 5 3.532054 1 Cd s
1 3.376000 1 Cd s 3 2.745304 1 Cd s
25 -1.184256 1 Cd dxx 28 -1.168029 1 Cd dyy
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 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 29 30
overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 37 36 39 38 40
overlap 0.997 0.988 0.998 0.995 1.000 0.903 0.999 0.999 0.998 0.902
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.985 1.000 0.997 0.991 0.994 0.998 0.999 0.995 1.000 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 56 53 57 54 55 58 60 62
overlap 0.993 0.999 0.973 0.999 0.993 0.979 1.000 0.991 0.998 0.996
alpha 61 62 63 64 65 66 67 68 69 70
beta 59 61 64 63 65 67 66 68 69 70
overlap 1.000 0.994 0.997 0.998 0.996 0.997 0.999 0.995 0.998 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 83 82
overlap 1.000 0.999 0.997 1.000 0.966 0.999 0.995 0.947 0.965 0.938
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 79 80 85 84 86 87 89 88 90
overlap 0.973 0.999 0.951 0.968 0.990 0.991 0.999 0.999 1.000 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 99 95 96 97 98 100
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.998 0.998 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
center of mass
--------------
x = -0.10118868 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1411.682513701292 0.000000000000
0.000000000000 0.000000000000 1411.682513701292
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.599696 -31.919266 -30.672045 61.991615
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 -16.832841 -245.801291 -223.461561 452.430011
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 -24.372315 -14.819351 -9.552965 0.000000
2 0 1 1 0.595096 -0.079956 0.675052 0.000000
2 0 0 2 -25.733289 -14.636493 -11.096796 0.000000
Line search:
step= 1.00 grad=-3.0D-08 hess=-6.9D-10 energy= -2741.255242 mode=accept
new step= 1.00 predicted energy= -2741.255242
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cd 48.0000 -1.24979076 0.00000000 0.00000000
2 Br 35.0000 1.65143908 0.00000000 0.00000000
Atomic Mass
-----------
Cd 113.903600
Br 79.916500
Effective nuclear repulsion energy (a.u.) 306.4279038790
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.1377231531 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Time after variat. SCF: 204.9
Time prior to 1st pass: 205.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240128
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.5,diis 1 -2741.2552424570 -2.87D+03 4.44D-07 9.11D-10 207.2
3.60D-07 1.05D-09
d= 0,ls=0.5,diis 2 -2741.2552424588 -1.83D-09 3.12D-07 4.96D-10 209.3
2.64D-07 5.59D-10
Total DFT energy = -2741.255242459783
One electron energy = -4119.754593423530
Coulomb energy = 1356.868364231872
Exchange-Corr. energy = -106.047306551042
Nuclear repulsion energy = 127.678293282916
Numeric. integr. density = 53.999999924393
Total iterative time = 6.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813157D+02
MO Center= 1.7D+00, -4.5D-16, -1.9D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000677 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209923D+01
MO Center= 1.7D+00, -5.3D-13, -2.1D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968911 2 Br s 49 -0.061196 2 Br s
52 -0.040517 2 Br s 50 -0.032369 2 Br s
72 0.030766 2 Br dxx 75 0.030844 2 Br dyy
77 0.030749 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601733D+01
MO Center= 1.7D+00, 1.1D-13, 4.1D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936287 2 Br py 56 0.351649 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.601162D+01
MO Center= 1.7D+00, 3.7D-13, 1.7D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000204 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600947D+01
MO Center= 1.7D+00, -8.2D-15, -2.5D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936286 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.684756D+00
MO Center= 1.7D+00, -7.8D-12, -2.9D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938191 2 Br s 51 0.062730 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.566184D+00
MO Center= 1.7D+00, -1.8D-12, -6.8D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940511 2 Br py 59 0.353235 2 Br pz
61 0.058536 2 Br py 64 0.036846 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.550306D+00
MO Center= 1.7D+00, 3.4D-12, 3.1D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007342 2 Br px 60 0.066113 2 Br px
63 0.036801 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.544244D+00
MO Center= 1.7D+00, -2.1D-12, -2.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939487 2 Br pz 58 -0.352851 2 Br py
62 0.055053 2 Br pz 65 0.035974 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.228684D+00
MO Center= -1.3D+00, 8.3D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934271 1 Cd s 2 -0.737929 1 Cd s
4 0.425858 1 Cd s 1 0.205817 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.778874D+00
MO Center= -1.2D+00, -1.3D-08, -4.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823388 1 Cd py 9 0.309245 1 Cd pz
11 0.149712 1 Cd py 12 0.056228 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.778368D+00
MO Center= -1.2D+00, 2.4D-09, -5.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823415 1 Cd pz 8 -0.309255 1 Cd py
12 0.149695 1 Cd pz 11 -0.056222 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.777416D+00
MO Center= -1.2D+00, 3.4D-10, 3.8D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.879180 1 Cd px 10 0.159451 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.767670D+00
MO Center= 1.7D+00, 1.8D-12, 9.6D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.870714 2 Br dyz 75 0.793206 2 Br dyy
72 -0.590670 2 Br dxx 77 -0.202448 2 Br dzz
82 0.078053 2 Br dyz 81 0.071032 2 Br dyy
78 -0.053018 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.764873D+00
MO Center= 1.7D+00, 2.1D-12, 1.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.565812 2 Br dxy 74 0.588085 2 Br dxz
79 0.139555 2 Br dxy 80 0.052414 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.760320D+00
MO Center= 1.7D+00, 6.6D-13, 1.0D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.259407 2 Br dyz 75 -0.550685 2 Br dyy
77 0.550685 2 Br dzz 82 0.111407 2 Br dyz
81 -0.048714 2 Br dyy 83 0.048714 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.748394D+00
MO Center= 1.7D+00, 1.1D-12, 9.1D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567359 2 Br dxz 73 -0.588666 2 Br dxy
80 0.135718 2 Br dxz 79 -0.050973 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.748046D+00
MO Center= 1.7D+00, 9.7D-13, 5.4D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.764577 2 Br dxx 77 -0.767847 2 Br dzz
76 0.674362 2 Br dyz 83 -0.066632 2 Br dzz
78 0.066048 2 Br dxx 82 0.058411 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.568636D-01
MO Center= 1.6D+00, 1.6D-11, 3.8D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.636102 2 Br s 52 0.406891 2 Br s
51 0.270331 2 Br s 5 0.081089 1 Cd s
53 0.052755 2 Br s 89 -0.050321 2 Br dzz
84 -0.039139 2 Br dxx 49 -0.038515 2 Br s
93 -0.037446 2 Br dyy 95 -0.037143 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-6.992282D-01
MO Center= -1.2D+00, 1.1D-10, -1.0D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.632353 1 Cd dxx 25 0.362947 1 Cd dxx
22 -0.359554 1 Cd dyy 24 -0.276612 1 Cd dzz
28 -0.207696 1 Cd dyy 31 0.162592 1 Cd dxx
30 -0.159949 1 Cd dzz 34 -0.091717 1 Cd dyy
23 -0.072534 1 Cd dyz 36 -0.070808 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.980757D-01
MO Center= -1.2D+00, -4.1D-09, -2.5D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.042861 1 Cd dxy 26 0.600201 1 Cd dxy
21 0.391675 1 Cd dxz 32 0.264554 1 Cd dxy
27 0.225422 1 Cd dxz 33 0.099361 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.974730D-01
MO Center= -1.2D+00, -4.1D-09, -8.4D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.841802 1 Cd dyz 29 0.484352 1 Cd dyz
22 -0.367799 1 Cd dyy 24 0.367775 1 Cd dzz
28 -0.211622 1 Cd dyy 30 0.211609 1 Cd dzz
35 0.211875 1 Cd dyz 34 -0.092572 1 Cd dyy
36 0.092567 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.974565D-01
MO Center= -1.2D+00, 2.1D-09, 4.5D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.731987 1 Cd dyz 24 -0.450250 1 Cd dzz
29 0.421165 1 Cd dyz 22 0.387453 1 Cd dyy
30 -0.259164 1 Cd dzz 28 0.222827 1 Cd dyy
35 0.184235 1 Cd dyz 36 -0.113548 1 Cd dzz
34 0.097295 1 Cd dyy 19 0.062622 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.973239D-01
MO Center= -1.2D+00, 4.1D-09, 1.0D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.043943 1 Cd dxz 27 0.600785 1 Cd dxz
20 -0.392082 1 Cd dxy 33 0.264103 1 Cd dxz
26 -0.225641 1 Cd dxy 32 -0.099191 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.504155D-01
MO Center= 1.6D+00, -2.5D-10, -9.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.368300 2 Br py 64 0.362661 2 Br py
67 0.181793 2 Br py 62 0.138326 2 Br pz
65 0.136207 2 Br pz 58 -0.123431 2 Br py
107 0.083559 2 Br fxxy 102 0.076679 2 Br fyyy
20 -0.074218 1 Cd dxy 112 0.074123 2 Br fyyy
Vector 26 Occ=1.000000D+00 E=-5.405799D-01
MO Center= 1.1D+00, -3.0D-09, -3.1D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.484989 1 Cd s 63 -0.332264 2 Br px
60 -0.323170 2 Br px 3 -0.193652 1 Cd s
4 -0.177121 1 Cd s 66 -0.155391 2 Br px
2 0.121611 1 Cd s 57 0.119797 2 Br px
19 -0.090888 1 Cd dxx 106 -0.085358 2 Br fxxx
Vector 27 Occ=1.000000D+00 E=-5.021624D-01
MO Center= 1.6D+00, -4.2D-11, 7.4D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.380932 2 Br pz 65 0.351885 2 Br pz
68 0.207043 2 Br pz 61 -0.143069 2 Br py
64 -0.132161 2 Br py 59 -0.111536 2 Br pz
108 0.085948 2 Br fxxz 67 -0.077761 2 Br py
113 0.072953 2 Br fyyz 103 0.068127 2 Br fyyz
Vector 28 Occ=1.000000D+00 E=-4.303947D-01
MO Center= -9.7D-01, 1.8D-08, 1.8D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.190633 1 Cd s 3 -0.437489 1 Cd s
4 -0.383861 1 Cd s 6 0.270892 1 Cd s
2 0.262443 1 Cd s 63 0.189883 2 Br px
60 0.162525 2 Br px 31 -0.102470 1 Cd dxx
36 -0.102366 1 Cd dzz 66 0.102637 2 Br px
Vector 29 Occ=0.000000D+00 E=-2.520357D-01
MO Center= -1.1D+00, -2.3D-08, -7.8D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.540865 1 Cd py 17 0.488271 1 Cd py
8 -0.249872 1 Cd py 15 0.203137 1 Cd pz
18 0.183384 1 Cd pz 91 -0.097957 2 Br dxy
9 -0.093847 1 Cd pz 85 -0.075248 2 Br dxy
64 -0.060544 2 Br py 11 -0.053400 1 Cd py
Vector 30 Occ=0.000000D+00 E=-2.487744D-01
MO Center= -1.2D+00, 5.2D-09, -1.0D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.544882 1 Cd pz 18 0.496711 1 Cd pz
9 -0.251277 1 Cd pz 14 -0.204646 1 Cd py
17 -0.186554 1 Cd py 8 0.094374 1 Cd py
92 -0.076932 2 Br dxz 62 -0.067582 2 Br pz
86 -0.064767 2 Br dxz 65 -0.058921 2 Br pz
Vector 31 Occ=0.000000D+00 E=-2.192206D-01
MO Center= -1.1D+00, 4.0D-09, 3.7D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.697424 1 Cd px 13 0.589928 1 Cd px
7 -0.260476 1 Cd px 66 0.227247 2 Br px
6 0.192217 1 Cd s 52 -0.167618 2 Br s
50 -0.164970 2 Br s 60 0.149680 2 Br px
51 -0.125315 2 Br s 63 0.111950 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.380297D-01
MO Center= 1.1D+00, 5.0D-09, 5.2D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.637616 2 Br s 5 -1.547259 1 Cd s
90 -0.605234 2 Br dxx 51 -0.472074 2 Br s
95 -0.427951 2 Br dzz 84 -0.420254 2 Br dxx
16 -0.385977 1 Cd px 93 -0.326480 2 Br dyy
52 0.317998 2 Br s 69 -0.314444 2 Br px
Vector 33 Occ=0.000000D+00 E=-9.112441D-02
MO Center= 2.0D+00, -5.6D-08, -2.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.138633 2 Br py 71 0.427647 2 Br pz
61 -0.345648 2 Br py 67 -0.237821 2 Br py
17 -0.204167 1 Cd py 14 -0.171662 1 Cd py
62 -0.129819 2 Br pz 91 0.128529 2 Br dxy
85 0.110912 2 Br dxy 58 -0.093574 2 Br py
Vector 34 Occ=0.000000D+00 E=-8.991158D-02
MO Center= 2.5D+00, 5.4D-08, 2.1D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.321181 1 Cd s 69 1.191962 2 Br px
66 -0.601527 2 Br px 60 -0.470518 2 Br px
90 0.395537 2 Br dxx 6 -0.285827 1 Cd s
16 -0.253626 1 Cd px 52 -0.238359 2 Br s
109 0.232418 2 Br fxyy 111 0.218794 2 Br fxzz
Vector 35 Occ=0.000000D+00 E=-8.375236D-02
MO Center= 2.0D+00, -9.9D-10, -1.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.187321 2 Br pz 70 -0.445933 2 Br py
62 -0.411608 2 Br pz 68 -0.341469 2 Br pz
18 -0.206579 1 Cd pz 15 -0.179471 1 Cd pz
61 0.154591 2 Br py 59 -0.131204 2 Br pz
67 0.128248 2 Br py 113 0.125357 2 Br fyyz
Vector 36 Occ=0.000000D+00 E=-5.757180D-02
MO Center= 1.3D+00, 2.0D-08, 8.1D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.523817 1 Cd s 94 0.901082 2 Br dyz
93 0.711718 2 Br dyy 6 -0.581208 1 Cd s
95 -0.318667 2 Br dzz 53 -0.313813 2 Br s
36 -0.297070 1 Cd dzz 52 -0.251497 2 Br s
31 -0.246814 1 Cd dxx 87 0.216057 2 Br dyy
Vector 37 Occ=0.000000D+00 E=-5.687530D-02
MO Center= 1.6D+00, 3.4D-09, -1.4D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.089406 2 Br dyz 93 -0.476348 2 Br dyy
95 0.476348 2 Br dzz 88 0.184417 2 Br dyz
82 0.183027 2 Br dyz 76 -0.163239 2 Br dyz
35 0.105785 1 Cd dyz 110 -0.097719 2 Br fxyz
87 -0.080638 2 Br dyy 89 0.080637 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-5.331419D-02
MO Center= 7.5D-01, 1.2D-08, 7.4D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.354347 2 Br dxy 17 0.555032 1 Cd py
92 0.508663 2 Br dxz 67 -0.352427 2 Br py
85 0.243970 2 Br dxy 70 -0.224334 2 Br py
79 0.219100 2 Br dxy 18 0.208458 1 Cd pz
61 -0.209130 2 Br py 114 0.207628 2 Br fyzz
Vector 39 Occ=0.000000D+00 E=-3.771595D-02
MO Center= 7.0D-01, -2.1D-06, 5.7D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.397699 2 Br dxz 18 0.607051 1 Cd pz
91 -0.524945 2 Br dxy 68 -0.381933 2 Br pz
62 -0.248902 2 Br pz 115 0.230547 2 Br fzzz
17 -0.227995 1 Cd py 33 -0.228983 1 Cd dxz
113 0.228384 2 Br fyyz 80 0.210073 2 Br dxz
Vector 40 Occ=0.000000D+00 E=-3.769322D-02
MO Center= -9.0D-01, 2.1D-06, -5.7D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.465615 1 Cd s 6 -2.251995 1 Cd s
53 1.002904 2 Br s 34 -0.752452 1 Cd dyy
36 -0.714297 1 Cd dzz 31 -0.707630 1 Cd dxx
13 -0.584072 1 Cd px 30 -0.505824 1 Cd dzz
25 -0.494333 1 Cd dxx 69 -0.490385 2 Br px
Vector 41 Occ=0.000000D+00 E=-1.029158D-03
MO Center= -1.1D-01, 1.0D-08, 5.2D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.006519 1 Cd s 16 2.744022 1 Cd px
53 -2.363276 2 Br s 52 1.882448 2 Br s
69 1.775750 2 Br px 66 1.636326 2 Br px
90 -1.188205 2 Br dxx 5 -1.040806 1 Cd s
60 0.689144 2 Br px 109 -0.672492 2 Br fxyy
Vector 42 Occ=0.000000D+00 E= 2.328992D-02
MO Center= -1.0D+00, -3.5D-08, -1.3D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325883 1 Cd py 17 -1.285375 1 Cd py
67 0.770440 2 Br py 61 0.641253 2 Br py
15 0.497973 1 Cd pz 18 -0.482759 1 Cd pz
112 -0.442066 2 Br fyyy 114 -0.443762 2 Br fyzz
58 0.399076 2 Br py 107 -0.326378 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 2.665571D-02
MO Center= -9.8D-01, 5.7D-09, -1.4D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.335664 1 Cd pz 18 -1.278952 1 Cd pz
68 0.658729 2 Br pz 62 0.571221 2 Br pz
14 -0.501646 1 Cd py 17 0.480347 1 Cd py
113 -0.391901 2 Br fyyz 115 -0.393035 2 Br fzzz
59 0.356320 2 Br pz 108 -0.285846 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 7.307181D-02
MO Center= 1.3D+00, 1.2D-09, 3.2D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.112176 2 Br s 6 -3.486197 1 Cd s
69 -2.325515 2 Br px 95 -2.304346 2 Br dzz
93 -2.207013 2 Br dyy 52 1.758517 2 Br s
90 -1.146609 2 Br dxx 87 -1.120045 2 Br dyy
89 -1.088136 2 Br dzz 51 -1.061308 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.016117D-01
MO Center= 2.4D+00, -4.6D-09, -1.4D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.827415 2 Br s 52 2.968263 2 Br s
66 -2.326330 2 Br px 90 -2.086406 2 Br dxx
60 -1.792961 2 Br px 93 -1.662708 2 Br dyy
95 -1.660087 2 Br dzz 84 -1.212987 2 Br dxx
106 1.212640 2 Br fxxx 109 1.207636 2 Br fxyy
Vector 46 Occ=0.000000D+00 E= 1.162661D-01
MO Center= 1.8D+00, -2.7D-09, -9.2D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.424307 2 Br py 61 2.400856 2 Br py
107 -1.725631 2 Br fxxy 114 -1.705368 2 Br fyzz
112 -1.688773 2 Br fyyy 70 -1.530843 2 Br py
58 1.492864 2 Br py 68 1.286100 2 Br pz
64 -1.210658 2 Br py 102 -0.965794 2 Br fyyy
Vector 47 Occ=0.000000D+00 E= 1.283636D-01
MO Center= 1.8D+00, 1.5D-09, -3.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.495274 2 Br pz 62 2.512477 2 Br pz
108 -1.786679 2 Br fxxz 115 -1.777731 2 Br fzzz
113 -1.760506 2 Br fyyz 59 1.558971 2 Br pz
71 -1.504469 2 Br pz 67 -1.312753 2 Br py
65 -1.254876 2 Br pz 103 -1.006896 2 Br fyyz
Vector 48 Occ=0.000000D+00 E= 1.757469D-01
MO Center= 6.5D-01, -1.9D-08, -2.0D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.909765 2 Br px 60 2.244335 2 Br px
106 -1.891793 2 Br fxxx 111 -1.735874 2 Br fxzz
109 -1.655753 2 Br fxyy 13 1.523382 1 Cd px
90 -1.463779 2 Br dxx 57 1.355940 2 Br px
5 -1.139328 1 Cd s 63 -1.129902 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.106484D-01
MO Center= -1.0D+00, -1.7D-09, -2.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.452010 1 Cd dyz 34 -0.635565 1 Cd dyy
36 0.635530 1 Cd dzz 29 -0.501745 1 Cd dyz
23 -0.386443 1 Cd dyz 110 -0.377982 2 Br fxyz
88 -0.327321 2 Br dyz 28 0.219612 1 Cd dyy
30 -0.219617 1 Cd dzz 22 0.169148 1 Cd dyy
Vector 50 Occ=0.000000D+00 E= 2.108363D-01
MO Center= -1.0D+00, -2.0D-09, -1.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.269768 1 Cd dyz 34 0.759500 1 Cd dyy
36 -0.690992 1 Cd dzz 29 -0.438671 1 Cd dyz
23 -0.337890 1 Cd dyz 110 -0.326795 2 Br fxyz
88 -0.283275 2 Br dyz 109 -0.275099 2 Br fxyy
30 0.254787 1 Cd dzz 28 -0.246320 1 Cd dyy
Vector 51 Occ=0.000000D+00 E= 2.829960D-01
MO Center= -4.0D-01, -5.1D-09, -1.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.744533 1 Cd dxy 107 0.888837 2 Br fxxy
67 -0.800619 2 Br py 33 0.655209 1 Cd dxz
26 -0.550598 1 Cd dxy 85 0.533930 2 Br dxy
20 -0.451810 1 Cd dxy 61 -0.359964 2 Br py
108 0.333828 2 Br fxxz 68 -0.300695 2 Br pz
Vector 52 Occ=0.000000D+00 E= 2.915416D-01
MO Center= -4.5D-01, -3.2D-10, -1.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.803103 1 Cd dxz 108 0.928348 2 Br fxxz
68 -0.859672 2 Br pz 32 -0.677206 1 Cd dxy
27 -0.561331 1 Cd dxz 21 -0.456553 1 Cd dxz
92 0.435210 2 Br dxz 62 -0.428933 2 Br pz
86 0.370029 2 Br dxz 107 -0.348667 2 Br fxxy
Vector 53 Occ=0.000000D+00 E= 3.340574D-01
MO Center= 1.5D+00, 5.3D-10, 1.4D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.555888 2 Br s 6 -1.328479 1 Cd s
88 1.314763 2 Br dyz 94 -1.196164 2 Br dyz
93 -1.110438 2 Br dyy 87 0.952712 2 Br dyy
90 0.749437 2 Br dxx 16 -0.709076 1 Cd px
66 -0.684048 2 Br px 69 -0.605282 2 Br px
Vector 54 Occ=0.000000D+00 E= 3.368128D-01
MO Center= 1.6D+00, 7.0D-10, 1.4D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.612301 2 Br dyz 94 -1.462571 2 Br dyz
87 -0.705010 2 Br dyy 89 0.705008 2 Br dzz
93 0.639544 2 Br dyy 95 -0.639530 2 Br dzz
35 0.361745 1 Cd dyz 76 -0.258515 2 Br dyz
110 -0.214922 2 Br fxyz 34 -0.158181 1 Cd dyy
Vector 55 Occ=0.000000D+00 E= 3.444020D-01
MO Center= 1.6D+00, -7.3D-10, -9.5D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.183106 2 Br dxy 85 1.993855 2 Br dxy
92 -0.819928 2 Br dxz 86 0.748849 2 Br dxz
107 -0.732930 2 Br fxxy 32 -0.535100 1 Cd dxy
17 -0.393812 1 Cd py 61 0.301054 2 Br py
73 -0.290202 2 Br dxy 108 -0.275272 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 3.576497D-01
MO Center= 8.5D-01, -3.2D-10, -2.7D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.532010 1 Cd s 53 -3.310369 2 Br s
52 2.691351 2 Br s 90 -2.253075 2 Br dxx
66 2.156893 2 Br px 16 1.971593 1 Cd px
69 1.406839 2 Br px 31 1.242178 1 Cd dxx
89 -1.116558 2 Br dzz 5 -0.892706 1 Cd s
Vector 57 Occ=0.000000D+00 E= 3.667139D-01
MO Center= 1.7D+00, -3.8D-10, 4.7D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.130194 2 Br dxz 86 2.056074 2 Br dxz
91 0.800056 2 Br dxy 85 -0.772217 2 Br dxy
108 -0.671222 2 Br fxxz 33 -0.403184 1 Cd dxz
18 -0.361798 1 Cd pz 62 0.300528 2 Br pz
74 -0.301303 2 Br dxz 107 0.252097 2 Br fxxy
Vector 58 Occ=0.000000D+00 E= 4.644654D-01
MO Center= 4.4D-01, 6.5D-09, 7.3D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -4.479535 2 Br s 5 4.100488 1 Cd s
84 2.256195 2 Br dxx 31 -1.916587 1 Cd dxx
60 -1.669537 2 Br px 95 1.672723 2 Br dzz
66 -1.621527 2 Br px 53 -1.561452 2 Br s
93 1.567569 2 Br dyy 51 1.536385 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.103943D-01
MO Center= 1.6D+00, -6.1D-10, -2.5D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.176984 2 Br fyzz 113 1.346275 2 Br fyyz
112 -0.799739 2 Br fyyy 115 -0.251745 2 Br fzzz
104 -0.230328 2 Br fyzz 62 -0.202620 2 Br pz
68 -0.151736 2 Br pz 59 -0.099058 2 Br pz
105 0.097601 2 Br fzzz 33 0.085367 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 5.105108D-01
MO Center= 1.6D+00, -3.9D-10, -1.6D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.289551 2 Br fyyz 114 -1.045636 2 Br fyzz
115 -0.686676 2 Br fzzz 112 0.552117 2 Br fyyy
61 -0.206827 2 Br py 103 -0.184102 2 Br fyyz
104 0.173592 2 Br fyzz 67 -0.155278 2 Br py
58 -0.101437 2 Br py 105 0.092537 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.169002D-01
MO Center= 1.6D+00, 7.9D-10, 1.8D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.103394 2 Br fxyz 109 -1.357425 2 Br fxyy
111 1.357324 2 Br fxzz 35 0.322210 1 Cd dyz
100 -0.291436 2 Br fxyz 34 -0.140916 1 Cd dyy
36 0.140943 1 Cd dzz 99 0.127450 2 Br fxyy
101 -0.127489 2 Br fxzz 23 -0.084235 1 Cd dyz
Vector 62 Occ=0.000000D+00 E= 5.171769D-01
MO Center= 1.6D+00, 5.2D-10, 8.2D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.704688 2 Br fxyz 109 1.888194 2 Br fxyy
111 -1.203692 2 Br fxzz 52 -0.697336 2 Br s
5 0.492551 1 Cd s 66 -0.468380 2 Br px
60 -0.406348 2 Br px 90 0.289055 2 Br dxx
35 0.280762 1 Cd dyz 101 0.277245 2 Br fxzz
Vector 63 Occ=0.000000D+00 E= 6.126310D-01
MO Center= 1.1D+00, 1.2D-08, 4.7D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.095634 2 Br fxxy 61 -1.556844 2 Br py
32 -1.281432 1 Cd dxy 108 1.162653 2 Br fxxz
91 -1.018527 2 Br dxy 58 -0.814362 2 Br py
62 -0.584717 2 Br pz 33 -0.481279 1 Cd dxz
85 0.479321 2 Br dxy 104 0.472735 2 Br fyzz
Vector 64 Occ=0.000000D+00 E= 6.310420D-01
MO Center= 1.2D+00, -3.5D-09, 9.0D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.206370 2 Br fxxz 62 -1.722844 2 Br pz
33 -1.242640 1 Cd dxz 107 -1.204245 2 Br fxxy
92 -1.003645 2 Br dxz 59 -0.898321 2 Br pz
61 0.647065 2 Br py 105 0.519381 2 Br fzzz
103 0.502542 2 Br fyyz 86 0.483213 2 Br dxz
Vector 65 Occ=0.000000D+00 E= 6.650684D-01
MO Center= 1.7D+00, -3.5D-08, -3.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.581863 2 Br s 5 -7.430965 1 Cd s
51 -6.107872 2 Br s 53 5.683974 2 Br s
87 -4.719461 2 Br dyy 89 -4.723780 2 Br dzz
84 -4.556604 2 Br dxx 90 -4.554707 2 Br dxx
93 -4.218132 2 Br dyy 95 -4.220997 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 6.945513D-01
MO Center= 1.7D+00, 3.8D-08, 1.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.138271 2 Br py 114 -4.997780 2 Br fyzz
112 -4.954407 2 Br fyyy 58 4.785847 2 Br py
67 4.421530 2 Br py 107 -4.421306 2 Br fxxy
62 3.432115 2 Br pz 97 -2.639738 2 Br fxxy
102 -2.620133 2 Br fyyy 104 -2.632026 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 7.180398D-01
MO Center= 1.7D+00, -1.9D-08, 5.2D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.318521 2 Br pz 115 -5.019122 2 Br fzzz
113 -4.977662 2 Br fyyz 59 4.886268 2 Br pz
108 -4.417083 2 Br fxxz 68 4.391195 2 Br pz
61 -3.499816 2 Br py 98 -2.680014 2 Br fxxz
103 -2.661345 2 Br fyyz 105 -2.674508 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 7.185451D-01
MO Center= 1.6D+00, 1.3D-08, -3.9D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.037319 2 Br px 111 -5.722102 2 Br fxzz
109 -5.619372 2 Br fxyy 57 5.272453 2 Br px
106 -5.286127 2 Br fxxx 66 4.939388 2 Br px
99 -2.906180 2 Br fxyy 101 -2.917150 2 Br fxzz
96 -2.838866 2 Br fxxx 63 -2.720953 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.510484D-01
MO Center= -8.9D-02, 1.6D-08, 1.3D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.158004 2 Br s 4 3.309051 1 Cd s
6 -3.074775 1 Cd s 52 2.866850 2 Br s
93 -1.643577 2 Br dyy 95 -1.651011 2 Br dzz
66 -1.388272 2 Br px 111 1.292574 2 Br fxzz
109 1.188633 2 Br fxyy 51 -1.114915 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.725604D-01
MO Center= 3.3D-03, 8.8D-09, 8.9D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.442981 1 Cd s 4 -4.126343 1 Cd s
31 -4.055106 1 Cd dxx 66 -2.832386 2 Br px
90 2.132730 2 Br dxx 34 -2.089093 1 Cd dyy
36 -2.085483 1 Cd dzz 13 -1.922624 1 Cd px
111 1.874579 2 Br fxzz 109 1.791924 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 1.324863D+00
MO Center= 2.7D-01, 2.3D-08, 2.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 62.267345 1 Cd s 52 -44.987533 2 Br s
34 -17.045045 1 Cd dyy 36 -17.045994 1 Cd dzz
31 -16.946456 1 Cd dxx 51 13.295415 2 Br s
84 13.342538 2 Br dxx 87 12.904920 2 Br dyy
89 12.890514 2 Br dzz 28 -8.419564 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.542988D+00
MO Center= -3.9D-01, 9.1D-08, 7.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 59.187908 1 Cd s 52 45.341591 2 Br s
31 -16.740723 1 Cd dxx 34 -15.964432 1 Cd dyy
36 -15.963527 1 Cd dzz 51 -13.798650 2 Br s
87 -13.166353 2 Br dyy 89 -13.126508 2 Br dzz
84 -13.008010 2 Br dxx 53 8.430040 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.547830D+00
MO Center= -9.1D-01, -1.0D-07, -3.6D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.221372 1 Cd py 14 -1.424658 1 Cd py
8 -1.086631 1 Cd py 97 0.876404 2 Br fxxy
61 -0.871079 2 Br py 12 0.834301 1 Cd pz
79 -0.689245 2 Br dxy 85 0.660880 2 Br dxy
15 -0.535072 1 Cd pz 17 0.508550 1 Cd py
Vector 74 Occ=0.000000D+00 E= 1.552111D+00
MO Center= -1.0D+00, 1.4D-08, -3.3D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.283837 1 Cd pz 15 -1.471644 1 Cd pz
9 -1.115128 1 Cd pz 11 -0.857762 1 Cd py
62 -0.847252 2 Br pz 98 0.739030 2 Br fxxz
14 0.552719 1 Cd py 18 0.532593 1 Cd pz
80 -0.518861 2 Br dxz 59 -0.484207 2 Br pz
Vector 75 Occ=0.000000D+00 E= 1.625883D+00
MO Center= 1.6D+00, -5.8D-10, -3.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.711907 1 Cd s 52 2.020517 2 Br s
82 1.741133 2 Br dyz 88 -1.735285 2 Br dyz
87 -1.717638 2 Br dyy 81 1.088333 2 Br dyy
83 -0.902611 2 Br dzz 60 -0.892764 2 Br px
31 -0.837501 1 Cd dxx 34 -0.717975 1 Cd dyy
Vector 76 Occ=0.000000D+00 E= 1.628610D+00
MO Center= 1.6D+00, 3.9D-11, 5.5D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.042790 2 Br dyz 88 -2.034611 2 Br dyz
81 -0.893233 2 Br dyy 83 0.893238 2 Br dzz
87 0.889677 2 Br dyy 89 -0.889641 2 Br dzz
94 0.835503 2 Br dyz 76 -0.594534 2 Br dyz
100 -0.514971 2 Br fxyz 93 -0.365326 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.638025D+00
MO Center= 1.3D+00, -7.3D-10, -1.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.443696 2 Br dxy 79 2.391283 2 Br dxy
91 1.046704 2 Br dxy 86 -0.917801 2 Br dxz
80 0.898116 2 Br dxz 11 0.785509 1 Cd py
73 -0.690155 2 Br dxy 61 -0.609959 2 Br py
107 0.610230 2 Br fxxy 14 -0.534807 1 Cd py
Vector 78 Occ=0.000000D+00 E= 1.665265D+00
MO Center= 1.4D+00, -6.6D-10, -6.3D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.325652 2 Br dxz 80 2.294736 2 Br dxz
92 0.987710 2 Br dxz 85 0.873469 2 Br dxy
79 -0.861858 2 Br dxy 103 0.862575 2 Br fyyz
104 0.838729 2 Br fyzz 74 -0.662690 2 Br dxz
108 0.653038 2 Br fxxz 114 -0.642883 2 Br fyzz
Vector 79 Occ=0.000000D+00 E= 1.671062D+00
MO Center= 1.7D+00, -3.6D-10, 1.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.060048 2 Br fyyz 113 -2.062668 2 Br fyyz
104 -1.423240 2 Br fyzz 114 1.032995 2 Br fyzz
105 -0.927948 2 Br fzzz 102 0.719531 2 Br fyyy
115 0.656202 2 Br fzzz 97 -0.463375 2 Br fxxy
107 0.453508 2 Br fxxy 112 -0.427867 2 Br fyyy
Vector 80 Occ=0.000000D+00 E= 1.672131D+00
MO Center= 1.7D+00, 9.6D-10, 1.2D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.848946 2 Br fyzz 114 -1.939390 2 Br fyzz
103 1.570136 2 Br fyyz 113 -1.076762 2 Br fyyz
102 -0.966015 2 Br fyyy 86 0.885002 2 Br dxz
80 -0.860172 2 Br dxz 112 0.660936 2 Br fyyy
105 -0.479690 2 Br fzzz 92 -0.412802 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 1.676889D+00
MO Center= 1.7D+00, 1.1D-09, -4.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.648596 2 Br fxyz 110 -2.488236 2 Br fxyz
99 2.469171 2 Br fxyy 5 1.791865 1 Cd s
101 -1.703352 2 Br fxzz 109 -1.641132 2 Br fxyy
111 1.204406 2 Br fxzz 34 -0.487902 1 Cd dyy
36 -0.455405 1 Cd dzz 60 -0.428169 2 Br px
Vector 82 Occ=0.000000D+00 E= 1.678730D+00
MO Center= 1.7D+00, -3.8D-10, -5.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.202914 2 Br fxyz 110 -2.865986 2 Br fxyz
99 -1.837568 2 Br fxyy 101 1.837605 2 Br fxzz
109 1.253051 2 Br fxyy 111 -1.253066 2 Br fxzz
82 0.248898 2 Br dyz 88 -0.245779 2 Br dyz
29 -0.125738 1 Cd dyz 23 0.118869 1 Cd dyz
Vector 83 Occ=0.000000D+00 E= 1.697966D+00
MO Center= 1.2D+00, -1.3D-08, -8.4D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 21.072562 1 Cd s 52 14.903279 2 Br s
31 -6.022132 1 Cd dxx 34 -5.570389 1 Cd dyy
36 -5.575286 1 Cd dzz 89 -5.243690 2 Br dzz
60 -5.091817 2 Br px 87 -4.779372 2 Br dyy
51 -4.438829 2 Br s 57 -2.910321 2 Br px
Vector 84 Occ=0.000000D+00 E= 1.728540D+00
MO Center= 1.7D+00, 1.7D-08, 6.4D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.926657 2 Br fxxy 107 -2.793751 2 Br fxxy
104 -1.417793 2 Br fyzz 61 1.162304 2 Br py
98 1.099192 2 Br fxxz 102 -1.045807 2 Br fyyy
108 -1.049274 2 Br fxxz 85 -0.740364 2 Br dxy
58 0.664263 2 Br py 79 0.627589 2 Br dxy
Vector 85 Occ=0.000000D+00 E= 1.759382D+00
MO Center= 1.7D+00, -2.0D-09, 5.8D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.976940 2 Br fxxz 108 -2.779637 2 Br fxxz
105 -1.194377 2 Br fzzz 62 1.115797 2 Br pz
97 -1.118075 2 Br fxxy 107 1.043973 2 Br fxxy
103 -0.943453 2 Br fyyz 104 0.775349 2 Br fyzz
86 -0.730677 2 Br dxz 59 0.643161 2 Br pz
Vector 86 Occ=0.000000D+00 E= 1.849678D+00
MO Center= 1.5D+00, 7.5D-11, -6.9D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.694218 2 Br s 5 -3.825085 1 Cd s
101 -2.985167 2 Br fxzz 99 -2.515471 2 Br fxyy
111 2.245221 2 Br fxzz 84 -2.116927 2 Br dxx
60 1.986829 2 Br px 51 -1.944701 2 Br s
109 1.933946 2 Br fxyy 87 -1.815567 2 Br dyy
Vector 87 Occ=0.000000D+00 E= 1.894100D+00
MO Center= 6.2D-02, -6.7D-08, -7.0D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.666207 1 Cd s 34 -14.675277 1 Cd dyy
36 -14.676644 1 Cd dzz 31 -13.882982 1 Cd dxx
52 12.340969 2 Br s 60 -11.874833 2 Br px
25 -7.448878 1 Cd dxx 28 -7.441442 1 Cd dyy
30 -7.435029 1 Cd dzz 57 -6.811954 2 Br px
Vector 88 Occ=0.000000D+00 E= 1.993315D+00
MO Center= 1.5D+00, -7.9D-09, -2.6D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.632398 2 Br py 58 13.554503 2 Br py
62 8.875940 2 Br pz 64 -7.959811 2 Br py
112 -7.649999 2 Br fyyy 114 -7.657525 2 Br fyzz
107 -7.552368 2 Br fxxy 97 -6.740845 2 Br fxxy
102 -6.581743 2 Br fyyy 104 -6.563226 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.020007D+00
MO Center= 1.4D+00, 2.9D-09, -6.3D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.454464 2 Br pz 59 13.448841 2 Br pz
61 -8.809094 2 Br py 65 -7.885456 2 Br pz
113 -7.550476 2 Br fyyz 115 -7.557222 2 Br fzzz
108 -7.482160 2 Br fxxz 98 -6.702691 2 Br fxxz
103 -6.554426 2 Br fyyz 105 -6.536843 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.059508D+00
MO Center= 3.4D-01, 8.1D-08, 8.8D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 30.608809 1 Cd s 60 19.030027 2 Br px
52 11.115716 2 Br s 57 10.943221 2 Br px
31 -8.381355 1 Cd dxx 34 -7.854392 1 Cd dyy
36 -7.836924 1 Cd dzz 109 -6.985438 2 Br fxyy
111 -7.011073 2 Br fxzz 63 -6.543371 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.068976D+00
MO Center= -1.2D+00, -1.9D-09, -2.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.183514 1 Cd dyz 23 -1.484923 1 Cd dyz
35 -1.052693 1 Cd dyz 28 -0.956519 1 Cd dyy
30 0.956415 1 Cd dzz 22 0.650444 1 Cd dyy
24 -0.650469 1 Cd dzz 34 0.461030 1 Cd dyy
36 -0.461214 1 Cd dzz 110 -0.417665 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.068997D+00
MO Center= -1.2D+00, -3.1D-09, -1.8D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.912535 1 Cd dyz 23 -1.300624 1 Cd dyz
28 1.161109 1 Cd dyy 30 -1.021948 1 Cd dzz
35 -0.922101 1 Cd dyz 24 0.758803 1 Cd dzz
22 -0.725789 1 Cd dyy 36 0.650181 1 Cd dzz
5 -0.483706 1 Cd s 34 -0.402348 1 Cd dyy
Vector 93 Occ=0.000000D+00 E= 2.151150D+00
MO Center= -1.1D+00, -3.2D-08, -1.2D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.266959 2 Br py 58 3.030719 2 Br py
26 2.778786 1 Cd dxy 62 1.978152 2 Br pz
112 -1.945787 2 Br fyyy 114 -1.948375 2 Br fyzz
64 -1.827593 2 Br py 20 -1.808776 1 Cd dxy
97 -1.747091 2 Br fxxy 32 -1.611362 1 Cd dxy
Vector 94 Occ=0.000000D+00 E= 2.153949D+00
MO Center= -1.0D+00, 6.1D-09, -1.6D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.343912 2 Br pz 59 3.646426 2 Br pz
27 2.750372 1 Cd dxz 61 -2.382633 2 Br py
113 -2.287272 2 Br fyyz 115 -2.290201 2 Br fzzz
65 -2.184520 2 Br pz 98 -2.071568 2 Br fxxz
21 -1.788952 1 Cd dxz 103 -1.687843 2 Br fyyz
Vector 95 Occ=0.000000D+00 E= 2.353596D+00
MO Center= -6.1D-01, -1.0D-07, -9.9D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.600470 1 Cd s 60 11.229855 2 Br px
57 6.408860 2 Br px 34 -4.981826 1 Cd dyy
36 -4.981601 1 Cd dzz 109 -4.038374 2 Br fxyy
111 -4.032072 2 Br fxzz 25 -3.891680 1 Cd dxx
63 -3.816588 2 Br px 106 -3.818149 2 Br fxxx
Vector 96 Occ=0.000000D+00 E= 2.359521D+00
MO Center= -1.2D+00, -1.4D-10, -8.9D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.084509 1 Cd fyyz 45 -1.130286 1 Cd fyzz
46 -0.693389 1 Cd fzzz 43 0.380673 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.359521D+00
MO Center= -1.2D+00, 7.2D-11, -3.3D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.082405 1 Cd fyzz 44 1.135989 1 Cd fyyz
43 -0.695498 1 Cd fyyy 46 -0.374972 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.360376D+00
MO Center= -1.2D+00, 1.6D-10, 4.8D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.731880 1 Cd fxyz 40 -1.372307 1 Cd fxyy
42 1.371881 1 Cd fxzz 100 -0.085926 2 Br fxyz
110 0.083567 2 Br fxyz 99 0.045075 2 Br fxyy
111 0.044288 2 Br fxzz 101 -0.041249 2 Br fxzz
109 -0.039661 2 Br fxyy
Vector 99 Occ=0.000000D+00 E= 2.360376D+00
MO Center= -1.2D+00, 4.0D-10, 1.7D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.744139 1 Cd fxyz 40 1.368978 1 Cd fxyy
42 -1.362837 1 Cd fxzz 5 0.105347 1 Cd s
60 0.095452 2 Br px 100 -0.086391 2 Br fxyz
110 0.083985 2 Br fxyz 111 -0.075222 2 Br fxzz
99 -0.070636 2 Br fxyy 57 0.054308 2 Br px
Vector 100 Occ=0.000000D+00 E= 2.373825D+00
MO Center= -1.2D+00, 9.5D-08, 3.6D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.274972 1 Cd fxxy 61 1.312267 2 Br py
39 0.854431 1 Cd fxxz 107 -0.841522 2 Br fxxy
58 0.767574 2 Br py 45 -0.571506 1 Cd fyzz
43 -0.563934 1 Cd fyyy 62 0.492860 2 Br pz
64 -0.480775 2 Br py 102 -0.410807 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.374692D+00
MO Center= -1.2D+00, -1.6D-08, 4.1D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.273494 1 Cd fxxz 62 1.464303 2 Br pz
108 -0.897648 2 Br fxxz 38 -0.853876 1 Cd fxxy
59 0.854434 2 Br pz 46 -0.567168 1 Cd fzzz
44 -0.560028 1 Cd fyyz 61 -0.549961 2 Br py
65 -0.530675 2 Br pz 103 -0.457310 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.465236D+00
MO Center= -8.6D-01, 8.8D-09, 8.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.336673 2 Br px 52 5.935607 2 Br s
57 4.198249 2 Br px 106 -3.056344 2 Br fxxx
63 -2.446423 2 Br px 99 -2.427008 2 Br fxyy
101 -2.437225 2 Br fxzz 51 -1.995314 2 Br s
87 -1.891071 2 Br dyy 89 -1.895899 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.525398D+00
MO Center= -1.3D+00, 2.1D-09, 2.2D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.191028 1 Cd s 4 17.053306 1 Cd s
3 -6.440130 1 Cd s 25 -6.135493 1 Cd dxx
52 6.104588 2 Br s 28 -5.878636 1 Cd dyy
30 -5.878997 1 Cd dzz 34 -5.749849 1 Cd dyy
36 -5.749636 1 Cd dzz 22 -5.416489 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 3.998908D+00
MO Center= 1.4D+00, 4.3D-09, 3.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.420288 2 Br px 51 7.232993 2 Br s
49 -6.400629 2 Br s 52 -5.661540 2 Br s
5 5.308896 1 Cd s 50 -4.938428 2 Br s
57 -3.956557 2 Br px 87 2.844057 2 Br dyy
89 2.844561 2 Br dzz 84 2.819849 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.087466D+00
MO Center= 1.7D+00, -4.4D-09, -1.7D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.587677 2 Br py 58 19.577583 2 Br py
62 13.742291 2 Br pz 97 -13.209472 2 Br fxxy
102 -13.181336 2 Br fyyy 104 -13.189173 2 Br fyzz
107 -9.063575 2 Br fxxy 112 -9.101218 2 Br fyyy
114 -9.096640 2 Br fyzz 64 -8.488464 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.125062D+00
MO Center= 1.7D+00, 5.2D-10, -1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.467551 2 Br pz 59 19.510035 2 Br pz
61 -13.697188 2 Br py 98 -13.169815 2 Br fxxz
103 -13.145842 2 Br fyyz 105 -13.153806 2 Br fzzz
108 -9.028405 2 Br fxxz 113 -9.063095 2 Br fyyz
115 -9.058311 2 Br fzzz 65 -8.449653 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.190406D+00
MO Center= 1.8D+00, 3.0D-10, 2.3D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.070779 2 Br px 57 22.040804 2 Br px
96 -14.610387 2 Br fxxx 99 -14.668121 2 Br fxyy
101 -14.680400 2 Br fxzz 106 -10.585350 2 Br fxxx
109 -10.474296 2 Br fxyy 111 -10.466701 2 Br fxzz
63 -9.742828 2 Br px 5 7.343584 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.170484D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193264 1 Cd fxxy 43 -2.188213 1 Cd fyyy
45 -2.188242 1 Cd fyzz 11 2.034266 1 Cd py
8 1.742505 1 Cd py 61 0.857611 2 Br py
39 -0.823742 1 Cd fxxz 44 -0.821807 1 Cd fyyz
46 -0.821861 1 Cd fzzz 14 -0.796175 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.171186D+00
MO Center= -1.2D+00, 2.4D-09, -6.3D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193266 1 Cd fxxz 44 -2.188211 1 Cd fyyz
46 -2.188241 1 Cd fzzz 12 2.034444 1 Cd pz
9 1.742419 1 Cd pz 62 0.864530 2 Br pz
38 0.823743 1 Cd fxxy 43 0.821839 1 Cd fyyy
45 0.821893 1 Cd fyzz 15 -0.796312 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.339666D+00
MO Center= -1.2D+00, 3.6D-10, 3.7D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.542241 1 Cd s 10 -2.519968 1 Cd px
34 -2.505891 1 Cd dyy 36 -2.505818 1 Cd dzz
52 2.452340 2 Br s 37 2.400862 1 Cd fxxx
40 2.374862 1 Cd fxyy 42 2.374920 1 Cd fxzz
31 -2.016865 1 Cd dxx 7 -1.790128 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.005668D+00
MO Center= 1.6D+00, -2.4D-10, -2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.030342 2 Br s 52 41.879115 2 Br s
49 35.718137 2 Br s 51 -20.770806 2 Br s
84 -18.500411 2 Br dxx 87 -18.486412 2 Br dyy
89 -18.483869 2 Br dzz 78 -13.231262 2 Br dxx
81 -13.241775 2 Br dyy 83 -13.244178 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.051129D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.656574 1 Cd s 19 -15.348276 1 Cd dxx
22 -15.381417 1 Cd dyy 24 -15.381417 1 Cd dzz
5 15.201715 1 Cd s 2 -13.793391 1 Cd s
25 -5.548465 1 Cd dxx 28 -5.444579 1 Cd dyy
30 -5.444586 1 Cd dzz 3 4.182357 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.969994D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.463285 1 Cd s 2 -13.882494 1 Cd s
5 10.612423 1 Cd s 19 -10.573566 1 Cd dxx
22 -10.587388 1 Cd dyy 24 -10.587387 1 Cd dzz
3 6.534031 1 Cd s 1 4.384915 1 Cd s
25 -3.431561 1 Cd dxx 28 -3.383112 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738770D+01
MO Center= 1.7D+00, 8.5D-14, 8.4D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.547501 2 Br s 72 -15.972639 2 Br dxx
75 -15.972419 2 Br dyy 77 -15.972422 2 Br dzz
48 15.302616 2 Br s 51 13.111262 2 Br s
50 5.217227 2 Br s 78 -4.088848 2 Br dxx
81 -4.090107 2 Br dyy 83 -4.090109 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190881D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.123886 1 Cd s 2 -6.035599 1 Cd s
19 -3.889471 1 Cd dxx 22 -3.894052 1 Cd dyy
24 -3.894052 1 Cd dzz 5 3.531708 1 Cd s
1 3.375927 1 Cd s 3 2.745250 1 Cd s
25 -1.184144 1 Cd dxx 28 -1.167920 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813131D+02
MO Center= 1.7D+00, -4.1D-16, -1.7D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000675 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209791D+01
MO Center= 1.7D+00, -4.7D-13, -1.8D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968759 2 Br s 49 -0.061510 2 Br s
52 -0.040552 2 Br s 50 -0.032495 2 Br s
72 0.030907 2 Br dxx 75 0.030962 2 Br dyy
77 0.030893 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601308D+01
MO Center= 1.7D+00, 2.6D-14, 9.6D-15, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936290 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.600977D+01
MO Center= 1.7D+00, 4.0D-13, 1.5D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000206 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600834D+01
MO Center= 1.7D+00, -1.2D-14, -8.5D-15, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936287 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.681177D+00
MO Center= 1.7D+00, -6.6D-12, -2.4D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938716 2 Br s 51 0.061878 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.558858D+00
MO Center= 1.7D+00, -1.9D-12, -6.8D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940699 2 Br py 59 0.353306 2 Br pz
61 0.057678 2 Br py 64 0.036005 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.547358D+00
MO Center= 1.7D+00, 3.5D-12, 3.1D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007237 2 Br px 60 0.065449 2 Br px
63 0.036577 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.542443D+00
MO Center= 1.7D+00, -1.5D-12, -2.2D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939548 2 Br pz 58 -0.352874 2 Br py
62 0.054903 2 Br pz 65 0.035788 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.227373D+00
MO Center= -1.2D+00, 8.2D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932420 1 Cd s 2 -0.736012 1 Cd s
4 0.422044 1 Cd s 1 0.205412 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.776730D+00
MO Center= -1.2D+00, -1.3D-08, -4.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823919 1 Cd py 9 0.309444 1 Cd pz
11 0.147527 1 Cd py 12 0.055407 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.776346D+00
MO Center= -1.2D+00, 2.4D-09, -6.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823969 1 Cd pz 8 -0.309463 1 Cd py
12 0.147494 1 Cd pz 11 -0.055395 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.775872D+00
MO Center= -1.2D+00, 4.4D-10, 5.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.880435 1 Cd px 10 0.156808 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.759271D+00
MO Center= 1.7D+00, 1.9D-12, 9.9D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.857407 2 Br dyz 75 0.794484 2 Br dyy
72 -0.608274 2 Br dxx 77 -0.185954 2 Br dzz
82 0.072992 2 Br dyz 81 0.065539 2 Br dyy
78 -0.054264 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.757729D+00
MO Center= 1.7D+00, 2.7D-12, 1.6D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.568169 2 Br dxy 74 0.588970 2 Br dxz
79 0.134132 2 Br dxy 80 0.050377 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.754292D+00
MO Center= 1.7D+00, 9.3D-13, 1.9D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.260995 2 Br dyz 75 -0.551380 2 Br dyy
77 0.551380 2 Br dzz 82 0.107753 2 Br dyz
81 -0.047116 2 Br dyy 83 0.047116 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.746347D+00
MO Center= 1.7D+00, 1.5D-12, 1.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.568017 2 Br dxz 73 -0.588913 2 Br dxy
80 0.134175 2 Br dxz 79 -0.050393 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.746030D+00
MO Center= 1.7D+00, 1.3D-12, 6.3D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.772430 2 Br dzz 72 0.751709 2 Br dxx
76 0.693679 2 Br dyz 83 -0.066975 2 Br dzz
78 0.063518 2 Br dxx 82 0.059200 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.166590D-01
MO Center= 1.6D+00, 2.4D-11, 4.4D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.643509 2 Br s 52 0.402606 2 Br s
51 0.285666 2 Br s 5 0.070565 1 Cd s
87 -0.047830 2 Br dyy 53 0.041950 2 Br s
89 -0.040244 2 Br dzz 49 -0.039874 2 Br s
95 -0.031416 2 Br dzz 93 -0.030249 2 Br dyy
Vector 20 Occ=1.000000D+00 E=-6.914491D-01
MO Center= -1.2D+00, 4.4D-10, 1.6D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.636971 1 Cd dxx 22 -0.371311 1 Cd dyy
25 0.359625 1 Cd dxx 24 -0.269839 1 Cd dzz
28 -0.214303 1 Cd dyy 30 -0.156454 1 Cd dzz
31 0.147397 1 Cd dxx 34 -0.092669 1 Cd dyy
23 -0.088739 1 Cd dyz 36 -0.068718 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.902558D-01
MO Center= -1.2D+00, -7.6D-09, -6.5D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.053316 1 Cd dxy 26 0.599617 1 Cd dxy
21 0.395602 1 Cd dxz 32 0.249498 1 Cd dxy
27 0.225203 1 Cd dxz 33 0.093706 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.899491D-01
MO Center= -1.2D+00, -9.9D-09, -3.6D-10, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.849108 1 Cd dyz 29 0.483996 1 Cd dyz
22 -0.371063 1 Cd dyy 24 0.371041 1 Cd dzz
28 -0.211508 1 Cd dyy 30 0.211495 1 Cd dzz
35 0.199874 1 Cd dyz 34 -0.087345 1 Cd dyy
36 0.087341 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.899277D-01
MO Center= -1.2D+00, 6.7D-09, -2.6D-10, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.736778 1 Cd dyz 24 -0.460069 1 Cd dzz
29 0.419965 1 Cd dyz 22 0.382954 1 Cd dyy
30 -0.262483 1 Cd dzz 28 0.218042 1 Cd dyy
35 0.173429 1 Cd dyz 36 -0.108823 1 Cd dzz
34 0.089615 1 Cd dyy 19 0.076714 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.897828D-01
MO Center= -1.2D+00, 8.0D-09, 4.6D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.053560 1 Cd dxz 27 0.599716 1 Cd dxz
20 -0.395694 1 Cd dxy 33 0.248768 1 Cd dxz
26 -0.225240 1 Cd dxy 32 -0.093432 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.182749D-01
MO Center= 1.1D+00, -3.9D-09, -4.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436051 1 Cd s 60 -0.333853 2 Br px
63 -0.322904 2 Br px 3 -0.199027 1 Cd s
66 -0.166412 2 Br px 4 -0.156772 1 Cd s
2 0.122628 1 Cd s 57 0.109250 2 Br px
19 -0.090452 1 Cd dxx 13 0.086819 1 Cd px
Vector 26 Occ=1.000000D+00 E=-4.860412D-01
MO Center= 1.6D+00, -3.9D-11, 8.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.388524 2 Br pz 65 0.348115 2 Br pz
68 0.217631 2 Br pz 61 -0.145921 2 Br py
64 -0.130744 2 Br py 59 -0.106013 2 Br pz
108 0.088102 2 Br fxxz 67 -0.081738 2 Br py
21 -0.065424 1 Cd dxz 115 0.061115 2 Br fzzz
Vector 27 Occ=0.000000D+00 E=-4.771781D-01
MO Center= 1.6D+00, 1.4D-10, 4.9D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.401180 2 Br py 64 0.350835 2 Br py
67 0.221917 2 Br py 62 0.150674 2 Br pz
65 0.131766 2 Br pz 58 -0.101602 2 Br py
107 0.089443 2 Br fxxy 68 0.083347 2 Br pz
20 -0.064791 1 Cd dxy 114 0.060159 2 Br fyzz
Vector 28 Occ=0.000000D+00 E=-4.003145D-01
MO Center= -8.8D-01, 1.2D-08, 1.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.038381 1 Cd s 3 -0.440041 1 Cd s
4 -0.332527 1 Cd s 6 0.298815 1 Cd s
2 0.261100 1 Cd s 63 0.194734 2 Br px
60 0.179465 2 Br px 66 0.113419 2 Br px
52 -0.096773 2 Br s 13 -0.072511 1 Cd px
Vector 29 Occ=0.000000D+00 E=-2.257931D-01
MO Center= -1.1D+00, -1.7D-08, -6.2D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.528469 1 Cd py 17 0.487114 1 Cd py
8 -0.247739 1 Cd py 15 0.198481 1 Cd pz
18 0.182949 1 Cd pz 91 -0.128063 2 Br dxy
9 -0.093045 1 Cd pz 64 -0.070688 2 Br py
61 -0.066589 2 Br py 85 -0.059015 2 Br dxy
Vector 30 Occ=0.000000D+00 E=-2.246540D-01
MO Center= -1.1D+00, 2.8D-09, -7.9D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.525522 1 Cd pz 18 0.487168 1 Cd pz
9 -0.247468 1 Cd pz 14 -0.197375 1 Cd py
17 -0.182970 1 Cd py 92 -0.130185 2 Br dxz
8 0.092944 1 Cd py 65 -0.069878 2 Br pz
86 -0.062387 2 Br dxz 62 -0.061098 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.933945D-01
MO Center= -9.2D-01, 2.1D-09, 2.3D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.628340 1 Cd px 13 0.566256 1 Cd px
53 0.291952 2 Br s 7 -0.257119 1 Cd px
50 -0.190349 2 Br s 52 -0.180062 2 Br s
51 -0.152275 2 Br s 66 0.147600 2 Br px
63 0.127240 2 Br px 6 0.121860 1 Cd s
Vector 32 Occ=0.000000D+00 E=-1.224206D-01
MO Center= 1.1D+00, -1.7D-09, 1.4D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.812467 2 Br s 5 -1.464507 1 Cd s
90 -0.649412 2 Br dxx 51 -0.500145 2 Br s
93 -0.459995 2 Br dyy 84 -0.457150 2 Br dxx
16 -0.418768 1 Cd px 95 -0.418117 2 Br dzz
52 0.412485 2 Br s 87 -0.309986 2 Br dyy
Vector 33 Occ=0.000000D+00 E=-7.980112D-02
MO Center= 2.6D+00, -3.5D-10, 4.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.345369 2 Br px 5 1.048701 1 Cd s
66 -0.519561 2 Br px 60 -0.444081 2 Br px
53 -0.420469 2 Br s 90 0.355688 2 Br dxx
111 0.188584 2 Br fxzz 109 0.187095 2 Br fxyy
34 -0.172661 1 Cd dyy 36 -0.171904 1 Cd dzz
Vector 34 Occ=0.000000D+00 E=-7.907874D-02
MO Center= 2.0D+00, 9.4D-10, -3.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.202352 2 Br pz 70 -0.451577 2 Br py
62 -0.437652 2 Br pz 68 -0.366662 2 Br pz
18 -0.237614 1 Cd pz 61 0.164374 2 Br py
15 -0.162263 1 Cd pz 59 -0.146479 2 Br pz
67 0.137711 2 Br py 113 0.133912 2 Br fyyz
Vector 35 Occ=0.000000D+00 E=-7.514827D-02
MO Center= 2.0D+00, 1.3D-09, 3.5D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.210721 2 Br py 61 -0.500327 2 Br py
71 0.454720 2 Br pz 67 -0.402495 2 Br py
17 -0.228294 1 Cd py 62 -0.187910 2 Br pz
58 -0.180659 2 Br py 14 -0.168705 1 Cd py
114 0.164413 2 Br fyzz 112 0.161987 2 Br fyyy
Vector 36 Occ=0.000000D+00 E=-3.500219D-02
MO Center= 1.6D+00, -1.1D-09, -4.9D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.146634 2 Br dyz 93 -0.501373 2 Br dyy
95 0.501375 2 Br dzz 82 0.174911 2 Br dyz
76 -0.150059 2 Br dyz 88 0.117647 2 Br dyz
35 0.110647 1 Cd dyz 110 -0.100628 2 Br fxyz
81 -0.076481 2 Br dyy 83 0.076481 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-3.086711D-02
MO Center= 1.5D+00, -1.9D-09, -1.1D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.998471 2 Br dyz 95 -0.644957 2 Br dzz
5 -0.614989 1 Cd s 93 0.496787 2 Br dyy
6 0.298537 1 Cd s 34 0.153381 1 Cd dyy
82 0.151291 2 Br dyz 52 0.141559 2 Br s
76 -0.129404 2 Br dyz 89 -0.110758 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-2.708308D-02
MO Center= 7.2D-01, -4.4D-09, 1.7D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.420591 2 Br dxz 18 0.563410 1 Cd pz
91 -0.533545 2 Br dxy 68 -0.357794 2 Br pz
17 -0.211605 1 Cd py 71 -0.210826 2 Br pz
113 0.211217 2 Br fyyz 115 0.210905 2 Br fzzz
80 0.207227 2 Br dxz 33 -0.205224 1 Cd dxz
Vector 39 Occ=0.000000D+00 E=-2.495120D-02
MO Center= 7.0D-01, 4.6D-08, 1.7D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.427041 2 Br dxy 17 0.576964 1 Cd py
92 0.535967 2 Br dxz 67 -0.368496 2 Br py
18 0.216696 1 Cd pz 112 0.217439 2 Br fyyy
32 -0.215019 1 Cd dxy 114 0.216092 2 Br fyzz
70 -0.211149 2 Br py 61 -0.209039 2 Br py
Vector 40 Occ=0.000000D+00 E=-1.136779D-02
MO Center= -8.9D-01, -2.7D-08, -2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.172270 1 Cd s 6 -2.880441 1 Cd s
53 1.150775 2 Br s 36 -0.849680 1 Cd dzz
31 -0.839914 1 Cd dxx 34 -0.835764 1 Cd dyy
52 -0.780770 2 Br s 69 -0.613774 2 Br px
25 -0.569477 1 Cd dxx 28 -0.570691 1 Cd dyy
Vector 41 Occ=0.000000D+00 E= 1.946578D-02
MO Center= -3.5D-01, 4.4D-09, 4.5D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.689900 1 Cd s 16 2.742963 1 Cd px
53 -2.293535 2 Br s 52 1.828065 2 Br s
69 1.777924 2 Br px 66 1.356663 2 Br px
90 -1.253272 2 Br dxx 109 -0.512119 2 Br fxyy
111 -0.513693 2 Br fxzz 13 -0.471371 1 Cd px
Vector 42 Occ=0.000000D+00 E= 5.041795D-02
MO Center= -9.9D-01, -6.1D-09, -2.2D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325616 1 Cd py 17 -1.269414 1 Cd py
67 0.762187 2 Br py 61 0.618928 2 Br py
15 0.497873 1 Cd pz 18 -0.476765 1 Cd pz
112 -0.441795 2 Br fyyy 114 -0.441650 2 Br fyzz
58 0.390722 2 Br py 107 -0.316627 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 5.056945D-02
MO Center= -1.0D+00, 6.1D-10, -1.5D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.322930 1 Cd pz 18 -1.268923 1 Cd pz
68 0.803678 2 Br pz 62 0.659871 2 Br pz
14 -0.496864 1 Cd py 17 0.476581 1 Cd py
113 -0.465450 2 Br fyyz 115 -0.465844 2 Br fzzz
59 0.413768 2 Br pz 108 -0.338767 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 8.762429D-02
MO Center= 1.2D+00, -5.3D-09, -5.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.485459 2 Br s 6 -3.520189 1 Cd s
93 -2.455911 2 Br dyy 95 -2.426414 2 Br dzz
69 -2.266286 2 Br px 52 2.163739 2 Br s
90 -1.421880 2 Br dxx 89 -1.231643 2 Br dzz
87 -1.215400 2 Br dyy 51 -1.201124 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.137120D-01
MO Center= 2.3D+00, 1.0D-09, 6.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.293011 2 Br s 52 2.895340 2 Br s
66 -2.570399 2 Br px 90 -1.933991 2 Br dxx
60 -1.915219 2 Br px 93 -1.476377 2 Br dyy
95 -1.474928 2 Br dzz 106 1.331098 2 Br fxxx
109 1.318441 2 Br fxyy 111 1.321137 2 Br fxzz
Vector 46 Occ=0.000000D+00 E= 1.343830D-01
MO Center= 1.7D+00, 2.0D-09, -5.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.491403 2 Br pz 62 2.503404 2 Br pz
108 -1.799149 2 Br fxxz 113 -1.774570 2 Br fyyz
115 -1.774512 2 Br fzzz 59 1.553862 2 Br pz
71 -1.499139 2 Br pz 67 -1.311283 2 Br py
65 -1.252298 2 Br pz 98 -0.996254 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 1.368177D-01
MO Center= 1.7D+00, -3.4D-09, -1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.488996 2 Br py 61 2.481032 2 Br py
107 -1.787173 2 Br fxxy 112 -1.772753 2 Br fyyy
114 -1.766649 2 Br fyzz 58 1.543662 2 Br py
70 -1.492988 2 Br py 68 1.310381 2 Br pz
64 -1.250464 2 Br py 97 -0.991395 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 1.915881D-01
MO Center= 5.5D-01, -2.1D-08, -2.1D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.909670 2 Br px 60 2.164856 2 Br px
106 -1.851538 2 Br fxxx 109 -1.689309 2 Br fxyy
111 -1.676232 2 Br fxzz 13 1.614879 1 Cd px
90 -1.558608 2 Br dxx 5 -1.389936 1 Cd s
57 1.301829 2 Br px 63 -1.089329 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.362644D-01
MO Center= -1.0D+00, 7.5D-11, -2.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.458716 1 Cd dyz 34 -0.638461 1 Cd dyy
36 0.638461 1 Cd dzz 29 -0.497744 1 Cd dyz
110 -0.404371 2 Br fxyz 23 -0.380236 1 Cd dyz
88 -0.291008 2 Br dyz 28 0.217856 1 Cd dyy
30 -0.217855 1 Cd dzz 109 0.176979 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.366222D-01
MO Center= -1.0D+00, -1.6D-10, 1.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.278889 1 Cd dyz 34 0.730789 1 Cd dyy
36 -0.730180 1 Cd dzz 29 -0.436205 1 Cd dyz
110 -0.351952 2 Br fxyz 23 -0.333204 1 Cd dyz
28 -0.250485 1 Cd dyy 30 0.247825 1 Cd dzz
88 -0.244648 2 Br dyz 111 0.216471 2 Br fxzz
Vector 51 Occ=0.000000D+00 E= 3.122383D-01
MO Center= -4.5D-01, 1.6D-10, -3.5D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.785781 1 Cd dxz 108 0.993198 2 Br fxxz
68 -0.821367 2 Br pz 32 -0.670700 1 Cd dxy
27 -0.550868 1 Cd dxz 21 -0.448521 1 Cd dxz
92 0.446660 2 Br dxz 62 -0.444023 2 Br pz
107 -0.373023 2 Br fxxy 86 0.340703 2 Br dxz
Vector 52 Occ=0.000000D+00 E= 3.128070D-01
MO Center= -4.6D-01, 1.7D-10, 4.7D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.795874 1 Cd dxy 107 0.992651 2 Br fxxy
67 -0.839029 2 Br py 33 0.674491 1 Cd dxz
26 -0.552871 1 Cd dxy 91 0.486743 2 Br dxy
20 -0.448691 1 Cd dxy 61 -0.448227 2 Br py
108 0.372818 2 Br fxxz 17 0.315286 1 Cd py
Vector 53 Occ=0.000000D+00 E= 3.701180D-01
MO Center= 1.6D+00, -2.4D-10, -8.1D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.640203 2 Br dyz 94 -1.425168 2 Br dyz
87 -0.717192 2 Br dyy 89 0.717182 2 Br dzz
93 0.623165 2 Br dyy 95 -0.623158 2 Br dzz
35 0.328921 1 Cd dyz 76 -0.260126 2 Br dyz
110 -0.218386 2 Br fxyz 34 -0.143823 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.716106D-01
MO Center= 1.0D+00, -2.5D-09, -2.5D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.216998 1 Cd s 53 -3.211969 2 Br s
52 2.060183 2 Br s 90 -1.951894 2 Br dxx
66 1.865921 2 Br px 16 1.811952 1 Cd px
69 1.318339 2 Br px 89 -1.098511 2 Br dzz
95 1.005714 2 Br dzz 31 0.992938 1 Cd dxx
Vector 55 Occ=0.000000D+00 E= 3.761184D-01
MO Center= 1.6D+00, 1.3D-09, -2.8D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.108731 2 Br dxz 86 2.068858 2 Br dxz
91 0.791993 2 Br dxy 85 -0.777017 2 Br dxy
108 -0.684019 2 Br fxxz 18 -0.371774 1 Cd pz
33 -0.360768 1 Cd dxz 62 0.311985 2 Br pz
74 -0.301781 2 Br dxz 107 0.256901 2 Br fxxy
Vector 56 Occ=0.000000D+00 E= 3.771998D-01
MO Center= 1.3D+00, -1.6D-09, 3.3D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.906778 1 Cd s 52 1.685300 2 Br s
53 -1.685713 2 Br s 90 -1.270747 2 Br dxx
88 -1.230291 2 Br dyz 87 -1.209608 2 Br dyy
66 1.181722 2 Br px 16 1.088437 1 Cd px
94 1.064388 2 Br dyz 93 0.839403 2 Br dyy
Vector 57 Occ=0.000000D+00 E= 3.804648D-01
MO Center= 1.6D+00, 1.0D-09, 3.8D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.093852 2 Br dxy 85 2.072776 2 Br dxy
92 -0.786404 2 Br dxz 86 0.778489 2 Br dxz
107 -0.685790 2 Br fxxy 17 -0.365127 1 Cd py
32 -0.339046 1 Cd dxy 61 0.330935 2 Br py
73 -0.304122 2 Br dxy 108 -0.257569 2 Br fxxz
Vector 58 Occ=0.000000D+00 E= 4.895741D-01
MO Center= 4.2D-01, 7.2D-09, 7.1D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.570412 2 Br s 5 -4.055327 1 Cd s
84 -2.266998 2 Br dxx 31 1.891105 1 Cd dxx
60 1.822166 2 Br px 66 1.669878 2 Br px
93 -1.635847 2 Br dyy 95 -1.589346 2 Br dzz
51 -1.545208 2 Br s 53 1.498007 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.401965D-01
MO Center= 1.6D+00, 4.7D-10, 2.1D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.129551 2 Br fxyz 109 -1.368443 2 Br fxyy
111 1.368444 2 Br fxzz 35 0.332077 1 Cd dyz
100 -0.332974 2 Br fxyz 34 -0.145205 1 Cd dyy
36 0.145205 1 Cd dzz 99 0.145597 2 Br fxyy
101 -0.145598 2 Br fxzz 23 -0.086265 1 Cd dyz
Vector 60 Occ=0.000000D+00 E= 5.424375D-01
MO Center= 1.7D+00, -6.8D-10, 1.8D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.269475 2 Br fyzz 113 1.198756 2 Br fyyz
112 -0.747945 2 Br fyyy 115 -0.422372 2 Br fzzz
104 -0.247032 2 Br fyzz 103 -0.136929 2 Br fyyz
102 0.084091 2 Br fyyy 105 0.040970 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.428809D-01
MO Center= 1.6D+00, 1.8D-09, 3.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.739378 2 Br fxyz 111 -1.647847 2 Br fxzz
109 1.484552 2 Br fxyy 100 -0.295001 2 Br fxyz
35 0.288620 1 Cd dyz 99 -0.195547 2 Br fxyy
52 0.190588 2 Br s 34 0.189082 1 Cd dyy
101 0.141778 2 Br fxzz 36 -0.140946 1 Cd dzz
Vector 62 Occ=0.000000D+00 E= 5.433370D-01
MO Center= 1.7D+00, -1.8D-09, -7.5D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.238065 2 Br fyyz 114 -1.279168 2 Br fyzz
115 -0.778013 2 Br fzzz 112 0.341238 2 Br fyyy
103 -0.256848 2 Br fyyz 104 0.110505 2 Br fyzz
105 0.074156 2 Br fzzz 61 0.073046 2 Br py
102 -0.067329 2 Br fyyy 67 0.065238 2 Br py
Vector 63 Occ=0.000000D+00 E= 6.427731D-01
MO Center= 1.1D+00, -2.7D-09, 7.6D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.234122 2 Br fxxz 62 -1.809643 2 Br pz
33 -1.286438 1 Cd dxz 107 -1.214676 2 Br fxxy
92 -1.018418 2 Br dxz 59 -0.943063 2 Br pz
61 0.679674 2 Br py 103 0.543555 2 Br fyyz
105 0.540615 2 Br fzzz 86 0.490813 2 Br dxz
Vector 64 Occ=0.000000D+00 E= 6.462667D-01
MO Center= 1.1D+00, 1.9D-08, 7.3D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.305216 2 Br fxxy 61 -1.945508 2 Br py
32 -1.272425 1 Cd dxy 108 1.241372 2 Br fxxz
58 -1.012456 2 Br py 91 -1.014572 2 Br dxy
62 -0.730688 2 Br pz 102 0.586515 2 Br fyyy
104 0.577807 2 Br fyzz 67 -0.520163 2 Br py
Vector 65 Occ=0.000000D+00 E= 6.859121D-01
MO Center= 1.8D+00, -3.5D-08, -3.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.968657 2 Br s 5 -7.582183 1 Cd s
51 -6.218115 2 Br s 53 5.679921 2 Br s
87 -4.818480 2 Br dyy 89 -4.837150 2 Br dzz
84 -4.689952 2 Br dxx 90 -4.576106 2 Br dxx
93 -4.261796 2 Br dyy 95 -4.248412 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 7.256062D-01
MO Center= 1.7D+00, -3.9D-09, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.365859 2 Br pz 113 -5.031328 2 Br fyyz
115 -5.021398 2 Br fzzz 59 4.912331 2 Br pz
68 4.385456 2 Br pz 108 -4.396129 2 Br fxxz
61 -3.517294 2 Br py 98 -2.695474 2 Br fxxz
103 -2.682613 2 Br fyyz 105 -2.684529 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 7.299424D-01
MO Center= 1.7D+00, 1.5D-08, 5.7D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.386043 2 Br py 112 -5.038633 2 Br fyyy
114 -5.013180 2 Br fyzz 58 4.924413 2 Br py
67 4.382086 2 Br py 107 -4.359314 2 Br fxxy
62 3.524868 2 Br pz 97 -2.709434 2 Br fxxy
102 -2.693798 2 Br fyyy 104 -2.695852 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 7.345924D-01
MO Center= 1.4D+00, 1.8D-08, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.019320 2 Br px 109 -5.633006 2 Br fxyy
111 -5.600958 2 Br fxzz 57 5.264681 2 Br px
106 -5.258893 2 Br fxxx 66 4.826718 2 Br px
99 -2.904986 2 Br fxyy 101 -2.910010 2 Br fxzz
96 -2.825363 2 Br fxxx 63 -2.712775 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.720449D-01
MO Center= -5.5D-02, 1.1D-08, 1.2D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.147146 2 Br s 4 3.278583 1 Cd s
6 -3.080899 1 Cd s 52 2.874813 2 Br s
66 -1.675127 2 Br px 93 -1.644521 2 Br dyy
95 -1.638104 2 Br dzz 109 1.597466 2 Br fxyy
111 1.568448 2 Br fxzz 51 -1.116908 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.965541D-01
MO Center= -1.5D-02, 7.9D-09, 8.0D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.491760 1 Cd s 4 -4.109486 1 Cd s
31 -4.077618 1 Cd dxx 66 -2.850989 2 Br px
90 2.115901 2 Br dxx 34 -2.092164 1 Cd dyy
36 -2.094426 1 Cd dzz 13 -1.920147 1 Cd px
109 1.878566 2 Br fxyy 111 1.856053 2 Br fxzz
Vector 71 Occ=0.000000D+00 E= 1.340265D+00
MO Center= 3.4D-01, 2.1D-08, 2.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.632130 1 Cd s 52 -45.904667 2 Br s
34 -16.602515 1 Cd dyy 36 -16.602416 1 Cd dzz
31 -16.489722 1 Cd dxx 51 13.575752 2 Br s
84 13.617128 2 Br dxx 87 13.171003 2 Br dyy
89 13.169821 2 Br dzz 28 -8.202373 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.560311D+00
MO Center= -4.5D-01, 8.3D-08, 8.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.387609 1 Cd s 52 44.329376 2 Br s
31 -17.069722 1 Cd dxx 34 -16.286205 1 Cd dyy
36 -16.286154 1 Cd dzz 51 -13.498426 2 Br s
87 -12.850852 2 Br dyy 89 -12.853831 2 Br dzz
84 -12.723859 2 Br dxx 53 8.348335 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.568892D+00
MO Center= -1.0D+00, -9.3D-08, -3.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.278510 1 Cd py 14 -1.470906 1 Cd py
8 -1.115482 1 Cd py 12 0.855740 1 Cd pz
61 -0.826632 2 Br py 97 0.725513 2 Br fxxy
15 -0.552428 1 Cd pz 79 -0.541422 2 Br dxy
17 0.530315 1 Cd py 85 0.507400 2 Br dxy
Vector 74 Occ=0.000000D+00 E= 1.569358D+00
MO Center= -1.0D+00, 1.6D-08, -4.0D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.272253 1 Cd pz 15 -1.465792 1 Cd pz
9 -1.112770 1 Cd pz 11 -0.853390 1 Cd py
62 -0.850308 2 Br pz 98 0.753094 2 Br fxxz
80 -0.555298 2 Br dxz 14 0.550507 1 Cd py
18 0.528234 1 Cd pz 86 0.520201 2 Br dxz
Vector 75 Occ=0.000000D+00 E= 1.664577D+00
MO Center= 1.6D+00, 1.1D-10, 1.5D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.052431 2 Br dyz 88 -2.030798 2 Br dyz
81 -0.897454 2 Br dyy 83 0.897454 2 Br dzz
87 0.887996 2 Br dyy 89 -0.887993 2 Br dzz
94 0.829689 2 Br dyz 76 -0.597027 2 Br dyz
93 -0.362791 2 Br dyy 95 0.362795 2 Br dzz
Vector 76 Occ=0.000000D+00 E= 1.668054D+00
MO Center= 1.6D+00, 1.8D-10, 1.8D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.794402 2 Br dyz 88 -1.775205 2 Br dyz
89 1.154286 2 Br dzz 83 -1.040314 2 Br dzz
81 1.011539 2 Br dyy 87 -0.875614 2 Br dyy
94 0.725251 2 Br dyz 76 -0.521880 2 Br dyz
5 -0.498069 1 Cd s 93 0.452693 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.678173D+00
MO Center= 1.4D+00, 8.4D-11, -3.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.482575 2 Br dxz 80 2.449082 2 Br dxz
92 1.067578 2 Br dxz 85 0.932429 2 Br dxy
79 -0.919849 2 Br dxy 74 -0.706807 2 Br dxz
12 0.637371 1 Cd pz 62 -0.549396 2 Br pz
108 0.549321 2 Br fxxz 98 -0.484736 2 Br fxxz
Vector 78 Occ=0.000000D+00 E= 1.679175D+00
MO Center= 1.4D+00, -6.0D-10, -1.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.491994 2 Br dxy 79 2.456499 2 Br dxy
91 1.073840 2 Br dxy 86 -0.935966 2 Br dxz
80 0.922635 2 Br dxz 73 -0.708785 2 Br dxy
11 0.619398 1 Cd py 61 -0.570049 2 Br py
107 0.538845 2 Br fxxy 97 -0.458959 2 Br fxxy
Vector 79 Occ=0.000000D+00 E= 1.715920D+00
MO Center= 1.7D+00, 5.1D-10, 1.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.214730 2 Br fxyz 110 -2.842842 2 Br fxyz
99 -1.843082 2 Br fxyy 101 1.842792 2 Br fxzz
109 1.242919 2 Br fxyy 111 -1.243209 2 Br fxzz
82 0.167368 2 Br dyz 88 -0.165533 2 Br dyz
29 -0.134252 1 Cd dyz 23 0.123696 1 Cd dyz
Vector 80 Occ=0.000000D+00 E= 1.716687D+00
MO Center= 1.2D+00, -6.1D-09, -6.8D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.085756 1 Cd s 52 15.163471 2 Br s
31 -6.289307 1 Cd dxx 34 -5.850238 1 Cd dyy
36 -5.847163 1 Cd dzz 60 -5.432031 2 Br px
87 -5.147445 2 Br dyy 89 -5.063631 2 Br dzz
51 -4.514985 2 Br s 57 -3.103832 2 Br px
Vector 81 Occ=0.000000D+00 E= 1.719626D+00
MO Center= 1.7D+00, 6.5D-10, 4.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.664794 2 Br fxyz 110 -2.468961 2 Br fxyz
5 -2.288209 1 Cd s 101 -2.298756 2 Br fxzz
99 1.891951 2 Br fxyy 109 -1.484745 2 Br fxyy
52 -1.401907 2 Br s 111 1.338523 2 Br fxzz
31 0.630780 1 Cd dxx 36 0.616784 1 Cd dzz
Vector 82 Occ=0.000000D+00 E= 1.723091D+00
MO Center= 1.7D+00, -4.9D-10, -3.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.040828 2 Br fyzz 114 -2.057099 2 Br fyzz
103 1.623220 2 Br fyyz 113 -1.056681 2 Br fyyz
102 -1.009101 2 Br fyyy 112 0.665436 2 Br fyyy
105 -0.553030 2 Br fzzz 115 0.406288 2 Br fzzz
98 0.091375 2 Br fxxz 62 -0.054147 2 Br pz
Vector 83 Occ=0.000000D+00 E= 1.723830D+00
MO Center= 1.7D+00, -8.7D-10, -4.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.012261 2 Br fyyz 113 -1.997503 2 Br fyyz
104 -1.669135 2 Br fyzz 114 1.195476 2 Br fyzz
105 -1.025106 2 Br fzzz 115 0.716721 2 Br fzzz
102 0.500369 2 Br fyyy 97 0.285713 2 Br fxxy
112 -0.263028 2 Br fyyy 107 -0.154894 2 Br fxxy
Vector 84 Occ=0.000000D+00 E= 1.771839D+00
MO Center= 1.7D+00, -2.2D-09, 6.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.983938 2 Br fxxz 108 -2.815177 2 Br fxxz
103 -1.196704 2 Br fyyz 62 1.185076 2 Br pz
105 -1.144392 2 Br fzzz 97 -1.120684 2 Br fxxy
107 1.057305 2 Br fxxy 86 -0.706492 2 Br dxz
59 0.682814 2 Br pz 80 0.598371 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 1.776563D+00
MO Center= 1.7D+00, 1.2D-08, 4.7D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.941152 2 Br fxxy 107 -2.859045 2 Br fxxy
61 1.337376 2 Br py 102 -1.237800 2 Br fyyy
98 1.104617 2 Br fxxz 108 -1.073778 2 Br fxxz
104 -1.062675 2 Br fyzz 58 0.773897 2 Br py
103 -0.692925 2 Br fyyz 85 -0.682419 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 1.876001D+00
MO Center= 1.5D+00, -1.7D-10, -1.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.421309 2 Br s 5 -4.637541 1 Cd s
99 -2.916651 2 Br fxyy 101 -2.828133 2 Br fxzz
60 2.446496 2 Br px 84 -1.995412 2 Br dxx
109 1.959154 2 Br fxyy 111 1.901627 2 Br fxzz
106 -1.867272 2 Br fxxx 51 -1.845870 2 Br s
Vector 87 Occ=0.000000D+00 E= 1.913846D+00
MO Center= 9.7D-02, -7.1D-08, -7.1D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.031006 1 Cd s 34 -14.517109 1 Cd dyy
36 -14.517125 1 Cd dzz 31 -13.739363 1 Cd dxx
60 -12.010207 2 Br px 52 11.874280 2 Br s
25 -7.369957 1 Cd dxx 28 -7.347923 1 Cd dyy
30 -7.348714 1 Cd dzz 57 -6.888995 2 Br px
Vector 88 Occ=0.000000D+00 E= 2.028800D+00
MO Center= 1.4D+00, 1.8D-09, -3.7D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.548588 2 Br pz 59 13.502619 2 Br pz
61 -8.850051 2 Br py 65 -7.916285 2 Br pz
113 -7.590572 2 Br fyyz 115 -7.584587 2 Br fzzz
108 -7.492954 2 Br fxxz 98 -6.747576 2 Br fxxz
103 -6.556504 2 Br fyyz 105 -6.568217 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.031263D+00
MO Center= 1.4D+00, -9.3D-09, -3.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.434290 2 Br py 58 13.438484 2 Br py
62 8.807110 2 Br pz 64 -7.882314 2 Br py
112 -7.561147 2 Br fyyy 114 -7.545504 2 Br fyzz
107 -7.445818 2 Br fxxy 97 -6.736439 2 Br fxxy
102 -6.513655 2 Br fyyy 104 -6.541898 2 Br fyzz
Vector 90 Occ=0.000000D+00 E= 2.075965D+00
MO Center= 3.1D-01, 8.6D-08, 8.6D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.758593 1 Cd s 60 18.821721 2 Br px
52 11.135003 2 Br s 57 10.821477 2 Br px
31 -8.657599 1 Cd dxx 34 -8.144984 1 Cd dyy
36 -8.174279 1 Cd dzz 109 -6.979367 2 Br fxyy
111 -6.979037 2 Br fxzz 63 -6.471006 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.085519D+00
MO Center= -1.2D+00, -1.2D-09, -2.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.182918 1 Cd dyz 23 -1.481193 1 Cd dyz
35 -1.052455 1 Cd dyz 28 -0.957378 1 Cd dyy
30 0.957795 1 Cd dzz 22 0.649807 1 Cd dyy
24 -0.649712 1 Cd dzz 34 0.462051 1 Cd dyy
36 -0.461317 1 Cd dzz 110 -0.429007 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.085565D+00
MO Center= -1.2D+00, -1.2D-09, -8.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.914314 1 Cd dyz 23 -1.298903 1 Cd dyz
30 -1.217516 1 Cd dzz 28 0.964415 1 Cd dyy
35 -0.923046 1 Cd dyz 5 0.867611 1 Cd s
22 -0.769306 1 Cd dyy 34 -0.748752 1 Cd dyy
24 0.711181 1 Cd dzz 60 0.531417 2 Br px
Vector 93 Occ=0.000000D+00 E= 2.168647D+00
MO Center= -1.0D+00, -3.4D-08, -1.3D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.136362 2 Br py 58 3.527607 2 Br py
26 2.756500 1 Cd dxy 62 2.304425 2 Br pz
112 -2.222869 2 Br fyyy 114 -2.219682 2 Br fyzz
64 -2.115213 2 Br py 97 -2.016065 2 Br fxxy
20 -1.789253 1 Cd dxy 102 -1.621568 2 Br fyyy
Vector 94 Occ=0.000000D+00 E= 2.169089D+00
MO Center= -1.0D+00, 5.5D-09, -1.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.994434 2 Br pz 59 3.446104 2 Br pz
27 2.761193 1 Cd dxz 61 -2.251080 2 Br py
113 -2.174510 2 Br fyyz 115 -2.173386 2 Br fzzz
65 -2.066777 2 Br pz 98 -1.969954 2 Br fxxz
21 -1.792324 1 Cd dxz 33 -1.602791 1 Cd dxz
Vector 95 Occ=0.000000D+00 E= 2.361014D+00
MO Center= -1.2D+00, 2.3D-11, -1.9D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.060722 1 Cd fyyz 45 -1.172616 1 Cd fyzz
46 -0.685309 1 Cd fzzz 43 0.395482 1 Cd fyyy
Vector 96 Occ=0.000000D+00 E= 2.361014D+00
MO Center= -1.2D+00, -1.6D-10, 3.4D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.058347 1 Cd fyzz 44 1.179478 1 Cd fyyz
43 -0.687685 1 Cd fyyy 46 -0.388621 1 Cd fzzz
Vector 97 Occ=0.000000D+00 E= 2.362252D+00
MO Center= -1.2D+00, 2.5D-10, 5.6D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.889852 1 Cd fxyz 40 -1.288546 1 Cd fxyy
42 1.288480 1 Cd fxzz 100 -0.095527 2 Br fxyz
110 0.091766 2 Br fxyz 101 -0.042996 2 Br fxzz
99 0.042200 2 Br fxyy 109 -0.041420 2 Br fxyy
111 0.040418 2 Br fxzz 29 -0.026629 1 Cd dyz
Vector 98 Occ=0.000000D+00 E= 2.362253D+00
MO Center= -1.2D+00, 6.6D-10, 1.4D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.576788 1 Cd fxyz 40 1.448180 1 Cd fxyy
42 -1.441394 1 Cd fxzz 5 -0.220249 1 Cd s
60 -0.138129 2 Br px 109 0.097524 2 Br fxyy
101 0.088916 2 Br fxzz 100 -0.085617 2 Br fxyz
110 0.082105 2 Br fxyz 57 -0.078748 2 Br px
Vector 99 Occ=0.000000D+00 E= 2.367257D+00
MO Center= -6.2D-01, -2.0D-07, -2.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.712064 1 Cd s 60 11.151603 2 Br px
57 6.365169 2 Br px 34 -5.015407 1 Cd dyy
36 -5.016156 1 Cd dzz 109 -4.002465 2 Br fxyy
111 -4.004309 2 Br fxzz 25 -3.912729 1 Cd dxx
63 -3.792223 2 Br px 106 -3.791423 2 Br fxxx
Vector 100 Occ=0.000000D+00 E= 2.376737D+00
MO Center= -1.2D+00, 2.1D-07, 8.0D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.270783 1 Cd fxxy 61 1.458605 2 Br py
107 -0.903464 2 Br fxxy 39 0.852829 1 Cd fxxz
58 0.851372 2 Br py 45 -0.571846 1 Cd fyzz
43 -0.562966 1 Cd fyyy 62 0.547805 2 Br pz
64 -0.528983 2 Br py 102 -0.458331 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.377032D+00
MO Center= -1.2D+00, -3.5D-08, 9.3D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.270930 1 Cd fxxz 62 1.470541 2 Br pz
108 -0.905388 2 Br fxxz 59 0.857804 2 Br pz
38 -0.852885 1 Cd fxxy 46 -0.567384 1 Cd fzzz
44 -0.558649 1 Cd fyyz 61 -0.552283 2 Br py
65 -0.531899 2 Br pz 103 -0.462125 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.469631D+00
MO Center= -8.5D-01, 9.6D-09, 9.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.487172 2 Br px 52 6.061279 2 Br s
57 4.285458 2 Br px 106 -3.115814 2 Br fxxx
63 -2.498266 2 Br px 99 -2.486621 2 Br fxyy
101 -2.486765 2 Br fxzz 51 -2.026233 2 Br s
87 -1.932886 2 Br dyy 89 -1.931500 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.542029D+00
MO Center= -1.3D+00, 2.2D-09, 2.2D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.159746 1 Cd s 4 17.038299 1 Cd s
3 -6.445237 1 Cd s 25 -6.132407 1 Cd dxx
52 6.074718 2 Br s 28 -5.875398 1 Cd dyy
30 -5.875733 1 Cd dzz 34 -5.741237 1 Cd dyy
36 -5.741046 1 Cd dzz 22 -5.405584 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 4.020372D+00
MO Center= 1.4D+00, 3.1D-09, 3.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.584768 2 Br px 51 7.284285 2 Br s
49 -6.430178 2 Br s 52 -5.814819 2 Br s
5 5.187242 1 Cd s 50 -4.983168 2 Br s
57 -4.044978 2 Br px 87 2.896964 2 Br dyy
89 2.893166 2 Br dzz 84 2.868753 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.135687D+00
MO Center= 1.7D+00, 5.5D-10, -1.5D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.442247 2 Br pz 59 19.496271 2 Br pz
61 -13.696930 2 Br py 98 -13.160968 2 Br fxxz
103 -13.147689 2 Br fyyz 105 -13.144444 2 Br fzzz
108 -9.021722 2 Br fxxz 113 -9.049355 2 Br fyyz
115 -9.051465 2 Br fzzz 65 -8.442474 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.137966D+00
MO Center= 1.7D+00, -3.1D-09, -1.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.476353 2 Br py 58 19.517175 2 Br py
62 13.709752 2 Br pz 97 -13.165789 2 Br fxxy
102 -13.158163 2 Br fyyy 104 -13.151941 2 Br fyzz
107 -9.034013 2 Br fxxy 112 -9.058484 2 Br fyyy
114 -9.062078 2 Br fyzz 64 -8.456566 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.207874D+00
MO Center= 1.8D+00, 1.9D-10, 2.0D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.012452 2 Br px 57 22.009530 2 Br px
99 -14.664902 2 Br fxyy 96 -14.587512 2 Br fxxx
101 -14.659104 2 Br fxzz 106 -10.572251 2 Br fxxx
109 -10.446013 2 Br fxyy 111 -10.449877 2 Br fxzz
63 -9.727923 2 Br px 5 7.367816 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.180137D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193855 1 Cd fxxy 43 -2.188395 1 Cd fyyy
45 -2.188427 1 Cd fyzz 11 2.037969 1 Cd py
8 1.740685 1 Cd py 61 0.862798 2 Br py
39 -0.823964 1 Cd fxxz 44 -0.821873 1 Cd fyyz
46 -0.821931 1 Cd fzzz 14 -0.797452 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.180682D+00
MO Center= -1.2D+00, 2.4D-09, -6.2D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193841 1 Cd fxxz 44 -2.188395 1 Cd fyyz
46 -2.188427 1 Cd fzzz 12 2.038096 1 Cd pz
9 1.740614 1 Cd pz 62 0.861304 2 Br pz
38 0.823959 1 Cd fxxy 43 0.821908 1 Cd fyyy
45 0.821966 1 Cd fyzz 15 -0.797505 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.348619D+00
MO Center= -1.2D+00, 3.6D-10, 3.6D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.557750 1 Cd s 10 -2.523884 1 Cd px
34 -2.511257 1 Cd dyy 36 -2.511201 1 Cd dzz
52 2.428586 2 Br s 37 2.401418 1 Cd fxxx
40 2.375018 1 Cd fxyy 42 2.375063 1 Cd fxzz
31 -2.022145 1 Cd dxx 7 -1.788264 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.032323D+00
MO Center= 1.6D+00, -2.4D-10, -2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.022487 2 Br s 52 41.866005 2 Br s
49 35.710944 2 Br s 51 -20.761858 2 Br s
84 -18.496227 2 Br dxx 87 -18.477663 2 Br dyy
89 -18.478895 2 Br dzz 78 -13.230226 2 Br dxx
81 -13.244606 2 Br dyy 83 -13.243331 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.052081D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.670032 1 Cd s 19 -15.350843 1 Cd dxx
22 -15.383814 1 Cd dyy 24 -15.383821 1 Cd dzz
5 15.200452 1 Cd s 2 -13.794169 1 Cd s
25 -5.550013 1 Cd dxx 28 -5.446270 1 Cd dyy
30 -5.446266 1 Cd dzz 3 4.177272 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.970404D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.466929 1 Cd s 2 -13.883655 1 Cd s
5 10.614559 1 Cd s 19 -10.574983 1 Cd dxx
22 -10.588804 1 Cd dyy 24 -10.588803 1 Cd dzz
3 6.533990 1 Cd s 1 4.385139 1 Cd s
25 -3.432233 1 Cd dxx 28 -3.383770 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.739093D+01
MO Center= 1.7D+00, 8.7D-14, 8.5D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.546763 2 Br s 72 -15.972618 2 Br dxx
75 -15.972414 2 Br dyy 77 -15.972400 2 Br dzz
48 15.302450 2 Br s 51 13.111646 2 Br s
50 5.216221 2 Br s 78 -4.088507 2 Br dxx
81 -4.089731 2 Br dyy 83 -4.089772 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190895D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.124535 1 Cd s 2 -6.035874 1 Cd s
19 -3.889739 1 Cd dxx 22 -3.894321 1 Cd dyy
24 -3.894321 1 Cd dzz 5 3.532054 1 Cd s
1 3.376000 1 Cd s 3 2.745304 1 Cd s
25 -1.184256 1 Cd dxx 28 -1.168029 1 Cd dyy
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 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 29 30
overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 37 36 39 38 40
overlap 0.997 0.988 0.998 0.995 1.000 0.903 0.999 0.999 0.998 0.902
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.985 1.000 0.997 0.991 0.994 0.998 0.999 0.995 1.000 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 56 53 57 54 55 58 60 62
overlap 0.993 0.999 0.973 0.999 0.993 0.979 1.000 0.991 0.998 0.996
alpha 61 62 63 64 65 66 67 68 69 70
beta 59 61 64 63 65 67 66 68 69 70
overlap 1.000 0.994 0.997 0.998 0.996 0.997 0.999 0.995 0.998 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 83 82
overlap 1.000 0.999 0.997 1.000 0.966 0.999 0.995 0.947 0.965 0.938
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 79 80 85 84 86 87 89 88 90
overlap 0.973 0.999 0.951 0.968 0.990 0.991 0.999 0.999 1.000 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 99 95 96 97 98 100
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.998 0.998 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
center of mass
--------------
x = -0.10118868 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1411.682513701292 0.000000000000
0.000000000000 0.000000000000 1411.682513701292
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.599716 -31.919456 -30.671876 61.991615
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 -16.832457 -245.800971 -223.461497 452.430011
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 -24.372345 -14.819330 -9.553015 0.000000
2 0 1 1 0.595097 -0.079957 0.675054 0.000000
2 0 0 2 -25.733321 -14.636470 -11.096851 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.361762 0.000000 0.000000 0.000010 -0.000000 -0.000000
2 Br 3.120767 0.000000 0.000000 -0.000010 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.20 | 2.53 |
----------------------------------------
| WALL | 0.24 | 2.75 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -2741.25524246 -3.4D-08 0.00001 0.00001 0.00029 0.00050 217.3
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.90123 -0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -2741.25524246 -3.4D-08 0.00001 0.00001 0.00029 0.00050 217.3
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.90123 -0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cd 48.0000 -1.24979076 0.00000000 0.00000000
2 Br 35.0000 1.65143908 0.00000000 0.00000000
Atomic Mass
-----------
Cd 113.903600
Br 79.916500
Effective nuclear repulsion energy (a.u.) 306.4279038790
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.1377231531 0.0000000000 0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.90123 0.33686
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Br | 1 Cd | 5.48253 | 2.90123
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 195.9s wall: 215.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Time after variat. SCF: 219.3
Time prior to 1st pass: 219.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240128
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.5,diis 1 -2741.2552424598 -2.87D+03 2.24D-07 2.03D-10 221.6
2.18D-07 2.57D-10
d= 0,ls=0.5,diis 2 -2741.2552424603 -5.42D-10 1.78D-07 1.08D-10 223.7
1.70D-07 1.45D-10
Total DFT energy = -2741.255242460619
One electron energy = -4119.754591697977
Coulomb energy = 1356.868361380871
Exchange-Corr. energy = -106.047305426428
Nuclear repulsion energy = 127.678293282916
Numeric. integr. density = 53.999999924395
Total iterative time = 6.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813157D+02
MO Center= 1.7D+00, -4.8D-16, -2.0D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000677 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209923D+01
MO Center= 1.7D+00, -5.7D-13, -2.3D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968911 2 Br s 49 -0.061196 2 Br s
52 -0.040517 2 Br s 50 -0.032369 2 Br s
72 0.030766 2 Br dxx 75 0.030844 2 Br dyy
77 0.030749 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601734D+01
MO Center= 1.7D+00, 1.2D-13, 4.6D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936287 2 Br py 56 0.351649 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.601162D+01
MO Center= 1.7D+00, 3.9D-13, 1.7D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000204 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600947D+01
MO Center= 1.7D+00, -9.4D-15, -2.5D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936286 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.684757D+00
MO Center= 1.7D+00, -8.4D-12, -3.2D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938191 2 Br s 51 0.062730 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.566186D+00
MO Center= 1.7D+00, -1.8D-12, -6.8D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940511 2 Br py 59 0.353235 2 Br pz
61 0.058536 2 Br py 64 0.036846 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.550308D+00
MO Center= 1.7D+00, 3.6D-12, 3.2D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007342 2 Br px 60 0.066113 2 Br px
63 0.036801 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.544245D+00
MO Center= 1.7D+00, -2.3D-12, -2.6D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939487 2 Br pz 58 -0.352851 2 Br py
62 0.055053 2 Br pz 65 0.035974 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.228681D+00
MO Center= -1.3D+00, 8.3D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934271 1 Cd s 2 -0.737929 1 Cd s
4 0.425858 1 Cd s 1 0.205817 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.778870D+00
MO Center= -1.2D+00, -1.3D-08, -4.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823388 1 Cd py 9 0.309245 1 Cd pz
11 0.149712 1 Cd py 12 0.056228 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.778365D+00
MO Center= -1.2D+00, 2.4D-09, -5.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823415 1 Cd pz 8 -0.309255 1 Cd py
12 0.149695 1 Cd pz 11 -0.056222 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.777413D+00
MO Center= -1.2D+00, 3.4D-10, 3.8D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.879180 1 Cd px 10 0.159451 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.767672D+00
MO Center= 1.7D+00, 1.9D-12, 9.9D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.870705 2 Br dyz 75 0.793206 2 Br dyy
72 -0.590681 2 Br dxx 77 -0.202437 2 Br dzz
82 0.078052 2 Br dyz 81 0.071032 2 Br dyy
78 -0.053019 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.764875D+00
MO Center= 1.7D+00, 2.3D-12, 1.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.565812 2 Br dxy 74 0.588085 2 Br dxz
79 0.139555 2 Br dxy 80 0.052414 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.760322D+00
MO Center= 1.7D+00, 7.0D-13, 1.2D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.259407 2 Br dyz 75 -0.550685 2 Br dyy
77 0.550685 2 Br dzz 82 0.111407 2 Br dyz
81 -0.048714 2 Br dyy 83 0.048714 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.748395D+00
MO Center= 1.7D+00, 1.2D-12, 9.3D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.567359 2 Br dxz 73 -0.588666 2 Br dxy
80 0.135718 2 Br dxz 79 -0.050973 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.748047D+00
MO Center= 1.7D+00, 1.0D-12, 5.5D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.764568 2 Br dxx 77 -0.767850 2 Br dzz
76 0.674374 2 Br dyz 83 -0.066632 2 Br dzz
78 0.066047 2 Br dxx 82 0.058412 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.568657D-01
MO Center= 1.6D+00, 9.7D-12, 3.6D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.636102 2 Br s 52 0.406891 2 Br s
51 0.270332 2 Br s 5 0.081089 1 Cd s
53 0.052755 2 Br s 89 -0.050321 2 Br dzz
84 -0.039138 2 Br dxx 49 -0.038514 2 Br s
93 -0.037446 2 Br dyy 95 -0.037143 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-6.992253D-01
MO Center= -1.2D+00, 1.1D-10, -1.0D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.632355 1 Cd dxx 25 0.362949 1 Cd dxx
22 -0.359537 1 Cd dyy 24 -0.276631 1 Cd dzz
28 -0.207686 1 Cd dyy 31 0.162593 1 Cd dxx
30 -0.159960 1 Cd dzz 34 -0.091713 1 Cd dyy
23 -0.072502 1 Cd dyz 36 -0.070813 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.980725D-01
MO Center= -1.2D+00, -4.1D-09, -2.5D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.042861 1 Cd dxy 26 0.600201 1 Cd dxy
21 0.391675 1 Cd dxz 32 0.264555 1 Cd dxy
27 0.225422 1 Cd dxz 33 0.099361 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.974697D-01
MO Center= -1.2D+00, -4.1D-09, -8.4D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.841802 1 Cd dyz 29 0.484352 1 Cd dyz
22 -0.367799 1 Cd dyy 24 0.367775 1 Cd dzz
28 -0.211622 1 Cd dyy 30 0.211609 1 Cd dzz
35 0.211876 1 Cd dyz 34 -0.092572 1 Cd dyy
36 0.092567 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.974532D-01
MO Center= -1.2D+00, 2.1D-09, 4.4D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.731990 1 Cd dyz 24 -0.450238 1 Cd dzz
29 0.421166 1 Cd dyz 22 0.387469 1 Cd dyy
30 -0.259157 1 Cd dzz 28 0.222836 1 Cd dyy
35 0.184237 1 Cd dyz 36 -0.113545 1 Cd dzz
34 0.097300 1 Cd dyy 19 0.062595 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.973209D-01
MO Center= -1.2D+00, 4.1D-09, 1.0D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.043943 1 Cd dxz 27 0.600785 1 Cd dxz
20 -0.392082 1 Cd dxy 33 0.264104 1 Cd dxz
26 -0.225641 1 Cd dxy 32 -0.099191 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.504168D-01
MO Center= 1.6D+00, -2.2D-10, -8.1D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.368300 2 Br py 64 0.362662 2 Br py
67 0.181792 2 Br py 62 0.138326 2 Br pz
65 0.136208 2 Br pz 58 -0.123432 2 Br py
107 0.083558 2 Br fxxy 102 0.076680 2 Br fyyy
20 -0.074220 1 Cd dxy 112 0.074124 2 Br fyyy
Vector 26 Occ=1.000000D+00 E=-5.405812D-01
MO Center= 1.1D+00, -3.0D-09, -3.1D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.484966 1 Cd s 63 -0.332268 2 Br px
60 -0.323173 2 Br px 3 -0.193644 1 Cd s
4 -0.177114 1 Cd s 66 -0.155392 2 Br px
2 0.121606 1 Cd s 57 0.119799 2 Br px
19 -0.090892 1 Cd dxx 106 -0.085358 2 Br fxxx
Vector 27 Occ=1.000000D+00 E=-5.021636D-01
MO Center= 1.6D+00, -4.5D-11, 7.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.380932 2 Br pz 65 0.351886 2 Br pz
68 0.207042 2 Br pz 61 -0.143069 2 Br py
64 -0.132161 2 Br py 59 -0.111537 2 Br pz
108 0.085948 2 Br fxxz 67 -0.077760 2 Br py
113 0.072953 2 Br fyyz 103 0.068127 2 Br fyyz
Vector 28 Occ=1.000000D+00 E=-4.303932D-01
MO Center= -9.7D-01, 1.8D-08, 1.8D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.190639 1 Cd s 3 -0.437493 1 Cd s
4 -0.383862 1 Cd s 6 0.270897 1 Cd s
2 0.262445 1 Cd s 63 0.189881 2 Br px
60 0.162522 2 Br px 31 -0.102470 1 Cd dxx
36 -0.102365 1 Cd dzz 66 0.102637 2 Br px
Vector 29 Occ=0.000000D+00 E=-2.520341D-01
MO Center= -1.1D+00, -2.3D-08, -7.8D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.540862 1 Cd py 17 0.488273 1 Cd py
8 -0.249871 1 Cd py 15 0.203136 1 Cd pz
18 0.183385 1 Cd pz 91 -0.097959 2 Br dxy
9 -0.093846 1 Cd pz 85 -0.075248 2 Br dxy
64 -0.060543 2 Br py 11 -0.053400 1 Cd py
Vector 30 Occ=0.000000D+00 E=-2.487728D-01
MO Center= -1.2D+00, 5.2D-09, -1.0D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.544879 1 Cd pz 18 0.496713 1 Cd pz
9 -0.251276 1 Cd pz 14 -0.204645 1 Cd py
17 -0.186555 1 Cd py 8 0.094374 1 Cd py
92 -0.076934 2 Br dxz 62 -0.067580 2 Br pz
86 -0.064768 2 Br dxz 65 -0.058920 2 Br pz
Vector 31 Occ=0.000000D+00 E=-2.192193D-01
MO Center= -1.1D+00, 4.1D-09, 3.7D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.697423 1 Cd px 13 0.589927 1 Cd px
7 -0.260476 1 Cd px 66 0.227241 2 Br px
6 0.192211 1 Cd s 52 -0.167615 2 Br s
50 -0.164970 2 Br s 60 0.149672 2 Br px
51 -0.125318 2 Br s 63 0.111945 2 Br px
Vector 32 Occ=0.000000D+00 E=-1.380296D-01
MO Center= 1.1D+00, 4.9D-09, 5.2D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.637618 2 Br s 5 -1.547230 1 Cd s
90 -0.605235 2 Br dxx 51 -0.472074 2 Br s
95 -0.427950 2 Br dzz 84 -0.420255 2 Br dxx
16 -0.385981 1 Cd px 93 -0.326478 2 Br dyy
52 0.317998 2 Br s 69 -0.314438 2 Br px
Vector 33 Occ=0.000000D+00 E=-9.112464D-02
MO Center= 2.0D+00, -5.7D-08, -2.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.138631 2 Br py 71 0.427646 2 Br pz
61 -0.345650 2 Br py 67 -0.237822 2 Br py
17 -0.204167 1 Cd py 14 -0.171659 1 Cd py
62 -0.129819 2 Br pz 91 0.128543 2 Br dxy
85 0.110915 2 Br dxy 58 -0.093575 2 Br py
Vector 34 Occ=0.000000D+00 E=-8.991205D-02
MO Center= 2.5D+00, 5.6D-08, 2.1D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.321147 1 Cd s 69 1.191974 2 Br px
66 -0.601514 2 Br px 60 -0.470508 2 Br px
90 0.395544 2 Br dxx 6 -0.285787 1 Cd s
16 -0.253614 1 Cd px 52 -0.238357 2 Br s
109 0.232412 2 Br fxyy 111 0.218787 2 Br fxzz
Vector 35 Occ=0.000000D+00 E=-8.375253D-02
MO Center= 2.0D+00, -1.0D-09, -1.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.187320 2 Br pz 70 -0.445932 2 Br py
62 -0.411609 2 Br pz 68 -0.341470 2 Br pz
18 -0.206580 1 Cd pz 15 -0.179468 1 Cd pz
61 0.154591 2 Br py 59 -0.131204 2 Br pz
67 0.128249 2 Br py 113 0.125359 2 Br fyyz
Vector 36 Occ=0.000000D+00 E=-5.757195D-02
MO Center= 1.3D+00, 2.0D-08, 8.3D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.523764 1 Cd s 94 0.901084 2 Br dyz
93 0.711723 2 Br dyy 6 -0.581179 1 Cd s
95 -0.318665 2 Br dzz 53 -0.313840 2 Br s
36 -0.297060 1 Cd dzz 52 -0.251498 2 Br s
31 -0.246805 1 Cd dxx 87 0.216060 2 Br dyy
Vector 37 Occ=0.000000D+00 E=-5.687556D-02
MO Center= 1.6D+00, 3.5D-09, -1.3D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.089405 2 Br dyz 93 -0.476347 2 Br dyy
95 0.476348 2 Br dzz 88 0.184419 2 Br dyz
82 0.183027 2 Br dyz 76 -0.163239 2 Br dyz
35 0.105783 1 Cd dyz 110 -0.097716 2 Br fxyz
87 -0.080638 2 Br dyy 89 0.080638 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-5.331421D-02
MO Center= 7.5D-01, 1.1D-08, 7.1D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.354344 2 Br dxy 17 0.555032 1 Cd py
92 0.508662 2 Br dxz 67 -0.352416 2 Br py
85 0.243973 2 Br dxy 70 -0.224349 2 Br py
79 0.219101 2 Br dxy 18 0.208458 1 Cd pz
61 -0.209120 2 Br py 114 0.207622 2 Br fyzz
Vector 39 Occ=0.000000D+00 E=-3.771587D-02
MO Center= 7.0D-01, -2.1D-06, 5.5D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.397698 2 Br dxz 18 0.607048 1 Cd pz
91 -0.524945 2 Br dxy 68 -0.381921 2 Br pz
62 -0.248893 2 Br pz 115 0.230541 2 Br fzzz
17 -0.227994 1 Cd py 33 -0.228979 1 Cd dxz
113 0.228377 2 Br fyyz 80 0.210074 2 Br dxz
Vector 40 Occ=0.000000D+00 E=-3.769249D-02
MO Center= -9.0D-01, 2.1D-06, -5.5D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.465649 1 Cd s 6 -2.252029 1 Cd s
53 1.002889 2 Br s 34 -0.752453 1 Cd dyy
36 -0.714299 1 Cd dzz 31 -0.707633 1 Cd dxx
13 -0.584063 1 Cd px 30 -0.505826 1 Cd dzz
25 -0.494336 1 Cd dxx 69 -0.490379 2 Br px
Vector 41 Occ=0.000000D+00 E=-1.028450D-03
MO Center= -1.1D-01, 1.0D-08, 5.2D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.006498 1 Cd s 16 2.744022 1 Cd px
53 -2.363253 2 Br s 52 1.882451 2 Br s
69 1.775744 2 Br px 66 1.636315 2 Br px
90 -1.188216 2 Br dxx 5 -1.040789 1 Cd s
60 0.689135 2 Br px 109 -0.672485 2 Br fxyy
Vector 42 Occ=0.000000D+00 E= 2.329108D-02
MO Center= -1.0D+00, -3.5D-08, -1.3D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325882 1 Cd py 17 -1.285372 1 Cd py
67 0.770462 2 Br py 61 0.641269 2 Br py
15 0.497972 1 Cd pz 18 -0.482758 1 Cd pz
112 -0.442078 2 Br fyyy 114 -0.443773 2 Br fyzz
58 0.399086 2 Br py 107 -0.326386 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 2.665686D-02
MO Center= -9.8D-01, 5.7D-09, -1.4D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.335664 1 Cd pz 18 -1.278951 1 Cd pz
68 0.658750 2 Br pz 62 0.571236 2 Br pz
14 -0.501646 1 Cd py 17 0.480346 1 Cd py
113 -0.391912 2 Br fyyz 115 -0.393046 2 Br fzzz
59 0.356329 2 Br pz 108 -0.285854 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 7.307137D-02
MO Center= 1.3D+00, 1.3D-09, 3.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.112147 2 Br s 6 -3.486200 1 Cd s
69 -2.325518 2 Br px 95 -2.304333 2 Br dzz
93 -2.207000 2 Br dyy 52 1.758497 2 Br s
90 -1.146599 2 Br dxx 87 -1.120038 2 Br dyy
89 -1.088129 2 Br dzz 51 -1.061301 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.016112D-01
MO Center= 2.4D+00, -5.2D-09, -1.6D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.827459 2 Br s 52 2.968261 2 Br s
66 -2.326355 2 Br px 90 -2.086395 2 Br dxx
60 -1.792968 2 Br px 93 -1.662718 2 Br dyy
95 -1.660098 2 Br dzz 84 -1.212988 2 Br dxx
106 1.212647 2 Br fxxx 109 1.207644 2 Br fxyy
Vector 46 Occ=0.000000D+00 E= 1.162659D-01
MO Center= 1.8D+00, -2.3D-09, -7.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.424302 2 Br py 61 2.400851 2 Br py
107 -1.725628 2 Br fxxy 114 -1.705364 2 Br fyzz
112 -1.688769 2 Br fyyy 70 -1.530842 2 Br py
58 1.492861 2 Br py 68 1.286098 2 Br pz
64 -1.210656 2 Br py 102 -0.965792 2 Br fyyy
Vector 47 Occ=0.000000D+00 E= 1.283635D-01
MO Center= 1.8D+00, 1.5D-09, -3.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.495270 2 Br pz 62 2.512473 2 Br pz
108 -1.786676 2 Br fxxz 115 -1.777728 2 Br fzzz
113 -1.760503 2 Br fyyz 59 1.558969 2 Br pz
71 -1.504469 2 Br pz 67 -1.312752 2 Br py
65 -1.254874 2 Br pz 103 -1.006894 2 Br fyyz
Vector 48 Occ=0.000000D+00 E= 1.757476D-01
MO Center= 6.5D-01, -1.9D-08, -2.0D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.909753 2 Br px 60 2.244326 2 Br px
106 -1.891787 2 Br fxxx 111 -1.735865 2 Br fxzz
109 -1.655743 2 Br fxyy 13 1.523391 1 Cd px
90 -1.463794 2 Br dxx 57 1.355934 2 Br px
5 -1.139342 1 Cd s 63 -1.129897 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.106502D-01
MO Center= -1.0D+00, -1.7D-09, -2.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.452008 1 Cd dyz 34 -0.635564 1 Cd dyy
36 0.635529 1 Cd dzz 29 -0.501745 1 Cd dyz
23 -0.386442 1 Cd dyz 110 -0.377986 2 Br fxyz
88 -0.327328 2 Br dyz 28 0.219612 1 Cd dyy
30 -0.219617 1 Cd dzz 22 0.169148 1 Cd dyy
Vector 50 Occ=0.000000D+00 E= 2.108380D-01
MO Center= -1.0D+00, -2.0D-09, -1.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.269767 1 Cd dyz 34 0.759499 1 Cd dyy
36 -0.690992 1 Cd dzz 29 -0.438672 1 Cd dyz
23 -0.337890 1 Cd dyz 110 -0.326799 2 Br fxyz
88 -0.283281 2 Br dyz 109 -0.275100 2 Br fxyy
30 0.254787 1 Cd dzz 28 -0.246320 1 Cd dyy
Vector 51 Occ=0.000000D+00 E= 2.829971D-01
MO Center= -4.0D-01, -5.1D-09, -2.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.744523 1 Cd dxy 107 0.888836 2 Br fxxy
67 -0.800613 2 Br py 33 0.655205 1 Cd dxz
26 -0.550597 1 Cd dxy 85 0.533955 2 Br dxy
20 -0.451809 1 Cd dxy 61 -0.359960 2 Br py
108 0.333828 2 Br fxxz 68 -0.300693 2 Br pz
Vector 52 Occ=0.000000D+00 E= 2.915428D-01
MO Center= -4.5D-01, -3.4D-10, -1.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.803097 1 Cd dxz 108 0.928349 2 Br fxxz
68 -0.859668 2 Br pz 32 -0.677204 1 Cd dxy
27 -0.561330 1 Cd dxz 21 -0.456553 1 Cd dxz
92 0.435185 2 Br dxz 62 -0.428929 2 Br pz
86 0.370046 2 Br dxz 107 -0.348668 2 Br fxxy
Vector 53 Occ=0.000000D+00 E= 3.340569D-01
MO Center= 1.5D+00, 5.4D-10, 1.4D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.555878 2 Br s 6 -1.328461 1 Cd s
88 1.314763 2 Br dyz 94 -1.196167 2 Br dyz
93 -1.110441 2 Br dyy 87 0.952706 2 Br dyy
90 0.749423 2 Br dxx 16 -0.709065 1 Cd px
66 -0.684031 2 Br px 69 -0.605277 2 Br px
Vector 54 Occ=0.000000D+00 E= 3.368122D-01
MO Center= 1.6D+00, 7.2D-10, 1.5D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.612299 2 Br dyz 94 -1.462571 2 Br dyz
87 -0.705009 2 Br dyy 89 0.705007 2 Br dzz
93 0.639544 2 Br dyy 95 -0.639530 2 Br dzz
35 0.361751 1 Cd dyz 76 -0.258515 2 Br dyz
110 -0.214924 2 Br fxyz 34 -0.158184 1 Cd dyy
Vector 55 Occ=0.000000D+00 E= 3.444011D-01
MO Center= 1.6D+00, -6.3D-10, -5.9D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.183110 2 Br dxy 85 1.993846 2 Br dxy
92 -0.819929 2 Br dxz 86 0.748846 2 Br dxz
107 -0.732937 2 Br fxxy 32 -0.535121 1 Cd dxy
17 -0.393817 1 Cd py 61 0.301053 2 Br py
73 -0.290200 2 Br dxy 108 -0.275275 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 3.576499D-01
MO Center= 8.5D-01, -4.0D-10, -2.7D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.532007 1 Cd s 53 -3.310392 2 Br s
52 2.691328 2 Br s 90 -2.253071 2 Br dxx
66 2.156871 2 Br px 16 1.971590 1 Cd px
69 1.406847 2 Br px 31 1.242156 1 Cd dxx
89 -1.116553 2 Br dzz 5 -0.892669 1 Cd s
Vector 57 Occ=0.000000D+00 E= 3.667129D-01
MO Center= 1.7D+00, -4.0D-10, 4.6D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.130199 2 Br dxz 86 2.056070 2 Br dxz
91 0.800057 2 Br dxy 85 -0.772216 2 Br dxy
108 -0.671224 2 Br fxxz 33 -0.403199 1 Cd dxz
18 -0.361802 1 Cd pz 62 0.300526 2 Br pz
74 -0.301302 2 Br dxz 107 0.252098 2 Br fxxy
Vector 58 Occ=0.000000D+00 E= 4.644654D-01
MO Center= 4.4D-01, 6.5D-09, 7.3D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -4.479583 2 Br s 5 4.100484 1 Cd s
84 2.256192 2 Br dxx 31 -1.916595 1 Cd dxx
60 -1.669545 2 Br px 95 1.672723 2 Br dzz
66 -1.621543 2 Br px 53 -1.561433 2 Br s
93 1.567570 2 Br dyy 51 1.536398 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.103939D-01
MO Center= 1.6D+00, -6.4D-10, -2.6D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.176983 2 Br fyzz 113 1.346275 2 Br fyyz
112 -0.799739 2 Br fyyy 115 -0.251744 2 Br fzzz
104 -0.230327 2 Br fyzz 62 -0.202621 2 Br pz
68 -0.151737 2 Br pz 59 -0.099059 2 Br pz
105 0.097601 2 Br fzzz 33 0.085368 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 5.105104D-01
MO Center= 1.6D+00, -4.1D-10, -1.7D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.289551 2 Br fyyz 114 -1.045636 2 Br fyzz
115 -0.686676 2 Br fzzz 112 0.552117 2 Br fyyy
61 -0.206828 2 Br py 103 -0.184101 2 Br fyyz
104 0.173591 2 Br fyzz 67 -0.155279 2 Br py
58 -0.101438 2 Br py 105 0.092537 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.168996D-01
MO Center= 1.6D+00, 8.4D-10, 2.0D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.103391 2 Br fxyz 109 -1.357424 2 Br fxyy
111 1.357323 2 Br fxzz 35 0.322213 1 Cd dyz
100 -0.291433 2 Br fxyz 34 -0.140917 1 Cd dyy
36 0.140944 1 Cd dzz 99 0.127449 2 Br fxyy
101 -0.127488 2 Br fxzz 23 -0.084235 1 Cd dyz
Vector 62 Occ=0.000000D+00 E= 5.171764D-01
MO Center= 1.6D+00, 5.6D-10, 9.7D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.704686 2 Br fxyz 109 1.888195 2 Br fxyy
111 -1.203688 2 Br fxzz 52 -0.697347 2 Br s
5 0.492559 1 Cd s 66 -0.468385 2 Br px
60 -0.406352 2 Br px 90 0.289058 2 Br dxx
35 0.280764 1 Cd dyz 101 0.277245 2 Br fxzz
Vector 63 Occ=0.000000D+00 E= 6.126307D-01
MO Center= 1.1D+00, 1.2D-08, 4.7D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.095629 2 Br fxxy 61 -1.556841 2 Br py
32 -1.281438 1 Cd dxy 108 1.162651 2 Br fxxz
91 -1.018528 2 Br dxy 58 -0.814361 2 Br py
62 -0.584716 2 Br pz 33 -0.481281 1 Cd dxz
85 0.479319 2 Br dxy 104 0.472734 2 Br fyzz
Vector 64 Occ=0.000000D+00 E= 6.310417D-01
MO Center= 1.2D+00, -3.5D-09, 9.0D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.206366 2 Br fxxz 62 -1.722841 2 Br pz
33 -1.242646 1 Cd dxz 107 -1.204243 2 Br fxxy
92 -1.003647 2 Br dxz 59 -0.898319 2 Br pz
61 0.647064 2 Br py 105 0.519379 2 Br fzzz
103 0.502540 2 Br fyyz 86 0.483211 2 Br dxz
Vector 65 Occ=0.000000D+00 E= 6.650675D-01
MO Center= 1.7D+00, -3.5D-08, -3.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.581856 2 Br s 5 -7.430936 1 Cd s
51 -6.107872 2 Br s 53 5.683984 2 Br s
87 -4.719460 2 Br dyy 89 -4.723779 2 Br dzz
84 -4.556607 2 Br dxx 90 -4.554709 2 Br dxx
93 -4.218134 2 Br dyy 95 -4.220999 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 6.945508D-01
MO Center= 1.7D+00, 3.8D-08, 1.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.138265 2 Br py 114 -4.997778 2 Br fyzz
112 -4.954406 2 Br fyyy 58 4.785844 2 Br py
67 4.421531 2 Br py 107 -4.421306 2 Br fxxy
62 3.432113 2 Br pz 97 -2.639735 2 Br fxxy
102 -2.620132 2 Br fyyy 104 -2.632026 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 7.180394D-01
MO Center= 1.7D+00, -1.9D-08, 5.2D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.318516 2 Br pz 115 -5.019121 2 Br fzzz
113 -4.977661 2 Br fyyz 59 4.886265 2 Br pz
108 -4.417083 2 Br fxxz 68 4.391196 2 Br pz
61 -3.499814 2 Br py 98 -2.680011 2 Br fxxz
103 -2.661344 2 Br fyyz 105 -2.674507 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 7.185444D-01
MO Center= 1.6D+00, 1.3D-08, -3.9D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.037300 2 Br px 111 -5.722122 2 Br fxzz
109 -5.619389 2 Br fxyy 57 5.272443 2 Br px
106 -5.286111 2 Br fxxx 66 4.939411 2 Br px
99 -2.906178 2 Br fxyy 101 -2.917147 2 Br fxzz
96 -2.838862 2 Br fxxx 63 -2.720951 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.510494D-01
MO Center= -8.9D-02, 1.6D-08, 1.3D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.157989 2 Br s 4 3.309022 1 Cd s
6 -3.074781 1 Cd s 52 2.866782 2 Br s
93 -1.643564 2 Br dyy 95 -1.650998 2 Br dzz
66 -1.388237 2 Br px 111 1.292516 2 Br fxzz
109 1.188576 2 Br fxyy 51 -1.114892 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.725610D-01
MO Center= 3.3D-03, 8.8D-09, 8.9D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.442962 1 Cd s 4 -4.126373 1 Cd s
31 -4.055104 1 Cd dxx 66 -2.832371 2 Br px
90 2.132720 2 Br dxx 34 -2.089094 1 Cd dyy
36 -2.085484 1 Cd dzz 13 -1.922617 1 Cd px
111 1.874559 2 Br fxzz 109 1.791905 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 1.324863D+00
MO Center= 2.7D-01, 2.3D-08, 2.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 62.267161 1 Cd s 52 -44.987670 2 Br s
34 -17.044995 1 Cd dyy 36 -17.045945 1 Cd dzz
31 -16.946405 1 Cd dxx 51 13.295457 2 Br s
84 13.342579 2 Br dxx 87 12.904958 2 Br dyy
89 12.890552 2 Br dzz 28 -8.419540 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.542989D+00
MO Center= -3.9D-01, 9.1D-08, 7.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 59.188245 1 Cd s 52 45.341507 2 Br s
31 -16.740811 1 Cd dxx 34 -15.964524 1 Cd dyy
36 -15.963619 1 Cd dzz 51 -13.798626 2 Br s
87 -13.166330 2 Br dyy 89 -13.126484 2 Br dzz
84 -13.007985 2 Br dxx 53 8.430041 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.547832D+00
MO Center= -9.1D-01, -1.0D-07, -3.6D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.221358 1 Cd py 14 -1.424647 1 Cd py
8 -1.086625 1 Cd py 97 0.876425 2 Br fxxy
61 -0.871076 2 Br py 12 0.834296 1 Cd pz
79 -0.689279 2 Br dxy 85 0.660915 2 Br dxy
15 -0.535068 1 Cd pz 17 0.508545 1 Cd py
Vector 74 Occ=0.000000D+00 E= 1.552113D+00
MO Center= -1.0D+00, 1.4D-08, -3.3D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.283831 1 Cd pz 15 -1.471638 1 Cd pz
9 -1.115126 1 Cd pz 11 -0.857759 1 Cd py
62 -0.847254 2 Br pz 98 0.739046 2 Br fxxz
14 0.552716 1 Cd py 18 0.532590 1 Cd pz
80 -0.518882 2 Br dxz 59 -0.484208 2 Br pz
Vector 75 Occ=0.000000D+00 E= 1.625882D+00
MO Center= 1.6D+00, -6.2D-10, -3.3D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.711809 1 Cd s 52 2.020493 2 Br s
82 1.741132 2 Br dyz 88 -1.735284 2 Br dyz
87 -1.717631 2 Br dyy 81 1.088335 2 Br dyy
83 -0.902608 2 Br dzz 60 -0.892765 2 Br px
31 -0.837476 1 Cd dxx 34 -0.717949 1 Cd dyy
Vector 76 Occ=0.000000D+00 E= 1.628609D+00
MO Center= 1.6D+00, 2.6D-11, 5.1D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.042790 2 Br dyz 88 -2.034611 2 Br dyz
81 -0.893233 2 Br dyy 83 0.893238 2 Br dzz
87 0.889677 2 Br dyy 89 -0.889641 2 Br dzz
94 0.835503 2 Br dyz 76 -0.594534 2 Br dyz
100 -0.514979 2 Br fxyz 93 -0.365326 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.638024D+00
MO Center= 1.3D+00, -6.9D-10, -9.4D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.443689 2 Br dxy 79 2.391274 2 Br dxy
91 1.046700 2 Br dxy 86 -0.917798 2 Br dxz
80 0.898112 2 Br dxz 11 0.785542 1 Cd py
73 -0.690152 2 Br dxy 61 -0.609977 2 Br py
107 0.610227 2 Br fxxy 14 -0.534827 1 Cd py
Vector 78 Occ=0.000000D+00 E= 1.665264D+00
MO Center= 1.4D+00, -7.2D-10, -6.6D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.325670 2 Br dxz 80 2.294752 2 Br dxz
92 0.987718 2 Br dxz 85 0.873476 2 Br dxy
79 -0.861863 2 Br dxy 103 0.862539 2 Br fyyz
104 0.838661 2 Br fyzz 74 -0.662694 2 Br dxz
108 0.653037 2 Br fxxz 114 -0.642839 2 Br fyzz
Vector 79 Occ=0.000000D+00 E= 1.671061D+00
MO Center= 1.7D+00, -4.0D-10, 1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.060048 2 Br fyyz 113 -2.062668 2 Br fyyz
104 -1.423235 2 Br fyzz 114 1.032993 2 Br fyzz
105 -0.927946 2 Br fzzz 102 0.719535 2 Br fyyy
115 0.656201 2 Br fzzz 97 -0.463388 2 Br fxxy
107 0.453519 2 Br fxxy 112 -0.427869 2 Br fyyy
Vector 80 Occ=0.000000D+00 E= 1.672130D+00
MO Center= 1.7D+00, 1.0D-09, 1.2D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.848965 2 Br fyzz 114 -1.939405 2 Br fyzz
103 1.570157 2 Br fyyz 113 -1.076774 2 Br fyyz
102 -0.966026 2 Br fyyy 86 0.884948 2 Br dxz
80 -0.860119 2 Br dxz 112 0.660943 2 Br fyyy
105 -0.479685 2 Br fzzz 92 -0.412780 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 1.676888D+00
MO Center= 1.7D+00, 1.1D-09, -4.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.648595 2 Br fxyz 110 -2.488237 2 Br fxyz
99 2.469173 2 Br fxyy 5 1.791869 1 Cd s
101 -1.703349 2 Br fxzz 109 -1.641134 2 Br fxyy
111 1.204405 2 Br fxzz 34 -0.487903 1 Cd dyy
36 -0.455405 1 Cd dzz 60 -0.428171 2 Br px
Vector 82 Occ=0.000000D+00 E= 1.678728D+00
MO Center= 1.7D+00, -3.8D-10, -5.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.202914 2 Br fxyz 110 -2.865988 2 Br fxyz
99 -1.837568 2 Br fxyy 101 1.837605 2 Br fxzz
109 1.253051 2 Br fxyy 111 -1.253067 2 Br fxzz
82 0.248903 2 Br dyz 88 -0.245783 2 Br dyz
29 -0.125736 1 Cd dyz 23 0.118867 1 Cd dyz
Vector 83 Occ=0.000000D+00 E= 1.697965D+00
MO Center= 1.2D+00, -1.3D-08, -8.4D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 21.072091 1 Cd s 52 14.903140 2 Br s
31 -6.022009 1 Cd dxx 34 -5.570263 1 Cd dyy
36 -5.575160 1 Cd dzz 89 -5.243653 2 Br dzz
60 -5.091784 2 Br px 87 -4.779332 2 Br dyy
51 -4.438784 2 Br s 57 -2.910303 2 Br px
Vector 84 Occ=0.000000D+00 E= 1.728538D+00
MO Center= 1.7D+00, 1.7D-08, 6.4D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.926659 2 Br fxxy 107 -2.793747 2 Br fxxy
104 -1.417795 2 Br fyzz 61 1.162290 2 Br py
98 1.099193 2 Br fxxz 102 -1.045800 2 Br fyyy
108 -1.049273 2 Br fxxz 85 -0.740360 2 Br dxy
58 0.664256 2 Br py 79 0.627585 2 Br dxy
Vector 85 Occ=0.000000D+00 E= 1.759380D+00
MO Center= 1.7D+00, -2.0D-09, 5.8D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.976945 2 Br fxxz 108 -2.779634 2 Br fxxz
105 -1.194373 2 Br fzzz 62 1.115781 2 Br pz
97 -1.118077 2 Br fxxy 107 1.043972 2 Br fxxy
103 -0.943445 2 Br fyyz 104 0.775352 2 Br fyzz
86 -0.730675 2 Br dxz 59 0.643153 2 Br pz
Vector 86 Occ=0.000000D+00 E= 1.849676D+00
MO Center= 1.5D+00, 7.3D-11, -7.0D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.694312 2 Br s 5 -3.824824 1 Cd s
101 -2.985133 2 Br fxzz 99 -2.515434 2 Br fxyy
111 2.245267 2 Br fxzz 84 -2.116959 2 Br dxx
60 1.986695 2 Br px 51 -1.944733 2 Br s
109 1.933990 2 Br fxyy 87 -1.815595 2 Br dyy
Vector 87 Occ=0.000000D+00 E= 1.894101D+00
MO Center= 6.2D-02, -6.7D-08, -7.0D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.666072 1 Cd s 34 -14.675242 1 Cd dyy
36 -14.676609 1 Cd dzz 31 -13.882940 1 Cd dxx
52 12.340816 2 Br s 60 -11.875016 2 Br px
25 -7.448861 1 Cd dxx 28 -7.441423 1 Cd dyy
30 -7.435011 1 Cd dzz 57 -6.812059 2 Br px
Vector 88 Occ=0.000000D+00 E= 1.993315D+00
MO Center= 1.5D+00, -7.8D-09, -2.6D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.632421 2 Br py 58 13.554516 2 Br py
62 8.875948 2 Br pz 64 -7.959819 2 Br py
112 -7.650008 2 Br fyyy 114 -7.657535 2 Br fyzz
107 -7.552376 2 Br fxxy 97 -6.740850 2 Br fxxy
102 -6.581748 2 Br fyyy 104 -6.563231 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.020007D+00
MO Center= 1.4D+00, 2.9D-09, -6.3D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.454503 2 Br pz 59 13.448864 2 Br pz
61 -8.809109 2 Br py 65 -7.885470 2 Br pz
113 -7.550491 2 Br fyyz 115 -7.557237 2 Br fzzz
108 -7.482172 2 Br fxxz 98 -6.702701 2 Br fxxz
103 -6.554436 2 Br fyyz 105 -6.536854 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.059508D+00
MO Center= 3.4D-01, 8.1D-08, 8.8D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 30.609182 1 Cd s 60 19.029999 2 Br px
52 11.115859 2 Br s 57 10.943205 2 Br px
31 -8.381451 1 Cd dxx 34 -7.854491 1 Cd dyy
36 -7.837028 1 Cd dzz 109 -6.985425 2 Br fxyy
111 -7.011061 2 Br fxzz 63 -6.543363 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.068979D+00
MO Center= -1.2D+00, -1.9D-09, -2.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.183514 1 Cd dyz 23 -1.484923 1 Cd dyz
35 -1.052692 1 Cd dyz 28 -0.956519 1 Cd dyy
30 0.956415 1 Cd dzz 22 0.650444 1 Cd dyy
24 -0.650469 1 Cd dzz 34 0.461029 1 Cd dyy
36 -0.461214 1 Cd dzz 110 -0.417663 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.069000D+00
MO Center= -1.2D+00, -3.1D-09, -1.8D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.912536 1 Cd dyz 23 -1.300624 1 Cd dyz
28 1.161091 1 Cd dyy 30 -1.021965 1 Cd dzz
35 -0.922101 1 Cd dyz 24 0.758799 1 Cd dzz
22 -0.725793 1 Cd dyy 36 0.650150 1 Cd dzz
5 -0.483586 1 Cd s 34 -0.402379 1 Cd dyy
Vector 93 Occ=0.000000D+00 E= 2.151153D+00
MO Center= -1.1D+00, -3.2D-08, -1.2D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.266837 2 Br py 58 3.030649 2 Br py
26 2.778789 1 Cd dxy 62 1.978106 2 Br pz
112 -1.945747 2 Br fyyy 114 -1.948335 2 Br fyzz
64 -1.827552 2 Br py 20 -1.808778 1 Cd dxy
97 -1.747054 2 Br fxxy 32 -1.611363 1 Cd dxy
Vector 94 Occ=0.000000D+00 E= 2.153952D+00
MO Center= -1.0D+00, 6.1D-09, -1.6D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.343754 2 Br pz 59 3.646336 2 Br pz
27 2.750376 1 Cd dxz 61 -2.382574 2 Br py
113 -2.287221 2 Br fyyz 115 -2.290150 2 Br fzzz
65 -2.184467 2 Br pz 98 -2.071521 2 Br fxxz
21 -1.788955 1 Cd dxz 103 -1.687799 2 Br fyyz
Vector 95 Occ=0.000000D+00 E= 2.353599D+00
MO Center= -6.1D-01, -1.0D-07, -9.9D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.600442 1 Cd s 60 11.229794 2 Br px
57 6.408825 2 Br px 34 -4.981819 1 Cd dyy
36 -4.981594 1 Cd dzz 109 -4.038352 2 Br fxyy
111 -4.032051 2 Br fxzz 25 -3.891679 1 Cd dxx
63 -3.816567 2 Br px 106 -3.818132 2 Br fxxx
Vector 96 Occ=0.000000D+00 E= 2.359524D+00
MO Center= -1.2D+00, -1.4D-10, -8.9D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.084507 1 Cd fyyz 45 -1.130290 1 Cd fyzz
46 -0.693389 1 Cd fzzz 43 0.380674 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.359524D+00
MO Center= -1.2D+00, 7.2D-11, -3.3D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.082403 1 Cd fyzz 44 1.135992 1 Cd fyyz
43 -0.695497 1 Cd fyyy 46 -0.374973 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.360379D+00
MO Center= -1.2D+00, 1.6D-10, 4.8D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.732231 1 Cd fxyz 40 -1.372131 1 Cd fxyy
42 1.371707 1 Cd fxzz 100 -0.085936 2 Br fxyz
110 0.083577 2 Br fxyz 99 0.045065 2 Br fxyy
111 0.044278 2 Br fxzz 101 -0.041247 2 Br fxzz
109 -0.039661 2 Br fxyy
Vector 99 Occ=0.000000D+00 E= 2.360380D+00
MO Center= -1.2D+00, 4.0D-10, 1.7D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.743790 1 Cd fxyz 40 1.369153 1 Cd fxyy
42 -1.363014 1 Cd fxzz 5 0.105311 1 Cd s
60 0.095420 2 Br px 100 -0.086380 2 Br fxyz
110 0.083974 2 Br fxyz 111 -0.075217 2 Br fxzz
99 -0.070632 2 Br fxyy 57 0.054290 2 Br px
Vector 100 Occ=0.000000D+00 E= 2.373828D+00
MO Center= -1.2D+00, 9.5D-08, 3.6D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.274972 1 Cd fxxy 61 1.312248 2 Br py
39 0.854432 1 Cd fxxz 107 -0.841514 2 Br fxxy
58 0.767563 2 Br py 45 -0.571505 1 Cd fyzz
43 -0.563934 1 Cd fyyy 62 0.492853 2 Br pz
64 -0.480769 2 Br py 102 -0.410801 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.374695D+00
MO Center= -1.2D+00, -1.6D-08, 4.1D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.273495 1 Cd fxxz 62 1.464283 2 Br pz
108 -0.897640 2 Br fxxz 38 -0.853877 1 Cd fxxy
59 0.854423 2 Br pz 46 -0.567168 1 Cd fzzz
44 -0.560029 1 Cd fyyz 61 -0.549953 2 Br py
65 -0.530669 2 Br pz 103 -0.457304 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.465239D+00
MO Center= -8.6D-01, 8.8D-09, 8.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.336572 2 Br px 52 5.935586 2 Br s
57 4.198192 2 Br px 106 -3.056309 2 Br fxxx
63 -2.446389 2 Br px 99 -2.426976 2 Br fxyy
101 -2.437193 2 Br fxzz 51 -1.995309 2 Br s
87 -1.891065 2 Br dyy 89 -1.895893 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.525401D+00
MO Center= -1.3D+00, 2.1D-09, 2.2D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.190995 1 Cd s 4 17.053307 1 Cd s
3 -6.440128 1 Cd s 25 -6.135488 1 Cd dxx
52 6.104587 2 Br s 28 -5.878631 1 Cd dyy
30 -5.878992 1 Cd dzz 34 -5.749841 1 Cd dyy
36 -5.749627 1 Cd dzz 22 -5.416488 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 3.998907D+00
MO Center= 1.4D+00, 4.3D-09, 3.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.420250 2 Br px 51 7.232988 2 Br s
49 -6.400626 2 Br s 52 -5.661528 2 Br s
5 5.308927 1 Cd s 50 -4.938423 2 Br s
57 -3.956537 2 Br px 87 2.844053 2 Br dyy
89 2.844557 2 Br dzz 84 2.819845 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.087465D+00
MO Center= 1.7D+00, -4.4D-09, -1.7D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.587682 2 Br py 58 19.577586 2 Br py
62 13.742293 2 Br pz 97 -13.209474 2 Br fxxy
102 -13.181338 2 Br fyyy 104 -13.189175 2 Br fyzz
107 -9.063577 2 Br fxxy 112 -9.101220 2 Br fyyy
114 -9.096641 2 Br fyzz 64 -8.488465 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.125062D+00
MO Center= 1.7D+00, 5.2D-10, -1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.467556 2 Br pz 59 19.510038 2 Br pz
61 -13.697190 2 Br py 98 -13.169816 2 Br fxxz
103 -13.145843 2 Br fyyz 105 -13.153807 2 Br fzzz
108 -9.028407 2 Br fxxz 113 -9.063096 2 Br fyyz
115 -9.058313 2 Br fzzz 65 -8.449655 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.190404D+00
MO Center= 1.8D+00, 3.1D-10, 2.4D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.070797 2 Br px 57 22.040814 2 Br px
96 -14.610392 2 Br fxxx 99 -14.668127 2 Br fxyy
101 -14.680406 2 Br fxzz 106 -10.585355 2 Br fxxx
109 -10.474301 2 Br fxyy 111 -10.466706 2 Br fxzz
63 -9.742833 2 Br px 5 7.343595 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.170488D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193264 1 Cd fxxy 43 -2.188213 1 Cd fyyy
45 -2.188242 1 Cd fyzz 11 2.034266 1 Cd py
8 1.742505 1 Cd py 61 0.857610 2 Br py
39 -0.823742 1 Cd fxxz 44 -0.821807 1 Cd fyyz
46 -0.821861 1 Cd fzzz 14 -0.796175 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.171189D+00
MO Center= -1.2D+00, 2.4D-09, -6.3D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193266 1 Cd fxxz 44 -2.188211 1 Cd fyyz
46 -2.188241 1 Cd fzzz 12 2.034444 1 Cd pz
9 1.742419 1 Cd pz 62 0.864529 2 Br pz
38 0.823743 1 Cd fxxy 43 0.821839 1 Cd fyyy
45 0.821893 1 Cd fyzz 15 -0.796312 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.339669D+00
MO Center= -1.2D+00, 3.6D-10, 3.7D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.542245 1 Cd s 10 -2.519968 1 Cd px
34 -2.505892 1 Cd dyy 36 -2.505819 1 Cd dzz
52 2.452344 2 Br s 37 2.400862 1 Cd fxxx
40 2.374862 1 Cd fxyy 42 2.374920 1 Cd fxzz
31 -2.016866 1 Cd dxx 7 -1.790128 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.005667D+00
MO Center= 1.6D+00, -2.4D-10, -2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.030342 2 Br s 52 41.879115 2 Br s
49 35.718137 2 Br s 51 -20.770806 2 Br s
84 -18.500411 2 Br dxx 87 -18.486412 2 Br dyy
89 -18.483869 2 Br dzz 78 -13.231262 2 Br dxx
81 -13.241775 2 Br dyy 83 -13.244178 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.051129D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.656573 1 Cd s 19 -15.348276 1 Cd dxx
22 -15.381417 1 Cd dyy 24 -15.381416 1 Cd dzz
5 15.201710 1 Cd s 2 -13.793391 1 Cd s
25 -5.548464 1 Cd dxx 28 -5.444578 1 Cd dyy
30 -5.444585 1 Cd dzz 3 4.182357 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.969994D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.463285 1 Cd s 2 -13.882494 1 Cd s
5 10.612422 1 Cd s 19 -10.573566 1 Cd dxx
22 -10.587388 1 Cd dyy 24 -10.587387 1 Cd dzz
3 6.534031 1 Cd s 1 4.384915 1 Cd s
25 -3.431561 1 Cd dxx 28 -3.383112 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.738769D+01
MO Center= 1.7D+00, 8.6D-14, 8.4D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.547501 2 Br s 72 -15.972639 2 Br dxx
75 -15.972419 2 Br dyy 77 -15.972422 2 Br dzz
48 15.302616 2 Br s 51 13.111262 2 Br s
50 5.217227 2 Br s 78 -4.088848 2 Br dxx
81 -4.090107 2 Br dyy 83 -4.090109 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190881D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.123886 1 Cd s 2 -6.035599 1 Cd s
19 -3.889471 1 Cd dxx 22 -3.894052 1 Cd dyy
24 -3.894052 1 Cd dzz 5 3.531708 1 Cd s
1 3.375927 1 Cd s 3 2.745250 1 Cd s
25 -1.184144 1 Cd dxx 28 -1.167920 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.813131D+02
MO Center= 1.7D+00, -4.4D-16, -1.8D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000675 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.209791D+01
MO Center= 1.7D+00, -5.0D-13, -1.9D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968759 2 Br s 49 -0.061510 2 Br s
52 -0.040552 2 Br s 50 -0.032495 2 Br s
72 0.030907 2 Br dxx 75 0.030962 2 Br dyy
77 0.030893 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.601308D+01
MO Center= 1.7D+00, 3.6D-14, 1.4D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936290 2 Br py 56 0.351650 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.600977D+01
MO Center= 1.7D+00, 4.1D-13, 1.6D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000206 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.600834D+01
MO Center= 1.7D+00, -1.3D-14, -8.8D-15, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936287 2 Br pz 55 -0.351649 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.681178D+00
MO Center= 1.7D+00, -7.1D-12, -2.6D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938716 2 Br s 51 0.061878 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.558859D+00
MO Center= 1.7D+00, -1.9D-12, -6.8D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.940699 2 Br py 59 0.353306 2 Br pz
61 0.057678 2 Br py 64 0.036005 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.547360D+00
MO Center= 1.7D+00, 3.7D-12, 3.2D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007237 2 Br px 60 0.065449 2 Br px
63 0.036577 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.542445D+00
MO Center= 1.7D+00, -1.7D-12, -2.3D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.939548 2 Br pz 58 -0.352874 2 Br py
62 0.054903 2 Br pz 65 0.035788 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.227370D+00
MO Center= -1.2D+00, 8.2D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932420 1 Cd s 2 -0.736012 1 Cd s
4 0.422044 1 Cd s 1 0.205412 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.776727D+00
MO Center= -1.2D+00, -1.3D-08, -4.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823919 1 Cd py 9 0.309444 1 Cd pz
11 0.147527 1 Cd py 12 0.055407 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.776343D+00
MO Center= -1.2D+00, 2.4D-09, -6.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823969 1 Cd pz 8 -0.309463 1 Cd py
12 0.147495 1 Cd pz 11 -0.055395 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.775869D+00
MO Center= -1.2D+00, 4.4D-10, 5.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.880435 1 Cd px 10 0.156809 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.759272D+00
MO Center= 1.7D+00, 2.0D-12, 1.0D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.857401 2 Br dyz 75 0.794484 2 Br dyy
72 -0.608281 2 Br dxx 77 -0.185946 2 Br dzz
82 0.072991 2 Br dyz 81 0.065540 2 Br dyy
78 -0.054265 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.757730D+00
MO Center= 1.7D+00, 2.9D-12, 1.6D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.568169 2 Br dxy 74 0.588970 2 Br dxz
79 0.134132 2 Br dxy 80 0.050377 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.754293D+00
MO Center= 1.7D+00, 9.9D-13, 2.1D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.260995 2 Br dyz 75 -0.551380 2 Br dyy
77 0.551380 2 Br dzz 82 0.107753 2 Br dyz
81 -0.047116 2 Br dyy 83 0.047116 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.746348D+00
MO Center= 1.7D+00, 1.6D-12, 1.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.568017 2 Br dxz 73 -0.588913 2 Br dxy
80 0.134175 2 Br dxz 79 -0.050393 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.746031D+00
MO Center= 1.7D+00, 1.3D-12, 6.5D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.772432 2 Br dzz 72 0.751704 2 Br dxx
76 0.693687 2 Br dyz 83 -0.066976 2 Br dzz
78 0.063518 2 Br dxx 82 0.059200 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-9.166594D-01
MO Center= 1.6D+00, 2.2D-11, 4.3D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.643510 2 Br s 52 0.402606 2 Br s
51 0.285666 2 Br s 5 0.070564 1 Cd s
87 -0.047830 2 Br dyy 53 0.041950 2 Br s
89 -0.040244 2 Br dzz 49 -0.039874 2 Br s
95 -0.031416 2 Br dzz 93 -0.030249 2 Br dyy
Vector 20 Occ=1.000000D+00 E=-6.914466D-01
MO Center= -1.2D+00, 4.4D-10, 1.6D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.636976 1 Cd dxx 22 -0.371284 1 Cd dyy
25 0.359628 1 Cd dxx 24 -0.269871 1 Cd dzz
28 -0.214288 1 Cd dyy 30 -0.156472 1 Cd dzz
31 0.147399 1 Cd dxx 34 -0.092664 1 Cd dyy
23 -0.088688 1 Cd dyz 36 -0.068726 1 Cd dzz
Vector 21 Occ=1.000000D+00 E=-6.902531D-01
MO Center= -1.2D+00, -7.6D-09, -6.5D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.053316 1 Cd dxy 26 0.599617 1 Cd dxy
21 0.395602 1 Cd dxz 32 0.249500 1 Cd dxy
27 0.225203 1 Cd dxz 33 0.093707 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-6.899461D-01
MO Center= -1.2D+00, -9.9D-09, -3.7D-10, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.849108 1 Cd dyz 29 0.483996 1 Cd dyz
22 -0.371063 1 Cd dyy 24 0.371040 1 Cd dzz
28 -0.211508 1 Cd dyy 30 0.211495 1 Cd dzz
35 0.199875 1 Cd dyz 34 -0.087346 1 Cd dyy
36 0.087341 1 Cd dzz
Vector 23 Occ=1.000000D+00 E=-6.899246D-01
MO Center= -1.2D+00, 6.6D-09, -2.7D-10, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.736784 1 Cd dyz 24 -0.460050 1 Cd dzz
29 0.419968 1 Cd dyz 22 0.382980 1 Cd dyy
30 -0.262472 1 Cd dzz 28 0.218057 1 Cd dyy
35 0.173431 1 Cd dyz 36 -0.108819 1 Cd dzz
34 0.089622 1 Cd dyy 19 0.076670 1 Cd dxx
Vector 24 Occ=1.000000D+00 E=-6.897801D-01
MO Center= -1.2D+00, 8.0D-09, 4.6D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.053560 1 Cd dxz 27 0.599716 1 Cd dxz
20 -0.395693 1 Cd dxy 33 0.248769 1 Cd dxz
26 -0.225240 1 Cd dxy 32 -0.093432 1 Cd dxy
Vector 25 Occ=1.000000D+00 E=-5.182743D-01
MO Center= 1.1D+00, -3.9D-09, -4.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436076 1 Cd s 60 -0.333849 2 Br px
63 -0.322900 2 Br px 3 -0.199037 1 Cd s
66 -0.166410 2 Br px 4 -0.156780 1 Cd s
2 0.122633 1 Cd s 57 0.109249 2 Br px
19 -0.090452 1 Cd dxx 13 0.086813 1 Cd px
Vector 26 Occ=1.000000D+00 E=-4.860418D-01
MO Center= 1.6D+00, -4.0D-11, 8.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.388524 2 Br pz 65 0.348115 2 Br pz
68 0.217631 2 Br pz 61 -0.145921 2 Br py
64 -0.130745 2 Br py 59 -0.106014 2 Br pz
108 0.088101 2 Br fxxz 67 -0.081737 2 Br py
21 -0.065424 1 Cd dxz 115 0.061116 2 Br fzzz
Vector 27 Occ=0.000000D+00 E=-4.771786D-01
MO Center= 1.6D+00, 1.6D-10, 5.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.401180 2 Br py 64 0.350835 2 Br py
67 0.221917 2 Br py 62 0.150675 2 Br pz
65 0.131766 2 Br pz 58 -0.101602 2 Br py
107 0.089442 2 Br fxxy 68 0.083347 2 Br pz
20 -0.064778 1 Cd dxy 114 0.060159 2 Br fyzz
Vector 28 Occ=0.000000D+00 E=-4.003141D-01
MO Center= -8.8D-01, 1.2D-08, 1.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.038375 1 Cd s 3 -0.440035 1 Cd s
4 -0.332524 1 Cd s 6 0.298815 1 Cd s
2 0.261096 1 Cd s 63 0.194741 2 Br px
60 0.179473 2 Br px 66 0.113421 2 Br px
52 -0.096769 2 Br s 13 -0.072518 1 Cd px
Vector 29 Occ=0.000000D+00 E=-2.257927D-01
MO Center= -1.1D+00, -1.7D-08, -6.2D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.528461 1 Cd py 17 0.487122 1 Cd py
8 -0.247737 1 Cd py 15 0.198479 1 Cd pz
18 0.182953 1 Cd pz 91 -0.128059 2 Br dxy
9 -0.093045 1 Cd pz 64 -0.070686 2 Br py
61 -0.066592 2 Br py 85 -0.059016 2 Br dxy
Vector 30 Occ=0.000000D+00 E=-2.246536D-01
MO Center= -1.1D+00, 2.8D-09, -7.9D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.525516 1 Cd pz 18 0.487176 1 Cd pz
9 -0.247467 1 Cd pz 14 -0.197372 1 Cd py
17 -0.182973 1 Cd py 92 -0.130182 2 Br dxz
8 0.092943 1 Cd py 65 -0.069875 2 Br pz
86 -0.062388 2 Br dxz 62 -0.061101 2 Br pz
Vector 31 Occ=0.000000D+00 E=-1.933953D-01
MO Center= -9.2D-01, 2.1D-09, 2.3D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.628360 1 Cd px 13 0.566250 1 Cd px
53 0.291931 2 Br s 7 -0.257118 1 Cd px
50 -0.190350 2 Br s 52 -0.180055 2 Br s
51 -0.152275 2 Br s 66 0.147615 2 Br px
63 0.127235 2 Br px 6 0.121872 1 Cd s
Vector 32 Occ=0.000000D+00 E=-1.224207D-01
MO Center= 1.1D+00, -1.7D-09, 1.4D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.812475 2 Br s 5 -1.464530 1 Cd s
90 -0.649410 2 Br dxx 51 -0.500146 2 Br s
93 -0.459996 2 Br dyy 84 -0.457150 2 Br dxx
16 -0.418779 1 Cd px 95 -0.418118 2 Br dzz
52 0.412486 2 Br s 87 -0.309986 2 Br dyy
Vector 33 Occ=0.000000D+00 E=-7.980124D-02
MO Center= 2.6D+00, -1.4D-10, 4.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.345366 2 Br px 5 1.048726 1 Cd s
66 -0.519573 2 Br px 60 -0.444091 2 Br px
53 -0.420466 2 Br s 90 0.355694 2 Br dxx
111 0.188591 2 Br fxzz 109 0.187102 2 Br fxyy
34 -0.172665 1 Cd dyy 36 -0.171908 1 Cd dzz
Vector 34 Occ=0.000000D+00 E=-7.907884D-02
MO Center= 2.0D+00, 9.5D-10, -3.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.202352 2 Br pz 70 -0.451577 2 Br py
62 -0.437653 2 Br pz 68 -0.366662 2 Br pz
18 -0.237617 1 Cd pz 61 0.164374 2 Br py
15 -0.162260 1 Cd pz 59 -0.146480 2 Br pz
67 0.137711 2 Br py 113 0.133913 2 Br fyyz
Vector 35 Occ=0.000000D+00 E=-7.514832D-02
MO Center= 2.0D+00, 1.1D-09, 2.7D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.210722 2 Br py 61 -0.500328 2 Br py
71 0.454720 2 Br pz 67 -0.402495 2 Br py
17 -0.228296 1 Cd py 62 -0.187911 2 Br pz
58 -0.180660 2 Br py 14 -0.168704 1 Cd py
114 0.164414 2 Br fyzz 112 0.161988 2 Br fyyy
Vector 36 Occ=0.000000D+00 E=-3.500230D-02
MO Center= 1.6D+00, -1.2D-09, -5.1D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.146633 2 Br dyz 93 -0.501373 2 Br dyy
95 0.501374 2 Br dzz 82 0.174911 2 Br dyz
76 -0.150059 2 Br dyz 88 0.117648 2 Br dyz
35 0.110645 1 Cd dyz 110 -0.100626 2 Br fxyz
81 -0.076481 2 Br dyy 83 0.076481 2 Br dzz
Vector 37 Occ=0.000000D+00 E=-3.086719D-02
MO Center= 1.5D+00, -2.0D-09, -1.2D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.998469 2 Br dyz 95 -0.644958 2 Br dzz
5 -0.615040 1 Cd s 93 0.496784 2 Br dyy
6 0.298561 1 Cd s 34 0.153389 1 Cd dyy
82 0.151291 2 Br dyz 52 0.141564 2 Br s
76 -0.129404 2 Br dyz 89 -0.110760 2 Br dzz
Vector 38 Occ=0.000000D+00 E=-2.708321D-02
MO Center= 7.2D-01, -4.4D-09, 1.7D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.420591 2 Br dxz 18 0.563420 1 Cd pz
91 -0.533545 2 Br dxy 68 -0.357794 2 Br pz
17 -0.211609 1 Cd py 71 -0.210829 2 Br pz
113 0.211217 2 Br fyyz 115 0.210906 2 Br fzzz
80 0.207227 2 Br dxz 33 -0.205223 1 Cd dxz
Vector 39 Occ=0.000000D+00 E=-2.495123D-02
MO Center= 7.0D-01, 4.6D-08, 1.7D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.427042 2 Br dxy 17 0.576975 1 Cd py
92 0.535968 2 Br dxz 67 -0.368499 2 Br py
18 0.216700 1 Cd pz 112 0.217442 2 Br fyyy
114 0.216094 2 Br fyzz 32 -0.215019 1 Cd dxy
70 -0.211150 2 Br py 61 -0.209045 2 Br py
Vector 40 Occ=0.000000D+00 E=-1.136949D-02
MO Center= -8.9D-01, -2.7D-08, -2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.172222 1 Cd s 6 -2.880333 1 Cd s
53 1.150732 2 Br s 36 -0.849675 1 Cd dzz
31 -0.839905 1 Cd dxx 34 -0.835759 1 Cd dyy
52 -0.780714 2 Br s 69 -0.613736 2 Br px
25 -0.569473 1 Cd dxx 28 -0.570689 1 Cd dyy
Vector 41 Occ=0.000000D+00 E= 1.946424D-02
MO Center= -3.5D-01, 4.4D-09, 4.5D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.689988 1 Cd s 16 2.742972 1 Cd px
53 -2.293553 2 Br s 52 1.828109 2 Br s
69 1.777931 2 Br px 66 1.356709 2 Br px
90 -1.253273 2 Br dxx 109 -0.512145 2 Br fxyy
111 -0.513719 2 Br fxzz 13 -0.471367 1 Cd px
Vector 42 Occ=0.000000D+00 E= 5.041721D-02
MO Center= -9.9D-01, -6.1D-09, -2.2D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325621 1 Cd py 17 -1.269409 1 Cd py
67 0.762183 2 Br py 61 0.618927 2 Br py
15 0.497873 1 Cd pz 18 -0.476761 1 Cd pz
112 -0.441793 2 Br fyyy 114 -0.441649 2 Br fyzz
58 0.390721 2 Br py 107 -0.316626 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 5.056880D-02
MO Center= -1.0D+00, 6.1D-10, -1.5D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.322936 1 Cd pz 18 -1.268919 1 Cd pz
68 0.803677 2 Br pz 62 0.659871 2 Br pz
14 -0.496864 1 Cd py 17 0.476577 1 Cd py
113 -0.465449 2 Br fyyz 115 -0.465843 2 Br fzzz
59 0.413768 2 Br pz 108 -0.338766 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 8.762403D-02
MO Center= 1.2D+00, -5.3D-09, -5.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.485440 2 Br s 6 -3.520190 1 Cd s
93 -2.455902 2 Br dyy 95 -2.426404 2 Br dzz
69 -2.266295 2 Br px 52 2.163716 2 Br s
90 -1.421856 2 Br dxx 89 -1.231636 2 Br dzz
87 -1.215392 2 Br dyy 51 -1.201116 2 Br s
Vector 45 Occ=0.000000D+00 E= 1.137117D-01
MO Center= 2.3D+00, 1.1D-09, 6.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.293048 2 Br s 52 2.895349 2 Br s
66 -2.570398 2 Br px 90 -1.934000 2 Br dxx
60 -1.915219 2 Br px 93 -1.476392 2 Br dyy
95 -1.474943 2 Br dzz 106 1.331097 2 Br fxxx
109 1.318441 2 Br fxyy 111 1.321137 2 Br fxzz
Vector 46 Occ=0.000000D+00 E= 1.343829D-01
MO Center= 1.7D+00, 2.0D-09, -5.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.491403 2 Br pz 62 2.503403 2 Br pz
108 -1.799148 2 Br fxxz 113 -1.774569 2 Br fyyz
115 -1.774511 2 Br fzzz 59 1.553861 2 Br pz
71 -1.499139 2 Br pz 67 -1.311283 2 Br py
65 -1.252298 2 Br pz 98 -0.996254 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 1.368177D-01
MO Center= 1.7D+00, -3.4D-09, -1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.488997 2 Br py 61 2.481032 2 Br py
107 -1.787173 2 Br fxxy 112 -1.772752 2 Br fyyy
114 -1.766649 2 Br fyzz 58 1.543662 2 Br py
70 -1.492987 2 Br py 68 1.310381 2 Br pz
64 -1.250464 2 Br py 97 -0.991395 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 1.915884D-01
MO Center= 5.5D-01, -2.1D-08, -2.1D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.909666 2 Br px 60 2.164858 2 Br px
106 -1.851539 2 Br fxxx 109 -1.689308 2 Br fxyy
111 -1.676231 2 Br fxzz 13 1.614877 1 Cd px
90 -1.558615 2 Br dxx 5 -1.389915 1 Cd s
57 1.301830 2 Br px 63 -1.089329 2 Br px
Vector 49 Occ=0.000000D+00 E= 2.362655D-01
MO Center= -1.0D+00, 7.6D-11, -2.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.458716 1 Cd dyz 34 -0.638461 1 Cd dyy
36 0.638460 1 Cd dzz 29 -0.497744 1 Cd dyz
110 -0.404373 2 Br fxyz 23 -0.380236 1 Cd dyz
88 -0.291012 2 Br dyz 28 0.217857 1 Cd dyy
30 -0.217856 1 Cd dzz 109 0.176980 2 Br fxyy
Vector 50 Occ=0.000000D+00 E= 2.366233D-01
MO Center= -1.0D+00, -1.6D-10, 1.5D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.278889 1 Cd dyz 34 0.730789 1 Cd dyy
36 -0.730180 1 Cd dzz 29 -0.436206 1 Cd dyz
110 -0.351953 2 Br fxyz 23 -0.333204 1 Cd dyz
28 -0.250485 1 Cd dyy 30 0.247825 1 Cd dzz
88 -0.244651 2 Br dyz 111 0.216471 2 Br fxzz
Vector 51 Occ=0.000000D+00 E= 3.122386D-01
MO Center= -4.5D-01, 1.6D-10, -3.5D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.785781 1 Cd dxz 108 0.993198 2 Br fxxz
68 -0.821365 2 Br pz 32 -0.670700 1 Cd dxy
27 -0.550870 1 Cd dxz 21 -0.448521 1 Cd dxz
92 0.446659 2 Br dxz 62 -0.444021 2 Br pz
107 -0.373023 2 Br fxxy 86 0.340703 2 Br dxz
Vector 52 Occ=0.000000D+00 E= 3.128074D-01
MO Center= -4.6D-01, 1.8D-10, 5.0D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.795875 1 Cd dxy 107 0.992651 2 Br fxxy
67 -0.839027 2 Br py 33 0.674491 1 Cd dxz
26 -0.552872 1 Cd dxy 91 0.486745 2 Br dxy
20 -0.448691 1 Cd dxy 61 -0.448226 2 Br py
108 0.372818 2 Br fxxz 17 0.315283 1 Cd py
Vector 53 Occ=0.000000D+00 E= 3.701177D-01
MO Center= 1.6D+00, -2.5D-10, -8.5D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.640202 2 Br dyz 94 -1.425169 2 Br dyz
87 -0.717192 2 Br dyy 89 0.717181 2 Br dzz
93 0.623166 2 Br dyy 95 -0.623159 2 Br dzz
35 0.328924 1 Cd dyz 76 -0.260126 2 Br dyz
110 -0.218387 2 Br fxyz 34 -0.143825 1 Cd dyy
Vector 54 Occ=0.000000D+00 E= 3.716104D-01
MO Center= 1.0D+00, -2.6D-09, -2.6D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.216969 1 Cd s 53 -3.211939 2 Br s
52 2.060168 2 Br s 90 -1.951880 2 Br dxx
66 1.865903 2 Br px 16 1.811931 1 Cd px
69 1.318327 2 Br px 89 -1.098515 2 Br dzz
95 1.005717 2 Br dzz 31 0.992934 1 Cd dxx
Vector 55 Occ=0.000000D+00 E= 3.761183D-01
MO Center= 1.6D+00, 1.4D-09, -2.8D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.108731 2 Br dxz 86 2.068858 2 Br dxz
91 0.791993 2 Br dxy 85 -0.777017 2 Br dxy
108 -0.684018 2 Br fxxz 18 -0.371772 1 Cd pz
33 -0.360768 1 Cd dxz 62 0.311984 2 Br pz
74 -0.301781 2 Br dxz 107 0.256901 2 Br fxxy
Vector 56 Occ=0.000000D+00 E= 3.771996D-01
MO Center= 1.3D+00, -1.5D-09, 3.4D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.906814 1 Cd s 52 1.685330 2 Br s
53 -1.685747 2 Br s 90 -1.270774 2 Br dxx
88 -1.230281 2 Br dyz 87 -1.209612 2 Br dyy
66 1.181744 2 Br px 16 1.088455 1 Cd px
94 1.064380 2 Br dyz 93 0.839405 2 Br dyy
Vector 57 Occ=0.000000D+00 E= 3.804649D-01
MO Center= 1.6D+00, 9.7D-10, 3.7D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.093851 2 Br dxy 85 2.072776 2 Br dxy
92 -0.786404 2 Br dxz 86 0.778489 2 Br dxz
107 -0.685790 2 Br fxxy 17 -0.365125 1 Cd py
32 -0.339045 1 Cd dxy 61 0.330937 2 Br py
73 -0.304123 2 Br dxy 108 -0.257568 2 Br fxxz
Vector 58 Occ=0.000000D+00 E= 4.895743D-01
MO Center= 4.2D-01, 7.2D-09, 7.1D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.570429 2 Br s 5 -4.055354 1 Cd s
84 -2.267002 2 Br dxx 31 1.891115 1 Cd dxx
60 1.822163 2 Br px 66 1.669877 2 Br px
93 -1.635853 2 Br dyy 95 -1.589351 2 Br dzz
51 -1.545214 2 Br s 53 1.498020 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.401966D-01
MO Center= 1.6D+00, 4.9D-10, 2.2D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.129550 2 Br fxyz 109 -1.368443 2 Br fxyy
111 1.368444 2 Br fxzz 35 0.332078 1 Cd dyz
100 -0.332973 2 Br fxyz 34 -0.145206 1 Cd dyy
36 0.145206 1 Cd dzz 99 0.145597 2 Br fxyy
101 -0.145598 2 Br fxzz 23 -0.086265 1 Cd dyz
Vector 60 Occ=0.000000D+00 E= 5.424371D-01
MO Center= 1.7D+00, -7.0D-10, 1.2D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.269474 2 Br fyzz 113 1.198755 2 Br fyyz
112 -0.747944 2 Br fyyy 115 -0.422372 2 Br fzzz
104 -0.247031 2 Br fyzz 103 -0.136929 2 Br fyyz
102 0.084091 2 Br fyyy 105 0.040969 2 Br fzzz
Vector 61 Occ=0.000000D+00 E= 5.428811D-01
MO Center= 1.6D+00, 1.8D-09, 3.7D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.739377 2 Br fxyz 111 -1.647850 2 Br fxzz
109 1.484549 2 Br fxyy 100 -0.295001 2 Br fxyz
35 0.288621 1 Cd dyz 99 -0.195548 2 Br fxyy
52 0.190592 2 Br s 34 0.189084 1 Cd dyy
101 0.141777 2 Br fxzz 36 -0.140945 1 Cd dzz
Vector 62 Occ=0.000000D+00 E= 5.433366D-01
MO Center= 1.7D+00, -1.8D-09, -7.7D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.238064 2 Br fyyz 114 -1.279169 2 Br fyzz
115 -0.778013 2 Br fzzz 112 0.341237 2 Br fyyy
103 -0.256848 2 Br fyyz 104 0.110503 2 Br fyzz
105 0.074155 2 Br fzzz 61 0.073049 2 Br py
102 -0.067330 2 Br fyyy 67 0.065239 2 Br py
Vector 63 Occ=0.000000D+00 E= 6.427734D-01
MO Center= 1.1D+00, -2.7D-09, 7.6D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.234117 2 Br fxxz 62 -1.809635 2 Br pz
33 -1.286439 1 Cd dxz 107 -1.214674 2 Br fxxy
92 -1.018419 2 Br dxz 59 -0.943059 2 Br pz
61 0.679671 2 Br py 103 0.543552 2 Br fyyz
105 0.540613 2 Br fzzz 86 0.490813 2 Br dxz
Vector 64 Occ=0.000000D+00 E= 6.462672D-01
MO Center= 1.1D+00, 1.9D-08, 7.3D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.305211 2 Br fxxy 61 -1.945498 2 Br py
32 -1.272426 1 Cd dxy 108 1.241370 2 Br fxxz
58 -1.012451 2 Br py 91 -1.014572 2 Br dxy
62 -0.730684 2 Br pz 102 0.586512 2 Br fyyy
104 0.577804 2 Br fyzz 67 -0.520157 2 Br py
Vector 65 Occ=0.000000D+00 E= 6.859121D-01
MO Center= 1.8D+00, -3.5D-08, -3.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.968664 2 Br s 5 -7.582194 1 Cd s
51 -6.218118 2 Br s 53 5.679932 2 Br s
87 -4.818481 2 Br dyy 89 -4.837152 2 Br dzz
84 -4.689954 2 Br dxx 90 -4.576104 2 Br dxx
93 -4.261799 2 Br dyy 95 -4.248415 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 7.256059D-01
MO Center= 1.7D+00, -3.9D-09, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.365857 2 Br pz 113 -5.031328 2 Br fyyz
115 -5.021397 2 Br fzzz 59 4.912329 2 Br pz
68 4.385457 2 Br pz 108 -4.396131 2 Br fxxz
61 -3.517293 2 Br py 98 -2.695474 2 Br fxxz
103 -2.682612 2 Br fyyz 105 -2.684529 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 7.299422D-01
MO Center= 1.7D+00, 1.5D-08, 5.7D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.386043 2 Br py 112 -5.038633 2 Br fyyy
114 -5.013179 2 Br fyzz 58 4.924412 2 Br py
67 4.382087 2 Br py 107 -4.359317 2 Br fxxy
62 3.524868 2 Br pz 97 -2.709434 2 Br fxxy
102 -2.693798 2 Br fyyy 104 -2.695852 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 7.345926D-01
MO Center= 1.4D+00, 1.8D-08, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 10.019324 2 Br px 109 -5.633020 2 Br fxyy
111 -5.600970 2 Br fxzz 57 5.264683 2 Br px
106 -5.258889 2 Br fxxx 66 4.826730 2 Br px
99 -2.904987 2 Br fxyy 101 -2.910011 2 Br fxzz
96 -2.825366 2 Br fxxx 63 -2.712777 2 Br px
Vector 69 Occ=0.000000D+00 E= 7.720455D-01
MO Center= -5.5D-02, 1.1D-08, 1.2D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.147128 2 Br s 4 3.278588 1 Cd s
6 -3.080897 1 Cd s 52 2.874751 2 Br s
66 -1.675096 2 Br px 93 -1.644508 2 Br dyy
95 -1.638091 2 Br dzz 109 1.597429 2 Br fxyy
111 1.568411 2 Br fxzz 51 -1.116888 2 Br s
Vector 70 Occ=0.000000D+00 E= 8.965542D-01
MO Center= -1.5D-02, 7.9D-09, 8.0D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.491786 1 Cd s 4 -4.109494 1 Cd s
31 -4.077624 1 Cd dxx 66 -2.850982 2 Br px
90 2.115903 2 Br dxx 34 -2.092172 1 Cd dyy
36 -2.094434 1 Cd dzz 13 -1.920147 1 Cd px
109 1.878559 2 Br fxyy 111 1.856046 2 Br fxzz
Vector 71 Occ=0.000000D+00 E= 1.340264D+00
MO Center= 3.4D-01, 2.1D-08, 2.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.632350 1 Cd s 52 -45.904542 2 Br s
34 -16.602574 1 Cd dyy 36 -16.602475 1 Cd dzz
31 -16.489780 1 Cd dxx 51 13.575713 2 Br s
84 13.617092 2 Br dxx 87 13.170967 2 Br dyy
89 13.169785 2 Br dzz 28 -8.202402 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.560311D+00
MO Center= -4.5D-01, 8.3D-08, 8.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 60.387679 1 Cd s 52 44.329539 2 Br s
31 -17.069738 1 Cd dxx 34 -16.286224 1 Cd dyy
36 -16.286173 1 Cd dzz 51 -13.498475 2 Br s
87 -12.850900 2 Br dyy 89 -12.853879 2 Br dzz
84 -12.723906 2 Br dxx 53 8.348359 2 Br s
Vector 73 Occ=0.000000D+00 E= 1.568893D+00
MO Center= -1.0D+00, -9.3D-08, -3.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.278507 1 Cd py 14 -1.470903 1 Cd py
8 -1.115481 1 Cd py 12 0.855739 1 Cd pz
61 -0.826632 2 Br py 97 0.725519 2 Br fxxy
15 -0.552427 1 Cd pz 79 -0.541433 2 Br dxy
17 0.530313 1 Cd py 85 0.507410 2 Br dxy
Vector 74 Occ=0.000000D+00 E= 1.569359D+00
MO Center= -1.0D+00, 1.6D-08, -4.0D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.272249 1 Cd pz 15 -1.465788 1 Cd pz
9 -1.112768 1 Cd pz 11 -0.853388 1 Cd py
62 -0.850309 2 Br pz 98 0.753101 2 Br fxxz
80 -0.555309 2 Br dxz 14 0.550506 1 Cd py
18 0.528232 1 Cd pz 86 0.520213 2 Br dxz
Vector 75 Occ=0.000000D+00 E= 1.664576D+00
MO Center= 1.6D+00, 1.1D-10, 1.5D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.052432 2 Br dyz 88 -2.030799 2 Br dyz
81 -0.897454 2 Br dyy 83 0.897454 2 Br dzz
87 0.887996 2 Br dyy 89 -0.887994 2 Br dzz
94 0.829690 2 Br dyz 76 -0.597027 2 Br dyz
93 -0.362792 2 Br dyy 95 0.362795 2 Br dzz
Vector 76 Occ=0.000000D+00 E= 1.668053D+00
MO Center= 1.6D+00, 1.8D-10, 1.8D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.794403 2 Br dyz 88 -1.775205 2 Br dyz
89 1.154281 2 Br dzz 83 -1.040315 2 Br dzz
81 1.011539 2 Br dyy 87 -0.875621 2 Br dyy
94 0.725251 2 Br dyz 76 -0.521881 2 Br dyz
5 -0.498054 1 Cd s 93 0.452691 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.678173D+00
MO Center= 1.4D+00, 7.7D-11, -3.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.482574 2 Br dxz 80 2.449080 2 Br dxz
92 1.067578 2 Br dxz 85 0.932429 2 Br dxy
79 -0.919848 2 Br dxy 74 -0.706807 2 Br dxz
12 0.637382 1 Cd pz 62 -0.549402 2 Br pz
108 0.549318 2 Br fxxz 98 -0.484726 2 Br fxxz
Vector 78 Occ=0.000000D+00 E= 1.679175D+00
MO Center= 1.4D+00, -6.1D-10, -1.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.491993 2 Br dxy 79 2.456498 2 Br dxy
91 1.073840 2 Br dxy 86 -0.935966 2 Br dxz
80 0.922634 2 Br dxz 73 -0.708785 2 Br dxy
11 0.619408 1 Cd py 61 -0.570056 2 Br py
107 0.538843 2 Br fxxy 97 -0.458949 2 Br fxxy
Vector 79 Occ=0.000000D+00 E= 1.715920D+00
MO Center= 1.7D+00, 5.5D-10, 1.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.214731 2 Br fxyz 110 -2.842844 2 Br fxyz
99 -1.843083 2 Br fxyy 101 1.842793 2 Br fxzz
109 1.242920 2 Br fxyy 111 -1.243210 2 Br fxzz
82 0.167363 2 Br dyz 88 -0.165529 2 Br dyz
29 -0.134250 1 Cd dyz 23 0.123695 1 Cd dyz
Vector 80 Occ=0.000000D+00 E= 1.716687D+00
MO Center= 1.2D+00, -6.1D-09, -6.8D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.085542 1 Cd s 52 15.163382 2 Br s
31 -6.289248 1 Cd dxx 34 -5.850179 1 Cd dyy
36 -5.847105 1 Cd dzz 60 -5.432031 2 Br px
87 -5.147417 2 Br dyy 89 -5.063604 2 Br dzz
51 -4.514958 2 Br s 57 -3.103832 2 Br px
Vector 81 Occ=0.000000D+00 E= 1.719626D+00
MO Center= 1.7D+00, 7.1D-10, 4.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.664793 2 Br fxyz 110 -2.468961 2 Br fxyz
5 -2.288296 1 Cd s 101 -2.298764 2 Br fxzz
99 1.891942 2 Br fxyy 109 -1.484749 2 Br fxyy
52 -1.401969 2 Br s 111 1.338518 2 Br fxzz
31 0.630804 1 Cd dxx 36 0.616807 1 Cd dzz
Vector 82 Occ=0.000000D+00 E= 1.723090D+00
MO Center= 1.7D+00, -5.1D-10, -3.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.040828 2 Br fyzz 114 -2.057100 2 Br fyzz
103 1.623222 2 Br fyyz 113 -1.056681 2 Br fyyz
102 -1.009102 2 Br fyyy 112 0.665437 2 Br fyyy
105 -0.553028 2 Br fzzz 115 0.406288 2 Br fzzz
98 0.091371 2 Br fxxz 62 -0.054149 2 Br pz
Vector 83 Occ=0.000000D+00 E= 1.723830D+00
MO Center= 1.7D+00, -9.2D-10, -4.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.012262 2 Br fyyz 113 -1.997503 2 Br fyyz
104 -1.669132 2 Br fyzz 114 1.195477 2 Br fyzz
105 -1.025105 2 Br fzzz 115 0.716722 2 Br fzzz
102 0.500371 2 Br fyyy 97 0.285709 2 Br fxxy
112 -0.263028 2 Br fyyy 107 -0.154888 2 Br fxxy
Vector 84 Occ=0.000000D+00 E= 1.771839D+00
MO Center= 1.7D+00, -2.2D-09, 6.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.983940 2 Br fxxz 108 -2.815176 2 Br fxxz
103 -1.196701 2 Br fyyz 62 1.185071 2 Br pz
105 -1.144392 2 Br fzzz 97 -1.120685 2 Br fxxy
107 1.057305 2 Br fxxy 86 -0.706489 2 Br dxz
59 0.682811 2 Br pz 80 0.598368 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 1.776563D+00
MO Center= 1.7D+00, 1.2D-08, 4.7D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.941155 2 Br fxxy 107 -2.859044 2 Br fxxy
61 1.337370 2 Br py 102 -1.237798 2 Br fyyy
98 1.104618 2 Br fxxz 108 -1.073778 2 Br fxxz
104 -1.062677 2 Br fyzz 58 0.773893 2 Br py
103 -0.692919 2 Br fyyz 85 -0.682415 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 1.876001D+00
MO Center= 1.5D+00, -1.6D-10, -1.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.421376 2 Br s 5 -4.637286 1 Cd s
99 -2.916632 2 Br fxyy 101 -2.828111 2 Br fxzz
60 2.446418 2 Br px 84 -1.995436 2 Br dxx
109 1.959180 2 Br fxyy 111 1.901651 2 Br fxzz
106 -1.867248 2 Br fxxx 51 -1.845893 2 Br s
Vector 87 Occ=0.000000D+00 E= 1.913846D+00
MO Center= 9.7D-02, -7.1D-08, -7.1D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 54.030857 1 Cd s 34 -14.517066 1 Cd dyy
36 -14.517082 1 Cd dzz 31 -13.739316 1 Cd dxx
60 -12.010227 2 Br px 52 11.874217 2 Br s
25 -7.369937 1 Cd dxx 28 -7.347905 1 Cd dyy
30 -7.348697 1 Cd dzz 57 -6.889006 2 Br px
Vector 88 Occ=0.000000D+00 E= 2.028800D+00
MO Center= 1.4D+00, 1.8D-09, -3.7D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.548611 2 Br pz 59 13.502632 2 Br pz
61 -8.850060 2 Br py 65 -7.916293 2 Br pz
113 -7.590581 2 Br fyyz 115 -7.584596 2 Br fzzz
108 -7.492962 2 Br fxxz 98 -6.747581 2 Br fxxz
103 -6.556510 2 Br fyyz 105 -6.568223 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.031263D+00
MO Center= 1.4D+00, -9.3D-09, -3.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.434313 2 Br py 58 13.438497 2 Br py
62 8.807119 2 Br pz 64 -7.882323 2 Br py
112 -7.561156 2 Br fyyy 114 -7.545512 2 Br fyzz
107 -7.445826 2 Br fxxy 97 -6.736444 2 Br fxxy
102 -6.513661 2 Br fyyy 104 -6.541904 2 Br fyzz
Vector 90 Occ=0.000000D+00 E= 2.075966D+00
MO Center= 3.1D-01, 8.6D-08, 8.6D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.758522 1 Cd s 60 18.821756 2 Br px
52 11.135023 2 Br s 57 10.821497 2 Br px
31 -8.657580 1 Cd dxx 34 -8.144968 1 Cd dyy
36 -8.174256 1 Cd dzz 109 -6.979376 2 Br fxyy
111 -6.979043 2 Br fxzz 63 -6.471018 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.085522D+00
MO Center= -1.2D+00, -1.2D-09, -2.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.182918 1 Cd dyz 23 -1.481193 1 Cd dyz
35 -1.052455 1 Cd dyz 28 -0.957379 1 Cd dyy
30 0.957795 1 Cd dzz 22 0.649807 1 Cd dyy
24 -0.649712 1 Cd dzz 34 0.462050 1 Cd dyy
36 -0.461317 1 Cd dzz 110 -0.429005 2 Br fxyz
Vector 92 Occ=0.000000D+00 E= 2.085567D+00
MO Center= -1.2D+00, -1.2D-09, -8.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.914314 1 Cd dyz 23 -1.298903 1 Cd dyz
30 -1.217482 1 Cd dzz 28 0.964450 1 Cd dyy
35 -0.923046 1 Cd dyz 5 0.867374 1 Cd s
22 -0.769298 1 Cd dyy 34 -0.748691 1 Cd dyy
24 0.711189 1 Cd dzz 60 0.531279 2 Br px
Vector 93 Occ=0.000000D+00 E= 2.168649D+00
MO Center= -1.0D+00, -3.4D-08, -1.3D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.136259 2 Br py 58 3.527548 2 Br py
26 2.756502 1 Cd dxy 62 2.304387 2 Br pz
112 -2.222836 2 Br fyyy 114 -2.219650 2 Br fyzz
64 -2.115179 2 Br py 97 -2.016036 2 Br fxxy
20 -1.789255 1 Cd dxy 102 -1.621539 2 Br fyyy
Vector 94 Occ=0.000000D+00 E= 2.169091D+00
MO Center= -1.0D+00, 5.5D-09, -1.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.994334 2 Br pz 59 3.446047 2 Br pz
27 2.761195 1 Cd dxz 61 -2.251042 2 Br py
113 -2.174478 2 Br fyyz 115 -2.173354 2 Br fzzz
65 -2.066743 2 Br pz 98 -1.969925 2 Br fxxz
21 -1.792326 1 Cd dxz 33 -1.602792 1 Cd dxz
Vector 95 Occ=0.000000D+00 E= 2.361017D+00
MO Center= -1.2D+00, 2.2D-11, -1.9D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.060673 1 Cd fyyz 45 -1.172702 1 Cd fyzz
46 -0.685293 1 Cd fzzz 43 0.395510 1 Cd fyyy
Vector 96 Occ=0.000000D+00 E= 2.361017D+00
MO Center= -1.2D+00, -1.6D-10, 3.4D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.058299 1 Cd fyzz 44 1.179562 1 Cd fyyz
43 -0.687669 1 Cd fyyy 46 -0.388650 1 Cd fzzz
Vector 97 Occ=0.000000D+00 E= 2.362255D+00
MO Center= -1.2D+00, 2.5D-10, 5.6D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.889851 1 Cd fxyz 40 -1.288547 1 Cd fxyy
42 1.288481 1 Cd fxzz 100 -0.095527 2 Br fxyz
110 0.091765 2 Br fxyz 101 -0.042995 2 Br fxzz
99 0.042199 2 Br fxyy 109 -0.041419 2 Br fxyy
111 0.040418 2 Br fxzz 29 -0.026627 1 Cd dyz
Vector 98 Occ=0.000000D+00 E= 2.362256D+00
MO Center= -1.2D+00, 6.6D-10, 1.4D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.576790 1 Cd fxyz 40 1.448179 1 Cd fxyy
42 -1.441394 1 Cd fxzz 5 -0.220288 1 Cd s
60 -0.138157 2 Br px 109 0.097534 2 Br fxyy
101 0.088924 2 Br fxzz 100 -0.085616 2 Br fxyz
110 0.082104 2 Br fxyz 57 -0.078763 2 Br px
Vector 99 Occ=0.000000D+00 E= 2.367259D+00
MO Center= -6.2D-01, -2.0D-07, -2.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.712045 1 Cd s 60 11.151570 2 Br px
57 6.365150 2 Br px 34 -5.015402 1 Cd dyy
36 -5.016151 1 Cd dzz 109 -4.002454 2 Br fxyy
111 -4.004298 2 Br fxzz 25 -3.912727 1 Cd dxx
63 -3.792212 2 Br px 106 -3.791413 2 Br fxxx
Vector 100 Occ=0.000000D+00 E= 2.376740D+00
MO Center= -1.2D+00, 2.1D-07, 8.0D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.270783 1 Cd fxxy 61 1.458591 2 Br py
107 -0.903458 2 Br fxxy 39 0.852830 1 Cd fxxz
58 0.851364 2 Br py 45 -0.571844 1 Cd fyzz
43 -0.562967 1 Cd fyyy 62 0.547800 2 Br pz
64 -0.528978 2 Br py 102 -0.458326 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.377035D+00
MO Center= -1.2D+00, -3.5D-08, 9.3D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.270931 1 Cd fxxz 62 1.470526 2 Br pz
108 -0.905382 2 Br fxxz 59 0.857795 2 Br pz
38 -0.852885 1 Cd fxxy 46 -0.567383 1 Cd fzzz
44 -0.558651 1 Cd fyyz 61 -0.552278 2 Br py
65 -0.531894 2 Br pz 103 -0.462121 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.469634D+00
MO Center= -8.5D-01, 9.6D-09, 9.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.487114 2 Br px 52 6.061255 2 Br s
57 4.285425 2 Br px 106 -3.115794 2 Br fxxx
63 -2.498246 2 Br px 99 -2.486602 2 Br fxyy
101 -2.486747 2 Br fxzz 51 -2.026226 2 Br s
87 -1.932879 2 Br dyy 89 -1.931493 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.542031D+00
MO Center= -1.3D+00, 2.2D-09, 2.2D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.159697 1 Cd s 4 17.038305 1 Cd s
3 -6.445234 1 Cd s 25 -6.132400 1 Cd dxx
52 6.074714 2 Br s 28 -5.875391 1 Cd dyy
30 -5.875727 1 Cd dzz 34 -5.741224 1 Cd dyy
36 -5.741033 1 Cd dzz 22 -5.405583 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 4.020371D+00
MO Center= 1.4D+00, 3.1D-09, 3.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.584725 2 Br px 51 7.284284 2 Br s
49 -6.430177 2 Br s 52 -5.814814 2 Br s
5 5.187256 1 Cd s 50 -4.983166 2 Br s
57 -4.044955 2 Br px 87 2.896962 2 Br dyy
89 2.893165 2 Br dzz 84 2.868752 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.135687D+00
MO Center= 1.7D+00, 5.5D-10, -1.5D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.442251 2 Br pz 59 19.496273 2 Br pz
61 -13.696932 2 Br py 98 -13.160969 2 Br fxxz
103 -13.147690 2 Br fyyz 105 -13.144445 2 Br fzzz
108 -9.021723 2 Br fxxz 113 -9.049356 2 Br fyyz
115 -9.051466 2 Br fzzz 65 -8.442475 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.137966D+00
MO Center= 1.7D+00, -3.1D-09, -1.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.476357 2 Br py 58 19.517177 2 Br py
62 13.709754 2 Br pz 97 -13.165791 2 Br fxxy
102 -13.158164 2 Br fyyy 104 -13.151942 2 Br fyzz
107 -9.034013 2 Br fxxy 112 -9.058485 2 Br fyyy
114 -9.062080 2 Br fyzz 64 -8.456567 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.207874D+00
MO Center= 1.8D+00, 1.9D-10, 2.0D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.012464 2 Br px 57 22.009537 2 Br px
99 -14.664906 2 Br fxyy 96 -14.587516 2 Br fxxx
101 -14.659107 2 Br fxzz 106 -10.572253 2 Br fxxx
109 -10.446016 2 Br fxyy 111 -10.449880 2 Br fxzz
63 -9.727926 2 Br px 5 7.367811 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.180140D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193854 1 Cd fxxy 43 -2.188395 1 Cd fyyy
45 -2.188427 1 Cd fyzz 11 2.037969 1 Cd py
8 1.740685 1 Cd py 61 0.862797 2 Br py
39 -0.823964 1 Cd fxxz 44 -0.821873 1 Cd fyyz
46 -0.821931 1 Cd fzzz 14 -0.797451 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.180685D+00
MO Center= -1.2D+00, 2.4D-09, -6.2D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193841 1 Cd fxxz 44 -2.188395 1 Cd fyyz
46 -2.188427 1 Cd fzzz 12 2.038095 1 Cd pz
9 1.740614 1 Cd pz 62 0.861303 2 Br pz
38 0.823959 1 Cd fxxy 43 0.821908 1 Cd fyyy
45 0.821966 1 Cd fyzz 15 -0.797505 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.348622D+00
MO Center= -1.2D+00, 3.6D-10, 3.6D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.557754 1 Cd s 10 -2.523883 1 Cd px
34 -2.511257 1 Cd dyy 36 -2.511202 1 Cd dzz
52 2.428590 2 Br s 37 2.401418 1 Cd fxxx
40 2.375018 1 Cd fxyy 42 2.375063 1 Cd fxzz
31 -2.022146 1 Cd dxx 7 -1.788264 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.032323D+00
MO Center= 1.6D+00, -2.4D-10, -2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.022487 2 Br s 52 41.866005 2 Br s
49 35.710944 2 Br s 51 -20.761859 2 Br s
84 -18.496227 2 Br dxx 87 -18.477663 2 Br dyy
89 -18.478895 2 Br dzz 78 -13.230226 2 Br dxx
81 -13.244606 2 Br dyy 83 -13.243331 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.052081D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.670031 1 Cd s 19 -15.350843 1 Cd dxx
22 -15.383814 1 Cd dyy 24 -15.383820 1 Cd dzz
5 15.200443 1 Cd s 2 -13.794169 1 Cd s
25 -5.550011 1 Cd dxx 28 -5.446268 1 Cd dyy
30 -5.446265 1 Cd dzz 3 4.177273 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.970404D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.466929 1 Cd s 2 -13.883655 1 Cd s
5 10.614558 1 Cd s 19 -10.574982 1 Cd dxx
22 -10.588804 1 Cd dyy 24 -10.588803 1 Cd dzz
3 6.533990 1 Cd s 1 4.385139 1 Cd s
25 -3.432233 1 Cd dxx 28 -3.383769 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.739093D+01
MO Center= 1.7D+00, 8.7D-14, 8.5D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.546763 2 Br s 72 -15.972618 2 Br dxx
75 -15.972414 2 Br dyy 77 -15.972400 2 Br dzz
48 15.302450 2 Br s 51 13.111646 2 Br s
50 5.216221 2 Br s 78 -4.088507 2 Br dxx
81 -4.089731 2 Br dyy 83 -4.089772 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.190895D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.124535 1 Cd s 2 -6.035874 1 Cd s
19 -3.889739 1 Cd dxx 22 -3.894321 1 Cd dyy
24 -3.894321 1 Cd dzz 5 3.532054 1 Cd s
1 3.376000 1 Cd s 3 2.745304 1 Cd s
25 -1.184256 1 Cd dxx 28 -1.168029 1 Cd dyy
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 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 29 30
overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 37 36 39 38 40
overlap 0.997 0.988 0.998 0.995 1.000 0.903 0.999 0.999 0.998 0.902
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.985 1.000 0.997 0.991 0.994 0.998 0.999 0.995 1.000 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 56 53 57 54 55 58 60 62
overlap 0.993 0.999 0.973 0.999 0.993 0.979 1.000 0.991 0.998 0.996
alpha 61 62 63 64 65 66 67 68 69 70
beta 59 61 64 63 65 67 66 68 69 70
overlap 1.000 0.994 0.997 0.998 0.996 0.997 0.999 0.995 0.998 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 83 82
overlap 1.000 0.999 0.997 1.000 0.966 0.999 0.995 0.947 0.965 0.938
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 79 80 85 84 86 87 89 88 90
overlap 0.973 0.999 0.951 0.968 0.990 0.991 0.999 0.999 1.000 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 99 95 96 97 98 100
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.998 0.998 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
center of mass
--------------
x = -0.10118868 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1411.682513701292 0.000000000000
0.000000000000 0.000000000000 1411.682513701292
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.599718 -31.919559 -30.671775 61.991615
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 -16.832244 -245.800816 -223.461438 452.430011
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 -24.372368 -14.819320 -9.553047 0.000000
2 0 1 1 0.595097 -0.079957 0.675054 0.000000
2 0 0 2 -25.733343 -14.636459 -11.096884 0.000000
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-154863-perm/dft-pbe-154863.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 226.5 date: Fri May 6 03:28:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Caching 1-el integrals
Time after variat. SCF: 228.4
Time prior to 1st pass: 228.4
Total DFT energy = -2741.255241197183
One electron energy = -4120.210575920522
Coulomb energy = 1357.091346534489
Exchange-Corr. energy = -106.047612735453
Nuclear repulsion energy = 127.911600924303
Numeric. integr. density = 53.999999928747
Total iterative time = 6.1s
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.351762 0.000000 0.000000 0.000252 -0.000000 -0.000000
2 Br 3.120767 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 240.5 date: Fri May 6 03:28:54 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Caching 1-el integrals
Time after variat. SCF: 242.0
Time prior to 1st pass: 242.1
Total DFT energy = -2741.255241466882
One electron energy = -4119.300252846310
Coulomb energy = 1356.646179352652
Exchange-Corr. energy = -106.047003160102
Nuclear repulsion energy = 127.445835186878
Numeric. integr. density = 53.999999919828
Total iterative time = 6.1s
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.371762 0.000000 0.000000 -0.000224 -0.000000 -0.000000
2 Br 3.120767 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 254.2 date: Fri May 6 03:29:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Caching 1-el integrals
Time after variat. SCF: 255.7
Time prior to 1st pass: 255.7
Total DFT energy = -2741.255242393406
One electron energy = -4119.754173393620
Coulomb energy = 1356.868155814197
Exchange-Corr. energy = -106.047305711798
Nuclear repulsion energy = 127.678080897815
Numeric. integr. density = 53.999999924428
Total iterative time = 6.2s
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.361762 0.010000 0.000000 0.000012 0.000019 0.000003
2 Br 3.120767 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 267.7 date: Fri May 6 03:29:21 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Caching 1-el integrals
Time after variat. SCF: 269.2
Time prior to 1st pass: 269.2
Total DFT energy = -2741.255242392930
One electron energy = -4119.754173393562
Coulomb energy = 1356.868155814583
Exchange-Corr. energy = -106.047305711766
Nuclear repulsion energy = 127.678080897815
Numeric. integr. density = 53.999999924415
Total iterative time = 6.1s
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.361762 -0.010000 0.000000 0.000012 -0.000019 -0.000003
2 Br 3.120767 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 280.5 date: Fri May 6 03:29:34 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Caching 1-el integrals
Time after variat. SCF: 282.1
Time prior to 1st pass: 282.1
Total DFT energy = -2741.255242427540
One electron energy = -4119.754173930569
Coulomb energy = 1356.868156356971
Exchange-Corr. energy = -106.047305751757
Nuclear repulsion energy = 127.678080897815
Numeric. integr. density = 53.999999924421
Total iterative time = 6.1s
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.361762 0.000000 0.010000 0.000012 0.000003 0.000012
2 Br 3.120767 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 293.5 date: Fri May 6 03:29:46 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Caching 1-el integrals
Time after variat. SCF: 295.0
Time prior to 1st pass: 295.0
Total DFT energy = -2741.255242427532
One electron energy = -4119.754173930416
Coulomb energy = 1356.868156356773
Exchange-Corr. energy = -106.047305751704
Nuclear repulsion energy = 127.678080897815
Numeric. integr. density = 53.999999924408
Total iterative time = 6.1s
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.361762 0.000000 -0.010000 0.000012 -0.000003 -0.000012
2 Br 3.120767 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 307.1 date: Fri May 6 03:30:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Caching 1-el integrals
Time after variat. SCF: 308.7
Time prior to 1st pass: 308.7
Total DFT energy = -2741.255241467277
One electron energy = -4119.300252835238
Coulomb energy = 1356.646179341043
Exchange-Corr. energy = -106.047003159960
Nuclear repulsion energy = 127.445835186878
Numeric. integr. density = 53.999999919828
Total iterative time = 6.2s
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.361762 0.000000 0.000000 -0.000224 -0.000000 -0.000000
2 Br 3.130767 0.000000 0.000000 0.000224 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 320.4 date: Fri May 6 03:30:13 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Caching 1-el integrals
Time after variat. SCF: 322.0
Time prior to 1st pass: 322.0
Total DFT energy = -2741.255241200407
One electron energy = -4120.210575915179
Coulomb energy = 1357.091346525737
Exchange-Corr. energy = -106.047612735267
Nuclear repulsion energy = 127.911600924303
Numeric. integr. density = 53.999999928747
Total iterative time = 6.1s
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.361762 0.000000 0.000000 0.000252 -0.000000 -0.000000
2 Br 3.110767 0.000000 0.000000 -0.000252 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 333.5 date: Fri May 6 03:30:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Caching 1-el integrals
Time after variat. SCF: 335.1
Time prior to 1st pass: 335.1
Total DFT energy = -2741.255242393782
One electron energy = -4119.754173390627
Coulomb energy = 1356.868155810414
Exchange-Corr. energy = -106.047305711384
Nuclear repulsion energy = 127.678080897815
Numeric. integr. density = 53.999999924415
Total iterative time = 6.1s
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.361762 0.000000 0.000000 0.000012 -0.000019 -0.000003
2 Br 3.120767 0.010000 0.000000 -0.000012 0.000019 0.000003
atom: 2 xyz: 2(-) wall time: 346.9 date: Fri May 6 03:30:40 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Caching 1-el integrals
Time after variat. SCF: 348.5
Time prior to 1st pass: 348.5
Total DFT energy = -2741.255242394905
One electron energy = -4119.754173393096
Coulomb energy = 1356.868155810804
Exchange-Corr. energy = -106.047305710428
Nuclear repulsion energy = 127.678080897815
Numeric. integr. density = 53.999999924428
Total iterative time = 6.1s
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.361762 0.000000 0.000000 0.000012 0.000019 0.000003
2 Br 3.120767 -0.010000 0.000000 -0.000012 -0.000019 -0.000003
atom: 2 xyz: 3(+) wall time: 360.4 date: Fri May 6 03:30:53 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Caching 1-el integrals
Time after variat. SCF: 362.0
Time prior to 1st pass: 362.0
Total DFT energy = -2741.255242429080
One electron energy = -4119.754173932946
Coulomb energy = 1356.868156357518
Exchange-Corr. energy = -106.047305751467
Nuclear repulsion energy = 127.678080897815
Numeric. integr. density = 53.999999924408
Total iterative time = 6.1s
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.361762 0.000000 0.000000 0.000012 -0.000003 -0.000012
2 Br 3.120767 0.000000 0.010000 -0.000012 0.000003 0.000012
atom: 2 xyz: 3(-) wall time: 373.7 date: Fri May 6 03:31:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Caching 1-el integrals
Time after variat. SCF: 375.3
Time prior to 1st pass: 375.3
Total DFT energy = -2741.255242429094
One electron energy = -4119.754173933181
Coulomb energy = 1356.868156357793
Exchange-Corr. energy = -106.047305751522
Nuclear repulsion energy = 127.678080897815
Numeric. integr. density = 53.999999924421
Total iterative time = 6.2s
--------------------------
Expectation value of S2:
--------------------------
= 2.0033 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cd -2.361762 0.000000 0.000000 0.000012 0.000003 0.000012
2 Br 3.120767 0.000000 -0.010000 -0.000012 -0.000003 -0.000012
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.0238 -0.0000 -0.0000 -0.0238 0.0000 0.0000
2 -0.0000 0.0019 0.0003 0.0000 -0.0019 -0.0003
3 -0.0000 0.0003 0.0012 0.0000 -0.0003 -0.0012
4 -0.0238 0.0000 0.0000 0.0238 -0.0000 -0.0000
5 0.0000 -0.0019 -0.0003 -0.0000 0.0019 0.0003
6 0.0000 -0.0003 -0.0012 -0.0000 0.0003 0.0012
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.1057 [ 5.3110]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = -0.1057 [ -0.5078]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.6955 [ 3.3404]
d_dipole_y/ = -0.0030 [ -0.0144]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = 0.3045 [ 1.4628]
d_dipole_y/ = 0.0030 [ 0.0144]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.0030 [ -0.0143]
d_dipole_z/ = 0.7021 [ 3.3724]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0030 [ 0.0143]
d_dipole_z/ = 0.2979 [ 1.4308]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-154863-perm/dft-pbe-154863.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-154863-perm/dft-pbe-154863.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-154863-perm/dft-pbe-154863.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
Cd 1 -2.3617621D+00 1.3877788D-17 0.0000000D+00 1.1390360D+02
Br 2 3.1207673D+00 1.3877788D-17 0.0000000D+00 7.9916500D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 2.09186D-01
2 -9.15109D-08 1.65035D-02
3 -8.82493D-08 2.53196D-03 1.07120D-02
4 -2.49737D-01 1.72935D-07 1.73099D-07 2.98149D-01
5 5.08679D-08 -1.97027D-02 -3.02357D-03 -1.33623D-07 2.35221D-02
6 3.76427D-08 -3.02200D-03 -1.27886D-02 -1.25893D-07 3.60876D-03 1.52676D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.00 0.00 0.05 25.01 33.45 115.78
1 0.00014 0.00092 0.07182 -0.00000 -0.00000 -0.06017
2 -0.00889 -0.07127 0.00093 0.02115 -0.05632 0.00000
3 0.07128 -0.00889 -0.00002 -0.05632 -0.02115 0.00000
4 0.00014 0.00092 0.07182 -0.00000 -0.00000 0.08575
5 -0.00889 -0.07127 0.00093 -0.03015 0.08028 -0.00000
6 0.07128 -0.00889 -0.00002 0.08028 0.03015 -0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.001 || 0.001 -0.043 0.342
2 0.001 || -0.004 0.342 0.043
3 0.051 || 0.345 0.004 -0.000
4 25.011 || -0.000 0.029 -0.076
5 33.445 || -0.000 -0.070 -0.026
6 115.785 || -0.363 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.001 || 0.005159 0.119 5.030 14.253
2 0.001 || 0.005159 0.119 5.030 14.253
3 0.051 || 0.005159 0.119 5.030 14.253
4 25.011 || 0.000284 0.007 0.277 0.786
5 33.445 || 0.000242 0.006 0.236 0.669
6 115.785 || 0.005714 0.132 5.570 15.785
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:1.2037D-35
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 2.09186D-01
2 2.17863D-23 0.00000D+00
3 2.17863D-23 0.00000D+00 0.00000D+00
4 -2.49737D-01 -3.46795D-23 -3.46795D-23 2.98149D-01
5 -1.30048D-23 0.00000D+00 0.00000D+00 1.55258D-23 0.00000D+00
6 -8.66989D-24 0.00000D+00 0.00000D+00 1.03506D-23 0.00000D+00 0.00000D+00
center of mass
--------------
x = -0.10118868 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1411.682513701292 0.000000000000
0.000000000000 0.000000000000 1411.682513701292
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.042644 cm-1 ( 0.061354 K)
C= 0.042644 cm-1 ( 0.061354 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 0.165 kcal/mol ( 0.000264 au)
Thermal correction to Energy = 2.088 kcal/mol ( 0.003328 au)
Thermal correction to Enthalpy = 2.680 kcal/mol ( 0.004271 au)
Total Entropy = 63.688 cal/mol-K
- Translational = 41.672 cal/mol-K (mol. weight = 193.8201)
- Rotational = 18.848 cal/mol-K (symmetry # = 1)
- Vibrational = 3.168 cal/mol-K
Cv (constant volume heat capacity) = 6.901 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 1.935 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency 0.00 0.00 0.00 0.00 0.00 115.78
1 0.00000 0.00000 0.00000 0.00000 0.07183 -0.06017
2 0.09370 0.00000 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.09370 0.00000 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.07183 0.08575
5 0.00000 0.00000 0.11186 0.00000 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.11186 0.00000 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.000 0.313 -0.001
2 0.000 || 0.000 -0.001 0.316
3 0.000 || -0.000 0.164 0.002
4 0.000 || -0.000 0.002 0.160
5 0.000 || 0.345 -0.000 -0.000
6 115.785 || -0.363 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.004246 0.098 4.140 11.731
2 0.000 || 0.004328 0.100 4.219 11.956
3 0.000 || 0.001161 0.027 1.131 3.206
4 0.000 || 0.001110 0.026 1.083 3.068
5 0.000 || 0.005159 0.119 5.030 14.253
6 115.785 || 0.005714 0.132 5.570 15.785
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 153.8s wall: 169.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Cd Def2-TZVP 14 46 6s4p3d1f
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 20.000 2.223
2 35.000 2.160
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.36176209 0.00000000 0.00000000 2.223
2 3.12076734 0.00000000 0.00000000 2.160
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 112, 0 ) 0
number of -cosmo- surface points = 224
molecular surface = 99.994 angstrom**2
molecular volume = 73.090 angstrom**3
G(cav/disp) = 1.360 kcal/mol
...... 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 : 54
Alpha electrons : 28
Beta electrons : 26
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 115
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cd 1.55 123 13.0 590
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Cd1 charge=1 mult=3
Time after variat. SCF: 388.9
Time prior to 1st pass: 388.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62239200
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.5,diis 1 -2741.2552424606 -2.87D+03 1.39D-07 7.43D-11 391.2
1.38D-07 1.05D-10
d= 0,ls=0.5,diis 2 -2741.2552424608 -1.68D-10 9.53D-08 4.79D-11 393.2
9.89D-08 6.36D-11
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62238272
Stack Space remaining (MW): 62.26 62258156
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -2741.3549760129 -9.97D-02 1.22D-03 8.47D-04 397.7
2.90D-04 6.68D-04
d= 0,ls=0.5,diis 2 -2741.3559778114 -1.00D-03 8.05D-04 2.02D-04 400.1
1.71D-04 2.05D-04
d= 0,ls=0.5,diis 3 -2741.3562252863 -2.47D-04 4.94D-04 5.77D-05 402.5
1.22D-04 8.13D-05
d= 0,ls=0.5,diis 4 -2741.3563108792 -8.56D-05 2.58D-04 2.06D-05 404.9
8.46D-05 4.15D-05
d= 0,ls=0.5,diis 5 -2741.3563483880 -3.75D-05 1.25D-04 6.68D-06 407.3
6.38D-05 2.15D-05
d= 0,ls=0.5,diis 6 -2741.3563661190 -1.77D-05 6.55D-05 2.66D-06 409.7
4.65D-05 1.23D-05
d= 0,ls=0.5,diis 7 -2741.3563753070 -9.19D-06 3.75D-05 8.10D-07 412.2
3.52D-05 6.75D-06
d= 0,ls=0.5,diis 8 -2741.3563794484 -4.14D-06 2.03D-05 7.16D-07 414.6
2.48D-05 4.81D-06
d= 0,ls=0.5,diis 9 -2741.3563822168 -2.77D-06 1.36D-05 5.28D-07 417.0
2.02D-05 3.12D-06
d= 0,ls=0.5,diis 10 -2741.3563838064 -1.59D-06 7.98D-06 4.94D-07 419.4
1.51D-05 2.12D-06
d= 0,ls=0.5,diis 11 -2741.3563848710 -1.06D-06 4.77D-06 3.69D-07 421.9
1.19D-05 1.40D-06
d= 0,ls=0.5,diis 12 -2741.3563856320 -7.61D-07 3.13D-06 2.54D-07 424.4
9.21D-06 9.06D-07
Total DFT energy = -2741.356386008337
One electron energy = -4109.556083981181
Coulomb energy = 1356.820192038787
Exchange-Corr. energy = -106.046748385903
Nuclear repulsion energy = 127.678293282916
COSMO energy = -10.252038962956
Numeric. integr. density = 53.999999915837
Total iterative time = 37.6s
COSMO solvation results
-----------------------
gas phase energy = -2741.255242460893
sol phase energy = -2741.356386008337
(electrostatic) solvation energy = 0.101143547444 ( 63.47 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811320D+02
MO Center= 1.7D+00, -4.4D-16, -2.1D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000677 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.191565D+01
MO Center= 1.7D+00, -5.3D-13, -2.4D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968905 2 Br s 49 -0.061207 2 Br s
52 -0.040537 2 Br s 50 -0.032374 2 Br s
72 0.030767 2 Br dxx 75 0.030851 2 Br dyy
77 0.030757 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.583379D+01
MO Center= 1.7D+00, 1.3D-13, 4.6D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.937049 2 Br py 56 0.349614 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.582773D+01
MO Center= 1.7D+00, 3.7D-13, 1.4D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000204 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.582606D+01
MO Center= 1.7D+00, -2.5D-14, 1.9D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.937048 2 Br pz 55 -0.349613 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.501181D+00
MO Center= 1.7D+00, -8.0D-12, -3.5D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938203 2 Br s 51 0.062750 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.382768D+00
MO Center= 1.7D+00, -1.5D-12, -7.2D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.941316 2 Br py 59 0.351269 2 Br pz
61 0.058697 2 Br py 64 0.036847 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.365986D+00
MO Center= 1.7D+00, 3.4D-12, 2.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007343 2 Br px 60 0.066055 2 Br px
63 0.036747 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.361248D+00
MO Center= 1.7D+00, -2.4D-12, -1.9D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.940317 2 Br pz 58 -0.350896 2 Br py
62 0.055291 2 Br pz 65 0.035989 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.034003D+00
MO Center= -1.2D+00, 8.3D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.934116 1 Cd s 2 -0.737987 1 Cd s
4 0.426275 1 Cd s 1 0.205827 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.584079D+00
MO Center= 1.6D+00, -9.1D-12, -6.0D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.881909 2 Br dyz 75 0.791436 2 Br dyy
72 -0.565978 2 Br dxx 77 -0.225366 2 Br dzz
7 -0.080927 1 Cd px 82 0.079028 2 Br dyz
81 0.070881 2 Br dyy 78 -0.050774 2 Br dxx
Vector 12 Occ=1.000000D+00 E=-2.583976D+00
MO Center= -1.2D+00, -1.3D-08, -4.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.823938 1 Cd py 9 0.307499 1 Cd pz
11 0.149899 1 Cd py 12 0.055943 1 Cd pz
Vector 13 Occ=1.000000D+00 E=-2.583651D+00
MO Center= -1.2D+00, 2.3D-09, -5.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.823964 1 Cd pz 8 -0.307508 1 Cd py
12 0.149898 1 Cd pz 11 -0.055943 1 Cd py
Vector 14 Occ=1.000000D+00 E=-2.583133D+00
MO Center= -1.2D+00, 3.1D-10, 3.4D-10, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.875361 1 Cd px 10 0.158951 1 Cd px
76 0.085895 2 Br dyz 75 0.073176 2 Br dyy
72 -0.047299 2 Br dxx 77 -0.025853 2 Br dzz
Vector 15 Occ=1.000000D+00 E=-2.580857D+00
MO Center= 1.7D+00, 6.1D-13, 6.2D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.567068 2 Br dxy 74 0.584777 2 Br dxz
79 0.139541 2 Br dxy 80 0.052072 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.577300D+00
MO Center= 1.7D+00, 5.5D-13, 2.3D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.263932 2 Br dyz 75 -0.548098 2 Br dyy
77 0.548009 2 Br dzz 82 0.111881 2 Br dyz
81 -0.048517 2 Br dyy 83 0.048507 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.564697D+00
MO Center= 1.7D+00, 1.1D-12, 9.8D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.568610 2 Br dxz 73 -0.585353 2 Br dxy
80 0.135776 2 Br dxz 79 -0.050667 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.564494D+00
MO Center= 1.7D+00, 9.8D-13, 7.2D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.781679 2 Br dxx 77 -0.762905 2 Br dzz
76 0.645164 2 Br dyz 78 0.067553 2 Br dxx
83 -0.066161 2 Br dzz 82 0.055861 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-7.737429D-01
MO Center= 1.6D+00, -1.6D-11, 1.2D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.636580 2 Br s 52 0.406606 2 Br s
51 0.269961 2 Br s 5 0.082369 1 Cd s
53 0.055496 2 Br s 89 -0.048973 2 Br dzz
84 -0.039371 2 Br dxx 49 -0.038084 2 Br s
93 -0.038087 2 Br dyy 95 -0.036545 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-5.051205D-01
MO Center= -1.2D+00, 3.9D-11, -3.0D-11, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.634109 1 Cd dxx 25 0.364009 1 Cd dxx
22 -0.329964 1 Cd dyy 24 -0.308124 1 Cd dzz
28 -0.191682 1 Cd dyy 30 -0.179063 1 Cd dzz
31 0.160385 1 Cd dxx 34 -0.085429 1 Cd dyy
36 -0.080085 1 Cd dzz 60 -0.067340 2 Br px
Vector 21 Occ=1.000000D+00 E=-5.033809D-01
MO Center= -1.2D+00, -3.0D-09, -1.6D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.043931 1 Cd dxy 26 0.601855 1 Cd dxy
21 0.389102 1 Cd dxz 32 0.262555 1 Cd dxy
27 0.224329 1 Cd dxz 33 0.097858 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-5.028926D-01
MO Center= -1.2D+00, -4.6D-10, -1.5D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.044831 1 Cd dxz 27 0.602272 1 Cd dxz
20 -0.389441 1 Cd dxy 33 0.262571 1 Cd dxz
26 -0.224484 1 Cd dxy 32 -0.097871 1 Cd dxy
Vector 23 Occ=1.000000D+00 E=-5.023656D-01
MO Center= -1.2D+00, 7.0D-10, 5.6D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.118051 1 Cd dyz 29 0.644354 1 Cd dyz
35 0.278488 1 Cd dyz
Vector 24 Occ=1.000000D+00 E=-5.022953D-01
MO Center= -1.2D+00, 7.9D-10, 6.7D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.565272 1 Cd dzz 22 0.552810 1 Cd dyy
30 -0.325874 1 Cd dzz 28 0.318613 1 Cd dyy
36 -0.140773 1 Cd dzz 34 0.137311 1 Cd dyy
Vector 25 Occ=1.000000D+00 E=-3.670480D-01
MO Center= 1.6D+00, -1.5D-10, -6.4D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.383328 2 Br py 64 0.358124 2 Br py
67 0.183649 2 Br py 62 0.143568 2 Br pz
65 0.134185 2 Br pz 58 -0.115071 2 Br py
107 0.077235 2 Br fxxy 20 -0.075416 1 Cd dxy
102 0.072633 2 Br fyyy 68 0.069004 2 Br pz
Vector 26 Occ=1.000000D+00 E=-3.545791D-01
MO Center= 1.2D+00, -3.2D-09, -3.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.443975 1 Cd s 63 -0.338429 2 Br px
60 -0.335204 2 Br px 3 -0.172910 1 Cd s
4 -0.169043 1 Cd s 66 -0.157160 2 Br px
57 0.119518 2 Br px 2 0.110960 1 Cd s
19 -0.098047 1 Cd dxx 106 -0.088056 2 Br fxxx
Vector 27 Occ=1.000000D+00 E=-3.228184D-01
MO Center= 1.6D+00, -3.3D-11, -2.3D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.389631 2 Br pz 65 0.345979 2 Br pz
68 0.214295 2 Br pz 61 -0.146164 2 Br py
64 -0.129740 2 Br py 59 -0.105124 2 Br pz
67 -0.080113 2 Br py 108 0.077009 2 Br fxxz
21 -0.065851 1 Cd dxz 113 0.066175 2 Br fyyz
Vector 28 Occ=1.000000D+00 E=-2.370610D-01
MO Center= -1.1D+00, 1.9D-08, 1.9D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.097788 1 Cd s 3 -0.435080 1 Cd s
4 -0.413645 1 Cd s 6 0.293586 1 Cd s
2 0.276678 1 Cd s 63 0.167862 2 Br px
60 0.158832 2 Br px 66 0.103686 2 Br px
34 -0.085141 1 Cd dyy 36 -0.085178 1 Cd dzz
Vector 29 Occ=0.000000D+00 E=-5.969668D-02
MO Center= -1.2D+00, -2.5D-08, -8.7D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.554430 1 Cd py 14 0.457277 1 Cd py
8 -0.237611 1 Cd py 18 0.213997 1 Cd pz
15 0.176341 1 Cd pz 61 -0.145093 2 Br py
67 -0.108585 2 Br py 9 -0.091668 1 Cd pz
85 -0.082516 2 Br dxy 91 -0.073930 2 Br dxy
Vector 30 Occ=0.000000D+00 E=-5.848653D-02
MO Center= -1.2D+00, 5.5D-09, -1.0D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.561729 1 Cd pz 15 0.456970 1 Cd pz
9 -0.237853 1 Cd pz 17 -0.216700 1 Cd py
14 -0.176445 1 Cd py 62 -0.154587 2 Br pz
68 -0.120848 2 Br pz 8 0.091802 1 Cd py
86 -0.070149 2 Br dxz 92 -0.065710 2 Br dxz
Vector 31 Occ=0.000000D+00 E=-3.633853D-02
MO Center= -6.8D-01, 6.9D-09, 6.6D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.760295 1 Cd px 53 0.545454 2 Br s
13 0.486842 1 Cd px 66 0.267312 2 Br px
51 -0.250434 2 Br s 5 0.234446 1 Cd s
7 -0.231789 1 Cd px 50 -0.219498 2 Br s
69 0.216716 2 Br px 90 -0.198899 2 Br dxx
Vector 32 Occ=0.000000D+00 E= 1.448613D-02
MO Center= 1.5D+00, -2.5D-09, -1.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.955665 2 Br s 5 -1.678165 1 Cd s
52 0.739711 2 Br s 90 -0.714443 2 Br dxx
16 -0.585965 1 Cd px 95 -0.587502 2 Br dzz
51 -0.577704 2 Br s 93 -0.577918 2 Br dyy
84 -0.507948 2 Br dxx 89 -0.411617 2 Br dzz
Vector 33 Occ=0.000000D+00 E= 4.285837D-02
MO Center= 2.1D+00, 4.7D-08, 2.3D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.267296 2 Br py 61 -0.677737 2 Br py
67 -0.647135 2 Br py 71 0.624413 2 Br pz
62 -0.335492 2 Br pz 68 -0.321575 2 Br pz
17 -0.306319 1 Cd py 112 0.303690 2 Br fyyy
114 0.303961 2 Br fyzz 58 -0.298649 2 Br py
Vector 34 Occ=0.000000D+00 E= 4.386572D-02
MO Center= 2.1D+00, -2.4D-08, 4.7D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.290045 2 Br pz 62 -0.709623 2 Br pz
68 -0.691286 2 Br pz 70 -0.631200 2 Br py
61 0.345696 2 Br py 67 0.335548 2 Br py
113 0.315522 2 Br fyyz 59 -0.313864 2 Br pz
115 0.315061 2 Br fzzz 18 -0.312261 1 Cd pz
Vector 35 Occ=0.000000D+00 E= 4.414776D-02
MO Center= 2.3D+00, -1.6D-08, -6.3D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.210970 2 Br s 69 -1.882556 2 Br px
5 -1.253872 1 Cd s 6 -1.011312 1 Cd s
66 0.675797 2 Br px 60 0.577279 2 Br px
90 -0.523223 2 Br dxx 16 -0.415659 1 Cd px
95 -0.387032 2 Br dzz 93 -0.368070 2 Br dyy
Vector 36 Occ=0.000000D+00 E= 1.153233D-01
MO Center= 1.4D+00, 7.4D-09, 5.4D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.496496 1 Cd s 94 1.337113 2 Br dyz
6 -0.413506 1 Cd s 93 0.362023 2 Br dyy
36 -0.293925 1 Cd dzz 31 -0.264488 1 Cd dxx
34 -0.256807 1 Cd dyy 82 0.219339 2 Br dyz
28 -0.189075 1 Cd dyy 76 -0.189534 2 Br dyz
Vector 37 Occ=0.000000D+00 E= 1.160313D-01
MO Center= 1.6D+00, 3.7D-09, -9.0D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.732604 1 Cd s 93 0.721416 2 Br dyy
95 -0.633973 2 Br dzz 94 -0.596417 2 Br dyz
6 -0.201173 1 Cd s 36 -0.183220 1 Cd dzz
31 -0.129241 1 Cd dxx 81 0.120199 2 Br dyy
87 0.119319 2 Br dyy 28 -0.113709 1 Cd dyy
Vector 38 Occ=0.000000D+00 E= 1.257639D-01
MO Center= -1.0D+00, 3.0D-07, 1.4D-07, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.548633 1 Cd s 6 -2.447536 1 Cd s
53 1.168366 2 Br s 34 -1.002408 1 Cd dyy
36 -0.976147 1 Cd dzz 31 -0.951548 1 Cd dxx
25 -0.665233 1 Cd dxx 30 -0.666602 1 Cd dzz
28 -0.652809 1 Cd dyy 13 -0.622235 1 Cd px
Vector 39 Occ=0.000000D+00 E= 1.271414D-01
MO Center= 8.0D-01, -2.9D-07, -1.1D-07, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.403321 2 Br dxy 17 0.665498 1 Cd py
92 0.536473 2 Br dxz 70 -0.348177 2 Br py
18 0.253821 1 Cd pz 79 0.222445 2 Br dxy
85 0.213400 2 Br dxy 73 -0.196607 2 Br dxy
20 0.188259 1 Cd dxy 32 -0.152582 1 Cd dxy
Vector 40 Occ=0.000000D+00 E= 1.372872D-01
MO Center= 7.3D-01, 2.7D-09, -9.8D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.458274 2 Br dxz 18 0.709612 1 Cd pz
91 -0.555710 2 Br dxy 71 -0.331889 2 Br pz
17 -0.271072 1 Cd py 80 0.211762 2 Br dxz
21 0.192143 1 Cd dxz 74 -0.182151 2 Br dxz
68 -0.172698 2 Br pz 33 -0.162100 1 Cd dxz
Vector 41 Occ=0.000000D+00 E= 1.551452D-01
MO Center= -9.2D-03, 4.4D-09, 1.1D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.216619 1 Cd s 16 2.730238 1 Cd px
52 2.737266 2 Br s 53 -2.268585 2 Br s
69 1.791204 2 Br px 5 -1.640316 1 Cd s
90 -1.474344 2 Br dxx 66 1.170005 2 Br px
87 -0.699470 2 Br dyy 89 -0.702744 2 Br dzz
Vector 42 Occ=0.000000D+00 E= 1.909046D-01
MO Center= -9.2D-01, -2.4D-08, -9.1D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325956 1 Cd py 17 -1.189129 1 Cd py
67 0.990198 2 Br py 61 0.894200 2 Br py
112 -0.586754 2 Br fyyy 114 -0.586410 2 Br fyzz
58 0.545823 2 Br py 15 0.526002 1 Cd pz
18 -0.471379 1 Cd pz 107 -0.464468 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 1.924671D-01
MO Center= -8.6D-01, 4.5D-09, -9.9D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.334978 1 Cd pz 18 -1.175706 1 Cd pz
68 0.904857 2 Br pz 62 0.829677 2 Br pz
113 -0.546851 2 Br fyyz 115 -0.546691 2 Br fzzz
14 -0.529303 1 Cd py 59 0.506944 2 Br pz
17 0.466528 1 Cd py 108 -0.430723 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 2.225323D-01
MO Center= 1.3D+00, -2.5D-09, -3.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.258912 2 Br s 6 -3.314969 1 Cd s
52 2.603628 2 Br s 95 -2.556314 2 Br dzz
93 -2.478579 2 Br dyy 69 -2.099343 2 Br px
90 -1.344187 2 Br dxx 87 -1.321608 2 Br dyy
89 -1.294403 2 Br dzz 51 -1.286464 2 Br s
Vector 45 Occ=0.000000D+00 E= 2.417383D-01
MO Center= 2.1D+00, -5.8D-09, -4.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.536571 2 Br s 52 3.098115 2 Br s
66 -2.937580 2 Br px 60 -2.270922 2 Br px
90 -1.824761 2 Br dxx 106 1.552113 2 Br fxxx
109 1.541582 2 Br fxyy 111 1.540747 2 Br fxzz
93 -1.517103 2 Br dyy 95 -1.509032 2 Br dzz
Vector 46 Occ=0.000000D+00 E= 2.678898D-01
MO Center= 1.6D+00, -2.6D-09, -9.1D-10, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.459735 2 Br py 61 2.688534 2 Br py
107 -1.852888 2 Br fxxy 112 -1.816686 2 Br fyyy
114 -1.818475 2 Br fyzz 58 1.657680 2 Br py
68 1.382426 2 Br pz 70 -1.375957 2 Br py
64 -1.304996 2 Br py 62 1.073802 2 Br pz
Vector 47 Occ=0.000000D+00 E= 2.737960D-01
MO Center= 1.6D+00, 1.1D-09, -1.7D-09, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.527786 2 Br pz 62 2.760949 2 Br pz
108 -1.913811 2 Br fxxz 113 -1.880051 2 Br fyyz
115 -1.884769 2 Br fzzz 59 1.701453 2 Br pz
67 -1.406412 2 Br py 71 -1.368753 2 Br pz
65 -1.336309 2 Br pz 61 -1.101147 2 Br py
Vector 48 Occ=0.000000D+00 E= 3.568236D-01
MO Center= 4.5D-01, -2.0D-08, -2.1D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.803236 2 Br px 60 2.303422 2 Br px
106 -1.887257 2 Br fxxx 111 -1.697986 2 Br fxzz
109 -1.661341 2 Br fxyy 90 -1.636597 2 Br dxx
13 1.572859 1 Cd px 5 -1.466386 1 Cd s
57 1.374756 2 Br px 63 -1.114723 2 Br px
Vector 49 Occ=0.000000D+00 E= 4.086794D-01
MO Center= -9.7D-01, -1.9D-09, -2.0D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.905423 1 Cd dyz 29 -0.656638 1 Cd dyz
110 -0.545779 2 Br fxyz 23 -0.508940 1 Cd dyz
88 -0.499675 2 Br dyz 94 0.176279 2 Br dyz
76 0.102299 2 Br dyz 100 0.097023 2 Br fxyz
53 -0.074266 2 Br s 66 0.071108 2 Br px
Vector 50 Occ=0.000000D+00 E= 4.094772D-01
MO Center= -9.7D-01, -1.7D-09, -1.7D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.962749 1 Cd dyy 36 -0.941659 1 Cd dzz
30 0.329545 1 Cd dzz 28 -0.326159 1 Cd dyy
109 -0.309437 2 Br fxyy 22 -0.255702 1 Cd dyy
24 0.253246 1 Cd dzz 89 0.253839 2 Br dzz
87 -0.247289 2 Br dyy 111 0.237781 2 Br fxzz
Vector 51 Occ=0.000000D+00 E= 4.747387D-01
MO Center= -3.8D-01, -5.1D-09, -2.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.717067 1 Cd dxy 107 0.969635 2 Br fxxy
67 -0.778327 2 Br py 33 0.653975 1 Cd dxz
85 0.557977 2 Br dxy 26 -0.543765 1 Cd dxy
61 -0.463008 2 Br py 20 -0.452457 1 Cd dxy
108 0.368982 2 Br fxxz 68 -0.295332 2 Br pz
Vector 52 Occ=0.000000D+00 E= 4.802531D-01
MO Center= -4.6D-01, -1.2D-09, -7.2D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.792592 1 Cd dxz 108 1.014298 2 Br fxxz
68 -0.804962 2 Br pz 32 -0.681332 1 Cd dxy
27 -0.560502 1 Cd dxz 62 -0.492399 2 Br pz
21 -0.460188 1 Cd dxz 92 0.443192 2 Br dxz
107 -0.385641 2 Br fxxy 86 0.315539 2 Br dxz
Vector 53 Occ=0.000000D+00 E= 5.056770D-01
MO Center= 1.5D+00, 1.3D-09, 5.2D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.434130 2 Br dyz 53 1.425615 2 Br s
6 -1.280919 1 Cd s 94 -1.279267 2 Br dyz
93 -0.997501 2 Br dyy 87 0.935139 2 Br dyy
90 0.815368 2 Br dxx 66 -0.729535 2 Br px
16 -0.687886 1 Cd px 52 -0.601521 2 Br s
Vector 54 Occ=0.000000D+00 E= 5.080056D-01
MO Center= 1.5D+00, 1.3D-09, 4.9D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.504295 2 Br dyz 94 -1.335415 2 Br dyz
87 -0.785684 2 Br dyy 89 0.740902 2 Br dzz
93 0.710089 2 Br dyy 95 -0.647253 2 Br dzz
35 0.380454 1 Cd dyz 76 -0.240090 2 Br dyz
110 -0.225444 2 Br fxyz 34 -0.201764 1 Cd dyy
Vector 55 Occ=0.000000D+00 E= 5.175951D-01
MO Center= 1.6D+00, 2.1D-10, 2.6D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.158559 2 Br dxy 85 2.012788 2 Br dxy
92 -0.814731 2 Br dxz 86 0.761126 2 Br dxz
107 -0.700646 2 Br fxxy 32 -0.560800 1 Cd dxy
17 -0.377102 1 Cd py 73 -0.293936 2 Br dxy
108 -0.263233 2 Br fxxz 61 0.237469 2 Br py
Vector 56 Occ=0.000000D+00 E= 5.269696D-01
MO Center= 9.6D-01, -1.1D-09, -2.5D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.280166 1 Cd s 53 -3.098363 2 Br s
52 2.739688 2 Br s 90 -2.238707 2 Br dxx
66 2.016115 2 Br px 16 1.817948 1 Cd px
69 1.309729 2 Br px 89 -1.206766 2 Br dzz
31 1.190697 1 Cd dxx 5 -0.841320 1 Cd s
Vector 57 Occ=0.000000D+00 E= 5.361325D-01
MO Center= 1.6D+00, -4.7D-10, 2.5D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.092234 2 Br dxz 92 -2.088338 2 Br dxz
85 -0.789929 2 Br dxy 91 0.789444 2 Br dxy
108 -0.584353 2 Br fxxz 33 -0.364653 1 Cd dxz
18 -0.341400 1 Cd pz 74 -0.309356 2 Br dxz
107 0.221706 2 Br fxxy 62 0.199656 2 Br pz
Vector 58 Occ=0.000000D+00 E= 6.426476D-01
MO Center= 3.0D-01, 6.8D-09, 7.2D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.527901 2 Br s 5 -4.609340 1 Cd s
84 -2.444854 2 Br dxx 31 2.093689 1 Cd dxx
51 -1.840262 2 Br s 60 1.836710 2 Br px
95 -1.765837 2 Br dzz 93 -1.695389 2 Br dyy
66 1.680258 2 Br px 53 1.569321 2 Br s
Vector 59 Occ=0.000000D+00 E= 6.884837D-01
MO Center= 1.6D+00, -1.7D-11, -7.7D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.198130 2 Br fyyz 114 1.428328 2 Br fyzz
115 -0.615296 2 Br fzzz 112 -0.455559 2 Br fyyy
103 -0.169706 2 Br fyyz 104 -0.127826 2 Br fyzz
62 -0.102604 2 Br pz 105 0.097668 2 Br fzzz
68 -0.086114 2 Br pz 33 0.067591 1 Cd dxz
Vector 60 Occ=0.000000D+00 E= 6.886672D-01
MO Center= 1.7D+00, -1.7D-11, -3.2D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.030947 2 Br fyzz 113 -1.400338 2 Br fyyz
112 -0.782462 2 Br fyyy 115 0.483646 2 Br fzzz
104 -0.226912 2 Br fyzz 103 0.138629 2 Br fyyz
61 0.086829 2 Br py 67 0.076910 2 Br py
32 -0.064452 1 Cd dxy 91 -0.051314 2 Br dxy
Vector 61 Occ=0.000000D+00 E= 6.970265D-01
MO Center= 1.5D+00, 2.3D-10, 3.0D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.772286 2 Br fxyz 111 0.902586 2 Br fxzz
109 -0.755325 2 Br fxyy 35 0.414563 1 Cd dyz
100 -0.359306 2 Br fxyz 52 -0.191007 2 Br s
5 0.137359 1 Cd s 34 -0.118820 1 Cd dyy
94 -0.117172 2 Br dyz 23 -0.107372 1 Cd dyz
Vector 62 Occ=0.000000D+00 E= 6.974597D-01
MO Center= 1.5D+00, 2.6D-10, -1.3D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.107051 2 Br fxyy 111 -1.659881 2 Br fxzz
110 1.650242 2 Br fxyz 52 -0.600467 2 Br s
5 0.432154 1 Cd s 66 -0.308379 2 Br px
36 -0.294601 1 Cd dzz 101 0.262073 2 Br fxzz
60 -0.241419 2 Br px 90 0.223565 2 Br dxx
Vector 63 Occ=0.000000D+00 E= 7.958868D-01
MO Center= 1.1D+00, 2.1D-08, 8.0D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.255672 2 Br fxxy 61 -1.928061 2 Br py
32 -1.301062 1 Cd dxy 108 1.229377 2 Br fxxz
58 -1.006876 2 Br py 91 -1.003275 2 Br dxy
62 -0.726734 2 Br pz 104 0.575112 2 Br fyzz
102 0.559309 2 Br fyyy 33 -0.491584 1 Cd dxz
Vector 64 Occ=0.000000D+00 E= 8.100178D-01
MO Center= 1.1D+00, -6.8D-09, 1.8D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.316358 2 Br fxxz 62 -1.991717 2 Br pz
33 -1.270980 1 Cd dxz 107 -1.253761 2 Br fxxy
59 -1.037444 2 Br pz 92 -0.988420 2 Br dxz
61 0.754419 2 Br py 105 0.593638 2 Br fzzz
103 0.577246 2 Br fyyz 68 -0.504067 2 Br pz
Vector 65 Occ=0.000000D+00 E= 8.245115D-01
MO Center= 2.0D+00, -2.6D-08, -3.3D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 20.717396 2 Br s 5 -7.349875 1 Cd s
51 -6.452347 2 Br s 53 5.845956 2 Br s
87 -5.053407 2 Br dyy 89 -5.061724 2 Br dzz
84 -4.996620 2 Br dxx 90 -4.512339 2 Br dxx
93 -4.352710 2 Br dyy 95 -4.348945 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 8.632477D-01
MO Center= 1.6D+00, 1.2D-08, 4.6D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.219745 2 Br py 112 -4.965553 2 Br fyyy
114 -4.989865 2 Br fyzz 58 4.831429 2 Br py
67 4.330600 2 Br py 107 -4.305280 2 Br fxxy
62 3.525061 2 Br pz 97 -2.668416 2 Br fxxy
102 -2.638617 2 Br fyyy 104 -2.649790 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 8.800733D-01
MO Center= 1.6D+00, 1.9D-09, -4.9D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.432700 2 Br pz 115 -5.029793 2 Br fzzz
113 -5.001560 2 Br fyyz 59 4.949843 2 Br pz
108 -4.340599 2 Br fxxz 68 4.311989 2 Br pz
61 -3.600883 2 Br py 98 -2.719055 2 Br fxxz
103 -2.687583 2 Br fyyz 105 -2.699775 2 Br fzzz
Vector 68 Occ=0.000000D+00 E= 8.932381D-01
MO Center= 1.2D+00, 1.9D-09, 1.2D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 9.737235 2 Br px 111 -5.773989 2 Br fxzz
109 -5.681043 2 Br fxyy 57 5.123930 2 Br px
106 -4.979833 2 Br fxxx 66 4.913987 2 Br px
5 -2.996806 1 Cd s 99 -2.829098 2 Br fxyy
101 -2.832131 2 Br fxzz 96 -2.773414 2 Br fxxx
Vector 69 Occ=0.000000D+00 E= 9.334566D-01
MO Center= -3.3D-02, 1.7D-08, 1.6D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.842319 2 Br s 6 -3.081077 1 Cd s
4 3.017681 1 Cd s 5 2.185227 1 Cd s
52 2.126567 2 Br s 93 -1.459189 2 Br dyy
95 -1.460198 2 Br dzz 66 -1.265389 2 Br px
28 -1.255316 1 Cd dyy 30 -1.256095 1 Cd dzz
Vector 70 Occ=0.000000D+00 E= 1.056599D+00
MO Center= -1.4D-01, 1.0D-08, 1.0D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.785414 1 Cd s 4 -4.255844 1 Cd s
31 -3.876909 1 Cd dxx 66 -2.695607 2 Br px
90 2.102986 2 Br dxx 34 -1.949865 1 Cd dyy
36 -1.946557 1 Cd dzz 13 -1.880936 1 Cd px
111 1.726622 2 Br fxzz 109 1.656295 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 1.482957D+00
MO Center= 3.5D-01, 1.9D-08, 2.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 61.127564 1 Cd s 52 -45.461276 2 Br s
34 -16.746548 1 Cd dyy 36 -16.747621 1 Cd dzz
31 -16.601398 1 Cd dxx 51 13.437285 2 Br s
84 13.489518 2 Br dxx 87 13.069343 2 Br dyy
89 13.055202 2 Br dzz 28 -8.263931 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.707895D+00
MO Center= -3.9D-01, 3.2D-08, 3.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 64.458658 1 Cd s 52 45.438843 2 Br s
31 -18.156208 1 Cd dxx 34 -17.387243 1 Cd dyy
36 -17.386515 1 Cd dzz 51 -13.846204 2 Br s
87 -13.232258 2 Br dyy 89 -13.195400 2 Br dzz
84 -13.017454 2 Br dxx 25 -8.684550 1 Cd dxx
Vector 73 Occ=0.000000D+00 E= 1.739690D+00
MO Center= -8.4D-01, -3.3D-08, -1.1D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.185117 1 Cd py 14 -1.394142 1 Cd py
8 -1.070427 1 Cd py 97 0.904551 2 Br fxxy
61 -0.859410 2 Br py 12 0.821165 1 Cd pz
79 -0.787709 2 Br dxy 85 0.756935 2 Br dxy
15 -0.523915 1 Cd pz 58 -0.492037 2 Br py
Vector 74 Occ=0.000000D+00 E= 1.743480D+00
MO Center= -1.0D+00, 7.6D-09, -1.5D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.261884 1 Cd pz 15 -1.449720 1 Cd pz
9 -1.105779 1 Cd pz 62 -0.876026 2 Br pz
11 -0.849851 1 Cd py 98 0.777837 2 Br fxxz
80 -0.592182 2 Br dxz 86 0.555235 2 Br dxz
14 0.544700 1 Cd py 18 0.512647 1 Cd pz
Vector 75 Occ=0.000000D+00 E= 1.805423D+00
MO Center= 1.6D+00, -1.2D-10, -3.7D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.976494 1 Cd s 82 1.834452 2 Br dyz
88 -1.821169 2 Br dyz 87 -1.466065 2 Br dyy
52 1.305979 2 Br s 81 1.079080 2 Br dyy
83 -0.856982 2 Br dzz 60 -0.847222 2 Br px
94 0.742673 2 Br dyz 31 -0.619100 1 Cd dxx
Vector 76 Occ=0.000000D+00 E= 1.807473D+00
MO Center= 1.6D+00, 7.7D-12, 5.2D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.980761 2 Br dyz 88 -1.965021 2 Br dyz
87 0.949925 2 Br dyy 81 -0.939421 2 Br dyy
83 0.930796 2 Br dzz 89 -0.905713 2 Br dzz
94 0.801098 2 Br dyz 76 -0.577330 2 Br dyz
95 0.382268 2 Br dzz 93 -0.374308 2 Br dyy
Vector 77 Occ=0.000000D+00 E= 1.821539D+00
MO Center= 1.2D+00, 1.4D-11, 1.7D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.433302 2 Br dxy 79 2.385457 2 Br dxy
91 1.037794 2 Br dxy 86 -0.911690 2 Br dxz
80 0.893846 2 Br dxz 11 0.862209 1 Cd py
73 -0.688825 2 Br dxy 61 -0.673887 2 Br py
14 -0.577863 1 Cd py 107 0.554282 2 Br fxxy
Vector 78 Occ=0.000000D+00 E= 1.846020D+00
MO Center= 1.4D+00, -6.8D-10, -3.4D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.363470 2 Br dxz 80 2.338928 2 Br dxz
92 1.000650 2 Br dxz 85 0.887153 2 Br dxy
79 -0.877765 2 Br dxy 103 0.793587 2 Br fyyz
104 0.693416 2 Br fyzz 74 -0.676217 2 Br dxz
12 0.663007 1 Cd pz 62 -0.616575 2 Br pz
Vector 79 Occ=0.000000D+00 E= 1.851513D+00
MO Center= 1.7D+00, 1.4D-10, 6.6D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.163130 2 Br fyyz 113 -2.107469 2 Br fyyz
104 -1.247642 2 Br fyzz 114 0.967815 2 Br fyzz
105 -0.949625 2 Br fzzz 115 0.691852 2 Br fzzz
102 0.683039 2 Br fyyy 107 0.444127 2 Br fxxy
97 -0.378200 2 Br fxxy 112 -0.346496 2 Br fyyy
Vector 80 Occ=0.000000D+00 E= 1.852255D+00
MO Center= 1.7D+00, 1.1D-09, 9.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.953287 2 Br fyzz 114 -2.039497 2 Br fyzz
103 1.456783 2 Br fyyz 102 -1.041188 2 Br fyyy
113 -0.951761 2 Br fyyz 86 0.749952 2 Br dxz
80 -0.730523 2 Br dxz 112 0.678981 2 Br fyyy
105 -0.393395 2 Br fzzz 92 -0.350998 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 1.858892D+00
MO Center= 1.7D+00, 2.7D-10, -2.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.797207 2 Br fxyz 110 -2.585461 2 Br fxyz
99 2.455914 2 Br fxyy 5 2.242111 1 Cd s
101 -1.602098 2 Br fxzz 109 -1.524924 2 Br fxyy
111 1.238435 2 Br fxzz 60 -0.623975 2 Br px
34 -0.609651 1 Cd dyy 36 -0.575189 1 Cd dzz
Vector 82 Occ=0.000000D+00 E= 1.860439D+00
MO Center= 1.7D+00, -5.6D-10, -4.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.094976 2 Br fxyz 110 -2.787725 2 Br fxyz
99 -1.930926 2 Br fxyy 101 1.895485 2 Br fxzz
109 1.304830 2 Br fxyy 111 -1.300311 2 Br fxzz
82 0.175019 2 Br dyz 88 -0.175889 2 Br dyz
29 -0.113817 1 Cd dyz 5 -0.111083 1 Cd s
Vector 83 Occ=0.000000D+00 E= 1.875873D+00
MO Center= 1.2D+00, -1.2D-08, -8.8D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.140632 1 Cd s 52 12.403114 2 Br s
31 -5.453232 1 Cd dxx 60 -5.467629 2 Br px
34 -5.052280 1 Cd dyy 36 -5.058265 1 Cd dzz
89 -4.495186 2 Br dzz 87 -4.074666 2 Br dyy
51 -3.686972 2 Br s 57 -3.128072 2 Br px
Vector 84 Occ=0.000000D+00 E= 1.910909D+00
MO Center= 1.6D+00, 1.6D-08, 6.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.952276 2 Br fxxy 107 -2.812922 2 Br fxxy
104 -1.395607 2 Br fyzz 61 1.179347 2 Br py
98 1.105250 2 Br fxxz 102 -1.068662 2 Br fyyy
108 -1.051999 2 Br fxxz 58 0.674516 2 Br py
85 -0.669290 2 Br dxy 105 -0.583252 2 Br fzzz
Vector 85 Occ=0.000000D+00 E= 1.939113D+00
MO Center= 1.7D+00, -2.1D-09, 5.9D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 3.012143 2 Br fxxz 108 -2.770712 2 Br fxxz
105 -1.183372 2 Br fzzz 97 -1.127505 2 Br fxxy
62 1.072087 2 Br pz 107 1.037447 2 Br fxxy
103 -0.947798 2 Br fyyz 104 0.744577 2 Br fyzz
86 -0.662822 2 Br dxz 59 0.618207 2 Br pz
Vector 86 Occ=0.000000D+00 E= 2.029991D+00
MO Center= 1.5D+00, 2.5D-10, 1.8D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.726579 2 Br s 101 -2.829079 2 Br fxzz
5 -2.589212 1 Cd s 99 -2.386105 2 Br fxyy
111 2.388342 2 Br fxzz 84 -2.122086 2 Br dxx
109 2.098516 2 Br fxyy 51 -1.961044 2 Br s
87 -1.837539 2 Br dyy 89 -1.834557 2 Br dzz
Vector 87 Occ=0.000000D+00 E= 2.072257D+00
MO Center= 5.1D-02, -7.1D-08, -7.3D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 51.266080 1 Cd s 34 -13.763737 1 Cd dyy
36 -13.764118 1 Cd dzz 31 -12.896997 1 Cd dxx
60 -12.093825 2 Br px 52 9.706588 2 Br s
25 -7.010110 1 Cd dxx 28 -6.991315 1 Cd dyy
30 -6.988578 1 Cd dzz 57 -6.934689 2 Br px
Vector 88 Occ=0.000000D+00 E= 2.170336D+00
MO Center= 1.5D+00, -3.1D-09, -9.1D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.742604 2 Br py 58 13.617537 2 Br py
62 9.003461 2 Br pz 64 -7.992182 2 Br py
112 -7.669826 2 Br fyyy 114 -7.666805 2 Br fyzz
107 -7.551543 2 Br fxxy 97 -6.786047 2 Br fxxy
102 -6.611387 2 Br fyyy 104 -6.606703 2 Br fyzz
Vector 89 Occ=0.000000D+00 E= 2.191550D+00
MO Center= 1.5D+00, 1.5D-09, -2.8D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.726571 2 Br pz 59 13.603973 2 Br pz
61 -8.994074 2 Br py 65 -7.970123 2 Br pz
113 -7.624094 2 Br fyyz 115 -7.622872 2 Br fzzz
108 -7.530518 2 Br fxxz 98 -6.792169 2 Br fxxz
103 -6.629944 2 Br fyyz 105 -6.622764 2 Br fzzz
Vector 90 Occ=0.000000D+00 E= 2.241644D+00
MO Center= 3.5D-01, 7.6D-08, 8.0D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 30.237029 1 Cd s 60 19.244329 2 Br px
52 11.610543 2 Br s 57 11.065048 2 Br px
31 -8.255572 1 Cd dxx 34 -7.756391 1 Cd dyy
36 -7.752190 1 Cd dzz 109 -7.030624 2 Br fxyy
111 -7.049165 2 Br fxzz 63 -6.611660 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.264792D+00
MO Center= -1.2D+00, -2.8D-09, -2.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.903445 1 Cd dyz 23 -1.974073 1 Cd dyz
35 -1.400650 1 Cd dyz 110 -0.541734 2 Br fxyz
100 0.508029 2 Br fxyz 94 0.155124 2 Br dyz
88 -0.138883 2 Br dyz 5 -0.088263 1 Cd s
82 0.086617 2 Br dyz 60 -0.064481 2 Br px
Vector 92 Occ=0.000000D+00 E= 2.265107D+00
MO Center= -1.2D+00, -2.0D-09, -1.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.464358 1 Cd dyy 30 -1.439205 1 Cd dzz
24 0.990276 1 Cd dzz 22 -0.983674 1 Cd dyy
36 0.724988 1 Cd dzz 34 -0.676105 1 Cd dyy
111 0.306633 2 Br fxzz 99 0.262984 2 Br fxyy
101 -0.245622 2 Br fxzz 109 -0.235631 2 Br fxyy
Vector 93 Occ=0.000000D+00 E= 2.345077D+00
MO Center= -1.1D+00, -2.7D-08, -1.0D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 4.658188 2 Br py 26 2.790250 1 Cd dxy
58 2.681399 2 Br py 20 -1.816772 1 Cd dxy
62 1.763545 2 Br pz 112 -1.741351 2 Br fyyy
114 -1.742307 2 Br fyzz 32 -1.615728 1 Cd dxy
64 -1.620986 2 Br py 97 -1.567688 2 Br fxxy
Vector 94 Occ=0.000000D+00 E= 2.346528D+00
MO Center= -1.1D+00, 5.2D-09, -1.3D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.339748 2 Br pz 59 3.070400 2 Br pz
27 2.775412 1 Cd dxz 61 -2.021233 2 Br py
113 -1.954451 2 Br fyyz 115 -1.955665 2 Br fzzz
65 -1.844690 2 Br pz 21 -1.806478 1 Cd dxz
98 -1.776684 2 Br fxxz 33 -1.608780 1 Cd dxz
Vector 95 Occ=0.000000D+00 E= 2.543500D+00
MO Center= -6.3D-01, -8.7D-08, -8.5D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.047499 1 Cd s 60 10.992507 2 Br px
57 6.270783 2 Br px 34 -4.837381 1 Cd dyy
36 -4.836801 1 Cd dzz 109 -3.923836 2 Br fxyy
111 -3.916949 2 Br fxzz 25 -3.832633 1 Cd dxx
63 -3.728182 2 Br px 106 -3.740944 2 Br fxxx
Vector 96 Occ=0.000000D+00 E= 2.554244D+00
MO Center= -1.2D+00, -6.7D-11, -1.7D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.369323 1 Cd fyyz 46 -0.787901 1 Cd fzzz
45 0.134787 1 Cd fyzz 43 -0.043652 1 Cd fyyy
Vector 97 Occ=0.000000D+00 E= 2.554244D+00
MO Center= -1.2D+00, -6.8D-11, -4.4D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.366990 1 Cd fyzz 43 -0.790239 1 Cd fyyy
44 -0.132961 1 Cd fyyz 46 0.045481 1 Cd fzzz
Vector 98 Occ=0.000000D+00 E= 2.554788D+00
MO Center= -1.2D+00, 3.4D-10, 3.3D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.872162 1 Cd fxyz 100 -0.119871 2 Br fxyz
110 0.116847 2 Br fxyz 88 0.028987 2 Br dyz
94 -0.027598 2 Br dyz 29 -0.027281 1 Cd dyz
Vector 99 Occ=0.000000D+00 E= 2.554802D+00
MO Center= -1.2D+00, 3.2D-10, 3.4D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.938061 1 Cd fxyy 42 -1.934099 1 Cd fxzz
99 -0.065312 2 Br fxyy 111 -0.065272 2 Br fxzz
101 0.054607 2 Br fxzz 109 0.051619 2 Br fxyy
Vector 100 Occ=0.000000D+00 E= 2.568005D+00
MO Center= -1.2D+00, 7.8D-08, 2.9D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.275987 1 Cd fxxy 61 1.240544 2 Br py
39 0.853498 1 Cd fxxz 107 -0.813517 2 Br fxxy
58 0.726451 2 Br py 43 -0.565415 1 Cd fyyy
45 -0.567875 1 Cd fyzz 62 0.465106 2 Br pz
64 -0.456407 2 Br py 102 -0.389689 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.568641D+00
MO Center= -1.2D+00, -1.3D-08, 3.4D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.274865 1 Cd fxxz 62 1.361511 2 Br pz
108 -0.857720 2 Br fxxz 38 -0.853077 1 Cd fxxy
59 0.795385 2 Br pz 46 -0.566868 1 Cd fzzz
44 -0.562210 1 Cd fyyz 61 -0.510670 2 Br py
65 -0.495550 2 Br pz 103 -0.427288 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.657389D+00
MO Center= -8.9D-01, 8.5D-09, 8.6D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 6.916020 2 Br px 52 5.934788 2 Br s
57 3.956907 2 Br px 106 -2.904745 2 Br fxxx
63 -2.301679 2 Br px 99 -2.299108 2 Br fxyy
101 -2.309673 2 Br fxzz 51 -1.999127 2 Br s
87 -1.892626 2 Br dyy 89 -1.896402 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.715470D+00
MO Center= -1.3D+00, 2.2D-09, 2.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.377615 1 Cd s 4 17.136508 1 Cd s
3 -6.404892 1 Cd s 25 -6.025743 1 Cd dxx
52 5.963395 2 Br s 28 -5.769680 1 Cd dyy
30 -5.769692 1 Cd dzz 34 -5.534099 1 Cd dyy
36 -5.534109 1 Cd dzz 22 -5.385466 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 4.181059D+00
MO Center= 1.4D+00, 4.4D-09, 3.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.289708 2 Br s 60 -6.780728 2 Br px
49 -6.432317 2 Br s 52 -5.782149 2 Br s
5 5.310132 1 Cd s 50 -4.971683 2 Br s
57 -3.611589 2 Br px 87 2.884398 2 Br dyy
89 2.883362 2 Br dzz 84 2.864556 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.266571D+00
MO Center= 1.7D+00, -4.5D-09, -1.7D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.498765 2 Br py 58 19.527533 2 Br py
62 13.726745 2 Br pz 97 -13.183256 2 Br fxxy
102 -13.155493 2 Br fyyy 104 -13.163366 2 Br fyzz
107 -9.031254 2 Br fxxy 112 -9.067779 2 Br fyyy
114 -9.063258 2 Br fyzz 64 -8.459807 2 Br py
Vector 106 Occ=0.000000D+00 E= 4.299367D+00
MO Center= 1.7D+00, 5.1D-10, -1.3D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.353294 2 Br pz 59 19.445315 2 Br pz
61 -13.674139 2 Br py 98 -13.136714 2 Br fxxz
103 -13.112978 2 Br fyyz 105 -13.120942 2 Br fzzz
108 -8.988901 2 Br fxxz 113 -9.022723 2 Br fyyz
115 -9.018043 2 Br fzzz 65 -8.412395 2 Br pz
Vector 107 Occ=0.000000D+00 E= 4.367689D+00
MO Center= 1.8D+00, 2.8D-10, 1.8D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.086999 2 Br px 57 22.046483 2 Br px
96 -14.623515 2 Br fxxx 99 -14.680292 2 Br fxyy
101 -14.692641 2 Br fxzz 106 -10.578546 2 Br fxxx
109 -10.468191 2 Br fxyy 111 -10.460690 2 Br fxzz
63 -9.737402 2 Br px 5 7.241545 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.365264D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.193380 1 Cd fxxy 43 -2.188348 1 Cd fyyy
45 -2.188366 1 Cd fyzz 11 2.034028 1 Cd py
8 1.742722 1 Cd py 61 0.849526 2 Br py
39 -0.823259 1 Cd fxxz 44 -0.821346 1 Cd fyyz
46 -0.821381 1 Cd fzzz 14 -0.795254 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.365587D+00
MO Center= -1.2D+00, 2.4D-09, -6.3D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.193374 1 Cd fxxz 44 -2.188335 1 Cd fyyz
46 -2.188355 1 Cd fzzz 12 2.034028 1 Cd pz
9 1.742713 1 Cd pz 62 0.854643 2 Br pz
38 0.823258 1 Cd fxxy 43 0.821363 1 Cd fyyy
45 0.821398 1 Cd fyzz 15 -0.795245 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.533266D+00
MO Center= -1.2D+00, 3.7D-10, 3.8D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.483840 1 Cd s 10 -2.519088 1 Cd px
34 -2.490832 1 Cd dyy 36 -2.490819 1 Cd dzz
52 2.451040 2 Br s 37 2.400860 1 Cd fxxx
40 2.374773 1 Cd fxyy 42 2.374815 1 Cd fxzz
31 -2.001732 1 Cd dxx 7 -1.790462 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.181850D+00
MO Center= 1.6D+00, -2.4D-10, -2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.026721 2 Br s 52 41.841799 2 Br s
49 35.714359 2 Br s 51 -20.756816 2 Br s
84 -18.489637 2 Br dxx 87 -18.474895 2 Br dyy
89 -18.472062 2 Br dzz 78 -13.229913 2 Br dxx
81 -13.240599 2 Br dyy 83 -13.243239 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.070395D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.659236 1 Cd s 19 -15.340664 1 Cd dxx
22 -15.373787 1 Cd dyy 24 -15.373795 1 Cd dzz
5 15.069787 1 Cd s 2 -13.787982 1 Cd s
25 -5.529300 1 Cd dxx 28 -5.425415 1 Cd dyy
30 -5.425401 1 Cd dzz 3 4.190623 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.989379D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.462361 1 Cd s 2 -13.881345 1 Cd s
5 10.596387 1 Cd s 19 -10.572120 1 Cd dxx
22 -10.585941 1 Cd dyy 24 -10.585941 1 Cd dzz
3 6.534783 1 Cd s 1 4.384676 1 Cd s
25 -3.429129 1 Cd dxx 28 -3.380679 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.757127D+01
MO Center= 1.7D+00, 8.5D-14, 8.4D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.547298 2 Br s 72 -15.972632 2 Br dxx
75 -15.972412 2 Br dyy 77 -15.972414 2 Br dzz
48 15.302559 2 Br s 51 13.111188 2 Br s
50 5.216986 2 Br s 78 -4.088817 2 Br dxx
81 -4.090079 2 Br dyy 83 -4.090083 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.192827D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.123672 1 Cd s 2 -6.035380 1 Cd s
19 -3.889229 1 Cd dxx 22 -3.893810 1 Cd dyy
24 -3.893810 1 Cd dzz 5 3.529446 1 Cd s
1 3.375873 1 Cd s 3 2.745324 1 Cd s
25 -1.183794 1 Cd dxx 28 -1.167570 1 Cd dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811295D+02
MO Center= 1.7D+00, -4.1D-16, -1.9D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.000675 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.191438D+01
MO Center= 1.7D+00, -4.7D-13, -2.1D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968759 2 Br s 49 -0.061510 2 Br s
52 -0.040571 2 Br s 50 -0.032496 2 Br s
72 0.030905 2 Br dxx 75 0.030963 2 Br dyy
77 0.030896 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.582957D+01
MO Center= 1.7D+00, 7.0D-14, 2.5D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936985 2 Br py 56 0.349793 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.582607D+01
MO Center= 1.7D+00, 3.7D-13, 1.3D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.000206 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.582497D+01
MO Center= 1.7D+00, -2.7D-14, 3.2D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.936983 2 Br pz 55 -0.349792 2 Br py
Vector 6 Occ=1.000000D+00 E=-8.497729D+00
MO Center= 1.7D+00, -6.8D-12, -2.9D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938710 2 Br s 51 0.061919 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.375500D+00
MO Center= 1.7D+00, -1.5D-12, -6.7D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.941443 2 Br py 59 0.351467 2 Br pz
61 0.057819 2 Br py 64 0.036013 2 Br py
Vector 8 Occ=1.000000D+00 E=-6.363356D+00
MO Center= 1.7D+00, 3.4D-12, 2.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.007249 2 Br px 60 0.065461 2 Br px
63 0.036549 2 Br px
Vector 9 Occ=1.000000D+00 E=-6.359499D+00
MO Center= 1.7D+00, -1.9D-12, -1.6D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.940322 2 Br pz 58 -0.351049 2 Br py
62 0.055131 2 Br pz 65 0.035807 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.032682D+00
MO Center= -1.2D+00, 8.2D-09, 8.3D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.932197 1 Cd s 2 -0.735987 1 Cd s
4 0.422257 1 Cd s 1 0.205404 1 Cd s
Vector 11 Occ=1.000000D+00 E=-2.581822D+00
MO Center= -1.2D+00, -1.3D-08, -4.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.824580 1 Cd py 9 0.307715 1 Cd pz
11 0.147570 1 Cd py 12 0.055070 1 Cd pz
Vector 12 Occ=1.000000D+00 E=-2.581599D+00
MO Center= -1.2D+00, 2.5D-09, -6.2D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.824599 1 Cd pz 8 -0.307722 1 Cd py
12 0.147561 1 Cd pz 11 -0.055066 1 Cd py
Vector 13 Occ=1.000000D+00 E=-2.581509D+00
MO Center= -1.2D+00, 3.7D-10, 7.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.880183 1 Cd px 10 0.156896 1 Cd px
Vector 14 Occ=1.000000D+00 E=-2.575783D+00
MO Center= 1.7D+00, 2.1D-12, 1.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.875753 2 Br dyz 75 0.796220 2 Br dyy
72 -0.583470 2 Br dxx 77 -0.212478 2 Br dzz
82 0.074593 2 Br dyz 81 0.065619 2 Br dyy
78 -0.052242 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.573986D+00
MO Center= 1.7D+00, 2.5D-12, 1.4D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.569252 2 Br dxy 74 0.585935 2 Br dxz
79 0.134312 2 Br dxy 80 0.050152 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.571284D+00
MO Center= 1.7D+00, 7.5D-13, 3.1D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.265042 2 Br dyz 75 -0.549100 2 Br dyy
77 0.548944 2 Br dzz 82 0.108175 2 Br dyz
81 -0.046951 2 Br dyy 83 0.046943 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.562903D+00
MO Center= 1.7D+00, 1.5D-12, 1.2D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.569077 2 Br dxz 73 -0.585872 2 Br dxy
80 0.134403 2 Br dxz 79 -0.050182 2 Br dxy
Vector 18 Occ=1.000000D+00 E=-2.562716D+00
MO Center= 1.7D+00, 1.3D-12, 8.1D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.770969 2 Br dxx 77 -0.767261 2 Br dzz
76 0.662515 2 Br dyz 83 -0.066420 2 Br dzz
78 0.065428 2 Br dxx 82 0.056612 2 Br dyz
Vector 19 Occ=1.000000D+00 E=-7.349123D-01
MO Center= 1.6D+00, 6.8D-12, 2.2D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.644036 2 Br s 52 0.401699 2 Br s
51 0.285049 2 Br s 5 0.070883 1 Cd s
87 -0.048529 2 Br dyy 53 0.044338 2 Br s
49 -0.039189 2 Br s 89 -0.039077 2 Br dzz
93 -0.030747 2 Br dyy 95 -0.030516 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-4.971227D-01
MO Center= -1.2D+00, 3.4D-10, 2.4D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.640461 1 Cd dxx 25 0.362007 1 Cd dxx
22 -0.335872 1 Cd dyy 24 -0.308761 1 Cd dzz
28 -0.194571 1 Cd dyy 30 -0.179108 1 Cd dzz
31 0.145865 1 Cd dxx 34 -0.084582 1 Cd dyy
36 -0.078325 1 Cd dzz 52 -0.063136 2 Br s
Vector 21 Occ=1.000000D+00 E=-4.952553D-01
MO Center= -1.2D+00, -4.3D-09, -3.0D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.055086 1 Cd dxy 26 0.601373 1 Cd dxy
21 0.392659 1 Cd dxz 32 0.247017 1 Cd dxy
27 0.223807 1 Cd dxz 33 0.091927 1 Cd dxz
Vector 22 Occ=1.000000D+00 E=-4.950434D-01
MO Center= -1.2D+00, -1.7D-09, -2.6D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.055051 1 Cd dxz 27 0.601310 1 Cd dxz
20 -0.392648 1 Cd dxy 33 0.246667 1 Cd dxz
26 -0.223782 1 Cd dxy 32 -0.091803 1 Cd dxy
Vector 23 Occ=1.000000D+00 E=-4.945313D-01
MO Center= -1.2D+00, 1.9D-09, 1.5D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.128122 1 Cd dyz 29 0.643445 1 Cd dyz
35 0.262205 1 Cd dyz
Vector 24 Occ=1.000000D+00 E=-4.944632D-01
MO Center= -1.2D+00, 1.4D-09, 1.5D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.571915 1 Cd dzz 22 0.556203 1 Cd dyy
30 -0.326291 1 Cd dzz 28 0.317259 1 Cd dyy
36 -0.132862 1 Cd dzz 34 0.128957 1 Cd dyy
Vector 25 Occ=1.000000D+00 E=-3.338100D-01
MO Center= 1.2D+00, -3.7D-09, -3.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.391630 1 Cd s 60 -0.348544 2 Br px
63 -0.330916 2 Br px 3 -0.175232 1 Cd s
66 -0.168819 2 Br px 4 -0.147852 1 Cd s
2 0.110309 1 Cd s 57 0.109304 2 Br px
19 -0.097783 1 Cd dxx 106 -0.089547 2 Br fxxx
Vector 26 Occ=1.000000D+00 E=-3.072605D-01
MO Center= 1.6D+00, -1.1D-11, -2.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.397268 2 Br pz 65 0.342265 2 Br pz
68 0.224724 2 Br pz 61 -0.148540 2 Br py
64 -0.127852 2 Br py 59 -0.099661 2 Br pz
67 -0.083788 2 Br py 108 0.079163 2 Br fxxz
21 -0.065973 1 Cd dxz 115 0.058494 2 Br fzzz
Vector 27 Occ=0.000000D+00 E=-2.945901D-01
MO Center= 1.6D+00, -9.0D-12, -1.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.416857 2 Br py 64 0.346261 2 Br py
67 0.221878 2 Br py 62 0.155520 2 Br pz
65 0.129293 2 Br pz 58 -0.092964 2 Br py
107 0.083671 2 Br fxxy 68 0.083016 2 Br pz
20 -0.064038 1 Cd dxy 114 0.058746 2 Br fyzz
Vector 28 Occ=0.000000D+00 E=-2.067890D-01
MO Center= -9.7D-01, 1.2D-08, 1.2D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.942386 1 Cd s 3 -0.439386 1 Cd s
4 -0.361128 1 Cd s 6 0.320144 1 Cd s
2 0.276303 1 Cd s 60 0.171985 2 Br px
63 0.170658 2 Br px 66 0.113121 2 Br px
52 -0.077279 2 Br s 1 -0.071250 1 Cd s
Vector 29 Occ=0.000000D+00 E=-3.348036D-02
MO Center= -1.1D+00, 3.6D-09, -1.0D-08, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.541877 1 Cd pz 15 0.444182 1 Cd pz
9 -0.235526 1 Cd pz 17 -0.192550 1 Cd py
62 -0.166881 2 Br pz 14 -0.157858 1 Cd py
92 -0.127602 2 Br dxz 68 -0.126591 2 Br pz
71 0.105780 2 Br pz 8 0.083706 1 Cd py
Vector 30 Occ=0.000000D+00 E=-3.244802D-02
MO Center= -1.1D+00, -2.1D-08, -7.4D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.548484 1 Cd py 14 0.452216 1 Cd py
8 -0.237625 1 Cd py 18 0.194997 1 Cd pz
61 -0.173168 2 Br py 15 0.160749 1 Cd pz
67 -0.130040 2 Br py 91 -0.111135 2 Br dxy
70 0.086893 2 Br py 9 -0.084467 1 Cd pz
Vector 31 Occ=0.000000D+00 E=-1.284863D-02
MO Center= 2.9D-02, 4.2D-09, 5.1D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.090367 2 Br s 16 0.605823 1 Cd px
13 0.433185 1 Cd px 51 -0.350365 2 Br s
93 -0.293114 2 Br dyy 69 0.279162 2 Br px
90 -0.275109 2 Br dxx 50 -0.267569 2 Br s
95 -0.254839 2 Br dzz 89 -0.213223 2 Br dzz
Vector 32 Occ=0.000000D+00 E= 3.004169D-02
MO Center= 1.2D+00, -3.3D-09, -3.2D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.650826 2 Br s 5 -1.523852 1 Cd s
52 0.850331 2 Br s 90 -0.696259 2 Br dxx
16 -0.620083 1 Cd px 93 -0.591512 2 Br dyy
51 -0.538257 2 Br s 95 -0.521426 2 Br dzz
84 -0.502348 2 Br dxx 60 -0.474401 2 Br px
Vector 33 Occ=0.000000D+00 E= 4.844609D-02
MO Center= 2.1D+00, -1.3D-09, 3.9D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.355837 2 Br pz 62 -0.761235 2 Br pz
68 -0.738943 2 Br pz 70 -0.489089 2 Br py
18 -0.357180 1 Cd pz 59 -0.340181 2 Br pz
115 0.340442 2 Br fzzz 113 0.337055 2 Br fyyz
108 0.313280 2 Br fxxz 61 0.274270 2 Br py
Vector 34 Occ=0.000000D+00 E= 5.380761D-02
MO Center= 2.2D+00, -4.3D-09, 1.8D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.726262 2 Br s 69 -1.951817 2 Br px
6 -1.293283 1 Cd s 5 -1.066659 1 Cd s
66 0.592286 2 Br px 90 -0.571707 2 Br dxx
16 -0.539971 1 Cd px 60 0.534912 2 Br px
93 -0.486525 2 Br dyy 95 -0.420022 2 Br dzz
Vector 35 Occ=0.000000D+00 E= 5.726475D-02
MO Center= 2.1D+00, 1.4D-08, 5.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.380790 2 Br py 61 -0.857676 2 Br py
67 -0.819370 2 Br py 71 0.497896 2 Br pz
114 0.397638 2 Br fyzz 58 -0.395152 2 Br py
112 0.391598 2 Br fyyy 107 0.371615 2 Br fxxy
17 -0.345204 1 Cd py 62 -0.309587 2 Br pz
Vector 36 Occ=0.000000D+00 E= 1.369899D-01
MO Center= 1.6D+00, -1.9D-09, -5.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.259822 2 Br dyz 93 -0.482432 2 Br dyy
95 0.455092 2 Br dzz 82 0.187871 2 Br dyz
76 -0.155384 2 Br dyz 35 0.088856 1 Cd dyz
5 -0.083381 1 Cd s 88 0.082251 2 Br dyz
81 -0.071849 2 Br dyy 83 0.068303 2 Br dzz
Vector 37 Occ=0.000000D+00 E= 1.402351D-01
MO Center= 1.4D+00, 2.5D-10, 3.2D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.909334 1 Cd s 94 -0.889964 2 Br dyz
95 0.893247 2 Br dzz 6 -0.737678 1 Cd s
52 -0.558668 2 Br s 34 -0.384521 1 Cd dyy
31 -0.342535 1 Cd dxx 93 -0.311118 2 Br dyy
53 -0.303657 2 Br s 36 -0.297815 1 Cd dzz
Vector 38 Occ=0.000000D+00 E= 1.480180D-01
MO Center= 8.2D-01, -8.0D-09, 2.9D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.496742 2 Br dxz 18 0.644224 1 Cd pz
91 -0.538160 2 Br dxy 71 -0.343389 2 Br pz
17 -0.231755 1 Cd py 80 0.212575 2 Br dxz
21 0.185183 1 Cd dxz 74 -0.183433 2 Br dxz
86 0.142916 2 Br dxz 33 -0.142085 1 Cd dxz
Vector 39 Occ=0.000000D+00 E= 1.549504D-01
MO Center= 7.7D-01, 4.2D-07, 1.5D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.488201 2 Br dxy 17 0.676358 1 Cd py
92 0.535521 2 Br dxz 70 -0.347983 2 Br py
18 0.243247 1 Cd pz 79 0.212951 2 Br dxy
20 0.189391 1 Cd dxy 73 -0.181859 2 Br dxy
32 -0.160686 1 Cd dxy 85 0.136803 2 Br dxy
Vector 40 Occ=0.000000D+00 E= 1.560374D-01
MO Center= -9.1D-01, -4.1D-07, -1.8D-07, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.010008 1 Cd s 6 -2.822771 1 Cd s
53 1.316615 2 Br s 36 -1.077405 1 Cd dzz
31 -1.051795 1 Cd dxx 34 -1.047794 1 Cd dyy
52 -0.797752 2 Br s 28 -0.715993 1 Cd dyy
25 -0.711289 1 Cd dxx 30 -0.701128 1 Cd dzz
Vector 41 Occ=0.000000D+00 E= 1.758518D-01
MO Center= 1.2D-01, 3.9D-09, 3.3D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.868859 1 Cd s 52 2.709365 2 Br s
16 2.662558 1 Cd px 53 -2.121761 2 Br s
69 1.826030 2 Br px 90 -1.543637 2 Br dxx
5 -0.906288 1 Cd s 66 0.772633 2 Br px
84 -0.697495 2 Br dxx 87 -0.698701 2 Br dyy
Vector 42 Occ=0.000000D+00 E= 2.176619D-01
MO Center= -8.7D-01, -2.8D-09, 7.8D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.317869 1 Cd pz 18 -1.184596 1 Cd pz
68 1.187491 2 Br pz 62 1.036648 2 Br pz
113 -0.701164 2 Br fyyz 115 -0.699054 2 Br fzzz
59 0.638133 2 Br pz 108 -0.564243 2 Br fxxz
65 -0.487266 2 Br pz 14 -0.468907 1 Cd py
Vector 43 Occ=0.000000D+00 E= 2.198212D-01
MO Center= -8.7D-01, 1.5D-08, 5.3D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.335372 1 Cd py 17 -1.192162 1 Cd py
67 1.050582 2 Br py 61 0.930482 2 Br py
112 -0.627395 2 Br fyyy 114 -0.624434 2 Br fyzz
58 0.573784 2 Br py 107 -0.491532 2 Br fxxy
15 0.475248 1 Cd pz 64 -0.438032 2 Br py
Vector 44 Occ=0.000000D+00 E= 2.380206D-01
MO Center= 1.2D+00, -1.5D-08, -1.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.664269 2 Br s 6 -3.376970 1 Cd s
52 3.137116 2 Br s 93 -2.756468 2 Br dyy
95 -2.676293 2 Br dzz 69 -1.991570 2 Br px
90 -1.647930 2 Br dxx 89 -1.469902 2 Br dzz
51 -1.462322 2 Br s 87 -1.456312 2 Br dyy
Vector 45 Occ=0.000000D+00 E= 2.557002D-01
MO Center= 1.8D+00, 1.3D-09, 6.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.787139 2 Br s 66 -3.136787 2 Br px
52 2.713743 2 Br s 60 -2.359252 2 Br px
106 1.640512 2 Br fxxx 109 1.634771 2 Br fxyy
111 1.627285 2 Br fxzz 90 -1.544754 2 Br dxx
57 -1.463410 2 Br px 16 -1.408901 1 Cd px
Vector 46 Occ=0.000000D+00 E= 2.806746D-01
MO Center= 1.5D+00, 1.5D-09, -4.4D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.516432 2 Br pz 62 2.738517 2 Br pz
108 -1.922595 2 Br fxxz 113 -1.885507 2 Br fyyz
115 -1.873812 2 Br fzzz 59 1.688529 2 Br pz
71 -1.375608 2 Br pz 65 -1.328780 2 Br pz
67 -1.256738 2 Br py 98 -1.065029 2 Br fxxz
Vector 47 Occ=0.000000D+00 E= 2.902415D-01
MO Center= 1.5D+00, -4.8D-09, -1.7D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.537472 2 Br py 61 2.771959 2 Br py
107 -1.918954 2 Br fxxy 112 -1.904413 2 Br fyyy
114 -1.883988 2 Br fyzz 58 1.711192 2 Br py
70 -1.357353 2 Br py 64 -1.348110 2 Br py
68 1.264169 2 Br pz 97 -1.082226 2 Br fxxy
Vector 48 Occ=0.000000D+00 E= 3.729499D-01
MO Center= 4.0D-01, -2.2D-08, -2.2D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.840938 2 Br px 60 2.233060 2 Br px
106 -1.858531 2 Br fxxx 5 -1.722827 1 Cd s
90 -1.718799 2 Br dxx 109 -1.698257 2 Br fxyy
13 1.650574 1 Cd px 111 -1.651130 2 Br fxzz
57 1.327212 2 Br px 63 -1.081813 2 Br px
Vector 49 Occ=0.000000D+00 E= 4.352000D-01
MO Center= -9.9D-01, -2.3D-10, -3.6D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.878222 1 Cd dyz 29 -0.638763 1 Cd dyz
110 -0.576645 2 Br fxyz 23 -0.490859 1 Cd dyz
88 -0.422464 2 Br dyz 34 -0.209704 1 Cd dyy
36 0.204109 1 Cd dzz 100 0.106815 2 Br fxyz
94 0.091811 2 Br dyz 76 0.089312 2 Br dyz
Vector 50 Occ=0.000000D+00 E= 4.361287D-01
MO Center= -9.9D-01, -1.2D-10, 6.6D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.944520 1 Cd dzz 34 0.934439 1 Cd dyy
35 0.418365 1 Cd dyz 28 -0.319029 1 Cd dyy
30 0.319320 1 Cd dzz 111 0.319088 2 Br fxzz
109 -0.258374 2 Br fxyy 24 0.246685 1 Cd dzz
22 -0.244554 1 Cd dyy 87 -0.223758 2 Br dyy
Vector 51 Occ=0.000000D+00 E= 5.012839D-01
MO Center= -4.5D-01, -7.0D-11, 1.4D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.783015 1 Cd dxz 108 1.103331 2 Br fxxz
68 -0.781618 2 Br pz 32 -0.641589 1 Cd dxy
27 -0.552035 1 Cd dxz 62 -0.517242 2 Br pz
92 0.471232 2 Br dxz 21 -0.453786 1 Cd dxz
107 -0.397221 2 Br fxxy 18 0.296639 1 Cd pz
Vector 52 Occ=0.000000D+00 E= 5.045371D-01
MO Center= -4.5D-01, 1.3D-09, 3.8D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.793126 1 Cd dxy 107 1.105967 2 Br fxxy
67 -0.833460 2 Br py 33 0.645574 1 Cd dxz
61 -0.561075 2 Br py 26 -0.552867 1 Cd dxy
91 0.491425 2 Br dxy 20 -0.453603 1 Cd dxy
108 0.397992 2 Br fxxz 58 -0.322185 2 Br py
Vector 53 Occ=0.000000D+00 E= 5.400502D-01
MO Center= 1.1D+00, -2.1D-09, -1.7D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -3.054933 2 Br s 6 3.019351 1 Cd s
52 2.081694 2 Br s 90 -1.941150 2 Br dxx
66 1.740939 2 Br px 16 1.688506 1 Cd px
69 1.242758 2 Br px 89 -1.145768 2 Br dzz
95 0.994149 2 Br dzz 31 0.952816 1 Cd dxx
Vector 54 Occ=0.000000D+00 E= 5.416861D-01
MO Center= 1.5D+00, -1.4D-09, -3.6D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.662216 2 Br dyz 94 -1.413198 2 Br dyz
89 0.733264 2 Br dzz 87 -0.681412 2 Br dyy
95 -0.620363 2 Br dzz 93 0.583286 2 Br dyy
35 0.369580 1 Cd dyz 76 -0.262651 2 Br dyz
110 -0.244101 2 Br fxyz 36 0.165381 1 Cd dzz
Vector 55 Occ=0.000000D+00 E= 5.448324D-01
MO Center= 1.6D+00, 1.4D-09, 2.6D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.116144 2 Br dxz 92 -2.075014 2 Br dxz
85 -0.766892 2 Br dxy 91 0.752449 2 Br dxy
108 -0.578727 2 Br fxxz 18 -0.351724 1 Cd pz
74 -0.312346 2 Br dxz 33 -0.307674 1 Cd dxz
107 0.210208 2 Br fxxy 62 0.195950 2 Br pz
Vector 56 Occ=0.000000D+00 E= 5.495783D-01
MO Center= 1.3D+00, -9.6D-10, 3.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.877304 2 Br s 6 1.761281 1 Cd s
53 -1.483026 2 Br s 87 -1.299066 2 Br dyy
90 -1.298597 2 Br dxx 88 -1.193299 2 Br dyz
66 1.112231 2 Br px 94 1.011995 2 Br dyz
16 1.003848 1 Cd px 93 0.791297 2 Br dyy
Vector 57 Occ=0.000000D+00 E= 5.533629D-01
MO Center= 1.6D+00, 8.4D-10, 2.9D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.111482 2 Br dxy 91 -2.071352 2 Br dxy
86 0.765454 2 Br dxz 92 -0.750529 2 Br dxz
107 -0.597068 2 Br fxxy 17 -0.345870 1 Cd py
73 -0.312846 2 Br dxy 32 -0.307428 1 Cd dxy
61 0.222123 2 Br py 108 -0.216079 2 Br fxxz
Vector 58 Occ=0.000000D+00 E= 6.681032D-01
MO Center= 3.0D-01, 7.3D-09, 6.9D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.534325 2 Br s 5 -4.518768 1 Cd s
84 -2.432425 2 Br dxx 31 2.048184 1 Cd dxx
60 1.977124 2 Br px 51 -1.822797 2 Br s
93 -1.740634 2 Br dyy 66 1.710926 2 Br px
95 -1.674797 2 Br dzz 53 1.495720 2 Br s
Vector 59 Occ=0.000000D+00 E= 7.197122D-01
MO Center= 1.5D+00, -3.1D-09, -1.2D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.263285 2 Br fxyz 109 -1.288897 2 Br fxyy
111 1.279382 2 Br fxzz 35 0.368003 1 Cd dyz
100 -0.349868 2 Br fxyz 36 0.146982 1 Cd dzz
34 -0.143530 1 Cd dyy 101 -0.139104 2 Br fxzz
99 0.135619 2 Br fxyy 94 -0.100585 2 Br dyz
Vector 60 Occ=0.000000D+00 E= 7.203525D-01
MO Center= 1.7D+00, 3.0D-09, 1.2D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.171515 2 Br fyzz 113 1.319177 2 Br fyyz
112 -0.678206 2 Br fyyy 115 -0.587907 2 Br fzzz
104 -0.222178 2 Br fyzz 103 -0.211805 2 Br fyyz
62 0.177216 2 Br pz 68 0.111030 2 Br pz
102 0.096062 2 Br fyyy 59 0.092436 2 Br pz
Vector 61 Occ=0.000000D+00 E= 7.211501D-01
MO Center= 1.6D+00, -3.4D-09, -1.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.090228 2 Br fyyz 114 -1.582952 2 Br fyzz
115 -0.757559 2 Br fzzz 112 0.322723 2 Br fyyy
103 -0.259572 2 Br fyyz 61 0.237434 2 Br py
67 0.154826 2 Br py 102 -0.124226 2 Br fyyy
58 0.123007 2 Br py 104 0.088493 2 Br fyzz
Vector 62 Occ=0.000000D+00 E= 7.222290D-01
MO Center= 1.5D+00, 3.3D-09, 1.2D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.569707 2 Br fxyz 111 -1.823596 2 Br fxzz
109 1.439924 2 Br fxyy 52 0.310355 2 Br s
35 0.287791 1 Cd dyz 100 -0.278857 2 Br fxyz
66 0.250550 2 Br px 99 -0.251219 2 Br fxyy
60 0.245757 2 Br px 5 -0.234283 1 Cd s
Vector 63 Occ=0.000000D+00 E= 8.214177D-01
MO Center= 1.1D+00, -4.5D-09, 1.3D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.382502 2 Br fxxz 62 -2.150413 2 Br pz
33 -1.322990 1 Cd dxz 107 -1.225482 2 Br fxxy
59 -1.119491 2 Br pz 92 -1.004948 2 Br dxz
61 0.779358 2 Br py 103 0.639119 2 Br fyyz
105 0.634630 2 Br fzzz 68 -0.562865 2 Br pz
Vector 64 Occ=0.000000D+00 E= 8.284491D-01
MO Center= 1.1D+00, 4.5D-08, 1.6D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.512607 2 Br fxxy 61 -2.421149 2 Br py
32 -1.296171 1 Cd dxy 108 1.272660 2 Br fxxz
58 -1.259653 2 Br py 91 -0.998468 2 Br dxy
62 -0.877166 2 Br pz 102 0.719348 2 Br fyyy
104 0.709386 2 Br fyzz 67 -0.694960 2 Br py
Vector 65 Occ=0.000000D+00 E= 8.433457D-01
MO Center= 2.1D+00, -4.4D-08, -3.4D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 20.846332 2 Br s 5 -7.357834 1 Cd s
51 -6.482592 2 Br s 53 5.777417 2 Br s
89 -5.116049 2 Br dzz 84 -5.075988 2 Br dxx
87 -5.087546 2 Br dyy 90 -4.481430 2 Br dxx
93 -4.347867 2 Br dyy 95 -4.324607 2 Br dzz
Vector 66 Occ=0.000000D+00 E= 8.878479D-01
MO Center= 1.6D+00, 6.0D-10, -1.7D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 9.528292 2 Br pz 113 -5.095372 2 Br fyyz
115 -5.059720 2 Br fzzz 59 5.001382 2 Br pz
68 4.332758 2 Br pz 108 -4.330014 2 Br fxxz
61 -3.418730 2 Br py 98 -2.748469 2 Br fxxz
103 -2.721626 2 Br fyyz 105 -2.724399 2 Br fzzz
Vector 67 Occ=0.000000D+00 E= 8.994171D-01
MO Center= 1.6D+00, -3.6D-08, -1.3D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.487193 2 Br py 112 -5.071198 2 Br fyyy
114 -5.017894 2 Br fyzz 58 4.980646 2 Br py
67 4.310002 2 Br py 107 -4.236501 2 Br fxxy
62 3.405470 2 Br pz 97 -2.745376 2 Br fxxy
102 -2.717596 2 Br fyyy 104 -2.720660 2 Br fyzz
Vector 68 Occ=0.000000D+00 E= 9.107368D-01
MO Center= 1.1D+00, 4.6D-08, 2.5D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 9.604448 2 Br px 109 -5.648902 2 Br fxyy
111 -5.574151 2 Br fxzz 57 5.056362 2 Br px
106 -4.901672 2 Br fxxx 66 4.756375 2 Br px
52 3.784993 2 Br s 5 -3.444134 1 Cd s
99 -2.788789 2 Br fxyy 101 -2.796511 2 Br fxzz
Vector 69 Occ=0.000000D+00 E= 9.546112D-01
MO Center= -3.5D-03, 1.4D-08, 1.6D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.837834 2 Br s 6 -3.107062 1 Cd s
4 2.974289 1 Cd s 5 2.326093 1 Cd s
52 2.067360 2 Br s 66 -1.562030 2 Br px
93 -1.452360 2 Br dyy 95 -1.441248 2 Br dzz
109 1.410048 2 Br fxyy 111 1.362122 2 Br fxzz
Vector 70 Occ=0.000000D+00 E= 1.080798D+00
MO Center= -1.7D-01, 9.3D-09, 9.4D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.787843 1 Cd s 4 -4.244800 1 Cd s
31 -3.886296 1 Cd dxx 66 -2.700485 2 Br px
90 2.071561 2 Br dxx 34 -1.942993 1 Cd dyy
36 -1.945229 1 Cd dzz 13 -1.873374 1 Cd px
109 1.722128 2 Br fxyy 111 1.694951 2 Br fxzz
Vector 71 Occ=0.000000D+00 E= 1.499201D+00
MO Center= 4.3D-01, 1.8D-08, 1.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 59.175221 1 Cd s 52 -46.512203 2 Br s
34 -16.219410 1 Cd dyy 36 -16.219463 1 Cd dzz
31 -16.060182 1 Cd dxx 51 13.759619 2 Br s
84 13.803797 2 Br dxx 87 13.374124 2 Br dyy
89 13.373124 2 Br dzz 28 -8.003039 1 Cd dyy
Vector 72 Occ=0.000000D+00 E= 1.726257D+00
MO Center= -4.6D-01, 3.8D-08, 3.7D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 65.734657 1 Cd s 52 44.223051 2 Br s
31 -18.504416 1 Cd dxx 34 -17.731630 1 Cd dyy
36 -17.731678 1 Cd dzz 51 -13.485377 2 Br s
87 -12.855806 2 Br dyy 89 -12.863948 2 Br dzz
84 -12.674145 2 Br dxx 25 -8.853618 1 Cd dxx
Vector 73 Occ=0.000000D+00 E= 1.761267D+00
MO Center= -9.5D-01, 7.2D-09, -1.6D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.254906 1 Cd pz 15 -1.446383 1 Cd pz
9 -1.106043 1 Cd pz 62 -0.884496 2 Br pz
11 -0.806030 1 Cd py 98 0.806663 2 Br fxxz
80 -0.655241 2 Br dxz 86 0.616153 2 Br dxz
14 0.517003 1 Cd py 18 0.508404 1 Cd pz
Vector 74 Occ=0.000000D+00 E= 1.761880D+00
MO Center= -9.8D-01, -3.6D-08, -1.2D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.265800 1 Cd py 14 -1.455399 1 Cd py
8 -1.110920 1 Cd py 61 -0.835748 2 Br py
12 0.810051 1 Cd pz 97 0.764954 2 Br fxxy
79 -0.629833 2 Br dxy 85 0.592971 2 Br dxy
15 -0.520338 1 Cd pz 17 0.512276 1 Cd py
Vector 75 Occ=0.000000D+00 E= 1.843298D+00
MO Center= 1.6D+00, 8.8D-11, 1.2D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.103769 2 Br dyz 88 -2.073737 2 Br dyz
81 -0.871716 2 Br dyy 83 0.871339 2 Br dzz
87 0.859816 2 Br dyy 89 -0.858530 2 Br dzz
94 0.841376 2 Br dyz 76 -0.612826 2 Br dyz
93 -0.348445 2 Br dyy 95 0.348787 2 Br dzz
Vector 76 Occ=0.000000D+00 E= 1.846552D+00
MO Center= 1.6D+00, 4.8D-11, 1.2D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.739661 2 Br dyz 88 -1.714453 2 Br dyz
89 1.238628 2 Br dzz 83 -1.079810 2 Br dzz
81 1.019761 2 Br dyy 87 -0.830725 2 Br dyy
5 -0.795839 1 Cd s 94 0.695641 2 Br dyz
52 -0.556174 2 Br s 76 -0.506694 2 Br dyz
Vector 77 Occ=0.000000D+00 E= 1.857668D+00
MO Center= 1.3D+00, -7.6D-11, -7.7D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.484050 2 Br dxz 80 2.457141 2 Br dxz
92 1.062421 2 Br dxz 85 0.887877 2 Br dxy
79 -0.878282 2 Br dxy 12 0.721128 1 Cd pz
74 -0.709891 2 Br dxz 62 -0.605031 2 Br pz
108 0.509632 2 Br fxxz 15 -0.487484 1 Cd pz
Vector 78 Occ=0.000000D+00 E= 1.860777D+00
MO Center= 1.4D+00, 3.8D-10, 2.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.496766 2 Br dxy 79 2.465892 2 Br dxy
91 1.069827 2 Br dxy 86 -0.892639 2 Br dxz
80 0.881576 2 Br dxz 73 -0.711940 2 Br dxy
11 0.693424 1 Cd py 61 -0.609453 2 Br py
107 0.503064 2 Br fxxy 14 -0.468969 1 Cd py
Vector 79 Occ=0.000000D+00 E= 1.894210D+00
MO Center= 1.2D+00, -6.9D-09, -7.6D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 20.061172 1 Cd s 52 12.683923 2 Br s
60 -5.818965 2 Br px 31 -5.695137 1 Cd dxx
34 -5.309114 1 Cd dyy 36 -5.305716 1 Cd dzz
87 -4.457902 2 Br dyy 89 -4.314478 2 Br dzz
51 -3.766968 2 Br s 57 -3.328087 2 Br px
Vector 80 Occ=0.000000D+00 E= 1.896484D+00
MO Center= 1.6D+00, 6.5D-10, 2.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.290248 2 Br fxyz 110 -2.890801 2 Br fxyz
99 -1.808552 2 Br fxyy 101 1.807451 2 Br fxzz
109 1.218010 2 Br fxyy 111 -1.218771 2 Br fxzz
29 -0.126388 1 Cd dyz 23 0.118714 1 Cd dyz
88 -0.119125 2 Br dyz 82 0.116630 2 Br dyz
Vector 81 Occ=0.000000D+00 E= 1.899999D+00
MO Center= 1.6D+00, 1.1D-09, 5.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.603670 2 Br fxyz 110 -2.425317 2 Br fxyz
101 -2.297968 2 Br fxzz 99 1.977644 2 Br fxyy
111 1.467334 2 Br fxzz 109 -1.410538 2 Br fxyy
5 -1.347211 1 Cd s 52 -0.677517 2 Br s
36 0.367764 1 Cd dzz 31 0.355225 1 Cd dxx
Vector 82 Occ=0.000000D+00 E= 1.903296D+00
MO Center= 1.7D+00, -5.3D-10, -3.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.937783 2 Br fyzz 114 -2.006440 2 Br fyzz
103 1.796334 2 Br fyyz 113 -1.110233 2 Br fyyz
102 -0.986156 2 Br fyyy 112 0.627138 2 Br fyyy
105 -0.591732 2 Br fzzz 115 0.492392 2 Br fzzz
98 0.193648 2 Br fxxz 62 -0.166695 2 Br pz
Vector 83 Occ=0.000000D+00 E= 1.903875D+00
MO Center= 1.7D+00, -1.2D-09, -4.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.921614 2 Br fyyz 113 -1.917672 2 Br fyyz
104 -1.808943 2 Br fyzz 114 1.346411 2 Br fyzz
105 -0.987016 2 Br fzzz 115 0.705627 2 Br fzzz
102 0.570842 2 Br fyyy 97 0.370648 2 Br fxxy
112 -0.250902 2 Br fyyy 61 -0.218474 2 Br py
Vector 84 Occ=0.000000D+00 E= 1.950221D+00
MO Center= 1.6D+00, -2.2D-09, 6.2D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 3.017900 2 Br fxxz 108 -2.817472 2 Br fxxz
103 -1.231300 2 Br fyyz 62 1.160556 2 Br pz
105 -1.130795 2 Br fzzz 97 -1.099572 2 Br fxxy
107 1.027046 2 Br fxxy 59 0.669739 2 Br pz
86 -0.639278 2 Br dxz 92 0.546675 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 1.957678D+00
MO Center= 1.6D+00, 1.2D-08, 4.5D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.949022 2 Br fxxy 107 -2.887118 2 Br fxxy
61 1.391961 2 Br py 102 -1.267811 2 Br fyyy
98 1.075106 2 Br fxxz 104 -1.050040 2 Br fyzz
108 -1.052088 2 Br fxxz 58 0.806846 2 Br py
103 -0.727621 2 Br fyyz 85 -0.621675 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 2.055152D+00
MO Center= 1.5D+00, 2.4D-10, 1.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.542863 2 Br s 5 -3.226874 1 Cd s
99 -2.771692 2 Br fxyy 101 -2.642475 2 Br fxzz
109 2.156116 2 Br fxyy 111 2.068650 2 Br fxzz
84 -2.030630 2 Br dxx 51 -1.892126 2 Br s
60 1.828311 2 Br px 87 -1.791269 2 Br dyy
Vector 87 Occ=0.000000D+00 E= 2.092172D+00
MO Center= 8.8D-02, -7.4D-08, -7.4D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 50.680835 1 Cd s 34 -13.619815 1 Cd dyy
36 -13.619348 1 Cd dzz 31 -12.764734 1 Cd dxx
60 -12.355379 2 Br px 52 9.227477 2 Br s
57 -7.084149 2 Br px 25 -6.938960 1 Cd dxx
28 -6.903704 1 Cd dyy 30 -6.906825 1 Cd dzz
Vector 88 Occ=0.000000D+00 E= 2.200143D+00
MO Center= 1.5D+00, 7.4D-10, -1.1D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 23.962773 2 Br pz 59 13.739129 2 Br pz
61 -8.558835 2 Br py 65 -8.048474 2 Br pz
113 -7.710938 2 Br fyyz 115 -7.694961 2 Br fzzz
108 -7.587938 2 Br fxxz 98 -6.877610 2 Br fxxz
103 -6.669042 2 Br fyyz 105 -6.694706 2 Br fzzz
Vector 89 Occ=0.000000D+00 E= 2.208595D+00
MO Center= 1.5D+00, -4.5D-09, -1.3D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 23.782223 2 Br py 58 13.637757 2 Br py
62 8.492363 2 Br pz 64 -7.994894 2 Br py
112 -7.661058 2 Br fyyy 114 -7.633909 2 Br fyzz
107 -7.516585 2 Br fxxy 97 -6.854906 2 Br fxxy
104 -6.651596 2 Br fyzz 102 -6.607677 2 Br fyyy
Vector 90 Occ=0.000000D+00 E= 2.257889D+00
MO Center= 3.1D-01, 8.0D-08, 7.8D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.601315 1 Cd s 60 18.989169 2 Br px
52 11.697670 2 Br s 57 10.916629 2 Br px
31 -8.588841 1 Cd dxx 34 -8.119401 1 Cd dyy
36 -8.132170 1 Cd dzz 109 -7.011960 2 Br fxyy
111 -6.994038 2 Br fxzz 63 -6.524357 2 Br px
Vector 91 Occ=0.000000D+00 E= 2.282135D+00
MO Center= -1.2D+00, -1.8D-09, -2.0D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.900011 1 Cd dyz 23 -1.967042 1 Cd dyz
35 -1.398937 1 Cd dyz 110 -0.554205 2 Br fxyz
100 0.528261 2 Br fxyz 5 0.208784 1 Cd s
94 0.155424 2 Br dyz 60 0.144309 2 Br px
88 -0.140094 2 Br dyz 28 -0.117861 1 Cd dyy
Vector 92 Occ=0.000000D+00 E= 2.282457D+00
MO Center= -1.2D+00, -1.1D-09, -1.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -1.490873 1 Cd dzz 28 1.409192 1 Cd dyy
22 -0.993058 1 Cd dyy 24 0.973811 1 Cd dzz
34 -0.771308 1 Cd dyy 36 0.628062 1 Cd dzz
109 -0.352603 2 Br fxyy 101 -0.310781 2 Br fxzz
5 0.279980 1 Cd s 99 0.218684 2 Br fxyy
Vector 93 Occ=0.000000D+00 E= 2.362576D+00
MO Center= -1.1D+00, 4.5D-09, -1.3D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.092076 2 Br pz 59 2.928553 2 Br pz
27 2.806722 1 Cd dxz 113 -1.876586 2 Br fyyz
115 -1.874172 2 Br fzzz 21 -1.822886 1 Cd dxz
61 -1.790941 2 Br py 65 -1.761783 2 Br pz
98 -1.704985 2 Br fxxz 33 -1.625245 1 Cd dxz
Vector 94 Occ=0.000000D+00 E= 2.362989D+00
MO Center= -1.1D+00, -2.8D-08, -9.9D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.377477 2 Br py 58 3.092334 2 Br py
26 2.799349 1 Cd dxy 112 -1.971924 2 Br fyyy
114 -1.967517 2 Br fyzz 62 1.895185 2 Br pz
64 -1.858696 2 Br py 20 -1.817627 1 Cd dxy
97 -1.793173 2 Br fxxy 32 -1.622781 1 Cd dxy
Vector 95 Occ=0.000000D+00 E= 2.555862D+00
MO Center= -1.2D+00, 2.8D-10, 4.7D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.342624 1 Cd fyyz 46 -0.778096 1 Cd fzzz
45 0.384292 1 Cd fyzz 43 -0.126516 1 Cd fyyy
Vector 96 Occ=0.000000D+00 E= 2.555862D+00
MO Center= -1.2D+00, -4.9D-10, 2.1D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.338923 1 Cd fyzz 43 -0.781804 1 Cd fyyy
44 -0.382003 1 Cd fyyz 46 0.128810 1 Cd fzzz
Vector 97 Occ=0.000000D+00 E= 2.556741D+00
MO Center= -1.2D+00, 4.5D-10, 4.7D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.869816 1 Cd fxyz 5 -0.281750 1 Cd s
60 -0.188390 2 Br px 100 -0.125718 2 Br fxyz
110 0.121049 2 Br fxyz 57 -0.107438 2 Br px
36 0.085262 1 Cd dzz 34 0.084608 1 Cd dyy
111 0.069622 2 Br fxzz 25 0.067187 1 Cd dxx
Vector 98 Occ=0.000000D+00 E= 2.556757D+00
MO Center= -1.2D+00, 6.2D-10, 7.3D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.936711 1 Cd fxyy 42 -1.932810 1 Cd fxzz
5 -0.353246 1 Cd s 60 -0.236307 2 Br px
109 0.145811 2 Br fxyy 57 -0.134766 2 Br px
101 0.134009 2 Br fxzz 34 0.118115 1 Cd dyy
41 0.110876 1 Cd fxyz 36 0.094848 1 Cd dzz
Vector 99 Occ=0.000000D+00 E= 2.557960D+00
MO Center= -6.4D-01, -1.5D-07, -1.5D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.188511 1 Cd s 60 10.909081 2 Br px
57 6.224424 2 Br px 34 -4.878451 1 Cd dyy
36 -4.879089 1 Cd dzz 109 -3.885325 2 Br fxyy
111 -3.888073 2 Br fxzz 25 -3.856815 1 Cd dxx
63 -3.703010 2 Br px 106 -3.715697 2 Br fxxx
Vector 100 Occ=0.000000D+00 E= 2.570883D+00
MO Center= -1.2D+00, 1.6D-07, 6.1D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.260063 1 Cd fxxy 61 1.364193 2 Br py
39 0.883356 1 Cd fxxz 107 -0.864966 2 Br fxxy
58 0.797227 2 Br py 45 -0.565436 1 Cd fyzz
43 -0.561366 1 Cd fyyy 62 0.532681 2 Br pz
64 -0.496937 2 Br py 102 -0.430132 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 2.570963D+00
MO Center= -1.2D+00, -2.6D-08, 6.7D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.260429 1 Cd fxxz 62 1.357624 2 Br pz
38 -0.883483 1 Cd fxxy 108 -0.859338 2 Br fxxz
59 0.792927 2 Br pz 46 -0.564063 1 Cd fzzz
44 -0.557748 1 Cd fyyz 61 -0.531146 2 Br py
65 -0.493314 2 Br pz 103 -0.428676 2 Br fyyz
Vector 102 Occ=0.000000D+00 E= 2.661555D+00
MO Center= -8.8D-01, 9.3D-09, 9.2D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.012959 2 Br px 52 6.050998 2 Br s
57 4.013582 2 Br px 106 -2.946008 2 Br fxxx
63 -2.335695 2 Br px 99 -2.341048 2 Br fxyy
101 -2.341848 2 Br fxzz 51 -2.026989 2 Br s
87 -1.931273 2 Br dyy 89 -1.929060 2 Br dzz
Vector 103 Occ=0.000000D+00 E= 3.732856D+00
MO Center= -1.3D+00, 2.2D-09, 2.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.354850 1 Cd s 4 17.118992 1 Cd s
3 -6.410305 1 Cd s 25 -6.023728 1 Cd dxx
52 5.936075 2 Br s 28 -5.767570 1 Cd dyy
30 -5.767574 1 Cd dzz 34 -5.527748 1 Cd dyy
36 -5.527770 1 Cd dzz 22 -5.374265 1 Cd dyy
Vector 104 Occ=0.000000D+00 E= 4.201889D+00
MO Center= 1.4D+00, 3.0D-09, 3.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.337808 2 Br s 60 -6.993159 2 Br px
49 -6.458704 2 Br s 52 -5.930260 2 Br s
5 5.195213 1 Cd s 50 -5.012897 2 Br s
57 -3.725732 2 Br px 87 2.935207 2 Br dyy
89 2.929925 2 Br dzz 84 2.911265 2 Br dxx
Vector 105 Occ=0.000000D+00 E= 4.309759D+00
MO Center= 1.7D+00, 5.4D-10, -1.5D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 36.549544 2 Br pz 59 19.550114 2 Br pz
98 -13.206946 2 Br fxxz 103 -13.195104 2 Br fyyz
105 -13.191509 2 Br fzzz 61 -13.074477 2 Br py
108 -9.037694 2 Br fxxz 113 -9.063847 2 Br fyyz
115 -9.066272 2 Br fzzz 65 -8.456658 2 Br pz
Vector 106 Occ=0.000000D+00 E= 4.316735D+00
MO Center= 1.7D+00, -2.9D-09, -1.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 36.609514 2 Br py 58 19.585969 2 Br py
97 -13.218581 2 Br fxxy 102 -13.212569 2 Br fyyy
104 -13.206184 2 Br fyzz 62 13.096687 2 Br pz
107 -9.057616 2 Br fxxy 112 -9.080368 2 Br fyyy
114 -9.084111 2 Br fyzz 64 -8.479523 2 Br py
Vector 107 Occ=0.000000D+00 E= 4.383745D+00
MO Center= 1.8D+00, 8.4D-11, 1.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 41.031953 2 Br px 57 22.017210 2 Br px
99 -14.678056 2 Br fxyy 96 -14.600589 2 Br fxxx
101 -14.672238 2 Br fxzz 106 -10.567484 2 Br fxxx
109 -10.441345 2 Br fxyy 111 -10.445392 2 Br fxzz
63 -9.724108 2 Br px 5 7.282561 1 Cd s
Vector 108 Occ=0.000000D+00 E= 6.375330D+00
MO Center= -1.2D+00, -1.4D-08, -5.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.192804 1 Cd fxxy 43 -2.187432 1 Cd fyyy
45 -2.187448 1 Cd fyzz 11 2.036899 1 Cd py
8 1.739886 1 Cd py 61 0.853983 2 Br py
39 -0.826477 1 Cd fxxz 44 -0.824429 1 Cd fyyz
46 -0.824462 1 Cd fzzz 14 -0.796215 1 Cd py
Vector 109 Occ=0.000000D+00 E= 6.375514D+00
MO Center= -1.2D+00, 2.4D-09, -6.2D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.192785 1 Cd fxxz 44 -2.187422 1 Cd fyyz
46 -2.187440 1 Cd fzzz 12 2.036850 1 Cd pz
9 1.739894 1 Cd pz 62 0.850921 2 Br pz
38 0.826470 1 Cd fxxy 43 0.824446 1 Cd fyyy
45 0.824477 1 Cd fyzz 15 -0.796124 1 Cd pz
Vector 110 Occ=0.000000D+00 E= 6.542664D+00
MO Center= -1.2D+00, 3.7D-10, 3.7D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.502590 1 Cd s 10 -2.523278 1 Cd px
34 -2.496996 1 Cd dyy 36 -2.496997 1 Cd dzz
52 2.430256 2 Br s 37 2.401398 1 Cd fxxx
40 2.374980 1 Cd fxyy 42 2.375002 1 Cd fxzz
31 -2.007743 1 Cd dxx 7 -1.788483 1 Cd px
Vector 111 Occ=0.000000D+00 E= 9.207894D+00
MO Center= 1.6D+00, -2.4D-10, -2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 46.019315 2 Br s 52 41.828966 2 Br s
49 35.707614 2 Br s 51 -20.748262 2 Br s
84 -18.485830 2 Br dxx 87 -18.466253 2 Br dyy
89 -18.467205 2 Br dzz 78 -13.228669 2 Br dxx
81 -13.243491 2 Br dyy 83 -13.242438 2 Br dzz
Vector 112 Occ=0.000000D+00 E= 1.071387D+01
MO Center= -1.3D+00, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.673338 1 Cd s 19 -15.343477 1 Cd dxx
22 -15.376462 1 Cd dyy 24 -15.376473 1 Cd dzz
5 15.070570 1 Cd s 2 -13.788912 1 Cd s
25 -5.531264 1 Cd dxx 28 -5.427483 1 Cd dyy
30 -5.427463 1 Cd dzz 3 4.185189 1 Cd s
Vector 113 Occ=0.000000D+00 E= 4.989805D+01
MO Center= -1.3D+00, -1.8D-10, -1.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.466180 1 Cd s 2 -13.882579 1 Cd s
5 10.598923 1 Cd s 19 -10.573626 1 Cd dxx
22 -10.587447 1 Cd dyy 24 -10.587447 1 Cd dzz
3 6.534726 1 Cd s 1 4.384916 1 Cd s
25 -3.429878 1 Cd dxx 28 -3.381412 1 Cd dyy
Vector 114 Occ=0.000000D+00 E= 7.757439D+01
MO Center= 1.7D+00, 8.6D-14, 8.4D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.546591 2 Br s 72 -15.972612 2 Br dxx
75 -15.972408 2 Br dyy 77 -15.972394 2 Br dzz
48 15.302399 2 Br s 51 13.111560 2 Br s
50 5.216021 2 Br s 78 -4.088490 2 Br dxx
81 -4.089715 2 Br dyy 83 -4.089758 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.192841D+02
MO Center= -1.3D+00, -1.6D-11, -1.6D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.124354 1 Cd s 2 -6.035672 1 Cd s
19 -3.889514 1 Cd dxx 22 -3.894096 1 Cd dyy
24 -3.894096 1 Cd dzz 5 3.529852 1 Cd s
1 3.375951 1 Cd s 3 2.745380 1 Cd s
25 -1.183918 1 Cd dxx 28 -1.167691 1 Cd dyy
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 14 11 12 13 15 16 17 18 19 20
overlap 0.994 1.000 1.000 0.994 1.000 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 27 25 26 28 30 29
overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 0.999 0.998
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 37 36 40 39 38
overlap 0.980 0.972 0.993 0.993 0.990 0.698 0.862 0.821 0.999 0.996
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 43 42 44 45 47 46 48 49 50
overlap 0.986 0.999 0.993 0.986 0.989 0.998 0.996 0.997 0.986 0.985
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 56 54 57 53 55 58 60 61
overlap 0.989 0.999 0.972 0.993 0.988 0.983 0.999 0.991 0.922 0.921
alpha 61 62 63 64 65 66 67 68 69 70
beta 59 62 64 63 65 67 66 68 69 70
overlap 0.968 0.963 0.997 0.998 0.997 0.997 0.999 0.995 0.998 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 74 73 76 75 78 77 83 82
overlap 1.000 0.999 0.996 0.999 0.961 0.997 0.995 0.961 0.961 0.944
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 80 79 85 84 86 87 89 88 90
overlap 0.974 0.998 0.950 0.969 0.988 0.990 0.999 0.999 1.000 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 94 93 99 95 96 97 98 100
overlap 0.999 0.999 0.999 1.000 1.000 0.994 0.994 1.000 0.999 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 106 105 107 108 109 110
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115
beta 111 112 113 114 115
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0032 (Exact = 2.0000)
center of mass
--------------
x = -0.10118868 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1411.682513701292 0.000000000000
0.000000000000 0.000000000000 1411.682513701292
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -26.000000 55.000000
1 1 0 0 -0.983043 -32.031158 -30.943500 61.991615
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 -18.600300 -246.702648 -224.327663 452.430011
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 -24.381615 -14.891491 -9.490124 0.000000
2 0 1 1 0.641761 -0.054079 0.695839 0.000000
2 0 0 2 -25.865609 -14.770537 -11.095072 0.000000
Task times cpu: 36.7s wall: 40.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-154863.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 42 is plotted
max element 0.155506899204267
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-154863.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 43 is plotted
max element 0.156485850266251
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-154863.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 40 is plotted
max element 0.147990112530941
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-154863.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 41 is plotted
max element 0.206773676531881
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 5223 5223 2.46e+05 3.11e+04 3940 0 0 7020
number of processes/call 1.05e+13 2.19e+12 8.67e+13 0.00e+00 0.00e+00
bytes total: 1.19e+09 1.23e+08 2.94e+08 0.00e+00 0.00e+00 5.62e+04
bytes remote: 9.92e+08 6.97e+07 2.60e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1066464 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 40 57
current total bytes 0 0
maximum total bytes 321384 50483784
maximum total K-bytes 322 50484
maximum total M-bytes 1 51
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 388.8s wall: 434.3s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.