Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=75151
bylaska@archive.emsl.pnl.gov:chemdb2/22/37/tifany-157895.out00-376182-2022-5-17-16:45:38
argument 1 = /people/bylaska/Work/SNWC/tifany-157895-perm/tifany-157895.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-157895-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-157895-perm
######################### START NWCHEM INPUT DECK - NWJOB 765550 ########################
#
# queue_nwchem_JobId: 6283b8423786356b983720af
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-157895.nw
#nwchem_output tifany-157895.out00
#nwchem_done tifany-157895.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-157895-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 157895 ########################
#
# NWChemJobId: 62827a8e013305282d9a0e43
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon May 16 09:23:14 2022
# - adding tag osmiles:[Dy+][Cl]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 157895
# - mformula = Cl1Dy1
# - name = [Dy+][Cl]
# - smiles = [Dy+][Cl]
# - csmiles = Cl[Dy+]
# - InChI = InChI=1S/ClH.Dy/h1H;/q;+2/p-1
# - InChIKey = HKFJZBQNJFFYSY-UHFFFAOYSA-M
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 7
# - 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
#
#
#
#
#
#
#
# Cl ________________________ Dy
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7"
#
#vtag= osmiles:[Dy+][Cl]:osmiles
echo
start dft-b3lyp-157895
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Dy 1.11666 0.07454 0.01916
Cl 3.69565 0.07454 0.01916
end
basis "ao basis" cartesian print
Cl library "6-311++G(2d,2p)"
Dy library Def2-TZVP
end
ecp
Dy library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 7
xc b3lyp
cgmin
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 1.750000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-b3lyp-157895.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
44
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-157895.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
45
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-157895.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
38
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-157895.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
39
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 157895 ########################
# queue_name: nwchem :queue_name
# label:tifany-157895.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-157895 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/OneDrive - PNNL/Projects-OneDrive/Tratnyek/ForTifany/tifany-157895:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 765550 ########################
================================================================================
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 = node310.local
program = /scratch/nwchem
date = Tue May 17 08:18:35 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-157895-perm/tifany-157895.nw
prefix = dft-b3lyp-157895.
data base = /people/bylaska/Work/SNWC/tifany-157895-perm/dft-b3lyp-157895.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-157895-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-157895-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
-------------------------------------------------------------
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 Dy 66.0000 -0.52822687 0.00000000 0.00000000
2 Cl 17.0000 2.05076313 0.00000000 0.00000000
Atomic Mass
-----------
Dy 163.928800
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 230.2206962329
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 2.57899
XYZ format geometry
-------------------
2
geometry
Dy -0.52822687 0.00000000 0.00000000
Cl 2.05076313 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 Dy | 4.87358 | 2.57899
------------------------------------------------------------------------------
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)
-----
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 S 4.83000000E-02 1.000000
10 P 4.83000000E-02 1.000000
11 P 1.02387000E+00 1.000000
12 P 3.81368000E-01 1.000000
13 P 1.09437000E-01 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
Dy (Dysprosium)
---------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 7.85297430E+04 0.000138
1 S 1.18546990E+04 0.001033
1 S 2.71998070E+03 0.004861
1 S 7.72403600E+02 0.014340
1 S 2.42032000E+02 0.021620
2 S 4.83562000E+01 1.000000
3 S 3.18806000E+01 1.000000
4 S 1.68609000E+01 1.000000
5 S 4.21550000E+00 1.000000
6 S 2.12870000E+00 1.000000
7 S 7.88900000E-01 1.000000
8 S 3.38300000E-01 1.000000
9 S 5.81000000E-02 1.000000
10 S 2.38000000E-02 1.000000
11 P 1.35879557E+03 -0.000541
11 P 3.14300770E+02 -0.003820
11 P 9.68336002E+01 -0.011660
11 P 2.67949213E+01 -0.071362
11 P 1.64027568E+01 0.241610
11 P 3.78145969E+00 -0.269279
12 P 1.10242741E+01 -0.117763
12 P 5.41639260E+00 -0.244219
12 P 2.06773114E+00 -0.179479
13 P 1.55088761E+00 1.000000
14 P 7.00087007E-01 1.000000
15 P 3.00010638E-01 1.000000
16 P 9.35105294E-02 1.000000
17 P 3.23874950E-02 1.000000
18 D 4.09803200E+02 0.001046
18 D 1.23710400E+02 0.008448
18 D 4.70976000E+01 0.033945
18 D 2.01202000E+01 0.063313
18 D 8.15710000E+00 0.310542
18 D 4.14740000E+00 0.443276
19 D 2.08250000E+00 1.000000
20 D 9.99800000E-01 1.000000
21 D 3.20200000E-01 1.000000
22 D 9.13000000E-02 1.000000
23 F 1.29627400E+02 0.005252
23 F 4.71727000E+01 0.048490
23 F 2.11586000E+01 0.154752
23 F 9.63810000E+00 0.281170
23 F 4.39530000E+00 0.353828
24 F 1.94260000E+00 1.000000
25 F 7.98000000E-01 1.000000
26 F 2.86600000E-01 1.000000
27 G 4.78200000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Dy Def2-TZVP 27 116 10s7p5d4f1g
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
**** WARNING Zero Coefficient **** on atom " Dy"
angular momentum value:-1 standard basis set name: "Def2-TZVP"
input line that generated warning:
4073: 2 1.00000000 0.00000000
Local ECP potential is zero and ignored
ECP "ecp basis" -> "" (cartesian)
-----
Dy (Dysprosium) Replaces 28 electrons
----------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U-s Both 2.00 26.429586 705.671221
2 U-p Both 2.00 17.317034 254.866989
3 U-d Both 2.00 12.913599 95.045187
4 U-f Both 2.00 24.907878 -54.574093
5 U-g Both 2.00 24.148753 -29.828277
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
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 Dy 66.0000 -0.52822687 0.00000000 0.00000000
2 Cl 17.0000 2.05076313 0.00000000 0.00000000
Atomic Mass
-----------
Dy 163.928800
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 230.2206962329
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Dy Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
1.11D-06
Superposition of Atomic Density Guess
-------------------------------------
it. 80 energy -0.1278461237D+04 div. 0.53627D+01
it. 81 energy -0.2012109998D+04 div. 0.53627D+01
it. 82 energy -0.1278461237D+04 div. 0.53627D+01
it. 83 energy -0.2012109998D+04 div. 0.53627D+01
it. 84 energy -0.1278461237D+04 div. 0.53627D+01
it. 85 energy -0.2012109998D+04 div. 0.53627D+01
it. 86 energy -0.1278461237D+04 div. 0.53627D+01
it. 87 energy -0.2012109998D+04 div. 0.53627D+01
it. 88 energy -0.1278461237D+04 div. 0.53627D+01
it. 89 energy -0.2012109998D+04 div. 0.53627D+01
it. 90 energy -0.1278461237D+04 div. 0.53627D+01
it. 91 energy -0.2012109998D+04 div. 0.53627D+01
it. 92 energy -0.1278461237D+04 div. 0.53627D+01
it. 93 energy -0.2012109998D+04 div. 0.53627D+01
it. 94 energy -0.1278461237D+04 div. 0.53627D+01
it. 95 energy -0.2012109998D+04 div. 0.53627D+01
it. 96 energy -0.1278461237D+04 div. 0.53627D+01
it. 97 energy -0.2012109998D+04 div. 0.53627D+01
it. 98 energy -0.1278461237D+04 div. 0.53627D+01
it. 99 energy -0.2012109998D+04 div. 0.53627D+01
it. 100 energy -0.1278461237D+04 div. 0.53627D+01
Sum of atomic energies: -2471.58804604
Renormalizing density from 56.43 to 54
Non-variational initial energy
------------------------------
Total energy = -1251.347153
1-e energy = -2086.967698
2-e energy = 703.069235
HOMO = -4.945815
LUMO = -4.941387
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1149.4823167997 8.11D+01 1.09D+01 4.4
Setting level-shift to 113.01 to force positive preconditioner
2 -1267.0212286029 6.65D+01 3.09D+01 13.5
Setting level-shift to 51.48 to force positive preconditioner
3 -1303.8714105067 6.27D+01 3.66D+01 18.3
Setting level-shift to 18.26 to force positive preconditioner
4 -1325.5572484871 6.94D+01 3.70D+01 23.1
Setting level-shift to 12.60 to force positive preconditioner
5 -1332.5264465664 1.93D+01 1.02D+01 27.6
Setting level-shift to 8.63 to force positive preconditioner
6 -1340.0160164719 1.89D+01 1.08D+01 32.8
7 -1341.4865733601 4.43D+00 1.20D+00 35.3
8 -1341.9732645989 2.15D+00 7.19D-01 41.9
9 -1342.2793131039 2.26D+00 8.59D-01 44.8
10 -1342.4753199908 1.86D+00 5.70D-01 49.5
11 -1342.6472008443 1.93D+00 7.18D-01 52.2
12 -1342.7968330674 1.49D+00 5.81D-01 56.9
13 -1342.9751102014 2.55D+00 8.95D-01 61.7
14 -1343.1504258318 1.15D+00 5.77D-01 66.1
15 -1343.5309860039 4.98D+00 1.62D+00 70.9
16 -1343.9710918086 1.35D+00 7.20D-01 77.6
17 -1344.7988488452 3.47D+00 4.82D-01 82.1
Setting level-shift to 2.28 to force positive preconditioner
18 -1345.0176084950 9.92D-01 2.89D-01 86.8
ga_iter_lsolve: convergence stagnant ... aborting solve
Increased level shift to 2.00
19 -1345.0758083153 7.91D-01 2.56D-01 94.5
20 -1345.2138305245 1.02D+00 2.88D-01 99.6
21 -1345.2268740850 8.87D-01 1.64D-01 110.8
22 -1345.2549336092 4.00D-01 5.60D-02 120.2
ga_iter_lsolve: convergence stagnant ... aborting solve
Disabled NR: increased maxiter to ***
23 -1345.2608059778 1.86D-01 7.87D-02 133.8
24 -1345.2632916053 1.66D-01 5.27D-02 145.0
25 -1345.2675175534 8.19D-02 1.71D-02 147.6
26 -1345.2681604400 7.22D-02 2.80D-02 151.9
27 -1345.2683098701 4.81D-02 1.42D-02 161.0
28 -1345.2693395005 9.70D-02 2.95D-02 165.8
29 -1345.2698972484 1.90D-01 5.95D-02 174.3
30 -1345.2708032826 1.80D-01 5.92D-02 187.2
31 -1345.2721794419 1.81D-01 6.09D-02 197.6
32 -1345.2735625785 1.97D-01 8.11D-02 212.6
33 -1345.2750673521 1.22D-01 2.76D-02 223.5
34 -1345.2757724963 9.86D-02 1.90D-02 230.6
35 -1345.2764080703 7.68D-02 2.59D-02 235.5
36 -1345.2767106871 4.94D-02 1.30D-02 246.8
37 -1345.2770074756 3.86D-02 1.34D-02 251.6
38 -1345.2771230018 4.77D-02 1.49D-02 256.0
39 -1345.2772697165 3.60D-02 7.99D-03 264.2
40 -1345.2774854907 4.59D-02 1.86D-02 267.0
41 -1345.2775452103 5.62D-02 1.27D-02 274.1
42 -1345.2778011270 3.09D-02 4.76D-03 279.0
43 -1345.2779545709 2.21D-02 5.47D-03 281.7
44 -1345.2779739421 2.18D-02 5.98D-03 288.5
45 -1345.2780193257 1.05D-02 2.51D-03 292.9
46 -1345.2780351798 1.19D-02 3.07D-03 297.7
47 -1345.2780414822 9.43D-03 2.21D-03 304.5
48 -1345.2780582800 1.43D-02 3.54D-03 308.9
49 -1345.2780994410 2.90D-02 4.06D-03 312.9
50 -1345.2781268037 2.97D-02 7.49D-03 317.7
51 -1345.2784945618 8.72D-02 2.85D-02 320.1
52 -1345.2787083682 1.11D-01 3.28D-02 337.4
53 -1345.2790667791 8.65D-02 1.64D-02 348.5
54 -1345.2798774357 5.90D-02 8.58D-03 352.9
55 -1345.2804972020 8.97D-02 2.44D-02 357.7
56 -1345.2807492607 8.11D-02 1.69D-02 368.5
57 -1345.2816141909 8.98D-02 1.82D-02 371.1
58 -1345.2822211312 1.13D-01 3.43D-02 379.9
59 -1345.2833533556 7.91D-02 1.65D-02 390.8
60 -1345.2840794263 1.11D-01 2.40D-02 400.1
61 -1345.2845676261 1.14D-01 1.97D-02 411.6
62 -1345.2855898230 5.62D-02 9.33D-03 416.1
63 -1345.2863229770 1.09D-01 3.00D-02 421.0
64 -1345.2867538676 1.27D-01 1.63D-02 433.6
65 -1345.2875640696 9.46D-02 1.69D-02 438.4
66 -1345.2878263084 1.01D-01 2.20D-02 447.5
67 -1345.2887484009 4.25D-02 6.04D-03 451.8
68 -1345.2893162039 7.48D-02 1.94D-02 456.2
69 -1345.2895539954 7.74D-02 1.51D-02 469.6
70 -1345.2901408345 5.83D-02 1.05D-02 476.2
71 -1345.2905552444 9.28D-02 2.20D-02 481.1
72 -1345.2907342162 7.96D-02 1.27D-02 495.2
73 -1345.2914971255 5.32D-02 1.34D-02 499.4
74 -1345.2917134223 5.80D-02 1.96D-02 510.4
75 -1345.2920511144 4.63D-02 5.85D-03 517.4
76 -1345.2923914084 5.25D-02 8.55D-03 520.4
77 -1345.2924944805 5.81D-02 1.38D-02 529.0
78 -1345.2928596957 4.54D-02 6.08D-03 533.9
79 -1345.2930119182 4.20D-02 1.91D-02 540.5
80 -1345.2931867201 2.44D-02 3.96D-03 548.7
81 -1345.2933804733 4.72D-02 5.65D-03 553.0
82 -1345.2935155962 3.21D-02 1.07D-02 557.7
83 -1345.2935676091 2.51D-02 5.89D-03 566.1
84 -1345.2937346589 2.58D-02 4.21D-03 568.8
85 -1345.2939156743 4.13D-02 1.14D-02 573.6
86 -1345.2939779374 5.46D-02 9.58D-03 582.2
87 -1345.2941715741 2.47D-02 4.64D-03 587.1
88 -1345.2942998425 2.96D-02 1.14D-02 589.5
89 -1345.2943708379 3.24D-02 8.07D-03 601.0
90 -1345.2944746452 3.19D-02 4.85D-03 605.3
91 -1345.2945482993 3.04D-02 1.27D-02 610.2
92 -1345.2945899174 2.58D-02 3.75D-03 619.1
93 -1345.2946527158 2.36D-02 4.53D-03 621.4
94 -1345.2947148566 1.34D-02 1.83D-03 626.4
95 -1345.2947431016 1.41D-02 3.52D-03 630.8
96 -1345.2947507487 1.27D-02 3.03D-03 637.6
97 -1345.2947721382 1.33D-02 2.32D-03 642.2
98 -1345.2947917792 1.09D-02 1.78D-03 647.0
99 -1345.2947960443 1.06D-02 3.26D-03 651.8
100 -1345.2948140285 1.07D-02 1.65D-03 656.6
101 -1345.2948330867 1.05D-02 3.18D-03 659.3
102 -1345.2948353175 1.06D-02 2.06D-03 663.6
103 -1345.2948448184 5.52D-03 6.53D-04 668.4
104 -1345.2948480379 5.89D-03 1.97D-03 673.2
105 -1345.2948488763 6.12D-03 9.39D-04 677.9
106 -1345.2948516977 5.63D-03 7.98D-04 682.7
107 -1345.2948538118 4.33D-03 1.14D-03 685.3
108 -1345.2948547360 4.52D-03 1.25D-03 690.3
109 -1345.2948566368 3.83D-03 9.42D-04 695.3
110 -1345.2948583671 2.98D-03 4.58D-04 697.6
111 -1345.2948587832 3.52D-03 1.08D-03 702.4
112 -1345.2948596550 3.26D-03 5.57D-04 707.1
113 -1345.2948607530 2.42D-03 3.72D-04 711.9
114 -1345.2948613446 3.18D-03 1.30D-03 716.3
115 -1345.2948619232 2.68D-03 3.52D-04 720.8
116 -1345.2948629127 2.57D-03 7.46D-04 723.1
117 -1345.2948635464 3.17D-03 1.24D-03 728.1
118 -1345.2948639897 2.46D-03 2.82D-04 733.0
119 -1345.2948649165 2.22D-03 4.48D-04 735.7
120 -1345.2948651031 2.75D-03 6.78D-04 740.1
121 -1345.2948660134 2.43D-03 5.50D-04 744.9
122 -1345.2948664548 2.58D-03 7.35D-04 749.6
123 -1345.2948666783 2.09D-03 4.33D-04 754.4
124 -1345.2948674793 1.64D-03 3.93D-04 758.9
125 -1345.2948678377 2.11D-03 9.08D-04 761.2
126 -1345.2948682252 2.57D-03 3.92D-04 766.1
127 -1345.2948686240 2.80D-03 5.64D-04 770.9
128 -1345.2948689417 3.20D-03 1.11D-03 775.4
129 -1345.2948693045 3.63D-03 8.36D-04 779.9
130 -1345.2948703807 2.11D-03 4.90D-04 782.2
131 -1345.2948705634 2.24D-03 5.74D-04 786.9
132 -1345.2948715653 3.35D-03 8.85D-04 791.3
133 -1345.2948730190 4.05D-03 7.10D-04 796.1
134 -1345.2948746626 3.74D-03 6.96D-04 800.5
135 -1345.2948751231 3.39D-03 9.59D-04 806.6
136 -1345.2948767629 3.20D-03 8.82D-04 811.0
137 -1345.2948776444 4.21D-03 1.42D-03 816.0
138 -1345.2948781382 2.39D-03 5.39D-04 822.9
139 -1345.2948787428 2.66D-03 9.65D-04 827.4
140 -1345.2948790024 1.63D-03 4.20D-04 831.9
141 -1345.2948795003 1.99D-03 4.45D-04 836.5
142 -1345.2948796768 2.29D-03 8.15D-04 841.2
143 -1345.2948801358 1.74D-03 2.52D-04 845.8
144 -1345.2948804935 2.32D-03 7.79D-04 849.8
145 -1345.2948806638 1.68D-03 3.09D-04 854.7
146 -1345.2948809653 1.55D-03 2.97D-04 859.6
147 -1345.2948810812 1.73D-03 6.07D-04 864.4
148 -1345.2948814229 1.31D-03 2.65D-04 869.1
149 -1345.2948817158 2.38D-03 9.18D-04 873.4
150 -1345.2948819721 1.47D-03 3.87D-04 878.3
151 -1345.2948823184 2.23D-03 4.35D-04 882.9
152 -1345.2948824593 1.77D-03 6.50D-04 887.2
153 -1345.2948826597 9.29D-04 1.28D-04 891.7
154 -1345.2948827745 1.04D-03 2.00D-04 894.3
155 -1345.2948828167 1.03D-03 3.79D-04 899.0
156 -1345.2948829050 7.97D-04 1.88D-04 903.6
157 -1345.2948829815 7.86D-04 1.09D-04 906.2
158 -1345.2948830687 8.99D-04 2.09D-04 911.0
159 -1345.2948830880 8.26D-04 3.07D-04 915.6
160 -1345.2948831522 5.85D-04 8.53D-05 920.1
161 -1345.2948832160 9.60D-04 1.69D-04 922.7
162 -1345.2948832372 8.35D-04 3.26D-04 927.3
163 -1345.2948832966 5.45D-04 1.33D-04 931.6
164 -1345.2948833260 7.68D-04 1.02D-04 934.1
165 -1345.2948833409 5.49D-04 2.01D-04 938.5
166 -1345.2948833567 4.29D-04 1.42D-04 942.5
Total DFT energy = -1345.294883356701
One electron energy = -2463.993003158466
Coulomb energy = 1066.938774481849
Exchange-Corr. energy = -80.791964632354
Nuclear repulsion energy = 132.551309952270
Numeric. integr. density = 53.999999695105
Total iterative time = 940.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017151D+02
MO Center= 2.1D+00, -1.1D-09, 5.9D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653936 2 Cl s 117 0.411634 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.529558D+01
MO Center= -5.3D-01, -7.9D-06, 3.7D-05, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.081490 1 Dy s 5 -0.984138 1 Dy s
3 -0.582001 1 Dy s 6 -0.438830 1 Dy s
2 0.126870 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.104960D+01
MO Center= -5.3D-01, 2.5D-05, -1.8D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.469461 1 Dy pz 15 0.416217 1 Dy py
14 -0.320909 1 Dy px 13 0.207883 1 Dy pz
12 0.184307 1 Dy py 11 -0.142061 1 Dy px
22 -0.031017 1 Dy pz 21 -0.027523 1 Dy py
69 -0.025917 1 Dy fyyz
Vector 4 Occ=1.000000D+00 E=-1.104341D+01
MO Center= -5.3D-01, -2.6D-05, 6.5D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.518399 1 Dy py 14 0.453286 1 Dy px
12 0.229511 1 Dy py 11 0.200626 1 Dy px
16 -0.150134 1 Dy pz 13 -0.066468 1 Dy pz
21 -0.034247 1 Dy py 20 -0.030052 1 Dy px
70 -0.026251 1 Dy fyzz
Vector 5 Occ=1.000000D+00 E=-1.102808D+01
MO Center= -5.3D-01, -1.6D-06, -3.8D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.503585 1 Dy pz 14 0.434283 1 Dy px
15 -0.233523 1 Dy py 13 0.222851 1 Dy pz
11 0.192128 1 Dy px 12 -0.103340 1 Dy py
22 -0.033248 1 Dy pz 20 -0.028822 1 Dy px
71 -0.025046 1 Dy fzzz
Vector 6 Occ=1.000000D+00 E=-9.626685D+00
MO Center= 2.1D+00, -8.4D-07, 5.1D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612400 2 Cl s 119 0.500931 2 Cl s
118 -0.327322 2 Cl s 117 -0.121787 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.387887D+00
MO Center= 2.1D+00, 5.1D-06, -3.3D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.231764 2 Cl px 126 0.333032 2 Cl px
125 -0.069499 2 Cl pz 133 0.052398 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.383520D+00
MO Center= 2.1D+00, -1.6D-05, 9.7D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.059346 2 Cl py 125 -0.631200 2 Cl pz
127 0.286377 2 Cl py 128 -0.170634 2 Cl pz
123 -0.044898 2 Cl px 134 0.044803 2 Cl py
135 -0.026696 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.383490D+00
MO Center= 2.1D+00, 1.1D-05, 1.9D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.058017 2 Cl pz 124 0.632704 2 Cl py
128 0.286017 2 Cl pz 127 0.171041 2 Cl py
123 0.054138 2 Cl px 135 0.044745 2 Cl pz
134 0.026757 2 Cl py
Vector 10 Occ=1.000000D+00 E=-5.979201D+00
MO Center= -5.3D-01, -1.7D-06, -3.2D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.778437 1 Dy dyz 35 0.532478 1 Dy dyy
32 -0.434623 1 Dy dxx 34 0.368736 1 Dy dxz
42 0.283951 1 Dy dyz 41 0.193991 1 Dy dyy
33 -0.160774 1 Dy dxy 38 -0.158662 1 Dy dxx
40 0.134397 1 Dy dxz 37 -0.098350 1 Dy dzz
Vector 11 Occ=1.000000D+00 E=-5.961834D+00
MO Center= -5.3D-01, -7.1D-07, -4.0D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.623737 1 Dy dzz 32 0.588474 1 Dy dxx
36 0.420214 1 Dy dyz 33 -0.277662 1 Dy dxy
43 -0.227479 1 Dy dzz 38 0.215036 1 Dy dxx
42 0.153458 1 Dy dyz 39 -0.101366 1 Dy dxy
34 -0.058994 1 Dy dxz 49 -0.048948 1 Dy dzz
Vector 12 Occ=1.000000D+00 E=-5.940093D+00
MO Center= -5.3D-01, 4.2D-05, -5.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.997835 1 Dy dxy 36 0.591128 1 Dy dyz
34 0.405787 1 Dy dxz 39 0.364499 1 Dy dxy
35 -0.267115 1 Dy dyy 42 0.216043 1 Dy dyz
32 0.167167 1 Dy dxx 40 0.148283 1 Dy dxz
37 0.100129 1 Dy dzz 41 -0.097564 1 Dy dyy
Vector 13 Occ=1.000000D+00 E=-5.935969D+00
MO Center= -5.3D-01, -3.4D-05, 9.7D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.721353 1 Dy dxy 36 -0.664426 1 Dy dyz
35 0.460773 1 Dy dyy 37 -0.408915 1 Dy dzz
39 0.263386 1 Dy dxy 42 -0.242668 1 Dy dyz
41 0.168295 1 Dy dyy 43 -0.149371 1 Dy dzz
45 0.057576 1 Dy dxy 48 -0.053251 1 Dy dyz
Vector 14 Occ=1.000000D+00 E=-5.930958D+00
MO Center= -5.3D-01, 6.5D-07, -1.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.192492 1 Dy dxz 40 0.435726 1 Dy dxz
36 -0.394979 1 Dy dyz 33 -0.331224 1 Dy dxy
42 -0.144292 1 Dy dyz 39 -0.121073 1 Dy dxy
32 0.108153 1 Dy dxx 46 0.095409 1 Dy dxz
35 -0.089304 1 Dy dyy 38 0.039661 1 Dy dxx
Vector 15 Occ=1.000000D+00 E=-2.276141D+00
MO Center= -5.4D-01, 1.1D-04, -4.9D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721165 1 Dy s 4 -0.571317 1 Dy s
8 -0.479394 1 Dy s 3 0.269040 1 Dy s
6 0.243722 1 Dy s 9 -0.195730 1 Dy s
44 -0.170119 1 Dy dxx 47 -0.168325 1 Dy dyy
49 -0.167978 1 Dy dzz 7 -0.145119 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.410030D+00
MO Center= -5.3D-01, -6.5D-04, -1.1D-03, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.497491 1 Dy pz 20 -0.424642 1 Dy px
16 0.338630 1 Dy pz 21 0.312413 1 Dy py
25 0.294819 1 Dy pz 14 -0.283470 1 Dy px
23 -0.251319 1 Dy px 15 0.212727 1 Dy py
19 0.190962 1 Dy pz 24 0.185061 1 Dy py
Vector 17 Occ=1.000000D+00 E=-1.408132D+00
MO Center= -5.3D-01, 1.0D-03, -6.3D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.608873 1 Dy py 15 0.414556 1 Dy py
20 0.384895 1 Dy px 24 0.361392 1 Dy py
14 0.256974 1 Dy px 18 0.233376 1 Dy py
23 0.228173 1 Dy px 12 0.143669 1 Dy py
17 0.142221 1 Dy px 11 0.089063 1 Dy px
Vector 18 Occ=1.000000D+00 E=-1.403098D+00
MO Center= -5.3D-01, -2.7D-04, 1.4D-03, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.514856 1 Dy pz 20 0.456961 1 Dy px
16 0.350650 1 Dy pz 25 0.306958 1 Dy pz
14 0.305220 1 Dy px 23 0.271995 1 Dy px
21 -0.221968 1 Dy py 19 0.196272 1 Dy pz
17 0.168049 1 Dy px 15 -0.151151 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.610945D-01
MO Center= 2.0D+00, 1.7D-05, -9.9D-05, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.715921 2 Cl s 120 -0.404077 2 Cl s
122 0.323582 2 Cl s 119 -0.224576 2 Cl s
118 0.109737 2 Cl s 50 0.107760 1 Dy dxx
20 -0.084004 1 Dy px 148 0.074196 2 Cl dxx
151 0.057679 2 Cl dyy 153 0.057719 2 Cl dzz
Vector 20 Occ=1.000000D+00 E=-7.887253D-01
MO Center= -5.3D-01, -8.0D-05, 2.6D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.353984 1 Dy fyyz 63 -0.982725 1 Dy fxxy
79 0.617073 1 Dy fyyz 73 -0.447695 1 Dy fxxy
64 -0.430509 1 Dy fxxz 89 0.389504 1 Dy fyyz
65 -0.327493 1 Dy fxyy 71 -0.307603 1 Dy fzzz
68 0.297173 1 Dy fyyy 83 -0.282277 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.866558D-01
MO Center= -5.3D-01, -1.6D-04, 4.9D-06, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.092791 1 Dy fxyy 70 0.799655 1 Dy fyzz
66 0.774671 1 Dy fxyz 64 0.544493 1 Dy fxxz
75 0.497561 1 Dy fxyy 62 -0.493699 1 Dy fxxx
67 0.387366 1 Dy fxzz 63 -0.382667 1 Dy fxxy
80 0.364720 1 Dy fyzz 76 0.352959 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-7.850085D-01
MO Center= -5.3D-01, -7.4D-04, 1.3D-03, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.164039 1 Dy fxyz 70 -0.880548 1 Dy fyzz
67 -0.802476 1 Dy fxzz 64 0.657830 1 Dy fxxz
76 0.530534 1 Dy fxyz 63 -0.444805 1 Dy fxxy
68 0.441682 1 Dy fyyy 80 -0.401560 1 Dy fyzz
65 0.379046 1 Dy fxyy 69 -0.374020 1 Dy fyyz
Vector 23 Occ=1.000000D+00 E=-7.789072D-01
MO Center= -5.3D-01, 8.1D-04, 1.9D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.944543 1 Dy fxxy 64 0.912624 1 Dy fxxz
69 0.716924 1 Dy fyyz 70 -0.609817 1 Dy fyzz
71 -0.543412 1 Dy fzzz 73 0.431050 1 Dy fxxy
66 -0.427493 1 Dy fxyz 74 0.416418 1 Dy fxxz
79 0.327118 1 Dy fyyz 80 -0.278044 1 Dy fyzz
Vector 24 Occ=1.000000D+00 E=-7.725123D-01
MO Center= -5.3D-01, -2.3D-04, -1.7D-03, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.379864 1 Dy fxyz 63 0.832915 1 Dy fxxy
64 -0.788626 1 Dy fxxz 67 -0.729903 1 Dy fxzz
76 0.630106 1 Dy fxyz 69 0.623805 1 Dy fyyz
65 0.409180 1 Dy fxyy 86 0.399547 1 Dy fxyz
73 0.380429 1 Dy fxxy 74 -0.360157 1 Dy fxxz
Vector 25 Occ=1.000000D+00 E=-7.637254D-01
MO Center= -5.3D-01, 7.7D-04, -1.1D-03, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.065117 1 Dy fyzz 67 -0.854361 1 Dy fxzz
64 0.723412 1 Dy fxxz 65 -0.488272 1 Dy fxyy
80 0.486875 1 Dy fyzz 62 0.447789 1 Dy fxxx
77 -0.390097 1 Dy fxzz 74 0.330995 1 Dy fxxz
90 0.311291 1 Dy fyzz 68 -0.289631 1 Dy fyyy
Vector 26 Occ=1.000000D+00 E=-7.419379D-01
MO Center= -5.3D-01, -5.1D-05, -3.5D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.809375 1 Dy fxyz 65 -1.034518 1 Dy fxyy
67 0.912203 1 Dy fxzz 76 0.829395 1 Dy fxyz
86 0.534405 1 Dy fxyz 75 -0.474251 1 Dy fxyy
77 0.418134 1 Dy fxzz 85 -0.305464 1 Dy fxyy
87 0.269453 1 Dy fxzz 64 0.209967 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.305233D-01
MO Center= 1.7D+00, 9.9D-05, -1.0D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.518925 2 Cl px 50 -0.458480 1 Dy dxx
9 -0.381067 1 Dy s 123 -0.322156 2 Cl px
139 0.275738 2 Cl px 133 0.239784 2 Cl px
53 0.171561 1 Dy dyy 55 0.170068 1 Dy dzz
8 0.161016 1 Dy s 102 0.154300 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-4.925458D-01
MO Center= 1.9D+00, -1.2D-04, -1.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.427945 2 Cl pz 52 0.372422 1 Dy dxz
137 -0.338874 2 Cl py 51 -0.295324 1 Dy dxy
141 0.272043 2 Cl pz 125 -0.262319 2 Cl pz
140 -0.215369 2 Cl py 124 0.207714 2 Cl py
135 0.195813 2 Cl pz 134 -0.155051 2 Cl py
Vector 29 Occ=1.000000D+00 E=-4.923339D-01
MO Center= 1.9D+00, 2.4D-04, 2.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.428191 2 Cl py 51 0.372128 1 Dy dxy
138 0.339056 2 Cl pz 52 0.294233 1 Dy dxz
140 0.271872 2 Cl py 124 -0.262429 2 Cl py
141 0.215329 2 Cl pz 125 -0.207807 2 Cl pz
134 0.195905 2 Cl py 135 0.155131 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.914711D-01
MO Center= -6.7D-01, 6.0D-04, -1.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.520270 1 Dy s 50 -0.632116 1 Dy dxx
8 -0.415044 1 Dy s 53 0.383924 1 Dy dyy
56 -0.374120 1 Dy dxx 55 0.345101 1 Dy dzz
114 -0.265882 1 Dy gyyzz 5 0.216852 1 Dy s
102 0.186333 1 Dy gxxxx 4 -0.165564 1 Dy s
Vector 31 Occ=0.000000D+00 E=-3.183681D-01
MO Center= -5.4D-01, -3.4D-03, 1.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.404227 1 Dy dyz 55 -0.668710 1 Dy dzz
53 0.659592 1 Dy dyy 60 0.431589 1 Dy dyz
106 -0.433311 1 Dy gxxyz 115 -0.403697 1 Dy gyzzz
113 -0.401532 1 Dy gyyyz 36 -0.288951 1 Dy dyz
59 0.210457 1 Dy dyy 105 -0.205670 1 Dy gxxyy
Vector 32 Occ=0.000000D+00 E=-3.141568D-01
MO Center= -5.4D-01, -2.3D-04, -1.9D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.327475 1 Dy dyz 53 -0.704123 1 Dy dyy
55 0.703642 1 Dy dzz 60 0.418260 1 Dy dyz
106 -0.411763 1 Dy gxxyz 113 -0.381945 1 Dy gyyyz
115 -0.381534 1 Dy gyzzz 36 -0.270677 1 Dy dyz
61 0.224614 1 Dy dzz 59 -0.218946 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.956980D-01
MO Center= -6.4D-01, -2.1D-02, -9.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.741451 1 Dy dxy 57 0.589133 1 Dy dxy
52 -0.513254 1 Dy dxz 103 -0.507453 1 Dy gxxxy
108 -0.489650 1 Dy gxyyy 110 -0.487690 1 Dy gxyzz
33 -0.365548 1 Dy dxy 45 0.216687 1 Dy dxy
58 -0.173065 1 Dy dxz 140 -0.158436 2 Cl py
Vector 34 Occ=0.000000D+00 E=-2.953594D-01
MO Center= -6.4D-01, 2.8D-02, 4.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.736843 1 Dy dxz 58 0.588689 1 Dy dxz
51 0.516905 1 Dy dxy 104 -0.506071 1 Dy gxxxz
109 -0.486496 1 Dy gxyyz 111 -0.488375 1 Dy gxzzz
34 -0.364293 1 Dy dxz 46 0.215528 1 Dy dxz
57 0.175769 1 Dy dxy 141 -0.158064 2 Cl pz
Vector 35 Occ=0.000000D+00 E=-2.789740D-01
MO Center= -1.3D+00, -2.7D-03, -4.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.835942 1 Dy dxx 9 0.479088 1 Dy s
55 -0.342674 1 Dy dzz 53 -0.331529 1 Dy dyy
26 -0.312934 1 Dy px 56 0.300282 1 Dy dxx
102 -0.240607 1 Dy gxxxx 122 -0.239298 2 Cl s
20 0.204942 1 Dy px 139 0.198438 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.110517D-01
MO Center= -4.3D-01, -4.3D-04, -4.0D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.607019 1 Dy py 51 0.438640 1 Dy dxy
30 0.431771 1 Dy py 28 0.381145 1 Dy pz
52 0.276637 1 Dy dxz 31 0.270969 1 Dy pz
21 -0.200439 1 Dy py 15 -0.125986 1 Dy py
22 -0.125851 1 Dy pz 103 -0.124546 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.101688D-01
MO Center= -4.4D-01, -1.3D-03, 5.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.604419 1 Dy pz 31 0.436393 1 Dy pz
52 0.432898 1 Dy dxz 27 -0.379564 1 Dy py
30 -0.274185 1 Dy py 51 -0.270689 1 Dy dxy
22 -0.199551 1 Dy pz 16 -0.125312 1 Dy pz
21 0.125319 1 Dy py 104 -0.123125 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.320568D-01
MO Center= 3.3D-01, 1.7D-04, 7.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.193433 1 Dy px 129 -0.664255 2 Cl s
10 0.634434 1 Dy s 122 -0.513205 2 Cl s
50 0.499920 1 Dy dxx 26 0.412216 1 Dy px
139 0.265901 2 Cl px 9 0.263478 1 Dy s
56 0.251867 1 Dy dxx 130 0.229034 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.971927D-02
MO Center= -1.5D+00, 6.9D-04, 1.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.042822 1 Dy s 10 -2.153287 1 Dy s
29 0.329217 1 Dy px 53 -0.326829 1 Dy dyy
55 -0.325315 1 Dy dzz 59 -0.292960 1 Dy dyy
61 -0.293320 1 Dy dzz 122 -0.257509 2 Cl s
8 -0.245353 1 Dy s 114 0.217810 1 Dy gyyzz
Vector 40 Occ=0.000000D+00 E=-3.601007D-02
MO Center= 1.4D+00, 2.0D-02, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.118184 1 Dy pz 132 -0.837961 2 Cl pz
27 -0.746761 1 Dy py 31 -0.574345 1 Dy pz
131 0.556942 2 Cl py 129 0.453598 2 Cl s
52 0.424774 1 Dy dxz 30 0.384637 1 Dy py
141 0.324110 2 Cl pz 51 -0.281853 1 Dy dxy
Vector 41 Occ=0.000000D+00 E=-3.598301D-02
MO Center= 1.3D+00, -1.3D-02, -8.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.177381 1 Dy py 131 -0.807632 2 Cl py
28 0.760671 1 Dy pz 30 -0.635706 1 Dy py
132 -0.523496 2 Cl pz 31 -0.410059 1 Dy pz
51 0.393305 1 Dy dxy 140 0.311452 2 Cl py
98 -0.284731 1 Dy fyyy 100 -0.284613 1 Dy fyzz
Vector 42 Occ=0.000000D+00 E=-3.542372D-02
MO Center= 1.9D+00, -4.4D-03, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.049933 2 Cl s 122 -1.765720 2 Cl s
10 -1.381930 1 Dy s 29 -1.337489 1 Dy px
50 -0.461351 1 Dy dxx 139 -0.461128 2 Cl px
53 0.404709 1 Dy dyy 55 0.402161 1 Dy dzz
9 -0.348172 1 Dy s 114 -0.310932 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.839965D-02
MO Center= -2.0D-01, 8.5D-03, 3.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.480385 1 Dy py 27 -1.287370 1 Dy py
131 -1.281674 2 Cl py 51 1.051160 1 Dy dxy
140 0.531568 2 Cl py 31 0.516454 1 Dy pz
108 -0.476150 1 Dy gxyyy 110 -0.476623 1 Dy gxyzz
103 -0.468629 1 Dy gxxxy 132 -0.462809 2 Cl pz
Vector 44 Occ=0.000000D+00 E=-2.833948D-02
MO Center= -2.8D-01, -1.2D-02, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.497414 1 Dy pz 28 -1.323836 1 Dy pz
132 -1.257770 2 Cl pz 52 1.038462 1 Dy dxz
30 -0.535957 1 Dy py 141 0.522195 2 Cl pz
27 0.482404 1 Dy py 109 -0.470977 1 Dy gxyyz
111 -0.470747 1 Dy gxzzz 104 -0.463632 1 Dy gxxxz
Vector 45 Occ=0.000000D+00 E=-1.261117D-02
MO Center= 1.4D+00, -9.2D-04, 2.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.851422 2 Cl s 122 -2.603175 2 Cl s
130 -2.393495 2 Cl px 29 -1.991071 1 Dy px
10 -1.726700 1 Dy s 139 0.597904 2 Cl px
26 0.568879 1 Dy px 121 0.530162 2 Cl s
151 0.458577 2 Cl dyy 153 0.458627 2 Cl dzz
Vector 46 Occ=0.000000D+00 E= 1.247026D-02
MO Center= 4.5D-01, -9.1D-05, 5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.355434 1 Dy px 9 1.634577 1 Dy s
130 1.013926 2 Cl px 29 -0.998326 1 Dy px
50 0.989700 1 Dy dxx 129 -0.960612 2 Cl s
92 -0.496635 1 Dy fxxx 95 -0.491895 1 Dy fxyy
97 -0.491842 1 Dy fxzz 23 0.456170 1 Dy px
Vector 47 Occ=0.000000D+00 E= 3.004092D-02
MO Center= -4.9D-01, 7.6D-04, -3.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.545396 1 Dy dyz 55 -1.702478 1 Dy dzz
53 1.689017 1 Dy dyy 106 -1.693679 1 Dy gxxyz
113 -1.677266 1 Dy gyyyz 115 -1.678153 1 Dy gyzzz
60 -1.518830 1 Dy dyz 105 -0.814761 1 Dy gxxyy
107 0.805420 1 Dy gxxzz 116 0.805361 1 Dy gzzzz
Vector 48 Occ=0.000000D+00 E= 3.207363D-02
MO Center= -4.9D-01, 3.0D-05, 3.2D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.429724 1 Dy dyz 53 -1.796075 1 Dy dyy
55 1.790449 1 Dy dzz 106 -1.639510 1 Dy gxxyz
113 -1.623106 1 Dy gyyyz 115 -1.623192 1 Dy gyzzz
60 -1.452244 1 Dy dyz 107 -0.859561 1 Dy gxxzz
105 0.854935 1 Dy gxxyy 112 0.849890 1 Dy gyyyy
Vector 49 Occ=0.000000D+00 E= 8.016611D-02
MO Center= -1.0D-02, 5.2D-03, 2.3D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.235241 1 Dy dxy 52 -2.320073 1 Dy dxz
57 -2.183362 1 Dy dxy 103 -2.014438 1 Dy gxxxy
108 -1.996959 1 Dy gxyyy 110 -1.994199 1 Dy gxyzz
58 1.195285 1 Dy dxz 104 1.103558 1 Dy gxxxz
109 1.095900 1 Dy gxyyz 111 1.093051 1 Dy gxzzz
Vector 50 Occ=0.000000D+00 E= 8.038498D-02
MO Center= -1.1D-02, -6.2D-03, -9.1D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.240600 1 Dy dxz 51 2.319878 1 Dy dxy
58 -2.183494 1 Dy dxz 104 -2.017190 1 Dy gxxxz
109 -1.997331 1 Dy gxyyz 111 -1.999102 1 Dy gxzzz
57 -1.195274 1 Dy dxy 103 -1.103487 1 Dy gxxxy
108 -1.092111 1 Dy gxyyy 110 -1.096433 1 Dy gxyzz
Vector 51 Occ=0.000000D+00 E= 1.303349D-01
MO Center= -3.7D-01, 2.5D-04, 5.9D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.490462 2 Cl s 26 -2.508293 1 Dy px
56 -2.380294 1 Dy dxx 10 -2.068728 1 Dy s
9 -1.924158 1 Dy s 50 1.871547 1 Dy dxx
53 -1.851281 1 Dy dyy 55 -1.857408 1 Dy dzz
29 -1.800005 1 Dy px 122 1.808804 2 Cl s
Vector 52 Occ=0.000000D+00 E= 2.099301D-01
MO Center= -6.3D-01, 1.0D-04, -1.2D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.317713 1 Dy s 56 -5.157254 1 Dy dxx
59 -3.578368 1 Dy dyy 61 -3.577362 1 Dy dzz
129 2.892390 2 Cl s 26 -1.727715 1 Dy px
8 -1.571865 1 Dy s 122 1.440375 2 Cl s
130 -1.220232 2 Cl px 29 -1.020222 1 Dy px
Vector 53 Occ=0.000000D+00 E= 2.637845D-01
MO Center= 2.3D+00, -7.2D-05, 3.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.720843 1 Dy s 122 -2.522160 2 Cl s
139 2.212055 2 Cl px 130 -2.074636 2 Cl px
53 -1.756815 1 Dy dyy 55 -1.755186 1 Dy dzz
129 1.556475 2 Cl s 114 1.287661 1 Dy gyyzz
59 -1.268138 1 Dy dyy 61 -1.268343 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.685119D-01
MO Center= 1.2D+00, 6.1D-04, 1.2D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.367557 1 Dy fxxy 51 1.360640 1 Dy dxy
149 -1.176857 2 Cl dxy 108 -0.844372 1 Dy gxyyy
110 -0.844451 1 Dy gxyzz 103 -0.726397 1 Dy gxxxy
57 -0.656086 1 Dy dxy 27 -0.421810 1 Dy py
45 -0.365948 1 Dy dxy 143 -0.291498 2 Cl dxy
Vector 55 Occ=0.000000D+00 E= 2.685986D-01
MO Center= 1.2D+00, -5.8D-04, -3.1D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.361514 1 Dy dxz 94 1.368081 1 Dy fxxz
150 -1.177106 2 Cl dxz 109 -0.845239 1 Dy gxyyz
111 -0.845020 1 Dy gxzzz 104 -0.726811 1 Dy gxxxz
58 -0.656466 1 Dy dxz 28 -0.423830 1 Dy pz
46 -0.366184 1 Dy dxz 144 -0.291549 2 Cl dxz
Vector 56 Occ=0.000000D+00 E= 2.939920D-01
MO Center= 1.8D+00, 1.2D-04, -8.9D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.054629 2 Cl dyz 96 0.826290 1 Dy fxyz
151 0.495866 2 Cl dyy 153 -0.492088 2 Cl dzz
95 0.386473 1 Dy fxyy 97 -0.387550 1 Dy fxzz
54 0.296700 1 Dy dyz 146 0.254665 2 Cl dyz
60 -0.219957 1 Dy dyz 66 -0.164264 1 Dy fxyz
Vector 57 Occ=0.000000D+00 E= 2.942741D-01
MO Center= 1.8D+00, 9.5D-05, -1.0D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.989613 2 Cl dyz 96 0.761271 1 Dy fxyz
151 -0.527577 2 Cl dyy 153 0.528844 2 Cl dzz
95 -0.406686 1 Dy fxyy 97 0.405908 1 Dy fxzz
54 0.285502 1 Dy dyz 146 0.239044 2 Cl dyz
60 -0.207640 1 Dy dyz 66 -0.154298 1 Dy fxyz
Vector 58 Occ=0.000000D+00 E= 3.272774D-01
MO Center= 2.1D+00, 2.4D-03, -2.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.884392 2 Cl pz 140 -1.353664 2 Cl py
132 -1.294951 2 Cl pz 131 0.930275 2 Cl py
138 -0.857059 2 Cl pz 137 0.615669 2 Cl py
52 -0.445195 1 Dy dxz 51 0.319212 1 Dy dxy
31 0.302459 1 Dy pz 25 0.265598 1 Dy pz
Vector 59 Occ=0.000000D+00 E= 3.275506D-01
MO Center= 2.1D+00, -2.0D-03, -3.5D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.883618 2 Cl py 141 1.353273 2 Cl pz
131 -1.294667 2 Cl py 132 -0.930106 2 Cl pz
137 -0.856783 2 Cl py 138 -0.615555 2 Cl pz
51 -0.446969 1 Dy dxy 52 -0.321715 1 Dy dxz
30 0.301275 1 Dy py 24 0.269081 1 Dy py
Vector 60 Occ=0.000000D+00 E= 3.692919D-01
MO Center= 2.2D+00, -9.3D-04, 6.2D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.401318 2 Cl s 129 -4.230548 2 Cl s
121 -2.851971 2 Cl s 148 -2.077065 2 Cl dxx
26 1.955398 1 Dy px 9 1.731968 1 Dy s
151 -1.529953 2 Cl dyy 153 -1.530107 2 Cl dzz
139 1.356958 2 Cl px 23 1.238532 1 Dy px
Vector 61 Occ=0.000000D+00 E= 4.255972D-01
MO Center= 3.2D-01, 7.5D-04, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.572190 2 Cl s 9 -5.129254 1 Dy s
26 -3.595238 1 Dy px 121 -3.253033 2 Cl s
23 -2.448491 1 Dy px 92 2.245821 1 Dy fxxx
139 -2.029550 2 Cl px 97 1.886956 1 Dy fxzz
151 -1.889858 2 Cl dyy 153 -1.892043 2 Cl dzz
Vector 62 Occ=0.000000D+00 E= 4.290972D-01
MO Center= -5.7D-01, 4.0D-03, 2.6D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.673428 1 Dy py 27 2.924058 1 Dy py
98 -2.906874 1 Dy fyyy 100 -2.901274 1 Dy fyzz
93 -2.858784 1 Dy fxxy 25 2.162046 1 Dy pz
99 -2.021554 1 Dy fyyz 83 -1.957325 1 Dy fxxy
88 -1.953401 1 Dy fyyy 90 -1.954260 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.299691D-01
MO Center= -5.7D-01, -4.5D-03, 7.6D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.677279 1 Dy pz 28 2.918732 1 Dy pz
101 -2.932874 1 Dy fzzz 94 -2.860925 1 Dy fxxz
99 -2.821908 1 Dy fyyz 24 -2.167682 1 Dy py
84 -1.957844 1 Dy fxxz 89 -1.962259 1 Dy fyyz
91 -1.951881 1 Dy fzzz 22 1.833599 1 Dy pz
Vector 64 Occ=0.000000D+00 E= 4.310866D-01
MO Center= -5.4D-01, 1.5D-04, -7.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.300804 1 Dy fyyz 101 -0.923590 1 Dy fzzz
24 0.547016 1 Dy py 69 -0.489407 1 Dy fyyz
100 -0.452440 1 Dy fyzz 27 0.431418 1 Dy py
93 -0.431110 1 Dy fxxy 98 -0.423575 1 Dy fyyy
83 -0.293184 1 Dy fxxy 88 -0.291574 1 Dy fyyy
Vector 65 Occ=0.000000D+00 E= 4.317061D-01
MO Center= -5.4D-01, 4.8D-06, -1.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.575956 1 Dy fyzz 98 -0.660813 1 Dy fyyy
70 -0.487649 1 Dy fyzz 122 0.414986 2 Cl s
25 0.338718 1 Dy pz 9 -0.304470 1 Dy s
101 -0.276191 1 Dy fzzz 28 0.266536 1 Dy pz
94 -0.267226 1 Dy fxxz 99 -0.237852 1 Dy fyyz
Vector 66 Occ=0.000000D+00 E= 4.624262D-01
MO Center= -3.0D-01, 6.0D-05, -3.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.788528 1 Dy fxyz 95 1.327131 1 Dy fxyy
97 -1.277892 1 Dy fxzz 66 -0.562885 1 Dy fxyz
152 -0.357066 2 Cl dyz 67 0.263976 1 Dy fxzz
65 -0.261826 1 Dy fxyy 54 -0.231821 1 Dy dyz
86 -0.224552 1 Dy fxyz 151 -0.181976 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.655038D-01
MO Center= -3.1D-01, -1.4D-04, -9.0D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.612824 1 Dy fxyz 97 1.406418 1 Dy fxzz
95 -1.390356 1 Dy fxyy 66 -0.534681 1 Dy fxyz
152 -0.328490 2 Cl dyz 65 0.286524 1 Dy fxyy
67 -0.285759 1 Dy fxzz 86 -0.222484 1 Dy fxyz
54 -0.215829 1 Dy dyz 153 -0.180674 2 Cl dzz
Vector 68 Occ=0.000000D+00 E= 5.718539D-01
MO Center= 5.4D-01, 6.1D-05, 4.8D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.292101 1 Dy s 56 -4.026373 1 Dy dxx
95 3.635150 1 Dy fxyy 97 3.638076 1 Dy fxzz
23 -3.541075 1 Dy px 26 -3.282863 1 Dy px
59 -3.170765 1 Dy dyy 61 -3.170066 1 Dy dzz
53 -2.690553 1 Dy dyy 55 -2.695254 1 Dy dzz
Vector 69 Occ=0.000000D+00 E= 6.002357D-01
MO Center= 1.5D-01, -6.0D-04, 4.6D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.183915 1 Dy fxxy 51 -1.964737 1 Dy dxy
108 1.324508 1 Dy gxyyy 110 1.324892 1 Dy gxyzz
149 0.954913 2 Cl dxy 103 0.913802 1 Dy gxxxy
57 0.840769 1 Dy dxy 140 -0.782697 2 Cl py
100 -0.700081 1 Dy fyzz 98 -0.695783 1 Dy fyyy
Vector 70 Occ=0.000000D+00 E= 6.004453D-01
MO Center= 1.5D-01, 5.3D-04, 1.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.181896 1 Dy fxxz 52 -1.962762 1 Dy dxz
109 1.323221 1 Dy gxyyz 111 1.323369 1 Dy gxzzz
150 0.954401 2 Cl dxz 104 0.912755 1 Dy gxxxz
58 0.840290 1 Dy dxz 141 -0.782483 2 Cl pz
101 -0.701088 1 Dy fzzz 99 -0.696990 1 Dy fyyz
Vector 71 Occ=0.000000D+00 E= 7.582203D-01
MO Center= 1.2D-02, -5.1D-05, -7.8D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.571897 2 Cl s 56 -2.537545 1 Dy dxx
26 -2.457712 1 Dy px 121 -2.383152 2 Cl s
139 -2.307160 2 Cl px 50 2.182635 1 Dy dxx
114 2.093341 1 Dy gyyzz 53 -2.028645 1 Dy dyy
55 -2.017158 1 Dy dzz 151 -1.605152 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 9.207799D-01
MO Center= -7.0D-01, 1.0D-04, -2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 73.458795 1 Dy s 53 -20.981774 1 Dy dyy
55 -20.956834 1 Dy dzz 59 -20.696497 1 Dy dyy
61 -20.698591 1 Dy dzz 56 -20.503149 1 Dy dxx
50 -20.094889 1 Dy dxx 114 10.803047 1 Dy gyyzz
105 10.472582 1 Dy gxxyy 107 10.457011 1 Dy gxxzz
Vector 73 Occ=0.000000D+00 E= 1.035452D+00
MO Center= -5.3D-01, 7.4D-05, 2.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.009854 1 Dy dyz 106 -10.283333 1 Dy gxxyz
113 -10.253983 1 Dy gyyyz 115 -10.252801 1 Dy gyzzz
55 -8.140007 1 Dy dzz 53 8.094410 1 Dy dyy
48 -4.921228 1 Dy dyz 107 4.934371 1 Dy gxxzz
105 -4.880074 1 Dy gxxyy 112 -4.893750 1 Dy gyyyy
Vector 74 Occ=0.000000D+00 E= 1.040447D+00
MO Center= -5.3D-01, -1.5D-05, -4.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.290478 1 Dy dyz 106 -9.852620 1 Dy gxxyz
113 -9.828120 1 Dy gyyyz 115 -9.827142 1 Dy gyzzz
53 -8.534214 1 Dy dyy 55 8.536491 1 Dy dzz
105 5.170295 1 Dy gxxyy 107 -5.154079 1 Dy gxxzz
112 5.144787 1 Dy gyyyy 116 -5.153575 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.120194D+00
MO Center= -4.4D-01, 4.8D-04, 4.4D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.080839 1 Dy dxy 103 -14.559980 1 Dy gxxxy
108 -14.304727 1 Dy gxyyy 110 -14.305741 1 Dy gxyzz
45 -6.979841 1 Dy dxy 57 -2.135476 1 Dy dxy
39 1.372491 1 Dy dxy 52 -0.895926 1 Dy dxz
104 0.541309 1 Dy gxxxz 111 0.535575 1 Dy gxzzz
Vector 76 Occ=0.000000D+00 E= 1.120722D+00
MO Center= -4.4D-01, -7.3D-04, 1.9D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.086033 1 Dy dxz 104 -14.563414 1 Dy gxxxz
109 -14.310887 1 Dy gxyyz 111 -14.309332 1 Dy gxzzz
46 -6.980889 1 Dy dxz 58 -2.135137 1 Dy dxz
40 1.373143 1 Dy dxz 51 0.902674 1 Dy dxy
103 -0.546186 1 Dy gxxxy 108 -0.539798 1 Dy gxyyy
Vector 77 Occ=0.000000D+00 E= 1.274472D+00
MO Center= -2.4D-01, 1.4D-04, -1.1D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 21.788313 1 Dy s 53 -14.908049 1 Dy dyy
55 -14.934724 1 Dy dzz 114 13.280655 1 Dy gyyzz
56 -7.022712 1 Dy dxx 112 6.633981 1 Dy gyyyy
116 6.650000 1 Dy gzzzz 59 -5.411914 1 Dy dyy
61 -5.410134 1 Dy dzz 44 -4.300847 1 Dy dxx
Vector 78 Occ=0.000000D+00 E= 1.425564D+00
MO Center= 5.1D-01, -7.3D-05, 1.2D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.907319 2 Cl s 9 -4.569377 1 Dy s
50 3.360936 1 Dy dxx 23 -3.338227 1 Dy px
151 -2.667671 2 Cl dyy 153 -2.667667 2 Cl dzz
148 -2.621989 2 Cl dxx 102 -2.339901 1 Dy gxxxx
92 1.619956 1 Dy fxxx 85 1.595394 1 Dy fxyy
Vector 79 Occ=0.000000D+00 E= 1.464078D+00
MO Center= -5.3D-01, 6.6D-05, 2.1D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.788708 1 Dy gyyzz 113 2.322784 1 Dy gyyyz
115 -2.251334 1 Dy gyzzz 116 -0.488525 1 Dy gzzzz
112 -0.464137 1 Dy gyyyy 106 -0.204656 1 Dy gxxyz
110 0.156480 1 Dy gxyzz 25 -0.085655 1 Dy pz
105 -0.078989 1 Dy gxxyy 24 0.071402 1 Dy py
Vector 80 Occ=0.000000D+00 E= 1.464090D+00
MO Center= -5.3D-01, 3.7D-05, 2.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.397357 1 Dy gyyzz 115 1.888943 1 Dy gyzzz
113 -1.853452 1 Dy gyyyz 112 -0.604493 1 Dy gyyyy
116 -0.574553 1 Dy gzzzz 9 -0.160270 1 Dy s
107 -0.120462 1 Dy gxxzz 109 -0.107384 1 Dy gxyyz
50 0.094374 1 Dy dxx 24 0.088584 1 Dy py
Vector 81 Occ=0.000000D+00 E= 1.478138D+00
MO Center= -5.1D-01, -1.0D-03, -4.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.551836 1 Dy gxyyz 111 -1.784343 1 Dy gxzzz
110 1.491039 1 Dy gxyzz 106 -1.345308 1 Dy gxxyz
105 -1.179782 1 Dy gxxyy 107 1.182463 1 Dy gxxzz
108 -0.421825 1 Dy gxyyy 115 0.354885 1 Dy gyzzz
116 -0.253898 1 Dy gzzzz 112 0.231838 1 Dy gyyyy
Vector 82 Occ=0.000000D+00 E= 1.478406D+00
MO Center= -5.1D-01, 2.1D-03, -3.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.310679 1 Dy gxyzz 106 -2.371545 1 Dy gxxyz
109 -2.174324 1 Dy gxyyz 108 -1.872914 1 Dy gxyyy
111 0.709054 1 Dy gxzzz 115 0.550140 1 Dy gyzzz
113 0.418435 1 Dy gyyyz 105 -0.287524 1 Dy gxxyy
107 0.262198 1 Dy gxxzz 114 -0.155753 1 Dy gyyzz
Vector 83 Occ=0.000000D+00 E= 1.479509D+00
MO Center= -5.0D-01, -1.1D-03, 4.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.971292 1 Dy gxxyz 110 2.831308 1 Dy gxyzz
107 -1.960805 1 Dy gxxzz 105 1.904866 1 Dy gxxyy
109 1.645019 1 Dy gxyyz 115 -0.848947 1 Dy gyzzz
108 -0.797640 1 Dy gxyyy 113 -0.757008 1 Dy gyyyz
111 -0.690481 1 Dy gxzzz 112 -0.418763 1 Dy gyyyy
Vector 84 Occ=0.000000D+00 E= 1.481204D+00
MO Center= -4.9D-01, -2.8D-04, 1.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.337372 1 Dy gxxyz 105 -2.321516 1 Dy gxxyy
107 2.284121 1 Dy gxxzz 109 -1.051340 1 Dy gxyyz
110 0.946230 1 Dy gxyzz 113 -0.899735 1 Dy gyyyz
115 -0.834127 1 Dy gyzzz 116 -0.480372 1 Dy gzzzz
112 0.439228 1 Dy gyyyy 111 0.423180 1 Dy gxzzz
Vector 85 Occ=0.000000D+00 E= 1.495381D+00
MO Center= -3.1D-01, 3.0D-05, 2.4D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.099915 1 Dy gxxxz 103 2.034057 1 Dy gxxxy
109 1.961005 1 Dy gxyyz 108 -1.743018 1 Dy gxyyy
111 1.683354 1 Dy gxzzz 110 -1.591020 1 Dy gxyzz
144 -0.236867 2 Cl dxz 106 0.230210 1 Dy gxxyz
143 0.229902 2 Cl dxy 9 0.209093 1 Dy s
Vector 86 Occ=0.000000D+00 E= 1.495688D+00
MO Center= -3.1D-01, -2.3D-04, 1.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.090064 1 Dy gxxxy 104 2.035986 1 Dy gxxxz
110 -1.875239 1 Dy gxyzz 111 -1.793914 1 Dy gxzzz
108 -1.723129 1 Dy gxyyy 109 -1.451878 1 Dy gxyyz
143 0.236864 2 Cl dxy 144 0.230275 2 Cl dxz
51 0.224671 1 Dy dxy 52 0.212108 1 Dy dxz
Vector 87 Occ=0.000000D+00 E= 1.557512D+00
MO Center= -9.1D-01, -3.1D-03, 2.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 42.926075 1 Dy s 50 -18.534664 1 Dy dxx
53 -17.220580 1 Dy dyy 55 -17.209101 1 Dy dzz
105 12.512562 1 Dy gxxyy 107 12.504654 1 Dy gxxzz
59 -11.615636 1 Dy dyy 61 -11.616267 1 Dy dzz
114 11.621633 1 Dy gyyzz 56 -11.534434 1 Dy dxx
Vector 88 Occ=0.000000D+00 E= 1.579899D+00
MO Center= -5.4D-01, -1.0D-02, -5.1D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.574569 1 Dy py 25 7.137382 1 Dy pz
93 -4.871189 1 Dy fxxy 98 -4.883522 1 Dy fyyy
100 -4.884540 1 Dy fyzz 83 -4.816347 1 Dy fxxy
88 -4.802732 1 Dy fyyy 90 -4.801055 1 Dy fyzz
94 -3.004040 1 Dy fxxz 99 -3.008340 1 Dy fyyz
Vector 89 Occ=0.000000D+00 E= 1.581230D+00
MO Center= -5.4D-01, 1.4D-02, -2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.570762 1 Dy pz 24 -7.142920 1 Dy py
94 -4.867730 1 Dy fxxz 99 -4.881952 1 Dy fyyz
101 -4.880254 1 Dy fzzz 84 -4.816612 1 Dy fxxz
89 -4.799884 1 Dy fyyz 91 -4.802487 1 Dy fzzz
93 3.004701 1 Dy fxxy 98 3.013154 1 Dy fyyy
Vector 90 Occ=0.000000D+00 E= 1.663368D+00
MO Center= 9.8D-01, -2.0D-04, 9.2D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 33.751229 1 Dy s 50 -13.658484 1 Dy dxx
53 -13.354393 1 Dy dyy 55 -13.344559 1 Dy dzz
122 10.411692 2 Cl s 114 9.457919 1 Dy gyyzz
59 -9.014594 1 Dy dyy 61 -9.015133 1 Dy dzz
56 -8.829276 1 Dy dxx 105 7.300020 1 Dy gxxyy
Vector 91 Occ=0.000000D+00 E= 1.799825D+00
MO Center= 2.1D-01, -7.1D-05, 3.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 35.670208 1 Dy s 50 -17.137066 1 Dy dxx
53 -14.015618 1 Dy dyy 55 -13.991622 1 Dy dzz
105 11.223876 1 Dy gxxyy 107 11.208246 1 Dy gxxzz
59 -9.529501 1 Dy dyy 61 -9.530758 1 Dy dzz
23 9.244216 1 Dy px 114 9.127582 1 Dy gyyzz
Vector 92 Occ=0.000000D+00 E= 2.100103D+00
MO Center= 1.6D+00, -2.9D-04, -1.3D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.901218 2 Cl py 134 1.761083 2 Cl py
83 1.466626 1 Dy fxxy 140 1.211190 2 Cl py
24 -0.688859 1 Dy py 124 -0.691612 2 Cl py
131 -0.592589 2 Cl py 108 -0.503966 1 Dy gxyyy
110 -0.503967 1 Dy gxyzz 98 0.482964 1 Dy fyyy
Vector 93 Occ=0.000000D+00 E= 2.100257D+00
MO Center= 1.6D+00, 2.4D-04, -1.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.906140 2 Cl pz 135 1.765631 2 Cl pz
84 1.453218 1 Dy fxxz 141 1.213562 2 Cl pz
25 -0.690570 1 Dy pz 125 -0.693376 2 Cl pz
132 -0.593730 2 Cl pz 109 -0.497290 1 Dy gxyyz
111 -0.497819 1 Dy gxzzz 99 0.485686 1 Dy fyyz
Vector 94 Occ=0.000000D+00 E= 2.139451D+00
MO Center= 4.5D-01, -1.4D-03, 9.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.880395 1 Dy fxyz 96 -1.448994 1 Dy fxyz
85 1.363811 1 Dy fxyy 87 -1.361722 1 Dy fxzz
66 -0.900005 1 Dy fxyz 146 0.849193 2 Cl dyz
54 0.705553 1 Dy dyz 95 -0.700079 1 Dy fxyy
97 0.671008 1 Dy fxzz 113 -0.544858 1 Dy gyyyz
Vector 95 Occ=0.000000D+00 E= 2.146720D+00
MO Center= 6.1D-01, 1.9D-04, 1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.567148 1 Dy fxyz 85 -1.351501 1 Dy fxyy
87 1.351474 1 Dy fxzz 96 -1.274002 1 Dy fxyz
146 0.871396 2 Cl dyz 66 -0.806241 1 Dy fxyz
54 0.706652 1 Dy dyz 97 -0.672720 1 Dy fxzz
95 0.668706 1 Dy fxyy 113 -0.547343 1 Dy gyyyz
Vector 96 Occ=0.000000D+00 E= 2.159076D+00
MO Center= 5.5D-01, 5.0D-03, -9.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.404001 1 Dy dxy 83 1.987703 1 Dy fxxy
108 -1.594671 1 Dy gxyyy 110 -1.594525 1 Dy gxyzz
103 -1.491014 1 Dy gxxxy 89 -1.443613 1 Dy fyyz
93 -1.043552 1 Dy fxxy 143 -0.936493 2 Cl dxy
137 0.795223 2 Cl py 99 0.750739 1 Dy fyyz
Vector 97 Occ=0.000000D+00 E= 2.160320D+00
MO Center= 7.4D-01, 6.9D-04, -9.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.628116 1 Dy dxz 84 2.172822 1 Dy fxxz
109 -1.748483 1 Dy gxyyz 111 -1.748744 1 Dy gxzzz
104 -1.621027 1 Dy gxxxz 94 -1.143889 1 Dy fxxz
144 -1.032906 2 Cl dxz 138 0.848224 2 Cl pz
135 -0.775872 2 Cl pz 64 -0.696285 1 Dy fxxz
Vector 98 Occ=0.000000D+00 E= 2.162582D+00
MO Center= -2.7D-01, -3.5D-03, 3.5D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.772331 1 Dy fyyz 99 -1.478119 1 Dy fyyz
51 1.204264 1 Dy dxy 83 0.968613 1 Dy fxxy
91 -0.960260 1 Dy fzzz 69 -0.858611 1 Dy fyyz
108 -0.805606 1 Dy gxyyy 110 -0.805376 1 Dy gxyzz
103 -0.737491 1 Dy gxxxy 93 -0.522076 1 Dy fxxy
Vector 99 Occ=0.000000D+00 E= 2.164241D+00
MO Center= -4.7D-01, -7.2D-04, -3.2D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.095521 1 Dy fyzz 100 -1.631210 1 Dy fyzz
88 -0.971775 1 Dy fyyy 70 -0.957373 1 Dy fyzz
80 -0.553004 1 Dy fyzz 98 0.526072 1 Dy fyyy
52 0.523395 1 Dy dxz 50 -0.438544 1 Dy dxx
84 0.432663 1 Dy fxxz 109 -0.351947 1 Dy gxyyz
Vector 100 Occ=0.000000D+00 E= 2.192332D+00
MO Center= -5.2D-01, 2.2D-04, -4.2D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.647968 1 Dy dyz 106 -12.084144 1 Dy gxxyz
113 -12.041682 1 Dy gyyyz 115 -12.040727 1 Dy gyzzz
53 8.385447 1 Dy dyy 55 -8.411154 1 Dy dzz
107 5.848229 1 Dy gxxzz 112 -5.746486 1 Dy gyyyy
116 5.713817 1 Dy gzzzz 105 -5.652996 1 Dy gxxyy
Vector 101 Occ=0.000000D+00 E= 2.197879D+00
MO Center= -5.2D-01, -6.8D-05, -7.9D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.755179 1 Dy dyz 106 -11.479546 1 Dy gxxyz
113 -11.435585 1 Dy gyyyz 115 -11.435552 1 Dy gyzzz
53 -8.804267 1 Dy dyy 55 8.805729 1 Dy dzz
105 6.085461 1 Dy gxxyy 116 -6.022627 1 Dy gzzzz
107 -5.979829 1 Dy gxxzz 112 5.996338 1 Dy gyyyy
Vector 102 Occ=0.000000D+00 E= 2.209015D+00
MO Center= 4.5D-01, -4.7D-04, 3.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.920240 1 Dy dxx 102 -3.430399 1 Dy gxxxx
105 -2.942317 1 Dy gxxyy 107 -2.953907 1 Dy gxxzz
122 2.583733 2 Cl s 114 2.565800 1 Dy gyyzz
23 -2.061310 1 Dy px 95 1.900044 1 Dy fxyy
82 1.886510 1 Dy fxxx 97 1.892117 1 Dy fxzz
Vector 103 Occ=0.000000D+00 E= 2.228380D+00
MO Center= 1.1D+00, -2.0D-04, 1.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.321105 1 Dy fxyz 96 -1.357161 1 Dy fxyz
87 -1.097477 1 Dy fxzz 146 -1.096952 2 Cl dyz
85 1.078638 1 Dy fxyy 106 -0.870530 1 Dy gxxyz
54 0.828060 1 Dy dyz 152 0.740156 2 Cl dyz
66 -0.706778 1 Dy fxyz 97 0.662921 1 Dy fxzz
Vector 104 Occ=0.000000D+00 E= 2.233478D+00
MO Center= 8.8D-01, 8.8D-05, -1.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.363305 1 Dy fxyz 96 -1.361712 1 Dy fxyz
85 -1.262280 1 Dy fxyy 87 1.258333 1 Dy fxzz
146 -0.970280 2 Cl dyz 95 0.734532 1 Dy fxyy
66 -0.723329 1 Dy fxyz 106 -0.726661 1 Dy gxxyz
97 -0.717828 1 Dy fxzz 54 0.668525 1 Dy dyz
Vector 105 Occ=0.000000D+00 E= 2.244697D+00
MO Center= -4.7D-01, -2.1D-04, 3.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.697759 1 Dy dxy 103 -16.700246 1 Dy gxxxy
108 -16.724325 1 Dy gxyyy 110 -16.723607 1 Dy gxyzz
52 -8.279301 1 Dy dxz 104 5.598093 1 Dy gxxxz
109 5.603775 1 Dy gxyyz 111 5.607703 1 Dy gxzzz
45 -4.180401 1 Dy dxy 46 1.400603 1 Dy dxz
Vector 106 Occ=0.000000D+00 E= 2.245181D+00
MO Center= -4.7D-01, -2.7D-04, -3.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.679295 1 Dy dxz 104 -16.688490 1 Dy gxxxz
109 -16.713943 1 Dy gxyyz 111 -16.711542 1 Dy gxzzz
51 8.299522 1 Dy dxy 103 -5.612431 1 Dy gxxxy
108 -5.620004 1 Dy gxyyy 110 -5.619445 1 Dy gxyzz
46 -4.175659 1 Dy dxz 45 -1.405041 1 Dy dxy
Vector 107 Occ=0.000000D+00 E= 2.286529D+00
MO Center= 5.6D-01, 1.2D-04, -5.0D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.417464 1 Dy dxx 102 -9.998185 1 Dy gxxxx
9 -9.671538 1 Dy s 114 6.617224 1 Dy gyyzz
105 -6.475938 1 Dy gxxyy 107 -6.453746 1 Dy gxxzz
116 3.319392 1 Dy gzzzz 112 3.298037 1 Dy gyyyy
122 -3.196521 2 Cl s 8 -2.979784 1 Dy s
Vector 108 Occ=0.000000D+00 E= 2.415820D+00
MO Center= 1.1D+00, -1.9D-04, 2.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.901774 1 Dy dxy 108 -3.734939 1 Dy gxyyy
110 -3.735041 1 Dy gxyzz 103 -2.498489 1 Dy gxxxy
83 -1.794703 1 Dy fxxy 93 1.682008 1 Dy fxxy
143 -1.496634 2 Cl dxy 149 1.360803 2 Cl dxy
45 -1.015079 1 Dy dxy 52 1.001594 1 Dy dxz
Vector 109 Occ=0.000000D+00 E= 2.416259D+00
MO Center= 1.1D+00, 4.0D-04, -1.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.894577 1 Dy dxz 109 -3.730009 1 Dy gxyyz
111 -3.729823 1 Dy gxzzz 104 -2.494732 1 Dy gxxxz
84 -1.801661 1 Dy fxxz 94 1.684820 1 Dy fxxz
144 -1.493846 2 Cl dxz 150 1.359091 2 Cl dxz
46 -1.013363 1 Dy dxz 51 -0.991418 1 Dy dxy
Vector 110 Occ=0.000000D+00 E= 2.496788D+00
MO Center= 8.2D-01, -2.3D-05, 1.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 13.195439 1 Dy dxx 102 -7.878290 1 Dy gxxxx
114 6.975094 1 Dy gyyzz 9 -5.709853 1 Dy s
105 -4.821963 1 Dy gxxyy 107 -4.815027 1 Dy gxxzz
53 -3.917880 1 Dy dyy 55 -3.927553 1 Dy dzz
112 3.484221 1 Dy gyyyy 116 3.490897 1 Dy gzzzz
Vector 111 Occ=0.000000D+00 E= 2.952233D+00
MO Center= 7.8D-01, -4.8D-05, 4.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 14.523289 1 Dy dxx 102 -7.878702 1 Dy gxxxx
114 7.583845 1 Dy gyyzz 105 -6.378757 1 Dy gxxyy
107 -6.379367 1 Dy gxxzz 53 -5.272552 1 Dy dyy
55 -5.271971 1 Dy dzz 23 -4.315442 1 Dy px
8 -3.790684 1 Dy s 112 3.792095 1 Dy gyyyy
Vector 112 Occ=0.000000D+00 E= 3.571262D+00
MO Center= -8.8D-01, -1.3D-04, 1.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 31.640819 1 Dy s 50 -23.247295 1 Dy dxx
105 21.689450 1 Dy gxxyy 107 21.685585 1 Dy gxxzz
114 17.484654 1 Dy gyyzz 53 -16.787864 1 Dy dyy
55 -16.782798 1 Dy dzz 102 12.684326 1 Dy gxxxx
8 -9.128560 1 Dy s 112 8.743620 1 Dy gyyyy
Vector 113 Occ=0.000000D+00 E= 3.908227D+00
MO Center= -5.3D-01, -1.7D-03, -1.1D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.441589 1 Dy py 21 13.266905 1 Dy py
83 -11.513385 1 Dy fxxy 88 -11.515122 1 Dy fyyy
90 -11.512600 1 Dy fyzz 25 9.254168 1 Dy pz
22 8.501331 1 Dy pz 84 -7.377214 1 Dy fxxz
89 -7.385122 1 Dy fyyz 91 -7.376388 1 Dy fzzz
Vector 114 Occ=0.000000D+00 E= 3.910373D+00
MO Center= -5.3D-01, 2.5D-03, -3.9D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.436909 1 Dy pz 22 13.276301 1 Dy pz
84 -11.517298 1 Dy fxxz 89 -11.513256 1 Dy fyyz
91 -11.517063 1 Dy fzzz 24 -9.254088 1 Dy py
21 -8.510234 1 Dy py 83 7.383164 1 Dy fxxy
88 7.381225 1 Dy fyyy 90 7.383384 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 4.010650D+00
MO Center= -1.8D-01, -6.7D-04, 3.9D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.393572 1 Dy px 20 15.395707 1 Dy px
85 -13.995642 1 Dy fxyy 87 -13.994145 1 Dy fxzz
82 -13.875727 1 Dy fxxx 9 11.178307 1 Dy s
50 -9.893560 1 Dy dxx 105 7.184840 1 Dy gxxyy
107 7.183835 1 Dy gxxzz 92 -6.399851 1 Dy fxxx
Vector 116 Occ=0.000000D+00 E= 4.331099D+00
MO Center= 2.0D+00, 3.8D-07, -4.7D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.661586 2 Cl s 121 7.268999 2 Cl s
148 -4.067200 2 Cl dxx 151 -4.015166 2 Cl dyy
153 -4.015161 2 Cl dzz 120 -3.725767 2 Cl s
9 3.675414 1 Dy s 142 -3.204307 2 Cl dxx
145 -3.217919 2 Cl dyy 147 -3.217924 2 Cl dzz
Vector 117 Occ=0.000000D+00 E= 6.982455D+00
MO Center= -5.3D-01, 1.4D-04, 1.5D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.711678 1 Dy fyyz 89 -2.581878 1 Dy fyyz
69 -1.969485 1 Dy fyyz 81 -1.203411 1 Dy fzzz
91 0.854387 1 Dy fzzz 99 0.833528 1 Dy fyyz
71 0.640668 1 Dy fzzz 77 0.463479 1 Dy fxzz
75 -0.459891 1 Dy fxyy 85 0.325261 1 Dy fxyy
Vector 118 Occ=0.000000D+00 E= 6.986830D+00
MO Center= -5.3D-01, -2.1D-04, -7.7D-05, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.344600 1 Dy fyzz 90 -2.335827 1 Dy fyzz
76 -1.938584 1 Dy fxyz 70 -1.776876 1 Dy fyzz
86 1.358055 1 Dy fxyz 78 -1.166032 1 Dy fyyy
66 1.028497 1 Dy fxyz 77 0.887290 1 Dy fxzz
88 0.816717 1 Dy fyyy 100 0.746242 1 Dy fyzz
Vector 119 Occ=0.000000D+00 E= 6.991396D+00
MO Center= -5.3D-01, 9.2D-05, -1.0D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.005781 1 Dy fxyz 86 -2.805477 1 Dy fxyz
66 -2.126064 1 Dy fxyz 75 1.948185 1 Dy fxyy
77 -1.803194 1 Dy fxzz 80 1.617206 1 Dy fyzz
85 -1.349027 1 Dy fxyy 87 1.278270 1 Dy fxzz
90 -1.162815 1 Dy fyzz 65 -1.029877 1 Dy fxyy
Vector 120 Occ=0.000000D+00 E= 7.015146D+00
MO Center= -5.3D-01, -1.7D-04, -1.5D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.117796 1 Dy fxyz 86 -2.879242 1 Dy fxyz
66 -2.189618 1 Dy fxyz 75 -2.174251 1 Dy fxyy
77 2.183957 1 Dy fxzz 85 1.524286 1 Dy fxyy
87 -1.523053 1 Dy fxzz 65 1.156714 1 Dy fxyy
67 -1.160758 1 Dy fxzz 96 0.925695 1 Dy fxyz
Vector 121 Occ=0.000000D+00 E= 7.032600D+00
MO Center= -5.2D-01, 3.1D-04, 1.7D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.612994 1 Dy fxxy 83 -2.639109 1 Dy fxxy
63 -1.907139 1 Dy fxxy 74 1.274464 1 Dy fxxz
84 -0.947744 1 Dy fxxz 78 -0.918067 1 Dy fyyy
93 0.906559 1 Dy fxxy 80 -0.900086 1 Dy fyzz
76 0.714084 1 Dy fxyz 64 -0.674495 1 Dy fxxz
Vector 122 Occ=0.000000D+00 E= 7.036433D+00
MO Center= -5.2D-01, -6.0D-04, 4.2D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.611878 1 Dy fxxz 84 -2.629451 1 Dy fxxz
64 -1.906474 1 Dy fxxz 73 -1.322131 1 Dy fxxy
79 -0.979365 1 Dy fyyz 83 0.943632 1 Dy fxxy
94 0.907187 1 Dy fxxz 81 -0.888972 1 Dy fzzz
63 0.695878 1 Dy fxxy 89 0.661293 1 Dy fyyz
Vector 123 Occ=0.000000D+00 E= 7.097397D+00
MO Center= -5.3D-01, 3.0D-03, -6.0D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.482962 1 Dy dyz 42 -2.983116 1 Dy dyz
106 -2.761496 1 Dy gxxyz 113 -2.761087 1 Dy gyyyz
115 -2.761124 1 Dy gyzzz 53 1.834459 1 Dy dyy
41 -1.579455 1 Dy dyy 48 1.527993 1 Dy dyz
107 1.484053 1 Dy gxxzz 36 1.470752 1 Dy dyz
Vector 124 Occ=0.000000D+00 E= 7.112123D+00
MO Center= -6.7D-01, -1.6D-02, -3.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.293755 1 Dy dzz 114 -2.087518 1 Dy gyyzz
50 -1.850798 1 Dy dxx 116 -1.788684 1 Dy gzzzz
38 1.737018 1 Dy dxx 43 -1.500827 1 Dy dzz
102 1.451763 1 Dy gxxxx 75 1.422005 1 Dy fxyy
77 1.420526 1 Dy fxzz 105 1.227236 1 Dy gxxyy
Vector 125 Occ=0.000000D+00 E= 7.118569D+00
MO Center= -5.5D-01, 1.1D-02, 4.1D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.369840 1 Dy dyz 42 -2.897844 1 Dy dyz
106 -2.672639 1 Dy gxxyz 113 -2.672415 1 Dy gyyyz
115 -2.672432 1 Dy gyzzz 53 -2.055361 1 Dy dyy
112 1.614035 1 Dy gyyyy 41 1.524009 1 Dy dyy
48 1.484746 1 Dy dyz 36 1.429769 1 Dy dyz
Vector 126 Occ=0.000000D+00 E= 7.122017D+00
MO Center= -5.3D-01, 1.3D-02, 1.4D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.565614 1 Dy dxy 39 -3.926337 1 Dy dxy
103 -3.619220 1 Dy gxxxy 108 -3.625851 1 Dy gxyyy
110 -3.625851 1 Dy gxyzz 45 2.013248 1 Dy dxy
33 1.936397 1 Dy dxy 52 1.099739 1 Dy dxz
40 -0.944929 1 Dy dxz 55 -0.926860 1 Dy dzz
Vector 127 Occ=0.000000D+00 E= 7.125633D+00
MO Center= -5.4D-01, -9.3D-03, 3.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.605597 1 Dy dxz 40 -3.963106 1 Dy dxz
104 -3.650704 1 Dy gxxxz 109 -3.658093 1 Dy gxyyz
111 -3.658144 1 Dy gxzzz 46 2.032001 1 Dy dxz
34 1.954883 1 Dy dxz 51 -1.212277 1 Dy dxy
54 -1.185293 1 Dy dyz 39 1.043639 1 Dy dxy
Vector 128 Occ=0.000000D+00 E= 7.203403D+00
MO Center= -3.5D-01, -1.0D-03, -1.0D-03, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.459790 1 Dy s 9 -4.130808 1 Dy s
105 -2.917778 1 Dy gxxyy 107 -2.892898 1 Dy gxxzz
114 -2.781509 1 Dy gyyzz 6 -2.369404 1 Dy s
49 -2.255851 1 Dy dzz 47 -2.241761 1 Dy dyy
53 2.097621 1 Dy dyy 55 2.066339 1 Dy dzz
Vector 129 Occ=0.000000D+00 E= 7.281117D+00
MO Center= -5.4D-01, 5.6D-05, -1.1D-03, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.644099 1 Dy s 9 -12.192754 1 Dy s
105 -11.044034 1 Dy gxxyy 107 -11.034487 1 Dy gxxzz
114 -9.924004 1 Dy gyyzz 50 9.185885 1 Dy dxx
53 7.331171 1 Dy dyy 55 7.319172 1 Dy dzz
102 -5.925461 1 Dy gxxxx 6 -5.704921 1 Dy s
Vector 130 Occ=0.000000D+00 E= 8.255059D+00
MO Center= -7.3D-01, -2.4D-04, 1.7D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.396579 1 Dy s 9 -15.961711 1 Dy s
105 -14.771975 1 Dy gxxyy 107 -14.769273 1 Dy gxxzz
6 -14.522775 1 Dy s 114 -13.794436 1 Dy gyyzz
50 11.327316 1 Dy dxx 53 9.749801 1 Dy dyy
55 9.746453 1 Dy dzz 20 8.375081 1 Dy px
Vector 131 Occ=0.000000D+00 E= 8.448553D+00
MO Center= -5.3D-01, -3.1D-03, -2.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.296857 1 Dy py 22 20.541660 1 Dy pz
83 -17.030078 1 Dy fxxy 88 -17.037178 1 Dy fyyy
90 -17.032974 1 Dy fyzz 18 -11.788883 1 Dy py
24 11.702541 1 Dy py 84 -11.176897 1 Dy fxxz
89 -11.191893 1 Dy fyyz 91 -11.178496 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.452234D+00
MO Center= -5.3D-01, 4.6D-03, -7.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.274769 1 Dy pz 21 -20.550594 1 Dy py
84 -17.018980 1 Dy fxxz 89 -17.016328 1 Dy fyyz
91 -17.022443 1 Dy fzzz 19 -11.775476 1 Dy pz
25 11.689754 1 Dy pz 83 11.183855 1 Dy fxxy
88 11.183248 1 Dy fyyy 90 11.187166 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.534881D+00
MO Center= -3.2D-01, -1.3D-03, 7.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.956580 1 Dy px 82 -20.490271 1 Dy fxxx
85 -20.585224 1 Dy fxyy 87 -20.583039 1 Dy fxzz
23 14.910093 1 Dy px 17 -14.089379 1 Dy px
9 6.391313 1 Dy s 8 -5.439011 1 Dy s
50 -5.444875 1 Dy dxx 105 5.352009 1 Dy gxxyy
Vector 134 Occ=0.000000D+00 E= 1.413925D+01
MO Center= 2.0D+00, -9.9D-08, 4.6D-07, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 5.031541 2 Cl s 122 4.201881 2 Cl s
119 -3.140166 2 Cl s 142 -2.575425 2 Cl dxx
145 -2.575063 2 Cl dyy 147 -2.575063 2 Cl dzz
148 -1.827930 2 Cl dxx 151 -1.832409 2 Cl dyy
153 -1.832409 2 Cl dzz 120 1.382809 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.738030D+01
MO Center= -5.3D-01, 1.2D-03, 8.3D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.482225 1 Dy py 22 21.252227 1 Dy pz
83 -14.933985 1 Dy fxxy 88 -14.933957 1 Dy fyyy
90 -14.934119 1 Dy fyzz 73 -11.598746 1 Dy fxxy
78 -11.599085 1 Dy fyyy 80 -11.598891 1 Dy fyzz
84 -10.081278 1 Dy fxxz 89 -10.080740 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.738727D+01
MO Center= -5.3D-01, -2.1D-03, 3.1D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.294180 1 Dy pz 21 -21.277716 1 Dy py
84 -14.844305 1 Dy fxxz 89 -14.844819 1 Dy fyyz
91 -14.844526 1 Dy fzzz 74 -11.531909 1 Dy fxxz
79 -11.531570 1 Dy fyyz 81 -11.531928 1 Dy fzzz
83 10.093012 1 Dy fxxy 88 10.093238 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.743994D+01
MO Center= -5.7D-01, 8.9D-04, -4.1D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.372549 1 Dy px 82 -18.406627 1 Dy fxxx
85 -18.426396 1 Dy fxyy 87 -18.426555 1 Dy fxzz
72 -14.013402 1 Dy fxxx 75 -14.003251 1 Dy fxyy
77 -14.003048 1 Dy fxzz 23 10.008755 1 Dy px
14 4.492409 1 Dy px 17 3.841784 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.845644D+01
MO Center= -5.0D-01, -4.8D-05, 2.7D-04, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.296470 1 Dy s 8 -22.534222 1 Dy s
5 -21.263908 1 Dy s 9 14.592059 1 Dy s
105 13.355686 1 Dy gxxyy 107 13.355795 1 Dy gxxzz
114 12.405281 1 Dy gyyzz 38 -10.302356 1 Dy dxx
41 -10.215710 1 Dy dyy 43 -10.215312 1 Dy dzz
Vector 139 Occ=0.000000D+00 E= 2.565380D+01
MO Center= 2.1D+00, -3.8D-06, 4.5D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.598340 2 Cl pz 125 2.572994 2 Cl pz
127 -2.255963 2 Cl py 124 -2.233957 2 Cl py
135 -1.826685 2 Cl pz 134 1.585988 2 Cl py
138 0.950903 2 Cl pz 137 -0.825606 2 Cl py
141 -0.465859 2 Cl pz 140 0.404475 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.565389D+01
MO Center= 2.1D+00, 2.7D-06, 2.5D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.598341 2 Cl py 124 2.572996 2 Cl py
128 2.255963 2 Cl pz 125 2.233957 2 Cl pz
134 -1.826689 2 Cl py 135 -1.585989 2 Cl pz
137 0.950908 2 Cl py 138 0.825608 2 Cl pz
140 -0.465862 2 Cl py 141 -0.404475 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.640026D+01
MO Center= 2.0D+00, 7.4D-07, -4.6D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.497569 2 Cl px 126 3.507778 2 Cl px
9 3.198820 1 Dy s 133 -2.609463 2 Cl px
114 1.905349 1 Dy gyyzz 53 -1.843341 1 Dy dyy
55 -1.843346 1 Dy dzz 136 1.568972 2 Cl px
112 0.952674 1 Dy gyyyy 116 0.952677 1 Dy gzzzz
Vector 142 Occ=0.000000D+00 E= 4.819771D+01
MO Center= -5.3D-01, 8.5D-05, 5.8D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 20.571558 1 Dy py 18 15.702148 1 Dy py
22 13.694182 1 Dy pz 73 -13.756526 1 Dy fxxy
78 -13.756522 1 Dy fyyy 80 -13.756448 1 Dy fyzz
19 10.452682 1 Dy pz 83 -9.568091 1 Dy fxxy
88 -9.568271 1 Dy fyyy 90 -9.568314 1 Dy fyzz
Vector 143 Occ=0.000000D+00 E= 4.820556D+01
MO Center= -5.3D-01, -1.4D-04, 2.1D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.484090 1 Dy pz 19 15.637044 1 Dy pz
21 -13.707678 1 Dy py 74 -13.698857 1 Dy fxxz
79 -13.698702 1 Dy fyyz 81 -13.698804 1 Dy fzzz
18 -10.464104 1 Dy py 84 -9.527347 1 Dy fxxz
89 -9.527619 1 Dy fyyz 91 -9.527557 1 Dy fzzz
Vector 144 Occ=0.000000D+00 E= 4.827005D+01
MO Center= -5.3D-01, 5.7D-05, -2.7D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.096978 1 Dy px 17 18.698114 1 Dy px
72 -16.592211 1 Dy fxxx 75 -16.586353 1 Dy fxyy
77 -16.586319 1 Dy fxzz 82 -11.805520 1 Dy fxxx
85 -11.818192 1 Dy fxyy 87 -11.818214 1 Dy fxzz
62 -9.604813 1 Dy fxxx 65 -9.606329 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.181063D+01
MO Center= -5.4D-01, 3.4D-07, -1.6D-06, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.443192 1 Dy s 32 -33.373458 1 Dy dxx
35 -33.384993 1 Dy dyy 37 -33.384982 1 Dy dzz
4 -22.384892 1 Dy s 8 -20.592366 1 Dy s
38 -15.851463 1 Dy dxx 41 -15.784484 1 Dy dyy
43 -15.784501 1 Dy dzz 9 14.380778 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.223458D+02
MO Center= -5.3D-01, -1.4D-05, -1.5D-04, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.672183 1 Dy px 62 16.295344 1 Dy fxxx
65 16.295223 1 Dy fxyy 67 16.295222 1 Dy fxzz
17 -9.585143 1 Dy px 16 -7.723049 1 Dy pz
64 -6.398371 1 Dy fxxz 69 -6.398390 1 Dy fyyz
71 -6.398394 1 Dy fzzz 72 5.714122 1 Dy fxxx
Vector 147 Occ=0.000000D+00 E= 1.223530D+02
MO Center= -5.3D-01, 7.9D-05, 3.5D-05, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.942425 1 Dy py 63 15.693317 1 Dy fxxy
68 15.693284 1 Dy fyyy 70 15.693292 1 Dy fyzz
18 -9.224715 1 Dy py 16 8.497493 1 Dy pz
64 7.039970 1 Dy fxxz 69 7.039909 1 Dy fyyz
71 7.039956 1 Dy fzzz 73 5.512040 1 Dy fxxy
Vector 148 Occ=0.000000D+00 E= 1.223595D+02
MO Center= -5.3D-01, -6.6D-05, 1.2D-04, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.759534 1 Dy pz 64 14.713208 1 Dy fxxz
69 14.713189 1 Dy fyyz 71 14.713175 1 Dy fzzz
15 -9.376757 1 Dy py 19 -8.648173 1 Dy pz
63 -7.768334 1 Dy fxxy 68 -7.768329 1 Dy fyyy
70 -7.768324 1 Dy fyzz 14 6.626402 1 Dy px
Vector 149 Occ=0.000000D+00 E= 1.236464D+02
MO Center= -5.4D-01, 1.3D-06, -4.9D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.135471 1 Dy s 4 -48.759242 1 Dy s
32 -48.000314 1 Dy dxx 35 -48.009613 1 Dy dyy
37 -48.009619 1 Dy dzz 3 34.965982 1 Dy s
5 20.107755 1 Dy s 8 -17.970769 1 Dy s
2 -17.474515 1 Dy s 38 -16.373854 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209146D+02
MO Center= 2.1D+00, 1.6D-09, -9.7D-09, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978612 2 Cl s 119 -1.764099 2 Cl s
117 -1.555192 2 Cl s 121 1.128563 2 Cl s
122 0.944243 2 Cl s 120 0.789346 2 Cl s
142 -0.610488 2 Cl dxx 145 -0.610498 2 Cl dyy
147 -0.610498 2 Cl dzz 148 -0.407539 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.766672D+02
MO Center= -5.3D-01, 3.6D-08, -3.5D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.158301 1 Dy s 3 27.391548 1 Dy s
4 -27.519455 1 Dy s 32 -20.888132 1 Dy dxx
35 -20.890913 1 Dy dyy 37 -20.890912 1 Dy dzz
2 -14.193338 1 Dy s 5 13.882474 1 Dy s
8 -5.870735 1 Dy s 38 -5.889614 1 Dy dxx
Vector 152 Occ=0.000000D+00 E= 6.091249D+02
MO Center= -5.3D-01, 3.4D-10, -2.2D-08, r^2= 9.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.333802 1 Dy s 3 20.157964 1 Dy s
4 -15.588808 1 Dy s 2 -13.073415 1 Dy s
32 -9.753651 1 Dy dxx 35 -9.754382 1 Dy dyy
37 -9.754381 1 Dy dzz 5 8.524151 1 Dy s
7 -2.525371 1 Dy s 38 -2.219500 1 Dy dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017147D+02
MO Center= 2.1D+00, -8.1D-10, 3.0D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653936 2 Cl s 117 0.411636 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.504870D+01
MO Center= -5.3D-01, -2.6D-06, 6.7D-06, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.066245 1 Dy s 5 -0.975611 1 Dy s
3 -0.568618 1 Dy s 6 -0.407068 1 Dy s
2 0.116163 1 Dy s 1 -0.040610 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.078230D+01
MO Center= -5.3D-01, 8.0D-06, -2.4D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.559729 1 Dy py 16 0.423316 1 Dy pz
12 0.244678 1 Dy py 13 0.185064 1 Dy pz
14 -0.131066 1 Dy px 11 -0.057326 1 Dy px
21 -0.040451 1 Dy py 22 -0.030627 1 Dy pz
Vector 4 Occ=1.000000D+00 E=-1.077827D+01
MO Center= -5.3D-01, -4.5D-06, 2.8D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -0.442627 1 Dy pz 15 0.421305 1 Dy py
14 0.369306 1 Dy px 13 -0.193425 1 Dy pz
12 0.184095 1 Dy py 11 0.161474 1 Dy px
22 0.031928 1 Dy pz 21 -0.030353 1 Dy py
20 -0.027321 1 Dy px
Vector 5 Occ=1.000000D+00 E=-1.077064D+01
MO Center= -5.3D-01, -3.8D-06, -8.7D-06, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.596970 1 Dy px 16 0.367082 1 Dy pz
11 0.260815 1 Dy px 13 0.160292 1 Dy pz
15 -0.137821 1 Dy py 12 -0.060172 1 Dy py
20 -0.043752 1 Dy px 22 -0.026270 1 Dy pz
Vector 6 Occ=1.000000D+00 E=-9.626272D+00
MO Center= 2.1D+00, -3.5D-07, 5.6D-07, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612463 2 Cl s 119 0.500883 2 Cl s
118 -0.327316 2 Cl s 117 -0.121786 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.386144D+00
MO Center= 2.1D+00, 1.3D-06, -1.5D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.233758 2 Cl px 126 0.333574 2 Cl px
133 0.052529 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.383416D+00
MO Center= 2.1D+00, -9.8D-07, 1.0D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.870789 2 Cl py 125 -0.874282 2 Cl pz
127 0.235407 2 Cl py 128 -0.236351 2 Cl pz
134 0.036828 2 Cl py 135 -0.036976 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.383391D+00
MO Center= 2.1D+00, 1.8D-08, 2.7D-08, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.874289 2 Cl py 125 0.870794 2 Cl pz
127 0.236353 2 Cl py 128 0.235408 2 Cl pz
134 0.036973 2 Cl py 135 0.036826 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-5.682661D+00
MO Center= -5.3D-01, 9.4D-06, 5.1D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.690408 1 Dy dyz 33 0.642084 1 Dy dxy
34 0.554897 1 Dy dxz 37 -0.362726 1 Dy dzz
35 0.346972 1 Dy dyy 42 -0.258403 1 Dy dyz
39 0.240250 1 Dy dxy 40 0.207563 1 Dy dxz
43 -0.135720 1 Dy dzz 41 0.129933 1 Dy dyy
Vector 11 Occ=1.000000D+00 E=-5.665827D+00
MO Center= -5.3D-01, -5.6D-05, 8.7D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.141021 1 Dy dxz 40 0.428099 1 Dy dxz
33 -0.365603 1 Dy dxy 35 -0.287132 1 Dy dyy
37 0.183788 1 Dy dzz 39 -0.137149 1 Dy dxy
41 -0.107655 1 Dy dyy 32 0.103029 1 Dy dxx
36 0.099532 1 Dy dyz 46 0.096619 1 Dy dxz
Vector 12 Occ=1.000000D+00 E=-5.664811D+00
MO Center= -5.3D-01, 4.6D-05, 2.7D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.060125 1 Dy dxy 36 0.593201 1 Dy dyz
39 0.398067 1 Dy dxy 35 -0.256946 1 Dy dyy
42 0.222845 1 Dy dyz 37 0.194689 1 Dy dzz
41 -0.096536 1 Dy dyy 45 0.089503 1 Dy dxy
34 0.084529 1 Dy dxz 43 0.073173 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.647188D+00
MO Center= -5.3D-01, 4.1D-06, -7.2D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.892443 1 Dy dyz 37 -0.515225 1 Dy dzz
35 0.354826 1 Dy dyy 42 0.337367 1 Dy dyz
43 -0.194620 1 Dy dzz 34 0.182916 1 Dy dxz
33 -0.171782 1 Dy dxy 32 0.160882 1 Dy dxx
41 0.134253 1 Dy dyy 48 0.075239 1 Dy dyz
Vector 14 Occ=1.000000D+00 E=-5.641119D+00
MO Center= -5.3D-01, -1.7D-06, -9.0D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.724831 1 Dy dxx 35 -0.412903 1 Dy dyy
37 -0.310590 1 Dy dzz 38 0.274197 1 Dy dxx
36 -0.248012 1 Dy dyz 34 -0.221259 1 Dy dxz
41 -0.156188 1 Dy dyy 43 -0.117242 1 Dy dzz
42 -0.094214 1 Dy dyz 40 -0.083995 1 Dy dxz
Vector 15 Occ=1.000000D+00 E=-2.241152D+00
MO Center= -5.3D-01, 1.2D-05, -1.1D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731073 1 Dy s 4 -0.438482 1 Dy s
8 -0.409692 1 Dy s 9 -0.330904 1 Dy s
47 -0.192697 1 Dy dyy 49 -0.192541 1 Dy dzz
44 -0.190228 1 Dy dxx 1 0.176753 1 Dy s
50 0.146772 1 Dy dxx 7 -0.143802 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.331453D+00
MO Center= -5.3D-01, -1.5D-03, 1.6D-03, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.642316 1 Dy pz 16 0.439929 1 Dy pz
25 0.411345 1 Dy pz 19 0.219091 1 Dy pz
21 -0.195054 1 Dy py 20 -0.191153 1 Dy px
13 0.151545 1 Dy pz 15 -0.133912 1 Dy py
14 -0.130527 1 Dy px 24 -0.125601 1 Dy py
Vector 17 Occ=1.000000D+00 E=-1.331111D+00
MO Center= -5.3D-01, 1.5D-03, -7.5D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.671427 1 Dy py 15 0.459251 1 Dy py
24 0.428500 1 Dy py 18 0.228842 1 Dy py
22 0.197284 1 Dy pz 12 0.158223 1 Dy py
16 0.134600 1 Dy pz 25 0.125162 1 Dy pz
19 0.067136 1 Dy pz 83 -0.049183 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.325253D+00
MO Center= -5.2D-01, 1.5D-06, -6.2D-04, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.664539 1 Dy px 14 0.454600 1 Dy px
23 0.436415 1 Dy px 17 0.226137 1 Dy px
22 0.191491 1 Dy pz 11 0.156646 1 Dy px
16 0.131373 1 Dy pz 25 0.123218 1 Dy pz
19 0.065137 1 Dy pz 82 -0.053925 1 Dy fxxx
Vector 19 Occ=1.000000D+00 E=-9.570160D-01
MO Center= 1.9D+00, 3.9D-05, -3.6D-04, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.714305 2 Cl s 120 -0.403339 2 Cl s
122 0.323843 2 Cl s 119 -0.224509 2 Cl s
50 0.122420 1 Dy dxx 118 0.109655 2 Cl s
20 -0.090699 1 Dy px 148 0.070837 2 Cl dxx
23 -0.061024 1 Dy px 14 -0.059144 1 Dy px
Vector 20 Occ=1.000000D+00 E=-6.408735D-01
MO Center= -4.9D-01, -3.1D-05, -1.3D-03, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.329544 1 Dy s 70 0.758716 1 Dy fyzz
1 -0.567660 1 Dy s 50 -0.495453 1 Dy dxx
3 0.479920 1 Dy s 55 -0.470819 1 Dy dzz
53 -0.467594 1 Dy dyy 105 0.434307 1 Dy gxxyy
107 0.435204 1 Dy gxxzz 114 0.420863 1 Dy gyyzz
Vector 21 Occ=1.000000D+00 E=-6.123609D-01
MO Center= -5.3D-01, 1.2D-04, -2.5D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.802407 1 Dy fxyz 67 0.964905 1 Dy fxzz
65 -0.959182 1 Dy fxyy 76 0.839975 1 Dy fxyz
86 0.580326 1 Dy fxyz 77 0.449971 1 Dy fxzz
75 -0.446502 1 Dy fxyy 87 0.310804 1 Dy fxzz
85 -0.308646 1 Dy fxyy 96 0.233710 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.238719D-01
MO Center= 1.5D+00, -1.4D-03, 9.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.485875 2 Cl px 50 -0.408949 1 Dy dxx
9 -0.360974 1 Dy s 70 -0.319287 1 Dy fyzz
123 -0.302282 2 Cl px 65 0.277950 1 Dy fxyy
139 0.265618 2 Cl px 67 0.242202 1 Dy fxzz
133 0.224419 2 Cl px 62 -0.178215 1 Dy fxxx
Vector 23 Occ=1.000000D+00 E=-4.919505D-01
MO Center= 1.9D+00, -1.6D-03, 7.6D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.400955 2 Cl pz 137 0.372428 2 Cl py
52 -0.300653 1 Dy dxz 51 0.278477 1 Dy dxy
141 -0.257086 2 Cl pz 125 0.246143 2 Cl pz
140 0.238808 2 Cl py 124 -0.228629 2 Cl py
135 -0.183942 2 Cl pz 134 0.170854 2 Cl py
Vector 24 Occ=1.000000D+00 E=-4.917440D-01
MO Center= 1.9D+00, 1.2D-03, 3.4D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.401243 2 Cl py 138 0.372663 2 Cl pz
51 0.297828 1 Dy dxy 52 0.277405 1 Dy dxz
140 0.257196 2 Cl py 124 -0.246302 2 Cl py
141 0.238863 2 Cl pz 125 -0.228760 2 Cl pz
134 0.184080 2 Cl py 135 0.170969 2 Cl pz
Vector 25 Occ=0.000000D+00 E=-3.851532D-01
MO Center= -3.8D-01, 3.4D-03, -1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -0.863726 1 Dy fyzz 6 0.811276 1 Dy s
55 -0.448498 1 Dy dzz 64 -0.448770 1 Dy fxxz
53 -0.441937 1 Dy dyy 80 -0.421532 1 Dy fyzz
114 0.372815 1 Dy gyyzz 1 -0.353017 1 Dy s
90 -0.305564 1 Dy fyzz 65 0.296734 1 Dy fxyy
Vector 26 Occ=0.000000D+00 E=-3.642791D-01
MO Center= -5.3D-01, -1.7D-03, 4.5D-03, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.935100 1 Dy fxyy 70 0.758390 1 Dy fyzz
67 0.680299 1 Dy fxzz 62 -0.538680 1 Dy fxxx
75 0.453361 1 Dy fxyy 80 0.368212 1 Dy fyzz
64 0.348714 1 Dy fxxz 77 0.329036 1 Dy fxzz
85 0.320379 1 Dy fxyy 66 0.277255 1 Dy fxyz
Vector 27 Occ=0.000000D+00 E=-3.621637D-01
MO Center= -5.3D-01, 1.6D-03, 2.0D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.162734 1 Dy fyyz 63 -1.029661 1 Dy fxxy
79 0.566134 1 Dy fyyz 73 -0.501211 1 Dy fxxy
89 0.413530 1 Dy fyyz 83 -0.368352 1 Dy fxxy
71 -0.363345 1 Dy fzzz 68 0.316625 1 Dy fyyy
66 0.295936 1 Dy fxyz 99 0.224410 1 Dy fyyz
Vector 28 Occ=0.000000D+00 E=-3.432676D-01
MO Center= -5.4D-01, -6.3D-03, 1.3D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.126972 1 Dy fxyz 64 0.964450 1 Dy fxxz
67 -0.700358 1 Dy fxzz 69 -0.636652 1 Dy fyyz
76 0.552622 1 Dy fxyz 65 0.549863 1 Dy fxyy
74 0.471056 1 Dy fxxz 70 -0.439393 1 Dy fyzz
86 0.405913 1 Dy fxyz 84 0.347871 1 Dy fxxz
Vector 29 Occ=0.000000D+00 E=-3.299619D-01
MO Center= -5.5D-01, 1.4D-02, -8.8D-05, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.907884 1 Dy fxxz 63 0.763573 1 Dy fxxy
66 -0.731972 1 Dy fxyz 70 -0.597643 1 Dy fyzz
69 0.524764 1 Dy fyyz 71 -0.477828 1 Dy fzzz
74 0.445576 1 Dy fxxz 73 0.374643 1 Dy fxxy
76 -0.359880 1 Dy fxyz 84 0.331084 1 Dy fxxz
Vector 30 Occ=0.000000D+00 E=-3.216126D-01
MO Center= -5.6D-01, -6.5D-03, -2.1D-02, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.191973 1 Dy fxyz 63 0.898586 1 Dy fxxy
69 0.707406 1 Dy fyyz 67 -0.617108 1 Dy fxzz
76 0.587853 1 Dy fxyz 64 -0.503309 1 Dy fxxz
73 0.442017 1 Dy fxxy 86 0.434992 1 Dy fxyz
65 0.402304 1 Dy fxyy 79 0.348651 1 Dy fyyz
Vector 31 Occ=0.000000D+00 E=-2.760874D-01
MO Center= -5.4D-01, -9.8D-04, 4.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.230024 1 Dy dyz 53 -0.639838 1 Dy dyy
55 0.634257 1 Dy dzz 60 0.460862 1 Dy dyz
113 -0.337081 1 Dy gyyyz 115 -0.336661 1 Dy gyzzz
106 -0.324355 1 Dy gxxyz 36 -0.254638 1 Dy dyz
59 -0.238116 1 Dy dyy 61 0.239079 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-2.737134D-01
MO Center= -5.2D-01, -3.4D-03, 3.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.268238 1 Dy dyz 55 -0.620629 1 Dy dzz
53 0.611213 1 Dy dyy 60 0.484648 1 Dy dyz
113 -0.347621 1 Dy gyyyz 106 -0.345093 1 Dy gxxyz
115 -0.340637 1 Dy gyzzz 36 -0.261977 1 Dy dyz
59 0.236962 1 Dy dyy 61 -0.233619 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.706691D-01
MO Center= -6.2D-01, 5.4D-05, -3.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.521315 1 Dy dxz 51 -0.891298 1 Dy dxy
58 0.587129 1 Dy dxz 104 -0.434323 1 Dy gxxxz
111 -0.428896 1 Dy gxzzz 109 -0.422460 1 Dy gxyyz
57 -0.343960 1 Dy dxy 34 -0.304172 1 Dy dxz
110 0.257025 1 Dy gxyzz 103 0.255049 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.696250D-01
MO Center= -6.2D-01, 1.7D-03, -4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.509023 1 Dy dxy 52 0.879953 1 Dy dxz
57 0.582942 1 Dy dxy 103 -0.429107 1 Dy gxxxy
108 -0.424135 1 Dy gxyyy 110 -0.419490 1 Dy gxyzz
58 0.339910 1 Dy dxz 33 -0.303115 1 Dy dxy
109 -0.257718 1 Dy gxyyz 104 -0.249589 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.552119D-01
MO Center= -7.5D-01, 2.7D-03, 2.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.044037 1 Dy dxx 56 0.502913 1 Dy dxx
122 -0.322387 2 Cl s 102 -0.310626 1 Dy gxxxx
53 -0.305002 1 Dy dyy 9 -0.301706 1 Dy s
55 -0.267202 1 Dy dzz 107 -0.248200 1 Dy gxxzz
105 -0.239907 1 Dy gxxyy 6 -0.229915 1 Dy s
Vector 36 Occ=0.000000D+00 E=-2.425083D-01
MO Center= -1.3D+00, -3.9D-03, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.193130 1 Dy s 6 0.997423 1 Dy s
8 -0.608858 1 Dy s 50 -0.439906 1 Dy dxx
3 0.406758 1 Dy s 4 -0.406701 1 Dy s
1 -0.401106 1 Dy s 55 -0.336790 1 Dy dzz
107 0.332128 1 Dy gxxzz 105 0.326183 1 Dy gxxyy
Vector 37 Occ=0.000000D+00 E=-1.874221D-01
MO Center= -4.4D-01, 8.6D-03, -1.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.517773 1 Dy pz 31 0.509090 1 Dy pz
52 0.402290 1 Dy dxz 27 -0.346244 1 Dy py
30 -0.340415 1 Dy py 51 -0.269240 1 Dy dxy
22 -0.172741 1 Dy pz 104 -0.118149 1 Dy gxxxz
21 0.115530 1 Dy py 16 -0.114407 1 Dy pz
Vector 38 Occ=0.000000D+00 E=-1.859351D-01
MO Center= -4.5D-01, -6.9D-03, 1.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.512025 1 Dy py 30 0.514248 1 Dy py
51 0.399898 1 Dy dxy 28 0.342416 1 Dy pz
31 0.343928 1 Dy pz 52 0.267235 1 Dy dxz
21 -0.172406 1 Dy py 103 -0.117864 1 Dy gxxxy
22 -0.115280 1 Dy pz 15 -0.113888 1 Dy py
Vector 39 Occ=0.000000D+00 E=-1.203616D-01
MO Center= 8.0D-01, -1.4D-04, -1.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.166877 1 Dy px 10 0.848280 1 Dy s
122 -0.607745 2 Cl s 129 -0.536476 2 Cl s
50 0.531864 1 Dy dxx 56 0.364243 1 Dy dxx
26 0.291414 1 Dy px 130 0.243921 2 Cl px
139 0.218128 2 Cl px 55 -0.189899 1 Dy dzz
Vector 40 Occ=0.000000D+00 E=-7.647088D-02
MO Center= -1.8D+00, 7.1D-05, 8.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.391795 1 Dy s 10 -2.166478 1 Dy s
53 -0.658325 1 Dy dyy 55 -0.655402 1 Dy dzz
114 0.506389 1 Dy gyyzz 29 0.498812 1 Dy px
6 0.485565 1 Dy s 50 -0.471417 1 Dy dxx
105 0.433585 1 Dy gxxyy 107 0.431410 1 Dy gxxzz
Vector 41 Occ=0.000000D+00 E=-3.345023D-02
MO Center= 2.1D+00, 2.0D-03, -3.3D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.248489 2 Cl pz 131 -0.816797 2 Cl py
52 -0.725627 1 Dy dxz 28 -0.598958 1 Dy pz
141 -0.480952 2 Cl pz 51 0.474408 1 Dy dxy
27 0.392504 1 Dy py 109 0.316415 1 Dy gxyyz
111 0.317683 1 Dy gxzzz 140 0.314594 2 Cl py
Vector 42 Occ=0.000000D+00 E=-3.309824D-02
MO Center= 2.2D+00, 4.8D-05, -9.8D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.256974 2 Cl py 132 0.822759 2 Cl pz
51 -0.725157 1 Dy dxy 27 -0.582500 1 Dy py
140 -0.483914 2 Cl py 52 -0.474993 1 Dy dxz
28 -0.380568 1 Dy pz 108 0.317370 1 Dy gxyyy
110 0.316176 1 Dy gxyzz 141 -0.316809 2 Cl pz
Vector 43 Occ=0.000000D+00 E=-3.011904D-02
MO Center= 1.8D+00, -8.2D-04, 4.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.213504 2 Cl s 122 -1.684010 2 Cl s
10 -1.570481 1 Dy s 29 -1.534956 1 Dy px
139 -0.513464 2 Cl px 50 -0.482020 1 Dy dxx
55 0.360989 1 Dy dzz 53 0.354706 1 Dy dyy
151 0.268416 2 Cl dyy 153 0.268390 2 Cl dzz
Vector 44 Occ=0.000000D+00 E=-1.785126D-02
MO Center= -9.3D-01, 8.9D-03, -1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.617752 1 Dy pz 31 -1.438826 1 Dy pz
27 -1.089915 1 Dy py 30 0.969522 1 Dy py
132 0.677120 2 Cl pz 52 -0.620052 1 Dy dxz
131 -0.456526 2 Cl py 99 -0.419996 1 Dy fyyz
101 -0.420678 1 Dy fzzz 51 0.417735 1 Dy dxy
Vector 45 Occ=0.000000D+00 E=-1.694049D-02
MO Center= -9.4D-01, -9.3D-03, -5.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.629093 1 Dy py 30 -1.437630 1 Dy py
28 1.097489 1 Dy pz 31 -0.968374 1 Dy pz
131 0.663346 2 Cl py 51 -0.607949 1 Dy dxy
132 0.446605 2 Cl pz 98 -0.426006 1 Dy fyyy
100 -0.426850 1 Dy fyzz 24 0.422456 1 Dy py
Vector 46 Occ=0.000000D+00 E=-7.767489D-03
MO Center= 1.7D+00, -6.9D-04, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.038644 2 Cl s 122 -2.606037 2 Cl s
130 -2.528931 2 Cl px 29 -1.891715 1 Dy px
10 -1.672977 1 Dy s 9 -0.699282 1 Dy s
139 0.540496 2 Cl px 121 0.531621 2 Cl s
151 0.462934 2 Cl dyy 153 0.463015 2 Cl dzz
Vector 47 Occ=0.000000D+00 E= 2.619279D-02
MO Center= 4.7D-01, -6.4D-04, 2.3D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.544625 1 Dy px 9 1.892777 1 Dy s
29 -0.991630 1 Dy px 50 0.967664 1 Dy dxx
129 -0.900193 2 Cl s 130 0.779692 2 Cl px
55 -0.615100 1 Dy dzz 53 -0.605982 1 Dy dyy
92 -0.563366 1 Dy fxxx 95 -0.535046 1 Dy fxyy
Vector 48 Occ=0.000000D+00 E= 5.436043D-02
MO Center= -4.8D-01, 1.9D-04, -2.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.670297 1 Dy dyz 53 -1.965362 1 Dy dyy
55 1.962295 1 Dy dzz 106 -1.760249 1 Dy gxxyz
113 -1.757629 1 Dy gyyyz 115 -1.756691 1 Dy gyzzz
60 -1.437830 1 Dy dyz 105 0.943005 1 Dy gxxyy
107 -0.940579 1 Dy gxxzz 112 0.940955 1 Dy gyyyy
Vector 49 Occ=0.000000D+00 E= 5.556783D-02
MO Center= -4.8D-01, -1.3D-04, -2.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.946410 1 Dy dyz 106 -1.901771 1 Dy gxxyz
113 -1.889366 1 Dy gyyyz 115 -1.885888 1 Dy gyzzz
55 -1.850302 1 Dy dzz 53 1.838175 1 Dy dyy
60 -1.537602 1 Dy dyz 107 0.891695 1 Dy gxxzz
105 -0.885685 1 Dy gxxyy 116 0.885409 1 Dy gzzzz
Vector 50 Occ=0.000000D+00 E= 9.391315D-02
MO Center= -9.9D-02, 5.0D-04, 2.6D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.517938 1 Dy dxz 51 -2.648549 1 Dy dxy
58 -2.165159 1 Dy dxz 104 -2.160083 1 Dy gxxxz
109 -2.131836 1 Dy gxyyz 111 -2.136243 1 Dy gxzzz
57 1.268856 1 Dy dxy 103 1.266384 1 Dy gxxxy
110 1.257819 1 Dy gxyzz 108 1.249328 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 9.438838D-02
MO Center= -1.0D-01, 4.2D-04, 2.9D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.516964 1 Dy dxy 52 2.646196 1 Dy dxz
57 -2.165040 1 Dy dxy 103 -2.160780 1 Dy gxxxy
108 -2.136420 1 Dy gxyyy 110 -2.132281 1 Dy gxyzz
58 -1.268781 1 Dy dxz 104 -1.265776 1 Dy gxxxz
109 -1.257991 1 Dy gxyyz 111 -1.248963 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.528557D-01
MO Center= -4.3D-01, -3.3D-04, -2.1D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.728826 2 Cl s 56 -3.032907 1 Dy dxx
26 -2.777488 1 Dy px 50 2.226094 1 Dy dxx
122 2.220832 2 Cl s 53 -1.940938 1 Dy dyy
55 -1.926457 1 Dy dzz 10 -1.880118 1 Dy s
29 -1.878761 1 Dy px 114 1.745522 1 Dy gyyzz
Vector 53 Occ=0.000000D+00 E= 2.505453D-01
MO Center= -6.5D-02, 5.7D-04, -3.4D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.595321 1 Dy s 56 -5.457404 1 Dy dxx
59 -4.511744 1 Dy dyy 61 -4.509180 1 Dy dzz
129 2.491504 2 Cl s 8 -1.819775 1 Dy s
53 -1.526571 1 Dy dyy 55 -1.533933 1 Dy dzz
26 -1.485452 1 Dy px 130 -1.459964 2 Cl px
Vector 54 Occ=0.000000D+00 E= 2.714955D-01
MO Center= 1.8D+00, 3.4D-03, -1.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.819411 2 Cl s 139 -2.352129 2 Cl px
130 1.790087 2 Cl px 53 1.374776 1 Dy dyy
55 1.372660 1 Dy dzz 114 -1.223342 1 Dy gyyzz
92 -1.140393 1 Dy fxxx 23 1.093745 1 Dy px
129 -1.011268 2 Cl s 10 0.897932 1 Dy s
Vector 55 Occ=0.000000D+00 E= 2.824676D-01
MO Center= 1.3D+00, -1.0D-02, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.289044 1 Dy dxz 94 1.245840 1 Dy fxxz
150 -1.105405 2 Cl dxz 109 -0.803164 1 Dy gxyyz
111 -0.802408 1 Dy gxzzz 104 -0.679678 1 Dy gxxxz
51 -0.663547 1 Dy dxy 93 -0.640570 1 Dy fxxy
58 -0.619856 1 Dy dxz 149 0.569377 2 Cl dxy
Vector 56 Occ=0.000000D+00 E= 2.833315D-01
MO Center= 1.3D+00, 5.8D-03, 2.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.304816 1 Dy dxy 93 1.246649 1 Dy fxxy
149 -1.111224 2 Cl dxy 108 -0.811292 1 Dy gxyyy
110 -0.811940 1 Dy gxyzz 103 -0.687230 1 Dy gxxxy
52 0.670147 1 Dy dxz 94 0.641083 1 Dy fxxz
57 -0.626016 1 Dy dxy 150 -0.570466 2 Cl dxz
Vector 57 Occ=0.000000D+00 E= 2.958562D-01
MO Center= 1.8D+00, 1.4D-04, 7.2D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.990385 2 Cl dyz 96 0.694577 1 Dy fxyz
151 -0.533871 2 Cl dyy 153 0.535071 2 Cl dzz
54 0.378929 1 Dy dyz 95 -0.376824 1 Dy fxyy
97 0.372735 1 Dy fxzz 146 0.239749 2 Cl dyz
60 -0.229256 1 Dy dyz 55 0.208545 1 Dy dzz
Vector 58 Occ=0.000000D+00 E= 2.970990D-01
MO Center= 1.8D+00, -5.8D-05, 2.5D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.075744 2 Cl dyz 96 0.681805 1 Dy fxyz
151 0.501358 2 Cl dyy 153 -0.495645 2 Cl dzz
54 0.418415 1 Dy dyz 97 -0.318505 1 Dy fxzz
95 0.313379 1 Dy fxyy 146 0.260814 2 Cl dyz
60 -0.250035 1 Dy dyz 113 -0.214939 1 Dy gyyyz
Vector 59 Occ=0.000000D+00 E= 3.285737D-01
MO Center= 2.1D+00, 5.1D-04, -1.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.975218 2 Cl pz 132 -1.341689 2 Cl pz
140 -1.259708 2 Cl py 138 -0.897015 2 Cl pz
131 0.855399 2 Cl py 137 0.572078 2 Cl py
52 -0.464737 1 Dy dxz 31 0.340197 1 Dy pz
51 0.295196 1 Dy dxy 109 0.223618 1 Dy gxyyz
Vector 60 Occ=0.000000D+00 E= 3.289429D-01
MO Center= 2.1D+00, -2.8D-04, -8.7D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.976490 2 Cl py 131 -1.340497 2 Cl py
141 1.260144 2 Cl pz 137 -0.897402 2 Cl py
132 -0.854924 2 Cl pz 138 -0.572154 2 Cl pz
51 -0.455677 1 Dy dxy 30 0.341615 1 Dy py
52 -0.291704 1 Dy dxz 31 0.217784 1 Dy pz
Vector 61 Occ=0.000000D+00 E= 3.720034D-01
MO Center= 2.2D+00, -5.0D-04, 2.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.920075 2 Cl s 129 -4.278017 2 Cl s
121 -3.042797 2 Cl s 148 -2.183860 2 Cl dxx
9 1.740036 1 Dy s 26 1.697899 1 Dy px
151 -1.641224 2 Cl dyy 153 -1.641009 2 Cl dzz
10 1.228677 1 Dy s 139 1.208686 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.366284D-01
MO Center= 2.9D-01, 5.8D-04, -2.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.239945 2 Cl s 9 -5.209444 1 Dy s
26 -3.797810 1 Dy px 121 -3.125390 2 Cl s
23 -2.677116 1 Dy px 92 2.388502 1 Dy fxxx
139 -2.094284 2 Cl px 95 2.045099 1 Dy fxyy
97 2.054692 1 Dy fxzz 151 -1.829202 2 Cl dyy
Vector 63 Occ=0.000000D+00 E= 4.535966D-01
MO Center= -5.7D-01, 2.0D-03, -2.7D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.674114 1 Dy pz 94 -2.853519 1 Dy fxxz
99 -2.844362 1 Dy fyyz 101 -2.836800 1 Dy fzzz
28 2.779470 1 Dy pz 24 -2.497692 1 Dy py
100 2.027207 1 Dy fyzz 93 1.940773 1 Dy fxxy
84 -1.925741 1 Dy fxxz 89 -1.927961 1 Dy fyyz
Vector 64 Occ=0.000000D+00 E= 4.551185D-01
MO Center= -5.7D-01, -1.5D-03, -1.1D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.677322 1 Dy py 93 -2.861465 1 Dy fxxy
98 -2.846739 1 Dy fyyy 100 -2.813617 1 Dy fyzz
27 2.777742 1 Dy py 25 2.497931 1 Dy pz
94 -1.942894 1 Dy fxxz 101 -1.948948 1 Dy fzzz
83 -1.927984 1 Dy fxxy 88 -1.931031 1 Dy fyyy
Vector 65 Occ=0.000000D+00 E= 4.779761D-01
MO Center= -5.2D-01, -6.1D-03, -5.0D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.264978 1 Dy fyzz 96 -0.980159 1 Dy fxyz
98 -0.815898 1 Dy fyyy 70 -0.550205 1 Dy fyzz
97 -0.495889 1 Dy fxzz 9 0.440198 1 Dy s
90 -0.308338 1 Dy fyzz 95 0.276558 1 Dy fxyy
66 0.213002 1 Dy fxyz 68 0.182468 1 Dy fyyy
Vector 66 Occ=0.000000D+00 E= 4.803533D-01
MO Center= -3.6D-01, 6.0D-03, 7.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.437445 1 Dy fxyz 95 -1.409089 1 Dy fxyy
97 1.316560 1 Dy fxzz 100 0.773085 1 Dy fyzz
66 -0.531931 1 Dy fxyz 67 -0.299783 1 Dy fxzz
65 0.296375 1 Dy fxyy 152 -0.281291 2 Cl dyz
98 -0.268601 1 Dy fyyy 86 -0.241246 1 Dy fxyz
Vector 67 Occ=0.000000D+00 E= 4.832822D-01
MO Center= -5.4D-01, 4.5D-04, -1.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.484665 1 Dy fyyz 101 -0.773725 1 Dy fzzz
69 -0.601083 1 Dy fyyz 89 -0.282535 1 Dy fyyz
71 0.201560 1 Dy fzzz 79 -0.135532 1 Dy fyyz
91 0.132105 1 Dy fzzz 97 0.105048 1 Dy fxzz
24 -0.102450 1 Dy py 95 -0.097787 1 Dy fxyy
Vector 68 Occ=0.000000D+00 E= 4.966484D-01
MO Center= -3.7D-01, -2.6D-04, -9.2D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.850944 1 Dy fxyz 97 -1.329101 1 Dy fxzz
95 1.307653 1 Dy fxyy 66 -0.706837 1 Dy fxyz
86 -0.357606 1 Dy fxyz 67 0.330123 1 Dy fxzz
65 -0.323867 1 Dy fxyy 152 -0.302548 2 Cl dyz
54 -0.201509 1 Dy dyz 76 -0.170119 1 Dy fxyz
Vector 69 Occ=0.000000D+00 E= 5.919326D-01
MO Center= 5.7D-01, -1.2D-03, 5.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.344874 1 Dy s 56 -4.237434 1 Dy dxx
23 -3.648092 1 Dy px 95 3.625914 1 Dy fxyy
97 3.622373 1 Dy fxzz 59 -3.453419 1 Dy dyy
61 -3.453695 1 Dy dzz 26 -3.145547 1 Dy px
53 -3.008188 1 Dy dyy 55 -3.005810 1 Dy dzz
Vector 70 Occ=0.000000D+00 E= 6.262049D-01
MO Center= 6.5D-02, 9.9D-04, -3.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -1.925210 1 Dy fxxz 52 1.761740 1 Dy dxz
109 -1.195042 1 Dy gxyyz 111 -1.193651 1 Dy gxzzz
93 0.908359 1 Dy fxxy 51 -0.828565 1 Dy dxy
104 -0.822943 1 Dy gxxxz 150 -0.819630 2 Cl dxz
99 0.776429 1 Dy fyyz 101 0.759130 1 Dy fzzz
Vector 71 Occ=0.000000D+00 E= 6.280503D-01
MO Center= 5.8D-02, -5.8D-04, -8.8D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -1.923108 1 Dy fxxy 51 1.767706 1 Dy dxy
108 -1.196891 1 Dy gxyyy 110 -1.198139 1 Dy gxyzz
94 -0.903081 1 Dy fxxz 52 0.832682 1 Dy dxz
103 -0.826561 1 Dy gxxxy 149 -0.817011 2 Cl dxy
100 0.788533 1 Dy fyzz 98 0.766510 1 Dy fyyy
Vector 72 Occ=0.000000D+00 E= 7.837151D-01
MO Center= -2.3D-02, 1.2D-04, -6.3D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.409056 2 Cl s 26 -2.467358 1 Dy px
50 2.438451 1 Dy dxx 121 -2.311260 2 Cl s
139 -2.242366 2 Cl px 56 -2.084177 1 Dy dxx
114 1.856175 1 Dy gyyzz 9 -1.658297 1 Dy s
53 -1.596600 1 Dy dyy 55 -1.598644 1 Dy dzz
Vector 73 Occ=0.000000D+00 E= 9.530473D-01
MO Center= -7.1D-01, 7.3D-05, -2.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 75.937378 1 Dy s 53 -22.450668 1 Dy dyy
55 -22.403049 1 Dy dzz 56 -21.205709 1 Dy dxx
59 -21.296017 1 Dy dyy 61 -21.299785 1 Dy dzz
50 -20.755429 1 Dy dxx 114 11.910802 1 Dy gyyzz
105 11.097853 1 Dy gxxyy 107 11.070092 1 Dy gxxzz
Vector 74 Occ=0.000000D+00 E= 1.083464D+00
MO Center= -5.3D-01, 5.0D-05, -4.6D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.405550 1 Dy dyz 106 -9.929235 1 Dy gxxyz
113 -9.936156 1 Dy gyyyz 115 -9.944276 1 Dy gyzzz
53 -8.797339 1 Dy dyy 55 8.675883 1 Dy dzz
105 5.313224 1 Dy gxxyy 112 5.315995 1 Dy gyyyy
107 -5.262600 1 Dy gxxzz 116 -5.271043 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.085557D+00
MO Center= -5.3D-01, -4.0D-05, -5.6D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.499743 1 Dy dyz 106 -10.568898 1 Dy gxxyz
113 -10.611663 1 Dy gyyyz 115 -10.610505 1 Dy gyzzz
55 -8.382056 1 Dy dzz 53 8.048633 1 Dy dyy
48 -5.039561 1 Dy dyz 107 5.034917 1 Dy gxxzz
116 5.036663 1 Dy gzzzz 112 -4.926111 1 Dy gyyyy
Vector 76 Occ=0.000000D+00 E= 1.156877D+00
MO Center= -4.5D-01, -1.3D-04, 8.0D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.464906 1 Dy dxz 104 -14.819759 1 Dy gxxxz
109 -14.638587 1 Dy gxyyz 111 -14.638483 1 Dy gxzzz
46 -7.057302 1 Dy dxz 51 2.960948 1 Dy dxy
58 -2.117353 1 Dy dxz 110 -1.806145 1 Dy gxyzz
103 -1.789745 1 Dy gxxxy 108 -1.760682 1 Dy gxyyy
Vector 77 Occ=0.000000D+00 E= 1.156981D+00
MO Center= -4.4D-01, -9.5D-05, 3.6D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.460249 1 Dy dxy 103 -14.813918 1 Dy gxxxy
108 -14.640424 1 Dy gxyyy 110 -14.626912 1 Dy gxyzz
45 -7.056381 1 Dy dxy 52 -2.987543 1 Dy dxz
57 -2.116877 1 Dy dxy 104 1.813204 1 Dy gxxxz
109 1.804006 1 Dy gxyyz 111 1.781849 1 Dy gxzzz
Vector 78 Occ=0.000000D+00 E= 1.325095D+00
MO Center= -2.6D-01, 3.3D-04, -1.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.017777 1 Dy s 53 -13.956596 1 Dy dyy
55 -13.935436 1 Dy dzz 114 12.943884 1 Dy gyyzz
112 6.480558 1 Dy gyyyy 116 6.467210 1 Dy gzzzz
56 -5.990663 1 Dy dxx 50 4.851108 1 Dy dxx
102 -4.758038 1 Dy gxxxx 59 -4.359790 1 Dy dyy
Vector 79 Occ=0.000000D+00 E= 1.435079D+00
MO Center= 5.8D-01, -6.9D-06, 2.8D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.197269 2 Cl s 9 -5.205770 1 Dy s
50 3.819102 1 Dy dxx 23 -3.034123 1 Dy px
151 -2.771278 2 Cl dyy 153 -2.771431 2 Cl dzz
148 -2.729782 2 Cl dxx 102 -2.525318 1 Dy gxxxx
59 1.497645 1 Dy dyy 61 1.497646 1 Dy dzz
Vector 80 Occ=0.000000D+00 E= 1.490897D+00
MO Center= -5.2D-01, -2.6D-03, -5.0D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.930499 1 Dy gxyzz 108 -1.913969 1 Dy gxyyy
106 -1.630669 1 Dy gxxyz 113 0.801147 1 Dy gyyyz
105 0.506163 1 Dy gxxyy 109 -0.480399 1 Dy gxyyz
107 -0.462984 1 Dy gxxzz 115 -0.265543 1 Dy gyzzz
114 -0.217963 1 Dy gyyzz 52 0.156428 1 Dy dxz
Vector 81 Occ=0.000000D+00 E= 1.491658D+00
MO Center= -5.2D-01, 4.6D-04, -5.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.549090 1 Dy gxyyz 111 -1.920747 1 Dy gxzzz
107 1.126714 1 Dy gxxzz 105 -1.100067 1 Dy gxxyy
114 -0.987696 1 Dy gyyzz 106 0.890183 1 Dy gxxyz
110 0.823150 1 Dy gxyzz 108 -0.378354 1 Dy gxyyy
112 0.342210 1 Dy gyyyy 113 -0.303175 1 Dy gyyyz
Vector 82 Occ=0.000000D+00 E= 1.492401D+00
MO Center= -5.0D-01, 1.5D-03, 2.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.100305 1 Dy gxxyz 114 2.119523 1 Dy gyyzz
105 -1.805615 1 Dy gxxyy 107 1.800608 1 Dy gxxzz
110 1.504507 1 Dy gxyzz 109 -1.329818 1 Dy gxyyz
115 -0.951906 1 Dy gyzzz 116 -0.643098 1 Dy gzzzz
108 -0.513252 1 Dy gxyyy 113 -0.410969 1 Dy gyyyz
Vector 83 Occ=0.000000D+00 E= 1.493332D+00
MO Center= -5.2D-01, 3.2D-03, 2.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.765699 1 Dy gyzzz 113 -2.378780 1 Dy gyyyz
106 -1.393099 1 Dy gxxyz 109 -1.360262 1 Dy gxyyz
105 -1.159552 1 Dy gxxyy 107 1.160732 1 Dy gxxzz
110 0.930776 1 Dy gxyzz 114 -0.597530 1 Dy gyyzz
111 0.364871 1 Dy gxzzz 108 -0.295977 1 Dy gxyyy
Vector 84 Occ=0.000000D+00 E= 1.494049D+00
MO Center= -5.2D-01, -1.5D-03, 4.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.596670 1 Dy gyyzz 109 2.046850 1 Dy gxyyz
106 -1.471568 1 Dy gxxyz 107 -1.101209 1 Dy gxxzz
105 1.018241 1 Dy gxxyy 115 1.006158 1 Dy gyzzz
112 -0.775427 1 Dy gyyyy 111 -0.714542 1 Dy gxzzz
113 -0.587438 1 Dy gyyyz 116 -0.477866 1 Dy gzzzz
Vector 85 Occ=0.000000D+00 E= 1.496621D+00
MO Center= -5.0D-01, -1.2D-03, 1.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.607560 1 Dy gxxyz 105 2.081077 1 Dy gxxyy
107 -2.009361 1 Dy gxxzz 113 -1.724674 1 Dy gyyyz
110 0.924269 1 Dy gxyzz 114 -0.738655 1 Dy gyyzz
116 0.465121 1 Dy gzzzz 115 0.369996 1 Dy gyzzz
108 -0.257048 1 Dy gxyyy 53 -0.137348 1 Dy dyy
Vector 86 Occ=0.000000D+00 E= 1.509902D+00
MO Center= -3.1D-01, -1.8D-04, -5.3D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.718251 1 Dy gxxxz 111 -1.947057 1 Dy gxzzz
109 -1.739824 1 Dy gxyyz 103 -1.621964 1 Dy gxxxy
108 1.145461 1 Dy gxyyy 110 1.084964 1 Dy gxyzz
144 0.287930 2 Cl dxz 141 -0.243524 2 Cl pz
135 -0.219863 2 Cl pz 138 0.213569 2 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.511748D+00
MO Center= -3.1D-01, 1.3D-04, -3.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.742305 1 Dy gxxxy 108 -1.865671 1 Dy gxyyy
110 -1.831057 1 Dy gxyzz 104 1.641393 1 Dy gxxxz
109 -1.490399 1 Dy gxyyz 111 -0.985433 1 Dy gxzzz
143 0.287435 2 Cl dxy 140 -0.242777 2 Cl py
134 -0.219908 2 Cl py 137 0.213593 2 Cl py
Vector 88 Occ=0.000000D+00 E= 1.588626D+00
MO Center= -7.6D-01, -1.8D-03, 1.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 36.930315 1 Dy s 50 -16.179799 1 Dy dxx
53 -15.232519 1 Dy dyy 55 -15.226189 1 Dy dzz
105 11.499016 1 Dy gxxyy 107 11.492351 1 Dy gxxzz
114 10.454701 1 Dy gyyzz 23 -10.237815 1 Dy px
56 -9.959247 1 Dy dxx 59 -9.978914 1 Dy dyy
Vector 89 Occ=0.000000D+00 E= 1.618920D+00
MO Center= -5.4D-01, 6.4D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.181890 1 Dy pz 24 -7.891503 1 Dy py
94 -4.685794 1 Dy fxxz 99 -4.684859 1 Dy fyyz
101 -4.686131 1 Dy fzzz 84 -4.659667 1 Dy fxxz
89 -4.668494 1 Dy fyyz 91 -4.666814 1 Dy fzzz
93 3.307296 1 Dy fxxy 98 3.305517 1 Dy fyyy
Vector 90 Occ=0.000000D+00 E= 1.620517D+00
MO Center= -5.4D-01, -4.8D-03, -4.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.181247 1 Dy py 25 7.888251 1 Dy pz
93 -4.686691 1 Dy fxxy 98 -4.686425 1 Dy fyyy
100 -4.684195 1 Dy fyzz 83 -4.658000 1 Dy fxxy
88 -4.666111 1 Dy fyyy 90 -4.669305 1 Dy fyzz
94 -3.306088 1 Dy fxxz 99 -3.305768 1 Dy fyyz
Vector 91 Occ=0.000000D+00 E= 1.679131D+00
MO Center= 8.2D-01, 1.6D-04, -1.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.743622 1 Dy s 50 -14.232273 1 Dy dxx
53 -13.983367 1 Dy dyy 55 -13.978745 1 Dy dzz
114 10.047583 1 Dy gyyzz 122 9.889312 2 Cl s
59 -9.278930 1 Dy dyy 61 -9.279278 1 Dy dzz
56 -9.127249 1 Dy dxx 105 7.848450 1 Dy gxxyy
Vector 92 Occ=0.000000D+00 E= 1.839293D+00
MO Center= 1.9D-01, -1.5D-04, -3.1D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 38.004089 1 Dy s 50 -18.833461 1 Dy dxx
53 -14.852873 1 Dy dyy 55 -14.849243 1 Dy dzz
105 12.155614 1 Dy gxxyy 107 12.154351 1 Dy gxxzz
59 -10.156167 1 Dy dyy 61 -10.156453 1 Dy dzz
114 9.706767 1 Dy gyyzz 56 -9.387510 1 Dy dxx
Vector 93 Occ=0.000000D+00 E= 2.107578D+00
MO Center= 1.9D+00, 1.0D-03, -7.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.857471 2 Cl pz 135 1.719245 2 Cl pz
141 1.155242 2 Cl pz 137 0.923709 2 Cl py
134 -0.854974 2 Cl py 84 0.792851 1 Dy fxxz
25 -0.712079 1 Dy pz 125 -0.674130 2 Cl pz
140 -0.574336 2 Cl py 132 -0.563329 2 Cl pz
Vector 94 Occ=0.000000D+00 E= 2.107874D+00
MO Center= 1.9D+00, -5.5D-04, 2.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.859522 2 Cl py 134 1.721049 2 Cl py
140 1.156072 2 Cl py 138 -0.923637 2 Cl pz
135 0.854852 2 Cl pz 83 0.781600 1 Dy fxxy
24 -0.715060 1 Dy py 124 -0.674801 2 Cl py
103 0.571805 1 Dy gxxxy 141 0.574387 2 Cl pz
Vector 95 Occ=0.000000D+00 E= 2.163987D+00
MO Center= 1.2D+00, -1.7D-03, -2.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.982027 1 Dy fxyz 85 -1.066478 1 Dy fxyy
87 1.058661 1 Dy fxzz 146 1.059506 2 Cl dyz
96 -0.932146 1 Dy fxyz 152 -0.653462 2 Cl dyz
66 -0.635394 1 Dy fxyz 145 -0.567966 2 Cl dyy
147 0.568049 2 Cl dzz 97 -0.501422 1 Dy fxzz
Vector 96 Occ=0.000000D+00 E= 2.174243D+00
MO Center= 1.6D+00, 6.7D-05, 4.2D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.561405 1 Dy fxyz 146 1.257240 2 Cl dyz
152 -0.787342 2 Cl dyz 85 0.728292 1 Dy fxyy
87 -0.729481 1 Dy fxzz 96 -0.677409 1 Dy fxyz
145 0.586333 2 Cl dyy 147 -0.587456 2 Cl dzz
66 -0.520911 1 Dy fxyz 153 0.371490 2 Cl dzz
Vector 97 Occ=0.000000D+00 E= 2.206516D+00
MO Center= 8.3D-01, 1.0D-03, 6.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.147190 1 Dy dxz 84 2.148318 1 Dy fxxz
109 -1.570157 1 Dy gxyyz 111 -1.570058 1 Dy gxzzz
144 -1.278595 2 Cl dxz 104 -1.055588 1 Dy gxxxz
94 -0.832280 1 Dy fxxz 150 0.810261 2 Cl dxz
64 -0.691089 1 Dy fxxz 90 0.643412 1 Dy fyzz
Vector 98 Occ=0.000000D+00 E= 2.208852D+00
MO Center= 8.8D-01, -1.9D-03, -2.0D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.170308 1 Dy fxxy 51 2.127868 1 Dy dxy
108 -1.565024 1 Dy gxyyy 110 -1.564965 1 Dy gxyzz
143 -1.308985 2 Cl dxy 103 -1.026012 1 Dy gxxxy
149 0.833294 2 Cl dxy 93 -0.820175 1 Dy fxxy
63 -0.697523 1 Dy fxxy 84 0.493560 1 Dy fxxz
Vector 99 Occ=0.000000D+00 E= 2.242720D+00
MO Center= -2.8D-01, 6.0D-04, -1.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.842850 1 Dy fyzz 100 -1.476231 1 Dy fyzz
50 1.367354 1 Dy dxx 122 1.106665 2 Cl s
88 -0.950701 1 Dy fyyy 70 -0.906810 1 Dy fyzz
23 -0.819389 1 Dy px 114 0.812248 1 Dy gyyzz
102 -0.806140 1 Dy gxxxx 107 -0.786119 1 Dy gxxzz
Vector 100 Occ=0.000000D+00 E= 2.245821D+00
MO Center= -5.2D-01, 1.4D-03, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.338440 1 Dy dyz 106 -11.198416 1 Dy gxxyz
113 -11.174340 1 Dy gyyyz 115 -11.178377 1 Dy gyzzz
53 -8.713752 1 Dy dyy 55 8.725656 1 Dy dzz
107 -5.992441 1 Dy gxxzz 105 5.959995 1 Dy gxxyy
112 5.973101 1 Dy gyyyy 116 -5.956515 1 Dy gzzzz
Vector 101 Occ=0.000000D+00 E= 2.249110D+00
MO Center= -5.2D-01, -3.0D-04, -1.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.416632 1 Dy dyz 106 -11.934557 1 Dy gxxyz
113 -11.919003 1 Dy gyyyz 115 -11.914721 1 Dy gyzzz
53 8.166432 1 Dy dyy 55 -8.165116 1 Dy dzz
105 -5.627236 1 Dy gxxyy 116 5.609305 1 Dy gzzzz
107 5.564182 1 Dy gxxzz 112 -5.565011 1 Dy gyyyy
Vector 102 Occ=0.000000D+00 E= 2.252378D+00
MO Center= 8.5D-01, -2.3D-03, 2.3D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.074553 2 Cl s 50 2.152045 1 Dy dxx
23 -2.016029 1 Dy px 95 1.678970 1 Dy fxyy
82 1.611992 1 Dy fxxx 105 -1.601166 1 Dy gxxyy
136 1.467113 2 Cl px 139 -1.474129 2 Cl px
107 -1.434850 1 Dy gxxzz 26 -1.389317 1 Dy px
Vector 103 Occ=0.000000D+00 E= 2.255385D+00
MO Center= 1.3D-01, -3.9D-04, 8.2D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.443969 1 Dy fxyz 89 -1.490369 1 Dy fyyz
96 -1.358543 1 Dy fxyz 87 1.326515 1 Dy fxzz
85 -1.290171 1 Dy fxyy 97 -0.966257 1 Dy fxzz
99 0.774622 1 Dy fyyz 66 -0.760192 1 Dy fxyz
146 -0.640689 2 Cl dyz 91 0.515353 1 Dy fzzz
Vector 104 Occ=0.000000D+00 E= 2.256479D+00
MO Center= -3.2D-01, 3.6D-03, -2.9D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.724730 1 Dy fyyz 99 -1.420734 1 Dy fyyz
86 1.334002 1 Dy fxyz 91 -0.906450 1 Dy fzzz
69 -0.881601 1 Dy fyyz 85 -0.790971 1 Dy fxyy
87 0.788485 1 Dy fxzz 96 -0.740363 1 Dy fxyz
79 -0.566287 1 Dy fyyz 101 0.466521 1 Dy fzzz
Vector 105 Occ=0.000000D+00 E= 2.280896D+00
MO Center= -4.9D-01, -2.4D-04, 1.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 23.995397 1 Dy dxz 104 -16.243856 1 Dy gxxxz
109 -16.297120 1 Dy gxyyz 111 -16.295058 1 Dy gxzzz
51 -8.879289 1 Dy dxy 103 6.011560 1 Dy gxxxy
108 6.033329 1 Dy gxyyy 110 6.020791 1 Dy gxyzz
46 -3.953781 1 Dy dxz 45 1.461724 1 Dy dxy
Vector 106 Occ=0.000000D+00 E= 2.281191D+00
MO Center= -4.9D-01, 1.2D-03, 3.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.995194 1 Dy dxy 103 -16.240567 1 Dy gxxxy
108 -16.295595 1 Dy gxyyy 110 -16.297231 1 Dy gxyzz
52 8.870594 1 Dy dxz 104 -6.003401 1 Dy gxxxz
109 -6.024037 1 Dy gxyyz 111 -6.024107 1 Dy gxzzz
45 -3.956898 1 Dy dxy 46 -1.464075 1 Dy dxz
Vector 107 Occ=0.000000D+00 E= 2.285413D+00
MO Center= -6.0D-02, -1.2D-04, -2.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.418502 1 Dy fxyz 96 -1.845350 1 Dy fxyz
85 1.573932 1 Dy fxyy 87 -1.579165 1 Dy fxzz
66 -1.094941 1 Dy fxyz 97 0.860199 1 Dy fxzz
95 -0.841871 1 Dy fxyy 76 -0.702283 1 Dy fxyz
146 -0.598477 2 Cl dyz 67 0.509048 1 Dy fxzz
Vector 108 Occ=0.000000D+00 E= 2.321582D+00
MO Center= 1.3D-01, -3.9D-04, 6.6D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 18.077480 1 Dy dxx 102 -10.402137 1 Dy gxxxx
9 -9.175258 1 Dy s 107 -7.069902 1 Dy gxxzz
105 -7.022219 1 Dy gxxyy 114 6.854932 1 Dy gyyzz
112 3.453111 1 Dy gyyyy 116 3.401872 1 Dy gzzzz
53 -3.183792 1 Dy dyy 55 -3.109769 1 Dy dzz
Vector 109 Occ=0.000000D+00 E= 2.454064D+00
MO Center= 6.7D-01, -2.4D-03, 5.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.593682 1 Dy dxz 109 -3.499456 1 Dy gxyyz
111 -3.499548 1 Dy gxzzz 104 -2.377104 1 Dy gxxxz
84 -2.204565 1 Dy fxxz 94 1.761544 1 Dy fxxz
51 -1.336340 1 Dy dxy 144 -1.272020 2 Cl dxz
150 1.210557 2 Cl dxz 108 1.018891 1 Dy gxyyy
Vector 110 Occ=0.000000D+00 E= 2.455493D+00
MO Center= 6.6D-01, 5.6D-04, 5.8D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.592681 1 Dy dxy 108 -3.498553 1 Dy gxyyy
110 -3.498473 1 Dy gxyzz 103 -2.378023 1 Dy gxxxy
83 -2.219168 1 Dy fxxy 93 1.764698 1 Dy fxxy
52 1.359135 1 Dy dxz 143 -1.265972 2 Cl dxy
149 1.206865 2 Cl dxy 109 -1.035936 1 Dy gxyyz
Vector 111 Occ=0.000000D+00 E= 2.526975D+00
MO Center= 7.0D-01, 3.5D-04, -1.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 13.197342 1 Dy dxx 102 -7.911440 1 Dy gxxxx
114 6.642777 1 Dy gyyzz 9 -6.294832 1 Dy s
105 -4.881502 1 Dy gxxyy 107 -4.894452 1 Dy gxxzz
53 -3.591780 1 Dy dyy 55 -3.571833 1 Dy dzz
112 3.328265 1 Dy gyyyy 116 3.314552 1 Dy gzzzz
Vector 112 Occ=0.000000D+00 E= 2.978304D+00
MO Center= 7.0D-01, 2.5D-04, -8.2D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 14.737502 1 Dy dxx 102 -7.984065 1 Dy gxxxx
114 7.311899 1 Dy gyyzz 105 -6.612847 1 Dy gxxyy
107 -6.615862 1 Dy gxxzz 53 -5.000085 1 Dy dyy
55 -4.995171 1 Dy dzz 23 -4.223467 1 Dy px
8 -3.711766 1 Dy s 112 3.657778 1 Dy gyyyy
Vector 113 Occ=0.000000D+00 E= 3.660662D+00
MO Center= -9.0D-01, -7.2D-05, 1.4D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 30.810292 1 Dy s 50 -22.386702 1 Dy dxx
105 21.344382 1 Dy gxxyy 107 21.339206 1 Dy gxxzz
114 17.612144 1 Dy gyyzz 53 -16.633663 1 Dy dyy
55 -16.626363 1 Dy dzz 102 12.308422 1 Dy gxxxx
8 -9.851790 1 Dy s 112 8.808106 1 Dy gyyyy
Vector 114 Occ=0.000000D+00 E= 3.961658D+00
MO Center= -5.3D-01, 2.0D-03, -2.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.625921 1 Dy pz 22 12.756160 1 Dy pz
84 -10.964554 1 Dy fxxz 89 -10.966553 1 Dy fyyz
91 -10.963703 1 Dy fzzz 24 -10.371378 1 Dy py
21 -9.707748 1 Dy py 83 8.344645 1 Dy fxxy
88 8.346701 1 Dy fyyy 90 8.339886 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.962664D+00
MO Center= -5.3D-01, -1.6D-03, -1.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.626776 1 Dy py 21 12.744965 1 Dy py
83 -10.960536 1 Dy fxxy 88 -10.959321 1 Dy fyyy
90 -10.962676 1 Dy fyzz 25 10.370555 1 Dy pz
22 9.701065 1 Dy pz 84 -8.342468 1 Dy fxxz
89 -8.339746 1 Dy fyyz 91 -8.342375 1 Dy fzzz
Vector 116 Occ=0.000000D+00 E= 4.058812D+00
MO Center= -1.5D-01, -3.7D-04, 2.6D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.298120 1 Dy px 20 15.623551 1 Dy px
85 -14.062902 1 Dy fxyy 87 -14.062205 1 Dy fxzz
82 -13.923966 1 Dy fxxx 9 11.758072 1 Dy s
50 -10.295044 1 Dy dxx 105 7.644336 1 Dy gxxyy
107 7.643276 1 Dy gxxzz 92 -6.363569 1 Dy fxxx
Vector 117 Occ=0.000000D+00 E= 4.332932D+00
MO Center= 2.0D+00, 1.2D-06, -6.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.659419 2 Cl s 121 7.259360 2 Cl s
148 -4.063448 2 Cl dxx 151 -4.012729 2 Cl dyy
153 -4.012727 2 Cl dzz 120 -3.722214 2 Cl s
9 3.674736 1 Dy s 142 -3.202259 2 Cl dxx
145 -3.214225 2 Cl dyy 147 -3.214229 2 Cl dzz
Vector 118 Occ=0.000000D+00 E= 7.097456D+00
MO Center= -5.3D-01, 2.7D-04, -2.3D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.151372 1 Dy fxyz 86 -2.884995 1 Dy fxyz
66 -2.223497 1 Dy fxyz 75 -2.221729 1 Dy fxyy
77 2.227826 1 Dy fxzz 85 1.559050 1 Dy fxyy
87 -1.533166 1 Dy fxzz 65 1.191801 1 Dy fxyy
67 -1.191362 1 Dy fxzz 96 0.926463 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.129224D+00
MO Center= -5.3D-01, -4.1D-04, 1.2D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.629762 1 Dy fyzz 90 -2.528325 1 Dy fyzz
70 -1.961371 1 Dy fyzz 78 -1.180601 1 Dy fyyy
74 0.901116 1 Dy fxxz 88 0.802626 1 Dy fyyy
100 0.801516 1 Dy fyzz 68 0.635980 1 Dy fyyy
84 -0.564287 1 Dy fxxz 64 -0.469164 1 Dy fxxz
Vector 120 Occ=0.000000D+00 E= 7.156134D+00
MO Center= -5.3D-01, 5.2D-04, 1.5D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.616775 1 Dy fyyz 89 -2.500719 1 Dy fyyz
69 -1.961823 1 Dy fyyz 81 -1.184796 1 Dy fzzz
73 -0.974779 1 Dy fxxy 91 0.818057 1 Dy fzzz
99 0.798390 1 Dy fyyz 71 0.642549 1 Dy fzzz
83 0.644761 1 Dy fxxy 63 0.514638 1 Dy fxxy
Vector 121 Occ=0.000000D+00 E= 7.172946D+00
MO Center= -5.3D-01, -3.7D-04, 5.9D-04, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.314975 1 Dy fxyz 86 -2.983005 1 Dy fxyz
66 -2.343113 1 Dy fxyz 75 2.096203 1 Dy fxyy
77 -1.979047 1 Dy fxzz 85 -1.425861 1 Dy fxyy
87 1.391382 1 Dy fxzz 65 -1.133222 1 Dy fxyy
67 1.079812 1 Dy fxzz 96 0.956481 1 Dy fxyz
Vector 122 Occ=0.000000D+00 E= 7.211700D+00
MO Center= -5.2D-01, -3.0D-03, -8.4D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.675409 1 Dy fxxz 84 -2.605413 1 Dy fxxz
64 -1.978264 1 Dy fxxz 80 -0.982789 1 Dy fyzz
81 -0.976720 1 Dy fzzz 94 0.913631 1 Dy fxxz
76 -0.790983 1 Dy fxyz 79 -0.757999 1 Dy fyyz
90 0.691596 1 Dy fyzz 91 0.687251 1 Dy fzzz
Vector 123 Occ=0.000000D+00 E= 7.215643D+00
MO Center= -5.2D-01, 7.3D-03, 1.3D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.675914 1 Dy fxxy 83 -2.609269 1 Dy fxxy
63 -1.980529 1 Dy fxxy 78 -0.990093 1 Dy fyyy
79 0.988455 1 Dy fyyz 93 0.912704 1 Dy fxxy
80 -0.721505 1 Dy fyzz 88 0.692187 1 Dy fyyy
76 0.675365 1 Dy fxyz 89 -0.671959 1 Dy fyyz
Vector 124 Occ=0.000000D+00 E= 7.245791D+00
MO Center= -5.3D-01, 1.1D-03, -2.7D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.779022 1 Dy dyz 42 -2.449153 1 Dy dyz
106 -2.208410 1 Dy gxxyz 113 -2.209295 1 Dy gyyyz
115 -2.209296 1 Dy gyzzz 51 -2.184728 1 Dy dxy
39 1.928946 1 Dy dxy 52 -1.751294 1 Dy dxz
103 1.735155 1 Dy gxxxy 108 1.740573 1 Dy gxyyy
Vector 125 Occ=0.000000D+00 E= 7.256737D+00
MO Center= -5.4D-01, 5.6D-03, 1.2D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.858758 1 Dy dxz 51 2.774191 1 Dy dxy
40 -2.532829 1 Dy dxz 39 -2.454575 1 Dy dxy
104 -2.272138 1 Dy gxxxz 109 -2.277976 1 Dy gxyyz
111 -2.277753 1 Dy gxzzz 103 -2.203601 1 Dy gxxxy
108 -2.210885 1 Dy gxyyy 110 -2.210758 1 Dy gxyzz
Vector 126 Occ=0.000000D+00 E= 7.257247D+00
MO Center= -5.4D-01, -6.0D-03, 3.7D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -3.397209 1 Dy dxz 51 3.337839 1 Dy dxy
40 3.011803 1 Dy dxz 39 -2.957794 1 Dy dxy
104 2.700480 1 Dy gxxxz 109 2.706740 1 Dy gxyyz
111 2.706875 1 Dy gxzzz 103 -2.652804 1 Dy gxxxy
108 -2.659668 1 Dy gxyyy 110 -2.659728 1 Dy gxyzz
Vector 127 Occ=0.000000D+00 E= 7.262947D+00
MO Center= -5.3D-01, -2.4D-03, 1.8D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.516649 1 Dy dyz 42 -3.111753 1 Dy dyz
106 -2.795754 1 Dy gxxyz 113 -2.796924 1 Dy gyyyz
115 -2.796850 1 Dy gyzzz 55 -1.743046 1 Dy dzz
48 1.595992 1 Dy dyz 36 1.547054 1 Dy dyz
43 1.499957 1 Dy dzz 53 1.464538 1 Dy dyy
Vector 128 Occ=0.000000D+00 E= 7.269783D+00
MO Center= -7.1D-01, -5.4D-03, -5.5D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.369950 1 Dy dxx 77 -1.815899 1 Dy fxzz
114 1.802644 1 Dy gyyzz 102 -1.772983 1 Dy gxxxx
38 -1.679171 1 Dy dxx 75 -1.660714 1 Dy fxyy
87 1.345035 1 Dy fxzz 85 1.238519 1 Dy fxyy
53 -1.194025 1 Dy dyy 72 1.155063 1 Dy fxxx
Vector 129 Occ=0.000000D+00 E= 7.368325D+00
MO Center= -3.2D-01, 2.7D-03, -3.2D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.916163 1 Dy s 38 -1.732719 1 Dy dxx
77 1.723114 1 Dy fxzz 75 1.657740 1 Dy fxyy
87 -1.357788 1 Dy fxzz 85 -1.313234 1 Dy fxyy
49 -1.244796 1 Dy dzz 47 -1.238586 1 Dy dyy
43 1.218913 1 Dy dzz 41 1.206820 1 Dy dyy
Vector 130 Occ=0.000000D+00 E= 8.029825D+00
MO Center= -6.9D-01, 2.4D-05, 2.6D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 26.067688 1 Dy s 9 -20.443940 1 Dy s
105 -18.673165 1 Dy gxxyy 107 -18.670154 1 Dy gxxzz
114 -17.229886 1 Dy gyyzz 6 -15.820485 1 Dy s
50 14.667222 1 Dy dxx 53 12.337339 1 Dy dyy
55 12.333638 1 Dy dzz 102 -9.990406 1 Dy gxxxx
Vector 131 Occ=0.000000D+00 E= 8.529498D+00
MO Center= -5.3D-01, -8.1D-04, -1.3D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 34.838408 1 Dy py 83 -18.917004 1 Dy fxxy
88 -18.916723 1 Dy fyyy 90 -18.918508 1 Dy fyzz
22 13.928257 1 Dy pz 18 -13.029118 1 Dy py
24 12.939430 1 Dy py 84 -7.564050 1 Dy fxxz
89 -7.559528 1 Dy fyyz 91 -7.564389 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.530025D+00
MO Center= -5.3D-01, 1.2D-03, -2.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 34.830362 1 Dy pz 84 -18.910797 1 Dy fxxz
89 -18.913468 1 Dy fyyz 91 -18.910699 1 Dy fzzz
21 -13.930101 1 Dy py 19 -13.022997 1 Dy pz
25 12.933712 1 Dy pz 83 7.562131 1 Dy fxxy
88 7.565669 1 Dy fyyy 90 7.556099 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.607938D+00
MO Center= -3.9D-01, -4.4D-04, 2.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 37.736178 1 Dy px 85 -20.941128 1 Dy fxyy
87 -20.939752 1 Dy fxzz 82 -20.832123 1 Dy fxxx
23 15.039098 1 Dy px 17 -14.268664 1 Dy px
72 -5.293754 1 Dy fxxx 75 -5.197977 1 Dy fxyy
77 -5.199865 1 Dy fxzz 9 4.769919 1 Dy s
Vector 134 Occ=0.000000D+00 E= 1.414034D+01
MO Center= 2.0D+00, -4.3D-08, 3.1D-07, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 5.031645 2 Cl s 122 4.202175 2 Cl s
119 -3.140160 2 Cl s 142 -2.575684 2 Cl dxx
145 -2.575082 2 Cl dyy 147 -2.575082 2 Cl dzz
148 -1.827928 2 Cl dxx 151 -1.832501 2 Cl dyy
153 -1.832501 2 Cl dzz 120 1.382770 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.750657D+01
MO Center= -5.3D-01, 5.2D-04, 2.6D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 33.012000 1 Dy py 22 18.476175 1 Dy pz
83 -15.653458 1 Dy fxxy 88 -15.655106 1 Dy fyyy
90 -15.654679 1 Dy fyzz 73 -12.197113 1 Dy fxxy
78 -12.194864 1 Dy fyyy 80 -12.195587 1 Dy fyzz
84 -8.760849 1 Dy fxxz 89 -8.762580 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.750912D+01
MO Center= -5.3D-01, -8.0D-04, 1.4D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.975640 1 Dy pz 21 -18.477197 1 Dy py
84 -15.636221 1 Dy fxxz 89 -15.637154 1 Dy fyyz
91 -15.637665 1 Dy fzzz 74 -12.184423 1 Dy fxxz
79 -12.183465 1 Dy fyyz 81 -12.182579 1 Dy fzzz
83 8.761505 1 Dy fxxy 88 8.761878 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.756669D+01
MO Center= -5.7D-01, 3.0D-04, -1.8D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.332129 1 Dy px 82 -18.379574 1 Dy fxxx
85 -18.398873 1 Dy fxyy 87 -18.398929 1 Dy fxzz
72 -14.039226 1 Dy fxxx 75 -14.029691 1 Dy fxyy
77 -14.029639 1 Dy fxzz 23 9.984647 1 Dy px
14 4.555332 1 Dy px 17 3.930989 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.854873D+01
MO Center= -5.0D-01, -1.7D-05, 9.6D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.501176 1 Dy s 8 -22.532927 1 Dy s
5 -21.279175 1 Dy s 9 14.586356 1 Dy s
105 13.350608 1 Dy gxxyy 107 13.350753 1 Dy gxxzz
114 12.400003 1 Dy gyyzz 38 -10.327441 1 Dy dxx
41 -10.240266 1 Dy dyy 43 -10.240044 1 Dy dzz
Vector 139 Occ=0.000000D+00 E= 2.565397D+01
MO Center= 2.1D+00, -1.4D-06, 1.8D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.626574 2 Cl pz 125 2.600956 2 Cl pz
127 -2.223030 2 Cl py 124 -2.201348 2 Cl py
135 -1.846544 2 Cl pz 134 1.562843 2 Cl py
138 0.961234 2 Cl pz 137 -0.813552 2 Cl py
141 -0.470915 2 Cl pz 140 0.398564 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.565405D+01
MO Center= 2.1D+00, 9.5D-07, 9.1D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.626575 2 Cl py 124 2.600958 2 Cl py
128 2.223030 2 Cl pz 125 2.201348 2 Cl pz
134 -1.846547 2 Cl py 135 -1.562845 2 Cl pz
137 0.961239 2 Cl py 138 0.813554 2 Cl pz
140 -0.470917 2 Cl py 141 -0.398565 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.640281D+01
MO Center= 2.0D+00, 2.7D-07, -8.3D-07, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.497618 2 Cl px 126 3.507786 2 Cl px
9 3.201167 1 Dy s 133 -2.609588 2 Cl px
114 1.908107 1 Dy gyyzz 53 -1.845259 1 Dy dyy
55 -1.845248 1 Dy dzz 136 1.569080 2 Cl px
112 0.954059 1 Dy gyyyy 116 0.954052 1 Dy gzzzz
Vector 142 Occ=0.000000D+00 E= 4.835357D+01
MO Center= -5.3D-01, 6.1D-06, 3.5D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.684858 1 Dy py 18 18.905218 1 Dy py
73 -16.540631 1 Dy fxxy 78 -16.540909 1 Dy fyyy
80 -16.540902 1 Dy fyzz 83 -11.479639 1 Dy fxxy
88 -11.479703 1 Dy fyyy 90 -11.479709 1 Dy fyzz
63 -9.696316 1 Dy fxxy 68 -9.695761 1 Dy fyyy
Vector 143 Occ=0.000000D+00 E= 4.835455D+01
MO Center= -5.3D-01, -5.1D-06, 1.8D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.684386 1 Dy pz 19 18.905305 1 Dy pz
74 -16.540567 1 Dy fxxz 79 -16.540826 1 Dy fyyz
81 -16.540752 1 Dy fzzz 84 -11.479374 1 Dy fxxz
89 -11.479450 1 Dy fyyz 91 -11.479493 1 Dy fzzz
64 -9.696113 1 Dy fxxz 69 -9.695582 1 Dy fyyz
Vector 144 Occ=0.000000D+00 E= 4.842635D+01
MO Center= -5.3D-01, -1.1D-06, -1.7D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.160235 1 Dy px 17 18.810565 1 Dy px
72 -16.668893 1 Dy fxxx 75 -16.662379 1 Dy fxyy
77 -16.662366 1 Dy fxzz 82 -11.833223 1 Dy fxxx
85 -11.846337 1 Dy fxyy 87 -11.846346 1 Dy fxzz
62 -9.719256 1 Dy fxxx 65 -9.721538 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.193671D+01
MO Center= -5.4D-01, -9.2D-08, 3.7D-08, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.552735 1 Dy s 32 -33.425798 1 Dy dxx
35 -33.437372 1 Dy dyy 37 -33.437390 1 Dy dzz
4 -22.440213 1 Dy s 8 -20.585608 1 Dy s
38 -15.858804 1 Dy dxx 41 -15.791844 1 Dy dyy
43 -15.791826 1 Dy dzz 9 14.368288 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.213490D+02
MO Center= -5.3D-01, -3.5D-05, -2.5D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.984475 1 Dy py 63 14.060317 1 Dy fxxy
68 14.060431 1 Dy fyyy 70 14.060349 1 Dy fyzz
16 12.026815 1 Dy pz 64 9.956196 1 Dy fxxz
69 9.956383 1 Dy fyyz 71 9.956220 1 Dy fzzz
18 -8.226336 1 Dy py 19 -5.825093 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.213526D+02
MO Center= -5.3D-01, 6.4D-05, -7.7D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.673136 1 Dy pz 15 -12.261638 1 Dy py
64 12.147009 1 Dy fxxz 69 12.146921 1 Dy fyyz
71 12.147025 1 Dy fzzz 63 -10.150658 1 Dy fxxy
68 -10.150645 1 Dy fyyy 70 -10.150775 1 Dy fyzz
14 -8.948956 1 Dy px 62 -7.407080 1 Dy fxxx
Vector 148 Occ=0.000000D+00 E= 1.213574D+02
MO Center= -5.3D-01, -2.9D-05, 1.0D-04, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.788803 1 Dy px 62 15.551524 1 Dy fxxx
65 15.551264 1 Dy fxyy 67 15.551237 1 Dy fxzz
16 9.262297 1 Dy pz 17 -9.106319 1 Dy px
64 7.667600 1 Dy fxxz 69 7.667706 1 Dy fyyz
71 7.667712 1 Dy fzzz 72 5.419152 1 Dy fxxx
Vector 149 Occ=0.000000D+00 E= 1.238109D+02
MO Center= -5.4D-01, -4.4D-07, 1.6D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 135.984591 1 Dy s 4 -48.731468 1 Dy s
32 -47.957867 1 Dy dxx 35 -47.967142 1 Dy dyy
37 -47.967133 1 Dy dzz 3 34.950937 1 Dy s
5 20.116537 1 Dy s 8 -17.940384 1 Dy s
2 -17.466985 1 Dy s 38 -16.351984 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209150D+02
MO Center= 2.1D+00, 8.9D-10, -2.3D-09, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978613 2 Cl s 119 -1.764099 2 Cl s
117 -1.555191 2 Cl s 121 1.128566 2 Cl s
122 0.944243 2 Cl s 120 0.789347 2 Cl s
142 -0.610490 2 Cl dxx 145 -0.610499 2 Cl dyy
147 -0.610499 2 Cl dzz 148 -0.407539 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.766803D+02
MO Center= -5.3D-01, 1.3D-07, -7.2D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.096518 1 Dy s 4 -27.484414 1 Dy s
3 27.343322 1 Dy s 32 -20.864540 1 Dy dxx
35 -20.867321 1 Dy dyy 37 -20.867322 1 Dy dzz
2 -14.159532 1 Dy s 5 13.866522 1 Dy s
8 -5.863620 1 Dy s 38 -5.883008 1 Dy dxx
Vector 152 Occ=0.000000D+00 E= 6.060385D+02
MO Center= -5.3D-01, 5.2D-09, -5.3D-08, r^2= 9.9D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.517590 1 Dy s 3 20.231295 1 Dy s
4 -15.664992 1 Dy s 2 -13.113223 1 Dy s
32 -9.818873 1 Dy dxx 35 -9.819615 1 Dy dyy
37 -9.819616 1 Dy dzz 5 8.554189 1 Dy s
7 -2.533704 1 Dy s 38 -2.241442 1 Dy dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.998204 0.000000 0.000000 -0.050505 -0.000126 0.000564
2 Cl 3.875380 0.000000 0.000000 0.050505 0.000126 -0.000564
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 3.08 |
----------------------------------------
| WALL | 0.02 | 3.53 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1345.29488336 0.0D+00 0.05051 0.05051 0.00000 0.00000 1013.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.57899 0.05051
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=b3lyp formula=Cl1Dy1 charge=1 mult=7
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Dy Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
1.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1345.3009604564 1.22D-01 6.05D-02 952.4
2 -1345.3013551488 6.62D-03 2.51D-03 961.2
3 -1345.3013743764 1.36D-03 4.70D-04 984.6
4 -1345.3013764233 1.00D-03 3.26D-04 1004.3
5 -1345.3013770403 3.49D-04 1.17D-04 1022.7
Total DFT energy = -1345.301377040341
One electron energy = -2471.835647510683
Coulomb energy = 1070.867545840045
Exchange-Corr. energy = -80.804263348004
Nuclear repulsion energy = 136.470987978300
Numeric. integr. density = 53.999999814752
Total iterative time = 72.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017200D+02
MO Center= 2.0D+00, -1.3D-09, 6.9D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653936 2 Cl s 117 0.411634 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.529301D+01
MO Center= -4.9D-01, -8.0D-06, 3.6D-05, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.081529 1 Dy s 5 -0.984185 1 Dy s
3 -0.582023 1 Dy s 6 -0.438744 1 Dy s
2 0.126877 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.104681D+01
MO Center= -4.9D-01, 3.1D-05, -1.5D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.475244 1 Dy pz 15 0.428912 1 Dy py
14 -0.294645 1 Dy px 13 0.210447 1 Dy pz
12 0.189930 1 Dy py 11 -0.130437 1 Dy px
22 -0.031391 1 Dy pz 21 -0.028346 1 Dy py
69 -0.026320 1 Dy fyyz
Vector 4 Occ=1.000000D+00 E=-1.104066D+01
MO Center= -4.9D-01, -4.0D-05, 8.5D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.515142 1 Dy py 14 0.441194 1 Dy px
12 0.228072 1 Dy py 11 0.195277 1 Dy px
16 -0.191706 1 Dy pz 13 -0.084874 1 Dy pz
21 -0.034016 1 Dy py 20 -0.029259 1 Dy px
70 -0.026275 1 Dy fyzz
Vector 5 Occ=1.000000D+00 E=-1.102567D+01
MO Center= -4.9D-01, 6.9D-06, -6.1D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.483703 1 Dy pz 14 0.464333 1 Dy px
15 -0.217302 1 Dy py 13 0.214058 1 Dy pz
11 0.205428 1 Dy px 12 -0.096164 1 Dy py
22 -0.031932 1 Dy pz 20 -0.030824 1 Dy px
Vector 6 Occ=1.000000D+00 E=-9.632200D+00
MO Center= 2.0D+00, -9.4D-07, 6.0D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612402 2 Cl s 119 0.500892 2 Cl s
118 -0.327313 2 Cl s 117 -0.121784 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.392853D+00
MO Center= 2.0D+00, 5.1D-06, -3.1D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.231853 2 Cl px 126 0.333058 2 Cl px
125 -0.067776 2 Cl pz 133 0.052383 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.389177D+00
MO Center= 2.0D+00, -1.3D-05, 7.0D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.104859 2 Cl py 125 -0.547937 2 Cl pz
127 0.298682 2 Cl py 128 -0.148127 2 Cl pz
134 0.046787 2 Cl py 123 -0.040134 2 Cl px
Vector 9 Occ=1.000000D+00 E=-7.389151D+00
MO Center= 2.0D+00, 9.1D-06, 1.9D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.103509 2 Cl pz 124 0.549293 2 Cl py
128 0.298317 2 Cl pz 127 0.148493 2 Cl py
123 0.055739 2 Cl px 135 0.046728 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-5.976294D+00
MO Center= -4.9D-01, -2.7D-06, -2.9D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.800948 1 Dy dyz 35 0.533670 1 Dy dyy
32 -0.405295 1 Dy dxx 34 0.363296 1 Dy dxz
42 0.292089 1 Dy dyz 41 0.194397 1 Dy dyy
33 -0.165304 1 Dy dxy 38 -0.147987 1 Dy dxx
40 0.132396 1 Dy dxz 37 -0.128868 1 Dy dzz
Vector 11 Occ=1.000000D+00 E=-5.959212D+00
MO Center= -4.9D-01, 9.4D-07, -3.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.618104 1 Dy dzz 32 0.609865 1 Dy dxx
36 0.390220 1 Dy dyz 33 -0.252619 1 Dy dxy
43 -0.225351 1 Dy dzz 38 0.222898 1 Dy dxx
42 0.142464 1 Dy dyz 39 -0.092208 1 Dy dxy
34 -0.080804 1 Dy dxz 49 -0.048324 1 Dy dzz
Vector 12 Occ=1.000000D+00 E=-5.937219D+00
MO Center= -4.9D-01, 4.3D-05, -4.9D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.919159 1 Dy dxy 36 0.654105 1 Dy dyz
34 0.389569 1 Dy dxz 39 0.335706 1 Dy dxy
35 -0.318263 1 Dy dyy 42 0.238967 1 Dy dyz
32 0.166075 1 Dy dxx 37 0.152381 1 Dy dzz
40 0.142340 1 Dy dxz 41 -0.116213 1 Dy dyy
Vector 13 Occ=1.000000D+00 E=-5.933362D+00
MO Center= -4.9D-01, -3.6D-05, 9.0D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.824425 1 Dy dxy 36 -0.604115 1 Dy dyz
35 0.426126 1 Dy dyy 37 -0.392648 1 Dy dzz
39 0.300980 1 Dy dxy 42 -0.220559 1 Dy dyz
41 0.155592 1 Dy dyy 43 -0.143374 1 Dy dzz
34 0.101732 1 Dy dxz 45 0.065698 1 Dy dxy
Vector 14 Occ=1.000000D+00 E=-5.928196D+00
MO Center= -4.9D-01, 2.0D-06, -1.7D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.194954 1 Dy dxz 40 0.436539 1 Dy dxz
36 -0.378452 1 Dy dyz 33 -0.336538 1 Dy dxy
42 -0.138214 1 Dy dyz 39 -0.122989 1 Dy dxy
32 0.112716 1 Dy dxx 46 0.095464 1 Dy dxz
35 -0.093745 1 Dy dyy 38 0.041337 1 Dy dxx
Vector 15 Occ=1.000000D+00 E=-2.272274D+00
MO Center= -5.0D-01, 1.1D-04, -4.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721363 1 Dy s 4 -0.571289 1 Dy s
8 -0.478568 1 Dy s 3 0.269013 1 Dy s
6 0.243151 1 Dy s 9 -0.195449 1 Dy s
44 -0.170283 1 Dy dxx 47 -0.168486 1 Dy dyy
49 -0.168150 1 Dy dzz 7 -0.145448 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.406565D+00
MO Center= -4.9D-01, -3.2D-04, -1.4D-03, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.502871 1 Dy px 22 -0.476561 1 Dy pz
14 0.334423 1 Dy px 16 -0.324347 1 Dy pz
23 0.300090 1 Dy px 25 -0.282231 1 Dy pz
21 -0.221258 1 Dy py 17 0.184516 1 Dy px
19 -0.183105 1 Dy pz 15 -0.150642 1 Dy py
Vector 17 Occ=1.000000D+00 E=-1.404569D+00
MO Center= -4.9D-01, 5.9D-04, 1.4D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.640892 1 Dy py 15 0.436312 1 Dy py
24 0.380132 1 Dy py 20 0.331781 1 Dy px
18 0.245896 1 Dy py 14 0.220674 1 Dy px
23 0.198338 1 Dy px 12 0.151209 1 Dy py
17 0.121500 1 Dy px 11 0.076490 1 Dy px
Vector 18 Occ=1.000000D+00 E=-1.399784D+00
MO Center= -4.9D-01, -1.6D-04, 1.1D-03, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.537208 1 Dy pz 20 0.419395 1 Dy px
16 0.365838 1 Dy pz 25 0.320009 1 Dy pz
14 0.279050 1 Dy px 23 0.251675 1 Dy px
21 -0.241086 1 Dy py 19 0.205053 1 Dy pz
15 -0.164157 1 Dy py 17 0.152869 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.680350D-01
MO Center= 1.9D+00, 2.2D-05, -1.1D-04, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717077 2 Cl s 120 -0.403703 2 Cl s
122 0.317728 2 Cl s 119 -0.224218 2 Cl s
50 0.112528 1 Dy dxx 118 0.109574 2 Cl s
20 -0.096637 1 Dy px 148 0.073998 2 Cl dxx
14 -0.061323 1 Dy px 151 0.058714 2 Cl dyy
Vector 20 Occ=1.000000D+00 E=-7.856778D-01
MO Center= -4.9D-01, -8.5D-05, 2.2D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.400759 1 Dy fyyz 63 -0.932653 1 Dy fxxy
79 0.638164 1 Dy fyyz 73 -0.424757 1 Dy fxxy
89 0.402485 1 Dy fyyz 64 -0.388608 1 Dy fxxz
71 -0.337173 1 Dy fzzz 65 -0.294066 1 Dy fxyy
68 0.282815 1 Dy fyyy 83 -0.267552 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.833974D-01
MO Center= -4.9D-01, -2.0D-05, -1.5D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.997806 1 Dy fxyy 70 0.974532 1 Dy fyzz
66 0.549319 1 Dy fxyz 62 -0.499393 1 Dy fxxx
67 0.499680 1 Dy fxzz 75 0.454426 1 Dy fxyy
64 0.450909 1 Dy fxxz 80 0.444291 1 Dy fyzz
85 0.286033 1 Dy fxyy 90 0.280551 1 Dy fyzz
Vector 22 Occ=1.000000D+00 E=-7.819897D-01
MO Center= -4.9D-01, -8.4D-04, 1.4D-03, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.303430 1 Dy fxyz 64 0.725951 1 Dy fxxz
70 -0.726709 1 Dy fyzz 67 -0.718855 1 Dy fxzz
76 0.593855 1 Dy fxyz 65 0.580886 1 Dy fxyy
63 -0.501978 1 Dy fxxy 68 0.409479 1 Dy fyyy
86 0.374249 1 Dy fxyz 69 -0.339866 1 Dy fyyz
Vector 23 Occ=1.000000D+00 E=-7.758277D-01
MO Center= -4.9D-01, 7.6D-04, 2.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.997540 1 Dy fxxy 64 0.925231 1 Dy fxxz
69 0.655289 1 Dy fyyz 70 -0.621617 1 Dy fyzz
71 -0.527073 1 Dy fzzz 73 0.455100 1 Dy fxxy
74 0.422051 1 Dy fxxz 66 -0.417288 1 Dy fxyz
79 0.298854 1 Dy fyyz 83 0.287930 1 Dy fxxy
Vector 24 Occ=1.000000D+00 E=-7.695021D-01
MO Center= -4.9D-01, -2.2D-04, -1.5D-03, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.366146 1 Dy fxyz 63 0.840423 1 Dy fxxy
64 -0.802292 1 Dy fxxz 67 -0.726503 1 Dy fxzz
76 0.623630 1 Dy fxyz 69 0.604759 1 Dy fyyz
65 0.406961 1 Dy fxyy 86 0.394986 1 Dy fxyz
73 0.383742 1 Dy fxxy 74 -0.366294 1 Dy fxxz
Vector 25 Occ=1.000000D+00 E=-7.610776D-01
MO Center= -4.9D-01, 7.5D-04, -1.2D-03, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.029479 1 Dy fyzz 67 -0.871692 1 Dy fxzz
64 0.716701 1 Dy fxxz 65 -0.520229 1 Dy fxyy
80 0.470377 1 Dy fyzz 62 0.464191 1 Dy fxxx
77 -0.398087 1 Dy fxzz 74 0.327815 1 Dy fxxz
90 0.300417 1 Dy fyzz 68 -0.277815 1 Dy fyyy
Vector 26 Occ=1.000000D+00 E=-7.388216D-01
MO Center= -4.9D-01, -2.6D-05, -3.1D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.810327 1 Dy fxyz 65 -1.033772 1 Dy fxyy
67 0.915819 1 Dy fxzz 76 0.829561 1 Dy fxyz
86 0.533921 1 Dy fxyz 75 -0.473771 1 Dy fxyy
77 0.419636 1 Dy fxzz 85 -0.304911 1 Dy fxyy
87 0.270040 1 Dy fxzz 64 0.205116 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.369566D-01
MO Center= 1.7D+00, 1.1D-04, -9.9D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.517431 2 Cl px 50 -0.464983 1 Dy dxx
9 -0.363579 1 Dy s 123 -0.323970 2 Cl px
139 0.270276 2 Cl px 133 0.242000 2 Cl px
53 0.174295 1 Dy dyy 55 0.172912 1 Dy dzz
8 0.163847 1 Dy s 102 0.151974 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.008550D-01
MO Center= 1.8D+00, -1.7D-04, -1.6D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.418682 2 Cl pz 52 0.382573 1 Dy dxz
137 -0.348830 2 Cl py 51 -0.319088 1 Dy dxy
141 0.262665 2 Cl pz 125 -0.256286 2 Cl pz
140 -0.218781 2 Cl py 124 0.213520 2 Cl py
135 0.191001 2 Cl pz 134 -0.159128 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.006669D-01
MO Center= 1.8D+00, 2.7D-04, 2.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.418888 2 Cl py 51 0.382357 1 Dy dxy
138 0.348982 2 Cl pz 52 0.318195 1 Dy dxz
140 0.262494 2 Cl py 124 -0.256376 2 Cl py
141 0.218748 2 Cl pz 125 -0.213599 2 Cl pz
134 0.191077 2 Cl py 135 0.159197 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.890169D-01
MO Center= -6.3D-01, 6.8D-04, -1.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.522032 1 Dy s 50 -0.629131 1 Dy dxx
8 -0.409446 1 Dy s 56 -0.374776 1 Dy dxx
53 0.371131 1 Dy dyy 55 0.338284 1 Dy dzz
114 -0.260286 1 Dy gyyzz 5 0.216686 1 Dy s
102 0.183837 1 Dy gxxxx 4 -0.165723 1 Dy s
Vector 31 Occ=0.000000D+00 E=-3.153044D-01
MO Center= -5.0D-01, -3.1D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.397945 1 Dy dyz 55 -0.665660 1 Dy dzz
53 0.657961 1 Dy dyy 60 0.435927 1 Dy dyz
106 -0.429991 1 Dy gxxyz 115 -0.401549 1 Dy gyzzz
113 -0.399482 1 Dy gyyyz 36 -0.288275 1 Dy dyz
59 0.211528 1 Dy dyy 105 -0.204374 1 Dy gxxyy
Vector 32 Occ=0.000000D+00 E=-3.110699D-01
MO Center= -5.0D-01, -3.4D-04, -1.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.322171 1 Dy dyz 53 -0.700137 1 Dy dyy
55 0.699608 1 Dy dzz 60 0.422862 1 Dy dyz
106 -0.408661 1 Dy gxxyz 113 -0.380078 1 Dy gyyyz
115 -0.379681 1 Dy gyzzz 36 -0.270205 1 Dy dyz
61 0.226141 1 Dy dzz 59 -0.221536 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.915610D-01
MO Center= -6.0D-01, -1.6D-02, -9.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.776442 1 Dy dxy 57 0.611523 1 Dy dxy
103 -0.518312 1 Dy gxxxy 108 -0.500775 1 Dy gxyyy
110 -0.499536 1 Dy gxyzz 33 -0.372194 1 Dy dxy
52 -0.324136 1 Dy dxz 45 0.219327 1 Dy dxy
140 -0.174641 2 Cl py 27 -0.161164 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.912614D-01
MO Center= -6.1D-01, 2.3D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.772489 1 Dy dxz 58 0.611084 1 Dy dxz
104 -0.516934 1 Dy gxxxz 109 -0.498289 1 Dy gxyyz
111 -0.499735 1 Dy gxzzz 34 -0.371130 1 Dy dxz
51 0.326711 1 Dy dxy 46 0.218372 1 Dy dxz
141 -0.174351 2 Cl pz 28 -0.160627 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.733391D-01
MO Center= -1.3D+00, -2.0D-03, -3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.822524 1 Dy dxx 9 0.455530 1 Dy s
55 -0.330534 1 Dy dzz 26 -0.322333 1 Dy px
53 -0.321508 1 Dy dyy 56 0.309822 1 Dy dxx
122 -0.249177 2 Cl s 102 -0.236240 1 Dy gxxxx
20 0.219510 1 Dy px 139 0.202381 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.084158D-01
MO Center= -3.8D-01, -4.8D-04, -4.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.604135 1 Dy py 51 0.454582 1 Dy dxy
30 0.439693 1 Dy py 28 0.379629 1 Dy pz
52 0.286793 1 Dy dxz 31 0.276153 1 Dy pz
21 -0.196762 1 Dy py 103 -0.128541 1 Dy gxxxy
110 -0.125174 1 Dy gxyzz 15 -0.124308 1 Dy py
Vector 37 Occ=0.000000D+00 E=-2.076362D-01
MO Center= -3.9D-01, -1.3D-03, 5.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.601766 1 Dy pz 52 0.449456 1 Dy dxz
31 0.443889 1 Dy pz 27 -0.378185 1 Dy py
51 -0.281372 1 Dy dxy 30 -0.279108 1 Dy py
22 -0.196005 1 Dy pz 104 -0.127265 1 Dy gxxxz
16 -0.123728 1 Dy pz 109 -0.123887 1 Dy gxyyz
Vector 38 Occ=0.000000D+00 E=-1.276140D-01
MO Center= 5.9D-01, 2.1D-04, 7.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.214197 1 Dy px 10 0.796402 1 Dy s
129 -0.702577 2 Cl s 122 -0.558352 2 Cl s
50 0.518158 1 Dy dxx 26 0.387501 1 Dy px
56 0.312481 1 Dy dxx 139 0.253302 2 Cl px
130 0.248129 2 Cl px 55 -0.175912 1 Dy dzz
Vector 39 Occ=0.000000D+00 E=-9.818645D-02
MO Center= -1.6D+00, 6.1D-04, 1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.081671 1 Dy s 10 -2.096171 1 Dy s
29 0.442580 1 Dy px 53 -0.345106 1 Dy dyy
55 -0.343874 1 Dy dzz 122 -0.329515 2 Cl s
59 -0.290429 1 Dy dyy 61 -0.290884 1 Dy dzz
8 -0.246122 1 Dy s 114 0.228503 1 Dy gyyzz
Vector 40 Occ=0.000000D+00 E=-3.759692D-02
MO Center= 1.8D+00, 1.3D-02, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.952965 2 Cl pz 28 0.907480 1 Dy pz
131 0.732093 2 Cl py 27 -0.702744 1 Dy py
52 0.499328 1 Dy dxz 51 -0.382986 1 Dy dxy
141 0.358148 2 Cl pz 31 -0.350390 1 Dy pz
30 0.273951 1 Dy py 140 -0.275135 2 Cl py
Vector 41 Occ=0.000000D+00 E=-3.753544D-02
MO Center= 1.7D+00, -1.0D-02, -8.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.940064 1 Dy py 131 -0.928226 2 Cl py
28 0.719748 1 Dy pz 132 -0.716503 2 Cl pz
51 0.477336 1 Dy dxy 30 -0.388182 1 Dy py
52 0.369084 1 Dy dxz 140 0.348124 2 Cl py
31 -0.294625 1 Dy pz 141 0.268719 2 Cl pz
Vector 42 Occ=0.000000D+00 E=-3.571295D-02
MO Center= 1.8D+00, 3.0D-04, -6.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.254201 2 Cl s 122 -1.709608 2 Cl s
29 -1.484119 1 Dy px 10 -1.467172 1 Dy s
139 -0.511133 2 Cl px 9 -0.455202 1 Dy s
50 -0.445209 1 Dy dxx 53 0.408558 1 Dy dyy
55 0.405906 1 Dy dzz 114 -0.311731 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.843903D-02
MO Center= -5.8D-01, 9.5D-03, 5.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -1.475005 1 Dy py 27 1.369806 1 Dy py
131 1.066633 2 Cl py 51 -0.845525 1 Dy dxy
31 -0.820003 1 Dy pz 28 0.758953 1 Dy pz
132 0.597084 2 Cl pz 52 -0.471919 1 Dy dxz
140 -0.446509 2 Cl py 108 0.382028 1 Dy gxyyy
Vector 44 Occ=0.000000D+00 E=-2.829816D-02
MO Center= -6.3D-01, -1.2D-02, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.483330 1 Dy pz 28 1.396020 1 Dy pz
132 1.043893 2 Cl pz 52 -0.832756 1 Dy dxz
30 0.826820 1 Dy py 27 -0.780671 1 Dy py
131 -0.577854 2 Cl py 51 0.462375 1 Dy dxy
141 -0.437919 2 Cl pz 109 0.376833 1 Dy gxyyz
Vector 45 Occ=0.000000D+00 E=-1.293592D-02
MO Center= 1.8D+00, -7.1D-04, 1.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.056349 2 Cl s 122 -2.621942 2 Cl s
130 -2.512229 2 Cl px 29 -1.830959 1 Dy px
10 -1.717292 1 Dy s 9 -0.569168 1 Dy s
139 0.532841 2 Cl px 121 0.530059 2 Cl s
151 0.466058 2 Cl dyy 153 0.466110 2 Cl dzz
Vector 46 Occ=0.000000D+00 E= 1.874901D-02
MO Center= 2.4D-01, -2.1D-04, 6.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.470761 1 Dy px 9 1.852396 1 Dy s
29 -1.170055 1 Dy px 50 1.043006 1 Dy dxx
130 0.727049 2 Cl px 129 -0.614772 2 Cl s
53 -0.536545 1 Dy dyy 92 -0.535070 1 Dy fxxx
139 0.507087 2 Cl px 55 -0.499301 1 Dy dzz
Vector 47 Occ=0.000000D+00 E= 3.124088D-02
MO Center= -4.5D-01, 8.0D-04, -3.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.559279 1 Dy dyz 55 -1.714660 1 Dy dzz
106 -1.702449 1 Dy gxxyz 53 1.689627 1 Dy dyy
113 -1.684255 1 Dy gyyyz 115 -1.685169 1 Dy gyzzz
60 -1.515979 1 Dy dyz 105 -0.820365 1 Dy gxxyy
107 0.807977 1 Dy gxxzz 116 0.810789 1 Dy gzzzz
Vector 48 Occ=0.000000D+00 E= 3.331454D-02
MO Center= -4.5D-01, 3.2D-05, 2.7D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.443010 1 Dy dyz 53 -1.806178 1 Dy dyy
55 1.795422 1 Dy dzz 106 -1.647875 1 Dy gxxyz
113 -1.629848 1 Dy gyyyz 115 -1.629891 1 Dy gyzzz
60 -1.449229 1 Dy dyz 107 -0.864813 1 Dy gxxzz
105 0.859003 1 Dy gxxyy 112 0.854653 1 Dy gyyyy
Vector 49 Occ=0.000000D+00 E= 8.338155D-02
MO Center= -2.4D-02, 5.0D-03, 5.2D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.433798 1 Dy dxy 57 -2.306421 1 Dy dxy
103 -2.109152 1 Dy gxxxy 108 -2.091778 1 Dy gxyyy
110 -2.089420 1 Dy gxyzz 52 -2.042154 1 Dy dxz
58 1.061699 1 Dy dxz 104 0.971455 1 Dy gxxxz
109 0.965734 1 Dy gxyyz 111 0.962599 1 Dy gxzzz
Vector 50 Occ=0.000000D+00 E= 8.356498D-02
MO Center= -2.5D-02, -6.0D-03, -9.7D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.438541 1 Dy dxz 58 -2.306529 1 Dy dxz
104 -2.111600 1 Dy gxxxz 109 -2.092060 1 Dy gxyyz
111 -2.093756 1 Dy gxzzz 51 2.041905 1 Dy dxy
57 -1.061704 1 Dy dxy 103 -0.971415 1 Dy gxxxy
108 -0.961713 1 Dy gxyyy 110 -0.966105 1 Dy gxyzz
Vector 51 Occ=0.000000D+00 E= 1.325646D-01
MO Center= -3.3D-01, 2.3D-04, 5.7D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.936243 2 Cl s 26 -2.891182 1 Dy px
56 -2.485108 1 Dy dxx 9 -2.427507 1 Dy s
10 -2.100395 1 Dy s 122 2.102585 2 Cl s
29 -1.857242 1 Dy px 55 -1.818240 1 Dy dzz
50 1.808071 1 Dy dxx 53 -1.812835 1 Dy dyy
Vector 52 Occ=0.000000D+00 E= 2.106568D-01
MO Center= -4.9D-01, 9.0D-05, -2.1D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.222861 1 Dy s 56 -5.231654 1 Dy dxx
59 -3.649201 1 Dy dyy 61 -3.648347 1 Dy dzz
129 3.310963 2 Cl s 26 -1.928027 1 Dy px
8 -1.549220 1 Dy s 130 -1.446509 2 Cl px
122 1.392658 2 Cl s 29 -1.088792 1 Dy px
Vector 53 Occ=0.000000D+00 E= 2.583766D-01
MO Center= 2.2D+00, -9.4D-05, 2.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.634656 1 Dy s 122 -3.051751 2 Cl s
139 2.395349 2 Cl px 130 -2.022962 2 Cl px
53 -1.735916 1 Dy dyy 55 -1.733974 1 Dy dzz
129 1.344602 2 Cl s 114 1.288517 1 Dy gyyzz
59 -1.201453 1 Dy dyy 61 -1.201724 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.654812D-01
MO Center= 1.2D+00, 4.9D-04, 6.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.411389 1 Dy fxxy 51 1.272815 1 Dy dxy
149 -1.184589 2 Cl dxy 108 -0.801370 1 Dy gxyyy
110 -0.801456 1 Dy gxyzz 103 -0.683299 1 Dy gxxxy
57 -0.639670 1 Dy dxy 27 -0.501040 1 Dy py
131 0.376707 2 Cl py 45 -0.359468 1 Dy dxy
Vector 55 Occ=0.000000D+00 E= 2.655626D-01
MO Center= 1.2D+00, -4.1D-04, -2.8D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.411843 1 Dy fxxz 52 1.273482 1 Dy dxz
150 -1.184844 2 Cl dxz 109 -0.802156 1 Dy gxyyz
111 -0.801901 1 Dy gxzzz 104 -0.683594 1 Dy gxxxz
58 -0.639954 1 Dy dxz 28 -0.502743 1 Dy pz
132 0.377301 2 Cl pz 46 -0.359665 1 Dy dxz
Vector 56 Occ=0.000000D+00 E= 2.851700D-01
MO Center= 1.7D+00, 6.6D-05, -5.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045916 2 Cl dyz 96 0.859496 1 Dy fxyz
151 0.491427 2 Cl dyy 153 -0.488823 2 Cl dzz
95 0.402266 1 Dy fxyy 97 -0.403247 1 Dy fxzz
54 0.356818 1 Dy dyz 146 0.252363 2 Cl dyz
60 -0.241289 1 Dy dyz 113 -0.184049 1 Dy gyyyz
Vector 57 Occ=0.000000D+00 E= 2.854830D-01
MO Center= 1.7D+00, 1.6D-05, -6.2D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.981952 2 Cl dyz 96 0.793282 1 Dy fxyz
151 -0.523479 2 Cl dyy 153 0.524273 2 Cl dzz
95 -0.423570 1 Dy fxyy 97 0.422814 1 Dy fxzz
54 0.342000 1 Dy dyz 146 0.237007 2 Cl dyz
60 -0.227767 1 Dy dyz 55 0.182842 1 Dy dzz
Vector 58 Occ=0.000000D+00 E= 3.243037D-01
MO Center= 2.1D+00, 2.4D-03, -2.5D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.888645 2 Cl pz 140 -1.397758 2 Cl py
132 -1.282569 2 Cl pz 131 0.949279 2 Cl py
138 -0.855944 2 Cl pz 137 0.633467 2 Cl py
52 -0.411909 1 Dy dxz 31 0.317239 1 Dy pz
51 0.304412 1 Dy dxy 25 0.241987 1 Dy pz
Vector 59 Occ=0.000000D+00 E= 3.245293D-01
MO Center= 2.1D+00, -1.9D-03, -6.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.887923 2 Cl py 141 1.397335 2 Cl pz
131 -1.282378 2 Cl py 132 -0.949075 2 Cl pz
137 -0.855725 2 Cl py 138 -0.633364 2 Cl pz
51 -0.414141 1 Dy dxy 30 0.315950 1 Dy py
52 -0.306957 1 Dy dxz 24 0.246039 1 Dy py
Vector 60 Occ=0.000000D+00 E= 3.670000D-01
MO Center= 2.2D+00, -9.4D-04, 5.8D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.633917 2 Cl s 129 -4.433400 2 Cl s
121 -2.941422 2 Cl s 148 -2.130321 2 Cl dxx
9 1.924407 1 Dy s 26 1.832086 1 Dy px
151 -1.578866 2 Cl dyy 153 -1.579068 2 Cl dzz
139 1.318973 2 Cl px 10 1.231882 1 Dy s
Vector 61 Occ=0.000000D+00 E= 4.310623D-01
MO Center= -5.4D-01, -3.9D-03, -2.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.591474 1 Dy py 100 -2.869134 1 Dy fyzz
27 2.853616 1 Dy py 98 -2.845051 1 Dy fyyy
93 -2.740241 1 Dy fxxy 25 2.347929 1 Dy pz
99 -2.058884 1 Dy fyyz 83 -1.916156 1 Dy fxxy
88 -1.907840 1 Dy fyyy 90 -1.906179 1 Dy fyzz
Vector 62 Occ=0.000000D+00 E= 4.318498D-01
MO Center= -5.3D-01, 6.2D-03, -9.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.589059 1 Dy pz 101 -2.864796 1 Dy fzzz
28 2.844228 1 Dy pz 99 -2.790131 1 Dy fyyz
94 -2.737920 1 Dy fxxz 24 -2.350521 1 Dy py
84 -1.913423 1 Dy fxxz 89 -1.910586 1 Dy fyyz
98 1.918750 1 Dy fyyy 91 -1.903323 1 Dy fzzz
Vector 63 Occ=0.000000D+00 E= 4.341063D-01
MO Center= -5.0D-01, 1.8D-04, -7.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.351284 1 Dy fyyz 101 -0.890883 1 Dy fzzz
69 -0.490604 1 Dy fyyz 24 0.341501 1 Dy py
100 -0.303165 1 Dy fyzz 89 -0.269233 1 Dy fyyz
27 0.267608 1 Dy py 93 -0.265207 1 Dy fxxy
98 -0.258254 1 Dy fyyy 83 -0.183789 1 Dy fxxy
Vector 64 Occ=0.000000D+00 E= 4.346642D-01
MO Center= -4.9D-01, -3.6D-04, 6.6D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.529855 1 Dy fyzz 122 -0.757537 2 Cl s
98 -0.703346 1 Dy fyyy 70 -0.487318 1 Dy fyzz
9 0.443826 1 Dy s 26 0.323383 1 Dy px
25 0.290286 1 Dy pz 121 0.287764 2 Cl s
101 -0.241186 1 Dy fzzz 28 0.227642 1 Dy pz
Vector 65 Occ=0.000000D+00 E= 4.378282D-01
MO Center= 3.3D-01, -1.8D-03, 9.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.720911 2 Cl s 9 -5.783502 1 Dy s
26 -3.989395 1 Dy px 121 -3.294811 2 Cl s
23 -2.626227 1 Dy px 92 2.372759 1 Dy fxxx
139 -2.171581 2 Cl px 97 2.054629 1 Dy fxzz
95 2.039801 1 Dy fxyy 151 -1.908455 2 Cl dyy
Vector 66 Occ=0.000000D+00 E= 4.684816D-01
MO Center= -2.5D-01, 4.6D-05, -2.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.779197 1 Dy fxyz 95 1.324705 1 Dy fxyy
97 -1.274084 1 Dy fxzz 66 -0.559916 1 Dy fxyz
152 -0.380757 2 Cl dyz 67 0.262784 1 Dy fxzz
65 -0.260762 1 Dy fxyy 54 -0.239448 1 Dy dyz
86 -0.223000 1 Dy fxyz 151 -0.194034 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.715371D-01
MO Center= -2.6D-01, -1.3D-04, -8.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.606604 1 Dy fxyz 97 1.402206 1 Dy fxzz
95 -1.385288 1 Dy fxyy 66 -0.532370 1 Dy fxyz
152 -0.351190 2 Cl dyz 65 0.285010 1 Dy fxyy
67 -0.284282 1 Dy fxzz 54 -0.222957 1 Dy dyz
86 -0.221213 1 Dy fxyz 153 -0.192957 2 Cl dzz
Vector 68 Occ=0.000000D+00 E= 5.864533D-01
MO Center= 5.9D-01, 6.1D-05, 5.1D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.324045 1 Dy s 56 -4.466126 1 Dy dxx
95 3.664857 1 Dy fxyy 97 3.667561 1 Dy fxzz
23 -3.492823 1 Dy px 59 -3.498362 1 Dy dyy
61 -3.497720 1 Dy dzz 26 -3.367775 1 Dy px
53 -3.045302 1 Dy dyy 55 -3.049727 1 Dy dzz
Vector 69 Occ=0.000000D+00 E= 6.159810D-01
MO Center= 1.4D-01, -5.8D-04, 4.9D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -2.279887 1 Dy fxxy 51 2.176911 1 Dy dxy
108 -1.471644 1 Dy gxyyy 110 -1.471871 1 Dy gxyzz
103 -1.040185 1 Dy gxxxy 149 -0.987754 2 Cl dxy
57 -0.899604 1 Dy dxy 140 0.782975 2 Cl py
98 0.646842 1 Dy fyyy 100 0.649765 1 Dy fyzz
Vector 70 Occ=0.000000D+00 E= 6.161911D-01
MO Center= 1.4D-01, 5.3D-04, 9.7D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.278110 1 Dy fxxz 52 2.174868 1 Dy dxz
109 -1.470262 1 Dy gxyyz 111 -1.470446 1 Dy gxzzz
104 -1.039097 1 Dy gxxxz 150 -0.987270 2 Cl dxz
58 -0.899125 1 Dy dxz 141 0.782786 2 Cl pz
99 0.648841 1 Dy fyyz 101 0.651133 1 Dy fzzz
Vector 71 Occ=0.000000D+00 E= 7.694395D-01
MO Center= -4.9D-02, -4.5D-05, -1.7D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.781609 2 Cl s 50 2.628520 1 Dy dxx
26 -2.533806 1 Dy px 9 -2.448012 1 Dy s
121 -2.428187 2 Cl s 139 -2.349017 2 Cl px
56 -2.055265 1 Dy dxx 114 1.953374 1 Dy gyyzz
129 1.719893 2 Cl s 102 -1.656183 1 Dy gxxxx
Vector 72 Occ=0.000000D+00 E= 9.199558D-01
MO Center= -6.5D-01, 1.0D-04, -2.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 72.999110 1 Dy s 53 -20.964008 1 Dy dyy
55 -20.940546 1 Dy dzz 56 -20.452860 1 Dy dxx
59 -20.548945 1 Dy dyy 61 -20.550920 1 Dy dzz
50 -19.769302 1 Dy dxx 114 10.851992 1 Dy gyyzz
105 10.341498 1 Dy gxxyy 107 10.326932 1 Dy gxxzz
Vector 73 Occ=0.000000D+00 E= 1.037415D+00
MO Center= -4.9D-01, 4.8D-05, 3.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.024909 1 Dy dyz 106 -10.289830 1 Dy gxxyz
113 -10.265500 1 Dy gyyyz 115 -10.264111 1 Dy gyzzz
55 -8.146471 1 Dy dzz 53 8.092646 1 Dy dyy
48 -4.924445 1 Dy dyz 107 4.932304 1 Dy gxxzz
105 -4.882477 1 Dy gxxyy 112 -4.893611 1 Dy gyyyy
Vector 74 Occ=0.000000D+00 E= 1.042476D+00
MO Center= -4.9D-01, -1.6D-05, -4.8D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.294939 1 Dy dyz 106 -9.853016 1 Dy gxxyz
113 -9.833028 1 Dy gyyyz 115 -9.832213 1 Dy gyzzz
53 -8.545176 1 Dy dyy 55 8.540103 1 Dy dzz
105 5.173028 1 Dy gxxyy 107 -5.157727 1 Dy gxxzz
112 5.152257 1 Dy gyyyy 116 -5.157312 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.131103D+00
MO Center= -4.0D-01, 4.0D-04, 3.8D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.138943 1 Dy dxy 103 -14.645093 1 Dy gxxxy
108 -14.287960 1 Dy gxyyy 110 -14.288514 1 Dy gxyzz
45 -6.995566 1 Dy dxy 57 -2.137394 1 Dy dxy
39 1.375545 1 Dy dxy 131 0.510567 2 Cl py
33 0.351968 1 Dy dxy 30 -0.304702 1 Dy py
Vector 76 Occ=0.000000D+00 E= 1.131591D+00
MO Center= -4.0D-01, -6.4D-04, 8.8D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.143935 1 Dy dxz 104 -14.648500 1 Dy gxxxz
109 -14.293361 1 Dy gxyyz 111 -14.292197 1 Dy gxzzz
46 -6.996587 1 Dy dxz 58 -2.137113 1 Dy dxz
40 1.376155 1 Dy dxz 132 0.510475 2 Cl pz
54 -0.390587 1 Dy dyz 9 -0.376855 1 Dy s
Vector 77 Occ=0.000000D+00 E= 1.283971D+00
MO Center= -1.8D-01, 1.5D-04, -9.3D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 22.476054 1 Dy s 53 -15.102510 1 Dy dyy
55 -15.124682 1 Dy dzz 114 13.325896 1 Dy gyyzz
56 -7.132796 1 Dy dxx 112 6.658092 1 Dy gyyyy
116 6.671389 1 Dy gzzzz 59 -5.612297 1 Dy dyy
61 -5.610822 1 Dy dzz 44 -4.231714 1 Dy dxx
Vector 78 Occ=0.000000D+00 E= 1.444223D+00
MO Center= 5.8D-01, -6.1D-05, -1.1D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.172467 2 Cl s 9 -6.200562 1 Dy s
50 3.982101 1 Dy dxx 23 -3.833870 1 Dy px
151 -2.754317 2 Cl dyy 153 -2.754303 2 Cl dzz
148 -2.712734 2 Cl dxx 102 -2.477380 1 Dy gxxxx
92 1.884445 1 Dy fxxx 85 1.789664 1 Dy fxyy
Vector 79 Occ=0.000000D+00 E= 1.467749D+00
MO Center= -4.9D-01, 6.6D-05, 1.8D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.635354 1 Dy gyyzz 113 2.399307 1 Dy gyyyz
115 -2.335456 1 Dy gyzzz 116 -0.462462 1 Dy gzzzz
112 -0.438887 1 Dy gyyyy 106 -0.191661 1 Dy gxxyz
110 0.161430 1 Dy gxyzz 25 -0.086463 1 Dy pz
105 -0.077479 1 Dy gxxyy 107 0.069298 1 Dy gxxzz
Vector 80 Occ=0.000000D+00 E= 1.467760D+00
MO Center= -4.9D-01, 4.3D-05, 1.7D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.521762 1 Dy gyyzz 115 1.786406 1 Dy gyzzz
113 -1.751367 1 Dy gyyyz 112 -0.620643 1 Dy gyyyy
116 -0.594453 1 Dy gzzzz 9 -0.140310 1 Dy s
109 -0.122783 1 Dy gxyyz 107 -0.109162 1 Dy gxxzz
24 0.088756 1 Dy py 50 0.085372 1 Dy dxx
Vector 81 Occ=0.000000D+00 E= 1.481556D+00
MO Center= -4.7D-01, -1.2D-03, -5.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.262083 1 Dy gxyyz 110 1.837264 1 Dy gxyzz
111 -1.701054 1 Dy gxzzz 106 -1.686394 1 Dy gxxyz
105 -1.280394 1 Dy gxxyy 107 1.277046 1 Dy gxxzz
108 -0.571594 1 Dy gxyyy 115 0.424448 1 Dy gyzzz
116 -0.269842 1 Dy gzzzz 113 0.247132 1 Dy gyyyz
Vector 82 Occ=0.000000D+00 E= 1.481824D+00
MO Center= -4.8D-01, 2.3D-03, -3.8D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.107295 1 Dy gxyzz 109 -2.694257 1 Dy gxyyz
106 -2.358440 1 Dy gxxyz 108 -1.783502 1 Dy gxyyy
111 0.888557 1 Dy gxzzz 115 0.532379 1 Dy gyzzz
113 0.410380 1 Dy gyyyz 105 -0.223943 1 Dy gxxyy
107 0.194174 1 Dy gxxzz 114 -0.163252 1 Dy gyyzz
Vector 83 Occ=0.000000D+00 E= 1.482844D+00
MO Center= -4.6D-01, -1.2D-03, 4.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.871618 1 Dy gxxyz 110 2.995979 1 Dy gxyzz
107 -1.913656 1 Dy gxxzz 105 1.864345 1 Dy gxxyy
109 1.803898 1 Dy gxyyz 108 -0.894104 1 Dy gxyyy
115 -0.803857 1 Dy gyzzz 113 -0.731727 1 Dy gyyyz
111 -0.702927 1 Dy gxzzz 112 -0.401713 1 Dy gyyyy
Vector 84 Occ=0.000000D+00 E= 1.484501D+00
MO Center= -4.5D-01, -2.6D-04, 1.6D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.343895 1 Dy gxxyz 105 -2.324609 1 Dy gxxyy
107 2.290644 1 Dy gxxzz 109 -1.086420 1 Dy gxyyz
110 0.941348 1 Dy gxyzz 113 -0.883039 1 Dy gyyyz
115 -0.819406 1 Dy gyzzz 116 -0.470549 1 Dy gzzzz
112 0.433000 1 Dy gyyyy 111 0.410907 1 Dy gxzzz
Vector 85 Occ=0.000000D+00 E= 1.505225D+00
MO Center= -2.5D-01, 1.2D-04, 1.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.048071 1 Dy gxxxy 108 -1.930206 1 Dy gxyyy
109 1.889755 1 Dy gxyyz 104 -1.866121 1 Dy gxxxz
110 -1.823416 1 Dy gxyzz 111 1.674728 1 Dy gxzzz
24 0.564487 1 Dy py 25 -0.505854 1 Dy pz
51 0.413684 1 Dy dxy 52 -0.371313 1 Dy dxz
Vector 86 Occ=0.000000D+00 E= 1.505448D+00
MO Center= -2.5D-01, -3.0D-04, 8.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.048945 1 Dy gxxxz 111 -1.964765 1 Dy gxzzz
103 1.859032 1 Dy gxxxy 110 -1.828124 1 Dy gxyzz
109 -1.726012 1 Dy gxyyz 108 -1.703097 1 Dy gxyyy
25 0.567634 1 Dy pz 24 0.524087 1 Dy py
52 0.414726 1 Dy dxz 51 0.381848 1 Dy dxy
Vector 87 Occ=0.000000D+00 E= 1.560191D+00
MO Center= -7.8D-01, -3.2D-03, 2.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 39.532964 1 Dy s 50 -17.321801 1 Dy dxx
53 -15.873498 1 Dy dyy 55 -15.862879 1 Dy dzz
105 11.638197 1 Dy gxxyy 107 11.631344 1 Dy gxxzz
56 -10.691557 1 Dy dxx 59 -10.713163 1 Dy dyy
61 -10.713743 1 Dy dzz 114 10.693088 1 Dy gyyzz
Vector 88 Occ=0.000000D+00 E= 1.582878D+00
MO Center= -5.0D-01, -9.7D-03, -4.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.538317 1 Dy py 25 7.174587 1 Dy pz
93 -4.864196 1 Dy fxxy 98 -4.863458 1 Dy fyyy
100 -4.864515 1 Dy fyzz 83 -4.811332 1 Dy fxxy
88 -4.785790 1 Dy fyyy 90 -4.784052 1 Dy fyzz
94 -3.024831 1 Dy fxxz 99 -3.021204 1 Dy fyyz
Vector 89 Occ=0.000000D+00 E= 1.584161D+00
MO Center= -5.0D-01, 1.3D-02, -2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.534420 1 Dy pz 24 -7.180624 1 Dy py
94 -4.860646 1 Dy fxxz 99 -4.861978 1 Dy fyyz
101 -4.860305 1 Dy fzzz 84 -4.811444 1 Dy fxxz
89 -4.782948 1 Dy fyyz 91 -4.785540 1 Dy fzzz
93 3.025677 1 Dy fxxy 98 3.026233 1 Dy fyyy
Vector 90 Occ=0.000000D+00 E= 1.668515D+00
MO Center= 8.7D-01, -2.3D-04, 1.0D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 37.272326 1 Dy s 50 -15.029082 1 Dy dxx
53 -14.764314 1 Dy dyy 55 -14.755072 1 Dy dzz
114 10.400897 1 Dy gyyzz 122 10.451570 2 Cl s
59 -9.931438 1 Dy dyy 61 -9.931944 1 Dy dzz
56 -9.772049 1 Dy dxx 105 8.225426 1 Dy gxxyy
Vector 91 Occ=0.000000D+00 E= 1.832579D+00
MO Center= 2.4D-01, -1.4D-05, 2.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.891453 1 Dy s 50 -16.922038 1 Dy dxx
53 -13.708448 1 Dy dyy 55 -13.683743 1 Dy dzz
105 11.104515 1 Dy gxxyy 107 11.088424 1 Dy gxxzz
59 -9.289099 1 Dy dyy 61 -9.290373 1 Dy dzz
23 8.855726 1 Dy px 114 8.898024 1 Dy gyyzz
Vector 92 Occ=0.000000D+00 E= 2.102824D+00
MO Center= 1.6D+00, -3.5D-04, -1.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.947191 2 Cl py 134 1.800075 2 Cl py
83 1.329182 1 Dy fxxy 140 1.238242 2 Cl py
108 -1.130576 1 Dy gxyyy 110 -1.130493 1 Dy gxyzz
51 1.110647 1 Dy dxy 124 -0.705561 2 Cl py
24 -0.693523 1 Dy py 131 -0.593939 2 Cl py
Vector 93 Occ=0.000000D+00 E= 2.102944D+00
MO Center= 1.7D+00, 3.8D-04, -1.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.950160 2 Cl pz 135 1.802780 2 Cl pz
84 1.319327 1 Dy fxxz 141 1.239570 2 Cl pz
109 -1.123277 1 Dy gxyyz 111 -1.123859 1 Dy gxzzz
52 1.099831 1 Dy dxz 125 -0.706603 2 Cl pz
25 -0.694802 1 Dy pz 132 -0.594614 2 Cl pz
Vector 94 Occ=0.000000D+00 E= 2.137250D+00
MO Center= 5.7D-01, -1.1D-03, 7.0D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.770479 1 Dy fxyz 96 -1.371043 1 Dy fxyz
85 1.307489 1 Dy fxyy 87 -1.306178 1 Dy fxzz
146 0.901650 2 Cl dyz 66 -0.868166 1 Dy fxyz
54 0.696334 1 Dy dyz 95 -0.657229 1 Dy fxyy
97 0.636208 1 Dy fxzz 113 -0.547099 1 Dy gyyyz
Vector 95 Occ=0.000000D+00 E= 2.144020D+00
MO Center= 7.3D-01, 2.5D-04, 6.0D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.458932 1 Dy fxyz 85 -1.300612 1 Dy fxyy
87 1.301702 1 Dy fxzz 96 -1.197861 1 Dy fxyz
146 0.913110 2 Cl dyz 66 -0.774824 1 Dy fxyz
54 0.680382 1 Dy dyz 97 -0.636147 1 Dy fxzz
95 0.631569 1 Dy fxyy 152 -0.549520 2 Cl dyz
Vector 96 Occ=0.000000D+00 E= 2.165018D+00
MO Center= -4.2D-01, 1.9D-03, -1.4D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.051746 1 Dy fyyz 99 -1.619634 1 Dy fyyz
91 -0.996179 1 Dy fzzz 69 -0.944581 1 Dy fyyz
51 -0.904552 1 Dy dxy 108 0.598441 1 Dy gxyyy
110 0.598183 1 Dy gxyzz 103 0.583871 1 Dy gxxxy
79 -0.544292 1 Dy fyyz 101 0.528370 1 Dy fzzz
Vector 97 Occ=0.000000D+00 E= 2.167379D+00
MO Center= -4.6D-01, 6.0D-04, -2.6D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.050210 1 Dy fyzz 100 -1.622072 1 Dy fyzz
88 -1.055068 1 Dy fyyy 70 -0.944322 1 Dy fyzz
52 -0.610940 1 Dy dxz 98 0.554821 1 Dy fyyy
80 -0.545812 1 Dy fyzz 109 0.405672 1 Dy gxyyz
111 0.405391 1 Dy gxzzz 104 0.392700 1 Dy gxxxz
Vector 98 Occ=0.000000D+00 E= 2.171425D+00
MO Center= 6.3D-01, -8.8D-04, -2.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953145 1 Dy dxy 108 -2.643001 1 Dy gxyyy
110 -2.643008 1 Dy gxyzz 103 -2.518776 1 Dy gxxxy
83 2.071832 1 Dy fxxy 52 1.663013 1 Dy dxz
109 -1.110709 1 Dy gxyyz 111 -1.112084 1 Dy gxzzz
93 -1.082918 1 Dy fxxy 104 -1.059597 1 Dy gxxxz
Vector 99 Occ=0.000000D+00 E= 2.172009D+00
MO Center= 6.5D-01, -6.2D-04, -5.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.017971 1 Dy dxz 109 -2.689016 1 Dy gxyyz
111 -2.688706 1 Dy gxzzz 104 -2.556105 1 Dy gxxxz
84 2.107691 1 Dy fxxz 51 -1.651931 1 Dy dxy
108 1.105250 1 Dy gxyyy 110 1.106264 1 Dy gxyzz
94 -1.093034 1 Dy fxxz 103 1.051004 1 Dy gxxxy
Vector 100 Occ=0.000000D+00 E= 2.195062D+00
MO Center= -4.9D-01, 1.5D-04, -1.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.637136 1 Dy dyz 106 -12.077851 1 Dy gxxyz
113 -12.035401 1 Dy gyyyz 115 -12.034536 1 Dy gyzzz
53 8.380976 1 Dy dyy 55 -8.413971 1 Dy dzz
107 5.847768 1 Dy gxxzz 112 -5.744300 1 Dy gyyyy
116 5.715996 1 Dy gzzzz 105 -5.653352 1 Dy gxxyy
Vector 101 Occ=0.000000D+00 E= 2.200679D+00
MO Center= -4.9D-01, -5.0D-05, -8.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.750782 1 Dy dyz 106 -11.477925 1 Dy gxxyz
113 -11.433768 1 Dy gyyyz 115 -11.433726 1 Dy gyzzz
53 -8.799710 1 Dy dyy 55 8.795744 1 Dy dzz
105 6.080526 1 Dy gxxyy 116 -6.016650 1 Dy gzzzz
107 -5.976308 1 Dy gxxzz 112 5.993632 1 Dy gyyyy
Vector 102 Occ=0.000000D+00 E= 2.231668D+00
MO Center= 4.7D-01, -9.2D-04, 2.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 6.848780 1 Dy dxx 102 -4.020707 1 Dy gxxxx
107 -3.298413 1 Dy gxxzz 114 3.083572 1 Dy gyyzz
105 -3.053807 1 Dy gxxyy 122 2.856186 2 Cl s
53 -2.189596 1 Dy dyy 95 2.033386 1 Dy fxyy
55 -1.987500 1 Dy dzz 23 -1.888342 1 Dy px
Vector 103 Occ=0.000000D+00 E= 2.232695D+00
MO Center= 8.7D-01, 2.5D-04, 7.5D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.462439 1 Dy dxx 86 2.301177 1 Dy fxyz
105 -1.516612 1 Dy gxxyy 102 -1.446367 1 Dy gxxxx
96 -1.352079 1 Dy fxyz 87 -1.306850 1 Dy fxzz
97 1.301232 1 Dy fxzz 114 1.114006 1 Dy gyyzz
55 -1.074385 1 Dy dzz 122 1.043745 2 Cl s
Vector 104 Occ=0.000000D+00 E= 2.238251D+00
MO Center= 7.7D-01, 1.6D-05, -1.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.479034 1 Dy fxyz 96 -1.436292 1 Dy fxyz
85 -1.332919 1 Dy fxyy 87 1.308218 1 Dy fxzz
146 -0.931603 2 Cl dyz 95 0.805527 1 Dy fxyy
66 -0.757459 1 Dy fxyz 97 -0.724694 1 Dy fxzz
106 -0.688176 1 Dy gxxyz 152 0.644586 2 Cl dyz
Vector 105 Occ=0.000000D+00 E= 2.251967D+00
MO Center= -4.1D-01, -1.4D-05, 7.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.144579 1 Dy dxy 103 -16.971627 1 Dy gxxxy
108 -17.032855 1 Dy gxyyy 110 -17.032382 1 Dy gxyzz
52 -6.973439 1 Dy dxz 104 4.706883 1 Dy gxxxz
109 4.721216 1 Dy gxyyz 111 4.724892 1 Dy gxzzz
45 -4.269268 1 Dy dxy 57 -1.332130 1 Dy dxy
Vector 106 Occ=0.000000D+00 E= 2.252393D+00
MO Center= -4.1D-01, -3.1D-04, -1.2D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 25.125320 1 Dy dxz 104 -16.959522 1 Dy gxxxz
109 -17.021524 1 Dy gxyyz 111 -17.019596 1 Dy gxzzz
51 6.990514 1 Dy dxy 103 -4.718451 1 Dy gxxxy
108 -4.735429 1 Dy gxyyy 110 -4.734608 1 Dy gxyzz
46 -4.264423 1 Dy dxz 58 -1.331031 1 Dy dxz
Vector 107 Occ=0.000000D+00 E= 2.297462D+00
MO Center= 5.7D-01, 1.2D-04, -3.5D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.810419 1 Dy dxx 9 -10.157382 1 Dy s
102 -10.186287 1 Dy gxxxx 114 6.744489 1 Dy gyyzz
105 -6.596530 1 Dy gxxyy 107 -6.576117 1 Dy gxxzz
122 -3.426623 2 Cl s 116 3.382182 1 Dy gzzzz
112 3.362482 1 Dy gyyyy 8 -3.181048 1 Dy s
Vector 108 Occ=0.000000D+00 E= 2.429148D+00
MO Center= 1.0D+00, -2.0D-04, 2.4D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.936291 1 Dy dxy 108 -3.772346 1 Dy gxyyy
110 -3.772511 1 Dy gxyzz 103 -2.390460 1 Dy gxxxy
83 -1.803054 1 Dy fxxy 93 1.780614 1 Dy fxxy
143 -1.479764 2 Cl dxy 149 1.415191 2 Cl dxy
52 1.156324 1 Dy dxz 45 -1.065304 1 Dy dxy
Vector 109 Occ=0.000000D+00 E= 2.429576D+00
MO Center= 1.0D+00, 3.8D-04, -1.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.932083 1 Dy dxz 109 -3.769518 1 Dy gxyyz
111 -3.769283 1 Dy gxzzz 104 -2.388696 1 Dy gxxxz
84 -1.809548 1 Dy fxxz 94 1.783389 1 Dy fxxz
144 -1.477078 2 Cl dxz 150 1.413531 2 Cl dxz
51 -1.149908 1 Dy dxy 46 -1.064151 1 Dy dxz
Vector 110 Occ=0.000000D+00 E= 2.527364D+00
MO Center= 8.2D-01, -1.7D-05, 8.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.927900 1 Dy dxx 102 -7.515891 1 Dy gxxxx
9 -7.222515 1 Dy s 114 6.024806 1 Dy gyyzz
105 -5.018969 1 Dy gxxyy 107 -5.013843 1 Dy gxxzz
112 3.009954 1 Dy gyyyy 116 3.014912 1 Dy gzzzz
53 -2.931876 1 Dy dyy 55 -2.939048 1 Dy dzz
Vector 111 Occ=0.000000D+00 E= 3.021681D+00
MO Center= 7.6D-01, -3.9D-05, 3.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 15.527308 1 Dy dxx 114 8.763751 1 Dy gyyzz
102 -8.279744 1 Dy gxxxx 105 -6.465762 1 Dy gxxyy
107 -6.466673 1 Dy gxxzz 53 -6.250383 1 Dy dyy
55 -6.249426 1 Dy dzz 8 -4.628857 1 Dy s
112 4.382150 1 Dy gyyyy 116 4.381458 1 Dy gzzzz
Vector 112 Occ=0.000000D+00 E= 3.583731D+00
MO Center= -8.6D-01, -1.6D-04, 1.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 32.127478 1 Dy s 50 -24.079260 1 Dy dxx
105 22.062876 1 Dy gxxyy 107 22.059424 1 Dy gxxzz
114 17.311216 1 Dy gyyzz 53 -16.788438 1 Dy dyy
55 -16.783896 1 Dy dzz 102 13.069472 1 Dy gxxxx
8 -8.820913 1 Dy s 112 8.656716 1 Dy gyyyy
Vector 113 Occ=0.000000D+00 E= 3.911343D+00
MO Center= -4.9D-01, -1.9D-03, -1.3D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.389961 1 Dy py 21 13.221359 1 Dy py
83 -11.470570 1 Dy fxxy 88 -11.475152 1 Dy fyyy
90 -11.472546 1 Dy fyzz 25 9.338131 1 Dy pz
22 8.579709 1 Dy pz 84 -7.443147 1 Dy fxxz
89 -7.452696 1 Dy fyyz 91 -7.444131 1 Dy fzzz
Vector 114 Occ=0.000000D+00 E= 3.913416D+00
MO Center= -4.9D-01, 2.8D-03, -4.3D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.384593 1 Dy pz 22 13.229293 1 Dy pz
84 -11.473548 1 Dy fxxz 89 -11.472332 1 Dy fyyz
91 -11.476199 1 Dy fzzz 24 -9.338201 1 Dy py
21 -8.588280 1 Dy py 83 7.448890 1 Dy fxxy
88 7.448803 1 Dy fyyy 90 7.451273 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 4.002163D+00
MO Center= -8.7D-02, -7.7D-04, 4.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.266557 1 Dy px 20 15.294570 1 Dy px
85 -13.912159 1 Dy fxyy 87 -13.910835 1 Dy fxzz
82 -13.768304 1 Dy fxxx 9 12.428264 1 Dy s
50 -10.473467 1 Dy dxx 105 7.615424 1 Dy gxxyy
107 7.614522 1 Dy gxxzz 92 -6.385971 1 Dy fxxx
Vector 116 Occ=0.000000D+00 E= 4.333340D+00
MO Center= 2.0D+00, -3.7D-06, 1.7D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.715173 2 Cl s 121 7.150450 2 Cl s
148 -4.087985 2 Cl dxx 151 -4.004954 2 Cl dyy
153 -4.004951 2 Cl dzz 120 -3.691833 2 Cl s
142 -3.178352 2 Cl dxx 145 -3.184564 2 Cl dyy
147 -3.184569 2 Cl dzz 23 -2.822948 1 Dy px
Vector 117 Occ=0.000000D+00 E= 6.985591D+00
MO Center= -4.9D-01, 8.3D-05, 9.2D-05, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.718713 1 Dy fyyz 89 -2.586780 1 Dy fyyz
69 -1.972959 1 Dy fyyz 81 -1.211449 1 Dy fzzz
91 0.860132 1 Dy fzzz 99 0.834850 1 Dy fyyz
71 0.644867 1 Dy fzzz 77 0.419472 1 Dy fxzz
75 -0.415260 1 Dy fxyy 85 0.293951 1 Dy fxyy
Vector 118 Occ=0.000000D+00 E= 6.989932D+00
MO Center= -4.9D-01, -7.5D-05, -1.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.489564 1 Dy fyzz 90 -2.438059 1 Dy fyzz
70 -1.853722 1 Dy fyzz 76 -1.557812 1 Dy fxyz
78 -1.201600 1 Dy fyyy 86 1.091832 1 Dy fxyz
88 0.840776 1 Dy fyyy 66 0.826211 1 Dy fxyz
100 0.778944 1 Dy fyzz 77 0.721524 1 Dy fxzz
Vector 119 Occ=0.000000D+00 E= 6.995414D+00
MO Center= -4.9D-01, 1.1D-05, -7.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.176346 1 Dy fxyz 86 -2.926188 1 Dy fxyz
66 -2.216036 1 Dy fxyz 75 2.012364 1 Dy fxyy
77 -1.887762 1 Dy fxzz 85 -1.397771 1 Dy fxyy
87 1.334875 1 Dy fxzz 80 1.287848 1 Dy fyzz
65 -1.064452 1 Dy fxyy 67 1.005023 1 Dy fxzz
Vector 120 Occ=0.000000D+00 E= 7.019507D+00
MO Center= -4.9D-01, -1.3D-04, -8.9D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.137300 1 Dy fxyz 86 -2.894058 1 Dy fxyz
66 -2.199503 1 Dy fxyz 77 2.201984 1 Dy fxzz
75 -2.189021 1 Dy fxyy 85 1.533298 1 Dy fxyy
87 -1.538225 1 Dy fxzz 67 -1.170230 1 Dy fxzz
65 1.164165 1 Dy fxyy 96 0.932038 1 Dy fxyz
Vector 121 Occ=0.000000D+00 E= 7.042086D+00
MO Center= -4.9D-01, 7.2D-04, 1.3D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.602648 1 Dy fxxy 83 -2.647561 1 Dy fxxy
63 -1.900730 1 Dy fxxy 74 1.357882 1 Dy fxxz
84 -1.013793 1 Dy fxxz 93 0.929797 1 Dy fxxy
78 -0.916692 1 Dy fyyy 80 -0.904795 1 Dy fyzz
64 -0.718084 1 Dy fxxz 88 0.605882 1 Dy fyyy
Vector 122 Occ=0.000000D+00 E= 7.045679D+00
MO Center= -4.9D-01, -1.1D-03, 4.5D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.600860 1 Dy fxxz 84 -2.635843 1 Dy fxxz
64 -1.899474 1 Dy fxxz 73 -1.387302 1 Dy fxxy
83 0.998145 1 Dy fxxy 79 -0.970915 1 Dy fyyz
94 0.930485 1 Dy fxxz 81 -0.891225 1 Dy fzzz
63 0.729973 1 Dy fxxy 89 0.653075 1 Dy fyyz
Vector 123 Occ=0.000000D+00 E= 7.100667D+00
MO Center= -4.9D-01, 2.5D-03, -4.6D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.513274 1 Dy dyz 42 -3.008804 1 Dy dyz
106 -2.785198 1 Dy gxxyz 113 -2.785124 1 Dy gyyyz
115 -2.785151 1 Dy gyzzz 53 1.781579 1 Dy dyy
41 -1.549175 1 Dy dyy 48 1.541179 1 Dy dyz
36 1.483341 1 Dy dyz 107 1.456977 1 Dy gxxzz
Vector 124 Occ=0.000000D+00 E= 7.116752D+00
MO Center= -6.3D-01, -1.8D-02, -3.6D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.189067 1 Dy dzz 114 -1.953596 1 Dy gyyzz
116 -1.722695 1 Dy gzzzz 50 -1.696805 1 Dy dxx
38 1.590907 1 Dy dxx 75 1.528781 1 Dy fxyy
77 1.527869 1 Dy fxzz 43 -1.421338 1 Dy dzz
102 1.314256 1 Dy gxxxx 85 -1.289200 1 Dy fxyy
Vector 125 Occ=0.000000D+00 E= 7.121807D+00
MO Center= -5.2D-01, 1.2D-02, 3.0D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.334399 1 Dy dyz 42 -2.867059 1 Dy dyz
106 -2.644202 1 Dy gxxyz 113 -2.644303 1 Dy gyyyz
115 -2.644327 1 Dy gyzzz 53 -2.079346 1 Dy dyy
112 1.639436 1 Dy gyyyy 41 1.528889 1 Dy dyy
48 1.468996 1 Dy dyz 36 1.414502 1 Dy dyz
Vector 126 Occ=0.000000D+00 E= 7.125534D+00
MO Center= -4.9D-01, 1.5D-02, 2.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.577411 1 Dy dxy 39 -3.956229 1 Dy dxy
103 -3.634349 1 Dy gxxxy 108 -3.636421 1 Dy gxyyy
110 -3.636425 1 Dy gxyzz 45 2.033047 1 Dy dxy
33 1.950770 1 Dy dxy 52 1.156695 1 Dy dxz
40 -0.998462 1 Dy dxz 104 -0.917970 1 Dy gxxxz
Vector 127 Occ=0.000000D+00 E= 7.128970D+00
MO Center= -5.0D-01, -1.0D-02, 3.2D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.570173 1 Dy dxz 40 -3.951180 1 Dy dxz
104 -3.628054 1 Dy gxxxz 109 -3.631074 1 Dy gxyyz
111 -3.631129 1 Dy gxzzz 46 2.030126 1 Dy dxz
34 1.948628 1 Dy dxz 51 -1.263603 1 Dy dxy
54 -1.169761 1 Dy dyz 39 1.093014 1 Dy dxy
Vector 128 Occ=0.000000D+00 E= 7.233198D+00
MO Center= -3.4D-01, -6.6D-04, 7.3D-05, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.286634 1 Dy s 9 -6.490270 1 Dy s
105 -4.873211 1 Dy gxxyy 107 -4.849536 1 Dy gxxzz
114 -4.785372 1 Dy gyyzz 53 3.555301 1 Dy dyy
6 -3.535749 1 Dy s 55 3.525551 1 Dy dzz
50 3.279167 1 Dy dxx 47 -3.112144 1 Dy dyy
Vector 129 Occ=0.000000D+00 E= 7.294897D+00
MO Center= -4.7D-01, -1.6D-05, -1.3D-03, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.051187 1 Dy s 9 -11.303005 1 Dy s
105 -10.415651 1 Dy gxxyy 107 -10.411141 1 Dy gxxzz
114 -9.122173 1 Dy gyyzz 50 9.015642 1 Dy dxx
53 6.788593 1 Dy dyy 55 6.782915 1 Dy dzz
102 -5.582654 1 Dy gxxxx 6 -5.003591 1 Dy s
Vector 130 Occ=0.000000D+00 E= 8.262872D+00
MO Center= -7.0D-01, -2.8D-04, 1.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.345610 1 Dy s 9 -16.156410 1 Dy s
105 -14.892391 1 Dy gxxyy 107 -14.889904 1 Dy gxxzz
6 -14.480594 1 Dy s 114 -13.830740 1 Dy gyyzz
50 11.533480 1 Dy dxx 53 9.815976 1 Dy dyy
55 9.812893 1 Dy dzz 20 8.621605 1 Dy px
Vector 131 Occ=0.000000D+00 E= 8.452066D+00
MO Center= -4.9D-01, -3.1D-03, -2.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.202483 1 Dy py 22 20.684254 1 Dy pz
83 -16.976650 1 Dy fxxy 88 -16.986814 1 Dy fyyy
90 -16.982489 1 Dy fyzz 18 -11.753780 1 Dy py
24 11.668505 1 Dy py 84 -11.253193 1 Dy fxxz
89 -11.269976 1 Dy fyyz 91 -11.256796 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.455584D+00
MO Center= -4.9D-01, 4.7D-03, -7.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.181187 1 Dy pz 21 -20.692605 1 Dy py
84 -16.966027 1 Dy fxxz 89 -16.966482 1 Dy fyyz
91 -16.972677 1 Dy fzzz 19 -11.741043 1 Dy pz
25 11.656288 1 Dy pz 83 11.259712 1 Dy fxxy
88 11.261209 1 Dy fyyy 90 11.265557 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.539003D+00
MO Center= -2.8D-01, -1.4D-03, 7.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.899650 1 Dy px 82 -20.471518 1 Dy fxxx
85 -20.563216 1 Dy fxyy 87 -20.561234 1 Dy fxzz
23 14.919302 1 Dy px 17 -14.072076 1 Dy px
9 6.810999 1 Dy s 50 -5.656118 1 Dy dxx
8 -5.558559 1 Dy s 105 5.546444 1 Dy gxxyy
Vector 134 Occ=0.000000D+00 E= 1.413682D+01
MO Center= 2.0D+00, -1.2D-07, 5.9D-07, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 5.016645 2 Cl s 122 4.284429 2 Cl s
119 -3.140189 2 Cl s 142 -2.579602 2 Cl dxx
145 -2.578526 2 Cl dyy 147 -2.578526 2 Cl dzz
148 -1.848682 2 Cl dxx 151 -1.851326 2 Cl dyy
153 -1.851326 2 Cl dzz 120 1.378489 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.738361D+01
MO Center= -4.9D-01, 1.2D-03, 8.3D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.394758 1 Dy py 22 21.386590 1 Dy pz
83 -14.892198 1 Dy fxxy 88 -14.893019 1 Dy fyyy
90 -14.893187 1 Dy fyzz 73 -11.566574 1 Dy fxxy
78 -11.566469 1 Dy fyyy 80 -11.566266 1 Dy fyzz
84 -10.144810 1 Dy fxxz 89 -10.144872 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.739018D+01
MO Center= -4.9D-01, -2.1D-03, 3.0D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.220955 1 Dy pz 21 -21.410414 1 Dy py
84 -14.809302 1 Dy fxxz 89 -14.810645 1 Dy fyyz
91 -14.810351 1 Dy fzzz 74 -11.504807 1 Dy fxxz
79 -11.504046 1 Dy fyyz 81 -11.504406 1 Dy fzzz
83 10.155775 1 Dy fxxy 88 10.156576 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.744430D+01
MO Center= -5.3D-01, 8.8D-04, -4.1D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.391369 1 Dy px 82 -18.421232 1 Dy fxxx
85 -18.435448 1 Dy fxyy 87 -18.435592 1 Dy fxzz
72 -14.017363 1 Dy fxxx 75 -14.010324 1 Dy fxyy
77 -14.010139 1 Dy fxzz 23 10.019749 1 Dy px
14 4.493754 1 Dy px 17 3.838936 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.846751D+01
MO Center= -4.6D-01, -4.9D-05, 2.6D-04, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.277596 1 Dy s 8 -22.527426 1 Dy s
5 -21.284220 1 Dy s 9 14.806842 1 Dy s
105 13.461516 1 Dy gxxyy 107 13.461612 1 Dy gxxzz
114 12.461526 1 Dy gyyzz 38 -10.325831 1 Dy dxx
41 -10.232442 1 Dy dyy 43 -10.232078 1 Dy dzz
Vector 139 Occ=0.000000D+00 E= 2.566020D+01
MO Center= 2.0D+00, -3.3D-06, 3.7D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -2.499980 2 Cl pz 125 -2.475872 2 Cl pz
127 2.366126 2 Cl py 124 2.343309 2 Cl py
135 1.759052 2 Cl pz 134 -1.664869 2 Cl py
138 -0.917418 2 Cl pz 137 0.868299 2 Cl py
141 0.448703 2 Cl pz 140 -0.424679 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.566028D+01
MO Center= 2.0D+00, 2.3D-06, 2.3D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.499980 2 Cl py 124 2.475874 2 Cl py
128 2.366126 2 Cl pz 125 2.343310 2 Cl pz
134 -1.759055 2 Cl py 135 -1.664871 2 Cl pz
137 0.917423 2 Cl py 138 0.868301 2 Cl pz
140 -0.448705 2 Cl py 141 -0.424680 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.654276D+01
MO Center= 2.0D+00, 6.4D-07, -3.8D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.686679 1 Dy s 123 3.516159 2 Cl px
126 3.521526 2 Cl px 133 -2.653473 2 Cl px
53 -2.048693 1 Dy dyy 55 -2.048696 1 Dy dzz
114 2.051074 1 Dy gyyzz 136 1.665734 2 Cl px
50 1.107663 1 Dy dxx 112 1.025535 1 Dy gyyyy
Vector 142 Occ=0.000000D+00 E= 4.820065D+01
MO Center= -4.9D-01, 8.6D-05, 5.9D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 20.523378 1 Dy py 18 15.664445 1 Dy py
22 13.770043 1 Dy pz 73 -13.724115 1 Dy fxxy
78 -13.723883 1 Dy fyyy 80 -13.723807 1 Dy fyzz
19 10.509965 1 Dy pz 83 -9.545596 1 Dy fxxy
88 -9.546275 1 Dy fyyy 90 -9.546319 1 Dy fyzz
Vector 143 Occ=0.000000D+00 E= 4.820801D+01
MO Center= -4.9D-01, -1.4D-04, 2.1D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.443771 1 Dy pz 19 15.605224 1 Dy pz
21 -13.782447 1 Dy py 74 -13.671646 1 Dy fxxz
79 -13.671264 1 Dy fyyz 81 -13.671368 1 Dy fzzz
18 -10.520480 1 Dy py 84 -9.508511 1 Dy fxxz
89 -9.509278 1 Dy fyyz 91 -9.509216 1 Dy fzzz
Vector 144 Occ=0.000000D+00 E= 4.827478D+01
MO Center= -4.9D-01, 5.7D-05, -2.7D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.111399 1 Dy px 17 18.702265 1 Dy px
72 -16.599187 1 Dy fxxx 75 -16.594113 1 Dy fxyy
77 -16.594083 1 Dy fxzz 82 -11.816140 1 Dy fxxx
85 -11.827677 1 Dy fxyy 87 -11.827696 1 Dy fxzz
62 -9.608244 1 Dy fxxx 65 -9.609539 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.183867D+01
MO Center= -5.0D-01, 3.5D-07, -1.6D-06, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.435065 1 Dy s 32 -33.371734 1 Dy dxx
35 -33.384494 1 Dy dyy 37 -33.384483 1 Dy dzz
4 -22.376486 1 Dy s 8 -20.586132 1 Dy s
38 -15.878461 1 Dy dxx 41 -15.805463 1 Dy dyy
43 -15.805480 1 Dy dzz 9 14.547577 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.223497D+02
MO Center= -4.9D-01, -1.8D-05, -1.7D-04, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.435931 1 Dy px 62 16.099618 1 Dy fxxx
65 16.099521 1 Dy fxyy 67 16.099519 1 Dy fxzz
17 -9.470112 1 Dy px 16 -8.285551 1 Dy pz
64 -6.864390 1 Dy fxxz 69 -6.864404 1 Dy fyyz
71 -6.864408 1 Dy fzzz 72 5.645456 1 Dy fxxx
Vector 147 Occ=0.000000D+00 E= 1.223561D+02
MO Center= -4.9D-01, 8.7D-05, 3.8D-05, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.001869 1 Dy py 63 15.742567 1 Dy fxxy
68 15.742526 1 Dy fyyy 70 15.742534 1 Dy fyzz
18 -9.253709 1 Dy py 16 8.204402 1 Dy pz
64 6.797152 1 Dy fxxz 69 6.797088 1 Dy fyyz
71 6.797134 1 Dy fzzz 73 5.529297 1 Dy fxxy
Vector 148 Occ=0.000000D+00 E= 1.223623D+02
MO Center= -4.9D-01, -7.1D-05, 1.3D-04, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.643507 1 Dy pz 64 14.617092 1 Dy fxxz
69 14.617064 1 Dy fyyz 71 14.617050 1 Dy fzzz
15 -9.243204 1 Dy py 19 -8.591738 1 Dy pz
63 -7.657694 1 Dy fxxy 68 -7.657685 1 Dy fyyy
70 -7.657679 1 Dy fyzz 14 7.106550 1 Dy px
Vector 149 Occ=0.000000D+00 E= 1.236857D+02
MO Center= -5.0D-01, 1.2D-06, -4.6D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.236456 1 Dy s 4 -48.784031 1 Dy s
32 -48.036398 1 Dy dxx 35 -48.046629 1 Dy dyy
37 -48.046635 1 Dy dzz 3 34.980679 1 Dy s
5 20.085299 1 Dy s 8 -17.980308 1 Dy s
2 -17.483210 1 Dy s 38 -16.412416 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209128D+02
MO Center= 2.0D+00, 1.9D-09, -1.1D-08, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978647 2 Cl s 119 -1.764270 2 Cl s
117 -1.555199 2 Cl s 121 1.125520 2 Cl s
122 0.962858 2 Cl s 120 0.788431 2 Cl s
142 -0.611464 2 Cl dxx 145 -0.611430 2 Cl dyy
147 -0.611430 2 Cl dzz 148 -0.412735 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.766777D+02
MO Center= -4.9D-01, 3.8D-08, -3.5D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.196830 1 Dy s 3 27.400360 1 Dy s
4 -27.532354 1 Dy s 32 -20.903382 1 Dy dxx
35 -20.906433 1 Dy dyy 37 -20.906432 1 Dy dzz
2 -14.198066 1 Dy s 5 13.878621 1 Dy s
8 -5.873654 1 Dy s 38 -5.902995 1 Dy dxx
Vector 152 Occ=0.000000D+00 E= 6.091298D+02
MO Center= -4.9D-01, 5.6D-10, -2.3D-08, r^2= 9.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.340999 1 Dy s 3 20.160130 1 Dy s
4 -15.591862 1 Dy s 2 -13.074594 1 Dy s
32 -9.757279 1 Dy dxx 35 -9.758076 1 Dy dyy
37 -9.758076 1 Dy dzz 5 8.522708 1 Dy s
7 -2.512242 1 Dy s 38 -2.223360 1 Dy dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017196D+02
MO Center= 2.0D+00, -9.5D-10, 3.9D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653936 2 Cl s 117 0.411635 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.504564D+01
MO Center= -4.9D-01, -2.7D-06, 6.9D-06, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.066275 1 Dy s 5 -0.975648 1 Dy s
3 -0.568637 1 Dy s 6 -0.406971 1 Dy s
2 0.116169 1 Dy s 1 -0.040605 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.077915D+01
MO Center= -4.9D-01, 9.4D-06, -2.3D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.558221 1 Dy py 16 0.427101 1 Dy pz
12 0.244026 1 Dy py 13 0.186722 1 Dy pz
14 -0.125179 1 Dy px 11 -0.054751 1 Dy px
21 -0.040355 1 Dy py 22 -0.030911 1 Dy pz
Vector 4 Occ=1.000000D+00 E=-1.077531D+01
MO Center= -4.9D-01, -9.1D-06, 3.5D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -0.458792 1 Dy pz 15 0.427625 1 Dy py
14 0.341301 1 Dy px 13 -0.200496 1 Dy pz
12 0.186864 1 Dy py 11 0.149232 1 Dy px
22 0.033100 1 Dy pz 21 -0.030817 1 Dy py
20 -0.025264 1 Dy px
Vector 5 Occ=1.000000D+00 E=-1.076735D+01
MO Center= -4.9D-01, -7.3D-07, -1.6D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.614702 1 Dy px 16 0.342014 1 Dy pz
11 0.268560 1 Dy px 13 0.149346 1 Dy pz
15 -0.123827 1 Dy py 12 -0.054063 1 Dy py
20 -0.045069 1 Dy px
Vector 6 Occ=1.000000D+00 E=-9.631893D+00
MO Center= 2.0D+00, -4.2D-07, 1.4D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612448 2 Cl s 119 0.500857 2 Cl s
118 -0.327309 2 Cl s 117 -0.121783 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.391461D+00
MO Center= 2.0D+00, 1.2D-06, -5.0D-07, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.233758 2 Cl px 126 0.333574 2 Cl px
133 0.052501 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.389146D+00
MO Center= 2.0D+00, -5.7D-08, 6.2D-08, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.899489 2 Cl py 125 -0.844680 2 Cl pz
127 0.243166 2 Cl py 128 -0.228349 2 Cl pz
134 0.038089 2 Cl py 135 -0.035768 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.389125D+00
MO Center= 2.0D+00, -8.0D-07, -8.4D-07, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.899494 2 Cl pz 124 0.844681 2 Cl py
128 0.243167 2 Cl pz 127 0.228349 2 Cl py
135 0.038087 2 Cl pz 134 0.035766 2 Cl py
Vector 10 Occ=1.000000D+00 E=-5.679375D+00
MO Center= -4.9D-01, 8.3D-06, 5.7D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.700852 1 Dy dyz 33 -0.628880 1 Dy dxy
34 -0.540386 1 Dy dxz 37 0.368921 1 Dy dzz
35 -0.353611 1 Dy dyy 42 0.262280 1 Dy dyz
39 -0.235263 1 Dy dxy 40 -0.202098 1 Dy dxz
43 0.138021 1 Dy dzz 41 -0.132396 1 Dy dyy
Vector 11 Occ=1.000000D+00 E=-5.662605D+00
MO Center= -4.9D-01, -5.9D-05, 8.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.141965 1 Dy dxz 40 0.428386 1 Dy dxz
33 -0.416110 1 Dy dxy 35 -0.266324 1 Dy dyy
37 0.170626 1 Dy dzz 39 -0.156086 1 Dy dxy
41 -0.099826 1 Dy dyy 46 0.096584 1 Dy dxz
32 0.095385 1 Dy dxx 43 0.064175 1 Dy dzz
Vector 12 Occ=1.000000D+00 E=-5.661605D+00
MO Center= -4.9D-01, 5.0D-05, -1.3D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.049960 1 Dy dxy 36 0.584286 1 Dy dyz
39 0.394174 1 Dy dxy 35 -0.266064 1 Dy dyy
42 0.219469 1 Dy dyz 37 0.200831 1 Dy dzz
34 0.155513 1 Dy dxz 41 -0.099931 1 Dy dyy
45 0.088546 1 Dy dxy 43 0.075475 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.643842D+00
MO Center= -4.9D-01, 4.3D-06, -7.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.895604 1 Dy dyz 37 -0.513390 1 Dy dzz
35 0.355597 1 Dy dyy 42 0.338537 1 Dy dyz
43 -0.193904 1 Dy dzz 34 0.182700 1 Dy dxz
33 -0.168649 1 Dy dxy 32 0.158274 1 Dy dxx
41 0.134539 1 Dy dyy 48 0.075429 1 Dy dyz
Vector 14 Occ=1.000000D+00 E=-5.637790D+00
MO Center= -4.9D-01, -1.6D-06, -9.0D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.726280 1 Dy dxx 35 -0.414822 1 Dy dyy
37 -0.310023 1 Dy dzz 38 0.274835 1 Dy dxx
36 -0.240911 1 Dy dyz 34 -0.214358 1 Dy dxz
41 -0.156854 1 Dy dyy 43 -0.116982 1 Dy dzz
42 -0.091505 1 Dy dyz 40 -0.081369 1 Dy dxz
Vector 15 Occ=1.000000D+00 E=-2.237212D+00
MO Center= -5.0D-01, 1.3D-05, -6.6D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731291 1 Dy s 4 -0.438403 1 Dy s
8 -0.409395 1 Dy s 9 -0.330780 1 Dy s
47 -0.192594 1 Dy dyy 49 -0.192430 1 Dy dzz
44 -0.190643 1 Dy dxx 1 0.176733 1 Dy s
50 0.149588 1 Dy dxx 7 -0.144422 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.327750D+00
MO Center= -4.9D-01, -1.6D-03, 8.2D-04, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.656479 1 Dy pz 16 0.449430 1 Dy pz
25 0.419846 1 Dy pz 20 -0.236589 1 Dy px
19 0.224023 1 Dy pz 14 -0.160848 1 Dy px
23 -0.155619 1 Dy px 13 0.154831 1 Dy pz
17 -0.079873 1 Dy px 11 -0.055484 1 Dy px
Vector 17 Occ=1.000000D+00 E=-1.327417D+00
MO Center= -5.0D-01, 1.7D-03, -3.9D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.697918 1 Dy py 15 0.477474 1 Dy py
24 0.445530 1 Dy py 18 0.238059 1 Dy py
12 0.164497 1 Dy py 83 -0.051593 1 Dy fxxy
88 -0.046551 1 Dy fyyy 90 -0.046484 1 Dy fyzz
22 0.043127 1 Dy pz 73 -0.037463 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.322681D+00
MO Center= -4.7D-01, -5.5D-05, -6.1D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.650673 1 Dy px 14 0.443029 1 Dy px
23 0.430003 1 Dy px 22 0.235451 1 Dy pz
17 0.219116 1 Dy px 16 0.161459 1 Dy pz
11 0.152674 1 Dy px 25 0.151292 1 Dy pz
19 0.080184 1 Dy pz 13 0.055569 1 Dy pz
Vector 19 Occ=1.000000D+00 E=-9.644538D-01
MO Center= 1.9D+00, 4.2D-05, -3.6D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.715645 2 Cl s 120 -0.402959 2 Cl s
122 0.317759 2 Cl s 119 -0.224055 2 Cl s
50 0.128146 1 Dy dxx 118 0.109455 2 Cl s
20 -0.105691 1 Dy px 148 0.071143 2 Cl dxx
14 -0.069875 1 Dy px 23 -0.068597 1 Dy px
Vector 20 Occ=1.000000D+00 E=-6.376216D-01
MO Center= -4.4D-01, 4.7D-05, -1.7D-03, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.329362 1 Dy s 70 0.744337 1 Dy fyzz
1 -0.568104 1 Dy s 50 -0.501231 1 Dy dxx
3 0.479729 1 Dy s 55 -0.468326 1 Dy dzz
53 -0.465518 1 Dy dyy 105 0.435888 1 Dy gxxyy
107 0.436641 1 Dy gxxzz 114 0.419199 1 Dy gyyzz
Vector 21 Occ=1.000000D+00 E=-6.088275D-01
MO Center= -4.9D-01, 1.5D-04, -1.8D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.801965 1 Dy fxyz 67 0.965258 1 Dy fxzz
65 -0.960020 1 Dy fxyy 76 0.839627 1 Dy fxyz
86 0.579524 1 Dy fxyz 77 0.450028 1 Dy fxzz
75 -0.446826 1 Dy fxyy 87 0.310573 1 Dy fxzz
85 -0.308558 1 Dy fxyy 96 0.233966 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.309268D-01
MO Center= 1.5D+00, -1.4D-03, 9.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.489343 2 Cl px 50 -0.397546 1 Dy dxx
9 -0.346795 1 Dy s 70 -0.311197 1 Dy fyzz
123 -0.306493 2 Cl px 65 0.281124 1 Dy fxyy
139 0.262437 2 Cl px 67 0.246883 1 Dy fxzz
133 0.228321 2 Cl px 62 -0.181050 1 Dy fxxx
Vector 23 Occ=1.000000D+00 E=-5.005287D-01
MO Center= 1.8D+00, -1.9D-03, 7.9D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.397418 2 Cl py 138 -0.375448 2 Cl pz
51 0.313455 1 Dy dxy 52 -0.297000 1 Dy dxz
140 0.251390 2 Cl py 124 -0.243587 2 Cl py
141 -0.237491 2 Cl pz 125 0.230122 2 Cl pz
134 0.181730 2 Cl py 135 -0.171685 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.003429D-01
MO Center= 1.8D+00, 1.3D-03, 5.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.397595 2 Cl pz 137 0.375714 2 Cl py
52 0.312742 1 Dy dxz 51 0.294655 1 Dy dxy
141 0.251423 2 Cl pz 125 -0.243683 2 Cl pz
140 0.237588 2 Cl py 124 -0.230272 2 Cl py
135 0.181818 2 Cl pz 134 0.171811 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.797091D-01
MO Center= -3.9D-01, 3.5D-03, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.898667 1 Dy fyzz 6 -0.795675 1 Dy s
64 0.457420 1 Dy fxxz 55 0.444129 1 Dy dzz
53 0.438570 1 Dy dyy 80 0.438447 1 Dy fyzz
114 -0.368124 1 Dy gyyzz 1 0.346526 1 Dy s
90 0.317754 1 Dy fyzz 9 0.291507 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.606771D-01
MO Center= -4.9D-01, -2.0D-03, 5.2D-03, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.933642 1 Dy fxyy 70 0.739847 1 Dy fyzz
67 0.688938 1 Dy fxzz 62 -0.540799 1 Dy fxxx
75 0.452861 1 Dy fxyy 80 0.359013 1 Dy fyzz
64 0.336935 1 Dy fxxz 77 0.333459 1 Dy fxzz
85 0.320790 1 Dy fxyy 66 0.268216 1 Dy fxyz
Vector 27 Occ=0.000000D+00 E=-3.587990D-01
MO Center= -5.0D-01, 1.8D-03, 2.1D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.182684 1 Dy fyyz 63 -1.009001 1 Dy fxxy
79 0.575752 1 Dy fyyz 73 -0.491018 1 Dy fxxy
89 0.420315 1 Dy fyyz 71 -0.368703 1 Dy fzzz
83 -0.360656 1 Dy fxxy 68 0.310757 1 Dy fyyy
66 0.286946 1 Dy fxyz 99 0.228379 1 Dy fyyz
Vector 28 Occ=0.000000D+00 E=-3.398005D-01
MO Center= -5.1D-01, -6.1D-03, 1.3D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.155729 1 Dy fxyz 64 0.945829 1 Dy fxxz
67 -0.709125 1 Dy fxzz 69 -0.630007 1 Dy fyyz
76 0.566642 1 Dy fxyz 65 0.559705 1 Dy fxyy
74 0.461806 1 Dy fxxz 70 -0.418243 1 Dy fyzz
86 0.415730 1 Dy fxyz 77 -0.346636 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.265667D-01
MO Center= -5.2D-01, 1.3D-02, -1.8D-04, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.925189 1 Dy fxxz 63 0.777351 1 Dy fxxy
66 -0.706726 1 Dy fxyz 70 -0.604157 1 Dy fyzz
69 0.502617 1 Dy fyyz 71 -0.476231 1 Dy fzzz
74 0.453914 1 Dy fxxz 73 0.381282 1 Dy fxxy
76 -0.347419 1 Dy fxyz 84 0.337106 1 Dy fxxz
Vector 30 Occ=0.000000D+00 E=-3.184223D-01
MO Center= -5.2D-01, -6.2D-03, -2.1D-02, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.186456 1 Dy fxyz 63 0.904648 1 Dy fxxy
69 0.697750 1 Dy fyyz 67 -0.610979 1 Dy fxzz
76 0.585006 1 Dy fxyz 64 -0.517455 1 Dy fxxz
73 0.444825 1 Dy fxxy 86 0.432338 1 Dy fxyz
65 0.404111 1 Dy fxyy 79 0.343766 1 Dy fyyz
Vector 31 Occ=0.000000D+00 E=-2.731704D-01
MO Center= -5.0D-01, -1.5D-03, 3.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.223378 1 Dy dyz 53 -0.640142 1 Dy dyy
55 0.637701 1 Dy dzz 60 0.465471 1 Dy dyz
113 -0.334547 1 Dy gyyyz 115 -0.333980 1 Dy gyzzz
106 -0.321215 1 Dy gxxyz 36 -0.254029 1 Dy dyz
61 0.243746 1 Dy dzz 59 -0.242308 1 Dy dyy
Vector 32 Occ=0.000000D+00 E=-2.708061D-01
MO Center= -4.8D-01, -2.9D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.271574 1 Dy dyz 53 0.610617 1 Dy dyy
55 -0.612382 1 Dy dzz 60 0.493459 1 Dy dyz
113 -0.347212 1 Dy gyyyz 106 -0.344477 1 Dy gxxyz
115 -0.341135 1 Dy gyzzz 36 -0.263501 1 Dy dyz
59 0.239599 1 Dy dyy 61 -0.234891 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.664049D-01
MO Center= -5.9D-01, 7.5D-04, -2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.530282 1 Dy dxz 51 -0.865299 1 Dy dxy
58 0.600912 1 Dy dxz 104 -0.437115 1 Dy gxxxz
111 -0.432144 1 Dy gxzzz 109 -0.426165 1 Dy gxyyz
57 -0.339811 1 Dy dxy 34 -0.305758 1 Dy dxz
110 0.250590 1 Dy gxyzz 103 0.247712 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.655962D-01
MO Center= -5.9D-01, 1.8D-03, -4.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.520528 1 Dy dxy 52 0.856460 1 Dy dxz
57 0.597153 1 Dy dxy 103 -0.433040 1 Dy gxxxy
108 -0.428245 1 Dy gxyyy 110 -0.423586 1 Dy gxyzz
58 0.336304 1 Dy dxz 33 -0.305016 1 Dy dxy
109 -0.251081 1 Dy gxyyz 104 -0.243331 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.507473D-01
MO Center= -6.9D-01, 2.3D-03, 2.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.036523 1 Dy dxx 56 0.509933 1 Dy dxx
122 -0.336832 2 Cl s 9 -0.323491 1 Dy s
102 -0.308493 1 Dy gxxxx 6 -0.270829 1 Dy s
53 -0.266001 1 Dy dyy 107 -0.258569 1 Dy gxxzz
105 -0.252492 1 Dy gxxyy 55 -0.237342 1 Dy dzz
Vector 36 Occ=0.000000D+00 E=-2.399087D-01
MO Center= -1.3D+00, -4.4D-03, 3.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.165745 1 Dy s 6 0.994974 1 Dy s
8 -0.601342 1 Dy s 50 -0.414958 1 Dy dxx
3 0.405311 1 Dy s 4 -0.404217 1 Dy s
1 -0.400701 1 Dy s 55 -0.345377 1 Dy dzz
53 -0.326318 1 Dy dyy 107 0.326757 1 Dy gxxzz
Vector 37 Occ=0.000000D+00 E=-1.847205D-01
MO Center= -3.9D-01, 8.8D-03, -1.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.517823 1 Dy pz 28 0.512794 1 Dy pz
52 0.416535 1 Dy dxz 30 -0.346808 1 Dy py
27 -0.343455 1 Dy py 51 -0.279189 1 Dy dxy
22 -0.169728 1 Dy pz 104 -0.121099 1 Dy gxxxz
138 -0.120751 2 Cl pz 111 -0.114795 1 Dy gxzzz
Vector 38 Occ=0.000000D+00 E=-1.834891D-01
MO Center= -4.0D-01, -6.9D-03, 1.4D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.522207 1 Dy py 27 0.507928 1 Dy py
51 0.413921 1 Dy dxy 31 0.349798 1 Dy pz
28 0.340216 1 Dy pz 52 0.277064 1 Dy dxz
21 -0.169559 1 Dy py 103 -0.120685 1 Dy gxxxy
137 -0.120345 2 Cl py 108 -0.114228 1 Dy gxyyy
Vector 39 Occ=0.000000D+00 E=-1.167503D-01
MO Center= 9.7D-01, -2.7D-04, -5.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.178738 1 Dy px 10 0.931219 1 Dy s
122 -0.649459 2 Cl s 50 0.559097 1 Dy dxx
129 -0.558440 2 Cl s 56 0.419388 1 Dy dxx
9 -0.298062 1 Dy s 130 0.270447 2 Cl px
26 0.268097 1 Dy px 139 0.202858 2 Cl px
Vector 40 Occ=0.000000D+00 E=-7.473290D-02
MO Center= -1.9D+00, -2.2D-05, 8.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.394380 1 Dy s 10 -2.138899 1 Dy s
53 -0.665396 1 Dy dyy 55 -0.662940 1 Dy dzz
29 0.554602 1 Dy px 114 0.510153 1 Dy gyyzz
6 0.484131 1 Dy s 50 -0.459995 1 Dy dxx
105 0.434471 1 Dy gxxyy 107 0.432683 1 Dy gxxzz
Vector 41 Occ=0.000000D+00 E=-3.552317D-02
MO Center= 2.2D+00, 7.2D-04, -1.3D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.278366 2 Cl pz 131 -0.832505 2 Cl py
52 -0.704771 1 Dy dxz 28 -0.557540 1 Dy pz
141 -0.477045 2 Cl pz 51 0.458707 1 Dy dxy
27 0.363536 1 Dy py 140 0.310610 2 Cl py
109 0.307505 1 Dy gxyyz 111 0.308700 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-3.522594D-02
MO Center= 2.2D+00, 4.4D-04, 1.8D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.283842 2 Cl py 132 0.836333 2 Cl pz
51 -0.702511 1 Dy dxy 27 -0.547151 1 Dy py
140 -0.478898 2 Cl py 52 -0.457905 1 Dy dxz
28 -0.355939 1 Dy pz 141 -0.312025 2 Cl pz
108 0.307566 1 Dy gxyyy 110 0.306423 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.022319D-02
MO Center= 1.7D+00, 8.7D-05, -2.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.388904 2 Cl s 29 -1.668965 1 Dy px
10 -1.638224 1 Dy s 122 -1.597171 2 Cl s
139 -0.554123 2 Cl px 50 -0.462483 1 Dy dxx
9 -0.367428 1 Dy s 55 0.353927 1 Dy dzz
53 0.348727 1 Dy dyy 114 -0.259777 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.688779D-02
MO Center= -9.3D-01, 8.6D-03, -1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.636488 1 Dy pz 31 -1.446397 1 Dy pz
27 -1.108073 1 Dy py 30 0.979461 1 Dy py
132 0.659143 2 Cl pz 52 -0.559273 1 Dy dxz
131 -0.446521 2 Cl py 99 -0.426314 1 Dy fyyz
101 -0.426846 1 Dy fzzz 25 0.420515 1 Dy pz
Vector 45 Occ=0.000000D+00 E=-1.611230D-02
MO Center= -9.3D-01, -8.7D-03, -5.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.644323 1 Dy py 30 -1.444994 1 Dy py
28 1.113223 1 Dy pz 31 -0.978195 1 Dy pz
131 0.650212 2 Cl py 51 -0.551147 1 Dy dxy
132 0.440029 2 Cl pz 98 -0.430843 1 Dy fyyy
100 -0.431631 1 Dy fyzz 24 0.425901 1 Dy py
Vector 46 Occ=0.000000D+00 E=-8.399876D-03
MO Center= 1.8D+00, -8.5D-04, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.213661 2 Cl s 130 -2.599621 2 Cl px
122 -2.586642 2 Cl s 29 -1.782453 1 Dy px
10 -1.633765 1 Dy s 9 -0.908547 1 Dy s
121 0.520440 2 Cl s 139 0.475295 2 Cl px
151 0.460952 2 Cl dyy 153 0.461032 2 Cl dzz
Vector 47 Occ=0.000000D+00 E= 3.425964D-02
MO Center= 4.0D-01, -7.7D-04, 2.5D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.640693 1 Dy px 9 2.144771 1 Dy s
29 -1.056393 1 Dy px 50 1.029312 1 Dy dxx
55 -0.746492 1 Dy dzz 129 -0.741008 2 Cl s
53 -0.735628 1 Dy dyy 139 0.677862 2 Cl px
114 0.607055 1 Dy gyyzz 130 0.596709 2 Cl px
Vector 48 Occ=0.000000D+00 E= 5.566822D-02
MO Center= -4.4D-01, 2.0D-04, -2.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.683488 1 Dy dyz 53 -1.968705 1 Dy dyy
55 1.969612 1 Dy dzz 106 -1.768526 1 Dy gxxyz
113 -1.764044 1 Dy gyyyz 115 -1.763044 1 Dy gyzzz
60 -1.435030 1 Dy dyz 105 0.946651 1 Dy gxxyy
107 -0.944113 1 Dy gxxzz 112 0.942707 1 Dy gyyyy
Vector 49 Occ=0.000000D+00 E= 5.689547D-02
MO Center= -4.4D-01, -1.0D-04, -2.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.957218 1 Dy dyz 106 -1.908965 1 Dy gxxyz
113 -1.894424 1 Dy gyyyz 115 -1.891317 1 Dy gyzzz
53 1.848701 1 Dy dyy 55 -1.853074 1 Dy dzz
60 -1.533187 1 Dy dyz 107 0.895821 1 Dy gxxzz
105 -0.889807 1 Dy gxxyy 112 -0.883692 1 Dy gyyyy
Vector 50 Occ=0.000000D+00 E= 9.737364D-02
MO Center= -1.1D-01, 5.3D-04, 1.1D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.589928 1 Dy dxz 51 -2.620737 1 Dy dxy
58 -2.222521 1 Dy dxz 104 -2.194883 1 Dy gxxxz
109 -2.167386 1 Dy gxyyz 111 -2.171644 1 Dy gxzzz
57 1.268567 1 Dy dxy 103 1.253283 1 Dy gxxxy
110 1.245653 1 Dy gxyzz 108 1.236956 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 9.774136D-02
MO Center= -1.1D-01, 4.5D-04, 2.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.588128 1 Dy dxy 52 2.617885 1 Dy dxz
57 -2.222379 1 Dy dxy 103 -2.195084 1 Dy gxxxy
108 -2.171264 1 Dy gxyyy 110 -2.167210 1 Dy gxyzz
58 -1.268478 1 Dy dxz 104 -1.252402 1 Dy gxxxz
109 -1.245166 1 Dy gxyyz 111 -1.236302 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.547031D-01
MO Center= -3.9D-01, -2.8D-04, -2.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.261162 2 Cl s 26 -3.189491 1 Dy px
56 -3.175704 1 Dy dxx 122 2.492817 2 Cl s
50 2.129665 1 Dy dxx 29 -1.960611 1 Dy px
10 -1.936126 1 Dy s 53 -1.909346 1 Dy dyy
55 -1.897572 1 Dy dzz 9 -1.707524 1 Dy s
Vector 53 Occ=0.000000D+00 E= 2.495465D-01
MO Center= 6.2D-01, 4.3D-04, -3.0D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.453217 1 Dy s 56 -5.208097 1 Dy dxx
59 -4.499058 1 Dy dyy 61 -4.496860 1 Dy dzz
129 2.828867 2 Cl s 130 -1.881248 2 Cl px
53 -1.754284 1 Dy dyy 55 -1.760728 1 Dy dzz
8 -1.606923 1 Dy s 26 -1.557964 1 Dy px
Vector 54 Occ=0.000000D+00 E= 2.680691D-01
MO Center= 1.1D+00, 5.1D-03, -2.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.290280 2 Cl s 139 -2.455540 2 Cl px
56 -1.685531 1 Dy dxx 130 1.420733 2 Cl px
9 1.354257 1 Dy s 8 -1.155030 1 Dy s
114 -1.120776 1 Dy gyyzz 23 1.055675 1 Dy px
121 -1.051888 2 Cl s 53 1.041617 1 Dy dyy
Vector 55 Occ=0.000000D+00 E= 2.785825D-01
MO Center= 1.3D+00, -1.5D-02, 2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.263859 1 Dy fxxz 52 1.203283 1 Dy dxz
150 -1.099347 2 Cl dxz 109 -0.759425 1 Dy gxyyz
111 -0.758589 1 Dy gxzzz 93 -0.647158 1 Dy fxxy
104 -0.634767 1 Dy gxxxz 51 -0.616563 1 Dy dxy
58 -0.598014 1 Dy dxz 149 0.563694 2 Cl dxy
Vector 56 Occ=0.000000D+00 E= 2.792714D-01
MO Center= 1.4D+00, 8.3D-03, 3.7D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.265845 1 Dy fxxy 51 1.219037 1 Dy dxy
149 -1.105139 2 Cl dxy 108 -0.767470 1 Dy gxyyy
110 -0.768182 1 Dy gxyzz 94 0.647157 1 Dy fxxz
103 -0.642333 1 Dy gxxxy 52 0.622693 1 Dy dxz
57 -0.604006 1 Dy dxy 27 -0.565239 1 Dy py
Vector 57 Occ=0.000000D+00 E= 2.871752D-01
MO Center= 1.7D+00, 4.3D-04, 9.3D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.981651 2 Cl dyz 96 0.725881 1 Dy fxyz
151 -0.530225 2 Cl dyy 153 0.531412 2 Cl dzz
54 0.437875 1 Dy dyz 95 -0.394152 1 Dy fxyy
97 0.390754 1 Dy fxzz 60 -0.250537 1 Dy dyz
55 0.240424 1 Dy dzz 146 0.237491 2 Cl dyz
Vector 58 Occ=0.000000D+00 E= 2.885988D-01
MO Center= 1.8D+00, -6.3D-05, -8.7D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.068503 2 Cl dyz 96 0.717550 1 Dy fxyz
151 0.497774 2 Cl dyy 153 -0.490915 2 Cl dzz
54 0.483062 1 Dy dyz 97 -0.333210 1 Dy fxzz
95 0.330737 1 Dy fxyy 60 -0.273546 1 Dy dyz
146 0.258909 2 Cl dyz 113 -0.253491 1 Dy gyyyz
Vector 59 Occ=0.000000D+00 E= 3.263789D-01
MO Center= 2.0D+00, 5.1D-05, -5.3D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.008878 2 Cl pz 132 -1.342322 2 Cl pz
140 -1.232703 2 Cl py 138 -0.908240 2 Cl pz
131 0.823391 2 Cl py 137 0.557321 2 Cl py
52 -0.422874 1 Dy dxz 31 0.365954 1 Dy pz
51 0.258339 1 Dy dxy 30 -0.224580 1 Dy py
Vector 60 Occ=0.000000D+00 E= 3.267642D-01
MO Center= 2.0D+00, 1.8D-05, -6.5D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.008796 2 Cl py 131 -1.340091 2 Cl py
141 1.232668 2 Cl pz 137 -0.907958 2 Cl py
132 -0.822619 2 Cl pz 138 -0.557157 2 Cl pz
51 -0.413689 1 Dy dxy 30 0.367114 1 Dy py
52 -0.254994 1 Dy dxz 31 0.225250 1 Dy pz
Vector 61 Occ=0.000000D+00 E= 3.693075D-01
MO Center= 2.2D+00, -4.6D-04, 2.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.041873 2 Cl s 129 -4.430492 2 Cl s
121 -3.089006 2 Cl s 148 -2.211769 2 Cl dxx
9 1.990645 1 Dy s 151 -1.664257 2 Cl dyy
153 -1.664067 2 Cl dzz 26 1.598001 1 Dy px
10 1.264028 1 Dy s 139 1.195729 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.487508D-01
MO Center= 3.2D-01, 8.7D-04, -3.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.482616 2 Cl s 9 -5.829690 1 Dy s
26 -4.132119 1 Dy px 121 -3.203922 2 Cl s
23 -2.811523 1 Dy px 92 2.476398 1 Dy fxxx
139 -2.219166 2 Cl px 95 2.170703 1 Dy fxyy
97 2.180777 1 Dy fxzz 151 -1.867398 2 Cl dyy
Vector 63 Occ=0.000000D+00 E= 4.562490D-01
MO Center= -5.3D-01, 1.1D-03, -1.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.671780 1 Dy pz 99 -2.848268 1 Dy fyyz
101 -2.846789 1 Dy fzzz 94 -2.796152 1 Dy fxxz
28 2.770398 1 Dy pz 24 -2.506906 1 Dy py
100 2.034597 1 Dy fyzz 84 -1.928862 1 Dy fxxz
89 -1.923966 1 Dy fyyz 91 -1.925008 1 Dy fzzz
Vector 64 Occ=0.000000D+00 E= 4.575210D-01
MO Center= -5.3D-01, -9.9D-04, -6.6D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.678910 1 Dy py 98 -2.859292 1 Dy fyyy
100 -2.824472 1 Dy fyzz 93 -2.806240 1 Dy fxxy
27 2.772470 1 Dy py 25 2.506066 1 Dy pz
101 -1.956996 1 Dy fzzz 83 -1.933190 1 Dy fxxy
88 -1.928546 1 Dy fyyy 90 -1.932233 1 Dy fyzz
Vector 65 Occ=0.000000D+00 E= 4.811458D-01
MO Center= -4.9D-01, -2.7D-03, -2.1D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.377653 1 Dy fyzz 98 -0.846634 1 Dy fyyy
70 -0.576354 1 Dy fyzz 9 0.484763 1 Dy s
96 -0.475598 1 Dy fxyz 90 -0.318989 1 Dy fyzz
97 -0.249470 1 Dy fxzz 68 0.191384 1 Dy fyyy
99 0.177102 1 Dy fyyz 25 -0.165496 1 Dy pz
Vector 66 Occ=0.000000D+00 E= 4.859783D-01
MO Center= -4.7D-01, -6.5D-03, 7.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.280741 1 Dy fyyz 96 -1.031350 1 Dy fxyz
101 -0.731057 1 Dy fzzz 69 -0.554165 1 Dy fyyz
95 0.527748 1 Dy fxyy 97 -0.502669 1 Dy fxzz
89 -0.272719 1 Dy fyyz 66 0.223636 1 Dy fxyz
71 0.185891 1 Dy fzzz 100 -0.130166 1 Dy fyzz
Vector 67 Occ=0.000000D+00 E= 4.863853D-01
MO Center= -3.2D-01, 9.6D-03, -4.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.360121 1 Dy fxyz 95 -1.329145 1 Dy fxyy
97 1.294391 1 Dy fxzz 99 0.971583 1 Dy fyyz
66 -0.514477 1 Dy fxyz 100 0.306151 1 Dy fyzz
152 -0.293779 2 Cl dyz 65 0.286642 1 Dy fxyy
67 -0.286900 1 Dy fxzz 101 -0.283799 1 Dy fzzz
Vector 68 Occ=0.000000D+00 E= 5.025111D-01
MO Center= -3.2D-01, -2.6D-04, -8.6D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.845665 1 Dy fxyz 95 1.314156 1 Dy fxyy
97 -1.317925 1 Dy fxzz 66 -0.703683 1 Dy fxyz
86 -0.355605 1 Dy fxyz 67 0.328384 1 Dy fxzz
152 -0.327915 2 Cl dyz 65 -0.322747 1 Dy fxyy
54 -0.210597 1 Dy dyz 76 -0.168815 1 Dy fxyz
Vector 69 Occ=0.000000D+00 E= 6.066074D-01
MO Center= 6.1D-01, -1.2D-03, 5.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.394819 1 Dy s 56 -4.677487 1 Dy dxx
59 -3.783601 1 Dy dyy 61 -3.783803 1 Dy dzz
95 3.667141 1 Dy fxyy 97 3.666319 1 Dy fxzz
23 -3.619664 1 Dy px 53 -3.372672 1 Dy dyy
55 -3.370729 1 Dy dzz 26 -3.241862 1 Dy px
Vector 70 Occ=0.000000D+00 E= 6.418114D-01
MO Center= 5.5D-02, 1.0D-03, -3.4D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.035607 1 Dy fxxz 52 1.965956 1 Dy dxz
109 -1.338378 1 Dy gxyyz 111 -1.336904 1 Dy gxzzz
104 -0.942660 1 Dy gxxxz 93 0.927126 1 Dy fxxy
51 -0.892900 1 Dy dxy 150 -0.855896 2 Cl dxz
58 -0.793133 1 Dy dxz 99 0.726359 1 Dy fyyz
Vector 71 Occ=0.000000D+00 E= 6.434038D-01
MO Center= 5.0D-02, -5.0D-04, -8.1D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -2.034213 1 Dy fxxy 51 1.973605 1 Dy dxy
108 -1.341182 1 Dy gxyyy 110 -1.342475 1 Dy gxyzz
103 -0.947115 1 Dy gxxxy 94 -0.923135 1 Dy fxxz
52 0.898052 1 Dy dxz 149 -0.853657 2 Cl dxy
57 -0.793329 1 Dy dxy 100 0.735890 1 Dy fyzz
Vector 72 Occ=0.000000D+00 E= 7.954587D-01
MO Center= -8.2D-02, 6.8D-05, 6.1D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.609238 2 Cl s 9 -3.988491 1 Dy s
50 2.918248 1 Dy dxx 26 -2.544053 1 Dy px
121 -2.352320 2 Cl s 139 -2.281818 2 Cl px
129 1.707229 2 Cl s 102 -1.697166 1 Dy gxxxx
114 1.676598 1 Dy gyyzz 56 -1.562983 1 Dy dxx
Vector 73 Occ=0.000000D+00 E= 9.524756D-01
MO Center= -6.6D-01, 8.0D-05, -2.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 75.349748 1 Dy s 53 -22.395596 1 Dy dyy
55 -22.354908 1 Dy dzz 56 -21.123766 1 Dy dxx
59 -21.112510 1 Dy dyy 61 -21.115737 1 Dy dzz
50 -20.394169 1 Dy dxx 114 11.940756 1 Dy gyyzz
105 10.944477 1 Dy gxxyy 107 10.920787 1 Dy gxxzz
Vector 74 Occ=0.000000D+00 E= 1.085503D+00
MO Center= -4.9D-01, 3.8D-05, 6.2D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.415390 1 Dy dyz 106 -9.934082 1 Dy gxxyz
113 -9.944491 1 Dy gyyyz 115 -9.951986 1 Dy gyzzz
53 -8.792653 1 Dy dyy 55 8.689766 1 Dy dzz
105 5.312140 1 Dy gxxyy 112 5.316405 1 Dy gyyyy
107 -5.268086 1 Dy gxxzz 116 -5.278402 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.087611D+00
MO Center= -4.9D-01, -3.4D-05, -5.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.508637 1 Dy dyz 106 -10.573456 1 Dy gxxyz
113 -10.618873 1 Dy gyyyz 115 -10.618453 1 Dy gyzzz
55 -8.361404 1 Dy dzz 53 8.078769 1 Dy dyy
48 -5.040964 1 Dy dyz 107 5.027247 1 Dy gxxzz
116 5.031814 1 Dy gzzzz 112 -4.938766 1 Dy gyyyy
Vector 76 Occ=0.000000D+00 E= 1.168234D+00
MO Center= -4.0D-01, 9.8D-05, 4.6D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.954969 1 Dy dxz 104 -13.347476 1 Dy gxxxz
109 -13.080737 1 Dy gxyyz 111 -13.089168 1 Dy gxzzz
51 11.296585 1 Dy dxy 103 -6.863903 1 Dy gxxxy
110 -6.762645 1 Dy gxyzz 108 -6.725094 1 Dy gxyyy
46 -6.332083 1 Dy dxz 45 -3.258839 1 Dy dxy
Vector 77 Occ=0.000000D+00 E= 1.168352D+00
MO Center= -4.0D-01, -3.4D-04, 6.4D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.959424 1 Dy dxy 103 -13.349952 1 Dy gxxxy
108 -13.097635 1 Dy gxyyy 110 -13.069782 1 Dy gxyzz
52 -11.320377 1 Dy dxz 104 6.885895 1 Dy gxxxz
109 6.763783 1 Dy gxyyz 111 6.742323 1 Dy gxzzz
45 -6.333203 1 Dy dxy 46 3.264085 1 Dy dxz
Vector 78 Occ=0.000000D+00 E= 1.333388D+00
MO Center= -2.0D-01, 3.4D-04, -1.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.499157 1 Dy s 53 -14.071146 1 Dy dyy
55 -14.054068 1 Dy dzz 114 12.934539 1 Dy gyyzz
112 6.475008 1 Dy gyyyy 116 6.464137 1 Dy gzzzz
56 -6.048422 1 Dy dxx 59 -4.505132 1 Dy dyy
61 -4.506434 1 Dy dzz 102 -4.503461 1 Dy gxxxx
Vector 79 Occ=0.000000D+00 E= 1.453641D+00
MO Center= 6.7D-01, -2.2D-05, 5.5D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.539732 2 Cl s 9 -6.786054 1 Dy s
50 4.387186 1 Dy dxx 23 -3.435187 1 Dy px
151 -2.882577 2 Cl dyy 153 -2.882773 2 Cl dzz
148 -2.844036 2 Cl dxx 102 -2.634569 1 Dy gxxxx
59 1.907499 1 Dy dyy 61 1.907589 1 Dy dzz
Vector 80 Occ=0.000000D+00 E= 1.494445D+00
MO Center= -4.8D-01, -2.2D-03, -4.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.951168 1 Dy gxyzz 108 -1.939588 1 Dy gxyyy
106 -1.581467 1 Dy gxxyz 113 0.779169 1 Dy gyyyz
105 0.466951 1 Dy gxxyy 109 -0.434643 1 Dy gxyyz
107 -0.420562 1 Dy gxxzz 115 -0.267418 1 Dy gyzzz
114 -0.159033 1 Dy gyyzz 52 0.149747 1 Dy dxz
Vector 81 Occ=0.000000D+00 E= 1.495170D+00
MO Center= -4.8D-01, 1.1D-03, -5.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.532980 1 Dy gxyyz 111 -1.897125 1 Dy gxzzz
107 1.148727 1 Dy gxxzz 105 -1.121698 1 Dy gxxyy
106 1.045442 1 Dy gxxyz 114 -1.012119 1 Dy gyyzz
110 0.814104 1 Dy gxyzz 112 0.348212 1 Dy gyyyy
108 -0.334047 1 Dy gxyyy 113 -0.269463 1 Dy gyyyz
Vector 82 Occ=0.000000D+00 E= 1.495943D+00
MO Center= -4.6D-01, 9.0D-04, 2.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.127622 1 Dy gxxyz 114 2.034941 1 Dy gyyzz
105 -1.843771 1 Dy gxxyy 107 1.836558 1 Dy gxxzz
109 -1.466486 1 Dy gxyyz 110 1.378243 1 Dy gxyzz
115 -0.968914 1 Dy gyzzz 116 -0.631051 1 Dy gzzzz
108 -0.469107 1 Dy gxyyy 111 0.444172 1 Dy gxzzz
Vector 83 Occ=0.000000D+00 E= 1.496844D+00
MO Center= -4.8D-01, 2.9D-03, 2.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.781628 1 Dy gyzzz 113 -2.448371 1 Dy gyyyz
106 -1.244102 1 Dy gxxyz 109 -1.214848 1 Dy gxyyz
107 1.122942 1 Dy gxxzz 105 -1.108063 1 Dy gxxyy
110 0.944694 1 Dy gxyzz 114 -0.597046 1 Dy gyyzz
111 0.335813 1 Dy gxzzz 122 -0.332205 2 Cl s
Vector 84 Occ=0.000000D+00 E= 1.497410D+00
MO Center= -4.8D-01, -1.5D-03, 4.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.656777 1 Dy gyyzz 109 2.139068 1 Dy gxyyz
106 -1.327483 1 Dy gxxyz 107 -1.018183 1 Dy gxxzz
115 0.948823 1 Dy gyzzz 105 0.942074 1 Dy gxxyy
112 -0.770223 1 Dy gyyyy 111 -0.737761 1 Dy gxzzz
113 -0.576013 1 Dy gyyyz 116 -0.498800 1 Dy gzzzz
Vector 85 Occ=0.000000D+00 E= 1.499943D+00
MO Center= -4.6D-01, -1.2D-03, 1.3D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.664246 1 Dy gxxyz 105 2.109718 1 Dy gxxyy
107 -2.049402 1 Dy gxxzz 113 -1.647508 1 Dy gyyyz
110 0.912448 1 Dy gxyzz 114 -0.694283 1 Dy gyyzz
116 0.450543 1 Dy gzzzz 115 0.294590 1 Dy gyzzz
108 -0.262351 1 Dy gxyyy 109 0.153695 1 Dy gxyyz
Vector 86 Occ=0.000000D+00 E= 1.519718D+00
MO Center= -2.4D-01, -1.7D-04, 2.1D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.547130 1 Dy gxxxz 111 -2.073722 1 Dy gxzzz
109 -1.925891 1 Dy gxyyz 103 -1.525931 1 Dy gxxxy
110 1.228851 1 Dy gxyzz 108 1.215543 1 Dy gxyyy
25 0.508416 1 Dy pz 24 -0.304588 1 Dy py
144 0.294860 2 Cl dxz 99 -0.271022 1 Dy fyyz
Vector 87 Occ=0.000000D+00 E= 1.521199D+00
MO Center= -2.4D-01, 1.9D-04, -2.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.575684 1 Dy gxxxy 108 -2.011434 1 Dy gxyyy
110 -1.970426 1 Dy gxyzz 104 1.544116 1 Dy gxxxz
109 -1.461198 1 Dy gxyyz 111 -1.113930 1 Dy gxzzz
24 0.503947 1 Dy py 25 0.302495 1 Dy pz
143 0.294667 2 Cl dxy 98 -0.268459 1 Dy fyyy
Vector 88 Occ=0.000000D+00 E= 1.590308D+00
MO Center= -6.5D-01, -1.7D-03, 1.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 33.359202 1 Dy s 50 -14.909626 1 Dy dxx
53 -13.780483 1 Dy dyy 55 -13.775315 1 Dy dzz
23 -10.565248 1 Dy px 105 10.572111 1 Dy gxxyy
107 10.566476 1 Dy gxxzz 114 9.433467 1 Dy gyyzz
56 -9.067841 1 Dy dxx 59 -9.034733 1 Dy dyy
Vector 89 Occ=0.000000D+00 E= 1.622062D+00
MO Center= -5.0D-01, 5.4D-03, -7.0D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.151112 1 Dy pz 24 -7.931528 1 Dy py
94 -4.680488 1 Dy fxxz 84 -4.655104 1 Dy fxxz
89 -4.654788 1 Dy fyyz 91 -4.652814 1 Dy fzzz
99 -4.667719 1 Dy fyyz 101 -4.669188 1 Dy fzzz
93 3.329459 1 Dy fxxy 83 3.310651 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.623333D+00
MO Center= -5.0D-01, -4.0D-03, -3.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.150640 1 Dy py 25 7.928699 1 Dy pz
93 -4.681300 1 Dy fxxy 83 -4.653705 1 Dy fxxy
88 -4.652087 1 Dy fyyy 90 -4.655403 1 Dy fyzz
98 -4.669596 1 Dy fyyy 100 -4.667280 1 Dy fyzz
94 -3.328339 1 Dy fxxz 84 -3.309421 1 Dy fxxz
Vector 91 Occ=0.000000D+00 E= 1.685850D+00
MO Center= 7.0D-01, 1.7D-04, -1.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 38.345743 1 Dy s 50 -15.633359 1 Dy dxx
53 -15.470960 1 Dy dyy 55 -15.465846 1 Dy dzz
114 11.069014 1 Dy gyyzz 59 -10.216593 1 Dy dyy
61 -10.216961 1 Dy dzz 56 -10.092528 1 Dy dxx
122 9.830975 2 Cl s 105 8.823588 1 Dy gxxyy
Vector 92 Occ=0.000000D+00 E= 1.872661D+00
MO Center= 2.4D-01, -1.2D-04, -6.1D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 37.072359 1 Dy s 50 -18.560258 1 Dy dxx
53 -14.454284 1 Dy dyy 55 -14.450559 1 Dy dzz
105 11.991584 1 Dy gxxyy 107 11.989861 1 Dy gxxzz
59 -9.874943 1 Dy dyy 61 -9.875214 1 Dy dzz
114 9.390414 1 Dy gyyzz 56 -9.108451 1 Dy dxx
Vector 93 Occ=0.000000D+00 E= 2.109201D+00
MO Center= 1.9D+00, 1.1D-03, -7.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.860997 2 Cl pz 135 1.717719 2 Cl pz
141 1.159856 2 Cl pz 137 0.939647 2 Cl py
134 -0.867300 2 Cl py 84 0.760486 1 Dy fxxz
25 -0.712364 1 Dy pz 109 -0.697231 1 Dy gxyyz
111 -0.697922 1 Dy gxzzz 125 -0.672236 2 Cl pz
Vector 94 Occ=0.000000D+00 E= 2.109466D+00
MO Center= 1.9D+00, -6.0D-04, 3.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.862393 2 Cl py 134 1.718897 2 Cl py
140 1.160377 2 Cl py 138 -0.939557 2 Cl pz
135 0.867169 2 Cl pz 83 0.751358 1 Dy fxxy
24 -0.714603 1 Dy py 108 -0.680277 1 Dy gxyyy
110 -0.680030 1 Dy gxyzz 124 -0.672662 2 Cl py
Vector 95 Occ=0.000000D+00 E= 2.159954D+00
MO Center= 1.2D+00, -1.4D-03, -1.6D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.911912 1 Dy fxyz 146 1.073770 2 Cl dyz
85 -1.030187 1 Dy fxyy 87 1.023719 1 Dy fxzz
96 -0.876444 1 Dy fxyz 152 -0.663431 2 Cl dyz
66 -0.615803 1 Dy fxyz 145 -0.576738 2 Cl dyy
147 0.576784 2 Cl dzz 97 -0.472861 1 Dy fxzz
Vector 96 Occ=0.000000D+00 E= 2.169819D+00
MO Center= 1.5D+00, -1.3D-05, 3.3D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.547604 1 Dy fxyz 146 1.259611 2 Cl dyz
152 -0.790407 2 Cl dyz 85 0.720948 1 Dy fxyy
87 -0.720528 1 Dy fxzz 96 -0.649288 1 Dy fxyz
145 0.586027 2 Cl dyy 147 -0.587198 2 Cl dzz
66 -0.519444 1 Dy fxyz 153 0.371820 2 Cl dzz
Vector 97 Occ=0.000000D+00 E= 2.218971D+00
MO Center= 7.4D-01, 8.2D-05, 5.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.367475 1 Dy dxz 109 -3.069920 1 Dy gxyyz
111 -3.069647 1 Dy gxzzz 104 -2.533944 1 Dy gxxxz
84 2.136076 1 Dy fxxz 144 -1.265282 2 Cl dxz
51 -0.948004 1 Dy dxy 46 -0.850163 1 Dy dxz
150 0.828892 2 Cl dxz 94 -0.818481 1 Dy fxxz
Vector 98 Occ=0.000000D+00 E= 2.221363D+00
MO Center= 8.0D-01, -9.6D-04, -2.2D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.499446 1 Dy dxy 108 -3.168202 1 Dy gxyyy
110 -3.168146 1 Dy gxyzz 103 -2.601840 1 Dy gxxxy
83 2.172059 1 Dy fxxy 143 -1.302786 2 Cl dxy
52 0.961933 1 Dy dxz 45 -0.877459 1 Dy dxy
149 0.858206 2 Cl dxy 93 -0.810697 1 Dy fxxy
Vector 99 Occ=0.000000D+00 E= 2.247708D+00
MO Center= -3.9D-01, -6.3D-03, -1.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.994758 1 Dy fyzz 100 -1.554171 1 Dy fyzz
54 1.516489 1 Dy dyz 52 -1.202428 1 Dy dxz
113 -1.048208 1 Dy gyyyz 115 -1.048453 1 Dy gyzzz
53 -1.028095 1 Dy dyy 88 -1.004922 1 Dy fyyy
106 -0.992040 1 Dy gxxyz 70 -0.956431 1 Dy fyzz
Vector 100 Occ=0.000000D+00 E= 2.248636D+00
MO Center= -4.9D-01, 6.9D-03, 5.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.233667 1 Dy dyz 106 -11.133421 1 Dy gxxyz
113 -11.103043 1 Dy gyyyz 115 -11.106604 1 Dy gyzzz
55 8.724457 1 Dy dzz 53 -8.680993 1 Dy dyy
105 5.960421 1 Dy gxxyy 107 -5.973552 1 Dy gxxzz
112 5.948742 1 Dy gyyyy 116 -5.958356 1 Dy gzzzz
Vector 101 Occ=0.000000D+00 E= 2.251961D+00
MO Center= -4.9D-01, -8.4D-04, -7.0D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.432938 1 Dy dyz 106 -11.948449 1 Dy gxxyz
113 -11.931038 1 Dy gyyyz 115 -11.927530 1 Dy gyzzz
55 -8.165420 1 Dy dzz 53 8.124700 1 Dy dyy
105 -5.636655 1 Dy gxxyy 116 5.602206 1 Dy gzzzz
107 5.527854 1 Dy gxxzz 112 -5.545205 1 Dy gyyyy
Vector 102 Occ=0.000000D+00 E= 2.259458D+00
MO Center= -4.4D-01, -3.0D-03, 3.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.034256 1 Dy fyyz 99 -1.579916 1 Dy fyyz
91 -1.024749 1 Dy fzzz 69 -0.978797 1 Dy fyyz
51 0.750091 1 Dy dxy 86 -0.650584 1 Dy fxyz
79 -0.626813 1 Dy fyyz 108 -0.533514 1 Dy gxyyy
110 -0.533540 1 Dy gxyzz 101 0.529409 1 Dy fzzz
Vector 103 Occ=0.000000D+00 E= 2.261803D+00
MO Center= 2.4D-01, 4.1D-03, 9.4D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.793461 1 Dy fxyz 85 -1.558583 1 Dy fxyy
96 -1.561894 1 Dy fxyz 87 1.535488 1 Dy fxzz
95 0.904034 1 Dy fxyy 66 -0.867823 1 Dy fxyz
97 -0.825926 1 Dy fxzz 146 -0.695046 2 Cl dyz
89 0.675006 1 Dy fyyz 52 -0.570937 1 Dy dxz
Vector 104 Occ=0.000000D+00 E= 2.273571D+00
MO Center= 1.1D+00, 1.8D-03, -3.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.892752 2 Cl s 50 2.752290 1 Dy dxx
23 -2.097452 1 Dy px 105 -1.742076 1 Dy gxxyy
107 -1.731287 1 Dy gxxzz 82 1.698426 1 Dy fxxx
26 -1.684403 1 Dy px 95 1.668762 1 Dy fxyy
139 -1.671252 2 Cl px 97 1.638021 1 Dy fxzz
Vector 105 Occ=0.000000D+00 E= 2.287884D+00
MO Center= -4.1D-01, 2.2D-03, -3.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.725806 1 Dy dxz 104 -16.737649 1 Dy gxxxz
109 -16.786449 1 Dy gxyyz 111 -16.784502 1 Dy gxzzz
51 -6.185713 1 Dy dxy 103 4.186998 1 Dy gxxxy
108 4.202649 1 Dy gxyyy 110 4.190970 1 Dy gxyzz
46 -4.080487 1 Dy dxz 58 -1.302112 1 Dy dxz
Vector 106 Occ=0.000000D+00 E= 2.288048D+00
MO Center= -4.1D-01, -1.3D-03, -1.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.738120 1 Dy dxy 103 -16.745011 1 Dy gxxxy
108 -16.793082 1 Dy gxyyy 110 -16.793421 1 Dy gxyzz
52 6.207817 1 Dy dxz 104 -4.202571 1 Dy gxxxz
109 -4.212526 1 Dy gxyyz 111 -4.213704 1 Dy gxzzz
45 -4.084589 1 Dy dxy 57 -1.303406 1 Dy dxy
Vector 107 Occ=0.000000D+00 E= 2.291808D+00
MO Center= -3.9D-02, -3.2D-04, 3.0D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.418909 1 Dy fxyz 96 -1.857268 1 Dy fxyz
87 -1.582655 1 Dy fxzz 85 1.569401 1 Dy fxyy
66 -1.093330 1 Dy fxyz 52 1.043291 1 Dy dxz
51 -0.930925 1 Dy dxy 97 0.900649 1 Dy fxzz
95 -0.811664 1 Dy fxyy 104 -0.731734 1 Dy gxxxz
Vector 108 Occ=0.000000D+00 E= 2.332724D+00
MO Center= 6.1D-03, -5.0D-04, 8.6D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 19.061205 1 Dy dxx 102 -10.963584 1 Dy gxxxx
9 -9.863071 1 Dy s 107 -7.410076 1 Dy gxxzz
105 -7.372240 1 Dy gxxyy 114 7.319966 1 Dy gyyzz
112 3.680654 1 Dy gyyyy 116 3.639372 1 Dy gzzzz
53 -3.375466 1 Dy dyy 55 -3.315928 1 Dy dzz
Vector 109 Occ=0.000000D+00 E= 2.467175D+00
MO Center= 6.6D-01, -2.1D-03, 4.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.802523 1 Dy dxz 109 -3.659082 1 Dy gxyyz
111 -3.659233 1 Dy gxzzz 104 -2.384891 1 Dy gxxxz
84 -2.231551 1 Dy fxxz 94 1.875844 1 Dy fxxz
51 -1.337667 1 Dy dxy 150 1.273591 2 Cl dxz
144 -1.266227 2 Cl dxz 108 1.019882 1 Dy gxyyy
Vector 110 Occ=0.000000D+00 E= 2.468483D+00
MO Center= 6.5D-01, 4.9D-04, 4.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.806750 1 Dy dxy 108 -3.661781 1 Dy gxyyy
110 -3.661678 1 Dy gxyzz 103 -2.389459 1 Dy gxxxy
83 -2.244577 1 Dy fxxy 93 1.878842 1 Dy fxxy
52 1.360015 1 Dy dxz 149 1.270056 2 Cl dxy
143 -1.260538 2 Cl dxy 109 -1.036664 1 Dy gxyyz
Vector 111 Occ=0.000000D+00 E= 2.558847D+00
MO Center= 7.1D-01, 2.7D-04, -1.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.653462 1 Dy dxx 9 -7.704162 1 Dy s
102 -7.393636 1 Dy gxxxx 114 5.558496 1 Dy gyyzz
105 -4.977064 1 Dy gxxyy 107 -4.986119 1 Dy gxxzz
112 2.784107 1 Dy gyyyy 116 2.774515 1 Dy gzzzz
53 -2.523963 1 Dy dyy 55 -2.510024 1 Dy dzz
Vector 112 Occ=0.000000D+00 E= 3.046138D+00
MO Center= 7.0D-01, 2.1D-04, -6.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 15.882077 1 Dy dxx 102 -8.452603 1 Dy gxxxx
114 8.443071 1 Dy gyyzz 105 -6.802058 1 Dy gxxyy
107 -6.804698 1 Dy gxxzz 53 -5.914544 1 Dy dyy
55 -5.910346 1 Dy dzz 8 -4.553161 1 Dy s
112 4.223086 1 Dy gyyyy 116 4.220157 1 Dy gzzzz
Vector 113 Occ=0.000000D+00 E= 3.672648D+00
MO Center= -8.8D-01, -8.9D-05, 1.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 31.256123 1 Dy s 50 -23.121965 1 Dy dxx
105 21.671305 1 Dy gxxyy 107 21.666892 1 Dy gxxzz
114 17.463636 1 Dy gyyzz 53 -16.641446 1 Dy dyy
55 -16.635227 1 Dy dzz 102 12.647099 1 Dy gxxxx
8 -9.571537 1 Dy s 112 8.733477 1 Dy gyyyy
Vector 114 Occ=0.000000D+00 E= 3.964956D+00
MO Center= -4.9D-01, 2.3D-03, -2.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.486165 1 Dy pz 22 12.626655 1 Dy pz
84 -10.850483 1 Dy fxxz 89 -10.855083 1 Dy fyyz
91 -10.852095 1 Dy fzzz 24 -10.555671 1 Dy py
21 -9.881286 1 Dy py 83 8.491728 1 Dy fxxy
88 8.495601 1 Dy fyyy 90 8.489022 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.965675D+00
MO Center= -4.9D-01, -1.8D-03, -1.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.487475 1 Dy py 21 12.616943 1 Dy py
83 -10.847369 1 Dy fxxy 88 -10.848475 1 Dy fyyy
90 -10.851935 1 Dy fyzz 25 10.554880 1 Dy pz
22 9.875266 1 Dy pz 84 -8.489803 1 Dy fxxz
89 -8.488718 1 Dy fyyz 91 -8.491703 1 Dy fzzz
Vector 116 Occ=0.000000D+00 E= 4.049477D+00
MO Center= -4.4D-02, -4.5D-04, 2.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.093990 1 Dy px 20 15.450942 1 Dy px
85 -13.920078 1 Dy fxyy 87 -13.919530 1 Dy fxzz
82 -13.753618 1 Dy fxxx 9 13.085769 1 Dy s
50 -10.915806 1 Dy dxx 105 8.114301 1 Dy gxxyy
107 8.113309 1 Dy gxxzz 92 -6.323478 1 Dy fxxx
Vector 117 Occ=0.000000D+00 E= 4.336042D+00
MO Center= 1.9D+00, -9.4D-07, 1.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.668808 2 Cl s 121 7.114897 2 Cl s
148 -4.068850 2 Cl dxx 151 -3.984995 2 Cl dyy
153 -3.984997 2 Cl dzz 120 -3.673754 2 Cl s
23 -3.299741 1 Dy px 142 -3.164480 2 Cl dxx
145 -3.168267 2 Cl dyy 147 -3.168269 2 Cl dzz
Vector 118 Occ=0.000000D+00 E= 7.101950D+00
MO Center= -4.9D-01, 2.3D-04, -2.4D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.148691 1 Dy fxyz 86 -2.884294 1 Dy fxyz
66 -2.221622 1 Dy fxyz 75 -2.223527 1 Dy fxyy
77 2.230024 1 Dy fxzz 85 1.559833 1 Dy fxyy
87 -1.536407 1 Dy fxzz 65 1.192412 1 Dy fxyy
67 -1.192420 1 Dy fxzz 96 0.927816 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.133690D+00
MO Center= -4.9D-01, -3.2D-04, 9.5D-04, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.644216 1 Dy fyzz 90 -2.537737 1 Dy fyzz
70 -1.969341 1 Dy fyzz 78 -1.186971 1 Dy fyyy
74 0.829143 1 Dy fxxz 88 0.807375 1 Dy fyyy
100 0.804551 1 Dy fyzz 68 0.639572 1 Dy fyyy
84 -0.516367 1 Dy fxxz 64 -0.430302 1 Dy fxxz
Vector 120 Occ=0.000000D+00 E= 7.159537D+00
MO Center= -4.9D-01, 4.2D-04, 1.5D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.641434 1 Dy fyyz 89 -2.518497 1 Dy fyyz
69 -1.975126 1 Dy fyyz 81 -1.192951 1 Dy fzzz
73 -0.872601 1 Dy fxxy 91 0.822920 1 Dy fzzz
99 0.803638 1 Dy fyyz 71 0.646881 1 Dy fzzz
83 0.572566 1 Dy fxxy 63 0.459014 1 Dy fxxy
Vector 121 Occ=0.000000D+00 E= 7.177343D+00
MO Center= -4.9D-01, -5.3D-04, 1.5D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.347068 1 Dy fxyz 86 -3.006415 1 Dy fxyz
66 -2.360057 1 Dy fxyz 75 2.099710 1 Dy fxyy
77 -1.984590 1 Dy fxzz 85 -1.431239 1 Dy fxyy
87 1.393417 1 Dy fxzz 65 -1.135311 1 Dy fxyy
67 1.082175 1 Dy fxzz 96 0.965626 1 Dy fxyz
Vector 122 Occ=0.000000D+00 E= 7.221059D+00
MO Center= -4.9D-01, -2.2D-03, -1.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.713699 1 Dy fxxz 84 -2.645277 1 Dy fxxz
64 -1.997447 1 Dy fxxz 81 -0.973558 1 Dy fzzz
94 0.949959 1 Dy fxxz 80 -0.889541 1 Dy fyzz
79 -0.814012 1 Dy fyyz 76 -0.727683 1 Dy fxyz
91 0.684734 1 Dy fzzz 90 0.626083 1 Dy fyzz
Vector 123 Occ=0.000000D+00 E= 7.224796D+00
MO Center= -4.9D-01, 7.8D-03, 3.9D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.724295 1 Dy fxxy 83 -2.655617 1 Dy fxxy
63 -2.005010 1 Dy fxxy 78 -0.991587 1 Dy fyyy
93 0.951805 1 Dy fxxy 79 0.874818 1 Dy fyyz
80 -0.773214 1 Dy fyzz 88 0.693665 1 Dy fyyy
89 -0.593772 1 Dy fyyz 76 0.570500 1 Dy fxyz
Vector 124 Occ=0.000000D+00 E= 7.249312D+00
MO Center= -4.9D-01, 6.4D-04, -5.3D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.812442 1 Dy dyz 42 -2.478541 1 Dy dyz
106 -2.234709 1 Dy gxxyz 113 -2.235878 1 Dy gyyyz
115 -2.235877 1 Dy gyzzz 51 -2.118563 1 Dy dxy
39 1.881741 1 Dy dxy 52 -1.689605 1 Dy dxz
103 1.686051 1 Dy gxxxy 108 1.688226 1 Dy gxyyy
Vector 125 Occ=0.000000D+00 E= 7.260318D+00
MO Center= -4.9D-01, 5.8D-03, 9.4D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.008953 1 Dy dxy 39 -2.676328 1 Dy dxy
52 2.662831 1 Dy dxz 103 -2.394225 1 Dy gxxxy
108 -2.398547 1 Dy gxyyy 110 -2.398425 1 Dy gxyzz
40 -2.373001 1 Dy dxz 104 -2.120527 1 Dy gxxxz
109 -2.122572 1 Dy gxyyz 111 -2.122346 1 Dy gxzzz
Vector 126 Occ=0.000000D+00 E= 7.260830D+00
MO Center= -4.9D-01, -5.1D-03, 3.9D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.558624 1 Dy dxz 40 -3.173613 1 Dy dxz
51 -3.140309 1 Dy dxy 104 -2.834429 1 Dy gxxxz
109 -2.836333 1 Dy gxyyz 111 -2.836449 1 Dy gxzzz
39 2.799471 1 Dy dxy 103 2.500869 1 Dy gxxxy
108 2.503029 1 Dy gxyyy 110 2.503096 1 Dy gxyzz
Vector 127 Occ=0.000000D+00 E= 7.266508D+00
MO Center= -5.0D-01, -2.4D-03, 2.0D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.524669 1 Dy dyz 42 -3.118809 1 Dy dyz
106 -2.801804 1 Dy gxxyz 113 -2.803327 1 Dy gyyyz
115 -2.803252 1 Dy gyzzz 55 -1.721194 1 Dy dzz
48 1.599626 1 Dy dyz 36 1.550538 1 Dy dyz
43 1.486845 1 Dy dzz 53 1.482828 1 Dy dyy
Vector 128 Occ=0.000000D+00 E= 7.273162D+00
MO Center= -6.7D-01, -6.5D-03, -3.9D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.268539 1 Dy dxx 77 -1.915126 1 Dy fxzz
75 -1.755430 1 Dy fxyy 114 1.680751 1 Dy gyyzz
102 -1.671409 1 Dy gxxxx 38 -1.561861 1 Dy dxx
87 1.432105 1 Dy fxzz 85 1.322420 1 Dy fxyy
72 1.229674 1 Dy fxxx 53 -1.092914 1 Dy dyy
Vector 129 Occ=0.000000D+00 E= 7.406004D+00
MO Center= -2.9D-01, 2.1D-03, -2.5D-03, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.438884 1 Dy s 38 -1.824097 1 Dy dxx
77 1.602086 1 Dy fxzz 75 1.553201 1 Dy fxyy
47 -1.465198 1 Dy dyy 49 -1.469705 1 Dy dzz
43 1.335038 1 Dy dzz 41 1.326267 1 Dy dyy
87 -1.323505 1 Dy fxzz 85 -1.290240 1 Dy fxyy
Vector 130 Occ=0.000000D+00 E= 8.040216D+00
MO Center= -6.5D-01, 2.8D-05, 2.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 25.966730 1 Dy s 9 -20.725852 1 Dy s
105 -18.837361 1 Dy gxxyy 107 -18.834610 1 Dy gxxzz
114 -17.270360 1 Dy gyyzz 6 -15.759960 1 Dy s
50 14.962478 1 Dy dxx 53 12.425997 1 Dy dyy
55 12.422609 1 Dy dzz 102 -10.115024 1 Dy gxxxx
Vector 131 Occ=0.000000D+00 E= 8.533004D+00
MO Center= -4.9D-01, -9.3D-04, -2.3D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 33.850982 1 Dy py 83 -18.378909 1 Dy fxxy
88 -18.381272 1 Dy fyyy 90 -18.383768 1 Dy fyzz
22 16.180167 1 Dy pz 18 -12.660158 1 Dy py
24 12.573926 1 Dy py 84 -8.785656 1 Dy fxxz
89 -8.782448 1 Dy fyyz 91 -8.787532 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.533652D+00
MO Center= -4.9D-01, 1.4D-03, -2.8D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 33.843059 1 Dy pz 84 -18.372666 1 Dy fxxz
89 -18.378625 1 Dy fyyz 91 -18.375536 1 Dy fzzz
21 -16.182192 1 Dy py 19 -12.654258 1 Dy pz
25 12.568387 1 Dy pz 83 8.784126 1 Dy fxxy
88 8.788985 1 Dy fyyy 90 8.779672 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.611726D+00
MO Center= -3.5D-01, -4.6D-04, 2.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 37.722241 1 Dy px 82 -20.835534 1 Dy fxxx
85 -20.939384 1 Dy fxyy 87 -20.938101 1 Dy fxzz
23 15.058731 1 Dy px 17 -14.266849 1 Dy px
72 -5.290515 1 Dy fxxx 75 -5.200916 1 Dy fxyy
77 -5.202683 1 Dy fxzz 9 5.109808 1 Dy s
Vector 134 Occ=0.000000D+00 E= 1.413765D+01
MO Center= 2.0D+00, -4.9D-08, 3.8D-07, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 5.016733 2 Cl s 122 4.284847 2 Cl s
119 -3.140194 2 Cl s 142 -2.579838 2 Cl dxx
145 -2.578560 2 Cl dyy 147 -2.578560 2 Cl dzz
148 -1.848696 2 Cl dxx 151 -1.851450 2 Cl dyy
153 -1.851450 2 Cl dzz 120 1.378446 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.751010D+01
MO Center= -4.9D-01, 5.2D-04, 2.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 32.856836 1 Dy py 22 18.752704 1 Dy pz
83 -15.579549 1 Dy fxxy 88 -15.582109 1 Dy fyyy
90 -15.581664 1 Dy fyzz 73 -12.140038 1 Dy fxxy
78 -12.137292 1 Dy fyyy 80 -12.138047 1 Dy fyzz
84 -8.891790 1 Dy fxxz 89 -8.894063 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.751254D+01
MO Center= -4.9D-01, -8.2D-04, 1.4D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.822495 1 Dy pz 21 -18.753924 1 Dy py
84 -15.563291 1 Dy fxxz 89 -15.565113 1 Dy fyyz
91 -15.565636 1 Dy fzzz 74 -12.127943 1 Dy fxxz
79 -12.126518 1 Dy fyyz 81 -12.125610 1 Dy fzzz
83 8.892535 1 Dy fxxy 88 8.893447 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.757099D+01
MO Center= -5.4D-01, 3.1D-04, -1.8D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.338413 1 Dy px 82 -18.388106 1 Dy fxxx
85 -18.401835 1 Dy fxyy 87 -18.401890 1 Dy fxzz
72 -14.038533 1 Dy fxxx 75 -14.032074 1 Dy fxyy
77 -14.032019 1 Dy fxzz 23 9.992157 1 Dy px
14 4.555219 1 Dy px 17 3.926718 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.856003D+01
MO Center= -4.6D-01, -1.7D-05, 9.2D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.482422 1 Dy s 8 -22.526043 1 Dy s
5 -21.299463 1 Dy s 9 14.801248 1 Dy s
105 13.456252 1 Dy gxxyy 107 13.456373 1 Dy gxxzz
114 12.456328 1 Dy gyyzz 38 -10.350950 1 Dy dxx
41 -10.256987 1 Dy dyy 43 -10.256789 1 Dy dzz
Vector 139 Occ=0.000000D+00 E= 2.566027D+01
MO Center= 2.0D+00, -1.2D-06, 1.5D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.588575 2 Cl pz 125 2.563615 2 Cl pz
127 -2.268863 2 Cl py 124 -2.246986 2 Cl py
135 -1.821397 2 Cl pz 134 1.596439 2 Cl py
138 0.949931 2 Cl pz 137 -0.832607 2 Cl py
141 -0.464601 2 Cl pz 140 0.407219 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.566034D+01
MO Center= 2.0D+00, 7.5D-07, 7.6D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.588575 2 Cl py 124 2.563616 2 Cl py
128 2.268863 2 Cl pz 125 2.246987 2 Cl pz
134 -1.821400 2 Cl py 135 -1.596440 2 Cl pz
137 0.949936 2 Cl py 138 0.832609 2 Cl pz
140 -0.464603 2 Cl py 141 -0.407220 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.654491D+01
MO Center= 2.0D+00, 2.3D-07, -5.3D-07, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.688054 1 Dy s 123 3.516203 2 Cl px
126 3.521533 2 Cl px 133 -2.653602 2 Cl px
53 -2.050156 1 Dy dyy 55 -2.050147 1 Dy dzz
114 2.053193 1 Dy gyyzz 136 1.665902 2 Cl px
50 1.108447 1 Dy dxx 112 1.026600 1 Dy gyyyy
Vector 142 Occ=0.000000D+00 E= 4.835701D+01
MO Center= -4.9D-01, 6.0D-06, 4.6D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.698793 1 Dy py 18 18.914900 1 Dy py
73 -16.549791 1 Dy fxxy 78 -16.549798 1 Dy fyyy
80 -16.549806 1 Dy fyzz 83 -11.486020 1 Dy fxxy
88 -11.486680 1 Dy fyyy 90 -11.486678 1 Dy fyzz
63 -9.701377 1 Dy fxxy 68 -9.700883 1 Dy fyyy
Vector 143 Occ=0.000000D+00 E= 4.835788D+01
MO Center= -4.9D-01, -4.8D-06, 2.0D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.698358 1 Dy pz 19 18.914944 1 Dy pz
74 -16.549716 1 Dy fxxz 79 -16.549724 1 Dy fyyz
81 -16.549635 1 Dy fzzz 84 -11.485776 1 Dy fxxz
89 -11.486437 1 Dy fyyz 91 -11.486488 1 Dy fzzz
64 -9.701174 1 Dy fxxz 69 -9.700678 1 Dy fyyz
Vector 144 Occ=0.000000D+00 E= 4.843071D+01
MO Center= -4.9D-01, -1.4D-06, -1.8D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.166839 1 Dy px 17 18.808813 1 Dy px
72 -16.670667 1 Dy fxxx 75 -16.664949 1 Dy fxyy
77 -16.664941 1 Dy fxzz 82 -11.840188 1 Dy fxxx
85 -11.852169 1 Dy fxyy 87 -11.852175 1 Dy fxzz
62 -9.719684 1 Dy fxxx 65 -9.721731 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.196510D+01
MO Center= -5.0D-01, -4.1D-08, -1.1D-07, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.545057 1 Dy s 32 -33.424263 1 Dy dxx
35 -33.437050 1 Dy dyy 37 -33.437068 1 Dy dzz
4 -22.431990 1 Dy s 8 -20.579420 1 Dy s
38 -15.885834 1 Dy dxx 41 -15.812872 1 Dy dyy
43 -15.812855 1 Dy dzz 9 14.535008 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.213524D+02
MO Center= -4.9D-01, -3.7D-05, -2.7D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.838800 1 Dy py 63 13.939721 1 Dy fxxy
68 13.939830 1 Dy fyyy 70 13.939744 1 Dy fyzz
16 12.213127 1 Dy pz 64 10.110432 1 Dy fxxz
69 10.110614 1 Dy fyyz 71 10.110450 1 Dy fzzz
18 -8.155805 1 Dy py 19 -5.915354 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.213557D+02
MO Center= -4.9D-01, 6.5D-05, -7.6D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.695556 1 Dy pz 15 -12.497435 1 Dy py
64 12.165564 1 Dy fxxz 69 12.165473 1 Dy fyyz
71 12.165579 1 Dy fzzz 63 -10.345856 1 Dy fxxy
68 -10.345841 1 Dy fyyy 70 -10.345972 1 Dy fyzz
14 -8.578331 1 Dy px 19 -7.117794 1 Dy pz
Vector 148 Occ=0.000000D+00 E= 1.213606D+02
MO Center= -4.9D-01, -2.8D-05, 1.0D-04, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.949978 1 Dy px 62 15.684868 1 Dy fxxx
65 15.684627 1 Dy fxyy 67 15.684603 1 Dy fxzz
17 -9.184521 1 Dy px 16 8.978652 1 Dy pz
64 7.432788 1 Dy fxxz 69 7.432891 1 Dy fyyz
71 7.432895 1 Dy fzzz 72 5.465482 1 Dy fxxx
Vector 149 Occ=0.000000D+00 E= 1.238505D+02
MO Center= -5.0D-01, -4.3D-07, 1.6D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.085824 1 Dy s 4 -48.756420 1 Dy s
32 -47.994060 1 Dy dxx 35 -48.004270 1 Dy dyy
37 -48.004261 1 Dy dzz 3 34.965762 1 Dy s
5 20.094250 1 Dy s 8 -17.949950 1 Dy s
2 -17.475737 1 Dy s 38 -16.390524 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209131D+02
MO Center= 2.0D+00, 1.1D-09, -4.1D-09, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978647 2 Cl s 119 -1.764270 2 Cl s
117 -1.555199 2 Cl s 121 1.125522 2 Cl s
122 0.962859 2 Cl s 120 0.788431 2 Cl s
142 -0.611466 2 Cl dxx 145 -0.611431 2 Cl dyy
147 -0.611431 2 Cl dzz 148 -0.412735 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.766912D+02
MO Center= -4.9D-01, 1.4D-07, -7.3D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.134983 1 Dy s 4 -27.497280 1 Dy s
3 27.352098 1 Dy s 32 -20.879764 1 Dy dxx
35 -20.882814 1 Dy dyy 37 -20.882814 1 Dy dzz
2 -14.164238 1 Dy s 5 13.862661 1 Dy s
38 -5.896371 1 Dy dxx 8 -5.866535 1 Dy s
Vector 152 Occ=0.000000D+00 E= 6.060432D+02
MO Center= -4.9D-01, 5.3D-09, -5.3D-08, r^2= 9.9D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.524993 1 Dy s 3 20.233523 1 Dy s
4 -15.668122 1 Dy s 2 -13.114436 1 Dy s
32 -9.822580 1 Dy dxx 35 -9.823389 1 Dy dyy
37 -9.823390 1 Dy dzz 5 8.552739 1 Dy s
7 -2.520455 1 Dy s 38 -2.245362 1 Dy dxx
Line search:
step= 1.00 grad=-7.1D-03 hess= 5.8D-04 energy= -1345.301377 mode=restrict
new step= 4.00 predicted energy= -1345.313947
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 Dy 66.0000 -0.38008094 0.00000000 0.00000000
2 Cl 17.0000 1.90261721 0.00000000 0.00000000
Atomic Mass
-----------
Dy 163.928800
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 260.1031037836
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
13.7178051022 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Dy Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 211
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
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
1.10D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1345.3038777597 4.64D-01 2.22D-01 1027.3
2 -1345.3071565022 2.55D-01 8.36D-02 1031.8
3 -1345.3087324541 4.41D-02 2.53D-02 1041.3
4 -1345.3088347214 1.56D-02 7.98D-03 1053.3
5 -1345.3088898051 4.39D-03 1.18D-03 1075.1
6 -1345.3089092927 5.33D-03 1.79D-03 1099.1
7 -1345.3089158820 1.68D-03 8.21D-04 1124.7
8 -1345.3089215631 2.37D-03 1.07D-03 1149.5
9 -1345.3089224999 9.29D-04 4.17D-04 1169.4
10 -1345.3089240102 2.00D-03 9.56D-04 1188.7
11 -1345.3089245676 7.91D-04 3.33D-04 1210.9
12 -1345.3089248633 6.36D-04 2.04D-04 1230.0
13 -1345.3089250391 2.44D-04 8.82D-05 1246.6
Total DFT energy = -1345.308925039091
One electron energy = -2498.543032532464
Coulomb energy = 1084.333039378765
Exchange-Corr. energy = -80.855264366837
Nuclear repulsion energy = 149.756332481446
Numeric. integr. density = 54.000000057460
Total iterative time = 221.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017366D+02
MO Center= 1.9D+00, -2.8D-09, 8.2D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653934 2 Cl s 117 0.411632 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.527762D+01
MO Center= -3.8D-01, -1.1D-05, 2.8D-05, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.081601 1 Dy s 5 -0.984255 1 Dy s
3 -0.582066 1 Dy s 6 -0.438470 1 Dy s
2 0.126892 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.103192D+01
MO Center= -3.8D-01, 5.5D-05, -1.6D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.494232 1 Dy py 16 0.471043 1 Dy pz
12 0.218864 1 Dy py 13 0.208595 1 Dy pz
14 -0.174752 1 Dy px 11 -0.077368 1 Dy px
21 -0.032655 1 Dy py 22 -0.031117 1 Dy pz
69 -0.026780 1 Dy fyyz 68 -0.025298 1 Dy fyyy
Vector 4 Occ=1.000000D+00 E=-1.102625D+01
MO Center= -3.8D-01, -8.9D-05, 1.8D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.490287 1 Dy py 16 -0.398745 1 Dy pz
14 0.312076 1 Dy px 12 0.217079 1 Dy py
13 -0.176549 1 Dy pz 11 0.138141 1 Dy px
21 -0.032375 1 Dy py 22 0.026324 1 Dy pz
70 -0.026097 1 Dy fyzz
Vector 5 Occ=1.000000D+00 E=-1.100833D+01
MO Center= -3.8D-01, 3.1D-05, -1.5D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.607579 1 Dy px 16 0.340305 1 Dy pz
11 0.268802 1 Dy px 13 0.150593 1 Dy pz
15 -0.109671 1 Dy py 12 -0.048532 1 Dy py
20 -0.040422 1 Dy px 62 -0.029436 1 Dy fxxx
65 -0.028663 1 Dy fxyy 67 -0.026880 1 Dy fxzz
Vector 6 Occ=1.000000D+00 E=-9.652159D+00
MO Center= 1.9D+00, -2.0D-06, 6.7D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612435 2 Cl s 119 0.500730 2 Cl s
118 -0.327275 2 Cl s 117 -0.121770 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.411531D+00
MO Center= 1.9D+00, 6.2D-06, -2.0D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.232188 2 Cl px 126 0.333164 2 Cl px
125 -0.058501 2 Cl pz 133 0.052360 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.409278D+00
MO Center= 1.9D+00, -7.2D-06, 2.0D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.204865 2 Cl py 127 0.325720 2 Cl py
125 -0.263845 2 Cl pz 128 -0.071327 2 Cl pz
134 0.051277 2 Cl py 123 -0.029961 2 Cl px
Vector 9 Occ=1.000000D+00 E=-7.409265D+00
MO Center= 1.9D+00, 2.6D-06, 1.3D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.203817 2 Cl pz 128 0.325437 2 Cl pz
124 0.264942 2 Cl py 127 0.071624 2 Cl py
123 0.053316 2 Cl px 135 0.051232 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-5.962195D+00
MO Center= -3.8D-01, -3.5D-06, -2.1D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.902445 1 Dy dyz 35 0.510371 1 Dy dyy
42 0.328855 1 Dy dyz 34 0.316556 1 Dy dxz
37 -0.277065 1 Dy dzz 32 -0.233633 1 Dy dxx
33 -0.185460 1 Dy dxy 41 0.185864 1 Dy dyy
40 0.115348 1 Dy dxz 43 -0.101085 1 Dy dzz
Vector 11 Occ=1.000000D+00 E=-5.941385D+00
MO Center= -3.8D-01, 7.9D-06, -8.7D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.693244 1 Dy dxx 37 -0.555536 1 Dy dzz
38 0.253660 1 Dy dxx 36 0.218297 1 Dy dyz
34 -0.215995 1 Dy dxz 43 -0.202379 1 Dy dzz
33 -0.144683 1 Dy dxy 35 -0.136731 1 Dy dyy
42 0.079650 1 Dy dyz 40 -0.078702 1 Dy dxz
Vector 12 Occ=1.000000D+00 E=-5.923268D+00
MO Center= -3.8D-01, 2.9D-05, 1.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.857912 1 Dy dyz 35 -0.486440 1 Dy dyy
33 0.440477 1 Dy dxy 37 0.355851 1 Dy dzz
42 0.313058 1 Dy dyz 34 0.196722 1 Dy dxz
41 -0.177468 1 Dy dyy 39 0.160881 1 Dy dxy
32 0.130768 1 Dy dxx 43 0.129880 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.916870D+00
MO Center= -3.8D-01, -3.0D-05, 2.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.144521 1 Dy dxy 39 0.417793 1 Dy dxy
34 0.375009 1 Dy dxz 37 -0.254087 1 Dy dzz
36 -0.251689 1 Dy dyz 35 0.200700 1 Dy dyy
40 0.136864 1 Dy dxz 43 -0.092662 1 Dy dzz
42 -0.091750 1 Dy dyz 45 0.090911 1 Dy dxy
Vector 14 Occ=1.000000D+00 E=-5.911751D+00
MO Center= -3.8D-01, 7.1D-06, -4.1D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.184401 1 Dy dxz 40 0.432549 1 Dy dxz
33 -0.412259 1 Dy dxy 36 -0.263706 1 Dy dyz
39 -0.150580 1 Dy dxy 32 0.149804 1 Dy dxx
35 -0.143705 1 Dy dyy 42 -0.096239 1 Dy dyz
46 0.094323 1 Dy dxz 38 0.054951 1 Dy dxx
Vector 15 Occ=1.000000D+00 E=-2.255980D+00
MO Center= -3.9D-01, 1.5D-04, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721555 1 Dy s 4 -0.570597 1 Dy s
8 -0.477676 1 Dy s 3 0.268645 1 Dy s
6 0.241355 1 Dy s 9 -0.200624 1 Dy s
44 -0.170961 1 Dy dxx 47 -0.168276 1 Dy dyy
49 -0.167961 1 Dy dzz 7 -0.146585 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.396129D+00
MO Center= -3.3D-01, 1.6D-04, -1.4D-04, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.693287 1 Dy px 14 0.454971 1 Dy px
23 0.433479 1 Dy px 17 0.244658 1 Dy px
22 -0.231780 1 Dy pz 11 0.157793 1 Dy px
16 -0.157574 1 Dy pz 25 -0.137074 1 Dy pz
19 -0.089467 1 Dy pz 121 0.081510 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.389448D+00
MO Center= -3.8D-01, -7.0D-04, 7.4D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.653796 1 Dy py 15 0.444839 1 Dy py
24 0.388700 1 Dy py 22 0.286451 1 Dy pz
18 0.251077 1 Dy py 16 0.194911 1 Dy pz
25 0.170277 1 Dy pz 12 0.154175 1 Dy py
19 0.110042 1 Dy pz 20 0.093545 1 Dy px
Vector 18 Occ=1.000000D+00 E=-1.386142D+00
MO Center= -3.8D-01, 6.6D-04, -8.8D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.617605 1 Dy pz 16 0.420306 1 Dy pz
25 0.368314 1 Dy pz 21 -0.300485 1 Dy py
19 0.236330 1 Dy pz 20 0.214217 1 Dy px
15 -0.204481 1 Dy py 24 -0.179212 1 Dy py
13 0.145656 1 Dy pz 14 0.140652 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.910350D-01
MO Center= 1.8D+00, 4.5D-05, -1.8D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720441 2 Cl s 120 -0.402718 2 Cl s
122 0.299053 2 Cl s 119 -0.222877 2 Cl s
20 -0.153517 1 Dy px 50 0.126206 1 Dy dxx
118 0.108986 2 Cl s 14 -0.099920 1 Dy px
23 -0.086006 1 Dy px 148 0.071468 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.710736D-01
MO Center= -3.8D-01, 7.3D-05, 1.3D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.574447 1 Dy fyyz 79 0.716592 1 Dy fyyz
63 -0.612622 1 Dy fxxy 89 0.451318 1 Dy fyyz
71 -0.437811 1 Dy fzzz 73 -0.278765 1 Dy fxxy
64 -0.260507 1 Dy fxxz 65 -0.222647 1 Dy fxyy
68 0.202406 1 Dy fyyy 81 -0.199145 1 Dy fzzz
Vector 21 Occ=1.000000D+00 E=-7.688833D-01
MO Center= -3.7D-01, -4.4D-05, 1.9D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.380375 1 Dy fyzz 67 0.651116 1 Dy fxzz
80 0.628486 1 Dy fyzz 68 -0.492247 1 Dy fyyy
90 0.396356 1 Dy fyzz 65 0.366294 1 Dy fxyy
66 -0.365697 1 Dy fxyz 62 -0.339105 1 Dy fxxx
77 0.297115 1 Dy fxzz 78 -0.224086 1 Dy fyyy
Vector 22 Occ=1.000000D+00 E=-7.651894D-01
MO Center= -3.8D-01, -5.0D-04, 5.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.513055 1 Dy fxyz 65 1.019975 1 Dy fxyy
64 0.782628 1 Dy fxxz 76 0.689027 1 Dy fxyz
63 -0.594958 1 Dy fxxy 75 0.464695 1 Dy fxyy
86 0.433480 1 Dy fxyz 67 -0.380242 1 Dy fxzz
74 0.356680 1 Dy fxxz 85 0.294490 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.589615D-01
MO Center= -3.8D-01, 3.9D-04, 2.1D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.170825 1 Dy fxxy 64 1.011945 1 Dy fxxz
70 -0.610774 1 Dy fyzz 73 0.533896 1 Dy fxxy
74 0.461421 1 Dy fxxz 71 -0.450123 1 Dy fzzz
69 0.337770 1 Dy fyyz 83 0.337543 1 Dy fxxy
66 -0.325197 1 Dy fxyz 84 0.291735 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.533108D-01
MO Center= -3.8D-01, -2.3D-04, -5.5D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.294824 1 Dy fxyz 64 -0.886609 1 Dy fxxz
63 0.874406 1 Dy fxxy 67 -0.696337 1 Dy fxzz
76 0.590698 1 Dy fxyz 69 0.506768 1 Dy fyyz
74 -0.404574 1 Dy fxxz 73 0.399014 1 Dy fxxy
86 0.373501 1 Dy fxyz 65 0.358219 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.451421D-01
MO Center= -3.6D-01, 6.7D-04, -1.3D-03, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.972321 1 Dy fxzz 70 -0.803842 1 Dy fyzz
65 0.685719 1 Dy fxyy 64 -0.624218 1 Dy fxxz
62 -0.552887 1 Dy fxxx 77 0.444840 1 Dy fxzz
80 -0.366963 1 Dy fyzz 75 0.314007 1 Dy fxyy
87 0.288481 1 Dy fxzz 74 -0.285367 1 Dy fxxz
Vector 26 Occ=1.000000D+00 E=-7.226380D-01
MO Center= -3.8D-01, 3.2D-05, 1.5D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.768824 1 Dy fxyz 65 -1.044959 1 Dy fxyy
67 0.948695 1 Dy fxzz 76 0.810053 1 Dy fxyz
86 0.520471 1 Dy fxyz 75 -0.478653 1 Dy fxyy
77 0.434387 1 Dy fxzz 85 -0.307880 1 Dy fxyy
87 0.278727 1 Dy fxzz 64 0.201583 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.571935D-01
MO Center= 1.6D+00, 1.8D-04, -7.7D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.510568 2 Cl px 50 -0.459923 1 Dy dxx
9 -0.341570 1 Dy s 123 -0.331369 2 Cl px
139 0.254607 2 Cl px 133 0.251017 2 Cl px
53 0.193838 1 Dy dyy 55 0.192663 1 Dy dzz
8 0.170772 1 Dy s 102 0.131542 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.310529D-01
MO Center= 1.7D+00, -2.3D-04, -2.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.408365 1 Dy dxz 138 0.403263 2 Cl pz
51 -0.367103 1 Dy dxy 137 -0.362414 2 Cl py
125 -0.246494 2 Cl pz 141 0.240506 2 Cl pz
124 0.221520 2 Cl py 140 -0.216085 2 Cl py
135 0.183036 2 Cl pz 134 -0.164492 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.309545D-01
MO Center= 1.7D+00, 2.5D-04, 1.3D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.408251 1 Dy dxy 137 0.403382 2 Cl py
52 0.366744 1 Dy dxz 138 0.362480 2 Cl pz
124 -0.246551 2 Cl py 140 0.240381 2 Cl py
125 -0.221556 2 Cl pz 141 0.216065 2 Cl pz
134 0.183086 2 Cl py 135 0.164525 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.802090D-01
MO Center= -5.0D-01, 1.2D-03, -7.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.477310 1 Dy s 50 -0.584337 1 Dy dxx
8 -0.396077 1 Dy s 56 -0.366047 1 Dy dxx
53 0.336660 1 Dy dyy 55 0.317179 1 Dy dzz
114 -0.241393 1 Dy gyyzz 5 0.216732 1 Dy s
4 -0.165282 1 Dy s 44 -0.159866 1 Dy dxx
Vector 31 Occ=0.000000D+00 E=-3.040841D-01
MO Center= -3.8D-01, -2.5D-03, 1.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.399499 1 Dy dyz 55 -0.637674 1 Dy dzz
53 0.633683 1 Dy dyy 60 0.462797 1 Dy dyz
106 -0.423281 1 Dy gxxyz 113 -0.399152 1 Dy gyyyz
115 -0.400745 1 Dy gyzzz 36 -0.290698 1 Dy dyz
59 0.212504 1 Dy dyy 61 -0.207919 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-2.996977D-01
MO Center= -3.8D-01, 2.4D-04, -3.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.267981 1 Dy dyz 53 -0.698463 1 Dy dyy
55 0.698048 1 Dy dzz 60 0.431040 1 Dy dyz
106 -0.384872 1 Dy gxxyz 113 -0.363347 1 Dy gyyyz
115 -0.363113 1 Dy gyzzz 36 -0.261098 1 Dy dyz
61 0.238144 1 Dy dzz 59 -0.236588 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.761155D-01
MO Center= -5.1D-01, -2.7D-03, -4.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.717308 1 Dy dxy 57 0.636093 1 Dy dxy
103 -0.497221 1 Dy gxxxy 108 -0.485669 1 Dy gxyyy
110 -0.486360 1 Dy gxyzz 33 -0.358940 1 Dy dxy
52 0.348419 1 Dy dxz 140 -0.215117 2 Cl py
45 0.208172 1 Dy dxy 27 -0.180166 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.759263D-01
MO Center= -5.1D-01, 5.4D-03, 2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.715036 1 Dy dxz 58 0.635550 1 Dy dxz
104 -0.495958 1 Dy gxxxz 109 -0.485518 1 Dy gxyyz
111 -0.485193 1 Dy gxzzz 34 -0.358369 1 Dy dxz
51 -0.347678 1 Dy dxy 141 -0.215086 2 Cl pz
46 0.207746 1 Dy dxz 28 -0.178767 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.541104D-01
MO Center= -1.2D+00, 8.7D-04, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.714842 1 Dy dxx 9 0.447126 1 Dy s
26 -0.339232 1 Dy px 56 0.320942 1 Dy dxx
55 -0.291696 1 Dy dzz 53 -0.286271 1 Dy dyy
20 0.267475 1 Dy px 122 -0.264780 2 Cl s
29 -0.224526 1 Dy px 139 0.216206 2 Cl px
Vector 36 Occ=0.000000D+00 E=-1.989694D-01
MO Center= -2.1D-01, -7.4D-04, -4.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.604554 1 Dy py 51 0.517187 1 Dy dxy
30 0.475051 1 Dy py 28 0.360268 1 Dy pz
52 0.308844 1 Dy dxz 31 0.282986 1 Dy pz
21 -0.183746 1 Dy py 140 -0.167106 2 Cl py
57 0.152448 1 Dy dxy 137 -0.146548 2 Cl py
Vector 37 Occ=0.000000D+00 E=-1.985017D-01
MO Center= -2.2D-01, -1.2D-03, 5.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.602884 1 Dy pz 52 0.513899 1 Dy dxz
31 0.477878 1 Dy pz 27 -0.359286 1 Dy py
51 -0.305650 1 Dy dxy 30 -0.284895 1 Dy py
22 -0.183340 1 Dy pz 141 -0.166302 2 Cl pz
58 0.151246 1 Dy dxz 138 -0.146263 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.184880D-01
MO Center= 1.4D+00, 2.9D-04, 5.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.310136 1 Dy s 29 1.143757 1 Dy px
129 -0.754847 2 Cl s 9 -0.659310 1 Dy s
122 -0.623670 2 Cl s 50 0.521594 1 Dy dxx
56 0.473536 1 Dy dxx 26 0.335851 1 Dy px
130 0.307577 2 Cl px 139 0.173741 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.069720D-02
MO Center= -2.0D+00, 5.6D-04, 3.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.140969 1 Dy s 10 -1.828469 1 Dy s
29 0.811769 1 Dy px 122 -0.646435 2 Cl s
129 -0.383710 2 Cl s 53 -0.373994 1 Dy dyy
55 -0.373213 1 Dy dzz 59 -0.268180 1 Dy dyy
61 -0.268934 1 Dy dzz 130 0.254465 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.521084D-02
MO Center= 2.1D+00, 3.3D-03, -5.2D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.221413 2 Cl pz 131 -0.844854 2 Cl py
28 -0.622718 1 Dy pz 52 -0.549493 1 Dy dxz
27 0.431214 1 Dy py 141 -0.416931 2 Cl pz
51 0.380139 1 Dy dxy 140 0.288432 2 Cl py
109 0.240253 1 Dy gxyyz 111 0.239869 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.513327D-02
MO Center= 2.1D+00, -3.2D-03, -2.2D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.217022 2 Cl py 132 0.842352 2 Cl pz
27 -0.630111 1 Dy py 51 -0.546228 1 Dy dxy
28 -0.435636 1 Dy pz 140 -0.415297 2 Cl py
52 -0.378011 1 Dy dxz 141 -0.287402 2 Cl pz
108 0.238198 1 Dy gxyyy 110 0.238658 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.671067D-02
MO Center= 1.2D+00, 1.9D-03, -8.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.962284 2 Cl s 29 -1.941138 1 Dy px
10 -1.688432 1 Dy s 122 -1.359539 2 Cl s
9 -1.009468 1 Dy s 139 -0.685839 2 Cl px
53 0.401150 1 Dy dyy 55 0.398697 1 Dy dzz
50 -0.386305 1 Dy dxx 114 -0.300034 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.671535D-02
MO Center= -9.1D-01, 3.9D-03, 2.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.584161 1 Dy py 30 -1.551544 1 Dy py
28 0.946954 1 Dy pz 31 -0.927779 1 Dy pz
131 0.814401 2 Cl py 51 -0.524064 1 Dy dxy
132 0.487349 2 Cl pz 93 -0.402800 1 Dy fxxy
24 0.373370 1 Dy py 98 -0.373916 1 Dy fyyy
Vector 44 Occ=0.000000D+00 E=-2.652673D-02
MO Center= -9.1D-01, -6.7D-03, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.590811 1 Dy pz 31 -1.550963 1 Dy pz
27 -0.951502 1 Dy py 30 0.927341 1 Dy py
132 0.807767 2 Cl pz 52 -0.519888 1 Dy dxz
131 -0.482607 2 Cl py 94 -0.404526 1 Dy fxxz
25 0.375812 1 Dy pz 99 -0.377194 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.567366D-02
MO Center= 2.2D+00, -2.4D-04, -1.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.468734 2 Cl s 130 -2.666189 2 Cl px
122 -2.447496 2 Cl s 10 -1.624987 1 Dy s
29 -1.463717 1 Dy px 9 -1.164844 1 Dy s
59 -0.487621 1 Dy dyy 61 -0.487681 1 Dy dzz
121 0.457952 2 Cl s 151 0.431758 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.570902D-02
MO Center= -3.2D-01, 3.5D-04, -2.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.706687 1 Dy dyz 106 -1.779209 1 Dy gxxyz
113 -1.755388 1 Dy gyyyz 115 -1.756318 1 Dy gyzzz
53 1.709765 1 Dy dyy 55 -1.653781 1 Dy dzz
60 -1.541421 1 Dy dyz 107 0.812411 1 Dy gxxzz
112 -0.807417 1 Dy gyyyy 105 -0.802145 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.800298D-02
MO Center= -3.2D-01, -6.1D-05, 2.2D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.403721 1 Dy dyz 55 1.892137 1 Dy dzz
53 -1.862303 1 Dy dyy 106 -1.634572 1 Dy gxxyz
113 -1.612582 1 Dy gyyyz 115 -1.612608 1 Dy gyzzz
60 -1.397515 1 Dy dyz 105 0.904139 1 Dy gxxyy
107 -0.898922 1 Dy gxxzz 116 -0.895129 1 Dy gzzzz
Vector 48 Occ=0.000000D+00 E= 4.479858D-02
MO Center= 2.2D-01, -1.9D-04, 8.1D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.791255 1 Dy s 26 2.605279 1 Dy px
29 -1.295561 1 Dy px 50 1.204211 1 Dy dxx
55 -1.052360 1 Dy dzz 53 -1.007827 1 Dy dyy
122 -0.975730 2 Cl s 139 0.893913 2 Cl px
10 -0.791773 1 Dy s 114 0.793432 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.438408D-02
MO Center= -5.5D-02, 3.4D-03, 1.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.989240 1 Dy dxy 57 -2.693824 1 Dy dxy
103 -2.372725 1 Dy gxxxy 108 -2.359586 1 Dy gxyyy
110 -2.358505 1 Dy gxyzz 131 0.785154 2 Cl py
52 -0.671076 1 Dy dxz 30 -0.663757 1 Dy py
45 -0.604196 1 Dy dxy 140 0.394700 2 Cl py
Vector 50 Occ=0.000000D+00 E= 9.446560D-02
MO Center= -5.5D-02, -3.6D-03, -1.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.991567 1 Dy dxz 58 -2.693813 1 Dy dxz
104 -2.373896 1 Dy gxxxz 109 -2.359713 1 Dy gxyyz
111 -2.360733 1 Dy gxzzz 132 0.784789 2 Cl pz
51 0.670623 1 Dy dxy 31 -0.663427 1 Dy pz
46 -0.604818 1 Dy dxz 141 0.394753 2 Cl pz
Vector 51 Occ=0.000000D+00 E= 1.394748D-01
MO Center= -1.3D-01, -1.1D-04, 4.9D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.009086 2 Cl s 9 -4.551040 1 Dy s
26 -4.435699 1 Dy px 122 3.200724 2 Cl s
56 -2.908548 1 Dy dxx 10 -2.239165 1 Dy s
29 -2.122882 1 Dy px 139 -1.895945 2 Cl px
130 -1.783136 2 Cl px 53 -1.610276 1 Dy dyy
Vector 52 Occ=0.000000D+00 E= 2.110341D-01
MO Center= 2.4D-01, 2.7D-04, -2.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.344512 1 Dy s 56 -5.093510 1 Dy dxx
129 4.228051 2 Cl s 59 -4.009439 1 Dy dyy
61 -4.009085 1 Dy dzz 130 -2.152588 2 Cl px
26 -2.124589 1 Dy px 8 -1.426978 1 Dy s
53 -1.108724 1 Dy dyy 55 -1.110495 1 Dy dzz
Vector 53 Occ=0.000000D+00 E= 2.493418D-01
MO Center= 1.3D+00, -7.0D-04, 8.3D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.712125 2 Cl s 9 -3.409988 1 Dy s
139 -3.023989 2 Cl px 121 -1.487235 2 Cl s
53 1.470604 1 Dy dyy 55 1.468277 1 Dy dzz
130 1.456493 2 Cl px 50 1.400035 1 Dy dxx
114 -1.192517 1 Dy gyyzz 23 1.115785 1 Dy px
Vector 54 Occ=0.000000D+00 E= 2.540522D-01
MO Center= 1.5D+00, 3.3D-03, 1.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.421735 1 Dy fxxy 149 -1.106959 2 Cl dxy
131 0.880295 2 Cl py 51 0.849031 1 Dy dxy
140 -0.789979 2 Cl py 27 -0.639684 1 Dy py
108 -0.588105 1 Dy gxyyy 110 -0.588315 1 Dy gxyzz
24 -0.578491 1 Dy py 57 -0.477648 1 Dy dxy
Vector 55 Occ=0.000000D+00 E= 2.540951D-01
MO Center= 1.5D+00, 8.4D-04, -4.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.420814 1 Dy fxxz 150 -1.106286 2 Cl dxz
132 0.880665 2 Cl pz 52 0.848821 1 Dy dxz
141 -0.790871 2 Cl pz 28 -0.639840 1 Dy pz
109 -0.588411 1 Dy gxyyz 111 -0.588005 1 Dy gxzzz
25 -0.578967 1 Dy pz 58 -0.477355 1 Dy dxz
Vector 56 Occ=0.000000D+00 E= 2.547313D-01
MO Center= 1.5D+00, -1.4D-03, -2.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.038550 2 Cl dyz 96 0.936947 1 Dy fxyz
54 0.545749 1 Dy dyz 153 -0.468072 2 Cl dzz
151 0.462325 2 Cl dyy 97 -0.422179 1 Dy fxzz
95 0.417435 1 Dy fxyy 60 -0.318487 1 Dy dyz
113 -0.298592 1 Dy gyyyz 115 -0.298460 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.551453D-01
MO Center= 1.5D+00, -2.1D-03, -2.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.932016 2 Cl dyz 96 0.828943 1 Dy fxyz
151 -0.520494 2 Cl dyy 153 0.519606 2 Cl dzz
54 0.496230 1 Dy dyz 95 -0.462900 1 Dy fxyy
97 0.461969 1 Dy fxzz 60 -0.286945 1 Dy dyz
55 0.277620 1 Dy dzz 53 -0.275496 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.209239D-01
MO Center= 1.7D+00, 2.0D-03, -2.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.820051 2 Cl pz 140 -1.436721 2 Cl py
132 -1.175625 2 Cl pz 131 0.928134 2 Cl py
138 -0.808739 2 Cl pz 137 0.638415 2 Cl py
52 -0.408384 1 Dy dxz 31 0.375007 1 Dy pz
94 0.344973 1 Dy fxxz 28 -0.329280 1 Dy pz
Vector 59 Occ=0.000000D+00 E= 3.210336D-01
MO Center= 1.7D+00, -1.2D-03, -5.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.820301 2 Cl py 141 1.436601 2 Cl pz
131 -1.176274 2 Cl py 132 -0.928214 2 Cl pz
137 -0.808946 2 Cl py 138 -0.638421 2 Cl pz
51 -0.410224 1 Dy dxy 30 0.374180 1 Dy py
93 0.341701 1 Dy fxxy 27 -0.325505 1 Dy py
Vector 60 Occ=0.000000D+00 E= 3.588651D-01
MO Center= 2.0D+00, -1.1D-03, 4.2D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.123123 2 Cl s 129 -4.769816 2 Cl s
121 -3.113331 2 Cl s 9 2.393799 1 Dy s
148 -2.269278 2 Cl dxx 151 -1.652792 2 Cl dyy
153 -1.652988 2 Cl dzz 26 1.399151 1 Dy px
10 1.329178 1 Dy s 139 1.181251 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.393879D-01
MO Center= -4.2D-01, -1.5D-03, -7.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.682617 1 Dy py 98 -2.949217 1 Dy fyyy
100 -2.944226 1 Dy fyzz 27 2.899639 1 Dy py
93 -2.650477 1 Dy fxxy 25 2.256843 1 Dy pz
83 -1.965314 1 Dy fxxy 88 -1.945220 1 Dy fyyy
90 -1.946138 1 Dy fyzz 99 -1.895986 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.400223D-01
MO Center= -4.1D-01, 1.7D-03, -2.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.689081 1 Dy pz 101 -2.958046 1 Dy fzzz
99 -2.929660 1 Dy fyyz 28 2.899363 1 Dy pz
94 -2.654373 1 Dy fxxz 24 -2.259459 1 Dy py
84 -1.967624 1 Dy fxxz 89 -1.950288 1 Dy fyyz
91 -1.947225 1 Dy fzzz 22 1.822512 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.450943D-01
MO Center= -3.9D-01, 1.8D-04, -6.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.401632 1 Dy fyyz 101 -0.851372 1 Dy fzzz
69 -0.489448 1 Dy fyyz 89 -0.245177 1 Dy fyyz
100 -0.198616 1 Dy fyzz 71 0.162467 1 Dy fzzz
24 0.153945 1 Dy py 27 0.118302 1 Dy py
93 -0.113795 1 Dy fxxy 98 -0.096755 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.455539D-01
MO Center= -3.9D-01, 9.9D-05, -3.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.475603 1 Dy fyzz 98 -0.779730 1 Dy fyyy
70 -0.489904 1 Dy fyzz 90 -0.199019 1 Dy fyzz
68 0.163870 1 Dy fyyy 88 0.096558 1 Dy fyyy
101 -0.079544 1 Dy fzzz 110 -0.070913 1 Dy gxyzz
25 0.067750 1 Dy pz 80 -0.062088 1 Dy fyzz
Vector 65 Occ=0.000000D+00 E= 4.780378D-01
MO Center= 4.6D-01, -3.6D-04, 2.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.063874 2 Cl s 9 -8.982763 1 Dy s
26 -5.201495 1 Dy px 121 -3.724954 2 Cl s
23 -2.973859 1 Dy px 139 -2.652867 2 Cl px
92 2.623097 1 Dy fxxx 97 2.389750 1 Dy fxzz
95 2.370960 1 Dy fxyy 53 2.265791 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.912071D-01
MO Center= -1.1D-01, 1.9D-05, 5.1D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.828343 1 Dy fxyz 95 1.296418 1 Dy fxyy
97 -1.236907 1 Dy fxzz 66 -0.564447 1 Dy fxyz
152 -0.459807 2 Cl dyz 54 -0.274184 1 Dy dyz
67 0.253735 1 Dy fxzz 65 -0.251847 1 Dy fxyy
86 -0.227849 1 Dy fxyz 151 -0.227957 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.942448D-01
MO Center= -1.2D-01, -2.7D-05, -6.1D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.540798 1 Dy fxyz 97 1.425844 1 Dy fxzz
95 -1.410912 1 Dy fxyy 66 -0.514084 1 Dy fxyz
152 -0.407823 2 Cl dyz 65 0.287234 1 Dy fxyy
67 -0.286746 1 Dy fxzz 54 -0.244033 1 Dy dyz
153 -0.232897 2 Cl dzz 151 0.222432 2 Cl dyy
Vector 68 Occ=0.000000D+00 E= 6.264908D-01
MO Center= 6.8D-01, 4.4D-06, 9.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.463780 1 Dy s 56 -6.234260 1 Dy dxx
59 -4.834833 1 Dy dyy 61 -4.834333 1 Dy dzz
53 -4.617454 1 Dy dyy 55 -4.621125 1 Dy dzz
26 -3.853122 1 Dy px 95 3.808085 1 Dy fxyy
97 3.810109 1 Dy fxzz 23 -3.404803 1 Dy px
Vector 69 Occ=0.000000D+00 E= 6.668512D-01
MO Center= 6.9D-02, -4.9D-04, 6.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.756234 1 Dy dxy 93 -2.527169 1 Dy fxxy
108 -1.880012 1 Dy gxyyy 110 -1.879644 1 Dy gxyzz
103 -1.431946 1 Dy gxxxy 149 -1.060603 2 Cl dxy
57 -1.048377 1 Dy dxy 45 -0.842802 1 Dy dxy
52 0.789798 1 Dy dxz 140 0.769429 2 Cl py
Vector 70 Occ=0.000000D+00 E= 6.670312D-01
MO Center= 6.9D-02, 4.5D-04, 1.6D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.754860 1 Dy dxz 94 -2.526545 1 Dy fxxz
109 -1.878711 1 Dy gxyyz 111 -1.879202 1 Dy gxzzz
104 -1.431203 1 Dy gxxxz 150 -1.060272 2 Cl dxz
58 -1.048054 1 Dy dxz 46 -0.842350 1 Dy dxz
51 -0.789385 1 Dy dxy 141 0.769291 2 Cl pz
Vector 71 Occ=0.000000D+00 E= 8.018080D-01
MO Center= -2.4D-01, 3.3D-05, -5.3D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.671340 1 Dy s 122 -7.248640 2 Cl s
50 -4.799188 1 Dy dxx 59 -3.580091 1 Dy dyy
61 -3.578681 1 Dy dzz 26 2.763369 1 Dy px
129 -2.642239 2 Cl s 139 2.397573 2 Cl px
102 2.361224 1 Dy gxxxx 121 2.353307 2 Cl s
Vector 72 Occ=0.000000D+00 E= 9.229333D-01
MO Center= -4.8D-01, 1.3D-04, -2.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 70.133666 1 Dy s 53 -20.872141 1 Dy dyy
55 -20.847995 1 Dy dzz 56 -20.040299 1 Dy dxx
59 -19.676813 1 Dy dyy 61 -19.678849 1 Dy dzz
50 -18.270575 1 Dy dxx 114 11.129862 1 Dy gyyzz
105 9.758179 1 Dy gxxyy 107 9.743425 1 Dy gxxzz
Vector 73 Occ=0.000000D+00 E= 1.045312D+00
MO Center= -3.8D-01, -7.9D-05, 5.3D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.434556 1 Dy dyz 106 -10.538392 1 Dy gxxyz
113 -10.520961 1 Dy gyyyz 115 -10.519314 1 Dy gyzzz
55 -7.982167 1 Dy dzz 53 7.901952 1 Dy dyy
48 -5.038386 1 Dy dyz 107 4.822273 1 Dy gxxzz
105 -4.778806 1 Dy gxxyy 112 -4.783035 1 Dy gyyyy
Vector 74 Occ=0.000000D+00 E= 1.050704D+00
MO Center= -3.8D-01, -2.1D-05, -5.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.940261 1 Dy dyz 106 -9.640476 1 Dy gxxyz
113 -9.626777 1 Dy gyyyz 115 -9.626306 1 Dy gyzzz
53 -8.758611 1 Dy dyy 55 8.738341 1 Dy dzz
105 5.296838 1 Dy gxxyy 107 -5.284920 1 Dy gxxzz
112 5.285265 1 Dy gyyyy 116 -5.281438 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.173315D+00
MO Center= -2.7D-01, 1.3D-04, 2.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.985535 1 Dy dxy 103 -14.772553 1 Dy gxxxy
108 -13.979112 1 Dy gxyyy 110 -13.978297 1 Dy gxyzz
45 -6.928145 1 Dy dxy 52 3.807919 1 Dy dxz
104 -2.345216 1 Dy gxxxz 109 -2.228516 1 Dy gxyyz
111 -2.216307 1 Dy gxzzz 57 -2.112105 1 Dy dxy
Vector 76 Occ=0.000000D+00 E= 1.173608D+00
MO Center= -2.7D-01, -3.1D-04, -4.5D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 23.987915 1 Dy dxz 104 -14.774535 1 Dy gxxxz
109 -13.980619 1 Dy gxyyz 111 -13.981014 1 Dy gxzzz
46 -6.928569 1 Dy dxz 51 -3.806161 1 Dy dxy
103 2.344333 1 Dy gxxxy 110 2.228586 1 Dy gxyzz
108 2.214829 1 Dy gxyyy 58 -2.111910 1 Dy dxz
Vector 77 Occ=0.000000D+00 E= 1.292698D+00
MO Center= -4.7D-02, -1.6D-06, 6.7D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.190449 1 Dy s 53 -13.540679 1 Dy dyy
55 -13.554436 1 Dy dzz 114 12.173661 1 Dy gyyzz
112 6.084004 1 Dy gyyyy 116 6.092278 1 Dy gzzzz
56 -5.775491 1 Dy dxx 122 -4.514728 2 Cl s
59 -4.480331 1 Dy dyy 61 -4.479409 1 Dy dzz
Vector 78 Occ=0.000000D+00 E= 1.481328D+00
MO Center= -3.8D-01, -5.2D-06, 4.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.686522 1 Dy gyyyz 115 -2.649129 1 Dy gyzzz
114 1.901710 1 Dy gyyzz 116 -0.329469 1 Dy gzzzz
112 -0.313315 1 Dy gyyyy 110 0.188542 1 Dy gxyzz
106 -0.134650 1 Dy gxxyz 25 -0.091514 1 Dy pz
9 0.067401 1 Dy s 107 0.062917 1 Dy gxxzz
Vector 79 Occ=0.000000D+00 E= 1.481334D+00
MO Center= -3.8D-01, -6.8D-06, 4.3D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.964080 1 Dy gyyzz 115 1.285453 1 Dy gyzzz
113 -1.259714 1 Dy gyyyz 112 -0.693621 1 Dy gyyyy
116 -0.679084 1 Dy gzzzz 109 -0.171590 1 Dy gxyyz
9 -0.165449 1 Dy s 50 0.095342 1 Dy dxx
24 0.093578 1 Dy py 7 0.090410 1 Dy s
Vector 80 Occ=0.000000D+00 E= 1.493506D+00
MO Center= -3.7D-01, -5.2D-04, -2.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.111877 1 Dy gxyyz 111 -2.020665 1 Dy gxzzz
110 0.755232 1 Dy gxyzz 105 -0.638690 1 Dy gxxyy
107 0.610892 1 Dy gxxzz 106 -0.395947 1 Dy gxxyz
108 -0.227094 1 Dy gxyyy 116 -0.145483 1 Dy gzzzz
115 0.126263 1 Dy gyzzz 112 0.089875 1 Dy gyyyy
Vector 81 Occ=0.000000D+00 E= 1.493683D+00
MO Center= -3.7D-01, 8.0D-04, -2.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.053272 1 Dy gxyzz 108 -2.035097 1 Dy gxyyy
106 -1.335771 1 Dy gxxyz 109 -0.877221 1 Dy gxyyz
115 0.333643 1 Dy gyzzz 111 0.291713 1 Dy gxzzz
9 -0.289808 1 Dy s 105 -0.231360 1 Dy gxxyy
114 -0.168381 1 Dy gyyzz 113 0.165417 1 Dy gyyyz
Vector 82 Occ=0.000000D+00 E= 1.495850D+00
MO Center= -3.2D-01, -3.9D-04, 3.2D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.712323 1 Dy gxxyz 107 -2.153409 1 Dy gxxzz
105 2.095166 1 Dy gxxyy 110 1.343059 1 Dy gxyzz
115 -0.912512 1 Dy gyzzz 109 0.877088 1 Dy gxyyz
113 -0.825127 1 Dy gyyyz 112 -0.417261 1 Dy gyyyy
108 -0.396531 1 Dy gxyyy 116 0.365046 1 Dy gzzzz
Vector 83 Occ=0.000000D+00 E= 1.497709D+00
MO Center= -3.2D-01, -1.5D-04, 9.4D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.352658 1 Dy gxxyz 105 -2.428116 1 Dy gxxyy
107 2.408841 1 Dy gxxzz 113 -0.812701 1 Dy gyyyz
115 -0.774704 1 Dy gyzzz 109 -0.697007 1 Dy gxyyz
110 0.538236 1 Dy gxyzz 116 -0.452519 1 Dy gzzzz
112 0.428673 1 Dy gyyyy 111 0.256652 1 Dy gxzzz
Vector 84 Occ=0.000000D+00 E= 1.510395D+00
MO Center= 1.1D+00, 2.6D-04, -1.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.610548 1 Dy s 122 -10.614132 2 Cl s
50 -7.814220 1 Dy dxx 53 -5.066600 1 Dy dyy
55 -5.065911 1 Dy dzz 59 -4.204500 1 Dy dyy
61 -4.204560 1 Dy dzz 148 3.566070 2 Cl dxx
151 3.573070 2 Cl dyy 153 3.573173 2 Cl dzz
Vector 85 Occ=0.000000D+00 E= 1.552144D+00
MO Center= -1.2D-01, 3.7D-04, 9.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.828447 1 Dy py 110 -2.866922 1 Dy gxyzz
108 -2.838303 1 Dy gxyyy 88 -2.106368 1 Dy fyyy
90 -2.105693 1 Dy fyzz 98 -2.093115 1 Dy fyyy
100 -2.093656 1 Dy fyzz 25 2.059628 1 Dy pz
93 -1.852450 1 Dy fxxy 83 -1.822156 1 Dy fxxy
Vector 86 Occ=0.000000D+00 E= 1.552318D+00
MO Center= -1.2D-01, -6.9D-04, 2.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.757524 1 Dy pz 109 -2.875039 1 Dy gxyyz
111 -2.846081 1 Dy gxzzz 89 -2.076497 1 Dy fyyz
91 -2.077337 1 Dy fzzz 99 -2.063757 1 Dy fyyz
101 -2.063077 1 Dy fzzz 24 -1.992565 1 Dy py
94 -1.821115 1 Dy fxxz 84 -1.792955 1 Dy fxxz
Vector 87 Occ=0.000000D+00 E= 1.579738D+00
MO Center= -5.8D-01, -2.7D-03, 1.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 23.048697 1 Dy s 23 -12.116175 1 Dy px
50 -11.571969 1 Dy dxx 53 -9.390858 1 Dy dyy
55 -9.383827 1 Dy dzz 105 7.687195 1 Dy gxxyy
107 7.681542 1 Dy gxxzz 56 -6.713405 1 Dy dxx
59 -6.389051 1 Dy dyy 61 -6.389431 1 Dy dzz
Vector 88 Occ=0.000000D+00 E= 1.599268D+00
MO Center= -3.1D-01, -7.1D-03, -3.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.951565 1 Dy py 25 6.229371 1 Dy pz
93 -4.706100 1 Dy fxxy 83 -4.656273 1 Dy fxxy
98 -4.587623 1 Dy fyyy 100 -4.588568 1 Dy fyzz
88 -4.512934 1 Dy fyyy 90 -4.511377 1 Dy fyzz
94 -2.677163 1 Dy fxxz 84 -2.648445 1 Dy fxxz
Vector 89 Occ=0.000000D+00 E= 1.600129D+00
MO Center= -3.1D-01, 1.0D-02, -1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 10.969765 1 Dy pz 24 -6.259823 1 Dy py
94 -4.711011 1 Dy fxxz 84 -4.663622 1 Dy fxxz
99 -4.595750 1 Dy fyyz 101 -4.594701 1 Dy fzzz
89 -4.520512 1 Dy fyyz 91 -4.522245 1 Dy fzzz
93 2.688020 1 Dy fxxy 83 2.661381 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.680077D+00
MO Center= 3.9D-01, -5.1D-04, 1.2D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 51.081442 1 Dy s 53 -20.365096 1 Dy dyy
55 -20.357058 1 Dy dzz 50 -20.098205 1 Dy dxx
114 14.167413 1 Dy gyyzz 59 -13.522040 1 Dy dyy
61 -13.522477 1 Dy dzz 56 -13.440803 1 Dy dxx
105 11.819039 1 Dy gxxyy 107 11.812502 1 Dy gxxzz
Vector 91 Occ=0.000000D+00 E= 1.942175D+00
MO Center= 4.3D-01, -3.0D-05, 1.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 32.701315 1 Dy s 50 -16.667434 1 Dy dxx
53 -12.462786 1 Dy dyy 55 -12.434700 1 Dy dzz
105 10.962218 1 Dy gxxyy 107 10.943732 1 Dy gxxzz
59 -8.615570 1 Dy dyy 61 -8.616947 1 Dy dzz
56 -7.837676 1 Dy dxx 114 7.759147 1 Dy gyyzz
Vector 92 Occ=0.000000D+00 E= 2.112633D+00
MO Center= 1.7D+00, -2.5D-04, -2.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.293690 1 Dy dxy 108 -1.992969 1 Dy gxyyy
110 -1.992511 1 Dy gxyzz 137 -1.964175 2 Cl py
134 1.785908 2 Cl py 140 1.251096 2 Cl py
83 0.946028 1 Dy fxxy 103 -0.758815 1 Dy gxxxy
52 -0.740018 1 Dy dxz 124 -0.693721 2 Cl py
Vector 93 Occ=0.000000D+00 E= 2.112678D+00
MO Center= 1.7D+00, 5.5D-04, -3.0D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.289283 1 Dy dxz 109 -1.989388 1 Dy gxyyz
111 -1.990380 1 Dy gxzzz 138 -1.964555 2 Cl pz
135 1.786210 2 Cl pz 141 1.251145 2 Cl pz
84 0.943520 1 Dy fxxz 104 -0.755540 1 Dy gxxxz
51 0.745944 1 Dy dxy 125 -0.693829 2 Cl pz
Vector 94 Occ=0.000000D+00 E= 2.134381D+00
MO Center= 8.7D-01, -7.9D-04, 5.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.472338 1 Dy fxyz 96 -1.137789 1 Dy fxyz
85 1.109836 1 Dy fxyy 87 -1.109469 1 Dy fxzz
146 1.050313 2 Cl dyz 54 1.003196 1 Dy dyz
66 -0.784605 1 Dy fxyz 113 -0.781566 1 Dy gyyyz
115 -0.781929 1 Dy gyzzz 152 -0.637813 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.139762D+00
MO Center= 1.0D+00, 9.9D-05, 4.0D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.076209 1 Dy fxyz 85 -1.155751 1 Dy fxyy
87 1.156444 1 Dy fxzz 146 0.987820 2 Cl dyz
96 -0.931505 1 Dy fxyz 54 0.900401 1 Dy dyz
113 -0.706591 1 Dy gyyyz 115 -0.706535 1 Dy gyzzz
66 -0.663650 1 Dy fxyz 152 -0.606396 2 Cl dyz
Vector 96 Occ=0.000000D+00 E= 2.179289D+00
MO Center= -3.8D-01, 2.1D-04, -4.0D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.118444 1 Dy fyyz 99 -1.654582 1 Dy fyyz
91 -1.037388 1 Dy fzzz 69 -0.964872 1 Dy fyyz
79 -0.555919 1 Dy fyyz 101 0.546484 1 Dy fzzz
71 0.319987 1 Dy fzzz 81 0.183997 1 Dy fzzz
51 -0.176961 1 Dy dxy 103 0.125696 1 Dy gxxxy
Vector 97 Occ=0.000000D+00 E= 2.181072D+00
MO Center= -3.8D-01, 1.2D-04, -2.0D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.112618 1 Dy fyzz 100 -1.648772 1 Dy fyzz
88 -1.042944 1 Dy fyyy 70 -0.963157 1 Dy fyzz
80 -0.556040 1 Dy fyzz 98 0.550948 1 Dy fyyy
50 -0.366853 1 Dy dxx 68 0.322343 1 Dy fyyy
114 -0.280937 1 Dy gyyzz 102 0.253615 1 Dy gxxxx
Vector 98 Occ=0.000000D+00 E= 2.205627D+00
MO Center= -3.7D-01, 1.5D-04, -2.2D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.945497 1 Dy dyz 106 -12.285391 1 Dy gxxyz
113 -12.251774 1 Dy gyyyz 115 -12.251056 1 Dy gyzzz
53 8.170791 1 Dy dyy 55 -8.152969 1 Dy dzz
107 5.739518 1 Dy gxxzz 112 -5.611286 1 Dy gyyyy
116 5.532931 1 Dy gzzzz 105 -5.435910 1 Dy gxxyy
Vector 99 Occ=0.000000D+00 E= 2.211649D+00
MO Center= -3.7D-01, -1.4D-05, -5.2D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.277843 1 Dy dyz 106 -11.151738 1 Dy gxxyz
113 -11.116778 1 Dy gyyyz 115 -11.116656 1 Dy gyzzz
53 -8.941149 1 Dy dyy 55 8.963649 1 Dy dzz
105 6.202421 1 Dy gxxyy 116 -6.135614 1 Dy gzzzz
107 -6.063864 1 Dy gxxzz 112 6.092236 1 Dy gyyyy
Vector 100 Occ=0.000000D+00 E= 2.220635D+00
MO Center= 3.5D-01, 8.1D-04, -6.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.577411 1 Dy dxy 108 -6.384312 1 Dy gxyyy
110 -6.384241 1 Dy gxyzz 103 -6.325272 1 Dy gxxxy
52 4.163581 1 Dy dxz 109 -2.775984 1 Dy gxyyz
111 -2.775108 1 Dy gxzzz 104 -2.749884 1 Dy gxxxz
83 2.110770 1 Dy fxxy 45 -1.706969 1 Dy dxy
Vector 101 Occ=0.000000D+00 E= 2.221150D+00
MO Center= 3.5D-01, -1.1D-03, 1.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 9.592849 1 Dy dxz 109 -6.396553 1 Dy gxyyz
111 -6.396743 1 Dy gxzzz 104 -6.332416 1 Dy gxxxz
51 -4.187926 1 Dy dxy 108 2.792595 1 Dy gxyyy
110 2.792707 1 Dy gxyzz 103 2.764436 1 Dy gxxxy
84 2.099483 1 Dy fxxz 46 -1.710023 1 Dy dxz
Vector 102 Occ=0.000000D+00 E= 2.235485D+00
MO Center= 1.5D-01, -1.9D-05, -2.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 13.821522 1 Dy dxx 9 -8.665643 1 Dy s
102 -8.299350 1 Dy gxxxx 105 -6.090000 1 Dy gxxyy
107 -6.034282 1 Dy gxxzz 114 5.500028 1 Dy gyyzz
122 3.974915 2 Cl s 55 -2.832704 1 Dy dzz
116 2.780382 1 Dy gzzzz 53 -2.745493 1 Dy dyy
Vector 103 Occ=0.000000D+00 E= 2.247077D+00
MO Center= 6.2D-01, 4.8D-05, -6.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.881111 1 Dy fxyz 96 -1.724368 1 Dy fxyz
85 1.286638 1 Dy fxyy 87 -1.286997 1 Dy fxzz
146 -0.948170 2 Cl dyz 106 -0.889959 1 Dy gxxyz
66 -0.870782 1 Dy fxyz 97 0.808708 1 Dy fxzz
95 -0.731619 1 Dy fxyy 152 0.701404 2 Cl dyz
Vector 104 Occ=0.000000D+00 E= 2.254352D+00
MO Center= 4.9D-01, -1.4D-04, -2.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.696251 1 Dy fxyz 96 -1.591543 1 Dy fxyz
85 -1.507813 1 Dy fxyy 87 1.508982 1 Dy fxzz
95 0.903199 1 Dy fxyy 97 -0.877568 1 Dy fxzz
66 -0.819287 1 Dy fxyz 146 -0.794751 2 Cl dyz
52 0.774157 1 Dy dxz 106 -0.671892 1 Dy gxxyz
Vector 105 Occ=0.000000D+00 E= 2.272874D+00
MO Center= -8.7D-02, -1.0D-04, 1.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.492478 1 Dy dxy 108 -16.617235 1 Dy gxyyy
110 -16.617018 1 Dy gxyzz 103 -16.501988 1 Dy gxxxy
45 -4.164056 1 Dy dxy 57 -1.348968 1 Dy dxy
39 0.956154 1 Dy dxy 52 0.841556 1 Dy dxz
33 -0.696989 1 Dy dxy 143 0.654528 2 Cl dxy
Vector 106 Occ=0.000000D+00 E= 2.273099D+00
MO Center= -8.5D-02, 7.6D-06, 4.2D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.465056 1 Dy dxz 109 -16.599071 1 Dy gxyyz
111 -16.598544 1 Dy gxzzz 104 -16.485115 1 Dy gxxxz
46 -4.157992 1 Dy dxz 58 -1.347643 1 Dy dxz
40 0.954502 1 Dy dxz 51 -0.818367 1 Dy dxy
34 -0.696455 1 Dy dxz 144 0.655868 2 Cl dxz
Vector 107 Occ=0.000000D+00 E= 2.340073D+00
MO Center= 8.3D-01, -1.1D-04, 1.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 15.027807 1 Dy dxx 9 -9.902194 1 Dy s
102 -8.553191 1 Dy gxxxx 114 5.550073 1 Dy gyyzz
105 -5.449452 1 Dy gxxyy 107 -5.432454 1 Dy gxxzz
122 -4.656267 2 Cl s 8 -3.129594 1 Dy s
59 2.934463 1 Dy dyy 61 2.935487 1 Dy dzz
Vector 108 Occ=0.000000D+00 E= 2.450965D+00
MO Center= 9.4D-01, -2.3D-04, 3.9D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.129314 1 Dy dxy 108 -5.897077 1 Dy gxyyy
110 -5.897390 1 Dy gxyzz 103 -4.081147 1 Dy gxxxy
52 2.825772 1 Dy dxz 93 2.132656 1 Dy fxxy
109 -2.048595 1 Dy gxyyz 111 -2.050215 1 Dy gxzzz
83 -1.916690 1 Dy fxxy 45 -1.794140 1 Dy dxy
Vector 109 Occ=0.000000D+00 E= 2.451296D+00
MO Center= 9.3D-01, 3.6D-04, -4.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.126646 1 Dy dxz 109 -5.895657 1 Dy gxyyz
111 -5.895305 1 Dy gxzzz 104 -4.080213 1 Dy gxxxz
51 -2.821978 1 Dy dxy 94 2.135405 1 Dy fxxz
108 2.047522 1 Dy gxyyy 110 2.046369 1 Dy gxyzz
84 -1.921339 1 Dy fxxz 46 -1.793290 1 Dy dxz
Vector 110 Occ=0.000000D+00 E= 2.601767D+00
MO Center= 7.1D-01, -7.6D-05, 4.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.464086 1 Dy s 50 -8.347244 1 Dy dxx
105 4.817757 1 Dy gxxyy 107 4.816868 1 Dy gxxzz
102 4.390858 1 Dy gxxxx 23 3.157196 1 Dy px
85 -3.111245 1 Dy fxyy 87 -3.113521 1 Dy fxzz
59 -2.297043 1 Dy dyy 61 -2.297087 1 Dy dzz
Vector 111 Occ=0.000000D+00 E= 3.280178D+00
MO Center= 5.9D-01, 7.0D-05, -1.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 15.603881 1 Dy gyyzz 50 14.638613 1 Dy dxx
53 -12.048461 1 Dy dyy 55 -12.046025 1 Dy dzz
9 11.524243 1 Dy s 8 -9.199376 1 Dy s
112 7.802560 1 Dy gyyyy 116 7.800793 1 Dy gzzzz
102 -7.065821 1 Dy gxxxx 92 4.126319 1 Dy fxxx
Vector 112 Occ=0.000000D+00 E= 3.644323D+00
MO Center= -7.0D-01, -1.6D-04, 1.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 31.280115 1 Dy s 50 -29.042482 1 Dy dxx
105 23.627914 1 Dy gxxyy 107 23.625825 1 Dy gxxzz
102 15.285804 1 Dy gxxxx 53 -14.840900 1 Dy dyy
55 -14.838047 1 Dy dzz 114 14.294789 1 Dy gyyzz
59 -8.170032 1 Dy dyy 61 -8.170124 1 Dy dzz
Vector 113 Occ=0.000000D+00 E= 3.922551D+00
MO Center= -3.8D-01, -2.2D-03, -1.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.525022 1 Dy py 21 13.365540 1 Dy py
83 -11.575308 1 Dy fxxy 88 -11.593437 1 Dy fyyy
90 -11.590634 1 Dy fyzz 25 9.131040 1 Dy pz
22 8.402126 1 Dy pz 84 -7.276540 1 Dy fxxz
89 -7.293923 1 Dy fyyz 91 -7.285651 1 Dy fzzz
Vector 114 Occ=0.000000D+00 E= 3.924148D+00
MO Center= -3.8D-01, 3.0D-03, -4.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.517652 1 Dy pz 22 13.368239 1 Dy pz
84 -11.575014 1 Dy fxxz 89 -11.587967 1 Dy fyyz
91 -11.591342 1 Dy fzzz 24 -9.131723 1 Dy py
21 -8.408750 1 Dy py 83 7.280957 1 Dy fxxy
88 7.289493 1 Dy fyyy 90 7.293458 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.992637D+00
MO Center= 1.4D-01, -8.2D-04, 4.6D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.564445 1 Dy px 20 14.323483 1 Dy px
85 -13.280189 1 Dy fxyy 87 -13.279407 1 Dy fxzz
9 13.003530 1 Dy s 82 -12.990243 1 Dy fxxx
50 -12.202841 1 Dy dxx 105 8.483126 1 Dy gxxyy
107 8.482642 1 Dy gxxzz 92 -6.569018 1 Dy fxxx
Vector 116 Occ=0.000000D+00 E= 4.343876D+00
MO Center= 1.8D+00, -1.5D-05, 1.0D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.219340 2 Cl s 121 6.802988 2 Cl s
23 -5.707021 1 Dy px 20 -4.643014 1 Dy px
82 4.319227 1 Dy fxxx 148 -4.166818 2 Cl dxx
85 4.140727 1 Dy fxyy 87 4.140478 1 Dy fxzz
151 -4.072694 2 Cl dyy 153 -4.072693 2 Cl dzz
Vector 117 Occ=0.000000D+00 E= 6.999718D+00
MO Center= -3.8D-01, -3.1D-05, -1.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.735752 1 Dy fyyz 89 -2.593305 1 Dy fyyz
69 -1.980843 1 Dy fyyz 81 -1.223475 1 Dy fzzz
91 0.873677 1 Dy fzzz 99 0.838715 1 Dy fyyz
71 0.651652 1 Dy fzzz 77 0.297390 1 Dy fxzz
75 -0.292170 1 Dy fxyy 101 -0.269943 1 Dy fzzz
Vector 118 Occ=0.000000D+00 E= 7.003293D+00
MO Center= -3.8D-01, 1.5D-04, -2.5D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.669839 1 Dy fyzz 90 -2.560011 1 Dy fyzz
70 -1.948294 1 Dy fyzz 78 -1.241278 1 Dy fyyy
88 0.872494 1 Dy fyyy 76 -0.847710 1 Dy fxyz
100 0.820201 1 Dy fyzz 68 0.659448 1 Dy fyyy
86 0.595263 1 Dy fxyz 66 0.449100 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.014186D+00
MO Center= -3.8D-01, -1.2D-04, 2.9D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.475568 1 Dy fxyz 86 -3.140763 1 Dy fxyz
66 -2.373175 1 Dy fxyz 75 2.040592 1 Dy fxyy
77 -1.959194 1 Dy fxzz 85 -1.426191 1 Dy fxyy
87 1.380686 1 Dy fxzz 65 -1.080356 1 Dy fxyy
67 1.040547 1 Dy fxzz 96 1.020549 1 Dy fxyz
Vector 120 Occ=0.000000D+00 E= 7.038928D+00
MO Center= -3.8D-01, -2.2D-05, 6.9D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.056463 1 Dy fxyz 86 -2.841853 1 Dy fxyz
77 2.265694 1 Dy fxzz 75 -2.253447 1 Dy fxyy
66 -2.155162 1 Dy fxyz 85 1.581205 1 Dy fxyy
87 -1.584784 1 Dy fxzz 65 1.197663 1 Dy fxyy
67 -1.203325 1 Dy fxzz 96 0.922831 1 Dy fxyz
Vector 121 Occ=0.000000D+00 E= 7.074771D+00
MO Center= -4.1D-01, 7.1D-04, -4.6D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.546508 1 Dy fxxy 83 -2.663486 1 Dy fxxy
63 -1.870662 1 Dy fxxy 74 1.512628 1 Dy fxxz
84 -1.144262 1 Dy fxxz 93 1.002625 1 Dy fxxy
51 0.996258 1 Dy dxy 80 -0.923849 1 Dy fyzz
78 -0.905133 1 Dy fyyy 64 -0.798734 1 Dy fxxz
Vector 122 Occ=0.000000D+00 E= 7.077217D+00
MO Center= -4.1D-01, -1.0D-03, 1.4D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.543967 1 Dy fxxz 84 -2.648824 1 Dy fxxz
64 -1.868496 1 Dy fxxz 73 -1.525369 1 Dy fxxy
83 1.131502 1 Dy fxxy 52 1.012061 1 Dy dxz
94 1.003310 1 Dy fxxz 79 -0.942434 1 Dy fyyz
81 -0.894385 1 Dy fzzz 63 0.803313 1 Dy fxxy
Vector 123 Occ=0.000000D+00 E= 7.114650D+00
MO Center= -3.8D-01, -5.8D-05, 2.0D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.638216 1 Dy dyz 42 -3.115830 1 Dy dyz
106 -2.882996 1 Dy gxxyz 113 -2.884200 1 Dy gyyyz
115 -2.884195 1 Dy gyzzz 55 -1.649333 1 Dy dzz
53 1.639367 1 Dy dyy 48 1.596109 1 Dy dyz
36 1.535932 1 Dy dyz 41 -1.460553 1 Dy dyy
Vector 124 Occ=0.000000D+00 E= 7.135681D+00
MO Center= -3.8D-01, -1.4D-03, -3.0D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.269042 1 Dy dyz 42 -2.810783 1 Dy dyz
106 -2.591332 1 Dy gxxyz 113 -2.592456 1 Dy gyyyz
115 -2.592441 1 Dy gyzzz 55 1.886211 1 Dy dzz
53 -1.775008 1 Dy dyy 43 -1.614692 1 Dy dzz
41 1.533296 1 Dy dyy 116 -1.496825 1 Dy gzzzz
Vector 125 Occ=0.000000D+00 E= 7.143352D+00
MO Center= -3.7D-01, -5.2D-02, -3.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.469487 1 Dy dxy 39 3.155872 1 Dy dxy
103 2.804298 1 Dy gxxxy 108 2.771467 1 Dy gxyyy
110 2.771033 1 Dy gxyzz 52 -2.552578 1 Dy dxz
40 2.335064 1 Dy dxz 104 2.068082 1 Dy gxxxz
109 2.039723 1 Dy gxyyz 111 2.039527 1 Dy gxzzz
Vector 126 Occ=0.000000D+00 E= 7.144814D+00
MO Center= -4.1D-01, 7.9D-02, -5.8D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -2.977893 1 Dy dxy 39 2.715254 1 Dy dxy
103 2.409116 1 Dy gxxxy 108 2.378883 1 Dy gxyyy
110 2.379533 1 Dy gxyzz 52 2.040445 1 Dy dxz
40 -1.877607 1 Dy dxz 104 -1.657034 1 Dy gxxxz
109 -1.630798 1 Dy gxyyz 111 -1.630973 1 Dy gxzzz
Vector 127 Occ=0.000000D+00 E= 7.147393D+00
MO Center= -4.4D-01, -2.5D-02, 9.6D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.270120 1 Dy dxz 40 -2.957895 1 Dy dxz
104 -2.636220 1 Dy gxxxz 109 -2.611451 1 Dy gxyyz
111 -2.611461 1 Dy gxzzz 46 1.549483 1 Dy dxz
77 -1.494280 1 Dy fxzz 75 -1.476048 1 Dy fxyy
34 1.456458 1 Dy dxz 87 1.263982 1 Dy fxzz
Vector 128 Occ=0.000000D+00 E= 7.288805D+00
MO Center= -3.8D-01, -3.0D-05, 2.3D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 14.257360 1 Dy s 9 -12.181722 1 Dy s
105 -10.066329 1 Dy gxxyy 107 -10.048916 1 Dy gxxzz
114 -9.595647 1 Dy gyyzz 50 7.620413 1 Dy dxx
53 7.113530 1 Dy dyy 55 7.091657 1 Dy dzz
6 -5.955755 1 Dy s 102 -5.531805 1 Dy gxxxx
Vector 129 Occ=0.000000D+00 E= 7.408048D+00
MO Center= -2.2D-01, -1.7D-04, -6.3D-04, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 7.305195 1 Dy dxx 105 -6.073283 1 Dy gxxyy
107 -6.081209 1 Dy gxxzz 9 -5.486825 1 Dy s
114 -3.719641 1 Dy gyyzz 44 -3.541203 1 Dy dxx
102 -3.363743 1 Dy gxxxx 38 3.188321 1 Dy dxx
53 3.081631 1 Dy dyy 55 3.091542 1 Dy dzz
Vector 130 Occ=0.000000D+00 E= 8.294992D+00
MO Center= -6.0D-01, -1.8D-04, 2.4D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.101443 1 Dy s 9 -16.720282 1 Dy s
105 -15.349212 1 Dy gxxyy 107 -15.347337 1 Dy gxxzz
6 -14.343112 1 Dy s 114 -13.929420 1 Dy gyyzz
50 12.342359 1 Dy dxx 53 10.024773 1 Dy dyy
55 10.022451 1 Dy dzz 20 9.090894 1 Dy px
Vector 131 Occ=0.000000D+00 E= 8.466098D+00
MO Center= -3.8D-01, -3.1D-03, -2.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.573981 1 Dy py 22 20.104679 1 Dy pz
83 -17.168514 1 Dy fxxy 88 -17.189589 1 Dy fyyy
90 -17.185028 1 Dy fyzz 18 -11.892707 1 Dy py
24 11.805264 1 Dy py 84 -10.931739 1 Dy fxxz
89 -10.954451 1 Dy fyyz 91 -10.941566 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.468750D+00
MO Center= -3.8D-01, 4.4D-03, -6.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.557948 1 Dy pz 21 -20.110740 1 Dy py
84 -17.160816 1 Dy fxxz 89 -17.173395 1 Dy fyyz
91 -17.178792 1 Dy fzzz 19 -11.883325 1 Dy pz
25 11.796129 1 Dy pz 83 10.936217 1 Dy fxxy
88 10.944863 1 Dy fyyy 90 10.951412 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.564825D+00
MO Center= -1.5D-01, -1.2D-03, 6.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.814609 1 Dy px 82 -20.462746 1 Dy fxxx
85 -20.526781 1 Dy fxyy 87 -20.525573 1 Dy fxzz
23 14.954364 1 Dy px 17 -14.057874 1 Dy px
9 7.415473 1 Dy s 50 -5.989019 1 Dy dxx
105 5.840697 1 Dy gxxyy 107 5.840310 1 Dy gxxzz
Vector 134 Occ=0.000000D+00 E= 1.412814D+01
MO Center= 1.9D+00, -9.6D-08, 3.0D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.958462 2 Cl s 122 4.602249 2 Cl s
119 -3.141682 2 Cl s 142 -2.595686 2 Cl dxx
145 -2.591655 2 Cl dyy 147 -2.591655 2 Cl dzz
151 -1.920907 2 Cl dyy 153 -1.920907 2 Cl dzz
148 -1.896050 2 Cl dxx 120 1.365132 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.739843D+01
MO Center= -3.8D-01, 1.1D-03, 6.9D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.754350 1 Dy py 22 20.852597 1 Dy pz
83 -15.060919 1 Dy fxxy 88 -15.064044 1 Dy fyyy
90 -15.064238 1 Dy fyzz 73 -11.700943 1 Dy fxxy
78 -11.699830 1 Dy fyyy 80 -11.699596 1 Dy fyzz
84 -9.890276 1 Dy fxxz 89 -9.891896 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.740320D+01
MO Center= -3.8D-01, -1.7D-03, 2.5D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.637988 1 Dy pz 21 -20.871956 1 Dy py
84 -15.005386 1 Dy fxxz 89 -15.008937 1 Dy fyyz
91 -15.008688 1 Dy fzzz 74 -11.659679 1 Dy fxxz
79 -11.658032 1 Dy fyyz 81 -11.658336 1 Dy fzzz
83 9.899233 1 Dy fxxy 88 9.901504 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.746884D+01
MO Center= -4.2D-01, 6.6D-04, -3.4D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.472092 1 Dy px 82 -18.471886 1 Dy fxxx
85 -18.466471 1 Dy fxyy 87 -18.466562 1 Dy fxzz
72 -14.035469 1 Dy fxxx 75 -14.038696 1 Dy fxyy
77 -14.038578 1 Dy fxzz 23 10.039627 1 Dy px
14 4.500550 1 Dy px 17 3.832405 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.850479D+01
MO Center= -3.5D-01, -5.2D-05, 2.4D-04, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.213291 1 Dy s 8 -22.474569 1 Dy s
5 -21.336748 1 Dy s 9 15.350754 1 Dy s
105 13.728476 1 Dy gxxyy 107 13.728543 1 Dy gxxzz
114 12.627007 1 Dy gyyzz 50 -10.526818 1 Dy dxx
38 -10.390167 1 Dy dxx 41 -10.274888 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.569545D+01
MO Center= 1.9D+00, -1.9D-06, 2.1D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.482366 2 Cl py 124 2.459759 2 Cl py
128 -2.392259 2 Cl pz 125 -2.370472 2 Cl pz
134 -1.754550 2 Cl py 135 1.690862 2 Cl pz
137 0.926415 2 Cl py 138 -0.892786 2 Cl pz
140 -0.447538 2 Cl py 141 0.431292 2 Cl pz
Vector 140 Occ=0.000000D+00 E= 2.569549D+01
MO Center= 1.9D+00, 9.3D-07, 1.1D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.482366 2 Cl pz 125 2.459759 2 Cl pz
127 2.392259 2 Cl py 124 2.370473 2 Cl py
135 -1.754551 2 Cl pz 134 -1.690864 2 Cl py
138 0.926416 2 Cl pz 137 0.892789 2 Cl py
141 -0.447538 2 Cl pz 140 -0.431294 2 Cl py
Vector 141 Occ=0.000000D+00 E= 2.709605D+01
MO Center= 1.9D+00, 4.5D-07, -1.0D-06, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.939368 1 Dy dxx 123 3.584789 2 Cl px
126 3.571651 2 Cl px 9 3.282178 1 Dy s
133 -2.822826 2 Cl px 20 -2.359195 1 Dy px
136 2.148609 2 Cl px 102 -2.117472 1 Dy gxxxx
53 -2.101038 1 Dy dyy 55 -2.101041 1 Dy dzz
Vector 142 Occ=0.000000D+00 E= 4.821533D+01
MO Center= -3.8D-01, 6.6D-05, 4.3D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 20.806747 1 Dy py 18 15.880813 1 Dy py
73 -13.914265 1 Dy fxxy 78 -13.913465 1 Dy fyyy
80 -13.913386 1 Dy fyzz 22 13.347247 1 Dy pz
19 10.187324 1 Dy pz 83 -9.676797 1 Dy fxxy
88 -9.678916 1 Dy fyyy 90 -9.678962 1 Dy fyzz
Vector 143 Occ=0.000000D+00 E= 4.822063D+01
MO Center= -3.8D-01, -1.1D-04, 1.7D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.764954 1 Dy pz 19 15.850017 1 Dy pz
74 -13.886868 1 Dy fxxz 79 -13.885938 1 Dy fyyz
81 -13.886029 1 Dy fzzz 21 -13.354373 1 Dy py
18 -10.193478 1 Dy py 84 -9.657313 1 Dy fxxz
89 -9.659507 1 Dy fyyz 91 -9.659453 1 Dy fzzz
Vector 144 Occ=0.000000D+00 E= 4.831156D+01
MO Center= -3.8D-01, 4.0D-05, -2.1D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.244910 1 Dy px 17 18.714345 1 Dy px
72 -16.646600 1 Dy fxxx 75 -16.646235 1 Dy fxyy
77 -16.646218 1 Dy fxzz 82 -11.896608 1 Dy fxxx
85 -11.900995 1 Dy fxyy 87 -11.901006 1 Dy fxzz
62 -9.627004 1 Dy fxxx 65 -9.627013 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.193013D+01
MO Center= -4.0D-01, 5.2D-07, -8.6D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.403367 1 Dy s 32 -33.362402 1 Dy dxx
35 -33.380875 1 Dy dyy 37 -33.380867 1 Dy dzz
4 -22.349379 1 Dy s 8 -20.536530 1 Dy s
38 -15.960415 1 Dy dxx 41 -15.861188 1 Dy dyy
43 -15.861201 1 Dy dzz 9 14.922958 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.223689D+02
MO Center= -3.8D-01, -6.4D-05, -2.3D-04, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.886379 1 Dy px 16 -13.431955 1 Dy pz
62 13.159053 1 Dy fxxx 65 13.159061 1 Dy fxyy
67 13.159053 1 Dy fxzz 64 -11.128060 1 Dy fxxz
69 -11.128032 1 Dy fyyz 71 -11.128044 1 Dy fzzz
17 -7.740818 1 Dy px 19 6.541416 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.223718D+02
MO Center= -3.8D-01, 1.5D-04, 2.2D-05, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.705281 1 Dy py 63 16.325337 1 Dy fxxy
68 16.325272 1 Dy fyyy 70 16.325272 1 Dy fyzz
18 -9.596325 1 Dy py 14 7.124540 1 Dy px
62 5.901399 1 Dy fxxx 65 5.901405 1 Dy fxyy
67 5.901396 1 Dy fxzz 73 5.733891 1 Dy fxxy
Vector 148 Occ=0.000000D+00 E= 1.223777D+02
MO Center= -3.8D-01, -8.6D-05, 2.1D-04, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.082626 1 Dy pz 64 13.323978 1 Dy fxxz
69 13.323915 1 Dy fyyz 71 13.323908 1 Dy fzzz
14 11.999516 1 Dy px 62 9.939377 1 Dy fxxx
65 9.939377 1 Dy fxyy 67 9.939400 1 Dy fxzz
19 -7.831736 1 Dy pz 15 -6.675932 1 Dy py
Vector 149 Occ=0.000000D+00 E= 1.238115D+02
MO Center= -3.9D-01, 1.3D-06, -3.3D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.534707 1 Dy s 4 -48.857579 1 Dy s
32 -48.142253 1 Dy dxx 35 -48.156649 1 Dy dyy
37 -48.156653 1 Dy dzz 3 35.024252 1 Dy s
5 20.020796 1 Dy s 8 -17.985575 1 Dy s
2 -17.508951 1 Dy s 38 -16.528673 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209088D+02
MO Center= 1.9D+00, 3.9D-09, -1.3D-08, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978793 2 Cl s 119 -1.765046 2 Cl s
117 -1.555231 2 Cl s 121 1.111375 2 Cl s
122 1.035562 2 Cl s 120 0.786021 2 Cl s
142 -0.615053 2 Cl dxx 145 -0.614339 2 Cl dyy
147 -0.614339 2 Cl dzz 151 -0.428069 2 Cl dyy
Vector 151 Occ=0.000000D+00 E= 2.767173D+02
MO Center= -3.8D-01, 7.0D-08, -3.0D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.311794 1 Dy s 4 -27.570971 1 Dy s
3 27.426718 1 Dy s 32 -20.948694 1 Dy dxx
35 -20.952936 1 Dy dyy 37 -20.952935 1 Dy dzz
2 -14.212188 1 Dy s 5 13.867782 1 Dy s
38 -5.943450 1 Dy dxx 41 -5.920094 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.091491D+02
MO Center= -3.8D-01, 2.9D-09, -2.1D-08, r^2= 9.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.363364 1 Dy s 3 20.166848 1 Dy s
4 -15.601286 1 Dy s 2 -13.078247 1 Dy s
32 -9.768346 1 Dy dxx 35 -9.769437 1 Dy dyy
37 -9.769437 1 Dy dzz 5 8.518552 1 Dy s
7 -2.473093 1 Dy s 38 -2.235191 1 Dy dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017365D+02
MO Center= 1.9D+00, -2.2D-09, 5.1D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653934 2 Cl s 117 0.411633 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.502965D+01
MO Center= -3.8D-01, -3.5D-06, 4.5D-06, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.066328 1 Dy s 5 -0.975709 1 Dy s
3 -0.568665 1 Dy s 6 -0.406693 1 Dy s
2 0.116176 1 Dy s 1 -0.040605 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.076344D+01
MO Center= -3.8D-01, 1.8D-05, -1.6D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.563082 1 Dy py 16 0.427653 1 Dy pz
12 0.246177 1 Dy py 13 0.186976 1 Dy pz
14 -0.098924 1 Dy px 11 -0.043265 1 Dy px
21 -0.040782 1 Dy py 22 -0.030988 1 Dy pz
Vector 4 Occ=1.000000D+00 E=-1.076053D+01
MO Center= -3.8D-01, -2.7D-05, 5.8D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.521593 1 Dy pz 15 -0.434919 1 Dy py
13 0.227972 1 Dy pz 14 -0.220587 1 Dy px
12 -0.190087 1 Dy py 11 -0.096466 1 Dy px
22 -0.037683 1 Dy pz 21 0.031413 1 Dy py
Vector 5 Occ=1.000000D+00 E=-1.074933D+01
MO Center= -3.8D-01, 9.5D-06, -4.6D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.672159 1 Dy px 11 0.293613 1 Dy px
16 0.234387 1 Dy pz 13 0.102334 1 Dy pz
15 -0.059932 1 Dy py 20 -0.049357 1 Dy px
12 -0.026156 1 Dy py
Vector 6 Occ=1.000000D+00 E=-9.651977D+00
MO Center= 1.9D+00, -1.0D-06, 2.1D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612461 2 Cl s 119 0.500709 2 Cl s
118 -0.327273 2 Cl s 117 -0.121770 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.410582D+00
MO Center= 1.9D+00, 1.3D-06, 2.7D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.233674 2 Cl px 126 0.333566 2 Cl px
133 0.052444 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.409329D+00
MO Center= 1.9D+00, 2.1D-06, -1.8D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.938664 2 Cl py 125 -0.800702 2 Cl pz
127 0.253758 2 Cl py 128 -0.216461 2 Cl pz
134 0.039947 2 Cl py 135 -0.034075 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.409320D+00
MO Center= 1.9D+00, -2.5D-06, -2.8D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.938635 2 Cl pz 124 0.800697 2 Cl py
128 0.253750 2 Cl pz 127 0.216460 2 Cl py
135 0.039944 2 Cl pz 134 0.034074 2 Cl py
Vector 10 Occ=1.000000D+00 E=-5.663497D+00
MO Center= -3.8D-01, -2.6D-06, 7.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.737913 1 Dy dyz 33 -0.559942 1 Dy dxy
34 -0.446451 1 Dy dxz 37 0.407528 1 Dy dzz
35 -0.394966 1 Dy dyy 42 0.276085 1 Dy dyz
39 -0.209338 1 Dy dxy 40 -0.166883 1 Dy dxz
43 0.152416 1 Dy dzz 41 -0.147806 1 Dy dyy
Vector 11 Occ=1.000000D+00 E=-5.646157D+00
MO Center= -3.8D-01, -4.9D-05, 6.8D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.032136 1 Dy dxz 33 -0.736890 1 Dy dxy
40 0.387057 1 Dy dxz 39 -0.276380 1 Dy dxy
36 -0.171043 1 Dy dyz 35 -0.144068 1 Dy dyy
46 0.087130 1 Dy dxz 37 0.076329 1 Dy dzz
32 0.067391 1 Dy dxx 42 -0.064129 1 Dy dyz
Vector 12 Occ=1.000000D+00 E=-5.644686D+00
MO Center= -3.8D-01, 4.4D-05, -2.0D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.906065 1 Dy dxy 34 0.596692 1 Dy dxz
36 0.470277 1 Dy dyz 39 0.340077 1 Dy dxy
35 -0.303032 1 Dy dyy 37 0.231419 1 Dy dzz
40 0.223919 1 Dy dxz 42 0.176655 1 Dy dyz
41 -0.113739 1 Dy dyy 43 0.087003 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.627359D+00
MO Center= -3.8D-01, 6.5D-06, -6.0D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.922105 1 Dy dyz 37 -0.501607 1 Dy dzz
42 0.348593 1 Dy dyz 35 0.336427 1 Dy dyy
34 0.192415 1 Dy dxz 43 -0.189423 1 Dy dzz
32 0.165606 1 Dy dxx 33 -0.150175 1 Dy dxy
41 0.127342 1 Dy dyy 48 0.077442 1 Dy dyz
Vector 14 Occ=1.000000D+00 E=-5.621449D+00
MO Center= -3.8D-01, 6.3D-06, -8.2D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.727406 1 Dy dxx 35 -0.428569 1 Dy dyy
37 -0.297323 1 Dy dzz 38 0.275528 1 Dy dxx
36 -0.227409 1 Dy dyz 34 -0.205213 1 Dy dxz
41 -0.161845 1 Dy dyy 43 -0.111977 1 Dy dzz
42 -0.086328 1 Dy dyz 40 -0.077866 1 Dy dxz
Vector 15 Occ=1.000000D+00 E=-2.221049D+00
MO Center= -3.8D-01, 2.2D-05, -6.8D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731583 1 Dy s 4 -0.437770 1 Dy s
8 -0.410652 1 Dy s 9 -0.337421 1 Dy s
44 -0.192042 1 Dy dxx 47 -0.191324 1 Dy dyy
49 -0.191146 1 Dy dzz 1 0.176461 1 Dy s
50 0.164295 1 Dy dxx 7 -0.146354 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318318D+00
MO Center= -3.0D-01, -5.3D-05, 1.1D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.667392 1 Dy px 23 0.459794 1 Dy px
14 0.447188 1 Dy px 17 0.215084 1 Dy px
22 -0.168860 1 Dy pz 11 0.154216 1 Dy px
16 -0.115361 1 Dy pz 121 0.109299 2 Cl s
25 -0.107711 1 Dy pz 82 -0.069890 1 Dy fxxx
Vector 17 Occ=1.000000D+00 E=-1.312401D+00
MO Center= -3.8D-01, 1.2D-03, -9.6D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.657656 1 Dy py 15 0.449837 1 Dy py
24 0.421122 1 Dy py 22 0.233787 1 Dy pz
18 0.224469 1 Dy py 16 0.159781 1 Dy pz
12 0.155010 1 Dy py 25 0.149443 1 Dy pz
19 0.079744 1 Dy pz 13 0.055069 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.311486D+00
MO Center= -3.8D-01, -1.1D-03, 1.0D-03, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.635693 1 Dy pz 16 0.435279 1 Dy pz
25 0.408209 1 Dy pz 21 -0.235036 1 Dy py
19 0.216996 1 Dy pz 20 0.161947 1 Dy px
15 -0.161060 1 Dy py 24 -0.151176 1 Dy py
13 0.149950 1 Dy pz 23 0.112409 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.864465D-01
MO Center= 1.7D+00, 6.7D-05, -3.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717465 2 Cl s 120 -0.400796 2 Cl s
122 0.298478 2 Cl s 119 -0.221945 2 Cl s
20 -0.172611 1 Dy px 50 0.147111 1 Dy dxx
14 -0.115269 1 Dy px 118 0.108496 2 Cl s
23 -0.106847 1 Dy px 6 -0.071898 1 Dy s
Vector 20 Occ=1.000000D+00 E=-6.218722D-01
MO Center= -2.3D-01, 6.9D-04, -3.2D-03, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.312368 1 Dy s 70 0.654481 1 Dy fyzz
1 -0.563529 1 Dy s 50 -0.527510 1 Dy dxx
3 0.471445 1 Dy s 53 -0.444381 1 Dy dyy
55 -0.445876 1 Dy dzz 105 0.436793 1 Dy gxxyy
107 0.437227 1 Dy gxxzz 65 -0.428186 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.920220D-01
MO Center= -3.8D-01, 3.6D-04, 6.7D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.755534 1 Dy fxyz 65 -0.983035 1 Dy fxyy
67 0.983725 1 Dy fxzz 76 0.817847 1 Dy fxyz
86 0.563579 1 Dy fxyz 75 -0.457655 1 Dy fxyy
77 0.458444 1 Dy fxzz 85 -0.315452 1 Dy fxyy
87 0.315898 1 Dy fxzz 96 0.231807 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.512398D-01
MO Center= 1.4D+00, -1.7D-03, 6.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.480091 2 Cl px 9 -0.344155 1 Dy s
65 0.331259 1 Dy fxyy 50 -0.322241 1 Dy dxx
70 -0.318639 1 Dy fyzz 67 0.311550 1 Dy fxzz
123 -0.310429 2 Cl px 139 0.245193 2 Cl px
53 0.236273 1 Dy dyy 55 0.236441 1 Dy dzz
Vector 23 Occ=1.000000D+00 E=-5.312621D-01
MO Center= 1.7D+00, -2.7D-03, 2.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.527613 2 Cl py 51 0.467014 1 Dy dxy
124 -0.322803 2 Cl py 140 0.317140 2 Cl py
134 0.239909 2 Cl py 108 -0.175595 1 Dy gxyyy
110 -0.176457 1 Dy gxyzz 138 -0.135609 2 Cl pz
103 -0.131212 1 Dy gxxxy 63 0.125511 1 Dy fxxy
Vector 24 Occ=1.000000D+00 E=-5.311270D-01
MO Center= 1.7D+00, 8.7D-04, 3.2D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.527033 2 Cl pz 52 0.466696 1 Dy dxz
125 -0.322432 2 Cl pz 141 0.316809 2 Cl pz
135 0.239643 2 Cl pz 109 -0.176512 1 Dy gxyyz
111 -0.175366 1 Dy gxzzz 137 0.136281 2 Cl py
104 -0.131027 1 Dy gxxxz 51 0.120064 1 Dy dxy
Vector 25 Occ=0.000000D+00 E=-3.606317D-01
MO Center= -3.8D-01, 5.4D-03, -2.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.996094 1 Dy fyzz 6 -0.715334 1 Dy s
80 0.485155 1 Dy fyzz 64 0.441089 1 Dy fxxz
55 0.421146 1 Dy dzz 53 0.417194 1 Dy dyy
9 0.355008 1 Dy s 90 0.351271 1 Dy fyzz
114 -0.343964 1 Dy gyyzz 1 0.312495 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.443088D-01
MO Center= -3.9D-01, -4.6D-05, 9.2D-03, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.886846 1 Dy fxyy 70 0.729865 1 Dy fyzz
67 0.695698 1 Dy fxzz 62 -0.526386 1 Dy fxxx
75 0.430803 1 Dy fxyy 80 0.354162 1 Dy fyzz
64 0.349102 1 Dy fxxz 77 0.337423 1 Dy fxzz
85 0.309479 1 Dy fxyy 90 0.258815 1 Dy fyzz
Vector 27 Occ=0.000000D+00 E=-3.429675D-01
MO Center= -3.8D-01, -6.3D-04, 1.7D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.308679 1 Dy fyyz 63 -0.881168 1 Dy fxxy
79 0.637022 1 Dy fyyz 89 0.464466 1 Dy fyyz
73 -0.428534 1 Dy fxxy 71 -0.406086 1 Dy fzzz
83 -0.314434 1 Dy fxxy 99 0.255391 1 Dy fyyz
68 0.244646 1 Dy fyyy 66 0.241582 1 Dy fxyz
Vector 28 Occ=0.000000D+00 E=-3.239674D-01
MO Center= -3.9D-01, -4.2D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.364296 1 Dy fxyz 64 0.795175 1 Dy fxxz
67 -0.746998 1 Dy fxzz 76 0.668729 1 Dy fxyz
65 0.595646 1 Dy fxyy 69 -0.542611 1 Dy fyyz
86 0.489267 1 Dy fxyz 74 0.387724 1 Dy fxxz
63 -0.374034 1 Dy fxxy 77 -0.365307 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.094284D-01
MO Center= -4.1D-01, 9.4D-03, -5.3D-04, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.028149 1 Dy fxxz 63 0.837564 1 Dy fxxy
70 -0.605858 1 Dy fyzz 66 -0.541859 1 Dy fxyz
74 0.503976 1 Dy fxxz 71 -0.470493 1 Dy fzzz
73 0.410580 1 Dy fxxy 69 0.382252 1 Dy fyyz
84 0.374052 1 Dy fxxz 83 0.304341 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.025974D-01
MO Center= -4.1D-01, -4.0D-03, -2.1D-02, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.142277 1 Dy fxyz 63 0.936183 1 Dy fxxy
69 0.636818 1 Dy fyyz 64 -0.620260 1 Dy fxxz
76 0.563125 1 Dy fxyz 67 -0.558321 1 Dy fxzz
73 0.459849 1 Dy fxxy 86 0.414964 1 Dy fxyz
65 0.399335 1 Dy fxyy 83 0.342202 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.628299D-01
MO Center= -3.8D-01, -2.4D-03, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.164068 1 Dy dyz 53 -0.643063 1 Dy dyy
55 0.644401 1 Dy dzz 60 0.471600 1 Dy dyz
113 -0.315921 1 Dy gyyyz 115 -0.315074 1 Dy gyzzz
106 -0.298504 1 Dy gxxyz 59 -0.260249 1 Dy dyy
61 0.261265 1 Dy dzz 36 -0.244257 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.604897D-01
MO Center= -3.7D-01, -1.5D-03, 1.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.278382 1 Dy dyz 53 0.582293 1 Dy dyy
55 -0.575394 1 Dy dzz 60 0.528660 1 Dy dyz
113 -0.344946 1 Dy gyyyz 115 -0.341309 1 Dy gyzzz
106 -0.337647 1 Dy gxxyz 36 -0.267762 1 Dy dyz
59 0.241392 1 Dy dyy 61 -0.237298 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.512530D-01
MO Center= -5.0D-01, 1.7D-03, -2.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.522821 1 Dy dxz 51 -0.758129 1 Dy dxy
58 0.644101 1 Dy dxz 104 -0.430213 1 Dy gxxxz
111 -0.429321 1 Dy gxzzz 109 -0.425164 1 Dy gxyyz
57 -0.320679 1 Dy dxy 34 -0.305065 1 Dy dxz
110 0.221194 1 Dy gxyzz 103 0.214474 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.509737D-01
MO Center= -4.9D-01, 4.2D-03, -2.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.520247 1 Dy dxy 52 0.755749 1 Dy dxz
57 0.642230 1 Dy dxy 103 -0.429022 1 Dy gxxxy
108 -0.427938 1 Dy gxyyy 110 -0.424192 1 Dy gxyzz
58 0.319236 1 Dy dxz 33 -0.305233 1 Dy dxy
109 -0.221382 1 Dy gxyyz 104 -0.212967 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.360754D-01
MO Center= -2.5D-01, -1.9D-03, 1.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.955680 1 Dy dxx 6 -0.531328 1 Dy s
56 0.496259 1 Dy dxx 9 -0.410310 1 Dy s
122 -0.332613 2 Cl s 107 -0.296219 1 Dy gxxzz
105 -0.293194 1 Dy gxxyy 102 -0.275294 1 Dy gxxxx
139 0.249356 2 Cl px 8 0.242810 1 Dy s
Vector 36 Occ=0.000000D+00 E=-2.299679D-01
MO Center= -1.5D+00, -6.4D-03, 2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.002149 1 Dy s 6 0.921686 1 Dy s
8 -0.548298 1 Dy s 55 -0.385069 1 Dy dzz
53 -0.376164 1 Dy dyy 1 -0.371603 1 Dy s
3 0.372398 1 Dy s 4 -0.367933 1 Dy s
114 0.306563 1 Dy gyyzz 10 0.282975 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.754987D-01
MO Center= -2.3D-01, 9.0D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.557796 1 Dy pz 28 0.505254 1 Dy pz
52 0.478355 1 Dy dxz 30 -0.353548 1 Dy py
27 -0.320231 1 Dy py 51 -0.303309 1 Dy dxy
58 0.171756 1 Dy dxz 22 -0.159731 1 Dy pz
141 -0.154323 2 Cl pz 138 -0.143198 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.749286D-01
MO Center= -2.3D-01, -6.3D-03, 3.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.560171 1 Dy py 27 0.502701 1 Dy py
51 0.475787 1 Dy dxy 31 0.355057 1 Dy pz
28 0.318644 1 Dy pz 52 0.301466 1 Dy dxz
57 0.169520 1 Dy dxy 21 -0.159903 1 Dy py
140 -0.153274 2 Cl py 137 -0.142846 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.089300D-01
MO Center= 1.5D+00, -8.0D-04, 2.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.148680 1 Dy s 29 1.152933 1 Dy px
122 -0.720379 2 Cl s 9 -0.680283 1 Dy s
129 -0.638069 2 Cl s 50 0.582813 1 Dy dxx
56 0.555492 1 Dy dxx 130 0.406216 2 Cl px
26 0.223010 1 Dy px 105 -0.153519 1 Dy gxxyy
Vector 40 Occ=0.000000D+00 E=-6.843691D-02
MO Center= -1.9D+00, -7.3D-04, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.355184 1 Dy s 10 -2.091293 1 Dy s
122 -0.737314 2 Cl s 29 0.654238 1 Dy px
53 -0.654341 1 Dy dyy 55 -0.652854 1 Dy dzz
114 0.498973 1 Dy gyyzz 6 0.473803 1 Dy s
50 -0.443929 1 Dy dxx 105 0.436301 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.392064D-02
MO Center= 2.1D+00, 3.4D-04, -7.1D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.356262 2 Cl pz 131 -0.866446 2 Cl py
52 -0.590896 1 Dy dxz 28 -0.479584 1 Dy pz
141 -0.454430 2 Cl pz 51 0.377180 1 Dy dxy
27 0.306312 1 Dy py 140 0.290310 2 Cl py
109 0.255148 1 Dy gxyyz 111 0.256001 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.378192D-02
MO Center= 2.1D+00, -1.0D-05, -6.2D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.358028 2 Cl py 132 0.867371 2 Cl pz
51 -0.587741 1 Dy dxy 27 -0.477158 1 Dy py
140 -0.455104 2 Cl py 52 -0.375703 1 Dy dxz
28 -0.304805 1 Dy pz 141 -0.290678 2 Cl pz
108 0.254479 1 Dy gxyyy 110 0.253630 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.073582D-02
MO Center= 1.1D+00, 6.4D-04, -4.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.071087 2 Cl s 29 -2.118613 1 Dy px
10 -1.816242 1 Dy s 122 -1.186513 2 Cl s
9 -0.982705 1 Dy s 139 -0.730566 2 Cl px
50 -0.394333 1 Dy dxx 55 0.355846 1 Dy dzz
53 0.352978 1 Dy dyy 56 -0.258265 1 Dy dxx
Vector 44 Occ=0.000000D+00 E=-1.348100D-02
MO Center= -8.7D-01, 1.3D-02, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.716814 1 Dy pz 31 -1.492651 1 Dy pz
27 -1.103655 1 Dy py 30 0.959564 1 Dy py
132 0.644818 2 Cl pz 99 -0.451962 1 Dy fyyz
101 -0.451891 1 Dy fzzz 25 0.441068 1 Dy pz
94 -0.434262 1 Dy fxxz 131 -0.414575 2 Cl py
Vector 45 Occ=0.000000D+00 E=-1.309050D-02
MO Center= -8.7D-01, -1.0D-02, -6.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.720360 1 Dy py 30 -1.492574 1 Dy py
28 1.104842 1 Dy pz 31 -0.958543 1 Dy pz
131 0.643066 2 Cl py 98 -0.453805 1 Dy fyyy
100 -0.454271 1 Dy fyzz 24 0.443820 1 Dy py
93 -0.435407 1 Dy fxxy 132 0.412933 2 Cl pz
Vector 46 Occ=0.000000D+00 E=-1.099290D-02
MO Center= 2.1D+00, -2.2D-03, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.702079 2 Cl s 130 -2.749129 2 Cl px
122 -2.414087 2 Cl s 9 -1.586333 1 Dy s
29 -1.516661 1 Dy px 10 -1.482269 1 Dy s
59 -0.505630 1 Dy dyy 61 -0.505446 1 Dy dzz
121 0.442950 2 Cl s 151 0.421881 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 6.046754D-02
MO Center= -3.1D-01, 3.2D-04, -1.9D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.655992 1 Dy dyz 53 -2.053512 1 Dy dyy
55 2.008556 1 Dy dzz 106 -1.759997 1 Dy gxxyz
113 -1.750783 1 Dy gyyyz 115 -1.749762 1 Dy gyzzz
60 -1.391178 1 Dy dyz 105 0.976399 1 Dy gxxyy
107 -0.978878 1 Dy gxxzz 112 0.981169 1 Dy gyyyy
Vector 48 Occ=0.000000D+00 E= 6.179177D-02
MO Center= -3.0D-01, 2.6D-04, -1.9D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.069954 1 Dy dyz 106 -1.968057 1 Dy gxxyz
113 -1.947789 1 Dy gyyyz 115 -1.945560 1 Dy gyzzz
55 -1.922326 1 Dy dzz 53 1.749483 1 Dy dyy
60 -1.539616 1 Dy dyz 116 0.912616 1 Dy gzzzz
105 -0.892277 1 Dy gxxyy 107 0.883060 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.381578D-02
MO Center= 4.5D-01, -1.5D-03, 3.1D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.254062 1 Dy s 26 2.827488 1 Dy px
53 -1.326958 1 Dy dyy 50 1.206923 1 Dy dxx
122 -1.170139 2 Cl s 55 -1.151354 1 Dy dzz
139 1.097223 2 Cl px 29 -1.055786 1 Dy px
114 0.971366 1 Dy gyyzz 10 -0.742858 1 Dy s
Vector 50 Occ=0.000000D+00 E= 1.088262D-01
MO Center= -1.2D-01, 8.0D-04, -5.1D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.821985 1 Dy dxz 51 -2.474261 1 Dy dxy
58 -2.436919 1 Dy dxz 104 -2.305509 1 Dy gxxxz
109 -2.283783 1 Dy gxyyz 111 -2.287088 1 Dy gxzzz
57 1.250121 1 Dy dxy 103 1.183013 1 Dy gxxxy
110 1.179875 1 Dy gxyzz 108 1.170736 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.089371D-01
MO Center= -1.2D-01, 1.8D-04, 2.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.819285 1 Dy dxy 52 2.471551 1 Dy dxz
57 -2.436829 1 Dy dxy 103 -2.304897 1 Dy gxxxy
108 -2.285942 1 Dy gxyyy 110 -2.282746 1 Dy gxyzz
58 -1.250031 1 Dy dxz 104 -1.182045 1 Dy gxxxz
109 -1.178504 1 Dy gxyyz 111 -1.169881 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.582432D-01
MO Center= -1.1D-01, 2.2D-04, -2.4D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.555549 2 Cl s 26 -4.761473 1 Dy px
56 -3.656599 1 Dy dxx 9 -3.625811 1 Dy s
122 3.400347 2 Cl s 29 -2.272121 1 Dy px
10 -2.163366 1 Dy s 130 -2.091714 2 Cl px
139 -1.927599 2 Cl px 53 -1.742430 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.422083D-01
MO Center= 1.9D+00, 2.5D-04, -1.6D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.858986 1 Dy s 59 -4.214441 1 Dy dyy
61 -4.213311 1 Dy dzz 56 -3.625412 1 Dy dxx
122 -2.701066 2 Cl s 130 -2.275532 2 Cl px
129 2.209803 2 Cl s 50 -2.194614 1 Dy dxx
139 1.883850 2 Cl px 53 -1.858318 1 Dy dyy
Vector 54 Occ=0.000000D+00 E= 2.575073D-01
MO Center= 1.5D+00, -8.3D-04, -1.6D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936038 2 Cl dyz 96 0.771797 1 Dy fxyz
54 0.596498 1 Dy dyz 153 0.526665 2 Cl dzz
151 -0.523985 2 Cl dyy 95 -0.433739 1 Dy fxyy
97 0.432647 1 Dy fxzz 55 0.335993 1 Dy dzz
53 -0.333787 1 Dy dyy 113 -0.326270 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.595240D-01
MO Center= 1.6D+00, -6.2D-04, 4.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.056797 2 Cl dyz 96 0.800006 1 Dy fxyz
54 0.677978 1 Dy dyz 151 0.471136 2 Cl dyy
153 -0.471987 2 Cl dzz 113 -0.370992 1 Dy gyyyz
115 -0.370992 1 Dy gyzzz 97 -0.359176 1 Dy fxzz
60 -0.354614 1 Dy dyz 95 0.354777 1 Dy fxyy
Vector 56 Occ=0.000000D+00 E= 2.644202D-01
MO Center= 1.6D+00, 2.8D-02, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.252490 1 Dy fxxz 150 -1.011545 2 Cl dxz
132 0.953334 2 Cl pz 141 -0.947552 2 Cl pz
52 0.825327 1 Dy dxz 28 -0.622823 1 Dy pz
25 -0.611287 1 Dy pz 122 -0.580642 2 Cl s
109 -0.568880 1 Dy gxyyz 111 -0.568225 1 Dy gxzzz
Vector 57 Occ=0.000000D+00 E= 2.648349D-01
MO Center= 1.6D+00, -8.4D-03, -2.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.262618 1 Dy fxxy 149 -1.022427 2 Cl dxy
131 0.969577 2 Cl py 140 -0.965808 2 Cl py
51 0.843518 1 Dy dxy 27 -0.630301 1 Dy py
24 -0.620122 1 Dy py 108 -0.579220 1 Dy gxyyy
110 -0.579911 1 Dy gxyzz 94 0.491855 1 Dy fxxz
Vector 58 Occ=0.000000D+00 E= 2.700040D-01
MO Center= -3.6D-01, -1.8D-02, 6.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.643537 1 Dy s 56 -3.870430 1 Dy dxx
122 3.789349 2 Cl s 139 -2.339567 2 Cl px
59 -2.302904 1 Dy dyy 61 -2.304585 1 Dy dzz
129 1.959676 2 Cl s 8 -1.682511 1 Dy s
26 -1.265615 1 Dy px 121 -1.211057 2 Cl s
Vector 59 Occ=0.000000D+00 E= 3.266834D-01
MO Center= 1.6D+00, -2.1D-03, 3.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.986224 2 Cl pz 132 -1.249635 2 Cl pz
140 -1.042465 2 Cl py 138 -0.876477 2 Cl pz
131 0.655683 2 Cl py 94 0.550650 1 Dy fxxz
28 -0.543881 1 Dy pz 52 -0.485315 1 Dy dxz
137 0.460013 2 Cl py 31 0.449320 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.270007D-01
MO Center= 1.6D+00, 1.0D-03, -2.4D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.984611 2 Cl py 131 -1.247014 2 Cl py
141 1.042253 2 Cl pz 137 -0.875429 2 Cl py
132 -0.655073 2 Cl pz 93 0.553747 1 Dy fxxy
27 -0.548362 1 Dy py 51 -0.479594 1 Dy dxy
138 -0.459752 2 Cl pz 30 0.449562 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.609273D-01
MO Center= 2.0D+00, 7.0D-05, -1.3D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.447878 2 Cl s 129 -4.663351 2 Cl s
121 -3.222289 2 Cl s 9 2.406985 1 Dy s
148 -2.327763 2 Cl dxx 151 -1.714187 2 Cl dyy
153 -1.714041 2 Cl dzz 10 1.335959 1 Dy s
26 1.175982 1 Dy px 139 1.064092 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.661979D-01
MO Center= -4.0D-01, 3.2D-03, -5.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.795629 1 Dy pz 101 -2.972736 1 Dy fzzz
99 -2.955081 1 Dy fyyz 28 2.833996 1 Dy pz
94 -2.731959 1 Dy fxxz 24 -2.356211 1 Dy py
84 -2.000727 1 Dy fxxz 89 -1.978530 1 Dy fyyz
91 -1.977312 1 Dy fzzz 100 1.924853 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.668262D-01
MO Center= -4.0D-01, -2.2D-03, -1.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.798159 1 Dy py 98 -2.977264 1 Dy fyyy
100 -2.946041 1 Dy fyzz 27 2.834403 1 Dy py
93 -2.736460 1 Dy fxxy 25 2.355859 1 Dy pz
83 -2.002622 1 Dy fxxy 88 -1.978845 1 Dy fyyy
90 -1.981699 1 Dy fyzz 21 1.854025 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.891337D-01
MO Center= 4.6D-01, -3.2D-05, 1.1D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.850319 2 Cl s 9 -8.906935 1 Dy s
26 -5.166280 1 Dy px 121 -3.650374 2 Cl s
23 -3.041805 1 Dy px 139 -2.653261 2 Cl px
92 2.625574 1 Dy fxxx 95 2.392250 1 Dy fxyy
97 2.396458 1 Dy fxzz 53 2.257560 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.921561D-01
MO Center= -3.8D-01, -7.8D-04, 1.4D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.393581 1 Dy fyzz 9 1.483699 1 Dy s
122 -1.221179 2 Cl s 98 -0.839755 1 Dy fyyy
26 0.715384 1 Dy px 70 -0.580326 1 Dy fyzz
121 0.445739 2 Cl s 23 0.431925 1 Dy px
97 -0.379337 1 Dy fxzz 59 -0.375850 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.959056D-01
MO Center= -3.9D-01, -1.3D-04, -4.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.460149 1 Dy fyyz 101 -0.805418 1 Dy fzzz
69 -0.601146 1 Dy fyyz 89 -0.308192 1 Dy fyyz
71 0.200774 1 Dy fzzz 79 -0.137480 1 Dy fyyz
91 0.112589 1 Dy fzzz 100 -0.092207 1 Dy fyzz
109 -0.058580 1 Dy gxyyz 81 0.047888 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.089864D-01
MO Center= -1.5D-01, 1.0D-03, 2.0D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.544496 1 Dy fxyz 95 -1.441570 1 Dy fxyy
97 1.436239 1 Dy fxzz 66 -0.549219 1 Dy fxyz
152 -0.384593 2 Cl dyz 65 0.310873 1 Dy fxyy
67 -0.310537 1 Dy fxzz 86 -0.251236 1 Dy fxyz
54 -0.228941 1 Dy dyz 153 -0.219577 2 Cl dzz
Vector 68 Occ=0.000000D+00 E= 5.244986D-01
MO Center= -1.7D-01, -1.3D-05, -7.9D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.898179 1 Dy fxyz 95 1.294098 1 Dy fxyy
97 -1.272005 1 Dy fxzz 66 -0.708716 1 Dy fxyz
152 -0.412920 2 Cl dyz 86 -0.360552 1 Dy fxyz
67 0.315651 1 Dy fxzz 65 -0.312056 1 Dy fxyy
54 -0.254522 1 Dy dyz 151 -0.191352 2 Cl dyy
Vector 69 Occ=0.000000D+00 E= 6.459019D-01
MO Center= 6.8D-01, -1.1D-03, 3.0D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 16.422620 1 Dy s 56 -6.415769 1 Dy dxx
59 -5.077663 1 Dy dyy 61 -5.077768 1 Dy dzz
53 -4.942227 1 Dy dyy 55 -4.940833 1 Dy dzz
95 3.853029 1 Dy fxyy 97 3.855088 1 Dy fxzz
26 -3.778444 1 Dy px 23 -3.583314 1 Dy px
Vector 70 Occ=0.000000D+00 E= 6.925030D-01
MO Center= 4.8D-03, 6.0D-04, -2.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.620211 1 Dy dxz 94 -2.408374 1 Dy fxxz
109 -1.804410 1 Dy gxyyz 111 -1.802893 1 Dy gxzzz
104 -1.362488 1 Dy gxxxz 51 -1.082152 1 Dy dxy
93 0.996340 1 Dy fxxy 58 -0.979706 1 Dy dxz
150 -0.978753 2 Cl dxz 46 -0.797436 1 Dy dxz
Vector 71 Occ=0.000000D+00 E= 6.933624D-01
MO Center= 1.6D-03, 1.7D-04, -4.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.629681 1 Dy dxy 93 -2.407782 1 Dy fxxy
108 -1.808278 1 Dy gxyyy 110 -1.809614 1 Dy gxyzz
103 -1.367706 1 Dy gxxxy 52 1.088562 1 Dy dxz
94 -0.995075 1 Dy fxxz 57 -0.980396 1 Dy dxy
149 -0.977304 2 Cl dxy 45 -0.799906 1 Dy dxy
Vector 72 Occ=0.000000D+00 E= 8.290505D-01
MO Center= -2.6D-01, -1.4D-04, 3.5D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.472251 1 Dy s 122 -7.040414 2 Cl s
50 -5.146427 1 Dy dxx 59 -4.070961 1 Dy dyy
61 -4.071246 1 Dy dzz 26 2.770620 1 Dy px
129 -2.632980 2 Cl s 102 2.402223 1 Dy gxxxx
139 2.323328 2 Cl px 105 2.302031 1 Dy gxxyy
Vector 73 Occ=0.000000D+00 E= 9.563978D-01
MO Center= -4.9D-01, 1.8D-04, -5.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 71.853078 1 Dy s 53 -22.099297 1 Dy dyy
55 -22.074740 1 Dy dzz 56 -20.537870 1 Dy dxx
59 -20.066026 1 Dy dyy 61 -20.067979 1 Dy dzz
50 -18.739423 1 Dy dxx 114 12.102368 1 Dy gyyzz
105 10.251797 1 Dy gxxyy 107 10.237509 1 Dy gxxzz
Vector 74 Occ=0.000000D+00 E= 1.093545D+00
MO Center= -3.8D-01, -2.9D-05, 2.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.045560 1 Dy dyz 106 -9.717133 1 Dy gxxyz
113 -9.728619 1 Dy gyyyz 115 -9.733633 1 Dy gyzzz
53 -8.970979 1 Dy dyy 55 8.930412 1 Dy dzz
105 5.429796 1 Dy gxxyy 107 -5.411693 1 Dy gxxzz
112 5.436187 1 Dy gyyyy 116 -5.420374 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.095762D+00
MO Center= -3.8D-01, -8.5D-06, -4.5D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.928714 1 Dy dyz 106 -10.836554 1 Dy gxxyz
113 -10.880617 1 Dy gyyyz 115 -10.881903 1 Dy gyzzz
55 -8.111160 1 Dy dzz 53 7.959211 1 Dy dyy
48 -5.156939 1 Dy dyz 107 4.891291 1 Dy gxxzz
116 4.901444 1 Dy gzzzz 112 -4.851892 1 Dy gyyyy
Vector 76 Occ=0.000000D+00 E= 1.211141D+00
MO Center= -2.7D-01, 2.2D-04, -9.0D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.456812 1 Dy dxy 52 16.670758 1 Dy dxz
103 -11.402185 1 Dy gxxxy 108 -10.818588 1 Dy gxyyy
110 -10.840886 1 Dy gxyzz 104 -10.300341 1 Dy gxxxz
109 -9.761574 1 Dy gxyyz 111 -9.781136 1 Dy gxzzz
45 -5.304276 1 Dy dxy 46 -4.790709 1 Dy dxz
Vector 77 Occ=0.000000D+00 E= 1.211292D+00
MO Center= -2.7D-01, -5.4D-04, 9.4D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 18.469291 1 Dy dxz 51 -16.677338 1 Dy dxy
104 -11.415076 1 Dy gxxxz 109 -10.843580 1 Dy gxyyz
111 -10.826391 1 Dy gxzzz 103 10.306024 1 Dy gxxxy
108 9.789515 1 Dy gxyyy 110 9.752733 1 Dy gxyzz
46 -5.306758 1 Dy dxz 45 4.792155 1 Dy dxy
Vector 78 Occ=0.000000D+00 E= 1.335715D+00
MO Center= -6.7D-02, 3.1D-04, -8.9D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.213773 1 Dy s 53 -12.085899 1 Dy dyy
55 -12.075005 1 Dy dzz 114 11.470259 1 Dy gyyzz
112 5.741697 1 Dy gyyyy 116 5.734652 1 Dy gzzzz
50 4.813471 1 Dy dxx 102 -4.689699 1 Dy gxxxx
122 -4.679823 2 Cl s 56 -4.440325 1 Dy dxx
Vector 79 Occ=0.000000D+00 E= 1.506386D+00
MO Center= -3.7D-01, -3.3D-04, -2.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.197702 1 Dy gxyzz 108 -2.045512 1 Dy gxyyy
106 -0.718591 1 Dy gxxyz 113 0.499720 1 Dy gyyyz
115 -0.277238 1 Dy gyzzz 52 0.120795 1 Dy dxz
104 -0.109843 1 Dy gxxxz 105 0.073004 1 Dy gxxyy
9 0.065815 1 Dy s 111 -0.065348 1 Dy gxzzz
Vector 80 Occ=0.000000D+00 E= 1.507017D+00
MO Center= -3.7D-01, 8.0D-04, -3.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.060595 1 Dy gxyyz 111 -2.031703 1 Dy gxzzz
114 -0.834352 1 Dy gyyzz 107 0.526467 1 Dy gxxzz
105 -0.499249 1 Dy gxxyy 106 0.485350 1 Dy gxxyz
112 0.219158 1 Dy gyyyy 113 -0.085473 1 Dy gyyyz
116 0.075060 1 Dy gzzzz 103 0.070387 1 Dy gxxxy
Vector 81 Occ=0.000000D+00 E= 1.509375D+00
MO Center= -3.4D-01, -4.7D-05, 1.5D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.935569 1 Dy gxxyz 114 2.414380 1 Dy gyyzz
115 -1.861588 1 Dy gyzzz 107 1.749157 1 Dy gxxzz
105 -1.419748 1 Dy gxxyy 9 0.846542 1 Dy s
113 0.669094 1 Dy gyyyz 122 -0.624848 2 Cl s
116 -0.521874 1 Dy gzzzz 50 -0.387640 1 Dy dxx
Vector 82 Occ=0.000000D+00 E= 1.509590D+00
MO Center= -3.6D-01, 1.2D-03, 1.6D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.718089 1 Dy gyyyz 115 -2.404016 1 Dy gyzzz
105 1.628464 1 Dy gxxyy 9 1.475358 1 Dy s
122 -1.044089 2 Cl s 107 -1.015134 1 Dy gxxzz
106 -0.853946 1 Dy gxxyz 110 -0.854688 1 Dy gxyzz
50 -0.705890 1 Dy dxx 114 -0.643790 1 Dy gyyzz
Vector 83 Occ=0.000000D+00 E= 1.509894D+00
MO Center= -3.6D-01, -1.1D-03, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.570144 1 Dy gyyzz 106 -2.012840 1 Dy gxxyz
109 1.569134 1 Dy gxyyz 107 -1.513186 1 Dy gxxzz
105 1.450772 1 Dy gxxyy 112 -0.823025 1 Dy gyyyy
111 -0.517663 1 Dy gxzzz 115 0.440749 1 Dy gyzzz
116 -0.398220 1 Dy gzzzz 110 -0.190489 1 Dy gxyzz
Vector 84 Occ=0.000000D+00 E= 1.512964D+00
MO Center= -3.2D-01, -8.0D-04, 8.7D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 5.002437 1 Dy gxxyz 105 2.215678 1 Dy gxxyy
107 -2.147533 1 Dy gxxzz 113 -1.256043 1 Dy gyyyz
110 0.609167 1 Dy gxyzz 116 0.388822 1 Dy gzzzz
114 -0.366503 1 Dy gyyzz 112 -0.213757 1 Dy gyyyy
54 -0.196166 1 Dy dyz 108 -0.168445 1 Dy gxyyy
Vector 85 Occ=0.000000D+00 E= 1.517970D+00
MO Center= 1.3D+00, -8.5D-05, 1.3D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.397850 1 Dy s 122 -11.156045 2 Cl s
50 -7.096282 1 Dy dxx 53 -4.266816 1 Dy dyy
55 -4.267069 1 Dy dzz 148 3.741386 2 Cl dxx
151 3.739655 2 Cl dyy 153 3.738795 2 Cl dzz
59 -3.619572 1 Dy dyy 61 -3.619345 1 Dy dzz
Vector 86 Occ=0.000000D+00 E= 1.569148D+00
MO Center= -7.4D-02, -9.3D-04, 1.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.096071 1 Dy pz 111 -2.801118 1 Dy gxzzz
109 -2.756795 1 Dy gxyyz 24 -1.784775 1 Dy py
52 1.659589 1 Dy dxz 110 1.653818 1 Dy gxyzz
104 1.628656 1 Dy gxxxz 108 1.589832 1 Dy gxyyy
89 -1.381858 1 Dy fyyz 91 -1.383297 1 Dy fzzz
Vector 87 Occ=0.000000D+00 E= 1.569749D+00
MO Center= -7.4D-02, 8.9D-04, -2.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.096001 1 Dy py 108 -2.772151 1 Dy gxyyy
110 -2.741050 1 Dy gxyzz 25 1.780944 1 Dy pz
109 -1.675328 1 Dy gxyyz 103 1.654340 1 Dy gxxxy
51 1.618588 1 Dy dxy 111 -1.564853 1 Dy gxzzz
88 -1.383072 1 Dy fyyy 90 -1.381422 1 Dy fyzz
Vector 88 Occ=0.000000D+00 E= 1.608474D+00
MO Center= -5.1D-01, -7.8D-04, 7.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 17.485436 1 Dy s 23 -12.389134 1 Dy px
50 -9.491430 1 Dy dxx 53 -7.327609 1 Dy dyy
55 -7.325787 1 Dy dzz 105 6.603126 1 Dy gxxyy
107 6.600219 1 Dy gxxzz 95 5.385666 1 Dy fxyy
97 5.386897 1 Dy fxzz 85 5.300292 1 Dy fxyy
Vector 89 Occ=0.000000D+00 E= 1.636274D+00
MO Center= -3.4D-01, 3.4D-03, -4.4D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 10.905221 1 Dy pz 24 -7.553053 1 Dy py
94 -4.646931 1 Dy fxxz 84 -4.607768 1 Dy fxxz
89 -4.538906 1 Dy fyyz 91 -4.535820 1 Dy fzzz
99 -4.542286 1 Dy fyyz 101 -4.544465 1 Dy fzzz
93 3.218804 1 Dy fxxy 83 3.191134 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.636750D+00
MO Center= -3.4D-01, -2.5D-03, -2.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.905999 1 Dy py 25 7.551712 1 Dy pz
93 -4.647866 1 Dy fxxy 83 -4.607424 1 Dy fxxy
88 -4.535600 1 Dy fyyy 90 -4.539196 1 Dy fyzz
98 -4.545296 1 Dy fyyy 100 -4.542797 1 Dy fyzz
94 -3.218083 1 Dy fxxz 84 -3.190561 1 Dy fxxz
Vector 91 Occ=0.000000D+00 E= 1.705486D+00
MO Center= 2.3D-01, 1.8D-04, -1.3D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 51.211116 1 Dy s 53 -20.843420 1 Dy dyy
55 -20.837725 1 Dy dzz 50 -20.337662 1 Dy dxx
114 14.770108 1 Dy gyyzz 56 -13.501651 1 Dy dxx
59 -13.548905 1 Dy dyy 61 -13.549281 1 Dy dzz
105 12.270375 1 Dy gxxyy 107 12.270049 1 Dy gxxzz
Vector 92 Occ=0.000000D+00 E= 1.978658D+00
MO Center= 4.6D-01, 1.4D-04, -9.9D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.807693 1 Dy s 50 -18.266081 1 Dy dxx
53 -13.086203 1 Dy dyy 55 -13.083916 1 Dy dzz
105 11.830123 1 Dy gxxyy 107 11.828478 1 Dy gxxzz
59 -9.182934 1 Dy dyy 61 -9.183100 1 Dy dzz
56 -8.362073 1 Dy dxx 114 8.092779 1 Dy gyyzz
Vector 93 Occ=0.000000D+00 E= 2.117020D+00
MO Center= 1.8D+00, 1.6D-03, -1.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.867945 2 Cl pz 135 -1.692945 2 Cl pz
52 -1.623774 1 Dy dxz 109 1.541878 1 Dy gxyyz
111 1.542506 1 Dy gxzzz 141 -1.172348 2 Cl pz
137 -0.953478 2 Cl py 134 0.864133 2 Cl py
51 0.828042 1 Dy dxy 108 -0.786562 1 Dy gxyyy
Vector 94 Occ=0.000000D+00 E= 2.117181D+00
MO Center= 1.8D+00, -9.3D-04, 8.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.868249 2 Cl py 134 -1.693118 2 Cl py
51 -1.605113 1 Dy dxy 108 1.530486 1 Dy gxyyy
110 1.530085 1 Dy gxyzz 140 -1.172387 2 Cl py
138 0.953414 2 Cl pz 135 -0.864058 2 Cl pz
52 -0.820139 1 Dy dxz 109 0.783014 1 Dy gxyyz
Vector 95 Occ=0.000000D+00 E= 2.152150D+00
MO Center= 1.3D+00, -9.0D-04, -1.8D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.640789 1 Dy fxyz 146 1.089906 2 Cl dyz
85 -0.926029 1 Dy fxyy 87 0.923486 1 Dy fxzz
152 -0.685832 2 Cl dyz 96 -0.670187 1 Dy fxyz
145 -0.614267 2 Cl dyy 147 0.614279 2 Cl dzz
54 0.543174 1 Dy dyz 66 -0.538931 1 Dy fxyz
Vector 96 Occ=0.000000D+00 E= 2.160382D+00
MO Center= 1.5D+00, -3.1D-04, 2.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.459078 1 Dy fxyz 146 1.300884 2 Cl dyz
152 -0.831605 2 Cl dyz 85 0.648504 1 Dy fxyy
87 -0.646169 1 Dy fxzz 54 0.611005 1 Dy dyz
145 0.576554 2 Cl dyy 147 -0.577737 2 Cl dzz
113 -0.542720 1 Dy gyyyz 115 -0.541914 1 Dy gyzzz
Vector 97 Occ=0.000000D+00 E= 2.259388D+00
MO Center= -3.7D-01, 4.5D-03, 3.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.711420 1 Dy dyz 106 -10.775349 1 Dy gxxyz
113 -10.752511 1 Dy gyyyz 115 -10.754436 1 Dy gyzzz
55 8.916649 1 Dy dzz 53 -8.841282 1 Dy dyy
105 6.124132 1 Dy gxxyy 116 -6.102482 1 Dy gzzzz
107 -6.053483 1 Dy gxxzz 112 6.051952 1 Dy gyyyy
Vector 98 Occ=0.000000D+00 E= 2.259550D+00
MO Center= -2.1D-01, -1.3D-03, -6.5D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.787759 1 Dy dxz 90 2.850576 1 Dy fyzz
109 -2.565684 1 Dy gxyyz 111 -2.565573 1 Dy gxzzz
54 2.402765 1 Dy dyz 104 -2.403108 1 Dy gxxxz
50 2.223009 1 Dy dxx 113 -1.646668 1 Dy gyyyz
115 -1.648148 1 Dy gyzzz 106 -1.632028 1 Dy gxxyz
Vector 99 Occ=0.000000D+00 E= 2.262961D+00
MO Center= -3.8D-01, -5.5D-03, 2.6D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.650087 1 Dy dyz 106 -12.102948 1 Dy gxxyz
113 -12.084251 1 Dy gyyyz 115 -12.082801 1 Dy gyzzz
53 7.915570 1 Dy dyy 55 -7.885975 1 Dy dzz
105 -5.420486 1 Dy gxxyy 107 5.412619 1 Dy gxxzz
112 -5.413050 1 Dy gyyyy 116 5.405358 1 Dy gzzzz
Vector 100 Occ=0.000000D+00 E= 2.268600D+00
MO Center= 6.6D-02, 3.2D-03, 4.0D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.749547 1 Dy dxy 108 -5.269189 1 Dy gxyyy
110 -5.269048 1 Dy gxyzz 103 -4.904064 1 Dy gxxxy
89 -2.326738 1 Dy fyyz 45 -1.407255 1 Dy dxy
83 1.405136 1 Dy fxxy 52 1.345320 1 Dy dxz
99 1.205870 1 Dy fyyz 109 -0.914284 1 Dy gxyyz
Vector 101 Occ=0.000000D+00 E= 2.273715D+00
MO Center= 4.2D-01, -8.5D-03, -8.3D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.120418 1 Dy dxz 109 -7.574601 1 Dy gxyyz
111 -7.574119 1 Dy gxzzz 104 -7.038200 1 Dy gxxxz
46 -2.014961 1 Dy dxz 84 1.813921 1 Dy fxxz
51 -1.517319 1 Dy dxy 50 -1.117962 1 Dy dxx
144 -1.112120 2 Cl dxz 90 -1.079350 1 Dy fyzz
Vector 102 Occ=0.000000D+00 E= 2.276232D+00
MO Center= 1.1D-01, -2.3D-03, -1.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.326108 1 Dy dxy 108 -6.356802 1 Dy gxyyy
110 -6.355985 1 Dy gxyzz 103 -5.907879 1 Dy gxxxy
89 2.116923 1 Dy fyyz 45 -1.687099 1 Dy dxy
83 1.421509 1 Dy fxxy 50 -1.193313 1 Dy dxx
99 -1.098776 1 Dy fyyz 52 0.898620 1 Dy dxz
Vector 103 Occ=0.000000D+00 E= 2.278745D+00
MO Center= 4.1D-01, 4.6D-03, -7.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.359662 1 Dy dxx 9 -7.685009 1 Dy s
102 -7.403763 1 Dy gxxxx 107 -5.728885 1 Dy gxxzz
105 -5.634155 1 Dy gxxyy 114 4.840831 1 Dy gyyzz
122 4.295954 2 Cl s 23 -2.523764 1 Dy px
53 -2.533130 1 Dy dyy 55 -2.458041 1 Dy dzz
Vector 104 Occ=0.000000D+00 E= 2.281806D+00
MO Center= 1.8D-01, 6.4D-03, 1.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.017836 1 Dy dxz 86 -2.859507 1 Dy fxyz
109 -2.058188 1 Dy gxyyz 111 -2.059313 1 Dy gxzzz
104 -1.926629 1 Dy gxxxz 85 1.665052 1 Dy fxyy
87 -1.635502 1 Dy fxzz 96 1.631585 1 Dy fxyz
51 1.126352 1 Dy dxy 97 1.072206 1 Dy fxzz
Vector 105 Occ=0.000000D+00 E= 2.307078D+00
MO Center= -7.4D-03, -2.5D-03, -6.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.130483 1 Dy dxy 103 -13.715055 1 Dy gxxxy
108 -13.660516 1 Dy gxyyy 110 -13.654892 1 Dy gxyzz
52 -11.127197 1 Dy dxz 104 7.575486 1 Dy gxxxz
109 7.553510 1 Dy gxyyz 111 7.550362 1 Dy gxzzz
45 -3.292452 1 Dy dxy 46 1.820805 1 Dy dxz
Vector 106 Occ=0.000000D+00 E= 2.307098D+00
MO Center= 7.3D-03, 2.7D-03, -8.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 20.167279 1 Dy dxz 104 -13.743277 1 Dy gxxxz
109 -13.682607 1 Dy gxyyz 111 -13.683753 1 Dy gxzzz
51 11.136605 1 Dy dxy 103 -7.594443 1 Dy gxxxy
108 -7.553658 1 Dy gxyyy 110 -7.559811 1 Dy gxyzz
46 -3.297604 1 Dy dxz 45 -1.820173 1 Dy dxy
Vector 107 Occ=0.000000D+00 E= 2.312697D+00
MO Center= -9.7D-03, -6.0D-04, 2.4D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.519280 1 Dy fxyz 96 -1.951845 1 Dy fxyz
52 1.877554 1 Dy dxz 51 -1.654943 1 Dy dxy
85 1.555017 1 Dy fxyy 87 -1.540621 1 Dy fxzz
104 -1.326600 1 Dy gxxxz 109 -1.265587 1 Dy gxyyz
111 -1.265904 1 Dy gxzzz 103 1.170257 1 Dy gxxxy
Vector 108 Occ=0.000000D+00 E= 2.369932D+00
MO Center= 6.2D-01, 5.5D-04, -1.3D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 15.765651 1 Dy dxx 9 -9.902470 1 Dy s
102 -9.140724 1 Dy gxxxx 114 5.975208 1 Dy gyyzz
105 -5.792667 1 Dy gxxyy 107 -5.812158 1 Dy gxxzz
122 -4.161434 2 Cl s 112 2.997264 1 Dy gyyyy
116 2.977865 1 Dy gzzzz 59 2.932873 1 Dy dyy
Vector 109 Occ=0.000000D+00 E= 2.490608D+00
MO Center= 5.3D-01, -2.0D-03, 2.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.126732 1 Dy dxz 109 -5.898806 1 Dy gxyyz
111 -5.898958 1 Dy gxzzz 104 -4.151405 1 Dy gxxxz
84 -2.429504 1 Dy fxxz 51 -2.291266 1 Dy dxy
94 2.301523 1 Dy fxxz 46 -1.758492 1 Dy dxz
108 1.663246 1 Dy gxyyy 110 1.663680 1 Dy gxyzz
Vector 110 Occ=0.000000D+00 E= 2.491464D+00
MO Center= 5.2D-01, 5.4D-04, -1.8D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.124858 1 Dy dxy 108 -5.897631 1 Dy gxyyy
110 -5.897488 1 Dy gxyzz 103 -4.151698 1 Dy gxxxy
83 -2.436888 1 Dy fxxy 52 2.305487 1 Dy dxz
93 2.303792 1 Dy fxxy 45 -1.757587 1 Dy dxy
109 -1.674304 1 Dy gxyyz 111 -1.672968 1 Dy gxzzz
Vector 111 Occ=0.000000D+00 E= 2.640183D+00
MO Center= 5.7D-01, 2.2D-04, -4.4D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.196487 1 Dy s 50 -7.505490 1 Dy dxx
105 4.439664 1 Dy gxxyy 107 4.441344 1 Dy gxxzz
102 3.974761 1 Dy gxxxx 85 -3.052399 1 Dy fxyy
87 -3.062295 1 Dy fxzz 23 2.790561 1 Dy px
59 -2.225682 1 Dy dyy 61 -2.225529 1 Dy dzz
Vector 112 Occ=0.000000D+00 E= 3.308845D+00
MO Center= 5.9D-01, 1.0D-04, -2.7D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 16.697167 1 Dy dxx 114 14.598196 1 Dy gyyzz
53 -10.917663 1 Dy dyy 55 -10.914432 1 Dy dzz
8 -9.028950 1 Dy s 9 9.053475 1 Dy s
102 -8.093549 1 Dy gxxxx 112 7.300191 1 Dy gyyyy
116 7.297948 1 Dy gzzzz 92 4.281076 1 Dy fxxx
Vector 113 Occ=0.000000D+00 E= 3.726201D+00
MO Center= -7.5D-01, -6.0D-05, 1.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 30.981698 1 Dy s 50 -27.410170 1 Dy dxx
105 23.135057 1 Dy gxxyy 107 23.132583 1 Dy gxxzz
53 -15.262807 1 Dy dyy 55 -15.259319 1 Dy dzz
114 15.183542 1 Dy gyyzz 102 14.553800 1 Dy gxxxx
59 -8.074434 1 Dy dyy 61 -8.074564 1 Dy dzz
Vector 114 Occ=0.000000D+00 E= 3.976348D+00
MO Center= -3.8D-01, 2.9D-03, -2.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 12.264656 1 Dy py 25 -11.955941 1 Dy pz
21 11.496372 1 Dy py 22 -11.209737 1 Dy pz
83 -9.864290 1 Dy fxxy 88 -9.878563 1 Dy fyyy
90 -9.872693 1 Dy fyzz 84 9.617020 1 Dy fxxz
89 9.632450 1 Dy fyyz 91 9.628700 1 Dy fzzz
Vector 115 Occ=0.000000D+00 E= 3.976454D+00
MO Center= -3.8D-01, -2.3D-03, -2.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.263362 1 Dy pz 24 11.958409 1 Dy py
22 11.492989 1 Dy pz 21 11.204455 1 Dy py
84 -9.862804 1 Dy fxxz 89 -9.872069 1 Dy fyyz
91 -9.876045 1 Dy fzzz 83 -9.616522 1 Dy fxxy
88 -9.627283 1 Dy fyyy 90 -9.631472 1 Dy fyzz
Vector 116 Occ=0.000000D+00 E= 4.038327D+00
MO Center= 2.0D-01, -4.9D-04, 3.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.228950 1 Dy px 20 14.312092 1 Dy px
9 13.782217 1 Dy s 85 -13.153616 1 Dy fxyy
87 -13.153039 1 Dy fxzz 82 -12.837625 1 Dy fxxx
50 -12.668994 1 Dy dxx 105 9.038353 1 Dy gxxyy
107 9.037721 1 Dy gxxzz 92 -6.450186 1 Dy fxxx
Vector 117 Occ=0.000000D+00 E= 4.348531D+00
MO Center= 1.7D+00, -8.0D-06, 5.5D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.107289 2 Cl s 121 6.730513 2 Cl s
23 -6.351756 1 Dy px 20 -5.287331 1 Dy px
82 4.850365 1 Dy fxxx 85 4.674544 1 Dy fxyy
87 4.674196 1 Dy fxzz 148 -4.128191 2 Cl dxx
151 -4.028016 2 Cl dyy 153 -4.028018 2 Cl dzz
Vector 118 Occ=0.000000D+00 E= 7.121707D+00
MO Center= -3.8D-01, 2.2D-04, -2.5D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.047181 1 Dy fxyz 86 -2.817973 1 Dy fxyz
75 -2.275237 1 Dy fxyy 77 2.278358 1 Dy fxzz
66 -2.166080 1 Dy fxyz 85 1.591385 1 Dy fxyy
87 -1.579194 1 Dy fxzz 65 1.218601 1 Dy fxyy
67 -1.218501 1 Dy fxzz 96 0.914025 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.152772D+00
MO Center= -3.8D-01, -1.7D-04, 6.8D-04, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.684324 1 Dy fyzz 90 -2.566296 1 Dy fyzz
70 -1.992364 1 Dy fyzz 78 -1.193456 1 Dy fyyy
88 0.809424 1 Dy fyyy 100 0.812442 1 Dy fyzz
68 0.643433 1 Dy fyyy 74 0.632489 1 Dy fxxz
84 -0.384003 1 Dy fxxz 75 -0.333758 1 Dy fxyy
Vector 120 Occ=0.000000D+00 E= 7.173514D+00
MO Center= -3.8D-01, -9.6D-05, 1.0D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.692627 1 Dy fyyz 89 -2.559366 1 Dy fyyz
69 -2.002925 1 Dy fyyz 81 -1.199631 1 Dy fzzz
91 0.821541 1 Dy fzzz 99 0.813908 1 Dy fyyz
71 0.649905 1 Dy fzzz 73 -0.631871 1 Dy fxxy
83 0.398955 1 Dy fxxy 63 0.328233 1 Dy fxxy
Vector 121 Occ=0.000000D+00 E= 7.195692D+00
MO Center= -3.8D-01, -7.9D-04, 4.4D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.486455 1 Dy fxyz 86 -3.107777 1 Dy fxyz
66 -2.434010 1 Dy fxyz 75 2.047441 1 Dy fxyy
77 -1.952340 1 Dy fxzz 85 -1.402947 1 Dy fxyy
87 1.367700 1 Dy fxzz 65 -1.107520 1 Dy fxyy
67 1.062526 1 Dy fxzz 96 1.006504 1 Dy fxyz
Vector 122 Occ=0.000000D+00 E= 7.253596D+00
MO Center= -4.6D-01, -8.9D-04, -1.3D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.656746 1 Dy fxxz 84 -2.653230 1 Dy fxxz
64 -1.966528 1 Dy fxxz 52 1.714473 1 Dy dxz
109 -1.340701 1 Dy gxyyz 111 -1.340631 1 Dy gxzzz
104 -1.152189 1 Dy gxxxz 94 1.018876 1 Dy fxxz
81 -0.959061 1 Dy fzzz 40 -0.946101 1 Dy dxz
Vector 123 Occ=0.000000D+00 E= 7.255663D+00
MO Center= -4.7D-01, 1.0D-02, -1.1D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.622371 1 Dy fxxy 83 -2.628985 1 Dy fxxy
63 -1.949355 1 Dy fxxy 51 1.876199 1 Dy dxy
108 -1.470465 1 Dy gxyyy 110 -1.470604 1 Dy gxyzz
103 -1.284901 1 Dy gxxxy 39 -1.101949 1 Dy dxy
93 1.007394 1 Dy fxxy 78 -0.970475 1 Dy fyyy
Vector 124 Occ=0.000000D+00 E= 7.265494D+00
MO Center= -3.6D-01, -6.3D-03, 2.4D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.002102 1 Dy dyz 42 -2.647017 1 Dy dyz
106 -2.384481 1 Dy gxxyz 113 -2.386758 1 Dy gyyyz
115 -2.386744 1 Dy gyzzz 53 -1.664396 1 Dy dyy
55 1.647416 1 Dy dzz 43 -1.464400 1 Dy dzz
41 1.455839 1 Dy dyy 48 1.357385 1 Dy dyz
Vector 125 Occ=0.000000D+00 E= 7.278784D+00
MO Center= -3.2D-01, 1.1D-02, -5.0D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.549665 1 Dy dxy 39 3.415912 1 Dy dxy
103 2.909061 1 Dy gxxxy 108 2.850078 1 Dy gxyyy
110 2.850008 1 Dy gxyzz 52 -1.938113 1 Dy dxz
40 1.864751 1 Dy dxz 45 -1.815529 1 Dy dxy
33 -1.691377 1 Dy dxy 104 1.588266 1 Dy gxxxz
Vector 126 Occ=0.000000D+00 E= 7.279401D+00
MO Center= -3.1D-01, 2.4D-03, -9.8D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -3.526602 1 Dy dxz 40 3.392769 1 Dy dxz
104 2.889665 1 Dy gxxxz 109 2.831473 1 Dy gxyyz
111 2.831492 1 Dy gxzzz 51 2.131610 1 Dy dxy
39 -2.060382 1 Dy dxy 46 -1.802940 1 Dy dxz
103 -1.750120 1 Dy gxxxy 108 -1.711947 1 Dy gxyyy
Vector 127 Occ=0.000000D+00 E= 7.282458D+00
MO Center= -3.8D-01, -3.0D-03, 3.9D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.544491 1 Dy dyz 42 -3.137741 1 Dy dyz
106 -2.816255 1 Dy gxxyz 113 -2.819218 1 Dy gyyyz
115 -2.819172 1 Dy gyzzz 48 1.609375 1 Dy dyz
36 1.560073 1 Dy dyz 52 1.489675 1 Dy dxz
55 -1.469511 1 Dy dzz 53 1.425582 1 Dy dyy
Vector 128 Occ=0.000000D+00 E= 7.292704D+00
MO Center= -5.2D-01, -1.4D-02, 8.1D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.209194 1 Dy fxzz 75 2.058844 1 Dy fxyy
50 -1.719265 1 Dy dxx 87 -1.679944 1 Dy fxzz
85 -1.576509 1 Dy fxyy 72 -1.452020 1 Dy fxxx
102 1.232593 1 Dy gxxxx 114 -1.210949 1 Dy gyyzz
67 -1.177221 1 Dy fxzz 65 -1.094696 1 Dy fxyy
Vector 129 Occ=0.000000D+00 E= 7.544879D+00
MO Center= -2.0D-01, 9.4D-04, -6.9D-04, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.014748 1 Dy s 6 -2.531449 1 Dy s
47 -2.471856 1 Dy dyy 49 -2.472701 1 Dy dzz
50 -2.277822 1 Dy dxx 38 -1.984722 1 Dy dxx
41 1.811767 1 Dy dyy 43 1.813398 1 Dy dzz
114 -1.810953 1 Dy gyyzz 9 -1.590880 1 Dy s
Vector 130 Occ=0.000000D+00 E= 8.080273D+00
MO Center= -5.5D-01, 9.3D-05, 2.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 25.387515 1 Dy s 9 -21.397903 1 Dy s
105 -19.390987 1 Dy gxxyy 107 -19.388922 1 Dy gxxzz
114 -17.277277 1 Dy gyyzz 50 16.087491 1 Dy dxx
6 -15.474276 1 Dy s 53 12.624542 1 Dy dyy
55 12.621985 1 Dy dzz 102 -10.522640 1 Dy gxxxx
Vector 131 Occ=0.000000D+00 E= 8.546898D+00
MO Center= -3.8D-01, -1.0D-03, -3.4D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 32.841712 1 Dy py 22 18.132063 1 Dy pz
83 -17.821199 1 Dy fxxy 88 -17.832932 1 Dy fyyy
90 -17.835960 1 Dy fyzz 18 -12.280901 1 Dy py
24 12.196167 1 Dy py 84 -9.839467 1 Dy fxxz
89 -9.841090 1 Dy fyyz 91 -9.847680 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.547655D+00
MO Center= -3.8D-01, 1.4D-03, -2.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.835268 1 Dy pz 21 -18.133985 1 Dy py
84 -17.815881 1 Dy fxxz 89 -17.831918 1 Dy fyyz
91 -17.828633 1 Dy fzzz 19 -12.276535 1 Dy pz
25 12.192011 1 Dy pz 83 9.838922 1 Dy fxxy
88 9.849006 1 Dy fyyy 90 9.839891 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.635930D+00
MO Center= -2.3D-01, -3.8D-04, 2.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 37.713821 1 Dy px 82 -20.867898 1 Dy fxxx
85 -20.934890 1 Dy fxyy 87 -20.933640 1 Dy fxzz
23 15.108554 1 Dy px 17 -14.279904 1 Dy px
9 5.559607 1 Dy s 72 -5.271398 1 Dy fxxx
75 -5.219919 1 Dy fxyy 77 -5.221691 1 Dy fxzz
Vector 134 Occ=0.000000D+00 E= 1.412864D+01
MO Center= 1.9D+00, -5.3D-08, 1.7D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.958431 2 Cl s 122 4.602724 2 Cl s
119 -3.141670 2 Cl s 142 -2.595842 2 Cl dxx
145 -2.591645 2 Cl dyy 147 -2.591645 2 Cl dzz
151 -1.921023 2 Cl dyy 153 -1.921023 2 Cl dzz
148 -1.895906 2 Cl dxx 120 1.365103 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.752548D+01
MO Center= -3.8D-01, 5.1D-04, 2.6D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 32.822487 1 Dy py 22 18.798965 1 Dy pz
83 -15.561245 1 Dy fxxy 88 -15.566279 1 Dy fyyy
90 -15.565823 1 Dy fyzz 73 -12.129967 1 Dy fxxy
78 -12.126041 1 Dy fyyy 80 -12.126821 1 Dy fyzz
84 -8.912621 1 Dy fxxz 89 -8.916354 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.752727D+01
MO Center= -3.8D-01, -7.2D-04, 1.3D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.796799 1 Dy pz 21 -18.802308 1 Dy py
84 -15.549157 1 Dy fxxz 89 -15.553456 1 Dy fyyz
91 -15.553946 1 Dy fzzz 74 -12.120617 1 Dy fxxz
79 -12.117971 1 Dy fyyz 81 -12.117126 1 Dy fzzz
83 8.914312 1 Dy fxxy 88 8.916676 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.759373D+01
MO Center= -4.2D-01, 2.2D-04, -1.6D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.371537 1 Dy px 82 -18.415845 1 Dy fxxx
85 -18.410037 1 Dy fxyy 87 -18.410119 1 Dy fxzz
72 -14.038514 1 Dy fxxx 75 -14.041936 1 Dy fxyy
77 -14.041824 1 Dy fxzz 23 9.999358 1 Dy px
14 4.556147 1 Dy px 17 3.913466 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.859746D+01
MO Center= -3.5D-01, -1.3D-05, 8.6D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.419546 1 Dy s 8 -22.473626 1 Dy s
5 -21.352334 1 Dy s 9 15.346248 1 Dy s
105 13.722620 1 Dy gxxyy 107 13.722683 1 Dy gxxzz
114 12.622647 1 Dy gyyzz 50 -10.520854 1 Dy dxx
38 -10.415680 1 Dy dxx 41 -10.299573 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.569542D+01
MO Center= 1.9D+00, -6.9D-07, 9.6D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.633496 2 Cl pz 125 2.609513 2 Cl pz
127 -2.224802 2 Cl py 124 -2.204542 2 Cl py
135 -1.861377 2 Cl pz 134 1.572510 2 Cl py
138 0.982827 2 Cl pz 137 -0.830302 2 Cl py
141 -0.474780 2 Cl pz 140 0.401099 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.569547D+01
MO Center= 1.9D+00, 2.5D-07, 3.1D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.633496 2 Cl py 124 2.609514 2 Cl py
128 2.224802 2 Cl pz 125 2.204542 2 Cl pz
134 -1.861380 2 Cl py 135 -1.572511 2 Cl pz
137 0.982830 2 Cl py 138 0.830304 2 Cl pz
140 -0.474782 2 Cl py 141 -0.401100 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.709796D+01
MO Center= 1.9D+00, 1.4D-07, 2.0D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.945246 1 Dy dxx 123 3.584810 2 Cl px
126 3.571634 2 Cl px 9 3.277903 1 Dy s
133 -2.822977 2 Cl px 20 -2.372653 1 Dy px
136 2.149038 2 Cl px 102 -2.120722 1 Dy gxxxx
53 -2.099791 1 Dy dyy 55 -2.099785 1 Dy dzz
Vector 142 Occ=0.000000D+00 E= 4.837331D+01
MO Center= -3.8D-01, 6.0D-06, 1.3D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.417184 1 Dy py 18 18.699738 1 Dy py
73 -16.362035 1 Dy fxxy 78 -16.361367 1 Dy fyyy
80 -16.361532 1 Dy fyzz 83 -11.354376 1 Dy fxxy
88 -11.356706 1 Dy fyyy 90 -11.356617 1 Dy fyzz
63 -9.590963 1 Dy fxxy 68 -9.590635 1 Dy fyyy
Vector 143 Occ=0.000000D+00 E= 4.837376D+01
MO Center= -3.8D-01, -1.0D-06, 1.9D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.416909 1 Dy pz 19 18.699700 1 Dy pz
74 -16.361968 1 Dy fxxz 79 -16.361501 1 Dy fyyz
81 -16.361217 1 Dy fzzz 84 -11.354218 1 Dy fxxz
89 -11.356439 1 Dy fyyz 91 -11.356596 1 Dy fzzz
64 -9.590821 1 Dy fxxz 69 -9.590231 1 Dy fyyz
Vector 144 Occ=0.000000D+00 E= 4.846407D+01
MO Center= -3.8D-01, -6.0D-06, -1.8D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.262866 1 Dy px 17 18.792389 1 Dy px
72 -16.692995 1 Dy fxxx 75 -16.692067 1 Dy fxyy
77 -16.692090 1 Dy fxzz 82 -11.903057 1 Dy fxxx
85 -11.907867 1 Dy fxyy 87 -11.907856 1 Dy fxzz
62 -9.723575 1 Dy fxxx 65 -9.724228 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.205692D+01
MO Center= -4.0D-01, 5.0D-07, -3.2D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.514353 1 Dy s 32 -33.415351 1 Dy dxx
35 -33.433781 1 Dy dyy 37 -33.433800 1 Dy dzz
4 -22.405239 1 Dy s 8 -20.530003 1 Dy s
38 -15.967818 1 Dy dxx 41 -15.868740 1 Dy dyy
43 -15.868721 1 Dy dzz 9 14.910319 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.213687D+02
MO Center= -3.8D-01, -3.3D-05, -2.7D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.191054 1 Dy py 63 13.403506 1 Dy fxxy
68 13.403604 1 Dy fyyy 70 13.403506 1 Dy fyzz
16 13.161242 1 Dy pz 64 10.895335 1 Dy fxxz
69 10.895505 1 Dy fyyz 71 10.895333 1 Dy fzzz
18 -7.842134 1 Dy py 19 -6.374628 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.213710D+02
MO Center= -3.8D-01, 4.5D-05, -5.1D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.326695 1 Dy pz 15 -13.514429 1 Dy py
64 12.688034 1 Dy fxxz 69 12.687950 1 Dy fyyz
71 12.688058 1 Dy fzzz 63 -11.187755 1 Dy fxxy
68 -11.187741 1 Dy fyyy 70 -11.187884 1 Dy fyzz
19 -7.423535 1 Dy pz 18 6.545774 1 Dy py
Vector 148 Occ=0.000000D+00 E= 1.213781D+02
MO Center= -3.8D-01, -1.2D-05, 7.7D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.178236 1 Dy px 62 16.701024 1 Dy fxxx
65 16.700896 1 Dy fxyy 67 16.700890 1 Dy fxzz
17 -9.780157 1 Dy px 16 6.132799 1 Dy pz
72 5.818399 1 Dy fxxx 75 5.818577 1 Dy fxyy
77 5.818581 1 Dy fxzz 64 5.076888 1 Dy fxxz
Vector 149 Occ=0.000000D+00 E= 1.239763D+02
MO Center= -3.9D-01, -3.5D-07, 1.5D-06, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.383901 1 Dy s 4 -48.830045 1 Dy s
32 -48.099883 1 Dy dxx 35 -48.114281 1 Dy dyy
37 -48.114271 1 Dy dzz 3 35.009403 1 Dy s
5 20.030014 1 Dy s 8 -17.955222 1 Dy s
2 -17.501496 1 Dy s 38 -16.506640 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209089D+02
MO Center= 1.9D+00, 2.5D-09, -5.8D-09, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978793 2 Cl s 119 -1.765046 2 Cl s
117 -1.555231 2 Cl s 121 1.111376 2 Cl s
122 1.035564 2 Cl s 120 0.786021 2 Cl s
142 -0.615054 2 Cl dxx 145 -0.614340 2 Cl dyy
147 -0.614340 2 Cl dzz 151 -0.428069 2 Cl dyy
Vector 151 Occ=0.000000D+00 E= 2.767312D+02
MO Center= -3.8D-01, 2.2D-07, -7.3D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.249864 1 Dy s 4 -27.535851 1 Dy s
3 27.378407 1 Dy s 32 -20.925040 1 Dy dxx
35 -20.929273 1 Dy dyy 37 -20.929273 1 Dy dzz
2 -14.178328 1 Dy s 5 13.851826 1 Dy s
38 -5.936783 1 Dy dxx 41 -5.913457 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.060636D+02
MO Center= -3.8D-01, 6.9D-09, -5.0D-08, r^2= 9.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.547957 1 Dy s 3 20.240393 1 Dy s
4 -15.677749 1 Dy s 2 -13.118170 1 Dy s
32 -9.833873 1 Dy dxx 35 -9.834980 1 Dy dyy
37 -9.834981 1 Dy dzz 5 8.548552 1 Dy s
7 -2.480960 1 Dy s 38 -2.257374 1 Dy dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 211
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.718249 0.000000 0.000000 0.014759 -0.000278 0.000668
2 Cl 3.595425 0.000000 0.000000 -0.014759 0.000278 -0.000668
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 3.25 |
----------------------------------------
| WALL | 0.02 | 3.74 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -1345.30892504 -1.4D-02 0.01476 0.01476 0.16163 0.27996 1342.5
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 2.28270 -0.01476
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=b3lyp formula=Cl1Dy1 charge=1 mult=7
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Dy Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
1.10D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1345.3087372369 1.51D-01 6.87D-02 1256.5
2 -1345.3092649071 4.82D-03 9.05D-04 1264.5
3 -1345.3092735218 1.09D-03 3.67D-04 1285.1
4 -1345.3092777822 1.21D-03 4.54D-04 1302.0
5 -1345.3092781403 3.82D-04 1.59D-04 1318.4
Total DFT energy = -1345.309278140299
One electron energy = -2489.947447214015
Coulomb energy = 1079.989488288576
Exchange-Corr. energy = -80.837285547716
Nuclear repulsion energy = 145.485966332857
Numeric. integr. density = 53.999999951361
Total iterative time = 63.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017314D+02
MO Center= 1.9D+00, -2.7D-09, 7.3D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653935 2 Cl s 117 0.411633 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.528322D+01
MO Center= -4.1D-01, -1.1D-05, 2.9D-05, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.081581 1 Dy s 5 -0.984242 1 Dy s
3 -0.582054 1 Dy s 6 -0.438552 1 Dy s
2 0.126888 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.103739D+01
MO Center= -4.1D-01, 5.1D-05, -2.0D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.489328 1 Dy py 16 0.466069 1 Dy pz
12 0.216689 1 Dy py 13 0.206390 1 Dy pz
14 -0.199999 1 Dy px 11 -0.088543 1 Dy px
21 -0.032332 1 Dy py 22 -0.030786 1 Dy pz
69 -0.026500 1 Dy fyyz 68 -0.025002 1 Dy fyyy
Vector 4 Occ=1.000000D+00 E=-1.103141D+01
MO Center= -4.1D-01, -7.9D-05, 1.6D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.488738 1 Dy py 14 0.358971 1 Dy px
16 -0.359237 1 Dy pz 12 0.216389 1 Dy py
11 0.158893 1 Dy px 13 -0.159052 1 Dy pz
21 -0.032270 1 Dy py 70 -0.025773 1 Dy fyzz
Vector 5 Occ=1.000000D+00 E=-1.101466D+01
MO Center= -4.1D-01, 2.5D-05, -1.3D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.572915 1 Dy px 16 0.387797 1 Dy pz
11 0.253466 1 Dy px 13 0.171612 1 Dy pz
15 -0.135399 1 Dy py 12 -0.059918 1 Dy py
20 -0.038075 1 Dy px 62 -0.027921 1 Dy fxxx
65 -0.026998 1 Dy fxyy 22 -0.025603 1 Dy pz
Vector 6 Occ=1.000000D+00 E=-9.645712D+00
MO Center= 1.9D+00, -1.9D-06, 6.2D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612422 2 Cl s 119 0.500788 2 Cl s
118 -0.327289 2 Cl s 117 -0.121775 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.405435D+00
MO Center= 1.9D+00, 6.9D-06, -2.3D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.232202 2 Cl px 126 0.333161 2 Cl px
125 -0.058784 2 Cl pz 133 0.052365 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.402831D+00
MO Center= 1.9D+00, -9.5D-06, 3.4D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.176630 2 Cl py 125 -0.369687 2 Cl pz
127 0.318086 2 Cl py 128 -0.099940 2 Cl pz
134 0.049988 2 Cl py 123 -0.034775 2 Cl px
Vector 9 Occ=1.000000D+00 E=-7.402817D+00
MO Center= 1.9D+00, 4.2D-06, 1.4D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.175675 2 Cl pz 124 0.370886 2 Cl py
128 0.317828 2 Cl pz 127 0.100264 2 Cl py
123 0.050679 2 Cl px 135 0.049947 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-5.967402D+00
MO Center= -4.1D-01, -1.8D-06, -2.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.879334 1 Dy dyz 35 0.519766 1 Dy dyy
34 0.334351 1 Dy dxz 42 0.320507 1 Dy dyz
32 -0.282664 1 Dy dxx 37 -0.237480 1 Dy dzz
41 0.189301 1 Dy dyy 33 -0.185958 1 Dy dxy
40 0.121836 1 Dy dxz 38 -0.103275 1 Dy dxx
Vector 11 Occ=1.000000D+00 E=-5.947700D+00
MO Center= -4.1D-01, 7.7D-06, -1.7D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.676664 1 Dy dxx 37 -0.570523 1 Dy dzz
36 0.285187 1 Dy dyz 38 0.247499 1 Dy dxx
43 -0.207880 1 Dy dzz 34 -0.182394 1 Dy dxz
33 -0.165968 1 Dy dxy 35 -0.105225 1 Dy dyy
42 0.104070 1 Dy dyz 40 -0.066443 1 Dy dxz
Vector 12 Occ=1.000000D+00 E=-5.928296D+00
MO Center= -4.1D-01, 3.4D-05, -1.0D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.828540 1 Dy dyz 33 0.566052 1 Dy dxy
35 -0.456863 1 Dy dyy 37 0.325956 1 Dy dzz
42 0.302434 1 Dy dyz 34 0.240779 1 Dy dxz
39 0.206736 1 Dy dxy 41 -0.166723 1 Dy dyy
32 0.131077 1 Dy dxx 43 0.119012 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.923017D+00
MO Center= -4.1D-01, -3.2D-05, 4.0D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.078573 1 Dy dxy 39 0.393727 1 Dy dxy
34 0.371053 1 Dy dxz 36 -0.345133 1 Dy dyz
37 -0.297267 1 Dy dzz 35 0.253526 1 Dy dyy
40 0.135417 1 Dy dxz 42 -0.125880 1 Dy dyz
43 -0.108445 1 Dy dzz 41 0.092508 1 Dy dyy
Vector 14 Occ=1.000000D+00 E=-5.917578D+00
MO Center= -4.1D-01, 2.0D-06, -3.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.178215 1 Dy dxz 40 0.430326 1 Dy dxz
33 -0.428155 1 Dy dxy 36 -0.265527 1 Dy dyz
39 -0.156397 1 Dy dxy 35 -0.149859 1 Dy dyy
32 0.143950 1 Dy dxx 42 -0.096927 1 Dy dyz
46 0.093914 1 Dy dxz 41 -0.054700 1 Dy dyy
Vector 15 Occ=1.000000D+00 E=-2.261469D+00
MO Center= -4.2D-01, 1.5D-04, -3.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721567 1 Dy s 4 -0.570900 1 Dy s
8 -0.477616 1 Dy s 3 0.268802 1 Dy s
6 0.241837 1 Dy s 9 -0.197679 1 Dy s
44 -0.170685 1 Dy dxx 47 -0.168548 1 Dy dyy
49 -0.168190 1 Dy dzz 7 -0.146234 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.398692D+00
MO Center= -3.8D-01, 2.3D-04, -8.1D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.652998 1 Dy px 14 0.430070 1 Dy px
23 0.401156 1 Dy px 22 -0.329135 1 Dy pz
17 0.233328 1 Dy px 16 -0.223867 1 Dy pz
25 -0.194764 1 Dy pz 11 0.149130 1 Dy px
19 -0.126762 1 Dy pz 13 -0.077596 1 Dy pz
Vector 17 Occ=1.000000D+00 E=-1.394718D+00
MO Center= -4.2D-01, -5.1D-04, 7.0D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.667157 1 Dy py 15 0.454027 1 Dy py
24 0.396006 1 Dy py 18 0.256240 1 Dy py
22 0.226490 1 Dy pz 12 0.157355 1 Dy py
16 0.154157 1 Dy pz 20 0.150349 1 Dy px
25 0.134398 1 Dy pz 14 0.099055 1 Dy px
Vector 18 Occ=1.000000D+00 E=-1.390734D+00
MO Center= -4.1D-01, 4.1D-04, -1.7D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.598073 1 Dy pz 16 0.407123 1 Dy pz
25 0.356305 1 Dy pz 20 0.299730 1 Dy px
21 -0.268232 1 Dy py 19 0.228733 1 Dy pz
14 0.197500 1 Dy px 23 0.185399 1 Dy px
15 -0.182575 1 Dy py 24 -0.159817 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.841464D-01
MO Center= 1.8D+00, 3.7D-05, -1.6D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.719738 2 Cl s 120 -0.403101 2 Cl s
122 0.304892 2 Cl s 119 -0.223358 2 Cl s
20 -0.132703 1 Dy px 50 0.121011 1 Dy dxx
118 0.109197 2 Cl s 14 -0.086331 1 Dy px
23 -0.074875 1 Dy px 148 0.072686 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.763208D-01
MO Center= -4.1D-01, 5.3D-05, 1.9D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.537151 1 Dy fyyz 79 0.699825 1 Dy fyyz
63 -0.694611 1 Dy fxxy 89 0.440873 1 Dy fyyz
71 -0.406880 1 Dy fzzz 64 -0.315915 1 Dy fxxz
73 -0.316146 1 Dy fxxy 65 -0.251524 1 Dy fxyy
68 0.233230 1 Dy fyyy 83 -0.198835 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.739029D-01
MO Center= -4.1D-01, -1.0D-05, 1.3D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.337092 1 Dy fyzz 67 0.681043 1 Dy fxzz
80 0.609013 1 Dy fyzz 68 -0.469320 1 Dy fyyy
65 0.439513 1 Dy fxyy 90 0.384282 1 Dy fyzz
62 -0.373497 1 Dy fxxx 77 0.310666 1 Dy fxzz
66 -0.303524 1 Dy fxyz 69 0.243906 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.713478D-01
MO Center= -4.1D-01, -6.2D-04, 8.7D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.505467 1 Dy fxyz 65 1.011634 1 Dy fxyy
64 0.781160 1 Dy fxxz 76 0.685631 1 Dy fxyz
63 -0.608678 1 Dy fxxy 75 0.460812 1 Dy fxyy
86 0.431395 1 Dy fxyz 67 -0.370129 1 Dy fxzz
74 0.356040 1 Dy fxxz 85 0.291309 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.649237D-01
MO Center= -4.1D-01, 4.3D-04, 2.2D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.133013 1 Dy fxxy 64 0.992424 1 Dy fxxz
70 -0.624284 1 Dy fyzz 73 0.516710 1 Dy fxxy
71 -0.474502 1 Dy fzzz 74 0.452567 1 Dy fxxz
69 0.430431 1 Dy fyyz 83 0.326651 1 Dy fxxy
66 -0.324155 1 Dy fxyz 84 0.286123 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.589784D-01
MO Center= -4.1D-01, -1.7D-04, -9.5D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.325204 1 Dy fxyz 64 -0.878767 1 Dy fxxz
63 0.855403 1 Dy fxxy 67 -0.699977 1 Dy fxzz
76 0.604656 1 Dy fxyz 69 0.523744 1 Dy fyyz
74 -0.401052 1 Dy fxxz 73 0.390399 1 Dy fxxy
86 0.382460 1 Dy fxyz 65 0.373081 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.508320D-01
MO Center= -4.0D-01, 7.3D-04, -1.3D-03, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957954 1 Dy fxzz 70 -0.869460 1 Dy fyzz
64 -0.644363 1 Dy fxxz 65 0.637439 1 Dy fxyy
62 -0.531966 1 Dy fxxx 77 0.438030 1 Dy fxzz
80 -0.397018 1 Dy fyzz 74 -0.294615 1 Dy fxxz
75 0.291688 1 Dy fxyy 87 0.282068 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.283587D-01
MO Center= -4.2D-01, -1.4D-05, -1.2D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.764907 1 Dy fxyz 65 -1.047043 1 Dy fxyy
67 0.947457 1 Dy fxzz 76 0.808389 1 Dy fxyz
86 0.519577 1 Dy fxyz 75 -0.479667 1 Dy fxyy
77 0.433899 1 Dy fxzz 85 -0.308519 1 Dy fxyy
87 0.278623 1 Dy fxzz 64 0.206493 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.512862D-01
MO Center= 1.6D+00, 1.8D-04, -8.5D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.513591 2 Cl px 50 -0.462556 1 Dy dxx
9 -0.343316 1 Dy s 123 -0.329003 2 Cl px
139 0.259290 2 Cl px 133 0.247996 2 Cl px
53 0.185775 1 Dy dyy 55 0.184362 1 Dy dzz
8 0.169141 1 Dy s 102 0.138590 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.212032D-01
MO Center= 1.7D+00, -2.1D-04, -1.6D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.421917 2 Cl pz 52 0.416321 1 Dy dxz
137 -0.342103 2 Cl py 51 -0.337717 1 Dy dxy
125 -0.257855 2 Cl pz 141 0.255923 2 Cl pz
124 0.209071 2 Cl py 140 -0.207458 2 Cl py
135 0.191640 2 Cl pz 109 -0.156155 1 Dy gxyyz
Vector 29 Occ=1.000000D+00 E=-5.210806D-01
MO Center= 1.7D+00, 2.4D-04, 1.6D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.422051 2 Cl py 51 0.416223 1 Dy dxy
138 0.342188 2 Cl pz 52 0.337302 1 Dy dxz
124 -0.257915 2 Cl py 140 0.255774 2 Cl py
125 -0.209116 2 Cl pz 141 0.207427 2 Cl pz
134 0.191693 2 Cl py 110 -0.156170 1 Dy gxyzz
Vector 30 Occ=1.000000D+00 E=-3.829888D-01
MO Center= -5.4D-01, 1.3D-03, -8.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.501901 1 Dy s 50 -0.603288 1 Dy dxx
8 -0.399111 1 Dy s 56 -0.371001 1 Dy dxx
53 0.346603 1 Dy dyy 55 0.321071 1 Dy dzz
114 -0.246746 1 Dy gyyzz 5 0.216698 1 Dy s
102 0.167862 1 Dy gxxxx 4 -0.165606 1 Dy s
Vector 31 Occ=0.000000D+00 E=-3.077817D-01
MO Center= -4.2D-01, -2.7D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.410549 1 Dy dyz 55 -0.641222 1 Dy dzz
53 0.636129 1 Dy dyy 60 0.457079 1 Dy dyz
106 -0.429469 1 Dy gxxyz 113 -0.402536 1 Dy gyyyz
115 -0.404330 1 Dy gyzzz 36 -0.292323 1 Dy dyz
59 0.210067 1 Dy dyy 61 -0.203852 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.034129D-01
MO Center= -4.2D-01, 3.8D-04, -4.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.274917 1 Dy dyz 53 -0.704599 1 Dy dyy
55 0.704179 1 Dy dzz 60 0.424437 1 Dy dyz
106 -0.389720 1 Dy gxxyz 113 -0.365710 1 Dy gyyyz
115 -0.365453 1 Dy gyzzz 36 -0.261878 1 Dy dyz
61 0.235471 1 Dy dzz 59 -0.233531 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.811640D-01
MO Center= -5.4D-01, -4.2D-03, -1.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.749104 1 Dy dxy 57 0.631740 1 Dy dxy
103 -0.509117 1 Dy gxxxy 108 -0.494627 1 Dy gxyyy
110 -0.495110 1 Dy gxyzz 33 -0.365460 1 Dy dxy
52 0.292295 1 Dy dxz 45 0.212657 1 Dy dxy
140 -0.203073 2 Cl py 27 -0.175404 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.809630D-01
MO Center= -5.4D-01, 6.6D-03, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.746310 1 Dy dxz 58 0.631020 1 Dy dxz
104 -0.507577 1 Dy gxxxz 109 -0.494105 1 Dy gxyyz
111 -0.493996 1 Dy gxzzz 34 -0.364767 1 Dy dxz
51 -0.291138 1 Dy dxy 46 0.212149 1 Dy dxz
141 -0.203002 2 Cl pz 28 -0.173805 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.601197D-01
MO Center= -1.2D+00, 1.1D-03, -3.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.760235 1 Dy dxx 9 0.432923 1 Dy s
26 -0.336038 1 Dy px 56 0.322606 1 Dy dxx
55 -0.303654 1 Dy dzz 53 -0.296030 1 Dy dyy
122 -0.263703 2 Cl s 20 0.253401 1 Dy px
139 0.211583 2 Cl px 29 -0.210030 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.020807D-01
MO Center= -2.7D-01, -6.6D-04, -4.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.609835 1 Dy py 51 0.501402 1 Dy dxy
30 0.467746 1 Dy py 28 0.356927 1 Dy pz
52 0.294150 1 Dy dxz 31 0.273661 1 Dy pz
21 -0.190299 1 Dy py 140 -0.151450 2 Cl py
103 -0.140276 1 Dy gxxxy 137 -0.140339 2 Cl py
Vector 37 Occ=0.000000D+00 E=-2.015135D-01
MO Center= -2.7D-01, -1.2D-03, 5.0D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.607890 1 Dy pz 52 0.497541 1 Dy dxz
31 0.471073 1 Dy pz 27 -0.355809 1 Dy py
51 -0.290569 1 Dy dxy 30 -0.275829 1 Dy py
22 -0.189772 1 Dy pz 141 -0.150552 2 Cl pz
138 -0.140030 2 Cl pz 104 -0.139263 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.206068D-01
MO Center= 1.2D+00, 8.1D-05, 6.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.182593 1 Dy px 10 1.173621 1 Dy s
129 -0.747893 2 Cl s 122 -0.613187 2 Cl s
50 0.529927 1 Dy dxx 9 -0.464620 1 Dy s
56 0.434683 1 Dy dxx 26 0.345929 1 Dy px
130 0.292546 2 Cl px 139 0.198713 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.339286D-02
MO Center= -2.0D+00, 6.3D-04, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.129456 1 Dy s 10 -1.913794 1 Dy s
29 0.713370 1 Dy px 122 -0.543422 2 Cl s
53 -0.372653 1 Dy dyy 55 -0.371659 1 Dy dzz
129 -0.296788 2 Cl s 59 -0.277010 1 Dy dyy
61 -0.277801 1 Dy dzz 114 0.243193 1 Dy gyyzz
Vector 40 Occ=0.000000D+00 E=-4.288161D-02
MO Center= 2.1D+00, 5.0D-03, -7.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.184091 2 Cl pz 131 -0.814911 2 Cl py
28 -0.680501 1 Dy pz 52 -0.564476 1 Dy dxz
27 0.469246 1 Dy py 141 -0.418257 2 Cl pz
51 0.388450 1 Dy dxy 140 0.287892 2 Cl py
109 0.246782 1 Dy gxyyz 111 0.246397 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.278981D-02
MO Center= 2.0D+00, -4.4D-03, -2.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.176971 2 Cl py 132 0.810885 2 Cl pz
27 -0.692077 1 Dy py 51 -0.558746 1 Dy dxy
28 -0.475872 1 Dy pz 140 -0.415502 2 Cl py
52 -0.384980 1 Dy dxz 141 -0.286221 2 Cl pz
108 0.243554 1 Dy gxyyy 110 0.244026 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.649403D-02
MO Center= 1.5D+00, 1.9D-03, -8.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.665327 2 Cl s 29 -1.776402 1 Dy px
10 -1.604501 1 Dy s 122 -1.458436 2 Cl s
9 -0.788285 1 Dy s 139 -0.631912 2 Cl px
53 0.409793 1 Dy dyy 55 0.406887 1 Dy dzz
50 -0.402326 1 Dy dxx 114 -0.307048 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.749723D-02
MO Center= -8.9D-01, 4.3D-03, 2.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.556302 1 Dy py 30 -1.548908 1 Dy py
28 0.903237 1 Dy pz 31 -0.899428 1 Dy pz
131 0.860561 2 Cl py 51 -0.599684 1 Dy dxy
132 0.500323 2 Cl pz 93 -0.395552 1 Dy fxxy
140 -0.378144 2 Cl py 24 0.366255 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.729832D-02
MO Center= -8.9D-01, -7.3D-03, 1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.565805 1 Dy pz 31 -1.548871 1 Dy pz
27 -0.909683 1 Dy py 30 0.899361 1 Dy py
132 0.850644 2 Cl pz 52 -0.593680 1 Dy dxz
131 -0.493322 2 Cl py 94 -0.397860 1 Dy fxxz
141 -0.374708 2 Cl pz 25 0.369561 1 Dy pz
Vector 45 Occ=0.000000D+00 E=-1.514366D-02
MO Center= 2.1D+00, -3.5D-04, -2.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.396313 2 Cl s 130 -2.629520 2 Cl px
122 -2.537745 2 Cl s 10 -1.674978 1 Dy s
29 -1.586635 1 Dy px 9 -0.980008 1 Dy s
121 0.488331 2 Cl s 59 -0.465624 1 Dy dyy
61 -0.465542 1 Dy dzz 151 0.450209 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.415498D-02
MO Center= -3.5D-01, -4.7D-04, -1.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.669300 1 Dy dyz 53 1.764732 1 Dy dyy
106 -1.759609 1 Dy gxxyz 113 -1.737185 1 Dy gyyyz
115 -1.738288 1 Dy gyzzz 60 -1.539061 1 Dy dyz
55 -1.520005 1 Dy dzz 112 -0.825238 1 Dy gyyyy
107 0.818177 1 Dy gxxzz 105 -0.757083 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.608231D-02
MO Center= 1.3D-01, 1.3D-03, 6.4D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.467684 1 Dy px 9 2.347392 1 Dy s
55 -1.574980 1 Dy dzz 29 -1.217454 1 Dy px
50 1.100944 1 Dy dxx 139 0.746787 2 Cl px
122 -0.689070 2 Cl s 116 0.676457 1 Dy gzzzz
10 -0.636112 1 Dy s 114 0.629455 1 Dy gyyzz
Vector 48 Occ=0.000000D+00 E= 3.645586D-02
MO Center= -3.1D-01, -8.6D-04, -1.0D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.378557 1 Dy dyz 53 -1.971365 1 Dy dyy
106 -1.621126 1 Dy gxxyz 113 -1.600398 1 Dy gyyyz
115 -1.600125 1 Dy gyzzz 55 1.492018 1 Dy dzz
60 -1.398971 1 Dy dyz 112 0.913197 1 Dy gyyyy
107 -0.889973 1 Dy gxxzz 105 0.771857 1 Dy gxxyy
Vector 49 Occ=0.000000D+00 E= 9.085267D-02
MO Center= -5.1D-02, 4.2D-03, 1.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.900361 1 Dy dxy 57 -2.609332 1 Dy dxy
103 -2.331010 1 Dy gxxxy 108 -2.315711 1 Dy gxyyy
110 -2.314300 1 Dy gxyzz 52 -0.969317 1 Dy dxz
131 0.759882 2 Cl py 30 -0.646643 1 Dy py
45 -0.587991 1 Dy dxy 58 0.515798 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.094244D-02
MO Center= -5.2D-02, -4.3D-03, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.903045 1 Dy dxz 58 -2.609352 1 Dy dxz
104 -2.332364 1 Dy gxxxz 109 -2.315759 1 Dy gxyyz
111 -2.316990 1 Dy gxzzz 51 0.968591 1 Dy dxy
132 0.759461 2 Cl pz 31 -0.646293 1 Dy pz
46 -0.588689 1 Dy dxz 57 -0.515816 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.374809D-01
MO Center= -2.2D-01, -1.6D-04, 5.3D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.244149 2 Cl s 26 -3.896848 1 Dy px
9 -3.801008 1 Dy s 122 2.827581 2 Cl s
56 -2.762043 1 Dy dxx 10 -2.190939 1 Dy s
29 -2.027930 1 Dy px 139 -1.773625 2 Cl px
53 -1.689908 1 Dy dyy 55 -1.695152 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.111434D-01
MO Center= -5.2D-03, 2.4D-04, 4.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.218869 1 Dy s 56 -5.213858 1 Dy dxx
129 4.082855 2 Cl s 59 -3.882134 1 Dy dyy
61 -3.881545 1 Dy dzz 26 -2.173672 1 Dy px
130 -1.973142 2 Cl px 8 -1.468139 1 Dy s
29 -1.141040 1 Dy px 53 -1.064524 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.502503D-01
MO Center= 1.6D+00, -4.2D-04, 4.7D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.214985 2 Cl s 9 -3.367407 1 Dy s
139 -2.838230 2 Cl px 130 1.681049 2 Cl px
53 1.570883 1 Dy dyy 55 1.567789 1 Dy dzz
121 -1.337177 2 Cl s 50 1.307924 1 Dy dxx
114 -1.234840 1 Dy gyyzz 92 -1.141148 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.577976D-01
MO Center= 1.4D+00, 1.0D-03, 4.9D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.440179 1 Dy fxxy 149 -1.149444 2 Cl dxy
51 1.007269 1 Dy dxy 131 0.737251 2 Cl py
108 -0.668231 1 Dy gxyyy 110 -0.668406 1 Dy gxyzz
27 -0.617904 1 Dy py 140 -0.581622 2 Cl py
103 -0.553990 1 Dy gxxxy 57 -0.547385 1 Dy dxy
Vector 55 Occ=0.000000D+00 E= 2.578448D-01
MO Center= 1.4D+00, -2.3D-04, -3.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.440276 1 Dy fxxz 150 -1.149343 2 Cl dxz
52 1.007685 1 Dy dxz 132 0.738046 2 Cl pz
109 -0.668890 1 Dy gxyyz 111 -0.668548 1 Dy gxzzz
28 -0.618929 1 Dy pz 141 -0.582865 2 Cl pz
104 -0.554161 1 Dy gxxxz 58 -0.547423 1 Dy dxz
Vector 56 Occ=0.000000D+00 E= 2.643896D-01
MO Center= 1.6D+00, -1.0D-04, -3.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.049528 2 Cl dyz 96 0.926720 1 Dy fxyz
54 0.494245 1 Dy dyz 151 0.468546 2 Cl dyy
153 -0.469016 2 Cl dzz 95 0.413184 1 Dy fxyy
97 -0.414695 1 Dy fxzz 60 -0.296428 1 Dy dyz
113 -0.266746 1 Dy gyyyz 115 -0.266622 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.647712D-01
MO Center= 1.6D+00, -2.6D-04, -4.7D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.939265 2 Cl dyz 96 0.816991 1 Dy fxyz
151 -0.525916 2 Cl dyy 153 0.525530 2 Cl dzz
95 -0.457627 1 Dy fxyy 97 0.456883 1 Dy fxzz
54 0.448806 1 Dy dyz 60 -0.266429 1 Dy dyz
55 0.251941 1 Dy dzz 53 -0.250257 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205793D-01
MO Center= 1.8D+00, 2.0D-03, -2.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.898261 2 Cl pz 140 -1.377941 2 Cl py
132 -1.245110 2 Cl pz 131 0.903907 2 Cl py
138 -0.850465 2 Cl pz 137 0.617354 2 Cl py
52 -0.393471 1 Dy dxz 31 0.364362 1 Dy pz
51 0.285465 1 Dy dxy 30 -0.264333 1 Dy py
Vector 59 Occ=0.000000D+00 E= 3.207249D-01
MO Center= 1.8D+00, -1.2D-03, -4.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.898209 2 Cl py 141 1.377753 2 Cl pz
131 -1.245565 2 Cl py 132 -0.903967 2 Cl pz
137 -0.850544 2 Cl py 138 -0.617335 2 Cl pz
51 -0.395700 1 Dy dxy 30 0.363309 1 Dy py
52 -0.287360 1 Dy dxz 31 0.263853 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.612033D-01
MO Center= 2.1D+00, -1.1D-03, 4.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.958211 2 Cl s 129 -4.720332 2 Cl s
121 -3.057112 2 Cl s 9 2.345667 1 Dy s
148 -2.221945 2 Cl dxx 151 -1.631559 2 Cl dyy
153 -1.631796 2 Cl dzz 26 1.561525 1 Dy px
10 1.307413 1 Dy s 139 1.238736 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.364891D-01
MO Center= -4.5D-01, -1.7D-03, -8.4D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.696617 1 Dy py 98 -2.954039 1 Dy fyyy
100 -2.948748 1 Dy fyzz 27 2.920031 1 Dy py
93 -2.707229 1 Dy fxxy 25 2.221339 1 Dy pz
83 -1.973665 1 Dy fxxy 88 -1.956110 1 Dy fyyy
90 -1.957044 1 Dy fyzz 99 -1.883282 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.371974D-01
MO Center= -4.5D-01, 2.1D-03, -3.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.703973 1 Dy pz 101 -2.962812 1 Dy fzzz
99 -2.935838 1 Dy fyyz 28 2.919603 1 Dy pz
94 -2.711756 1 Dy fxxz 24 -2.224335 1 Dy py
84 -1.976298 1 Dy fxxz 89 -1.961448 1 Dy fyyz
91 -1.958538 1 Dy fzzz 22 1.835176 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.414984D-01
MO Center= -4.2D-01, 1.8D-04, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.386512 1 Dy fyyz 101 -0.863408 1 Dy fzzz
69 -0.489751 1 Dy fyyz 89 -0.252071 1 Dy fyyz
100 -0.240638 1 Dy fyzz 24 0.183949 1 Dy py
71 0.162263 1 Dy fzzz 27 0.142174 1 Dy py
93 -0.138107 1 Dy fxxy 98 -0.114138 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.419938D-01
MO Center= -4.2D-01, 5.8D-05, -3.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.486601 1 Dy fyzz 98 -0.766026 1 Dy fyyy
70 -0.489869 1 Dy fyzz 90 -0.188651 1 Dy fyzz
68 0.164155 1 Dy fyyy 101 -0.112029 1 Dy fzzz
88 0.104813 1 Dy fyyy 25 0.100985 1 Dy pz
122 -0.089501 2 Cl s 28 0.078200 1 Dy pz
Vector 65 Occ=0.000000D+00 E= 4.652807D-01
MO Center= 4.1D-01, -4.7D-04, 2.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.562367 2 Cl s 9 -7.784128 1 Dy s
26 -4.829880 1 Dy px 121 -3.565766 2 Cl s
23 -2.898836 1 Dy px 92 2.567403 1 Dy fxxx
139 -2.498475 2 Cl px 97 2.316340 1 Dy fxzz
95 2.298943 1 Dy fxyy 153 -2.049432 2 Cl dzz
Vector 66 Occ=0.000000D+00 E= 4.836196D-01
MO Center= -1.5D-01, 2.7D-05, -4.3D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.831372 1 Dy fxyz 95 1.291529 1 Dy fxyy
97 -1.235302 1 Dy fxzz 66 -0.567132 1 Dy fxyz
152 -0.438716 2 Cl dyz 54 -0.264115 1 Dy dyz
67 0.254018 1 Dy fxzz 65 -0.252119 1 Dy fxyy
86 -0.227307 1 Dy fxyz 151 -0.215202 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.866638D-01
MO Center= -1.6D-01, -1.9D-05, -6.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.534378 1 Dy fxyz 97 1.426662 1 Dy fxzz
95 -1.413196 1 Dy fxyy 66 -0.514661 1 Dy fxyz
152 -0.387296 2 Cl dyz 65 0.288590 1 Dy fxyy
67 -0.288114 1 Dy fxzz 54 -0.234344 1 Dy dyz
153 -0.221435 2 Cl dzz 86 -0.215234 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.155487D-01
MO Center= 6.6D-01, 3.6D-05, 8.5D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.060499 1 Dy s 56 -5.625311 1 Dy dxx
59 -4.376763 1 Dy dyy 61 -4.376133 1 Dy dzz
53 -4.054532 1 Dy dyy 55 -4.059133 1 Dy dzz
95 3.755295 1 Dy fxyy 97 3.757774 1 Dy fxzz
26 -3.663072 1 Dy px 23 -3.422250 1 Dy px
Vector 69 Occ=0.000000D+00 E= 6.509603D-01
MO Center= 9.1D-02, -5.2D-04, 6.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.566456 1 Dy dxy 93 -2.433167 1 Dy fxxy
108 -1.745271 1 Dy gxyyy 110 -1.745024 1 Dy gxyzz
103 -1.299093 1 Dy gxxxy 149 -1.030225 2 Cl dxy
57 -0.997397 1 Dy dxy 45 -0.769207 1 Dy dxy
140 0.766708 2 Cl py 52 0.676537 1 Dy dxz
Vector 70 Occ=0.000000D+00 E= 6.511454D-01
MO Center= 9.1D-02, 4.1D-04, 3.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.564613 1 Dy dxz 94 -2.432030 1 Dy fxxz
109 -1.743805 1 Dy gxyyz 111 -1.744182 1 Dy gxzzz
104 -1.298067 1 Dy gxxxz 150 -1.029840 2 Cl dxz
58 -0.996999 1 Dy dxz 46 -0.768642 1 Dy dxz
141 0.766563 2 Cl pz 51 -0.675600 1 Dy dxy
Vector 71 Occ=0.000000D+00 E= 7.924895D-01
MO Center= -1.9D-01, 1.7D-05, -4.1D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.944148 1 Dy s 122 -7.149917 2 Cl s
50 -3.985183 1 Dy dxx 26 2.696315 1 Dy px
59 -2.574615 1 Dy dyy 61 -2.573052 1 Dy dzz
121 2.419296 2 Cl s 139 2.398784 2 Cl px
129 -2.337730 2 Cl s 102 2.092500 1 Dy gxxxx
Vector 72 Occ=0.000000D+00 E= 9.206606D-01
MO Center= -5.3D-01, 1.4D-04, -2.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 71.343440 1 Dy s 53 -20.938960 1 Dy dyy
55 -20.913212 1 Dy dzz 56 -20.239762 1 Dy dxx
59 -20.037926 1 Dy dyy 61 -20.040100 1 Dy dzz
50 -18.819768 1 Dy dxx 114 11.045803 1 Dy gyyzz
105 9.976937 1 Dy gxxyy 107 9.961094 1 Dy gxxzz
Vector 73 Occ=0.000000D+00 E= 1.042546D+00
MO Center= -4.1D-01, -7.5D-05, 4.8D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.444186 1 Dy dyz 106 -10.541673 1 Dy gxxyz
113 -10.524178 1 Dy gyyyz 115 -10.522511 1 Dy gyzzz
55 -7.959037 1 Dy dzz 53 7.883744 1 Dy dyy
48 -5.042736 1 Dy dyz 107 4.809943 1 Dy gxxzz
105 -4.763840 1 Dy gxxyy 112 -4.771113 1 Dy gyyyy
Vector 74 Occ=0.000000D+00 E= 1.047862D+00
MO Center= -4.1D-01, -1.6D-05, -5.5D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.898729 1 Dy dyz 106 -9.612779 1 Dy gxxyz
113 -9.599301 1 Dy gyyyz 115 -9.598756 1 Dy gyzzz
53 -8.760887 1 Dy dyy 55 8.745596 1 Dy dzz
105 5.297944 1 Dy gxxyy 107 -5.286735 1 Dy gxxzz
112 5.285761 1 Dy gyyyy 116 -5.284020 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.159415D+00
MO Center= -3.1D-01, 1.7D-04, 2.0D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.905799 1 Dy dxy 103 -14.644894 1 Dy gxxxy
108 -14.009454 1 Dy gxyyy 110 -14.008474 1 Dy gxyzz
45 -6.915865 1 Dy dxy 52 4.067307 1 Dy dxz
104 -2.491645 1 Dy gxxxz 109 -2.393006 1 Dy gxyyz
111 -2.380418 1 Dy gxzzz 57 -2.108014 1 Dy dxy
Vector 76 Occ=0.000000D+00 E= 1.159760D+00
MO Center= -3.1D-01, -3.4D-04, -2.1D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 23.908719 1 Dy dxz 104 -14.647183 1 Dy gxxxz
109 -14.011349 1 Dy gxyyz 111 -14.011844 1 Dy gxzzz
46 -6.916419 1 Dy dxz 51 -4.065227 1 Dy dxy
103 2.490499 1 Dy gxxxy 110 2.392954 1 Dy gxyzz
108 2.378849 1 Dy gxyyy 58 -2.107773 1 Dy dxz
Vector 77 Occ=0.000000D+00 E= 1.293731D+00
MO Center= -8.3D-02, 5.1D-05, 2.9D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 20.607490 1 Dy s 53 -14.423677 1 Dy dyy
55 -14.443026 1 Dy dzz 114 12.782831 1 Dy gyyzz
56 -6.488194 1 Dy dxx 112 6.387025 1 Dy gyyyy
116 6.398687 1 Dy gzzzz 59 -5.125101 1 Dy dyy
61 -5.123810 1 Dy dzz 122 -4.278241 2 Cl s
Vector 78 Occ=0.000000D+00 E= 1.476841D+00
MO Center= -4.1D-01, -1.2D-05, 5.7D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.650393 1 Dy gyyyz 115 -2.604504 1 Dy gyzzz
114 2.020335 1 Dy gyyzz 116 -0.352380 1 Dy gzzzz
112 -0.333990 1 Dy gyyyy 110 0.175755 1 Dy gxyzz
106 -0.155244 1 Dy gxxyz 25 -0.090059 1 Dy pz
107 0.066178 1 Dy gxxzz 9 0.059455 1 Dy s
Vector 79 Occ=0.000000D+00 E= 1.476848D+00
MO Center= -4.1D-01, -9.8D-06, 5.6D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.902996 1 Dy gyyzz 115 1.367936 1 Dy gyzzz
113 -1.339495 1 Dy gyyyz 112 -0.685701 1 Dy gyyyy
116 -0.667671 1 Dy gzzzz 9 -0.180176 1 Dy s
109 -0.154245 1 Dy gxyyz 50 0.105528 1 Dy dxx
107 -0.093605 1 Dy gxxzz 24 0.092238 1 Dy py
Vector 80 Occ=0.000000D+00 E= 1.489716D+00
MO Center= -3.9D-01, -6.5D-04, -4.1D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.560600 1 Dy gxyyz 110 1.976705 1 Dy gxyzz
111 -1.826195 1 Dy gxzzz 106 -1.160342 1 Dy gxxyz
105 -1.087353 1 Dy gxxyy 9 -0.827115 1 Dy s
107 0.824911 1 Dy gxxzz 108 -0.636847 1 Dy gxyyy
122 0.638008 2 Cl s 50 0.405706 1 Dy dxx
Vector 81 Occ=0.000000D+00 E= 1.489885D+00
MO Center= -3.7D-01, 1.1D-03, -3.3D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.443614 1 Dy gxyzz 109 -2.404591 1 Dy gxyyz
108 -1.849585 1 Dy gxyyy 9 -1.759665 1 Dy s
106 -1.754453 1 Dy gxxyz 122 1.345364 2 Cl s
50 0.862921 1 Dy dxx 111 0.796263 1 Dy gxzzz
55 0.556816 1 Dy dzz 53 0.551367 1 Dy dyy
Vector 82 Occ=0.000000D+00 E= 1.491266D+00
MO Center= -5.4D-02, 1.2D-03, 1.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.003635 1 Dy s 122 -4.753021 2 Cl s
106 -4.035280 1 Dy gxxyz 50 -3.048205 1 Dy dxx
107 2.719661 1 Dy gxxzz 23 1.901218 1 Dy px
53 -1.848336 1 Dy dyy 55 -1.746513 1 Dy dzz
59 -1.626043 1 Dy dyy 61 -1.624936 1 Dy dzz
Vector 83 Occ=0.000000D+00 E= 1.491531D+00
MO Center= 5.8D-01, -1.6D-03, 2.0D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.345748 1 Dy s 122 -8.304724 2 Cl s
50 -5.274108 1 Dy dxx 23 3.369883 1 Dy px
55 -3.103949 1 Dy dzz 53 -3.049896 1 Dy dyy
59 -2.800609 1 Dy dyy 61 -2.801200 1 Dy dzz
153 2.798059 2 Cl dzz 151 2.783912 2 Cl dyy
Vector 84 Occ=0.000000D+00 E= 1.493103D+00
MO Center= -3.6D-01, -1.7D-04, 1.4D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.300298 1 Dy gxxyz 105 -2.391783 1 Dy gxxyy
107 2.399212 1 Dy gxxzz 109 -0.922139 1 Dy gxyyz
113 -0.823145 1 Dy gyyyz 115 -0.779415 1 Dy gyzzz
110 0.721861 1 Dy gxyzz 116 -0.451285 1 Dy gzzzz
112 0.440519 1 Dy gyyyy 111 0.336085 1 Dy gxzzz
Vector 85 Occ=0.000000D+00 E= 1.535605D+00
MO Center= -1.4D-01, -1.1D-04, 7.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.136416 1 Dy py 108 -2.971903 1 Dy gxyyy
110 -2.969893 1 Dy gxyzz 103 2.195261 1 Dy gxxxy
51 1.417759 1 Dy dxy 88 -1.402068 1 Dy fyyy
90 -1.401781 1 Dy fyzz 98 -1.388583 1 Dy fyyy
100 -1.388788 1 Dy fyzz 93 -1.154890 1 Dy fxxy
Vector 86 Occ=0.000000D+00 E= 1.535672D+00
MO Center= -1.3D-01, -6.4D-05, 1.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.108762 1 Dy pz 111 -2.979623 1 Dy gxzzz
109 -2.950709 1 Dy gxyyz 104 2.197109 1 Dy gxxxz
52 1.417579 1 Dy dxz 89 -1.390992 1 Dy fyyz
91 -1.390455 1 Dy fzzz 99 -1.376537 1 Dy fyyz
101 -1.377029 1 Dy fzzz 94 -1.142728 1 Dy fxxz
Vector 87 Occ=0.000000D+00 E= 1.570519D+00
MO Center= -6.0D-01, -3.0D-03, 2.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 29.200801 1 Dy s 50 -13.766278 1 Dy dxx
53 -11.783353 1 Dy dyy 55 -11.774065 1 Dy dzz
23 -11.357218 1 Dy px 105 9.165164 1 Dy gxxyy
107 9.157958 1 Dy gxxzz 56 -8.163606 1 Dy dxx
59 -7.993691 1 Dy dyy 61 -7.994198 1 Dy dzz
Vector 88 Occ=0.000000D+00 E= 1.592235D+00
MO Center= -3.9D-01, -8.3D-03, -3.8D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.515797 1 Dy py 25 6.586386 1 Dy pz
93 -4.898558 1 Dy fxxy 83 -4.846441 1 Dy fxxy
98 -4.837446 1 Dy fyyy 100 -4.838468 1 Dy fyzz
88 -4.763193 1 Dy fyyy 90 -4.761533 1 Dy fyzz
94 -2.801911 1 Dy fxxz 84 -2.771731 1 Dy fxxz
Vector 89 Occ=0.000000D+00 E= 1.593299D+00
MO Center= -3.9D-01, 1.2D-02, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.517412 1 Dy pz 24 -6.601193 1 Dy py
94 -4.896927 1 Dy fxxz 84 -4.847949 1 Dy fxxz
99 -4.838352 1 Dy fyyz 101 -4.837167 1 Dy fzzz
89 -4.763462 1 Dy fyyz 91 -4.765375 1 Dy fzzz
93 2.806448 1 Dy fxxy 83 2.778775 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.677340D+00
MO Center= 5.4D-01, -4.3D-04, 1.1D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 46.564134 1 Dy s 50 -18.481660 1 Dy dxx
53 -18.519254 1 Dy dyy 55 -18.510035 1 Dy dzz
114 12.921568 1 Dy gyyzz 59 -12.351729 1 Dy dyy
61 -12.352231 1 Dy dzz 56 -12.249943 1 Dy dxx
105 10.618422 1 Dy gxxyy 107 10.611062 1 Dy gxxzz
Vector 91 Occ=0.000000D+00 E= 1.907160D+00
MO Center= 3.5D-01, -9.0D-05, 2.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 33.450892 1 Dy s 50 -16.638070 1 Dy dxx
53 -12.988299 1 Dy dyy 55 -12.956640 1 Dy dzz
105 10.967522 1 Dy gxxyy 107 10.946729 1 Dy gxxzz
59 -8.838411 1 Dy dyy 61 -8.839987 1 Dy dzz
114 8.272101 1 Dy gyyzz 56 -8.100557 1 Dy dxx
Vector 92 Occ=0.000000D+00 E= 2.109478D+00
MO Center= 1.7D+00, -2.8D-04, -2.6D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.137124 1 Dy dxy 137 -1.968608 2 Cl py
108 -1.872680 1 Dy gxyyy 110 -1.872320 1 Dy gxyzz
134 1.802178 2 Cl py 140 1.251985 2 Cl py
83 1.036022 1 Dy fxxy 103 -0.717892 1 Dy gxxxy
124 -0.702309 2 Cl py 24 -0.677806 1 Dy py
Vector 93 Occ=0.000000D+00 E= 2.109530D+00
MO Center= 1.7D+00, 5.4D-04, -2.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.130654 1 Dy dxz 138 -1.969312 2 Cl pz
109 -1.867841 1 Dy gxyyz 111 -1.868743 1 Dy gxzzz
135 1.802780 2 Cl pz 141 1.252184 2 Cl pz
84 1.032244 1 Dy fxxz 104 -0.713264 1 Dy gxxxz
125 -0.702533 2 Cl pz 25 -0.678343 1 Dy pz
Vector 94 Occ=0.000000D+00 E= 2.134556D+00
MO Center= 7.9D-01, -8.5D-04, 5.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.586654 1 Dy fxyz 96 -1.222341 1 Dy fxyz
85 1.158114 1 Dy fxyy 87 -1.157293 1 Dy fxzz
146 1.016094 2 Cl dyz 54 0.893348 1 Dy dyz
66 -0.817215 1 Dy fxyz 113 -0.700567 1 Dy gyyyz
115 -0.700914 1 Dy gyzzz 152 -0.611775 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.140354D+00
MO Center= 9.2D-01, 8.9D-05, 4.3D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.169912 1 Dy fxyz 85 -1.211184 1 Dy fxyy
87 1.211860 1 Dy fxzz 96 -1.003279 1 Dy fxyz
146 0.958853 2 Cl dyz 54 0.806505 1 Dy dyz
66 -0.690118 1 Dy fxyz 113 -0.636910 1 Dy gyyyz
115 -0.636863 1 Dy gyzzz 152 -0.583676 2 Cl dyz
Vector 96 Occ=0.000000D+00 E= 2.174433D+00
MO Center= -4.1D-01, 2.9D-04, -4.6D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.116931 1 Dy fyyz 99 -1.654987 1 Dy fyyz
91 -1.034265 1 Dy fzzz 69 -0.964614 1 Dy fyyz
79 -0.555739 1 Dy fyyz 101 0.545179 1 Dy fzzz
71 0.318973 1 Dy fzzz 51 -0.261364 1 Dy dxy
81 0.183387 1 Dy fzzz 103 0.178944 1 Dy gxxxy
Vector 97 Occ=0.000000D+00 E= 2.176378D+00
MO Center= -4.1D-01, 9.9D-05, -1.8D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.109849 1 Dy fyzz 100 -1.648658 1 Dy fyzz
88 -1.044852 1 Dy fyyy 70 -0.962456 1 Dy fyzz
80 -0.555728 1 Dy fyzz 98 0.552062 1 Dy fyyy
68 0.322993 1 Dy fyyy 50 -0.270890 1 Dy dxx
114 -0.223884 1 Dy gyyzz 78 0.186177 1 Dy fyyy
Vector 98 Occ=0.000000D+00 E= 2.201985D+00
MO Center= -3.8D-01, 8.8D-04, -2.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.700085 1 Dy dyz 106 -12.122288 1 Dy gxxyz
113 -12.081725 1 Dy gyyyz 115 -12.080528 1 Dy gyzzz
53 8.022797 1 Dy dyy 55 -8.022418 1 Dy dzz
107 5.618715 1 Dy gxxzz 112 -5.504516 1 Dy gyyyy
116 5.446810 1 Dy gzzzz 105 -5.371597 1 Dy gxxyy
Vector 99 Occ=0.000000D+00 E= 2.203062D+00
MO Center= 4.5D-01, 4.4D-04, -8.1D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.723100 1 Dy dxy 108 -5.161836 1 Dy gxyyy
110 -5.161766 1 Dy gxyzz 103 -5.055106 1 Dy gxxxy
52 3.409217 1 Dy dxz 109 -2.279198 1 Dy gxyyz
111 -2.278738 1 Dy gxzzz 104 -2.231910 1 Dy gxxxz
83 2.130283 1 Dy fxxy 45 -1.388469 1 Dy dxy
Vector 100 Occ=0.000000D+00 E= 2.203739D+00
MO Center= 4.3D-01, -1.2D-03, 5.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.580461 1 Dy dxz 109 -5.068007 1 Dy gxyyz
111 -5.068080 1 Dy gxzzz 104 -4.957047 1 Dy gxxxz
51 -3.208086 1 Dy dxy 54 -3.019322 1 Dy dyz
108 2.144488 1 Dy gxyyy 110 2.144851 1 Dy gxyzz
84 2.107766 1 Dy fxxz 103 2.097461 1 Dy gxxxy
Vector 101 Occ=0.000000D+00 E= 2.207961D+00
MO Center= -4.1D-01, 2.9D-05, -1.3D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.288651 1 Dy dyz 106 -11.160745 1 Dy gxxyz
113 -11.122036 1 Dy gyyyz 115 -11.122012 1 Dy gyzzz
53 -8.970394 1 Dy dyy 55 8.963061 1 Dy dzz
105 6.183550 1 Dy gxxyy 107 -6.104537 1 Dy gxxzz
112 6.115008 1 Dy gyyyy 116 -6.130049 1 Dy gzzzz
Vector 102 Occ=0.000000D+00 E= 2.242585D+00
MO Center= 7.0D-01, -8.2D-05, -1.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.783967 1 Dy fxyz 96 -1.656742 1 Dy fxyz
85 1.251155 1 Dy fxyy 87 -1.224796 1 Dy fxzz
146 -0.989761 2 Cl dyz 106 -0.888674 1 Dy gxxyz
66 -0.842853 1 Dy fxyz 95 -0.812940 1 Dy fxyy
152 0.713082 2 Cl dyz 97 0.660496 1 Dy fxzz
Vector 103 Occ=0.000000D+00 E= 2.249406D+00
MO Center= 5.7D-01, -3.3D-04, -2.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.596575 1 Dy fxyz 96 -1.523764 1 Dy fxyz
87 1.491780 1 Dy fxzz 85 -1.441615 1 Dy fxyy
97 -1.006403 1 Dy fxzz 50 -0.863593 1 Dy dxx
146 -0.822703 2 Cl dyz 66 -0.790307 1 Dy fxyz
105 0.764181 1 Dy gxxyy 95 0.715051 1 Dy fxyy
Vector 104 Occ=0.000000D+00 E= 2.251101D+00
MO Center= 2.1D-01, -1.2D-04, -9.8D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.143749 1 Dy dxx 102 -7.180294 1 Dy gxxxx
9 -6.821901 1 Dy s 105 -5.304246 1 Dy gxxyy
107 -5.286959 1 Dy gxxzz 114 4.897808 1 Dy gyyzz
122 3.720372 2 Cl s 55 -2.644882 1 Dy dzz
53 -2.596053 1 Dy dyy 116 2.467334 1 Dy gzzzz
Vector 105 Occ=0.000000D+00 E= 2.268160D+00
MO Center= -2.2D-01, -5.5D-05, 1.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.403062 1 Dy dxy 108 -17.222114 1 Dy gxyyy
110 -17.221813 1 Dy gxyzz 103 -17.101390 1 Dy gxxxy
45 -4.329722 1 Dy dxy 57 -1.371327 1 Dy dxy
39 0.995625 1 Dy dxy 33 -0.721431 1 Dy dxy
143 0.510003 2 Cl dxy 83 -0.455305 1 Dy fxxy
Vector 106 Occ=0.000000D+00 E= 2.268403D+00
MO Center= -2.2D-01, -1.5D-05, 1.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 25.376780 1 Dy dxz 109 -17.204987 1 Dy gxyyz
111 -17.204189 1 Dy gxzzz 104 -17.084898 1 Dy gxxxz
46 -4.323843 1 Dy dxz 58 -1.369988 1 Dy dxz
40 0.993948 1 Dy dxz 34 -0.720891 1 Dy dxz
54 -0.514213 1 Dy dyz 144 0.510779 2 Cl dxz
Vector 107 Occ=0.000000D+00 E= 2.324101D+00
MO Center= 7.4D-01, 2.1D-05, 6.3D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 16.706508 1 Dy dxx 9 -10.761287 1 Dy s
102 -9.501505 1 Dy gxxxx 105 -6.128970 1 Dy gxxyy
114 6.137192 1 Dy gyyzz 107 -6.105774 1 Dy gxxzz
122 -4.190018 2 Cl s 8 -3.281420 1 Dy s
59 3.172655 1 Dy dyy 61 3.174078 1 Dy dzz
Vector 108 Occ=0.000000D+00 E= 2.447458D+00
MO Center= 9.8D-01, -2.0D-04, 3.5D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.450708 1 Dy dxy 108 -4.784250 1 Dy gxyyy
110 -4.784554 1 Dy gxyzz 103 -3.112283 1 Dy gxxxy
52 2.194013 1 Dy dxz 93 1.993873 1 Dy fxxy
83 -1.852982 1 Dy fxxy 109 -1.625957 1 Dy gxyyz
111 -1.627601 1 Dy gxzzz 149 1.534197 2 Cl dxy
Vector 109 Occ=0.000000D+00 E= 2.447817D+00
MO Center= 9.8D-01, 3.5D-04, -5.4D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.448344 1 Dy dxz 109 -4.782895 1 Dy gxyyz
111 -4.782576 1 Dy gxzzz 104 -3.111640 1 Dy gxxxz
51 -2.191005 1 Dy dxy 94 1.996766 1 Dy fxxz
84 -1.858063 1 Dy fxxz 108 1.625367 1 Dy gxyyy
110 1.624271 1 Dy gxyzz 150 1.532640 2 Cl dxz
Vector 110 Occ=0.000000D+00 E= 2.578975D+00
MO Center= 7.8D-01, -8.1D-05, 6.2D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 10.183885 1 Dy dxx 9 -8.892606 1 Dy s
102 -5.558868 1 Dy gxxxx 105 -5.013530 1 Dy gxxyy
107 -5.011017 1 Dy gxxzz 23 -2.935394 1 Dy px
114 2.727968 1 Dy gyyzz 85 2.693585 1 Dy fxyy
87 2.696359 1 Dy fxzz 59 2.459478 1 Dy dyy
Vector 111 Occ=0.000000D+00 E= 3.202297D+00
MO Center= 6.8D-01, 6.8D-06, 6.3D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 16.059410 1 Dy dxx 114 13.040062 1 Dy gyyzz
53 -9.808705 1 Dy dyy 55 -9.806358 1 Dy dzz
102 -8.092606 1 Dy gxxxx 9 7.984386 1 Dy s
8 -7.565609 1 Dy s 112 6.520688 1 Dy gyyyy
116 6.518988 1 Dy gzzzz 105 -4.649969 1 Dy gxxyy
Vector 112 Occ=0.000000D+00 E= 3.618018D+00
MO Center= -7.6D-01, -9.6D-05, 1.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 32.450257 1 Dy s 50 -27.157305 1 Dy dxx
105 23.272315 1 Dy gxxyy 107 23.269519 1 Dy gxxzz
53 -16.093215 1 Dy dyy 55 -16.089434 1 Dy dzz
114 16.003016 1 Dy gyyzz 102 14.474877 1 Dy gxxxx
59 -8.457737 1 Dy dyy 61 -8.457861 1 Dy dzz
Vector 113 Occ=0.000000D+00 E= 3.918910D+00
MO Center= -4.1D-01, -2.5D-03, -1.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.604235 1 Dy py 21 13.429816 1 Dy py
83 -11.638789 1 Dy fxxy 88 -11.652225 1 Dy fyyy
90 -11.649507 1 Dy fyzz 25 9.004170 1 Dy pz
22 8.280079 1 Dy pz 84 -7.175643 1 Dy fxxz
89 -7.190142 1 Dy fyyz 91 -7.181615 1 Dy fzzz
Vector 114 Occ=0.000000D+00 E= 3.920689D+00
MO Center= -4.1D-01, 3.5D-03, -5.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.593915 1 Dy pz 22 13.431117 1 Dy pz
84 -11.636867 1 Dy fxxz 89 -11.645044 1 Dy fyyz
91 -11.648277 1 Dy fzzz 24 -9.005320 1 Dy py
21 -8.287817 1 Dy py 83 7.180830 1 Dy fxxy
88 7.186248 1 Dy fyyy 90 7.189849 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.979305D+00
MO Center= 7.6D-02, -1.0D-03, 5.7D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.743911 1 Dy px 20 14.730608 1 Dy px
85 -13.508804 1 Dy fxyy 87 -13.507865 1 Dy fxzz
82 -13.268759 1 Dy fxxx 9 12.891255 1 Dy s
50 -11.003347 1 Dy dxx 105 7.864330 1 Dy gxxyy
107 7.863704 1 Dy gxxzz 92 -6.390444 1 Dy fxxx
Vector 116 Occ=0.000000D+00 E= 4.345111D+00
MO Center= 1.8D+00, -1.4D-05, 9.4D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.926240 2 Cl s 121 6.862598 2 Cl s
23 -5.417514 1 Dy px 20 -4.257801 1 Dy px
148 -4.118195 2 Cl dxx 82 4.018102 1 Dy fxxx
151 -4.006757 2 Cl dyy 153 -4.006756 2 Cl dzz
85 3.884880 1 Dy fxyy 87 3.884561 1 Dy fxzz
Vector 117 Occ=0.000000D+00 E= 6.994640D+00
MO Center= -4.1D-01, -3.5D-06, -5.4D-05, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.733690 1 Dy fyyz 89 -2.590227 1 Dy fyyz
69 -1.979667 1 Dy fyyz 81 -1.218566 1 Dy fzzz
91 0.872074 1 Dy fzzz 99 0.838880 1 Dy fyyz
71 0.649305 1 Dy fzzz 77 0.328195 1 Dy fxzz
75 -0.323352 1 Dy fxyy 101 -0.268486 1 Dy fzzz
Vector 118 Occ=0.000000D+00 E= 6.998454D+00
MO Center= -4.1D-01, 1.2D-04, -2.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.638585 1 Dy fyzz 90 -2.538340 1 Dy fyzz
70 -1.931908 1 Dy fyzz 78 -1.236227 1 Dy fyyy
76 -1.026624 1 Dy fxyz 88 0.868923 1 Dy fyyy
100 0.813185 1 Dy fyzz 86 0.720447 1 Dy fxyz
68 0.656781 1 Dy fyyy 66 0.544071 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.007610D+00
MO Center= -4.1D-01, -9.3D-05, -1.2D-05, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.442622 1 Dy fxyz 86 -3.116008 1 Dy fxyz
66 -2.356186 1 Dy fxyz 75 2.028026 1 Dy fxyy
77 -1.932286 1 Dy fxzz 85 -1.415018 1 Dy fxyy
87 1.362701 1 Dy fxzz 65 -1.073456 1 Dy fxyy
67 1.026941 1 Dy fxzz 96 1.009389 1 Dy fxyz
Vector 120 Occ=0.000000D+00 E= 7.032180D+00
MO Center= -4.1D-01, -5.1D-05, 2.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.044154 1 Dy fxyz 86 -2.831774 1 Dy fxyz
77 2.264678 1 Dy fxzz 75 -2.252474 1 Dy fxyy
66 -2.149034 1 Dy fxyz 85 1.580217 1 Dy fxyy
87 -1.582753 1 Dy fxzz 65 1.197433 1 Dy fxyy
67 -1.202956 1 Dy fxzz 96 0.916733 1 Dy fxyz
Vector 121 Occ=0.000000D+00 E= 7.064840D+00
MO Center= -4.3D-01, 7.9D-04, 1.3D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.558532 1 Dy fxxy 83 -2.657027 1 Dy fxxy
63 -1.877108 1 Dy fxxy 74 1.492098 1 Dy fxxz
84 -1.123065 1 Dy fxxz 93 0.978493 1 Dy fxxy
80 -0.923937 1 Dy fyzz 78 -0.905712 1 Dy fyyy
64 -0.788024 1 Dy fxxz 51 0.740408 1 Dy dxy
Vector 122 Occ=0.000000D+00 E= 7.067650D+00
MO Center= -4.3D-01, -1.4D-03, 3.1D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.557997 1 Dy fxxz 84 -2.642573 1 Dy fxxz
64 -1.875936 1 Dy fxxz 73 -1.509054 1 Dy fxxy
83 1.111396 1 Dy fxxy 94 0.980010 1 Dy fxxz
79 -0.942678 1 Dy fyyz 81 -0.895243 1 Dy fzzz
63 0.794643 1 Dy fxxy 52 0.752995 1 Dy dxz
Vector 123 Occ=0.000000D+00 E= 7.109606D+00
MO Center= -4.1D-01, 7.0D-04, -6.9D-05, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.623400 1 Dy dyz 42 -3.102832 1 Dy dyz
106 -2.871627 1 Dy gxxyz 113 -2.872434 1 Dy gyyyz
115 -2.872438 1 Dy gyzzz 53 1.655089 1 Dy dyy
55 -1.605640 1 Dy dzz 48 1.589400 1 Dy dyz
36 1.529557 1 Dy dyz 41 -1.473250 1 Dy dyy
Vector 124 Occ=0.000000D+00 E= 7.130407D+00
MO Center= -4.2D-01, -5.4D-03, -6.0D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.109898 1 Dy dyz 42 -2.673564 1 Dy dyz
106 -2.465487 1 Dy gxxyz 113 -2.466230 1 Dy gyyyz
115 -2.466203 1 Dy gyzzz 55 1.996046 1 Dy dzz
43 -1.652375 1 Dy dzz 53 -1.606165 1 Dy dyy
116 -1.585388 1 Dy gzzzz 105 1.498633 1 Dy gxxyy
Vector 125 Occ=0.000000D+00 E= 7.134834D+00
MO Center= -5.3D-01, -2.2D-02, -6.8D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.791368 1 Dy dxz 77 1.741564 1 Dy fxzz
75 1.728618 1 Dy fxyy 114 -1.656079 1 Dy gyyzz
40 -1.613679 1 Dy dxz 87 -1.467650 1 Dy fxzz
85 -1.458172 1 Dy fxyy 104 -1.444061 1 Dy gxxxz
109 -1.427612 1 Dy gxyyz 111 -1.427614 1 Dy gxzzz
Vector 126 Occ=0.000000D+00 E= 7.137268D+00
MO Center= -4.1D-01, 5.0D-02, 1.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.415830 1 Dy dxy 39 -3.928242 1 Dy dxy
103 -3.540724 1 Dy gxxxy 108 -3.517860 1 Dy gxyyy
110 -3.518037 1 Dy gxyzz 45 2.043987 1 Dy dxy
33 1.935024 1 Dy dxy 52 1.081759 1 Dy dxz
40 -0.954904 1 Dy dxz 104 -0.864662 1 Dy gxxxz
Vector 127 Occ=0.000000D+00 E= 7.140345D+00
MO Center= -4.2D-01, -2.2D-02, 6.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.196580 1 Dy dxz 40 -3.726379 1 Dy dxz
104 -3.361617 1 Dy gxxxz 109 -3.343201 1 Dy gxyyz
111 -3.343246 1 Dy gxzzz 46 1.936919 1 Dy dxz
34 1.836022 1 Dy dxz 51 -1.474651 1 Dy dxy
39 1.310802 1 Dy dxy 103 1.181735 1 Dy gxxxy
Vector 128 Occ=0.000000D+00 E= 7.277258D+00
MO Center= -3.9D-01, -1.1D-04, 4.1D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.659451 1 Dy s 9 -11.514515 1 Dy s
105 -9.401553 1 Dy gxxyy 107 -9.378966 1 Dy gxxzz
114 -9.015561 1 Dy gyyzz 50 7.001640 1 Dy dxx
53 6.680183 1 Dy dyy 55 6.651808 1 Dy dzz
6 -5.732820 1 Dy s 7 -5.174351 1 Dy s
Vector 129 Occ=0.000000D+00 E= 7.364083D+00
MO Center= -2.7D-01, -1.6D-04, -9.8D-04, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 7.424316 1 Dy dxx 105 -6.946613 1 Dy gxxyy
107 -6.954942 1 Dy gxxzz 9 -6.688997 1 Dy s
8 5.075974 1 Dy s 114 -5.011190 1 Dy gyyzz
53 3.925785 1 Dy dyy 55 3.936211 1 Dy dzz
44 -3.849022 1 Dy dxx 102 -3.767220 1 Dy gxxxx
Vector 130 Occ=0.000000D+00 E= 8.284224D+00
MO Center= -6.3D-01, -1.6D-04, 2.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.195716 1 Dy s 9 -16.569285 1 Dy s
105 -15.197017 1 Dy gxxyy 107 -15.194765 1 Dy gxxzz
6 -14.394981 1 Dy s 114 -13.907043 1 Dy gyyzz
50 12.063902 1 Dy dxx 53 9.965528 1 Dy dyy
55 9.962740 1 Dy dzz 20 8.880691 1 Dy px
Vector 131 Occ=0.000000D+00 E= 8.461313D+00
MO Center= -4.1D-01, -3.3D-03, -2.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.773603 1 Dy py 22 19.791318 1 Dy pz
83 -17.280580 1 Dy fxxy 88 -17.298647 1 Dy fyyy
90 -17.294232 1 Dy fyzz 18 -11.968612 1 Dy py
24 11.881763 1 Dy py 84 -10.763513 1 Dy fxxz
89 -10.784407 1 Dy fyyz 91 -10.771156 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.464292D+00
MO Center= -4.1D-01, 4.7D-03, -7.5D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.753395 1 Dy pz 21 -19.798433 1 Dy py
84 -17.270654 1 Dy fxxz 89 -17.280097 1 Dy fyyz
91 -17.285255 1 Dy fzzz 19 -11.957153 1 Dy pz
25 11.870630 1 Dy pz 83 10.768632 1 Dy fxxy
88 10.775081 1 Dy fyyy 90 10.781103 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.552560D+00
MO Center= -1.9D-01, -1.3D-03, 7.2D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.839447 1 Dy px 82 -20.456471 1 Dy fxxx
85 -20.531561 1 Dy fxyy 87 -20.530134 1 Dy fxzz
23 14.927310 1 Dy px 17 -14.056669 1 Dy px
9 7.262071 1 Dy s 50 -5.849716 1 Dy dxx
105 5.719592 1 Dy gxxyy 107 5.719132 1 Dy gxxzz
Vector 134 Occ=0.000000D+00 E= 1.413094D+01
MO Center= 1.9D+00, -1.3D-07, 4.7D-07, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.978444 2 Cl s 122 4.490458 2 Cl s
119 -3.141356 2 Cl s 142 -2.590503 2 Cl dxx
145 -2.587190 2 Cl dyy 147 -2.587191 2 Cl dzz
151 -1.897012 2 Cl dyy 153 -1.897012 2 Cl dzz
148 -1.885654 2 Cl dxx 120 1.369863 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.739317D+01
MO Center= -4.1D-01, 1.1D-03, 7.4D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.954158 1 Dy py 22 20.545080 1 Dy pz
83 -15.156419 1 Dy fxxy 88 -15.158960 1 Dy fyyy
90 -15.159147 1 Dy fyzz 73 -11.773714 1 Dy fxxy
78 -11.772822 1 Dy fyyy 80 -11.772596 1 Dy fyzz
84 -9.744893 1 Dy fxxz 89 -9.746072 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.739856D+01
MO Center= -4.1D-01, -1.8D-03, 2.9D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.805489 1 Dy pz 21 -20.568083 1 Dy py
84 -15.085514 1 Dy fxxz 89 -15.088498 1 Dy fyyz
91 -15.088259 1 Dy fzzz 74 -11.720787 1 Dy fxxz
79 -11.719336 1 Dy fyyz 81 -11.719627 1 Dy fzzz
83 9.755555 1 Dy fxxy 88 9.757411 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.745804D+01
MO Center= -4.6D-01, 7.4D-04, -3.8D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.416531 1 Dy px 82 -18.439056 1 Dy fxxx
85 -18.439428 1 Dy fxyy 87 -18.439537 1 Dy fxzz
72 -14.023159 1 Dy fxxx 75 -14.023237 1 Dy fxyy
77 -14.023098 1 Dy fxzz 23 10.019639 1 Dy px
14 4.496733 1 Dy px 17 3.840806 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.849191D+01
MO Center= -3.9D-01, -5.2D-05, 2.5D-04, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.240867 1 Dy s 8 -22.495005 1 Dy s
5 -21.323599 1 Dy s 9 15.218490 1 Dy s
105 13.653364 1 Dy gxxyy 107 13.653446 1 Dy gxxzz
114 12.582140 1 Dy gyyzz 38 -10.371697 1 Dy dxx
50 -10.412952 1 Dy dxx 41 -10.264262 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.568252D+01
MO Center= 1.9D+00, -2.2D-06, 2.6D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -2.505468 2 Cl pz 125 -2.482169 2 Cl pz
127 2.365301 2 Cl py 124 2.343306 2 Cl py
135 1.767907 2 Cl pz 134 -1.669004 2 Cl py
138 -0.928775 2 Cl pz 137 0.876816 2 Cl py
141 0.450990 2 Cl pz 140 -0.425760 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.568257D+01
MO Center= 1.9D+00, 1.1D-06, 1.2D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.505468 2 Cl py 124 2.482170 2 Cl py
128 2.365301 2 Cl pz 125 2.343306 2 Cl pz
134 -1.767910 2 Cl py 135 -1.669005 2 Cl pz
137 0.928778 2 Cl py 138 0.876817 2 Cl pz
140 -0.450991 2 Cl py 141 -0.425760 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.690246D+01
MO Center= 1.9D+00, 6.3D-07, -1.6D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.758012 1 Dy s 123 3.561243 2 Cl px
126 3.554523 2 Cl px 133 -2.765278 2 Cl px
50 2.726157 1 Dy dxx 53 -2.186821 1 Dy dyy
55 -2.186823 1 Dy dzz 114 2.107999 1 Dy gyyzz
136 1.966641 2 Cl px 20 -1.563403 1 Dy px
Vector 142 Occ=0.000000D+00 E= 4.820994D+01
MO Center= -4.1D-01, 7.4D-05, 4.7D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 20.916798 1 Dy py 18 15.964280 1 Dy py
73 -13.987463 1 Dy fxxy 78 -13.986792 1 Dy fyyy
80 -13.986716 1 Dy fyzz 22 13.172389 1 Dy pz
19 10.053530 1 Dy pz 83 -9.728221 1 Dy fxxy
88 -9.729960 1 Dy fyyy 90 -9.730005 1 Dy fyzz
Vector 143 Occ=0.000000D+00 E= 4.821594D+01
MO Center= -4.1D-01, -1.2D-04, 1.9D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.859815 1 Dy pz 19 15.922052 1 Dy pz
74 -13.949988 1 Dy fxxz 79 -13.949186 1 Dy fyyz
81 -13.949274 1 Dy fzzz 21 -13.181439 1 Dy py
18 -10.061240 1 Dy py 84 -9.701667 1 Dy fxxz
89 -9.703481 1 Dy fyyz 91 -9.703430 1 Dy fzzz
Vector 144 Occ=0.000000D+00 E= 4.829575D+01
MO Center= -4.2D-01, 4.7D-05, -2.4D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.175526 1 Dy px 17 18.712571 1 Dy px
72 -16.624109 1 Dy fxxx 75 -16.621902 1 Dy fxyy
77 -16.621882 1 Dy fxzz 82 -11.854855 1 Dy fxxx
85 -11.862246 1 Dy fxyy 87 -11.862259 1 Dy fxzz
62 -9.619020 1 Dy fxxx 65 -9.619516 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.189831D+01
MO Center= -4.3D-01, 5.4D-07, -9.5D-07, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.413738 1 Dy s 32 -33.366493 1 Dy dxx
35 -33.382903 1 Dy dyy 37 -33.382894 1 Dy dzz
4 -22.359274 1 Dy s 8 -20.552497 1 Dy s
38 -15.933538 1 Dy dxx 41 -15.843789 1 Dy dyy
43 -15.843804 1 Dy dzz 9 14.834348 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.223623D+02
MO Center= -4.1D-01, -4.3D-05, -2.1D-04, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.566720 1 Dy px 62 14.551111 1 Dy fxxx
65 14.551087 1 Dy fxyy 67 14.551081 1 Dy fxzz
16 -11.544406 1 Dy pz 64 -9.564267 1 Dy fxxz
69 -9.564256 1 Dy fyyz 71 -9.564265 1 Dy fzzz
17 -8.559373 1 Dy px 19 5.622199 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.223660D+02
MO Center= -4.1D-01, 1.2D-04, 3.2D-05, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.641114 1 Dy py 63 16.272168 1 Dy fxxy
68 16.272108 1 Dy fyyy 70 16.272112 1 Dy fyzz
18 -9.565060 1 Dy py 14 5.939500 1 Dy px
73 5.715222 1 Dy fxxy 78 5.715339 1 Dy fyyy
80 5.715336 1 Dy fyzz 16 5.118895 1 Dy pz
Vector 148 Occ=0.000000D+00 E= 1.223721D+02
MO Center= -4.1D-01, -8.2D-05, 1.8D-04, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.964163 1 Dy pz 64 14.054291 1 Dy fxxz
69 14.054235 1 Dy fyyz 71 14.054228 1 Dy fzzz
14 10.161688 1 Dy px 62 8.417181 1 Dy fxxx
65 8.417160 1 Dy fxyy 67 8.417185 1 Dy fxzz
19 -8.260989 1 Dy pz 15 -7.495099 1 Dy py
Vector 149 Occ=0.000000D+00 E= 1.237680D+02
MO Center= -4.3D-01, 1.4D-06, -3.5D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.432288 1 Dy s 4 -48.832807 1 Dy s
32 -48.106618 1 Dy dxx 35 -48.119520 1 Dy dyy
37 -48.119524 1 Dy dzz 3 35.009620 1 Dy s
5 20.042108 1 Dy s 8 -17.983074 1 Dy s
2 -17.500302 1 Dy s 38 -16.489909 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209095D+02
MO Center= 1.9D+00, 3.7D-09, -1.2D-08, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978741 2 Cl s 119 -1.764768 2 Cl s
117 -1.555220 2 Cl s 121 1.116437 2 Cl s
122 1.009437 2 Cl s 120 0.786821 2 Cl s
142 -0.613807 2 Cl dxx 145 -0.613338 2 Cl dyy
147 -0.613338 2 Cl dzz 148 -0.422435 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.767033D+02
MO Center= -4.1D-01, 7.2D-08, -3.0D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.271935 1 Dy s 4 -27.557731 1 Dy s
3 27.417678 1 Dy s 32 -20.933207 1 Dy dxx
35 -20.937023 1 Dy dyy 37 -20.937022 1 Dy dzz
2 -14.207349 1 Dy s 5 13.871249 1 Dy s
38 -5.929831 1 Dy dxx 41 -5.908474 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.091416D+02
MO Center= -4.1D-01, 3.1D-09, -2.1D-08, r^2= 9.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.355334 1 Dy s 3 20.164496 1 Dy s
4 -15.597986 1 Dy s 2 -13.076969 1 Dy s
32 -9.764479 1 Dy dxx 35 -9.765466 1 Dy dyy
37 -9.765466 1 Dy dzz 5 8.519937 1 Dy s
7 -2.486485 1 Dy s 38 -2.231136 1 Dy dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017312D+02
MO Center= 1.9D+00, -2.0D-09, 4.4D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653935 2 Cl s 117 0.411634 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.503534D+01
MO Center= -4.1D-01, -3.5D-06, 4.6D-06, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.066312 1 Dy s 5 -0.975695 1 Dy s
3 -0.568657 1 Dy s 6 -0.406780 1 Dy s
2 0.116174 1 Dy s 1 -0.040604 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.076912D+01
MO Center= -4.1D-01, 1.5D-05, -1.9D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.567606 1 Dy py 16 0.419721 1 Dy pz
12 0.248149 1 Dy py 13 0.183505 1 Dy pz
14 -0.106675 1 Dy px 11 -0.046654 1 Dy px
21 -0.041090 1 Dy py 22 -0.030402 1 Dy pz
Vector 4 Occ=1.000000D+00 E=-1.076582D+01
MO Center= -4.1D-01, -2.3D-05, 5.2D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.513139 1 Dy pz 15 -0.427078 1 Dy py
14 -0.253298 1 Dy px 13 0.224267 1 Dy pz
12 -0.186649 1 Dy py 11 -0.110765 1 Dy px
22 -0.037052 1 Dy pz 21 0.030828 1 Dy py
Vector 5 Occ=1.000000D+00 E=-1.075560D+01
MO Center= -4.1D-01, 7.0D-06, -3.6D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.659275 1 Dy px 11 0.287999 1 Dy px
16 0.265351 1 Dy pz 13 0.115858 1 Dy pz
15 -0.072319 1 Dy py 20 -0.048371 1 Dy px
12 -0.031565 1 Dy py
Vector 6 Occ=1.000000D+00 E=-9.645512D+00
MO Center= 1.9D+00, -9.2D-07, 1.7D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612452 2 Cl s 119 0.500765 2 Cl s
118 -0.327286 2 Cl s 117 -0.121775 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.404411D+00
MO Center= 1.9D+00, 1.3D-06, 2.1D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.233714 2 Cl px 126 0.333571 2 Cl px
133 0.052455 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.402873D+00
MO Center= 1.9D+00, 1.6D-06, -1.4D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.901143 2 Cl py 125 -0.842782 2 Cl pz
127 0.243614 2 Cl py 128 -0.227837 2 Cl pz
134 0.038283 2 Cl py 135 -0.035804 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.402861D+00
MO Center= 1.9D+00, -2.1D-06, -2.1D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.901128 2 Cl pz 124 0.842777 2 Cl py
128 0.243610 2 Cl pz 127 0.227835 2 Cl py
135 0.038281 2 Cl pz 134 0.035803 2 Cl py
Vector 10 Occ=1.000000D+00 E=-5.669212D+00
MO Center= -4.1D-01, -1.3D-06, 6.9D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.724125 1 Dy dyz 33 -0.586861 1 Dy dxy
34 -0.459536 1 Dy dxz 37 0.400570 1 Dy dzz
35 -0.387661 1 Dy dyy 42 0.270950 1 Dy dyz
39 -0.219439 1 Dy dxy 40 -0.171807 1 Dy dxz
43 0.149822 1 Dy dzz 41 -0.145084 1 Dy dyy
Vector 11 Occ=1.000000D+00 E=-5.651949D+00
MO Center= -4.1D-01, -5.1D-05, 7.4D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.043874 1 Dy dxz 33 -0.718904 1 Dy dxy
40 0.391486 1 Dy dxz 39 -0.269656 1 Dy dxy
36 -0.161497 1 Dy dyz 35 -0.149731 1 Dy dyy
46 0.088184 1 Dy dxz 37 0.075494 1 Dy dzz
32 0.073880 1 Dy dxx 42 -0.060548 1 Dy dyz
Vector 12 Occ=1.000000D+00 E=-5.650590D+00
MO Center= -4.1D-01, 4.1D-05, -1.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.904457 1 Dy dxy 34 0.564138 1 Dy dxz
36 0.490076 1 Dy dyz 39 0.339510 1 Dy dxy
35 -0.312474 1 Dy dyy 37 0.242371 1 Dy dzz
40 0.211719 1 Dy dxz 42 0.184092 1 Dy dyz
41 -0.117298 1 Dy dyy 43 0.091113 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.633178D+00
MO Center= -4.1D-01, 8.1D-06, -6.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.922346 1 Dy dyz 37 -0.503622 1 Dy dzz
42 0.348679 1 Dy dyz 35 0.332819 1 Dy dyy
43 -0.190185 1 Dy dzz 34 0.188132 1 Dy dxz
32 0.171262 1 Dy dxx 33 -0.143732 1 Dy dxy
41 0.125972 1 Dy dyy 48 0.077522 1 Dy dyz
Vector 14 Occ=1.000000D+00 E=-5.627219D+00
MO Center= -4.1D-01, 8.1D-06, -8.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.725567 1 Dy dxx 35 -0.429299 1 Dy dyy
37 -0.294781 1 Dy dzz 38 0.274739 1 Dy dxx
36 -0.235478 1 Dy dyz 34 -0.212681 1 Dy dxz
41 -0.162189 1 Dy dyy 43 -0.111063 1 Dy dzz
42 -0.089408 1 Dy dyz 40 -0.080704 1 Dy dxz
Vector 15 Occ=1.000000D+00 E=-2.226474D+00
MO Center= -4.2D-01, 2.0D-05, 6.6D-07, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731563 1 Dy s 4 -0.438021 1 Dy s
8 -0.409869 1 Dy s 9 -0.333940 1 Dy s
44 -0.191604 1 Dy dxx 47 -0.191927 1 Dy dyy
49 -0.191738 1 Dy dzz 1 0.176584 1 Dy s
50 0.158879 1 Dy dxx 7 -0.145756 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.319692D+00
MO Center= -3.7D-01, -4.8D-04, 5.0D-04, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.584808 1 Dy px 23 0.395944 1 Dy px
14 0.393415 1 Dy px 22 -0.372990 1 Dy pz
16 -0.255142 1 Dy pz 25 -0.238378 1 Dy pz
17 0.191219 1 Dy px 11 0.135662 1 Dy px
19 -0.127459 1 Dy pz 13 -0.087939 1 Dy pz
Vector 17 Occ=1.000000D+00 E=-1.317496D+00
MO Center= -4.2D-01, 1.4D-03, -5.9D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.682423 1 Dy py 15 0.466789 1 Dy py
24 0.436197 1 Dy py 18 0.232917 1 Dy py
12 0.160840 1 Dy py 22 0.142020 1 Dy pz
16 0.096926 1 Dy pz 25 0.090311 1 Dy pz
20 0.057347 1 Dy px 83 -0.051533 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.316007D+00
MO Center= -4.0D-01, -9.1D-04, 2.5D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.573116 1 Dy pz 16 0.392528 1 Dy pz
25 0.367611 1 Dy pz 20 0.364713 1 Dy px
23 0.247853 1 Dy px 14 0.245623 1 Dy px
19 0.195584 1 Dy pz 21 -0.149807 1 Dy py
13 0.135199 1 Dy pz 17 0.119020 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.802289D-01
MO Center= 1.8D+00, 6.7D-05, -3.6D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717626 2 Cl s 120 -0.401759 2 Cl s
122 0.304454 2 Cl s 119 -0.222770 2 Cl s
20 -0.148390 1 Dy px 50 0.140033 1 Dy dxx
118 0.108876 2 Cl s 14 -0.099351 1 Dy px
23 -0.092109 1 Dy px 148 0.070127 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.273040D-01
MO Center= -3.0D-01, 5.3D-04, -2.5D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.321324 1 Dy s 70 0.689603 1 Dy fyzz
1 -0.566332 1 Dy s 50 -0.517214 1 Dy dxx
3 0.475692 1 Dy s 53 -0.454477 1 Dy dyy
55 -0.456427 1 Dy dzz 105 0.437264 1 Dy gxxyy
107 0.437877 1 Dy gxxzz 65 -0.427070 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.978793D-01
MO Center= -4.2D-01, 2.3D-04, 2.6D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752318 1 Dy fxyz 65 -0.985305 1 Dy fxyy
67 0.984769 1 Dy fxzz 76 0.816325 1 Dy fxyz
86 0.562743 1 Dy fxyz 75 -0.458715 1 Dy fxyy
77 0.458966 1 Dy fxzz 85 -0.316288 1 Dy fxyy
87 0.316363 1 Dy fxzz 96 0.229776 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.455718D-01
MO Center= 1.5D+00, -2.0D-03, 7.3D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.486835 2 Cl px 50 -0.351960 1 Dy dxx
9 -0.337600 1 Dy s 123 -0.310995 2 Cl px
65 0.308837 1 Dy fxyy 70 -0.309854 1 Dy fyzz
67 0.288557 1 Dy fxzz 139 0.251882 2 Cl px
133 0.233686 2 Cl px 53 0.207279 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.212408D-01
MO Center= 1.7D+00, -2.8D-03, 8.8D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.470077 2 Cl py 51 0.404229 1 Dy dxy
124 -0.287579 2 Cl py 140 0.287399 2 Cl py
138 -0.276754 2 Cl pz 52 -0.238724 1 Dy dxz
134 0.213935 2 Cl py 125 0.169309 2 Cl pz
141 -0.169237 2 Cl pz 110 -0.155188 1 Dy gxyzz
Vector 24 Occ=1.000000D+00 E=-5.211232D-01
MO Center= 1.7D+00, 1.6D-03, 1.2D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.469982 2 Cl pz 52 0.404013 1 Dy dxz
125 -0.287511 2 Cl pz 141 0.287323 2 Cl pz
137 0.277180 2 Cl py 51 0.237520 1 Dy dxy
135 0.213895 2 Cl pz 124 -0.169566 2 Cl py
140 0.169420 2 Cl py 109 -0.155416 1 Dy gxyyz
Vector 25 Occ=0.000000D+00 E=-3.667680D-01
MO Center= -3.9D-01, 5.3D-03, -1.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.972657 1 Dy fyzz 6 -0.744383 1 Dy s
80 0.473989 1 Dy fyzz 64 0.439547 1 Dy fxxz
55 0.430346 1 Dy dzz 53 0.425172 1 Dy dyy
114 -0.352915 1 Dy gyyzz 90 0.343238 1 Dy fyzz
9 0.335612 1 Dy s 1 0.324791 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.501174D-01
MO Center= -4.2D-01, -1.5D-04, 8.1D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.905317 1 Dy fxyy 70 0.725706 1 Dy fyzz
67 0.692869 1 Dy fxzz 62 -0.531930 1 Dy fxxx
75 0.439586 1 Dy fxyy 64 0.360651 1 Dy fxxz
80 0.352188 1 Dy fyzz 77 0.335842 1 Dy fxzz
85 0.314219 1 Dy fxyy 72 -0.256272 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.483711D-01
MO Center= -4.2D-01, -6.3D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.285378 1 Dy fyyz 63 -0.917079 1 Dy fxxy
79 0.625717 1 Dy fyyz 89 0.456337 1 Dy fyyz
73 -0.446154 1 Dy fxxy 71 -0.394927 1 Dy fzzz
83 -0.327494 1 Dy fxxy 68 0.256411 1 Dy fyyy
66 0.253036 1 Dy fxyz 99 0.249792 1 Dy fyyz
Vector 28 Occ=0.000000D+00 E=-3.297555D-01
MO Center= -4.3D-01, -4.5D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.326587 1 Dy fxyz 64 0.828468 1 Dy fxxz
67 -0.740323 1 Dy fxzz 76 0.650172 1 Dy fxyz
65 0.570651 1 Dy fxyy 69 -0.556363 1 Dy fyyz
86 0.476017 1 Dy fxyz 74 0.404105 1 Dy fxxz
63 -0.361115 1 Dy fxxy 77 -0.361944 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.152423D-01
MO Center= -4.4D-01, 1.0D-02, -3.5D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.006027 1 Dy fxxz 63 0.823221 1 Dy fxxy
70 -0.602326 1 Dy fyzz 66 -0.580020 1 Dy fxyz
74 0.493264 1 Dy fxxz 71 -0.476401 1 Dy fzzz
69 0.422239 1 Dy fyyz 73 0.403672 1 Dy fxxy
84 0.366178 1 Dy fxxz 83 0.299226 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.081439D-01
MO Center= -4.4D-01, -4.4D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.166220 1 Dy fxyz 63 0.921162 1 Dy fxxy
69 0.647235 1 Dy fyyz 64 -0.600574 1 Dy fxxz
67 -0.575673 1 Dy fxzz 76 0.574916 1 Dy fxyz
73 0.452630 1 Dy fxxy 86 0.423990 1 Dy fxyz
65 0.405294 1 Dy fxyy 83 0.336894 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.661775D-01
MO Center= -4.1D-01, -2.7D-03, 2.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.172278 1 Dy dyz 53 -0.648735 1 Dy dyy
55 0.649553 1 Dy dzz 60 0.464708 1 Dy dyz
113 -0.318953 1 Dy gyyyz 115 -0.318174 1 Dy gyzzz
106 -0.303500 1 Dy gxxyz 59 -0.256731 1 Dy dyy
61 0.257843 1 Dy dzz 36 -0.245132 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.638129D-01
MO Center= -4.0D-01, -1.9D-03, 1.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.289640 1 Dy dyz 53 0.586654 1 Dy dyy
55 -0.580508 1 Dy dzz 60 0.521761 1 Dy dyz
113 -0.349300 1 Dy gyyyz 106 -0.344017 1 Dy gxxyz
115 -0.344910 1 Dy gyzzz 36 -0.269165 1 Dy dyz
59 0.238486 1 Dy dyy 61 -0.233662 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.561012D-01
MO Center= -5.2D-01, 1.8D-03, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.529284 1 Dy dxz 51 -0.796437 1 Dy dxy
58 0.630050 1 Dy dxz 104 -0.434877 1 Dy gxxxz
111 -0.431900 1 Dy gxzzz 109 -0.427466 1 Dy gxyyz
57 -0.328108 1 Dy dxy 34 -0.305687 1 Dy dxz
110 0.232154 1 Dy gxyzz 103 0.226800 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.556869D-01
MO Center= -5.2D-01, 4.2D-03, -3.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.524989 1 Dy dxy 52 0.792690 1 Dy dxz
57 0.627677 1 Dy dxy 103 -0.432884 1 Dy gxxxy
108 -0.429935 1 Dy gxyyy 110 -0.425997 1 Dy gxyzz
58 0.326271 1 Dy dxz 33 -0.305696 1 Dy dxy
109 -0.232513 1 Dy gxyyz 104 -0.224674 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.405265D-01
MO Center= -4.3D-01, -5.0D-04, 6.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.991479 1 Dy dxx 56 0.510280 1 Dy dxx
6 -0.419668 1 Dy s 9 -0.377878 1 Dy s
122 -0.346637 2 Cl s 102 -0.289489 1 Dy gxxxx
107 -0.282246 1 Dy gxxzz 105 -0.278231 1 Dy gxxyy
139 0.239860 2 Cl px 20 0.211069 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.333450D-01
MO Center= -1.4D+00, -7.1D-03, 2.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.068224 1 Dy s 6 0.965047 1 Dy s
8 -0.574402 1 Dy s 3 0.391282 1 Dy s
1 -0.389305 1 Dy s 4 -0.387745 1 Dy s
55 -0.372745 1 Dy dzz 53 -0.359953 1 Dy dyy
114 0.303455 1 Dy gyyzz 2 -0.294220 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.784718D-01
MO Center= -2.8D-01, 9.0D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.551592 1 Dy pz 28 0.513966 1 Dy pz
52 0.462622 1 Dy dxz 30 -0.341082 1 Dy py
27 -0.317800 1 Dy py 51 -0.286209 1 Dy dxy
22 -0.165464 1 Dy pz 58 0.146738 1 Dy dxz
141 -0.139744 2 Cl pz 138 -0.137621 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.777213D-01
MO Center= -2.8D-01, -6.3D-03, 3.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.554586 1 Dy py 27 0.510688 1 Dy py
51 0.459950 1 Dy dxy 31 0.342940 1 Dy pz
28 0.315810 1 Dy pz 52 0.284288 1 Dy dxz
21 -0.165552 1 Dy py 57 0.144379 1 Dy dxy
140 -0.138601 2 Cl py 137 -0.137237 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.106324D-01
MO Center= 1.4D+00, 4.5D-05, 3.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.169795 1 Dy px 10 1.089677 1 Dy s
122 -0.715840 2 Cl s 129 -0.605899 2 Cl s
9 -0.584767 1 Dy s 50 0.587313 1 Dy dxx
56 0.522151 1 Dy dxx 130 0.346766 2 Cl px
26 0.233934 1 Dy px 139 0.162447 2 Cl px
Vector 40 Occ=0.000000D+00 E=-7.046216D-02
MO Center= -1.9D+00, -3.9D-04, 9.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.375017 1 Dy s 10 -2.098958 1 Dy s
53 -0.664099 1 Dy dyy 55 -0.662230 1 Dy dzz
29 0.637700 1 Dy px 122 -0.639420 2 Cl s
114 0.506623 1 Dy gyyzz 6 0.477700 1 Dy s
50 -0.445377 1 Dy dxx 105 0.436177 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.077774D-02
MO Center= 2.1D+00, -9.2D-05, -2.0D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.354633 2 Cl pz 131 -0.816798 2 Cl py
52 -0.649225 1 Dy dxz 28 -0.509902 1 Dy pz
141 -0.468678 2 Cl pz 51 0.391349 1 Dy dxy
27 0.307630 1 Dy py 109 0.282475 1 Dy gxyyz
111 0.283341 1 Dy gxzzz 140 0.282576 2 Cl py
Vector 42 Occ=0.000000D+00 E=-4.058181D-02
MO Center= 2.1D+00, 1.2D-04, -4.6D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.356846 2 Cl py 132 0.818199 2 Cl pz
51 -0.646287 1 Dy dxy 27 -0.506349 1 Dy py
140 -0.469424 2 Cl py 52 -0.389838 1 Dy dxz
28 -0.305130 1 Dy pz 108 0.281944 1 Dy gxyyy
141 -0.283092 2 Cl pz 110 0.281093 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038810D-02
MO Center= 1.2D+00, 7.4D-04, -4.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.902167 2 Cl s 29 -1.996893 1 Dy px
10 -1.789078 1 Dy s 122 -1.377907 2 Cl s
9 -0.745396 1 Dy s 139 -0.658722 2 Cl px
50 -0.419701 1 Dy dxx 55 0.343841 1 Dy dzz
53 0.339873 1 Dy dyy 114 -0.250442 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.456769D-02
MO Center= -8.9D-01, 8.6D-03, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.712819 1 Dy pz 31 -1.498078 1 Dy pz
27 -1.072775 1 Dy py 30 0.938321 1 Dy py
132 0.657031 2 Cl pz 52 -0.454149 1 Dy dxz
99 -0.449653 1 Dy fyyz 101 -0.449618 1 Dy fzzz
25 0.440253 1 Dy pz 94 -0.431406 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.407097D-02
MO Center= -8.9D-01, -7.4D-03, -4.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.716689 1 Dy py 30 -1.497138 1 Dy py
28 1.074894 1 Dy pz 31 -0.937394 1 Dy pz
131 0.653835 2 Cl py 51 -0.450717 1 Dy dxy
98 -0.451997 1 Dy fyyy 100 -0.452371 1 Dy fyzz
24 0.443597 1 Dy py 93 -0.432673 1 Dy fxxy
Vector 46 Occ=0.000000D+00 E=-9.852014D-03
MO Center= 2.1D+00, -1.3D-03, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.498593 2 Cl s 130 -2.704625 2 Cl px
122 -2.450580 2 Cl s 29 -1.569335 1 Dy px
10 -1.508146 1 Dy s 9 -1.378300 1 Dy s
59 -0.466564 1 Dy dyy 61 -0.466416 1 Dy dzz
121 0.467891 2 Cl s 151 0.433680 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.435546D-02
MO Center= 4.2D-01, -7.9D-04, 2.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.861596 1 Dy s 26 2.797580 1 Dy px
50 1.161429 1 Dy dxx 55 -1.089800 1 Dy dzz
29 -1.068078 1 Dy px 53 -1.046696 1 Dy dyy
139 0.970190 2 Cl px 122 -0.892686 2 Cl s
114 0.845407 1 Dy gyyzz 10 -0.660519 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.886538D-02
MO Center= -3.5D-01, 1.8D-04, -2.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.617786 1 Dy dyz 55 2.043991 1 Dy dzz
53 -2.017695 1 Dy dyy 106 -1.740571 1 Dy gxxyz
113 -1.732544 1 Dy gyyyz 115 -1.731593 1 Dy gyzzz
60 -1.388079 1 Dy dyz 105 0.978797 1 Dy gxxyy
107 -0.975198 1 Dy gxxzz 116 -0.977501 1 Dy gzzzz
Vector 49 Occ=0.000000D+00 E= 6.017292D-02
MO Center= -3.5D-01, -1.2D-04, -1.8D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.079773 1 Dy dyz 106 -1.971748 1 Dy gxxyz
113 -1.952691 1 Dy gyyyz 115 -1.950286 1 Dy gyzzz
53 1.842469 1 Dy dyy 55 -1.794317 1 Dy dzz
60 -1.556251 1 Dy dyz 107 0.883087 1 Dy gxxzz
105 -0.874428 1 Dy gxxyy 112 -0.878679 1 Dy gyyyy
Vector 50 Occ=0.000000D+00 E= 1.053287D-01
MO Center= -1.1D-01, 5.6D-04, -1.5D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.761309 1 Dy dxz 51 -2.510094 1 Dy dxy
58 -2.370273 1 Dy dxz 104 -2.276854 1 Dy gxxxz
109 -2.252757 1 Dy gxyyz 111 -2.256155 1 Dy gxzzz
57 1.249291 1 Dy dxy 103 1.200344 1 Dy gxxxy
110 1.195673 1 Dy gxyzz 108 1.186573 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.055116D-01
MO Center= -1.1D-01, 1.3D-04, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.758442 1 Dy dxy 52 2.507373 1 Dy dxz
57 -2.370133 1 Dy dxy 103 -2.276258 1 Dy gxxxy
108 -2.255055 1 Dy gxyyy 110 -2.251766 1 Dy gxyzz
58 -1.249181 1 Dy dxz 104 -1.199408 1 Dy gxxxz
109 -1.194513 1 Dy gxyyz 111 -1.185757 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.576316D-01
MO Center= -2.3D-01, 1.0D-04, -2.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.746476 2 Cl s 26 -4.231182 1 Dy px
56 -3.509218 1 Dy dxx 122 3.103243 2 Cl s
9 -2.951590 1 Dy s 29 -2.171693 1 Dy px
10 -2.088974 1 Dy s 139 -1.847440 2 Cl px
50 1.821048 1 Dy dxx 130 -1.825319 2 Cl px
Vector 53 Occ=0.000000D+00 E= 2.443908D-01
MO Center= 1.7D+00, 2.7D-04, -1.4D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.750373 1 Dy s 59 -4.229016 1 Dy dyy
61 -4.227532 1 Dy dzz 56 -4.061615 1 Dy dxx
129 2.640915 2 Cl s 130 -2.302059 2 Cl px
122 -2.085272 2 Cl s 50 -1.930429 1 Dy dxx
53 -1.900691 1 Dy dyy 55 -1.905461 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.668693D-01
MO Center= 1.6D+00, -3.7D-03, -6.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.944868 2 Cl dyz 96 0.759417 1 Dy fxyz
153 0.559266 2 Cl dzz 54 0.548801 1 Dy dyz
151 -0.490455 2 Cl dyy 97 0.441982 1 Dy fxzz
95 -0.402326 1 Dy fxyy 53 -0.323995 1 Dy dyy
113 -0.297155 1 Dy gyyyz 115 -0.296952 1 Dy gyzzz
Vector 55 Occ=0.000000D+00 E= 2.676943D-01
MO Center= 2.8D-01, 6.8D-02, -1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.641077 1 Dy s 122 3.249576 2 Cl s
56 -3.046207 1 Dy dxx 139 -2.088177 2 Cl px
61 -1.785833 1 Dy dzz 59 -1.731389 1 Dy dyy
8 -1.400407 1 Dy s 129 1.200248 2 Cl s
121 -1.043969 2 Cl s 26 -0.879686 1 Dy px
Vector 56 Occ=0.000000D+00 E= 2.686171D-01
MO Center= 1.5D+00, -1.9D-02, 3.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.005720 2 Cl dyz 9 0.957874 1 Dy s
122 0.793997 2 Cl s 56 -0.767283 1 Dy dxx
96 0.743153 1 Dy fxyz 59 -0.595688 1 Dy dyy
54 0.590886 1 Dy dyz 153 -0.590740 2 Cl dzz
139 -0.512420 2 Cl px 97 -0.424839 1 Dy fxzz
Vector 57 Occ=0.000000D+00 E= 2.695914D-01
MO Center= 1.5D+00, -4.0D-02, -1.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.339900 1 Dy fxxy 149 -1.114395 2 Cl dxy
51 1.030707 1 Dy dxy 131 0.861345 2 Cl py
140 -0.783653 2 Cl py 108 -0.680317 1 Dy gxyyy
110 -0.680694 1 Dy gxyzz 27 -0.657841 1 Dy py
24 -0.599935 1 Dy py 103 -0.550448 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.696890D-01
MO Center= 1.2D+00, -5.2D-03, 1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.107719 1 Dy s 56 -1.627843 1 Dy dxx
122 1.633444 2 Cl s 94 1.186862 1 Dy fxxz
139 -1.045188 2 Cl px 61 -1.012976 1 Dy dzz
150 -0.988446 2 Cl dxz 59 -0.956901 1 Dy dyy
52 0.910583 1 Dy dxz 132 0.766120 2 Cl pz
Vector 59 Occ=0.000000D+00 E= 3.254865D-01
MO Center= 1.7D+00, -1.1D-03, 1.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.023410 2 Cl pz 132 -1.299018 2 Cl pz
140 -1.089819 2 Cl py 138 -0.901074 2 Cl pz
131 0.699462 2 Cl py 137 0.485319 2 Cl py
28 -0.434653 1 Dy pz 52 -0.429974 1 Dy dxz
94 0.429601 1 Dy fxxz 31 0.426967 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.258429D-01
MO Center= 1.7D+00, 6.4D-04, -4.2D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.021864 2 Cl py 131 -1.296266 2 Cl py
141 1.089482 2 Cl pz 137 -0.900050 2 Cl py
132 -0.698685 2 Cl pz 138 -0.484996 2 Cl pz
27 -0.440179 1 Dy py 93 0.434055 1 Dy fxxy
30 0.427479 1 Dy py 51 -0.423231 1 Dy dxy
Vector 61 Occ=0.000000D+00 E= 3.634291D-01
MO Center= 2.1D+00, -4.7D-04, 1.6D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.281103 2 Cl s 129 -4.636729 2 Cl s
121 -3.169320 2 Cl s 9 2.405505 1 Dy s
148 -2.280852 2 Cl dxx 151 -1.695485 2 Cl dyy
153 -1.695324 2 Cl dzz 26 1.336422 1 Dy px
10 1.315454 1 Dy s 139 1.133722 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.628610D-01
MO Center= -4.4D-01, 3.6D-03, -5.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.810901 1 Dy pz 101 -2.977308 1 Dy fzzz
99 -2.962285 1 Dy fyyz 28 2.855500 1 Dy pz
94 -2.788867 1 Dy fxxz 24 -2.319894 1 Dy py
84 -2.007641 1 Dy fxxz 89 -1.990321 1 Dy fyyz
91 -1.989324 1 Dy fzzz 100 1.897274 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.636758D-01
MO Center= -4.4D-01, -2.5D-03, -1.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.814987 1 Dy py 98 -2.982314 1 Dy fyyy
100 -2.955177 1 Dy fyzz 27 2.856492 1 Dy py
93 -2.795077 1 Dy fxxy 25 2.319393 1 Dy pz
83 -2.010374 1 Dy fxxy 88 -1.991815 1 Dy fyyy
90 -1.994279 1 Dy fyzz 21 1.867969 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.763751D-01
MO Center= 4.2D-01, -8.6D-05, 2.1D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.379873 2 Cl s 9 -7.801320 1 Dy s
26 -4.867820 1 Dy px 121 -3.499432 2 Cl s
23 -3.011657 1 Dy px 92 2.607727 1 Dy fxxx
139 -2.523692 2 Cl px 95 2.361050 1 Dy fxyy
97 2.368962 1 Dy fxzz 53 2.047562 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.885934D-01
MO Center= -4.2D-01, -1.0D-03, -4.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.401811 1 Dy fyzz 98 -0.850605 1 Dy fyyy
9 0.662865 1 Dy s 70 -0.582975 1 Dy fyzz
122 -0.342624 2 Cl s 90 -0.323781 1 Dy fyzz
26 0.254623 1 Dy px 99 0.210652 1 Dy fyyz
68 0.194044 1 Dy fyyy 96 -0.185443 1 Dy fxyz
Vector 66 Occ=0.000000D+00 E= 4.926798D-01
MO Center= -4.2D-01, -4.0D-05, -6.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.465383 1 Dy fyyz 101 -0.798084 1 Dy fzzz
69 -0.600904 1 Dy fyyz 89 -0.301886 1 Dy fyyz
71 0.200835 1 Dy fzzz 79 -0.136993 1 Dy fyyz
91 0.116672 1 Dy fzzz 100 -0.090345 1 Dy fyzz
109 -0.062532 1 Dy gxyyz 81 0.048896 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.014341D-01
MO Center= -1.9D-01, 1.1D-03, 2.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.537215 1 Dy fxyz 95 -1.445604 1 Dy fxyy
97 1.434566 1 Dy fxzz 66 -0.549594 1 Dy fxyz
152 -0.363130 2 Cl dyz 65 0.312165 1 Dy fxyy
67 -0.311984 1 Dy fxzz 86 -0.250043 1 Dy fxyz
54 -0.215324 1 Dy dyz 153 -0.207050 2 Cl dzz
Vector 68 Occ=0.000000D+00 E= 5.171376D-01
MO Center= -2.2D-01, 5.5D-06, -8.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.900677 1 Dy fxyz 95 1.288046 1 Dy fxyy
97 -1.272613 1 Dy fxzz 66 -0.712267 1 Dy fxyz
152 -0.389383 2 Cl dyz 86 -0.360936 1 Dy fxyz
67 0.316541 1 Dy fxzz 65 -0.312368 1 Dy fxyy
54 -0.240221 1 Dy dyz 151 -0.180179 2 Cl dyy
Vector 69 Occ=0.000000D+00 E= 6.352995D-01
MO Center= 6.7D-01, -1.3D-03, 3.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.090689 1 Dy s 56 -5.825356 1 Dy dxx
59 -4.643720 1 Dy dyy 61 -4.643901 1 Dy dzz
53 -4.390134 1 Dy dyy 55 -4.388248 1 Dy dzz
95 3.788374 1 Dy fxyy 97 3.788956 1 Dy fxzz
23 -3.586592 1 Dy px 26 -3.572276 1 Dy px
Vector 70 Occ=0.000000D+00 E= 6.767024D-01
MO Center= 2.2D-02, 7.9D-04, -2.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.415529 1 Dy dxz 94 -2.286294 1 Dy fxxz
109 -1.657049 1 Dy gxyyz 111 -1.655629 1 Dy gxzzz
104 -1.224638 1 Dy gxxxz 51 -1.033604 1 Dy dxy
93 0.980025 1 Dy fxxy 150 -0.937106 2 Cl dxz
58 -0.920420 1 Dy dxz 46 -0.720849 1 Dy dxz
Vector 71 Occ=0.000000D+00 E= 6.777470D-01
MO Center= 1.8D-02, 1.1D-04, -5.3D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.424804 1 Dy dxy 93 -2.285323 1 Dy fxxy
108 -1.660870 1 Dy gxyyy 110 -1.662140 1 Dy gxyzz
103 -1.229836 1 Dy gxxxy 52 1.039775 1 Dy dxz
94 -0.978291 1 Dy fxxz 149 -0.935484 2 Cl dxy
57 -0.921034 1 Dy dxy 45 -0.723272 1 Dy dxy
Vector 72 Occ=0.000000D+00 E= 8.194044D-01
MO Center= -2.1D-01, -9.3D-05, 2.7D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.755072 1 Dy s 122 -6.954209 2 Cl s
50 -4.337683 1 Dy dxx 59 -3.073904 1 Dy dyy
61 -3.074209 1 Dy dzz 26 2.704545 1 Dy px
121 2.331543 2 Cl s 129 -2.326192 2 Cl s
139 2.327917 2 Cl px 102 2.139343 1 Dy gxxxx
Vector 73 Occ=0.000000D+00 E= 9.537868D-01
MO Center= -5.4D-01, 1.6D-04, -4.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 73.279601 1 Dy s 53 -22.242514 1 Dy dyy
55 -22.211414 1 Dy dzz 56 -20.800693 1 Dy dxx
59 -20.486460 1 Dy dyy 61 -20.488929 1 Dy dzz
50 -19.338450 1 Dy dxx 114 12.064557 1 Dy gyyzz
105 10.508648 1 Dy gxxyy 107 10.490572 1 Dy gxxzz
Vector 74 Occ=0.000000D+00 E= 1.090776D+00
MO Center= -4.1D-01, -2.8D-05, 1.8D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.009474 1 Dy dyz 106 -9.690833 1 Dy gxxyz
113 -9.704391 1 Dy gyyyz 115 -9.709841 1 Dy gyzzz
53 -8.976638 1 Dy dyy 55 8.928557 1 Dy dzz
105 5.430053 1 Dy gxxyy 112 5.437571 1 Dy gyyyy
107 -5.408793 1 Dy gxxzz 116 -5.418906 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.092971D+00
MO Center= -4.1D-01, -4.6D-06, -4.9D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.932459 1 Dy dyz 106 -10.833443 1 Dy gxxyz
113 -10.880719 1 Dy gyyyz 115 -10.881603 1 Dy gyzzz
55 -8.112561 1 Dy dzz 53 7.921564 1 Dy dyy
48 -5.159740 1 Dy dyz 107 4.886734 1 Dy gxxzz
116 4.895856 1 Dy gzzzz 112 -4.833349 1 Dy gyyyy
Vector 76 Occ=0.000000D+00 E= 1.197242D+00
MO Center= -3.1D-01, 2.2D-04, -4.6D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.165276 1 Dy dxy 52 16.922362 1 Dy dxz
103 -11.157008 1 Dy gxxxy 108 -10.709121 1 Dy gxyyy
110 -10.732119 1 Dy gxyzz 104 -10.395551 1 Dy gxxxz
109 -9.967501 1 Dy gxyyz 111 -9.985738 1 Dy gxzzz
45 -5.229374 1 Dy dxy 46 -4.871214 1 Dy dxz
Vector 77 Occ=0.000000D+00 E= 1.197383D+00
MO Center= -3.1D-01, -5.3D-04, 9.5D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -18.180774 1 Dy dxz 51 16.929678 1 Dy dxy
104 11.172433 1 Dy gxxxz 109 10.736096 1 Dy gxyyz
111 10.718777 1 Dy gxzzz 103 -10.401694 1 Dy gxxxy
108 -9.995210 1 Dy gxyyy 110 -9.957356 1 Dy gxyzz
46 5.232577 1 Dy dxz 45 -4.872855 1 Dy dxy
Vector 78 Occ=0.000000D+00 E= 1.339135D+00
MO Center= -1.0D-01, 3.4D-04, -1.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.950856 1 Dy s 53 -13.117572 1 Dy dyy
55 -13.102966 1 Dy dzz 114 12.190602 1 Dy gyyzz
112 6.103119 1 Dy gyyyy 116 6.093637 1 Dy gzzzz
56 -5.233204 1 Dy dxx 102 -4.491254 1 Dy gxxxx
122 -4.419548 2 Cl s 50 4.222733 1 Dy dxx
Vector 79 Occ=0.000000D+00 E= 1.499680D+00
MO Center= 1.0D+00, -1.1D-04, -3.6D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.296141 1 Dy s 122 -10.069044 2 Cl s
50 -5.948558 1 Dy dxx 53 -3.379789 1 Dy dyy
55 -3.374589 1 Dy dzz 151 3.379911 2 Cl dyy
153 3.380971 2 Cl dzz 148 3.345901 2 Cl dxx
23 3.269889 1 Dy px 59 -3.066704 1 Dy dyy
Vector 80 Occ=0.000000D+00 E= 1.502649D+00
MO Center= -4.0D-01, -7.6D-04, -3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.142053 1 Dy gxyzz 108 -2.020163 1 Dy gxyyy
106 -0.960080 1 Dy gxxyz 113 0.619621 1 Dy gyyyz
115 -0.321512 1 Dy gyzzz 105 0.176399 1 Dy gxxyy
52 0.129603 1 Dy dxz 107 -0.126638 1 Dy gxxzz
104 -0.118837 1 Dy gxxxz 9 0.096709 1 Dy s
Vector 81 Occ=0.000000D+00 E= 1.503284D+00
MO Center= -4.0D-01, 1.1D-03, -5.1D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.877436 1 Dy gxyyz 111 -1.980804 1 Dy gxzzz
114 -1.010928 1 Dy gyyzz 107 0.773582 1 Dy gxxzz
105 -0.768144 1 Dy gxxyy 106 0.770799 1 Dy gxxyz
112 0.279755 1 Dy gyyyy 110 0.185597 1 Dy gxyzz
113 -0.143000 1 Dy gyyyz 115 -0.091957 1 Dy gyzzz
Vector 82 Occ=0.000000D+00 E= 1.504813D+00
MO Center= -3.7D-01, 1.4D-04, 1.8D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.211044 1 Dy gxxyz 105 -2.220576 1 Dy gxxyy
107 2.075845 1 Dy gxxzz 114 1.711842 1 Dy gyyzz
109 -0.879697 1 Dy gxyyz 115 -0.872871 1 Dy gyzzz
110 0.705592 1 Dy gxyzz 116 -0.665583 1 Dy gzzzz
113 -0.441393 1 Dy gyyyz 9 -0.378414 1 Dy s
Vector 83 Occ=0.000000D+00 E= 1.505621D+00
MO Center= -3.6D-01, 1.6D-03, 2.2D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -2.733121 1 Dy gyzzz 113 2.557939 1 Dy gyyyz
9 -1.907227 1 Dy s 122 1.891793 2 Cl s
107 -1.308702 1 Dy gxxzz 50 1.090623 1 Dy dxx
110 -0.881751 1 Dy gxyzz 109 0.772535 1 Dy gxyyz
106 0.724305 1 Dy gxxyz 151 -0.642228 2 Cl dyy
Vector 84 Occ=0.000000D+00 E= 1.505745D+00
MO Center= -4.1D-01, -1.3D-03, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.844583 1 Dy gyyzz 109 1.804425 1 Dy gxyyz
106 -1.325427 1 Dy gxxyz 115 1.004720 1 Dy gyzzz
105 0.899963 1 Dy gxxyy 107 -0.830576 1 Dy gxxzz
112 -0.731368 1 Dy gyyyy 113 -0.637293 1 Dy gyyyz
111 -0.616304 1 Dy gxzzz 116 -0.498363 1 Dy gzzzz
Vector 85 Occ=0.000000D+00 E= 1.508440D+00
MO Center= -3.6D-01, -9.6D-04, 1.1D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.931476 1 Dy gxxyz 105 2.136071 1 Dy gxxyy
107 -2.118707 1 Dy gxxzz 113 -1.421482 1 Dy gyyyz
110 0.751043 1 Dy gxyzz 114 -0.478982 1 Dy gyyzz
116 0.389422 1 Dy gzzzz 108 -0.212578 1 Dy gxyyy
112 -0.205080 1 Dy gyyyy 54 -0.182863 1 Dy dyz
Vector 86 Occ=0.000000D+00 E= 1.550841D+00
MO Center= -1.1D-01, -5.3D-04, 8.8D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.560265 1 Dy gxzzz 109 2.503981 1 Dy gxyyz
104 -1.996071 1 Dy gxxxz 25 -1.941031 1 Dy pz
110 -1.498061 1 Dy gxyzz 108 -1.433843 1 Dy gxyyy
52 -1.138715 1 Dy dxz 103 1.137885 1 Dy gxxxy
24 1.107237 1 Dy py 89 0.889525 1 Dy fyyz
Vector 87 Occ=0.000000D+00 E= 1.551664D+00
MO Center= -1.1D-01, 6.1D-04, -1.6D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.526379 1 Dy gxyyy 110 2.488932 1 Dy gxyzz
103 -2.024432 1 Dy gxxxy 24 -1.939637 1 Dy py
109 1.552579 1 Dy gxyyz 111 1.395772 1 Dy gxzzz
104 -1.152901 1 Dy gxxxz 25 -1.104136 1 Dy pz
51 -1.092586 1 Dy dxy 88 0.890148 1 Dy fyyy
Vector 88 Occ=0.000000D+00 E= 1.599118D+00
MO Center= -5.1D-01, -1.0D-03, 9.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 22.961842 1 Dy s 23 -11.693001 1 Dy px
50 -11.389128 1 Dy dxx 53 -9.535275 1 Dy dyy
55 -9.532035 1 Dy dzz 105 8.001019 1 Dy gxxyy
107 7.997122 1 Dy gxxzz 56 -6.521640 1 Dy dxx
114 6.408020 1 Dy gyyzz 59 -6.313300 1 Dy dyy
Vector 89 Occ=0.000000D+00 E= 1.630798D+00
MO Center= -4.0D-01, 3.8D-03, -5.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.285349 1 Dy pz 24 -7.484676 1 Dy py
94 -4.773452 1 Dy fxxz 84 -4.741151 1 Dy fxxz
89 -4.704704 1 Dy fyyz 91 -4.702076 1 Dy fzzz
99 -4.710375 1 Dy fyyz 101 -4.712246 1 Dy fzzz
93 3.166094 1 Dy fxxy 83 3.144185 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.631477D+00
MO Center= -4.0D-01, -3.0D-03, -2.7D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.285774 1 Dy py 25 7.482710 1 Dy pz
93 -4.774318 1 Dy fxxy 83 -4.740523 1 Dy fxxy
88 -4.701765 1 Dy fyyy 90 -4.704795 1 Dy fyzz
98 -4.712945 1 Dy fyyy 100 -4.710826 1 Dy fyzz
94 -3.165261 1 Dy fxxz 84 -3.143281 1 Dy fxxz
Vector 91 Occ=0.000000D+00 E= 1.699888D+00
MO Center= 3.6D-01, 2.1D-04, -1.4D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 47.080398 1 Dy s 53 -19.108357 1 Dy dyy
55 -19.102543 1 Dy dzz 50 -18.866167 1 Dy dxx
114 13.571508 1 Dy gyyzz 59 -12.484521 1 Dy dyy
61 -12.484919 1 Dy dzz 56 -12.419918 1 Dy dxx
105 11.137838 1 Dy gxxyy 107 11.138875 1 Dy gxxzz
Vector 92 Occ=0.000000D+00 E= 1.945762D+00
MO Center= 3.8D-01, 1.2D-04, -9.1D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 35.577333 1 Dy s 50 -18.242899 1 Dy dxx
53 -13.648740 1 Dy dyy 55 -13.646599 1 Dy dzz
105 11.830221 1 Dy gxxyy 107 11.828969 1 Dy gxxzz
59 -9.410394 1 Dy dyy 61 -9.410565 1 Dy dzz
56 -8.626439 1 Dy dxx 114 8.658909 1 Dy gyyzz
Vector 93 Occ=0.000000D+00 E= 2.114238D+00
MO Center= 1.9D+00, 1.5D-03, -1.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.868203 2 Cl pz 135 1.705678 2 Cl pz
52 1.392026 1 Dy dxz 109 -1.364976 1 Dy gxyyz
111 -1.365527 1 Dy gxzzz 141 1.170448 2 Cl pz
137 0.948880 2 Cl py 134 -0.866319 2 Cl py
25 -0.706555 1 Dy pz 51 -0.705948 1 Dy dxy
Vector 94 Occ=0.000000D+00 E= 2.114428D+00
MO Center= 1.9D+00, -8.3D-04, 7.6D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.868648 2 Cl py 134 1.705978 2 Cl py
51 1.370522 1 Dy dxy 108 -1.351620 1 Dy gxyyy
110 -1.351263 1 Dy gxyzz 140 1.170568 2 Cl py
138 -0.948830 2 Cl pz 135 0.866245 2 Cl pz
24 -0.707629 1 Dy py 52 0.697196 1 Dy dxz
Vector 95 Occ=0.000000D+00 E= 2.153775D+00
MO Center= 1.3D+00, -8.5D-04, -1.7D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.710016 1 Dy fxyz 146 1.074970 2 Cl dyz
85 -0.967453 1 Dy fxyy 87 0.964459 1 Dy fxzz
96 -0.728933 1 Dy fxyz 152 -0.671070 2 Cl dyz
145 -0.607213 2 Cl dyy 147 0.607241 2 Cl dzz
66 -0.557863 1 Dy fxyz 54 0.456506 1 Dy dyz
Vector 96 Occ=0.000000D+00 E= 2.162552D+00
MO Center= 1.5D+00, -3.1D-04, 2.7D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.509740 1 Dy fxyz 146 1.296229 2 Cl dyz
152 -0.822035 2 Cl dyz 85 0.669024 1 Dy fxyy
87 -0.667645 1 Dy fxzz 96 -0.574604 1 Dy fxyz
145 0.573249 2 Cl dyy 147 -0.574369 2 Cl dzz
54 0.516332 1 Dy dyz 66 -0.514965 1 Dy fxyz
Vector 97 Occ=0.000000D+00 E= 2.249714D+00
MO Center= 2.5D-01, 3.4D-04, 3.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.258138 1 Dy dxz 109 -4.968953 1 Dy gxyyz
111 -4.968510 1 Dy gxzzz 104 -4.538156 1 Dy gxxxz
90 1.974781 1 Dy fyzz 51 -1.693681 1 Dy dxy
84 1.657776 1 Dy fxxz 46 -1.326933 1 Dy dxz
108 1.160272 1 Dy gxyyy 110 1.157550 1 Dy gxyzz
Vector 98 Occ=0.000000D+00 E= 2.253676D+00
MO Center= 5.4D-01, -1.1D-03, -9.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.225260 1 Dy dxy 108 -6.323270 1 Dy gxyyy
110 -6.323084 1 Dy gxyzz 103 -5.766388 1 Dy gxxxy
54 -2.720135 1 Dy dyz 52 2.143722 1 Dy dxz
83 1.970103 1 Dy fxxy 106 1.861753 1 Dy gxxyz
113 1.862098 1 Dy gyyyz 115 1.861927 1 Dy gyzzz
Vector 99 Occ=0.000000D+00 E= 2.255822D+00
MO Center= -3.9D-01, -1.4D-03, -3.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.562371 1 Dy dyz 106 -10.671076 1 Dy gxxyz
113 -10.648767 1 Dy gyyyz 115 -10.651165 1 Dy gyzzz
53 -8.883630 1 Dy dyy 55 8.849622 1 Dy dzz
107 -6.109117 1 Dy gxxzz 112 6.084015 1 Dy gyyyy
105 6.053697 1 Dy gxxyy 116 -6.050955 1 Dy gzzzz
Vector 100 Occ=0.000000D+00 E= 2.259301D+00
MO Center= -4.1D-01, -2.0D-03, 4.0D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.796781 1 Dy dyz 106 -12.204347 1 Dy gxxyz
113 -12.182535 1 Dy gyyyz 115 -12.180568 1 Dy gyzzz
53 7.853517 1 Dy dyy 55 -7.849249 1 Dy dzz
105 -5.409091 1 Dy gxxyy 116 5.383125 1 Dy gzzzz
107 5.354570 1 Dy gxxzz 112 -5.366053 1 Dy gyyyy
Vector 101 Occ=0.000000D+00 E= 2.260884D+00
MO Center= -8.2D-03, 1.2D-03, -6.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.369159 1 Dy dxz 109 -4.375089 1 Dy gxyyz
111 -4.374806 1 Dy gxzzz 104 -3.977141 1 Dy gxxxz
90 -2.406444 1 Dy fyzz 51 -1.296997 1 Dy dxy
100 1.247297 1 Dy fyzz 84 1.223010 1 Dy fxxz
46 -1.162130 1 Dy dxz 55 0.952505 1 Dy dzz
Vector 102 Occ=0.000000D+00 E= 2.268814D+00
MO Center= -3.3D-01, -7.6D-04, 1.8D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.335856 1 Dy dxy 89 2.996219 1 Dy fyyz
108 -2.294147 1 Dy gxyyy 110 -2.293995 1 Dy gxyzz
103 -2.090250 1 Dy gxxxy 99 -1.555280 1 Dy fyyz
91 -1.021991 1 Dy fzzz 69 -0.965742 1 Dy fyyz
79 -0.618813 1 Dy fyyz 45 -0.605654 1 Dy dxy
Vector 103 Occ=0.000000D+00 E= 2.275557D+00
MO Center= 2.1D-01, 2.9D-03, 7.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.887220 1 Dy fxyz 85 -1.662998 1 Dy fxyy
87 1.653765 1 Dy fxzz 96 -1.637344 1 Dy fxyz
52 -1.462446 1 Dy dxz 109 1.003417 1 Dy gxyyz
111 1.004540 1 Dy gxzzz 95 0.965849 1 Dy fxyy
104 0.931041 1 Dy gxxxz 97 -0.915077 1 Dy fxzz
Vector 104 Occ=0.000000D+00 E= 2.294069D+00
MO Center= 7.1D-01, 3.0D-03, -2.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 9.372152 1 Dy dxx 102 -5.526471 1 Dy gxxxx
9 -5.113561 1 Dy s 107 -4.451347 1 Dy gxxzz
122 4.462379 2 Cl s 105 -4.420573 1 Dy gxxyy
114 3.753210 1 Dy gyyzz 23 -2.514936 1 Dy px
26 -2.280751 1 Dy px 53 -2.148406 1 Dy dyy
Vector 105 Occ=0.000000D+00 E= 2.303371D+00
MO Center= -1.7D-01, 1.8D-03, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 18.330392 1 Dy dxz 51 -14.939615 1 Dy dxy
104 -12.433119 1 Dy gxxxz 109 -12.438703 1 Dy gxyyz
111 -12.436178 1 Dy gxzzz 103 10.133085 1 Dy gxxxy
108 10.138301 1 Dy gxyyy 110 10.129916 1 Dy gxyzz
46 -3.020560 1 Dy dxz 45 2.462228 1 Dy dxy
Vector 106 Occ=0.000000D+00 E= 2.303497D+00
MO Center= -1.6D-01, -7.8D-05, -8.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.754255 1 Dy dxy 52 15.354364 1 Dy dxz
103 -12.731524 1 Dy gxxxy 108 -12.720111 1 Dy gxyyy
110 -12.723978 1 Dy gxyzz 104 -10.423777 1 Dy gxxxz
109 -10.413575 1 Dy gxyyz 111 -10.415335 1 Dy gxzzz
45 -3.089306 1 Dy dxy 46 -2.528805 1 Dy dxz
Vector 107 Occ=0.000000D+00 E= 2.306359D+00
MO Center= -1.5D-02, -2.3D-03, 1.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.184287 1 Dy dxz 51 -3.660683 1 Dy dxy
86 3.419556 1 Dy fxyz 104 -2.877747 1 Dy gxxxz
109 -2.828822 1 Dy gxyyz 111 -2.828836 1 Dy gxzzz
103 2.518203 1 Dy gxxxy 108 2.475016 1 Dy gxyyy
110 2.473938 1 Dy gxyzz 96 -1.884183 1 Dy fxyz
Vector 108 Occ=0.000000D+00 E= 2.354798D+00
MO Center= 3.3D-01, -3.3D-04, 2.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 18.422136 1 Dy dxx 9 -11.278678 1 Dy s
102 -10.618328 1 Dy gxxxx 105 -6.964516 1 Dy gxxyy
107 -6.995061 1 Dy gxxzz 114 6.881983 1 Dy gyyzz
112 3.456936 1 Dy gyyyy 116 3.425027 1 Dy gzzzz
59 3.314674 1 Dy dyy 61 3.312749 1 Dy dzz
Vector 109 Occ=0.000000D+00 E= 2.486192D+00
MO Center= 5.9D-01, -1.9D-03, 2.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.527566 1 Dy dxz 109 -4.830774 1 Dy gxyyz
111 -4.830908 1 Dy gxzzz 104 -3.234855 1 Dy gxxxz
84 -2.343163 1 Dy fxxz 94 2.146054 1 Dy fxxz
51 -1.903499 1 Dy dxy 46 -1.422954 1 Dy dxz
108 1.408948 1 Dy gxyyy 110 1.409292 1 Dy gxyzz
Vector 110 Occ=0.000000D+00 E= 2.487122D+00
MO Center= 5.8D-01, 4.2D-04, -2.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.533136 1 Dy dxy 108 -4.834600 1 Dy gxyyy
110 -4.834426 1 Dy gxyzz 103 -3.240031 1 Dy gxxxy
83 -2.351414 1 Dy fxxy 93 2.148496 1 Dy fxxy
52 1.920901 1 Dy dxz 45 -1.423338 1 Dy dxy
109 -1.422281 1 Dy gxyyz 111 -1.420835 1 Dy gxzzz
Vector 111 Occ=0.000000D+00 E= 2.615093D+00
MO Center= 6.4D-01, 2.4D-04, -5.4D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -9.383559 1 Dy dxx 9 8.849263 1 Dy s
102 5.156944 1 Dy gxxxx 105 4.706788 1 Dy gxxyy
107 4.710532 1 Dy gxxzz 85 -2.646347 1 Dy fxyy
87 -2.656694 1 Dy fxzz 23 2.580377 1 Dy px
59 -2.442016 1 Dy dyy 61 -2.441725 1 Dy dzz
Vector 112 Occ=0.000000D+00 E= 3.226727D+00
MO Center= 6.6D-01, 1.4D-04, -3.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.305300 1 Dy dxx 114 12.324797 1 Dy gyyzz
53 -9.022394 1 Dy dyy 55 -9.018704 1 Dy dzz
102 -8.713088 1 Dy gxxxx 8 -7.425631 1 Dy s
9 6.314387 1 Dy s 112 6.163727 1 Dy gyyyy
116 6.161169 1 Dy gzzzz 105 -5.675107 1 Dy gxxyy
Vector 113 Occ=0.000000D+00 E= 3.704129D+00
MO Center= -8.0D-01, -4.8D-05, 1.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 31.763419 1 Dy s 50 -25.795838 1 Dy dxx
105 22.768458 1 Dy gxxyy 107 22.765100 1 Dy gxxzz
114 16.478897 1 Dy gyyzz 53 -16.182462 1 Dy dyy
55 -16.177733 1 Dy dzz 102 13.861652 1 Dy gxxxx
8 -8.463145 1 Dy s 59 -8.266393 1 Dy dyy
Vector 114 Occ=0.000000D+00 E= 3.972731D+00
MO Center= -4.1D-01, 3.1D-03, -3.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.572783 1 Dy pz 22 12.717593 1 Dy pz
84 -10.917750 1 Dy fxxz 89 -10.930090 1 Dy fyyz
91 -10.927035 1 Dy fzzz 24 -10.446040 1 Dy py
21 -9.786399 1 Dy py 83 8.401978 1 Dy fxxy
88 8.411429 1 Dy fyyy 90 8.404869 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.972973D+00
MO Center= -4.1D-01, -2.4D-03, -2.2D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.576616 1 Dy py 21 12.712646 1 Dy py
83 -10.917863 1 Dy fxxy 88 -10.926424 1 Dy fyyy
90 -10.929664 1 Dy fyzz 25 10.444526 1 Dy pz
22 9.781327 1 Dy pz 84 -8.399803 1 Dy fxxz
89 -8.403850 1 Dy fyyz 91 -8.407965 1 Dy fzzz
Vector 116 Occ=0.000000D+00 E= 4.024684D+00
MO Center= 1.4D-01, -5.9D-04, 4.3D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.430230 1 Dy px 20 14.745783 1 Dy px
9 13.603018 1 Dy s 85 -13.402838 1 Dy fxyy
87 -13.402144 1 Dy fxzz 82 -13.135615 1 Dy fxxx
50 -11.451741 1 Dy dxx 105 8.384083 1 Dy gxxyy
107 8.383332 1 Dy gxxzz 92 -6.280604 1 Dy fxxx
Vector 117 Occ=0.000000D+00 E= 4.349945D+00
MO Center= 1.8D+00, -6.6D-06, 5.5D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.812698 2 Cl s 121 6.788275 2 Cl s
23 -6.063256 1 Dy px 20 -4.907284 1 Dy px
82 4.552742 1 Dy fxxx 85 4.419519 1 Dy fxyy
87 4.419041 1 Dy fxzz 148 -4.076426 2 Cl dxx
151 -3.961049 2 Cl dyy 153 -3.961053 2 Cl dzz
Vector 118 Occ=0.000000D+00 E= 7.114945D+00
MO Center= -4.1D-01, 3.1D-04, -2.4D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.042911 1 Dy fxyz 86 -2.813556 1 Dy fxyz
75 -2.276903 1 Dy fxyy 77 2.279295 1 Dy fxzz
66 -2.164159 1 Dy fxyz 85 1.592238 1 Dy fxyy
87 -1.578529 1 Dy fxzz 65 1.219746 1 Dy fxyy
67 -1.219166 1 Dy fxzz 96 0.909783 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.146366D+00
MO Center= -4.1D-01, -2.3D-04, 6.8D-04, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.679715 1 Dy fyzz 90 -2.565141 1 Dy fyzz
70 -1.989667 1 Dy fyzz 78 -1.188463 1 Dy fyyy
100 0.811627 1 Dy fyzz 88 0.804512 1 Dy fyyy
74 0.670890 1 Dy fxxz 68 0.640429 1 Dy fyyy
84 -0.409042 1 Dy fxxz 64 -0.345563 1 Dy fxxz
Vector 120 Occ=0.000000D+00 E= 7.168614D+00
MO Center= -4.1D-01, -7.3D-05, 1.1D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.686710 1 Dy fyyz 89 -2.555125 1 Dy fyyz
69 -1.999783 1 Dy fyyz 81 -1.193105 1 Dy fzzz
91 0.817417 1 Dy fzzz 99 0.813008 1 Dy fyyz
73 -0.679313 1 Dy fxxy 71 0.646455 1 Dy fzzz
83 0.433908 1 Dy fxxy 63 0.354124 1 Dy fxxy
Vector 121 Occ=0.000000D+00 E= 7.189228D+00
MO Center= -4.1D-01, -7.1D-04, 3.5D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.480757 1 Dy fxyz 86 -3.102179 1 Dy fxyz
66 -2.431425 1 Dy fxyz 75 2.046788 1 Dy fxyy
77 -1.944240 1 Dy fxzz 85 -1.399412 1 Dy fxyy
87 1.363699 1 Dy fxzz 65 -1.106908 1 Dy fxyy
67 1.058839 1 Dy fxzz 96 1.001596 1 Dy fxyz
Vector 122 Occ=0.000000D+00 E= 7.244275D+00
MO Center= -4.6D-01, -6.5D-04, -1.2D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.728531 1 Dy fxxz 84 -2.691592 1 Dy fxxz
64 -2.004954 1 Dy fxxz 52 1.140894 1 Dy dxz
94 1.014758 1 Dy fxxz 81 -0.974582 1 Dy fzzz
109 -0.894469 1 Dy gxyyz 111 -0.894407 1 Dy gxzzz
79 -0.851912 1 Dy fyyz 104 -0.724959 1 Dy gxxxz
Vector 123 Occ=0.000000D+00 E= 7.246607D+00
MO Center= -4.6D-01, 9.4D-03, -5.6D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.731401 1 Dy fxxy 83 -2.693314 1 Dy fxxy
63 -2.007585 1 Dy fxxy 51 1.228941 1 Dy dxy
93 1.014929 1 Dy fxxy 78 -0.992777 1 Dy fyyy
108 -0.964745 1 Dy gxyyy 110 -0.964876 1 Dy gxyzz
80 -0.800311 1 Dy fyzz 103 -0.795486 1 Dy gxxxy
Vector 124 Occ=0.000000D+00 E= 7.259608D+00
MO Center= -4.0D-01, -3.0D-03, 1.3D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.923745 1 Dy dyz 42 -2.577192 1 Dy dyz
106 -2.322497 1 Dy gxxyz 113 -2.324416 1 Dy gyyyz
115 -2.324407 1 Dy gyzzz 51 -1.628652 1 Dy dxy
53 -1.621619 1 Dy dyy 55 1.601171 1 Dy dzz
39 1.535118 1 Dy dxy 43 -1.426205 1 Dy dzz
Vector 125 Occ=0.000000D+00 E= 7.271919D+00
MO Center= -3.8D-01, 8.8D-03, -1.8D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.881648 1 Dy dxy 39 3.593460 1 Dy dxy
103 3.133738 1 Dy gxxxy 108 3.104285 1 Dy gxyyy
110 3.104207 1 Dy gxyzz 45 -1.880302 1 Dy dxy
33 -1.781779 1 Dy dxy 52 -1.503347 1 Dy dxz
40 1.392062 1 Dy dxz 54 -1.335739 1 Dy dyz
Vector 126 Occ=0.000000D+00 E= 7.272562D+00
MO Center= -3.7D-01, -2.0D-03, -8.0D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -4.047015 1 Dy dxz 40 3.752225 1 Dy dxz
104 3.269070 1 Dy gxxxz 109 3.236709 1 Dy gxyyz
111 3.236722 1 Dy gxzzz 46 -1.964468 1 Dy dxz
34 -1.860393 1 Dy dxz 51 1.867896 1 Dy dxy
39 -1.737662 1 Dy dxy 103 -1.510928 1 Dy gxxxy
Vector 127 Occ=0.000000D+00 E= 7.276883D+00
MO Center= -4.2D-01, -2.1D-03, 3.0D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.631886 1 Dy dyz 42 -3.214430 1 Dy dyz
106 -2.886146 1 Dy gxxyz 113 -2.888684 1 Dy gyyyz
115 -2.888619 1 Dy gyzzz 48 1.648695 1 Dy dyz
36 1.598138 1 Dy dyz 55 -1.563408 1 Dy dzz
53 1.452564 1 Dy dyy 43 1.366792 1 Dy dzz
Vector 128 Occ=0.000000D+00 E= 7.284893D+00
MO Center= -5.7D-01, -1.1D-02, 2.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.130886 1 Dy fxzz 75 1.974449 1 Dy fxyy
50 -1.927920 1 Dy dxx 87 -1.616428 1 Dy fxzz
85 -1.508859 1 Dy fxyy 72 -1.393218 1 Dy fxxx
102 1.383773 1 Dy gxxxx 114 -1.358603 1 Dy gyyzz
38 1.236692 1 Dy dxx 67 -1.135136 1 Dy fxzz
Vector 129 Occ=0.000000D+00 E= 7.499258D+00
MO Center= -2.2D-01, 1.3D-03, -1.0D-03, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.079260 1 Dy s 47 -2.120209 1 Dy dyy
49 -2.121358 1 Dy dzz 6 -2.068148 1 Dy s
38 -1.965118 1 Dy dxx 50 -1.794586 1 Dy dxx
41 1.649961 1 Dy dyy 43 1.652187 1 Dy dzz
9 -1.402081 1 Dy s 32 1.366628 1 Dy dxx
Vector 130 Occ=0.000000D+00 E= 8.065884D+00
MO Center= -5.8D-01, 7.8D-05, 3.2D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 25.629556 1 Dy s 9 -21.246585 1 Dy s
105 -19.216483 1 Dy gxxyy 107 -19.214013 1 Dy gxxzz
114 -17.311067 1 Dy gyyzz 50 15.695523 1 Dy dxx
6 -15.591627 1 Dy s 53 12.588253 1 Dy dyy
55 12.585202 1 Dy dzz 102 -10.391849 1 Dy gxxxx
Vector 131 Occ=0.000000D+00 E= 8.542201D+00
MO Center= -4.1D-01, -1.1D-03, -3.5D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 33.099116 1 Dy py 83 -17.964305 1 Dy fxxy
88 -17.973400 1 Dy fyyy 90 -17.976163 1 Dy fyzz
22 17.662193 1 Dy pz 18 -12.378122 1 Dy py
24 12.293880 1 Dy py 84 -9.586380 1 Dy fxxz
89 -9.586565 1 Dy fyyz 91 -9.592777 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.542978D+00
MO Center= -4.1D-01, 1.4D-03, -2.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 33.091181 1 Dy pz 84 -17.958013 1 Dy fxxz
89 -17.971219 1 Dy fyyz 91 -17.968070 1 Dy fzzz
21 -17.664533 1 Dy py 19 -12.372818 1 Dy pz
25 12.288836 1 Dy pz 83 9.585902 1 Dy fxxy
88 9.594371 1 Dy fyyy 90 9.585074 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.624345D+00
MO Center= -2.7D-01, -4.0D-04, 2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 37.709329 1 Dy px 82 -20.845722 1 Dy fxxx
85 -20.926719 1 Dy fxyy 87 -20.925261 1 Dy fxzz
23 15.074546 1 Dy px 17 -14.268311 1 Dy px
9 5.446630 1 Dy s 72 -5.279339 1 Dy fxxx
75 -5.213808 1 Dy fxyy 77 -5.215868 1 Dy fxzz
Vector 134 Occ=0.000000D+00 E= 1.413147D+01
MO Center= 1.9D+00, -7.6D-08, 3.1D-07, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.978428 2 Cl s 122 4.490963 2 Cl s
119 -3.141342 2 Cl s 142 -2.590669 2 Cl dxx
145 -2.587199 2 Cl dyy 147 -2.587199 2 Cl dzz
151 -1.897145 2 Cl dyy 153 -1.897145 2 Cl dzz
148 -1.885582 2 Cl dxx 120 1.369815 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.752013D+01
MO Center= -4.1D-01, 5.6D-04, 2.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 33.010474 1 Dy py 22 18.473287 1 Dy pz
83 -15.651151 1 Dy fxxy 88 -15.655559 1 Dy fyyy
90 -15.655129 1 Dy fyzz 73 -12.198389 1 Dy fxxy
78 -12.194717 1 Dy fyyy 80 -12.195455 1 Dy fyzz
84 -8.758649 1 Dy fxxz 89 -8.761961 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.752217D+01
MO Center= -4.1D-01, -7.8D-04, 1.4D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.978851 1 Dy pz 21 -18.477475 1 Dy py
84 -15.636240 1 Dy fxxz 89 -15.639922 1 Dy fyyz
91 -15.640392 1 Dy fzzz 74 -12.186965 1 Dy fxxz
79 -12.184564 1 Dy fyyz 81 -12.183757 1 Dy fzzz
83 8.760742 1 Dy fxxy 88 8.762688 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.758351D+01
MO Center= -4.6D-01, 2.3D-04, -1.8D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.342201 1 Dy px 82 -18.395660 1 Dy fxxx
85 -18.395595 1 Dy fxyy 87 -18.395688 1 Dy fxzz
72 -14.035955 1 Dy fxxx 75 -14.036368 1 Dy fxyy
77 -14.036242 1 Dy fxzz 23 9.986347 1 Dy px
14 4.555473 1 Dy px 17 3.924992 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.858457D+01
MO Center= -3.9D-01, -1.3D-05, 8.7D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.447017 1 Dy s 8 -22.494051 1 Dy s
5 -21.339168 1 Dy s 9 15.213757 1 Dy s
105 13.647852 1 Dy gxxyy 107 13.647937 1 Dy gxxzz
114 12.577600 1 Dy gyyzz 38 -10.397162 1 Dy dxx
50 -10.407646 1 Dy dxx 41 -10.288956 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.568252D+01
MO Center= 1.9D+00, -8.5D-07, 1.2D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.680134 2 Cl pz 125 2.655213 2 Cl pz
127 -2.165387 2 Cl py 124 -2.145253 2 Cl py
135 -1.891164 2 Cl pz 134 1.527948 2 Cl py
138 0.993536 2 Cl pz 137 -0.802718 2 Cl py
141 -0.482437 2 Cl pz 140 0.389780 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.568257D+01
MO Center= 1.9D+00, 3.2D-07, 3.6D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.680135 2 Cl py 124 2.655214 2 Cl py
128 2.165388 2 Cl pz 125 2.145253 2 Cl pz
134 -1.891168 2 Cl py 135 -1.527949 2 Cl pz
137 0.993540 2 Cl py 138 0.802720 2 Cl pz
140 -0.482438 2 Cl py 141 -0.389781 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.690435D+01
MO Center= 1.9D+00, 2.0D-07, 8.5D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.755469 1 Dy s 123 3.561271 2 Cl px
126 3.554516 2 Cl px 133 -2.765418 2 Cl px
50 2.730425 1 Dy dxx 53 -2.186396 1 Dy dyy
55 -2.186387 1 Dy dzz 114 2.107509 1 Dy gyyzz
136 1.966974 2 Cl px 20 -1.573928 1 Dy px
Vector 142 Occ=0.000000D+00 E= 4.836762D+01
MO Center= -4.1D-01, 8.7D-06, 5.8D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.667889 1 Dy py 18 18.891003 1 Dy py
73 -16.529509 1 Dy fxxy 78 -16.529016 1 Dy fyyy
80 -16.529108 1 Dy fyzz 83 -11.471244 1 Dy fxxy
88 -11.473127 1 Dy fyyy 90 -11.473078 1 Dy fyzz
63 -9.689182 1 Dy fxxy 68 -9.688789 1 Dy fyyy
Vector 143 Occ=0.000000D+00 E= 4.836818D+01
MO Center= -4.1D-01, -3.1D-06, 2.2D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.667555 1 Dy pz 19 18.890996 1 Dy pz
74 -16.529460 1 Dy fxxz 79 -16.529056 1 Dy fyyz
81 -16.528852 1 Dy fzzz 84 -11.471041 1 Dy fxxz
89 -11.472876 1 Dy fyyz 91 -11.472990 1 Dy fzzz
64 -9.688963 1 Dy fxxz 69 -9.688453 1 Dy fyyz
Vector 144 Occ=0.000000D+00 E= 4.844934D+01
MO Center= -4.2D-01, -6.6D-06, -2.0D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.208570 1 Dy px 17 18.801960 1 Dy px
72 -16.680538 1 Dy fxxx 75 -16.677742 1 Dy fxyy
77 -16.677765 1 Dy fxzz 82 -11.868411 1 Dy fxxx
85 -11.876233 1 Dy fxyy 87 -11.876222 1 Dy fxzz
62 -9.721496 1 Dy fxxx 65 -9.722671 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.202505D+01
MO Center= -4.3D-01, 5.5D-07, -2.9D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.524433 1 Dy s 32 -33.419325 1 Dy dxx
35 -33.435712 1 Dy dyy 37 -33.435733 1 Dy dzz
4 -22.415041 1 Dy s 8 -20.545902 1 Dy s
38 -15.940932 1 Dy dxx 41 -15.851296 1 Dy dyy
43 -15.851275 1 Dy dzz 9 14.821694 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.213628D+02
MO Center= -4.1D-01, -3.5D-05, -2.7D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.484357 1 Dy py 63 13.646306 1 Dy fxxy
68 13.646407 1 Dy fyyy 70 13.646314 1 Dy fyzz
16 12.744151 1 Dy pz 64 10.550046 1 Dy fxxz
69 10.550219 1 Dy fyyz 71 10.550046 1 Dy fzzz
18 -7.984183 1 Dy py 19 -6.172597 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.213654D+02
MO Center= -4.1D-01, 5.1D-05, -5.9D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.313710 1 Dy pz 15 -13.127123 1 Dy py
64 12.677285 1 Dy fxxz 69 12.677201 1 Dy fyyz
71 12.677304 1 Dy fzzz 63 -10.867127 1 Dy fxxy
68 -10.867112 1 Dy fyyy 70 -10.867254 1 Dy fyzz
19 -7.417233 1 Dy pz 18 6.358171 1 Dy py
Vector 148 Occ=0.000000D+00 E= 1.213718D+02
MO Center= -4.1D-01, -1.6D-05, 8.5D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.880273 1 Dy px 62 16.454661 1 Dy fxxx
65 16.454491 1 Dy fxyy 67 16.454482 1 Dy fxzz
17 -9.635503 1 Dy px 16 6.986680 1 Dy pz
64 5.783759 1 Dy fxxz 69 5.783863 1 Dy fyyz
71 5.783854 1 Dy fzzz 72 5.733296 1 Dy fxxx
Vector 149 Occ=0.000000D+00 E= 1.239328D+02
MO Center= -4.3D-01, -3.8D-07, 1.6D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.281394 1 Dy s 4 -48.805206 1 Dy s
32 -48.064210 1 Dy dxx 35 -48.077108 1 Dy dyy
37 -48.077097 1 Dy dzz 3 34.994719 1 Dy s
5 20.051233 1 Dy s 8 -17.952701 1 Dy s
2 -17.492826 1 Dy s 38 -16.467900 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209097D+02
MO Center= 1.9D+00, 2.3D-09, -4.7D-09, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978741 2 Cl s 119 -1.764768 2 Cl s
117 -1.555220 2 Cl s 121 1.116439 2 Cl s
122 1.009439 2 Cl s 120 0.786821 2 Cl s
142 -0.613809 2 Cl dxx 145 -0.613338 2 Cl dyy
147 -0.613338 2 Cl dzz 148 -0.422435 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.767172D+02
MO Center= -4.1D-01, 2.2D-07, -7.3D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.210066 1 Dy s 4 -27.522637 1 Dy s
3 27.369394 1 Dy s 32 -20.909576 1 Dy dxx
35 -20.913385 1 Dy dyy 37 -20.913386 1 Dy dzz
2 -14.173505 1 Dy s 5 13.855294 1 Dy s
38 -5.923183 1 Dy dxx 41 -5.901852 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.060563D+02
MO Center= -4.1D-01, 7.6D-09, -5.0D-08, r^2= 9.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.539739 1 Dy s 3 20.237989 1 Dy s
4 -15.674383 1 Dy s 2 -13.116864 1 Dy s
32 -9.829935 1 Dy dxx 35 -9.830936 1 Dy dyy
37 -9.830937 1 Dy dzz 5 8.549946 1 Dy s
7 -2.494466 1 Dy s 38 -2.253262 1 Dy dxx
Line search:
step= 1.00 grad=-1.9D-03 hess= 1.5D-03 energy= -1345.309278 mode=downhill
new step= 0.62 predicted energy= -1345.309501
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 Dy 66.0000 -0.40073422 0.00000000 0.00000000
2 Cl 17.0000 1.92327048 0.00000000 0.00000000
Atomic Mass
-----------
Dy 163.928800
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 255.4800652196
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
11.8053823384 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Dy Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
1.10D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1345.3094064167 5.66D-02 2.62D-02 1322.0
2 -1345.3094802361 1.56D-03 3.85D-04 1329.4
3 -1345.3094813577 4.03D-04 1.31D-04 1347.5
Total DFT energy = -1345.309481357698
One electron energy = -2493.187127361120
Coulomb energy = 1081.627079286390
Exchange-Corr. energy = -80.844016288205
Nuclear repulsion energy = 147.094583005236
Numeric. integr. density = 53.999999953180
Total iterative time = 27.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017334D+02
MO Center= 1.9D+00, -2.8D-09, 7.8D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653935 2 Cl s 117 0.411633 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.528109D+01
MO Center= -4.0D-01, -1.1D-05, 2.9D-05, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.081588 1 Dy s 5 -0.984247 1 Dy s
3 -0.582058 1 Dy s 6 -0.438521 1 Dy s
2 0.126889 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.103526D+01
MO Center= -4.0D-01, 5.4D-05, -1.7D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.490801 1 Dy py 16 0.466296 1 Dy pz
12 0.217342 1 Dy py 13 0.206491 1 Dy pz
14 -0.195843 1 Dy px 11 -0.086704 1 Dy px
21 -0.032429 1 Dy py 22 -0.030802 1 Dy pz
69 -0.026526 1 Dy fyyz 68 -0.025082 1 Dy fyyy
Vector 4 Occ=1.000000D+00 E=-1.102931D+01
MO Center= -4.0D-01, -8.5D-05, 1.6D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.487994 1 Dy py 16 -0.365068 1 Dy pz
14 0.354074 1 Dy px 12 0.216060 1 Dy py
13 -0.161635 1 Dy pz 11 0.156727 1 Dy px
21 -0.032222 1 Dy py 70 -0.025769 1 Dy fyzz
Vector 5 Occ=1.000000D+00 E=-1.101244D+01
MO Center= -4.0D-01, 2.8D-05, -1.4D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.577376 1 Dy px 16 0.382053 1 Dy pz
11 0.255441 1 Dy px 13 0.169070 1 Dy pz
15 -0.132774 1 Dy py 12 -0.058757 1 Dy py
20 -0.038387 1 Dy px 62 -0.028120 1 Dy fxxx
65 -0.027212 1 Dy fxyy 22 -0.025225 1 Dy pz
Vector 6 Occ=1.000000D+00 E=-9.648118D+00
MO Center= 1.9D+00, -1.9D-06, 6.5D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612427 2 Cl s 119 0.500766 2 Cl s
118 -0.327284 2 Cl s 117 -0.121774 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.407699D+00
MO Center= 1.9D+00, 6.8D-06, -2.2D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.232126 2 Cl px 126 0.333143 2 Cl px
125 -0.060023 2 Cl pz 133 0.052359 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.405243D+00
MO Center= 1.9D+00, -8.7D-06, 2.7D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.192243 2 Cl py 127 0.322308 2 Cl py
125 -0.315825 2 Cl pz 128 -0.085379 2 Cl pz
134 0.050684 2 Cl py 123 -0.033157 2 Cl px
Vector 9 Occ=1.000000D+00 E=-7.405230D+00
MO Center= 1.9D+00, 3.6D-06, 1.4D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.191193 2 Cl pz 128 0.322024 2 Cl pz
124 0.317030 2 Cl py 127 0.085705 2 Cl py
123 0.053298 2 Cl px 135 0.050639 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-5.965277D+00
MO Center= -4.0D-01, -2.6D-06, -2.2D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.882241 1 Dy dyz 35 0.518925 1 Dy dyy
34 0.332359 1 Dy dxz 42 0.321541 1 Dy dyz
32 -0.277263 1 Dy dxx 37 -0.242040 1 Dy dzz
41 0.188985 1 Dy dyy 33 -0.185109 1 Dy dxy
40 0.121107 1 Dy dxz 38 -0.101315 1 Dy dxx
Vector 11 Occ=1.000000D+00 E=-5.945469D+00
MO Center= -4.0D-01, 8.6D-06, -1.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.678888 1 Dy dxx 37 -0.568858 1 Dy dzz
36 0.278603 1 Dy dyz 38 0.248347 1 Dy dxx
43 -0.207261 1 Dy dzz 34 -0.185647 1 Dy dxz
33 -0.161811 1 Dy dxy 35 -0.109093 1 Dy dyy
42 0.101660 1 Dy dyz 40 -0.067629 1 Dy dxz
Vector 12 Occ=1.000000D+00 E=-5.926190D+00
MO Center= -4.0D-01, 3.4D-05, -3.5D-07, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.833679 1 Dy dyz 33 0.547717 1 Dy dxy
35 -0.461515 1 Dy dyy 37 0.331758 1 Dy dzz
42 0.304282 1 Dy dyz 34 0.233128 1 Dy dxz
39 0.200036 1 Dy dxy 41 -0.168408 1 Dy dyy
32 0.129930 1 Dy dxx 43 0.121117 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.920822D+00
MO Center= -4.0D-01, -3.3D-05, 3.9D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.088855 1 Dy dxy 39 0.397470 1 Dy dxy
34 0.375019 1 Dy dxz 36 -0.331999 1 Dy dyz
37 -0.290321 1 Dy dzz 35 0.245100 1 Dy dyy
40 0.136862 1 Dy dxz 42 -0.121076 1 Dy dyz
43 -0.105901 1 Dy dzz 41 0.089424 1 Dy dyy
Vector 14 Occ=1.000000D+00 E=-5.915396D+00
MO Center= -4.0D-01, 3.6D-06, -3.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.178572 1 Dy dxz 40 0.430442 1 Dy dxz
33 -0.427983 1 Dy dxy 36 -0.263686 1 Dy dyz
39 -0.156329 1 Dy dxy 35 -0.149817 1 Dy dyy
32 0.144584 1 Dy dxx 42 -0.096248 1 Dy dyz
46 0.093909 1 Dy dxz 41 -0.054681 1 Dy dyy
Vector 15 Occ=1.000000D+00 E=-2.259361D+00
MO Center= -4.1D-01, 1.6D-04, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721567 1 Dy s 4 -0.570792 1 Dy s
8 -0.477597 1 Dy s 3 0.268745 1 Dy s
6 0.241638 1 Dy s 9 -0.198634 1 Dy s
44 -0.170847 1 Dy dxx 47 -0.168444 1 Dy dyy
49 -0.168085 1 Dy dzz 7 -0.146365 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397687D+00
MO Center= -3.6D-01, 2.1D-04, -5.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.675065 1 Dy px 14 0.443928 1 Dy px
23 0.417351 1 Dy px 22 -0.283046 1 Dy pz
17 0.240067 1 Dy px 16 -0.192487 1 Dy pz
25 -0.167451 1 Dy pz 11 0.153947 1 Dy px
19 -0.109107 1 Dy pz 85 -0.073666 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392685D+00
MO Center= -4.0D-01, -6.0D-04, 7.5D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.661032 1 Dy py 15 0.449831 1 Dy py
24 0.392596 1 Dy py 22 0.258002 1 Dy pz
18 0.253885 1 Dy py 16 0.175586 1 Dy pz
12 0.155902 1 Dy py 25 0.153197 1 Dy pz
20 0.122799 1 Dy px 19 0.099143 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388880D+00
MO Center= -4.0D-01, 5.2D-04, -5.0D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.608715 1 Dy pz 16 0.414333 1 Dy pz
25 0.362799 1 Dy pz 21 -0.284198 1 Dy py
20 0.259206 1 Dy px 19 0.232837 1 Dy pz
15 -0.193430 1 Dy py 14 0.170539 1 Dy px
24 -0.169401 1 Dy py 23 0.161474 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.868070D-01
MO Center= 1.8D+00, 4.0D-05, -1.7D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720061 2 Cl s 120 -0.402972 2 Cl s
122 0.302681 2 Cl s 119 -0.223185 2 Cl s
20 -0.140235 1 Dy px 50 0.122778 1 Dy dxx
118 0.109121 2 Cl s 14 -0.091313 1 Dy px
23 -0.078770 1 Dy px 148 0.072270 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.741881D-01
MO Center= -4.0D-01, 6.3D-05, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.540342 1 Dy fyyz 79 0.701218 1 Dy fyyz
63 -0.688687 1 Dy fxxy 89 0.441725 1 Dy fyyz
71 -0.409688 1 Dy fzzz 73 -0.313433 1 Dy fxxy
64 -0.310696 1 Dy fxxz 65 -0.246641 1 Dy fxyy
68 0.231271 1 Dy fyyy 83 -0.197117 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.717926D-01
MO Center= -4.0D-01, -1.1D-05, 1.3D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.341358 1 Dy fyzz 67 0.678755 1 Dy fxzz
80 0.610893 1 Dy fyzz 68 -0.471554 1 Dy fyyy
65 0.431732 1 Dy fxyy 90 0.385421 1 Dy fyzz
62 -0.370144 1 Dy fxxx 66 -0.310112 1 Dy fxyz
77 0.309674 1 Dy fxzz 69 0.239250 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.691319D-01
MO Center= -4.0D-01, -6.1D-04, 7.8D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.503010 1 Dy fxyz 65 1.012828 1 Dy fxyy
64 0.785460 1 Dy fxxz 76 0.684475 1 Dy fxyz
63 -0.604949 1 Dy fxxy 75 0.461375 1 Dy fxyy
86 0.430620 1 Dy fxyz 67 -0.368559 1 Dy fxzz
74 0.357983 1 Dy fxxz 85 0.291931 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.627555D-01
MO Center= -4.0D-01, 4.2D-04, 2.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.138918 1 Dy fxxy 64 0.990504 1 Dy fxxz
70 -0.623476 1 Dy fyzz 73 0.519379 1 Dy fxxy
71 -0.471780 1 Dy fzzz 74 0.451671 1 Dy fxxz
69 0.424206 1 Dy fyyz 83 0.328325 1 Dy fxxy
66 -0.325373 1 Dy fxyz 80 -0.284221 1 Dy fyzz
Vector 24 Occ=1.000000D+00 E=-7.568310D-01
MO Center= -4.0D-01, -1.9D-04, -8.3D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.325134 1 Dy fxyz 64 -0.878893 1 Dy fxxz
63 0.854027 1 Dy fxxy 67 -0.701070 1 Dy fxzz
76 0.604588 1 Dy fxyz 69 0.521468 1 Dy fyyz
74 -0.401090 1 Dy fxxz 73 0.389753 1 Dy fxxy
86 0.382363 1 Dy fxyz 65 0.373716 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.487444D-01
MO Center= -3.9D-01, 7.2D-04, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957971 1 Dy fxzz 70 -0.863231 1 Dy fyzz
64 -0.643892 1 Dy fxxz 65 0.642180 1 Dy fxyy
62 -0.533565 1 Dy fxxx 77 0.438118 1 Dy fxzz
80 -0.394137 1 Dy fyzz 74 -0.294386 1 Dy fxxz
75 0.293944 1 Dy fxyy 87 0.282833 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.261715D-01
MO Center= -4.0D-01, -1.2D-06, -7.7D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.765605 1 Dy fxyz 65 -1.046530 1 Dy fxyy
67 0.947960 1 Dy fxzz 76 0.808664 1 Dy fxyz
86 0.519684 1 Dy fxyz 75 -0.479412 1 Dy fxyy
77 0.434100 1 Dy fxzz 85 -0.308360 1 Dy fxyy
87 0.278669 1 Dy fxzz 64 0.204775 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.535815D-01
MO Center= 1.6D+00, 1.8D-04, -8.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512563 2 Cl px 50 -0.461377 1 Dy dxx
9 -0.342235 1 Dy s 123 -0.329905 2 Cl px
139 0.257495 2 Cl px 133 0.249125 2 Cl px
53 0.188713 1 Dy dyy 55 0.187333 1 Dy dzz
8 0.169819 1 Dy s 102 0.135809 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.248937D-01
MO Center= 1.7D+00, -2.2D-04, -1.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.415256 1 Dy dxz 138 0.416491 2 Cl pz
51 -0.347229 1 Dy dxy 137 -0.348118 2 Cl py
125 -0.254537 2 Cl pz 141 0.251055 2 Cl pz
124 0.212746 2 Cl py 140 -0.209786 2 Cl py
135 0.189106 2 Cl pz 134 -0.158058 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.247784D-01
MO Center= 1.7D+00, 2.5D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.415170 1 Dy dxy 137 0.416620 2 Cl py
52 0.346834 1 Dy dxz 138 0.348198 2 Cl pz
124 -0.254596 2 Cl py 140 0.250909 2 Cl py
125 -0.212788 2 Cl pz 141 0.209757 2 Cl pz
134 0.189157 2 Cl py 135 0.158095 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.819346D-01
MO Center= -5.3D-01, 1.3D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.493569 1 Dy s 50 -0.596735 1 Dy dxx
8 -0.397715 1 Dy s 56 -0.369379 1 Dy dxx
53 0.343054 1 Dy dyy 55 0.319026 1 Dy dzz
114 -0.244647 1 Dy gyyzz 5 0.216674 1 Dy s
4 -0.165468 1 Dy s 102 0.163844 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.063064D-01
MO Center= -4.1D-01, -2.7D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.406857 1 Dy dyz 55 -0.639597 1 Dy dzz
53 0.634825 1 Dy dyy 60 0.459541 1 Dy dyz
106 -0.427259 1 Dy gxxyz 113 -0.401386 1 Dy gyyyz
115 -0.403166 1 Dy gyzzz 36 -0.291781 1 Dy dyz
59 0.211011 1 Dy dyy 61 -0.205272 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.019474D-01
MO Center= -4.1D-01, 3.5D-04, -3.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.271683 1 Dy dyz 53 -0.702551 1 Dy dyy
55 0.702129 1 Dy dzz 60 0.426812 1 Dy dyz
106 -0.387699 1 Dy gxxyz 113 -0.364661 1 Dy gyyyz
115 -0.364401 1 Dy gyzzz 36 -0.261440 1 Dy dyz
61 0.236630 1 Dy dzz 59 -0.234819 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.792606D-01
MO Center= -5.3D-01, -3.1D-03, -6.6D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.733703 1 Dy dxy 57 0.632035 1 Dy dxy
103 -0.503735 1 Dy gxxxy 108 -0.490379 1 Dy gxyyy
110 -0.491014 1 Dy gxyzz 33 -0.362249 1 Dy dxy
52 0.335600 1 Dy dxz 45 0.210491 1 Dy dxy
140 -0.207181 2 Cl py 27 -0.176815 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.790525D-01
MO Center= -5.3D-01, 5.5D-03, 2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.731067 1 Dy dxz 58 0.631384 1 Dy dxz
104 -0.502252 1 Dy gxxxz 109 -0.490051 1 Dy gxyyz
111 -0.489807 1 Dy gxzzz 34 -0.361590 1 Dy dxz
51 -0.334630 1 Dy dxy 46 0.210001 1 Dy dxz
141 -0.207134 2 Cl pz 28 -0.175215 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.578529D-01
MO Center= -1.2D+00, 1.2D-03, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.744046 1 Dy dxx 9 0.436542 1 Dy s
26 -0.337459 1 Dy px 56 0.322532 1 Dy dxx
55 -0.299069 1 Dy dzz 53 -0.291963 1 Dy dyy
122 -0.264544 2 Cl s 20 0.259024 1 Dy px
29 -0.215468 1 Dy px 139 0.213309 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.009039D-01
MO Center= -2.5D-01, -6.7D-04, -4.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.608575 1 Dy py 51 0.508037 1 Dy dxy
30 0.471165 1 Dy py 28 0.356786 1 Dy pz
52 0.298530 1 Dy dxz 31 0.276120 1 Dy pz
21 -0.188122 1 Dy py 140 -0.157441 2 Cl py
137 -0.142874 2 Cl py 103 -0.141769 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.003566D-01
MO Center= -2.5D-01, -1.2D-03, 5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.606665 1 Dy pz 52 0.504316 1 Dy dxz
31 0.474407 1 Dy pz 27 -0.355686 1 Dy py
51 -0.295029 1 Dy dxy 30 -0.278247 1 Dy py
22 -0.187622 1 Dy pz 141 -0.156555 2 Cl pz
138 -0.142566 2 Cl pz 104 -0.140788 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.197418D-01
MO Center= 1.3D+00, 1.3D-04, 5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.229851 1 Dy s 29 1.169205 1 Dy px
129 -0.752203 2 Cl s 122 -0.616539 2 Cl s
9 -0.545827 1 Dy s 50 0.527730 1 Dy dxx
56 0.451154 1 Dy dxx 26 0.341391 1 Dy px
130 0.299063 2 Cl px 139 0.188582 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.239078D-02
MO Center= -2.0D+00, 6.0D-04, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.133521 1 Dy s 10 -1.880168 1 Dy s
29 0.753971 1 Dy px 122 -0.582961 2 Cl s
53 -0.374048 1 Dy dyy 55 -0.373101 1 Dy dzz
129 -0.331002 2 Cl s 59 -0.273733 1 Dy dyy
61 -0.274555 1 Dy dzz 139 0.247621 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.378636D-02
MO Center= 2.1D+00, 4.2D-03, -6.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.204612 2 Cl pz 131 -0.822180 2 Cl py
28 -0.657202 1 Dy pz 52 -0.561698 1 Dy dxz
27 0.449249 1 Dy py 141 -0.420295 2 Cl pz
51 0.383396 1 Dy dxy 140 0.286906 2 Cl py
109 0.245540 1 Dy gxyyz 111 0.245159 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.369657D-02
MO Center= 2.1D+00, -3.9D-03, -2.6D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.198526 2 Cl py 132 0.818736 2 Cl pz
27 -0.667237 1 Dy py 51 -0.556978 1 Dy dxy
28 -0.455092 1 Dy pz 140 -0.417975 2 Cl py
52 -0.380457 1 Dy dxz 141 -0.285482 2 Cl pz
108 0.242794 1 Dy gxyyy 110 0.243257 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.656704D-02
MO Center= 1.4D+00, 1.9D-03, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.766874 2 Cl s 29 -1.835896 1 Dy px
10 -1.633943 1 Dy s 122 -1.418534 2 Cl s
9 -0.866514 1 Dy s 139 -0.652493 2 Cl px
53 0.407840 1 Dy dyy 55 0.404975 1 Dy dzz
50 -0.396002 1 Dy dxx 114 -0.305163 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.721002D-02
MO Center= -9.0D-01, 4.1D-03, 2.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.570634 1 Dy py 30 -1.552372 1 Dy py
28 0.917953 1 Dy pz 31 -0.907694 1 Dy pz
131 0.841400 2 Cl py 51 -0.569579 1 Dy dxy
132 0.492479 2 Cl pz 93 -0.399115 1 Dy fxxy
140 -0.373345 2 Cl py 24 0.369857 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.700638D-02
MO Center= -9.0D-01, -7.0D-03, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.579160 1 Dy pz 31 -1.552039 1 Dy pz
27 -0.923704 1 Dy py 30 0.907423 1 Dy py
132 0.832626 2 Cl pz 52 -0.564170 1 Dy dxz
131 -0.486303 2 Cl py 94 -0.401239 1 Dy fxxz
25 0.372891 1 Dy pz 99 -0.373306 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.543876D-02
MO Center= 2.1D+00, -3.1D-04, -5.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.432060 2 Cl s 130 -2.644341 2 Cl px
122 -2.508787 2 Cl s 10 -1.659488 1 Dy s
29 -1.543454 1 Dy px 9 -1.047042 1 Dy s
121 0.477905 2 Cl s 59 -0.475357 1 Dy dyy
61 -0.475334 1 Dy dzz 151 0.444261 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.479053D-02
MO Center= -3.4D-01, 1.4D-04, -2.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.697890 1 Dy dyz 106 -1.773971 1 Dy gxxyz
113 -1.750940 1 Dy gyyyz 115 -1.751974 1 Dy gyzzz
53 1.723489 1 Dy dyy 55 -1.612320 1 Dy dzz
60 -1.545708 1 Dy dyz 107 0.812509 1 Dy gxxzz
112 -0.811444 1 Dy gyyyy 105 -0.787819 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.704664D-02
MO Center= -3.4D-01, 4.0D-06, 2.9D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.368664 1 Dy dyz 55 1.918333 1 Dy dzz
53 -1.837336 1 Dy dyy 106 -1.616866 1 Dy gxxyz
113 -1.595732 1 Dy gyyyz 115 -1.595790 1 Dy gyzzz
60 -1.390460 1 Dy dyz 105 0.910107 1 Dy gxxyy
116 -0.905209 1 Dy gzzzz 107 -0.892577 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.936312D-02
MO Center= 1.9D-01, -1.3D-04, 7.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.588129 1 Dy s 26 2.599897 1 Dy px
29 -1.283896 1 Dy px 50 1.174529 1 Dy dxx
55 -0.939953 1 Dy dzz 53 -0.895212 1 Dy dyy
139 0.826837 2 Cl px 122 -0.820949 2 Cl s
10 -0.713688 1 Dy s 114 0.709616 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.219336D-02
MO Center= -5.3D-02, 3.7D-03, 1.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.957508 1 Dy dxy 57 -2.653024 1 Dy dxy
103 -2.357986 1 Dy gxxxy 108 -2.343436 1 Dy gxyyy
110 -2.342267 1 Dy gxyzz 131 0.771978 2 Cl py
52 -0.731984 1 Dy dxz 30 -0.655907 1 Dy py
45 -0.596910 1 Dy dxy 58 0.391423 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.228248D-02
MO Center= -5.4D-02, -3.7D-03, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.960188 1 Dy dxz 58 -2.653039 1 Dy dxz
104 -2.359328 1 Dy gxxxz 109 -2.343689 1 Dy gxyyz
111 -2.344749 1 Dy gxzzz 132 0.771562 2 Cl pz
51 0.731278 1 Dy dxy 31 -0.655543 1 Dy pz
46 -0.597619 1 Dy dxz 57 -0.391436 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.382567D-01
MO Center= -1.9D-01, -1.6D-04, 5.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.521546 2 Cl s 9 -4.075728 1 Dy s
26 -4.095424 1 Dy px 122 2.965218 2 Cl s
56 -2.816381 1 Dy dxx 10 -2.209040 1 Dy s
29 -2.062880 1 Dy px 139 -1.819121 2 Cl px
53 -1.661716 1 Dy dyy 55 -1.666669 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.111027D-01
MO Center= 9.4D-02, 2.5D-04, -6.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.259721 1 Dy s 56 -5.175411 1 Dy dxx
129 4.157481 2 Cl s 59 -3.930395 1 Dy dyy
61 -3.929876 1 Dy dzz 26 -2.167886 1 Dy px
130 -2.050101 2 Cl px 8 -1.451376 1 Dy s
29 -1.128316 1 Dy px 53 -1.086628 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.496489D-01
MO Center= 1.5D+00, -5.1D-04, 5.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.409912 2 Cl s 9 -3.356888 1 Dy s
139 -2.911808 2 Cl px 130 1.595604 2 Cl px
53 1.532280 1 Dy dyy 55 1.529144 1 Dy dzz
121 -1.397215 2 Cl s 50 1.344807 1 Dy dxx
114 -1.219579 1 Dy gyyzz 92 -1.129939 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.563880D-01
MO Center= 1.4D+00, 1.3D-03, 1.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.437379 1 Dy fxxy 149 -1.136645 2 Cl dxy
51 0.951274 1 Dy dxy 131 0.795249 2 Cl py
140 -0.664534 2 Cl py 108 -0.640101 1 Dy gxyyy
110 -0.640276 1 Dy gxyzz 27 -0.629346 1 Dy py
24 -0.542772 1 Dy py 103 -0.527051 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.564346D-01
MO Center= 1.4D+00, -1.5D-04, -4.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.437275 1 Dy fxxz 150 -1.136449 2 Cl dxz
52 0.951540 1 Dy dxz 132 0.796047 2 Cl pz
141 -0.665836 2 Cl pz 109 -0.640680 1 Dy gxyyz
111 -0.640326 1 Dy gxzzz 28 -0.630168 1 Dy pz
25 -0.543849 1 Dy pz 104 -0.527131 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.607409D-01
MO Center= 1.6D+00, -1.9D-04, -4.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045859 2 Cl dyz 96 0.931702 1 Dy fxyz
54 0.514809 1 Dy dyz 151 0.466618 2 Cl dyy
153 -0.468132 2 Cl dzz 95 0.415361 1 Dy fxyy
97 -0.417396 1 Dy fxzz 60 -0.305010 1 Dy dyz
113 -0.279376 1 Dy gyyyz 115 -0.279250 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.611340D-01
MO Center= 1.6D+00, -4.3D-04, -6.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936445 2 Cl dyz 96 0.822033 1 Dy fxyz
151 -0.524225 2 Cl dyy 153 0.523543 2 Cl dzz
54 0.467300 1 Dy dyz 95 -0.460289 1 Dy fxyy
97 0.459397 1 Dy fxzz 60 -0.274216 1 Dy dyz
55 0.262349 1 Dy dzz 53 -0.260256 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205498D-01
MO Center= 1.8D+00, 2.0D-03, -2.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.877020 2 Cl pz 140 -1.391637 2 Cl py
132 -1.223717 2 Cl pz 131 0.907374 2 Cl py
138 -0.838569 2 Cl pz 137 0.621728 2 Cl py
52 -0.397736 1 Dy dxz 31 0.369950 1 Dy pz
51 0.294729 1 Dy dxy 94 0.287702 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206847D-01
MO Center= 1.8D+00, -1.2D-03, -4.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.877104 2 Cl py 141 1.391481 2 Cl pz
131 -1.224289 2 Cl py 132 -0.907455 2 Cl pz
137 -0.838710 2 Cl py 138 -0.621722 2 Cl pz
51 -0.399871 1 Dy dxy 30 0.368949 1 Dy py
52 -0.296576 1 Dy dxz 93 0.283940 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.603004D-01
MO Center= 2.1D+00, -1.1D-03, 4.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.015314 2 Cl s 129 -4.746330 2 Cl s
121 -3.076663 2 Cl s 9 2.381025 1 Dy s
148 -2.238848 2 Cl dxx 151 -1.638931 2 Cl dyy
153 -1.639161 2 Cl dzz 26 1.504611 1 Dy px
10 1.316389 1 Dy s 139 1.219564 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.375842D-01
MO Center= -4.4D-01, -1.6D-03, -7.8D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.697206 1 Dy py 98 -2.957026 1 Dy fyyy
100 -2.951665 1 Dy fyzz 27 2.916907 1 Dy py
93 -2.689541 1 Dy fxxy 25 2.225481 1 Dy pz
83 -1.973675 1 Dy fxxy 88 -1.955079 1 Dy fyyy
90 -1.956021 1 Dy fyzz 99 -1.881618 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.382903D-01
MO Center= -4.4D-01, 1.9D-03, -3.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.704438 1 Dy pz 101 -2.965652 1 Dy fzzz
99 -2.938967 1 Dy fyyz 28 2.916490 1 Dy pz
94 -2.693932 1 Dy fxxz 24 -2.228437 1 Dy py
84 -1.976250 1 Dy fxxz 89 -1.960332 1 Dy fyyz
91 -1.957443 1 Dy fzzz 22 1.833361 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.429099D-01
MO Center= -4.1D-01, 1.8D-04, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391070 1 Dy fyyz 101 -0.859499 1 Dy fzzz
69 -0.489612 1 Dy fyyz 89 -0.250013 1 Dy fyyz
100 -0.236458 1 Dy fyzz 24 0.173844 1 Dy py
71 0.162323 1 Dy fzzz 27 0.134052 1 Dy py
93 -0.129740 1 Dy fxxy 98 -0.104983 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.433999D-01
MO Center= -4.1D-01, 7.3D-05, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482741 1 Dy fyzz 98 -0.770413 1 Dy fyyy
70 -0.489867 1 Dy fyzz 90 -0.192205 1 Dy fyzz
68 0.164049 1 Dy fyyy 101 -0.105519 1 Dy fzzz
88 0.102156 1 Dy fyyy 25 0.091186 1 Dy pz
122 -0.074887 2 Cl s 110 -0.073493 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.700871D-01
MO Center= 4.3D-01, -4.3D-04, 2.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.744210 2 Cl s 9 -8.214479 1 Dy s
26 -4.970503 1 Dy px 121 -3.623637 2 Cl s
23 -2.929690 1 Dy px 92 2.589981 1 Dy fxxx
139 -2.555752 2 Cl px 97 2.346981 1 Dy fxzz
95 2.328613 1 Dy fxyy 53 2.121196 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.864779D-01
MO Center= -1.3D-01, 2.5D-05, -2.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830906 1 Dy fxyz 95 1.293370 1 Dy fxyy
97 -1.234456 1 Dy fxzz 66 -0.566310 1 Dy fxyz
152 -0.446909 2 Cl dyz 54 -0.267887 1 Dy dyz
67 0.253811 1 Dy fxzz 65 -0.251876 1 Dy fxyy
86 -0.227557 1 Dy fxyz 151 -0.220354 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.895164D-01
MO Center= -1.4D-01, -1.8D-05, -6.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535338 1 Dy fxyz 97 1.426762 1 Dy fxzz
95 -1.412606 1 Dy fxyy 66 -0.514195 1 Dy fxyz
152 -0.394918 2 Cl dyz 65 0.288175 1 Dy fxyy
67 -0.287690 1 Dy fxzz 54 -0.237787 1 Dy dyz
153 -0.225908 2 Cl dzz 86 -0.215558 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.198918D-01
MO Center= 6.7D-01, 2.0D-05, 9.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.586494 1 Dy s 56 -5.851670 1 Dy dxx
59 -4.547649 1 Dy dyy 61 -4.547041 1 Dy dzz
53 -4.261336 1 Dy dyy 55 -4.265792 1 Dy dzz
95 3.774489 1 Dy fxyy 97 3.776912 1 Dy fxzz
26 -3.731093 1 Dy px 23 -3.414501 1 Dy px
Vector 69 Occ=0.000000D+00 E= 6.569984D-01
MO Center= 8.3D-02, -5.1D-04, 6.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.634395 1 Dy dxy 93 -2.464002 1 Dy fxxy
108 -1.793474 1 Dy gxyyy 110 -1.793166 1 Dy gxyzz
103 -1.346687 1 Dy gxxxy 149 -1.039635 2 Cl dxy
57 -1.015016 1 Dy dxy 45 -0.795768 1 Dy dxy
140 0.766072 2 Cl py 52 0.736711 1 Dy dxz
Vector 70 Occ=0.000000D+00 E= 6.571906D-01
MO Center= 8.2D-02, 4.2D-04, 2.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.632630 1 Dy dxz 94 -2.463047 1 Dy fxxz
109 -1.792007 1 Dy gxyyz 111 -1.792433 1 Dy gxzzz
104 -1.345711 1 Dy gxxxz 150 -1.039256 2 Cl dxz
58 -1.014626 1 Dy dxz 46 -0.795218 1 Dy dxz
141 0.765923 2 Cl pz 51 -0.735932 1 Dy dxy
Vector 71 Occ=0.000000D+00 E= 7.960955D-01
MO Center= -2.1D-01, 2.5D-05, -4.6D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.316015 1 Dy s 122 -7.193319 2 Cl s
50 -4.283072 1 Dy dxx 59 -2.944991 1 Dy dyy
61 -2.943409 1 Dy dzz 26 2.722579 1 Dy px
129 -2.452343 2 Cl s 121 2.399165 2 Cl s
139 2.400071 2 Cl px 102 2.190082 1 Dy gxxxx
Vector 72 Occ=0.000000D+00 E= 9.213531D-01
MO Center= -5.1D-01, 1.4D-04, -2.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 70.924934 1 Dy s 53 -20.921879 1 Dy dyy
55 -20.895595 1 Dy dzz 56 -20.174678 1 Dy dxx
59 -19.912153 1 Dy dyy 61 -19.914371 1 Dy dzz
50 -18.620340 1 Dy dxx 114 11.081022 1 Dy gyyzz
105 9.899144 1 Dy gxxyy 107 9.883017 1 Dy gxxzz
Vector 73 Occ=0.000000D+00 E= 1.043660D+00
MO Center= -4.0D-01, -8.2D-05, 5.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.448292 1 Dy dyz 106 -10.545084 1 Dy gxxyz
113 -10.527795 1 Dy gyyyz 115 -10.526075 1 Dy gyzzz
55 -7.965865 1 Dy dzz 53 7.885442 1 Dy dyy
48 -5.043271 1 Dy dyz 107 4.813293 1 Dy gxxzz
116 4.790342 1 Dy gzzzz 105 -4.766491 1 Dy gxxyy
Vector 74 Occ=0.000000D+00 E= 1.048984D+00
MO Center= -4.0D-01, -1.5D-05, -5.6D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.907107 1 Dy dyz 106 -9.618734 1 Dy gxxyz
113 -9.605354 1 Dy gyyyz 115 -9.604842 1 Dy gyzzz
53 -8.763951 1 Dy dyy 55 8.746461 1 Dy dzz
105 5.299843 1 Dy gxxyy 107 -5.288196 1 Dy gxxzz
112 5.287933 1 Dy gyyyy 116 -5.285333 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.164651D+00
MO Center= -2.9D-01, 1.4D-04, 1.9D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.887792 1 Dy dxy 103 -14.662671 1 Dy gxxxy
108 -13.970573 1 Dy gxyyy 110 -13.969489 1 Dy gxyzz
45 -6.907010 1 Dy dxy 52 4.261336 1 Dy dxz
104 -2.615627 1 Dy gxxxz 109 -2.501558 1 Dy gxyyz
111 -2.489116 1 Dy gxzzz 57 -2.105193 1 Dy dxy
Vector 76 Occ=0.000000D+00 E= 1.164993D+00
MO Center= -2.9D-01, -3.1D-04, -2.8D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 23.890725 1 Dy dxz 104 -14.665018 1 Dy gxxxz
109 -13.972327 1 Dy gxyyz 111 -13.972921 1 Dy gxzzz
46 -6.907562 1 Dy dxz 51 -4.259517 1 Dy dxy
103 2.614692 1 Dy gxxxy 110 2.501637 1 Dy gxyzz
108 2.487667 1 Dy gxyyy 58 -2.104968 1 Dy dxz
Vector 77 Occ=0.000000D+00 E= 1.293656D+00
MO Center= -6.9D-02, 2.9D-05, 2.7D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.792317 1 Dy s 53 -14.128405 1 Dy dyy
55 -14.146370 1 Dy dzz 114 12.577679 1 Dy gyyzz
112 6.284818 1 Dy gyyyy 116 6.295644 1 Dy gzzzz
56 -6.245632 1 Dy dxx 59 -4.907765 1 Dy dyy
61 -4.906565 1 Dy dzz 122 -4.364876 2 Cl s
Vector 78 Occ=0.000000D+00 E= 1.478589D+00
MO Center= -4.0D-01, -1.1D-05, 5.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.643683 1 Dy gyyyz 115 -2.599038 1 Dy gyzzz
114 2.037801 1 Dy gyyzz 116 -0.355038 1 Dy gzzzz
112 -0.337227 1 Dy gyyyy 110 0.182003 1 Dy gxyzz
106 -0.153636 1 Dy gxxyz 25 -0.090335 1 Dy pz
107 0.064861 1 Dy gxxzz 9 0.056937 1 Dy s
Vector 79 Occ=0.000000D+00 E= 1.478596D+00
MO Center= -4.0D-01, -1.1D-05, 5.5D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.895208 1 Dy gyyzz 115 1.379128 1 Dy gyzzz
113 -1.351669 1 Dy gyyyz 112 -0.683278 1 Dy gyyyy
116 -0.665683 1 Dy gzzzz 9 -0.170419 1 Dy s
109 -0.161749 1 Dy gxyyz 50 0.099679 1 Dy dxx
24 0.092571 1 Dy py 107 -0.092105 1 Dy gxxzz
Vector 80 Occ=0.000000D+00 E= 1.491198D+00
MO Center= -3.9D-01, -7.5D-04, -3.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.897022 1 Dy gxyyz 111 -1.941827 1 Dy gxzzz
110 1.293879 1 Dy gxyzz 105 -0.864400 1 Dy gxxyy
107 0.805261 1 Dy gxxzz 106 -0.779559 1 Dy gxxyz
108 -0.406318 1 Dy gxyyy 115 0.211644 1 Dy gyzzz
116 -0.194540 1 Dy gzzzz 9 -0.161966 1 Dy s
Vector 81 Occ=0.000000D+00 E= 1.491380D+00
MO Center= -3.9D-01, 1.3D-03, -3.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.803274 1 Dy gxyzz 108 -1.962038 1 Dy gxyyy
106 -1.723357 1 Dy gxxyz 109 -1.578097 1 Dy gxyyz
111 0.525429 1 Dy gxzzz 9 -0.476974 1 Dy s
115 0.405166 1 Dy gyzzz 122 0.301616 2 Cl s
105 -0.283030 1 Dy gxxyy 113 0.245985 1 Dy gyyyz
Vector 82 Occ=0.000000D+00 E= 1.493005D+00
MO Center= -3.5D-01, -5.7D-04, 4.1D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.551993 1 Dy gxxyz 107 -2.110154 1 Dy gxxzz
105 1.997884 1 Dy gxxyy 110 1.866408 1 Dy gxyzz
109 1.183970 1 Dy gxyyz 115 -0.893457 1 Dy gyzzz
113 -0.807797 1 Dy gyyyz 108 -0.565574 1 Dy gxyyy
111 -0.455916 1 Dy gxzzz 112 -0.426739 1 Dy gyyyy
Vector 83 Occ=0.000000D+00 E= 1.494808D+00
MO Center= -3.5D-01, -1.7D-04, 1.3D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.316086 1 Dy gxxyz 105 -2.419566 1 Dy gxxyy
107 2.391379 1 Dy gxxzz 109 -0.851640 1 Dy gxyyz
113 -0.818866 1 Dy gyyyz 115 -0.776220 1 Dy gyzzz
110 0.654949 1 Dy gxyzz 116 -0.459607 1 Dy gzzzz
112 0.428515 1 Dy gyyyy 111 0.310863 1 Dy gxzzz
Vector 84 Occ=0.000000D+00 E= 1.499105D+00
MO Center= 1.0D+00, 1.4D-04, -1.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.437197 1 Dy s 122 -10.036635 2 Cl s
50 -6.750558 1 Dy dxx 53 -4.168178 1 Dy dyy
55 -4.168846 1 Dy dzz 23 3.642498 1 Dy px
59 -3.627974 1 Dy dyy 61 -3.627993 1 Dy dzz
151 3.374643 2 Cl dyy 153 3.374893 2 Cl dzz
Vector 85 Occ=0.000000D+00 E= 1.541821D+00
MO Center= -1.3D-01, -7.5D-06, 7.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.726240 1 Dy py 110 -2.970439 1 Dy gxyzz
108 -2.950931 1 Dy gxyyy 103 2.003886 1 Dy gxxxy
88 -1.648833 1 Dy fyyy 90 -1.648399 1 Dy fyzz
98 -1.634648 1 Dy fyyy 100 -1.635019 1 Dy fyzz
51 1.545845 1 Dy dxy 93 -1.395812 1 Dy fxxy
Vector 86 Occ=0.000000D+00 E= 1.541922D+00
MO Center= -1.2D-01, -2.0D-04, 1.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.676537 1 Dy pz 109 -2.966003 1 Dy gxyyz
111 -2.956715 1 Dy gxzzz 104 2.006390 1 Dy gxxxz
89 -1.628176 1 Dy fyyz 91 -1.628297 1 Dy fzzz
99 -1.613773 1 Dy fyyz 101 -1.613655 1 Dy fzzz
52 1.547517 1 Dy dxz 94 -1.373947 1 Dy fxxz
Vector 87 Occ=0.000000D+00 E= 1.573491D+00
MO Center= -5.9D-01, -3.0D-03, 2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 26.979777 1 Dy s 50 -12.988604 1 Dy dxx
23 -11.633019 1 Dy px 53 -10.915238 1 Dy dyy
55 -10.906359 1 Dy dzz 105 8.639307 1 Dy gxxyy
107 8.632391 1 Dy gxxzz 56 -7.635076 1 Dy dxx
59 -7.413316 1 Dy dyy 61 -7.413799 1 Dy dzz
Vector 88 Occ=0.000000D+00 E= 1.594599D+00
MO Center= -3.6D-01, -7.9D-03, -3.7D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.374010 1 Dy py 25 6.479588 1 Dy pz
93 -4.852926 1 Dy fxxy 83 -4.801608 1 Dy fxxy
98 -4.773558 1 Dy fyyy 100 -4.774554 1 Dy fyzz
88 -4.699480 1 Dy fyyy 90 -4.697855 1 Dy fyzz
94 -2.764869 1 Dy fxxz 84 -2.735256 1 Dy fxxz
Vector 89 Occ=0.000000D+00 E= 1.595632D+00
MO Center= -3.7D-01, 1.1D-02, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.380664 1 Dy pz 24 -6.499188 1 Dy py
94 -4.853197 1 Dy fxxz 84 -4.804885 1 Dy fxxz
99 -4.776637 1 Dy fyyz 101 -4.775501 1 Dy fzzz
89 -4.702042 1 Dy fyyz 91 -4.703888 1 Dy fzzz
93 2.771286 1 Dy fxxy 83 2.744101 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.678550D+00
MO Center= 4.8D-01, -4.6D-04, 1.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 48.276612 1 Dy s 53 -19.217954 1 Dy dyy
55 -19.208771 1 Dy dzz 50 -19.097405 1 Dy dxx
114 13.392898 1 Dy gyyzz 59 -12.796100 1 Dy dyy
61 -12.796599 1 Dy dzz 56 -12.702794 1 Dy dxx
105 11.067711 1 Dy gxxyy 107 11.060315 1 Dy gxxzz
Vector 91 Occ=0.000000D+00 E= 1.920327D+00
MO Center= 3.8D-01, -7.7D-05, 2.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 33.190145 1 Dy s 50 -16.638905 1 Dy dxx
53 -12.814709 1 Dy dyy 55 -12.782841 1 Dy dzz
105 10.965450 1 Dy gxxyy 107 10.944506 1 Dy gxxzz
59 -8.759389 1 Dy dyy 61 -8.760966 1 Dy dzz
114 8.104127 1 Dy gyyzz 56 -8.009068 1 Dy dxx
Vector 92 Occ=0.000000D+00 E= 2.110678D+00
MO Center= 1.7D+00, -2.5D-04, -2.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.218961 1 Dy dxy 137 -1.972534 2 Cl py
108 -1.935043 1 Dy gxyyy 110 -1.934670 1 Dy gxyzz
134 1.801440 2 Cl py 140 1.255168 2 Cl py
83 1.000885 1 Dy fxxy 103 -0.747479 1 Dy gxxxy
124 -0.701194 2 Cl py 24 -0.677461 1 Dy py
Vector 93 Occ=0.000000D+00 E= 2.110728D+00
MO Center= 1.7D+00, 5.5D-04, -2.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.213015 1 Dy dxz 138 -1.973119 2 Cl pz
109 -1.930532 1 Dy gxyyz 111 -1.931463 1 Dy gxzzz
135 1.801929 2 Cl pz 141 1.255303 2 Cl pz
84 0.997477 1 Dy fxxz 104 -0.743170 1 Dy gxxxz
125 -0.701374 2 Cl pz 25 -0.677972 1 Dy pz
Vector 94 Occ=0.000000D+00 E= 2.134454D+00
MO Center= 8.2D-01, -8.4D-04, 5.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.543695 1 Dy fxyz 96 -1.190511 1 Dy fxyz
85 1.139156 1 Dy fxyy 87 -1.138407 1 Dy fxzz
146 1.029916 2 Cl dyz 54 0.935861 1 Dy dyz
66 -0.804977 1 Dy fxyz 113 -0.732079 1 Dy gyyyz
115 -0.732441 1 Dy gyzzz 152 -0.621973 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.140085D+00
MO Center= 9.5D-01, 7.5D-05, 4.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.133186 1 Dy fxyz 85 -1.190408 1 Dy fxyy
87 1.191124 1 Dy fxzz 96 -0.975601 1 Dy fxyz
146 0.969696 2 Cl dyz 54 0.842514 1 Dy dyz
66 -0.679701 1 Dy fxyz 113 -0.663729 1 Dy gyyyz
115 -0.663674 1 Dy gyzzz 152 -0.592025 2 Cl dyz
Vector 96 Occ=0.000000D+00 E= 2.176388D+00
MO Center= -4.0D-01, 2.5D-04, -4.3D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.117145 1 Dy fyyz 99 -1.654711 1 Dy fyyz
91 -1.035345 1 Dy fzzz 69 -0.964644 1 Dy fyyz
79 -0.555834 1 Dy fyyz 101 0.545491 1 Dy fzzz
71 0.319309 1 Dy fzzz 51 -0.228596 1 Dy dxy
81 0.183601 1 Dy fzzz 103 0.158388 1 Dy gxxxy
Vector 97 Occ=0.000000D+00 E= 2.178306D+00
MO Center= -4.0D-01, 1.1D-04, -1.9D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.110515 1 Dy fyzz 100 -1.648458 1 Dy fyzz
88 -1.044041 1 Dy fyyy 70 -0.962644 1 Dy fyzz
80 -0.555888 1 Dy fyzz 98 0.551553 1 Dy fyyy
68 0.322719 1 Dy fyyy 50 -0.293102 1 Dy dxx
114 -0.238802 1 Dy gyyzz 102 0.201806 1 Dy gxxxx
Vector 98 Occ=0.000000D+00 E= 2.203469D+00
MO Center= -3.9D-01, 3.2D-04, -6.0D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.961696 1 Dy dyz 106 -12.298266 1 Dy gxxyz
113 -12.261527 1 Dy gyyyz 115 -12.260667 1 Dy gyzzz
53 8.139941 1 Dy dyy 55 -8.154257 1 Dy dzz
107 5.705028 1 Dy gxxzz 112 -5.586998 1 Dy gyyyy
116 5.535735 1 Dy gzzzz 105 -5.452022 1 Dy gxxyy
Vector 99 Occ=0.000000D+00 E= 2.209342D+00
MO Center= -1.4D-01, -3.1D-03, 7.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 13.521153 1 Dy dyz 106 -9.255210 1 Dy gxxyz
113 -9.235166 1 Dy gyyyz 115 -9.234328 1 Dy gyzzz
55 7.423569 1 Dy dzz 53 -7.380681 1 Dy dyy
105 5.138272 1 Dy gxxyy 116 -5.082358 1 Dy gzzzz
112 5.027636 1 Dy gyyyy 107 -5.000977 1 Dy gxxzz
Vector 100 Occ=0.000000D+00 E= 2.209576D+00
MO Center= 1.7D-01, 4.3D-03, -8.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.851266 1 Dy dyz 51 -7.144052 1 Dy dxy
106 -6.079936 1 Dy gxxyz 113 -6.040836 1 Dy gyyyz
115 -6.041553 1 Dy gyzzz 53 -5.098264 1 Dy dyy
55 5.066498 1 Dy dzz 108 4.770096 1 Dy gxyyy
110 4.769939 1 Dy gxyzz 103 4.691175 1 Dy gxxxy
Vector 101 Occ=0.000000D+00 E= 2.210149D+00
MO Center= 4.1D-01, -1.4D-03, -7.7D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.497633 1 Dy dxz 109 -5.676304 1 Dy gxyyz
111 -5.676405 1 Dy gxzzz 104 -5.577082 1 Dy gxxxz
51 -3.436302 1 Dy dxy 108 2.295455 1 Dy gxyyy
110 2.295805 1 Dy gxyzz 103 2.255268 1 Dy gxxxy
54 -2.150580 1 Dy dyz 84 2.140910 1 Dy fxxz
Vector 102 Occ=0.000000D+00 E= 2.244323D+00
MO Center= 6.6D-01, -1.2D-04, -2.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.810302 1 Dy fxyz 96 -1.676078 1 Dy fxyz
50 -1.452949 1 Dy dxx 85 1.274277 1 Dy fxyy
87 -1.218476 1 Dy fxzz 107 1.025499 1 Dy gxxzz
95 -0.975669 1 Dy fxyy 146 -0.970095 2 Cl dyz
106 -0.873046 1 Dy gxxyz 9 0.863253 1 Dy s
Vector 103 Occ=0.000000D+00 E= 2.246965D+00
MO Center= 1.8D-01, -3.0D-04, -1.6D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.946456 1 Dy dxx 9 -7.699755 1 Dy s
102 -7.684085 1 Dy gxxxx 105 -5.729460 1 Dy gxxyy
107 -5.564682 1 Dy gxxzz 114 5.149164 1 Dy gyyzz
122 3.775927 2 Cl s 55 -2.739106 1 Dy dzz
116 2.620861 1 Dy gzzzz 53 -2.587350 1 Dy dyy
Vector 104 Occ=0.000000D+00 E= 2.251352D+00
MO Center= 5.4D-01, 1.3D-05, -2.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.646336 1 Dy fxyz 96 -1.556396 1 Dy fxyz
85 -1.487001 1 Dy fxyy 87 1.475438 1 Dy fxzz
95 0.928075 1 Dy fxyy 97 -0.814237 1 Dy fxzz
146 -0.815509 2 Cl dyz 66 -0.804941 1 Dy fxyz
106 -0.688402 1 Dy gxxyz 52 0.663733 1 Dy dxz
Vector 105 Occ=0.000000D+00 E= 2.270292D+00
MO Center= -1.8D-01, -9.3D-05, 1.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.119322 1 Dy dxy 108 -17.033473 1 Dy gxyyy
110 -17.033169 1 Dy gxyzz 103 -16.911629 1 Dy gxxxy
45 -4.279550 1 Dy dxy 57 -1.364891 1 Dy dxy
39 0.983545 1 Dy dxy 33 -0.713304 1 Dy dxy
52 0.709977 1 Dy dxz 143 0.559901 2 Cl dxy
Vector 106 Occ=0.000000D+00 E= 2.270540D+00
MO Center= -1.7D-01, -5.4D-06, 1.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 25.092195 1 Dy dxz 109 -17.015630 1 Dy gxyyz
111 -17.014980 1 Dy gxzzz 104 -16.894785 1 Dy gxxxz
46 -4.273458 1 Dy dxz 58 -1.363542 1 Dy dxz
40 0.981826 1 Dy dxz 34 -0.712764 1 Dy dxz
51 -0.689941 1 Dy dxy 144 0.560960 2 Cl dxz
Vector 107 Occ=0.000000D+00 E= 2.329624D+00
MO Center= 7.9D-01, -3.0D-05, 9.5D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 16.066427 1 Dy dxx 9 -10.494425 1 Dy s
102 -9.135670 1 Dy gxxxx 105 -5.870846 1 Dy gxxyy
114 5.893299 1 Dy gyyzz 107 -5.848979 1 Dy gxxzz
122 -4.382318 2 Cl s 8 -3.227360 1 Dy s
59 3.096565 1 Dy dyy 61 3.097897 1 Dy dzz
Vector 108 Occ=0.000000D+00 E= 2.449068D+00
MO Center= 9.7D-01, -2.1D-04, 3.6D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.003800 1 Dy dxy 108 -5.151065 1 Dy gxyyy
110 -5.151377 1 Dy gxyzz 103 -3.426069 1 Dy gxxxy
52 2.427383 1 Dy dxz 93 2.042162 1 Dy fxxy
83 -1.873744 1 Dy fxxy 109 -1.783997 1 Dy gxyyz
111 -1.785645 1 Dy gxzzz 45 -1.558389 1 Dy dxy
Vector 109 Occ=0.000000D+00 E= 2.449431D+00
MO Center= 9.6D-01, 3.4D-04, -4.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.001393 1 Dy dxz 109 -5.149733 1 Dy gxyyz
111 -5.149400 1 Dy gxzzz 104 -3.425397 1 Dy gxxxz
51 -2.424167 1 Dy dxy 94 2.045125 1 Dy fxxz
84 -1.878852 1 Dy fxxz 108 1.783291 1 Dy gxyyy
110 1.782185 1 Dy gxyzz 46 -1.557593 1 Dy dxz
Vector 110 Occ=0.000000D+00 E= 2.587293D+00
MO Center= 7.5D-01, -8.1D-05, 5.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -9.493393 1 Dy dxx 9 8.808843 1 Dy s
102 5.114955 1 Dy gxxxx 105 4.947467 1 Dy gxxyy
107 4.945564 1 Dy gxxzz 23 3.033806 1 Dy px
85 -2.871202 1 Dy fxyy 87 -2.873948 1 Dy fxzz
59 -2.417498 1 Dy dyy 61 -2.417596 1 Dy dzz
Vector 111 Occ=0.000000D+00 E= 3.233211D+00
MO Center= 6.5D-01, 2.9D-05, -1.5D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 15.666627 1 Dy dxx 114 13.993759 1 Dy gyyzz
53 -10.631624 1 Dy dyy 55 -10.629110 1 Dy dzz
9 9.246602 1 Dy s 8 -8.184759 1 Dy s
102 -7.782393 1 Dy gxxxx 112 6.997572 1 Dy gyyyy
116 6.995749 1 Dy gzzzz 92 4.142845 1 Dy fxxx
Vector 112 Occ=0.000000D+00 E= 3.626753D+00
MO Center= -7.4D-01, -1.1D-04, 1.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 32.145397 1 Dy s 50 -27.860158 1 Dy dxx
105 23.450368 1 Dy gxxyy 107 23.447733 1 Dy gxxzz
53 -15.711785 1 Dy dyy 55 -15.708207 1 Dy dzz
114 15.463627 1 Dy gyyzz 102 14.784502 1 Dy gxxxx
59 -8.382510 1 Dy dyy 61 -8.382626 1 Dy dzz
Vector 113 Occ=0.000000D+00 E= 3.920341D+00
MO Center= -4.0D-01, -2.4D-03, -1.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.596831 1 Dy py 21 13.426310 1 Dy py
83 -11.632874 1 Dy fxxy 88 -11.647977 1 Dy fyyy
90 -11.645252 1 Dy fyzz 25 9.016195 1 Dy pz
22 8.293174 1 Dy pz 84 -7.185219 1 Dy fxxz
89 -7.200733 1 Dy fyyz 91 -7.192239 1 Dy fzzz
Vector 114 Occ=0.000000D+00 E= 3.922115D+00
MO Center= -4.0D-01, 3.4D-03, -5.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.586861 1 Dy pz 22 13.427812 1 Dy pz
84 -11.631172 1 Dy fxxz 89 -11.641016 1 Dy fyyz
91 -11.644262 1 Dy fzzz 24 -9.017237 1 Dy py
21 -8.300756 1 Dy py 83 7.190286 1 Dy fxxy
88 7.196745 1 Dy fyyy 90 7.200391 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.981675D+00
MO Center= 9.9D-02, -9.8D-04, 5.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.670668 1 Dy px 20 14.588646 1 Dy px
85 -13.426122 1 Dy fxyy 87 -13.425209 1 Dy fxzz
82 -13.167164 1 Dy fxxx 9 12.874623 1 Dy s
50 -11.321755 1 Dy dxx 105 8.018838 1 Dy gxxyy
107 8.018254 1 Dy gxxzz 92 -6.439908 1 Dy fxxx
Vector 116 Occ=0.000000D+00 E= 4.345367D+00
MO Center= 1.8D+00, -1.5D-05, 1.0D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.021270 2 Cl s 121 6.834840 2 Cl s
23 -5.586582 1 Dy px 20 -4.449309 1 Dy px
82 4.174514 1 Dy fxxx 148 -4.135071 2 Cl dxx
85 4.024462 1 Dy fxyy 87 4.024155 1 Dy fxzz
151 -4.026858 2 Cl dyy 153 -4.026857 2 Cl dzz
Vector 117 Occ=0.000000D+00 E= 6.996758D+00
MO Center= -4.0D-01, -1.5D-05, -7.8D-05, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.734380 1 Dy fyyz 89 -2.590487 1 Dy fyyz
69 -1.979996 1 Dy fyyz 81 -1.219589 1 Dy fzzz
91 0.872899 1 Dy fzzz 99 0.838934 1 Dy fyyz
71 0.649857 1 Dy fzzz 77 0.319248 1 Dy fxzz
75 -0.314345 1 Dy fxyy 101 -0.268696 1 Dy fzzz
Vector 118 Occ=0.000000D+00 E= 7.000541D+00
MO Center= -4.0D-01, 1.4D-04, -2.3D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.647369 1 Dy fyzz 90 -2.544228 1 Dy fyzz
70 -1.936522 1 Dy fyzz 78 -1.237656 1 Dy fyyy
76 -0.978428 1 Dy fxyz 88 0.870070 1 Dy fyyy
100 0.815145 1 Dy fyzz 86 0.686773 1 Dy fxyz
68 0.657556 1 Dy fyyy 66 0.518473 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.010134D+00
MO Center= -4.0D-01, -1.1D-04, 1.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.453452 1 Dy fxyz 86 -3.124203 1 Dy fxyz
66 -2.361756 1 Dy fxyz 75 2.032094 1 Dy fxyy
77 -1.938648 1 Dy fxzz 85 -1.418463 1 Dy fxyy
87 1.367104 1 Dy fxzz 65 -1.075640 1 Dy fxyy
67 1.030134 1 Dy fxzz 96 1.013172 1 Dy fxyz
Vector 120 Occ=0.000000D+00 E= 7.034741D+00
MO Center= -4.0D-01, -4.5D-05, 4.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.046724 1 Dy fxyz 86 -2.834111 1 Dy fxyz
77 2.265801 1 Dy fxzz 75 -2.253265 1 Dy fxyy
66 -2.150247 1 Dy fxyz 85 1.580853 1 Dy fxyy
87 -1.584057 1 Dy fxzz 65 1.197747 1 Dy fxyy
67 -1.203488 1 Dy fxzz 96 0.918511 1 Dy fxyz
Vector 121 Occ=0.000000D+00 E= 7.068569D+00
MO Center= -4.2D-01, 7.9D-04, -9.7D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.553633 1 Dy fxxy 83 -2.657918 1 Dy fxxy
63 -1.874280 1 Dy fxxy 74 1.502484 1 Dy fxxz
84 -1.132630 1 Dy fxxz 93 0.987947 1 Dy fxxy
80 -0.923363 1 Dy fyzz 78 -0.905156 1 Dy fyyy
51 0.835870 1 Dy dxy 64 -0.793388 1 Dy fxxz
Vector 122 Occ=0.000000D+00 E= 7.071346D+00
MO Center= -4.3D-01, -1.3D-03, 2.5D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.552507 1 Dy fxxz 84 -2.642887 1 Dy fxxz
64 -1.872773 1 Dy fxxz 73 -1.518077 1 Dy fxxy
83 1.120126 1 Dy fxxy 94 0.989281 1 Dy fxxz
79 -0.941306 1 Dy fyyz 81 -0.894702 1 Dy fzzz
52 0.850016 1 Dy dxz 63 0.799302 1 Dy fxxy
Vector 123 Occ=0.000000D+00 E= 7.111728D+00
MO Center= -4.0D-01, 4.5D-04, 6.3D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.627663 1 Dy dyz 42 -3.106710 1 Dy dyz
106 -2.874877 1 Dy gxxyz 113 -2.875831 1 Dy gyyyz
115 -2.875830 1 Dy gyzzz 53 1.646068 1 Dy dyy
55 -1.621828 1 Dy dzz 48 1.591409 1 Dy dyz
36 1.531467 1 Dy dyz 41 -1.468488 1 Dy dyy
Vector 124 Occ=0.000000D+00 E= 7.132575D+00
MO Center= -4.0D-01, -3.6D-03, -4.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.185495 1 Dy dyz 42 -2.738777 1 Dy dyz
106 -2.525307 1 Dy gxxyz 113 -2.526195 1 Dy gyyyz
115 -2.526173 1 Dy gyzzz 55 1.942863 1 Dy dzz
53 -1.685086 1 Dy dyy 43 -1.633187 1 Dy dzz
116 -1.542651 1 Dy gzzzz 41 1.485998 1 Dy dyy
Vector 125 Occ=0.000000D+00 E= 7.138102D+00
MO Center= -4.9D-01, -4.3D-02, -7.6D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.215111 1 Dy dxz 40 -2.007107 1 Dy dxz
104 -1.789075 1 Dy gxxxz 109 -1.767024 1 Dy gxyyz
111 -1.766977 1 Dy gxzzz 77 1.619189 1 Dy fxzz
75 1.610009 1 Dy fxyy 114 -1.479527 1 Dy gyyzz
51 1.413189 1 Dy dxy 87 -1.365464 1 Dy fxzz
Vector 126 Occ=0.000000D+00 E= 7.139763D+00
MO Center= -4.1D-01, 7.1D-02, 7.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.248753 1 Dy dxy 39 -3.811050 1 Dy dxy
103 -3.416853 1 Dy gxxxy 108 -3.387828 1 Dy gxyyy
110 -3.388141 1 Dy gxyzz 45 1.989995 1 Dy dxy
33 1.876746 1 Dy dxy 55 -0.959737 1 Dy dzz
75 -0.852815 1 Dy fxyy 77 -0.856031 1 Dy fxzz
Vector 127 Occ=0.000000D+00 E= 7.142776D+00
MO Center= -4.2D-01, -2.5D-02, 7.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.068804 1 Dy dxz 40 -3.639101 1 Dy dxz
104 -3.267503 1 Dy gxxxz 109 -3.244163 1 Dy gxyyz
111 -3.244201 1 Dy gxzzz 46 1.897381 1 Dy dxz
34 1.792557 1 Dy dxz 51 -1.378321 1 Dy dxy
39 1.234414 1 Dy dxy 103 1.107466 1 Dy gxxxy
Vector 128 Occ=0.000000D+00 E= 7.281891D+00
MO Center= -3.9D-01, -7.6D-05, 3.4D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.956600 1 Dy s 9 -11.836663 1 Dy s
105 -9.717134 1 Dy gxxyy 107 -9.695644 1 Dy gxxzz
114 -9.292535 1 Dy gyyzz 50 7.290380 1 Dy dxx
53 6.887411 1 Dy dyy 55 6.860416 1 Dy dzz
6 -5.847011 1 Dy s 102 -5.352101 1 Dy gxxxx
Vector 129 Occ=0.000000D+00 E= 7.380037D+00
MO Center= -2.5D-01, -1.7D-04, -8.4D-04, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 7.321326 1 Dy dxx 105 -6.545327 1 Dy gxxyy
107 -6.554182 1 Dy gxxzz 9 -6.147070 1 Dy s
114 -4.459257 1 Dy gyyzz 8 4.156835 1 Dy s
44 -3.711361 1 Dy dxx 53 3.557831 1 Dy dyy
55 3.568912 1 Dy dzz 102 -3.575212 1 Dy gxxxx
Vector 130 Occ=0.000000D+00 E= 8.288181D+00
MO Center= -6.2D-01, -1.7D-04, 2.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.164143 1 Dy s 9 -16.630882 1 Dy s
105 -15.254601 1 Dy gxxyy 107 -15.252396 1 Dy gxxzz
6 -14.377757 1 Dy s 114 -13.917753 1 Dy gyyzz
50 12.166606 1 Dy dxx 53 9.989576 1 Dy dyy
55 9.986846 1 Dy dzz 20 8.943829 1 Dy px
Vector 131 Occ=0.000000D+00 E= 8.463176D+00
MO Center= -4.0D-01, -3.2D-03, -2.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.757484 1 Dy py 22 19.815977 1 Dy pz
83 -17.270585 1 Dy fxxy 88 -17.289708 1 Dy fyyy
90 -17.285282 1 Dy fyzz 18 -11.962251 1 Dy py
24 11.875078 1 Dy py 84 -10.776162 1 Dy fxxz
89 -10.797699 1 Dy fyyz 91 -10.784485 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.466137D+00
MO Center= -4.0D-01, 4.6D-03, -7.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.738362 1 Dy pz 21 -19.822729 1 Dy py
84 -17.261253 1 Dy fxxz 89 -17.271759 1 Dy fyyz
91 -17.276937 1 Dy fzzz 19 -11.951263 1 Dy pz
25 11.864392 1 Dy pz 83 10.781078 1 Dy fxxy
88 10.788203 1 Dy fyyy 90 10.794286 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.556448D+00
MO Center= -1.8D-01, -1.2D-03, 7.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.830506 1 Dy px 82 -20.457685 1 Dy fxxx
85 -20.528386 1 Dy fxyy 87 -20.526994 1 Dy fxzz
23 14.934190 1 Dy px 17 -14.056679 1 Dy px
9 7.312275 1 Dy s 50 -5.888502 1 Dy dxx
105 5.753706 1 Dy gxxyy 107 5.753254 1 Dy gxxzz
Vector 134 Occ=0.000000D+00 E= 1.412985D+01
MO Center= 1.9D+00, -1.2D-07, 4.2D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.971011 2 Cl s 122 4.531359 2 Cl s
119 -3.141534 2 Cl s 142 -2.592471 2 Cl dxx
145 -2.588874 2 Cl dyy 147 -2.588874 2 Cl dzz
151 -1.905856 2 Cl dyy 153 -1.905856 2 Cl dzz
148 -1.890176 2 Cl dxx 120 1.368161 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.739523D+01
MO Center= -4.0D-01, 1.1D-03, 7.2D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.942379 1 Dy py 22 20.563102 1 Dy pz
83 -15.150553 1 Dy fxxy 88 -15.153347 1 Dy fyyy
90 -15.153535 1 Dy fyzz 73 -11.769711 1 Dy fxxy
78 -11.768711 1 Dy fyyy 80 -11.768484 1 Dy fyzz
84 -9.753261 1 Dy fxxz 89 -9.754609 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.740056D+01
MO Center= -4.0D-01, -1.8D-03, 2.8D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.800814 1 Dy pz 21 -20.584514 1 Dy py
84 -15.083023 1 Dy fxxz 89 -15.086257 1 Dy fyyz
91 -15.086017 1 Dy fzzz 74 -11.719371 1 Dy fxxz
79 -11.717816 1 Dy fyyz 81 -11.718109 1 Dy fzzz
83 9.763171 1 Dy fxxy 88 9.765191 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.746139D+01
MO Center= -4.4D-01, 7.3D-04, -3.7D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.429416 1 Dy px 82 -18.446832 1 Dy fxxx
85 -18.444982 1 Dy fxyy 87 -18.445087 1 Dy fxzz
72 -14.025736 1 Dy fxxx 75 -14.026978 1 Dy fxyy
77 -14.026843 1 Dy fxzz 23 10.023286 1 Dy px
14 4.497593 1 Dy px 17 3.838750 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.849656D+01
MO Center= -3.8D-01, -5.3D-05, 2.5D-04, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.231763 1 Dy s 8 -22.487235 1 Dy s
5 -21.328848 1 Dy s 9 15.272162 1 Dy s
105 13.681430 1 Dy gxxyy 107 13.681508 1 Dy gxxzz
114 12.599834 1 Dy gyyzz 50 -10.455382 1 Dy dxx
38 -10.378728 1 Dy dxx 41 -10.268467 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.568731D+01
MO Center= 1.9D+00, -2.2D-06, 2.4D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -2.471824 2 Cl pz 125 -2.449013 2 Cl pz
127 2.401442 2 Cl py 124 2.379281 2 Cl py
135 1.745234 2 Cl pz 134 -1.695542 2 Cl py
138 -0.918492 2 Cl pz 137 0.892340 2 Cl py
141 0.445196 2 Cl pz 140 -0.432520 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.568735D+01
MO Center= 1.9D+00, 1.1D-06, 1.2D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.471824 2 Cl py 124 2.449014 2 Cl py
128 2.401442 2 Cl pz 125 2.379281 2 Cl pz
134 -1.745237 2 Cl py 135 -1.695543 2 Cl pz
137 0.918495 2 Cl py 138 0.892341 2 Cl pz
140 -0.445198 2 Cl py 141 -0.432521 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.697371D+01
MO Center= 1.9D+00, 5.7D-07, -1.4D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.610205 1 Dy s 123 3.569878 2 Cl px
126 3.560803 2 Cl px 50 3.159824 1 Dy dxx
133 -2.786581 2 Cl px 53 -2.163418 1 Dy dyy
55 -2.163421 1 Dy dzz 114 2.088073 1 Dy gyyzz
136 2.032300 2 Cl px 20 -1.882298 1 Dy px
Vector 142 Occ=0.000000D+00 E= 4.821204D+01
MO Center= -4.0D-01, 7.1D-05, 4.6D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 20.912202 1 Dy py 18 15.960954 1 Dy py
73 -13.984539 1 Dy fxxy 78 -13.983809 1 Dy fyyy
80 -13.983733 1 Dy fyzz 22 13.180395 1 Dy pz
19 10.059754 1 Dy pz 83 -9.725994 1 Dy fxxy
88 -9.727891 1 Dy fyyy 90 -9.727936 1 Dy fyzz
Vector 143 Occ=0.000000D+00 E= 4.821797D+01
MO Center= -4.0D-01, -1.2D-04, 1.9D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.859782 1 Dy pz 19 15.922190 1 Dy pz
74 -13.950106 1 Dy fxxz 79 -13.949246 1 Dy fyyz
81 -13.949334 1 Dy fzzz 21 -13.188564 1 Dy py
18 -10.066782 1 Dy py 84 -9.701561 1 Dy fxxz
89 -9.703534 1 Dy fyyz 91 -9.703482 1 Dy fzzz
Vector 144 Occ=0.000000D+00 E= 4.830103D+01
MO Center= -4.0D-01, 4.5D-05, -2.3D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.197577 1 Dy px 17 18.713027 1 Dy px
72 -16.631185 1 Dy fxxx 75 -16.629642 1 Dy fxyy
77 -16.629622 1 Dy fxzz 82 -11.868089 1 Dy fxxx
85 -11.874439 1 Dy fxyy 87 -11.874451 1 Dy fxzz
62 -9.621475 1 Dy fxxx 65 -9.621794 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.190976D+01
MO Center= -4.2D-01, 5.4D-07, -9.6D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.409765 1 Dy s 32 -33.365079 1 Dy dxx
35 -33.382248 1 Dy dyy 37 -33.382238 1 Dy dzz
4 -22.355793 1 Dy s 8 -20.545988 1 Dy s
38 -15.943317 1 Dy dxx 41 -15.850103 1 Dy dyy
43 -15.850118 1 Dy dzz 9 14.869884 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.223647D+02
MO Center= -4.0D-01, -4.7D-05, -2.2D-04, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.305481 1 Dy px 62 14.334660 1 Dy fxxx
65 14.334649 1 Dy fxyy 67 14.334643 1 Dy fxzz
16 -11.878651 1 Dy pz 64 -9.841182 1 Dy fxxz
69 -9.841168 1 Dy fyyz 71 -9.841177 1 Dy fzzz
17 -8.432147 1 Dy px 19 5.784974 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.223682D+02
MO Center= -4.0D-01, 1.3D-04, 3.1D-05, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.646418 1 Dy py 63 16.276564 1 Dy fxxy
68 16.276502 1 Dy fyyy 70 16.276506 1 Dy fyzz
18 -9.567648 1 Dy py 14 6.196780 1 Dy px
73 5.716762 1 Dy fxxy 78 5.716886 1 Dy fyyy
80 5.716884 1 Dy fyzz 62 5.132960 1 Dy fxxx
Vector 148 Occ=0.000000D+00 E= 1.223743D+02
MO Center= -4.0D-01, -8.3D-05, 1.9D-04, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.831093 1 Dy pz 64 13.944048 1 Dy fxxz
69 13.943991 1 Dy fyyz 71 13.943983 1 Dy fzzz
14 10.452146 1 Dy px 62 8.657741 1 Dy fxxx
65 8.657728 1 Dy fxyy 67 8.657753 1 Dy fxzz
19 -8.196193 1 Dy pz 15 -7.394903 1 Dy py
Vector 149 Occ=0.000000D+00 E= 1.237837D+02
MO Center= -4.1D-01, 1.4D-06, -3.5D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.468656 1 Dy s 4 -48.841693 1 Dy s
32 -48.119375 1 Dy dxx 35 -48.132827 1 Dy dyy
37 -48.132832 1 Dy dzz 3 35.014875 1 Dy s
5 20.034456 1 Dy s 8 -17.983352 1 Dy s
2 -17.503406 1 Dy s 38 -16.503905 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209091D+02
MO Center= 1.9D+00, 3.9D-09, -1.3D-08, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978760 2 Cl s 119 -1.764869 2 Cl s
117 -1.555224 2 Cl s 121 1.114563 2 Cl s
122 1.018910 2 Cl s 120 0.786528 2 Cl s
142 -0.614263 2 Cl dxx 145 -0.613704 2 Cl dyy
147 -0.613704 2 Cl dzz 148 -0.423721 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.767084D+02
MO Center= -4.0D-01, 7.3D-08, -3.1D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.286054 1 Dy s 4 -27.562451 1 Dy s
3 27.420901 1 Dy s 32 -20.938726 1 Dy dxx
35 -20.942699 1 Dy dyy 37 -20.942698 1 Dy dzz
2 -14.209074 1 Dy s 5 13.869993 1 Dy s
38 -5.934730 1 Dy dxx 41 -5.912640 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.091444D+02
MO Center= -4.0D-01, 3.1D-09, -2.1D-08, r^2= 9.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.358158 1 Dy s 3 20.165331 1 Dy s
4 -15.599157 1 Dy s 2 -13.077423 1 Dy s
32 -9.765851 1 Dy dxx 35 -9.766877 1 Dy dyy
37 -9.766877 1 Dy dzz 5 8.519441 1 Dy s
7 -2.481711 1 Dy s 38 -2.232587 1 Dy dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017332D+02
MO Center= 1.9D+00, -2.1D-09, 4.8D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653934 2 Cl s 117 0.411634 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.503317D+01
MO Center= -4.0D-01, -3.6D-06, 4.7D-06, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.066318 1 Dy s 5 -0.975701 1 Dy s
3 -0.568661 1 Dy s 6 -0.406748 1 Dy s
2 0.116175 1 Dy s 1 -0.040604 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.076692D+01
MO Center= -4.0D-01, 1.6D-05, -1.8D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.566880 1 Dy py 16 0.420909 1 Dy pz
12 0.247833 1 Dy py 13 0.184025 1 Dy pz
14 -0.105883 1 Dy px 11 -0.046308 1 Dy px
21 -0.041044 1 Dy py 22 -0.030492 1 Dy pz
Vector 4 Occ=1.000000D+00 E=-1.076368D+01
MO Center= -4.0D-01, -2.5D-05, 5.5D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.513581 1 Dy pz 15 -0.428163 1 Dy py
14 -0.250570 1 Dy px 13 0.224461 1 Dy pz
12 -0.187125 1 Dy py 11 -0.109572 1 Dy px
22 -0.037089 1 Dy pz 21 0.030911 1 Dy py
Vector 5 Occ=1.000000D+00 E=-1.075338D+01
MO Center= -4.0D-01, 8.3D-06, -4.1D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.660455 1 Dy px 11 0.288512 1 Dy px
16 0.262611 1 Dy pz 13 0.114662 1 Dy pz
15 -0.071634 1 Dy py 20 -0.048477 1 Dy px
12 -0.031266 1 Dy py
Vector 6 Occ=1.000000D+00 E=-9.647928D+00
MO Center= 1.9D+00, -9.6D-07, 1.9D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612455 2 Cl s 119 0.500745 2 Cl s
118 -0.327282 2 Cl s 117 -0.121773 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.406714D+00
MO Center= 1.9D+00, 1.3D-06, 2.3D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.233702 2 Cl px 126 0.333569 2 Cl px
133 0.052450 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.405291D+00
MO Center= 1.9D+00, 1.8D-06, -1.6D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.916861 2 Cl py 125 -0.825627 2 Cl pz
127 0.247863 2 Cl py 128 -0.223199 2 Cl pz
134 0.038976 2 Cl py 135 -0.035097 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.405280D+00
MO Center= 1.9D+00, -2.2D-06, -2.4D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.916843 2 Cl pz 124 0.825622 2 Cl py
128 0.247858 2 Cl pz 127 0.223198 2 Cl py
135 0.038974 2 Cl pz 134 0.035096 2 Cl py
Vector 10 Occ=1.000000D+00 E=-5.666981D+00
MO Center= -4.0D-01, -1.7D-06, 7.1D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.725339 1 Dy dyz 33 -0.585354 1 Dy dxy
34 -0.457488 1 Dy dxz 37 0.401177 1 Dy dzz
35 -0.388273 1 Dy dyy 42 0.271394 1 Dy dyz
39 -0.218869 1 Dy dxy 40 -0.171036 1 Dy dxz
43 0.150045 1 Dy dzz 41 -0.145307 1 Dy dyy
Vector 11 Occ=1.000000D+00 E=-5.649745D+00
MO Center= -4.0D-01, -5.2D-05, 7.4D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.046743 1 Dy dxz 33 -0.715176 1 Dy dxy
40 0.392552 1 Dy dxz 39 -0.268250 1 Dy dxy
36 -0.158982 1 Dy dyz 35 -0.149941 1 Dy dyy
46 0.088398 1 Dy dxz 37 0.075951 1 Dy dzz
32 0.073637 1 Dy dxx 45 -0.060368 1 Dy dxy
Vector 12 Occ=1.000000D+00 E=-5.648386D+00
MO Center= -4.0D-01, 4.2D-05, -1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.908567 1 Dy dxy 34 0.561179 1 Dy dxz
36 0.488937 1 Dy dyz 39 0.341039 1 Dy dxy
35 -0.310949 1 Dy dyy 37 0.241452 1 Dy dzz
40 0.210602 1 Dy dxz 42 0.183655 1 Dy dyz
41 -0.116719 1 Dy dyy 43 0.090763 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.630953D+00
MO Center= -4.0D-01, 8.2D-06, -6.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.922458 1 Dy dyz 37 -0.503793 1 Dy dzz
42 0.348704 1 Dy dyz 35 0.332811 1 Dy dyy
43 -0.190240 1 Dy dzz 34 0.187281 1 Dy dxz
32 0.171448 1 Dy dxx 33 -0.142700 1 Dy dxy
41 0.125964 1 Dy dyy 48 0.077521 1 Dy dyz
Vector 14 Occ=1.000000D+00 E=-5.625035D+00
MO Center= -4.0D-01, 7.9D-06, -8.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.725624 1 Dy dxx 35 -0.429791 1 Dy dyy
37 -0.294311 1 Dy dzz 38 0.274811 1 Dy dxx
36 -0.235496 1 Dy dyz 34 -0.211662 1 Dy dxz
41 -0.162361 1 Dy dyy 43 -0.110876 1 Dy dzz
42 -0.089410 1 Dy dyz 40 -0.080318 1 Dy dxz
Vector 15 Occ=1.000000D+00 E=-2.224383D+00
MO Center= -4.0D-01, 2.1D-05, -3.2D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731576 1 Dy s 4 -0.437923 1 Dy s
8 -0.410113 1 Dy s 9 -0.335120 1 Dy s
44 -0.191813 1 Dy dxx 47 -0.191706 1 Dy dyy
49 -0.191513 1 Dy dzz 1 0.176547 1 Dy s
50 0.160858 1 Dy dxx 7 -0.145981 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318970D+00
MO Center= -3.4D-01, -2.3D-04, 3.0D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.637349 1 Dy px 23 0.434218 1 Dy px
14 0.428025 1 Dy px 22 -0.268715 1 Dy pz
17 0.207207 1 Dy px 16 -0.183740 1 Dy pz
25 -0.171632 1 Dy pz 11 0.147600 1 Dy px
19 -0.091871 1 Dy pz 121 0.091793 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315510D+00
MO Center= -4.0D-01, 1.3D-03, -8.0D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.671671 1 Dy py 15 0.459424 1 Dy py
24 0.429567 1 Dy py 18 0.229249 1 Dy py
22 0.188017 1 Dy pz 12 0.158306 1 Dy py
16 0.128424 1 Dy pz 25 0.119872 1 Dy pz
19 0.064107 1 Dy pz 83 -0.050838 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.314318D+00
MO Center= -3.9D-01, -1.1D-03, 6.6D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.616425 1 Dy pz 16 0.422156 1 Dy pz
25 0.395530 1 Dy pz 20 0.261022 1 Dy px
19 0.210401 1 Dy pz 21 -0.191771 1 Dy py
23 0.178700 1 Dy px 14 0.175544 1 Dy px
13 0.145414 1 Dy pz 15 -0.131493 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.826794D-01
MO Center= 1.8D+00, 6.9D-05, -3.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717666 2 Cl s 120 -0.401436 2 Cl s
122 0.302180 2 Cl s 119 -0.222480 2 Cl s
20 -0.157233 1 Dy px 50 0.142509 1 Dy dxx
118 0.108743 2 Cl s 14 -0.105216 1 Dy px
23 -0.097364 1 Dy px 148 0.069713 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.253230D-01
MO Center= -2.8D-01, 6.0D-04, -2.8D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318250 1 Dy s 70 0.682169 1 Dy fyzz
1 -0.565397 1 Dy s 50 -0.520915 1 Dy dxx
3 0.474258 1 Dy s 53 -0.450927 1 Dy dyy
55 -0.452764 1 Dy dzz 105 0.437114 1 Dy gxxyy
107 0.437684 1 Dy gxxzz 65 -0.423378 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.956511D-01
MO Center= -4.0D-01, 2.7D-04, 3.9D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752751 1 Dy fxyz 65 -0.985133 1 Dy fxyy
67 0.984391 1 Dy fxzz 76 0.816515 1 Dy fxyz
86 0.562793 1 Dy fxyz 75 -0.458628 1 Dy fxyy
77 0.458780 1 Dy fxzz 85 -0.316184 1 Dy fxyy
87 0.316189 1 Dy fxzz 96 0.230411 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.477414D-01
MO Center= 1.4D+00, -2.0D-03, 7.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484783 2 Cl px 9 -0.339761 1 Dy s
50 -0.340746 1 Dy dxx 65 0.315102 1 Dy fxyy
70 -0.316003 1 Dy fyzz 123 -0.311011 2 Cl px
67 0.294869 1 Dy fxzz 139 0.249544 2 Cl px
133 0.234138 2 Cl px 53 0.218261 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.249921D-01
MO Center= 1.7D+00, -2.9D-03, 6.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.496653 2 Cl py 51 0.432103 1 Dy dxy
124 -0.303824 2 Cl py 140 0.301735 2 Cl py
134 0.225932 2 Cl py 138 -0.224916 2 Cl pz
52 -0.196409 1 Dy dxz 110 -0.164940 1 Dy gxyzz
108 -0.163743 1 Dy gxyyy 125 0.137589 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.248718D-01
MO Center= 1.7D+00, 1.5D-03, 1.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.496418 2 Cl pz 52 0.431920 1 Dy dxz
125 -0.303669 2 Cl pz 141 0.301587 2 Cl pz
135 0.225826 2 Cl pz 137 0.225437 2 Cl py
51 0.195405 1 Dy dxy 109 -0.165135 1 Dy gxyyz
111 -0.163514 1 Dy gxzzz 124 -0.137906 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.644596D-01
MO Center= -3.9D-01, 5.5D-03, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.980736 1 Dy fyzz 6 -0.734860 1 Dy s
80 0.477840 1 Dy fyzz 64 0.442819 1 Dy fxxz
55 0.427493 1 Dy dzz 53 0.422641 1 Dy dyy
114 -0.350071 1 Dy gyyzz 90 0.345997 1 Dy fyzz
9 0.343936 1 Dy s 1 0.320772 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.478547D-01
MO Center= -4.1D-01, -1.6D-04, 8.5D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.905301 1 Dy fxyy 70 0.718042 1 Dy fyzz
67 0.694368 1 Dy fxzz 62 -0.532326 1 Dy fxxx
75 0.439662 1 Dy fxyy 64 0.356541 1 Dy fxxz
80 0.348439 1 Dy fyzz 77 0.336654 1 Dy fxzz
85 0.314889 1 Dy fxyy 72 -0.256269 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.462280D-01
MO Center= -4.0D-01, -6.2D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.288239 1 Dy fyyz 63 -0.913104 1 Dy fxxy
79 0.627083 1 Dy fyyz 89 0.457281 1 Dy fyyz
73 -0.444175 1 Dy fxxy 71 -0.395519 1 Dy fzzz
83 -0.325985 1 Dy fxxy 68 0.256017 1 Dy fyyy
66 0.250662 1 Dy fxyz 99 0.250743 1 Dy fyyz
Vector 28 Occ=0.000000D+00 E=-3.275705D-01
MO Center= -4.1D-01, -4.5D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.329228 1 Dy fxyz 64 0.826775 1 Dy fxxz
67 -0.741031 1 Dy fxzz 76 0.651483 1 Dy fxyz
65 0.572063 1 Dy fxyy 69 -0.553566 1 Dy fyyz
86 0.476847 1 Dy fxyz 74 0.403239 1 Dy fxxz
63 -0.362265 1 Dy fxxy 77 -0.362311 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.130727D-01
MO Center= -4.3D-01, 1.0D-02, -3.8D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005491 1 Dy fxxz 63 0.826197 1 Dy fxxy
70 -0.603531 1 Dy fyzz 66 -0.576348 1 Dy fxyz
74 0.492955 1 Dy fxxz 71 -0.475545 1 Dy fzzz
69 0.420171 1 Dy fyyz 73 0.405092 1 Dy fxxy
84 0.365914 1 Dy fxxz 83 0.300259 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.060243D-01
MO Center= -4.3D-01, -4.3D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.164821 1 Dy fxyz 63 0.921154 1 Dy fxxy
69 0.645659 1 Dy fyyz 64 -0.603127 1 Dy fxxz
67 -0.574741 1 Dy fxzz 76 0.574228 1 Dy fxyz
73 0.452575 1 Dy fxxy 86 0.423354 1 Dy fxyz
65 0.405115 1 Dy fxyy 83 0.336826 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.648504D-01
MO Center= -4.0D-01, -2.7D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.168614 1 Dy dyz 53 -0.646799 1 Dy dyy
55 0.647864 1 Dy dzz 60 0.467188 1 Dy dyz
113 -0.317659 1 Dy gyyyz 115 -0.316859 1 Dy gyzzz
106 -0.301456 1 Dy gxxyz 59 -0.258201 1 Dy dyy
61 0.259294 1 Dy dzz 36 -0.244677 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.625027D-01
MO Center= -3.9D-01, -1.8D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.285803 1 Dy dyz 53 0.584900 1 Dy dyy
55 -0.578112 1 Dy dzz 60 0.524623 1 Dy dyz
113 -0.347817 1 Dy gyyyz 115 -0.343620 1 Dy gyzzz
106 -0.341744 1 Dy gxxyz 36 -0.268719 1 Dy dyz
59 0.239587 1 Dy dyy 61 -0.234875 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.542593D-01
MO Center= -5.1D-01, 2.0D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.527890 1 Dy dxz 51 -0.781287 1 Dy dxy
58 0.635631 1 Dy dxz 104 -0.433515 1 Dy gxxxz
111 -0.431365 1 Dy gxzzz 109 -0.427045 1 Dy gxyyz
57 -0.325028 1 Dy dxy 34 -0.305595 1 Dy dxz
110 0.227905 1 Dy gxyzz 103 0.221994 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.538924D-01
MO Center= -5.1D-01, 4.2D-03, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.524264 1 Dy dxy 52 0.778107 1 Dy dxz
57 0.633407 1 Dy dxy 103 -0.431816 1 Dy gxxxy
108 -0.429609 1 Dy gxyyy 110 -0.425747 1 Dy gxyzz
58 0.323330 1 Dy dxz 33 -0.305691 1 Dy dxy
109 -0.228228 1 Dy gxyyz 104 -0.220100 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.388123D-01
MO Center= -3.7D-01, -1.0D-03, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.979314 1 Dy dxx 56 0.506467 1 Dy dxx
6 -0.458598 1 Dy s 9 -0.389961 1 Dy s
122 -0.343404 2 Cl s 107 -0.287263 1 Dy gxxzz
102 -0.284482 1 Dy gxxxx 105 -0.283522 1 Dy gxxyy
139 0.243633 2 Cl px 20 0.213448 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.320555D-01
MO Center= -1.4D+00, -7.1D-03, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.043799 1 Dy s 6 0.951681 1 Dy s
8 -0.565911 1 Dy s 1 -0.383874 1 Dy s
3 0.385367 1 Dy s 4 -0.381427 1 Dy s
55 -0.377872 1 Dy dzz 53 -0.366183 1 Dy dyy
114 0.305249 1 Dy gyyzz 2 -0.289997 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.773407D-01
MO Center= -2.6D-01, 9.1D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.554881 1 Dy pz 28 0.511524 1 Dy pz
52 0.469230 1 Dy dxz 30 -0.344398 1 Dy py
27 -0.317477 1 Dy py 51 -0.291376 1 Dy dxy
22 -0.163548 1 Dy pz 58 0.156223 1 Dy dxz
141 -0.145263 2 Cl pz 138 -0.139975 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.766427D-01
MO Center= -2.6D-01, -6.3D-03, 3.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.557704 1 Dy py 27 0.508461 1 Dy py
51 0.466512 1 Dy dxy 31 0.346158 1 Dy pz
28 0.315602 1 Dy pz 52 0.289426 1 Dy dxz
21 -0.163673 1 Dy py 57 0.153832 1 Dy dxy
140 -0.144113 2 Cl py 137 -0.139593 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.097971D-01
MO Center= 1.4D+00, 3.5D-05, 2.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.164465 1 Dy px 10 1.113190 1 Dy s
122 -0.722321 2 Cl s 9 -0.623332 1 Dy s
129 -0.616242 2 Cl s 50 0.587691 1 Dy dxx
56 0.536390 1 Dy dxx 130 0.362956 2 Cl px
26 0.230509 1 Dy px 139 0.154970 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.967079D-02
MO Center= -1.9D+00, -5.5D-04, 9.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.369525 1 Dy s 10 -2.095417 1 Dy s
122 -0.676339 2 Cl s 53 -0.661620 1 Dy dyy
55 -0.659826 1 Dy dzz 29 0.645575 1 Dy px
114 0.504500 1 Dy gyyzz 6 0.476347 1 Dy s
50 -0.445119 1 Dy dxx 105 0.436673 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.172121D-02
MO Center= 2.1D+00, -7.8D-05, -3.4D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.363970 2 Cl pz 131 -0.817258 2 Cl py
52 -0.636585 1 Dy dxz 28 -0.503397 1 Dy pz
141 -0.465557 2 Cl pz 51 0.381335 1 Dy dxy
27 0.301730 1 Dy py 140 0.278932 2 Cl py
109 0.276715 1 Dy gxyyz 111 0.277556 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.153379D-02
MO Center= 2.1D+00, 1.1D-04, -9.9D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.365971 2 Cl py 132 0.818483 2 Cl pz
51 -0.633691 1 Dy dxy 27 -0.500248 1 Dy py
140 -0.466243 2 Cl py 52 -0.379799 1 Dy dxz
28 -0.299612 1 Dy pz 141 -0.279391 2 Cl pz
108 0.276182 1 Dy gxyyy 110 0.275355 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038111D-02
MO Center= 1.1D+00, 7.0D-04, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.015381 2 Cl s 29 -2.058975 1 Dy px
10 -1.815838 1 Dy s 122 -1.337682 2 Cl s
9 -0.837243 1 Dy s 139 -0.678769 2 Cl px
50 -0.411934 1 Dy dxx 55 0.342544 1 Dy dzz
53 0.338855 1 Dy dyy 114 -0.249667 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.413447D-02
MO Center= -8.8D-01, 8.8D-03, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.716354 1 Dy pz 31 -1.498430 1 Dy pz
27 -1.080701 1 Dy py 30 0.943506 1 Dy py
132 0.654431 2 Cl pz 99 -0.451090 1 Dy fyyz
101 -0.451040 1 Dy fzzz 25 0.441101 1 Dy pz
52 -0.434542 1 Dy dxz 94 -0.433071 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.366642D-02
MO Center= -8.8D-01, -7.4D-03, -4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.719920 1 Dy py 30 -1.497580 1 Dy py
28 1.082556 1 Dy pz 31 -0.942603 1 Dy pz
131 0.651634 2 Cl py 98 -0.453227 1 Dy fyyy
100 -0.453623 1 Dy fyzz 24 0.444227 1 Dy py
93 -0.434240 1 Dy fxxy 51 -0.431486 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-9.984533D-03
MO Center= 2.1D+00, -1.3D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.532077 2 Cl s 130 -2.721557 2 Cl px
122 -2.419404 2 Cl s 29 -1.527499 1 Dy px
10 -1.479804 1 Dy s 9 -1.456926 1 Dy s
59 -0.479222 1 Dy dyy 61 -0.479030 1 Dy dzz
121 0.456917 2 Cl s 151 0.426938 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.799580D-02
MO Center= 4.3D-01, -5.9D-04, 2.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.002206 1 Dy s 26 2.807569 1 Dy px
50 1.178565 1 Dy dxx 55 -1.148248 1 Dy dzz
53 -1.114577 1 Dy dyy 29 -1.063622 1 Dy px
139 1.016528 2 Cl px 122 -0.998178 2 Cl s
114 0.891762 1 Dy gyyzz 10 -0.692535 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.950132D-02
MO Center= -3.3D-01, 4.4D-05, -2.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.610301 1 Dy dyz 55 2.082683 1 Dy dzz
53 -1.994311 1 Dy dyy 106 -1.737336 1 Dy gxxyz
113 -1.728950 1 Dy gyyyz 115 -1.728047 1 Dy gyzzz
60 -1.380801 1 Dy dyz 116 -0.993378 1 Dy gzzzz
105 0.985290 1 Dy gxxyy 107 -0.976550 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.081718D-02
MO Center= -3.3D-01, -2.3D-04, -1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.086944 1 Dy dyz 106 -1.975635 1 Dy gxxyz
113 -1.956068 1 Dy gyyyz 115 -1.953787 1 Dy gyzzz
53 1.874662 1 Dy dyy 55 -1.760594 1 Dy dzz
60 -1.553993 1 Dy dyz 112 -0.891278 1 Dy gyyyy
107 0.885376 1 Dy gxxzz 105 -0.871794 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.067091D-01
MO Center= -1.1D-01, 5.8D-04, -7.8D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.787855 1 Dy dxz 51 -2.488779 1 Dy dxy
58 -2.397068 1 Dy dxz 104 -2.289340 1 Dy gxxxz
109 -2.266106 1 Dy gxyyz 111 -2.269458 1 Dy gxzzz
57 1.245722 1 Dy dxy 103 1.190038 1 Dy gxxxy
110 1.186000 1 Dy gxyzz 108 1.176850 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.068682D-01
MO Center= -1.1D-01, 1.5D-04, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.784853 1 Dy dxy 52 2.485947 1 Dy dxz
57 -2.396932 1 Dy dxy 103 -2.288660 1 Dy gxxxy
108 -2.268245 1 Dy gxyyy 110 -2.265008 1 Dy gxyzz
58 -1.245615 1 Dy dxz 104 -1.189044 1 Dy gxxxz
109 -1.184693 1 Dy gxyyz 111 -1.175974 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579398D-01
MO Center= -1.8D-01, 1.2D-04, -2.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.044616 2 Cl s 26 -4.429097 1 Dy px
56 -3.566215 1 Dy dxx 9 -3.200193 1 Dy s
122 3.214366 2 Cl s 29 -2.209842 1 Dy px
10 -2.116938 1 Dy s 130 -1.923547 2 Cl px
139 -1.878657 2 Cl px 53 -1.789391 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.436616D-01
MO Center= 1.8D+00, 2.7D-04, -1.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.761009 1 Dy s 59 -4.219815 1 Dy dyy
61 -4.218428 1 Dy dzz 56 -3.898446 1 Dy dxx
129 2.510736 2 Cl s 122 -2.324735 2 Cl s
130 -2.304951 2 Cl px 50 -2.031482 1 Dy dxx
53 -1.887236 1 Dy dyy 55 -1.891782 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.633319D-01
MO Center= 1.6D+00, -1.4D-03, -2.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.941104 2 Cl dyz 96 0.764278 1 Dy fxyz
54 0.567650 1 Dy dyz 153 0.531662 2 Cl dzz
151 -0.523614 2 Cl dyy 95 -0.427645 1 Dy fxyy
97 0.429524 1 Dy fxzz 53 -0.318888 1 Dy dyy
55 0.317929 1 Dy dzz 113 -0.308565 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.651993D-01
MO Center= 1.6D+00, -9.8D-04, 9.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.050575 2 Cl dyz 96 0.782945 1 Dy fxyz
54 0.638499 1 Dy dyz 151 0.481760 2 Cl dyy
153 -0.462009 2 Cl dzz 95 0.354565 1 Dy fxyy
97 -0.348764 1 Dy fxzz 113 -0.347290 1 Dy gyyyz
115 -0.347209 1 Dy gyzzz 60 -0.336155 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.671218D-01
MO Center= 1.2D+00, 6.7D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.738413 1 Dy s 122 1.668651 2 Cl s
56 -1.548173 1 Dy dxx 94 -1.170549 1 Dy fxxz
139 -1.055971 2 Cl px 150 0.959165 2 Cl dxz
59 -0.885433 1 Dy dyy 61 -0.858462 1 Dy dzz
52 -0.841296 1 Dy dxz 132 -0.793635 2 Cl pz
Vector 57 Occ=0.000000D+00 E= 2.678640D-01
MO Center= 1.6D+00, -1.9D-02, -5.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.304529 1 Dy fxxy 149 -1.074236 2 Cl dxy
51 0.954200 1 Dy dxy 131 0.899592 2 Cl py
140 -0.848957 2 Cl py 27 -0.646308 1 Dy py
108 -0.638037 1 Dy gxyyy 110 -0.638644 1 Dy gxyzz
24 -0.605790 1 Dy py 103 -0.512327 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.692057D-01
MO Center= 7.4D-02, -4.6D-02, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.115310 1 Dy s 122 3.397474 2 Cl s
56 -3.350457 1 Dy dxx 139 -2.141459 2 Cl px
59 -1.980719 1 Dy dyy 61 -1.989365 1 Dy dzz
8 -1.507138 1 Dy s 129 1.451805 2 Cl s
121 -1.091290 2 Cl s 26 -1.000821 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.259136D-01
MO Center= 1.7D+00, -1.2D-03, 1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.013483 2 Cl pz 132 -1.283932 2 Cl pz
140 -1.069618 2 Cl py 138 -0.893551 2 Cl pz
131 0.681871 2 Cl py 28 -0.475573 1 Dy pz
94 0.475567 1 Dy fxxz 137 0.474674 2 Cl py
52 -0.448086 1 Dy dxz 31 0.436413 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.262674D-01
MO Center= 1.7D+00, 7.3D-04, -3.9D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.011894 2 Cl py 131 -1.281213 2 Cl py
141 1.069320 2 Cl pz 137 -0.892492 2 Cl py
132 -0.681150 2 Cl pz 27 -0.480821 1 Dy py
93 0.479541 1 Dy fxxy 138 -0.474364 2 Cl pz
51 -0.441611 1 Dy dxy 30 0.436845 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.625310D-01
MO Center= 2.1D+00, -4.9D-04, 1.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.335238 2 Cl s 129 -4.651068 2 Cl s
121 -3.186834 2 Cl s 9 2.426692 1 Dy s
148 -2.296436 2 Cl dxx 151 -1.701554 2 Cl dyy
153 -1.701396 2 Cl dzz 10 1.322179 1 Dy s
26 1.278642 1 Dy px 139 1.113688 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.641321D-01
MO Center= -4.3D-01, 3.4D-03, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.809580 1 Dy pz 101 -2.979121 1 Dy fzzz
99 -2.963009 1 Dy fyyz 28 2.850570 1 Dy pz
94 -2.769986 1 Dy fxxz 24 -2.327394 1 Dy py
84 -2.007377 1 Dy fxxz 89 -1.988151 1 Dy fyyz
91 -1.987056 1 Dy fzzz 100 1.904031 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.648919D-01
MO Center= -4.3D-01, -2.3D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.812892 1 Dy py 98 -2.983688 1 Dy fyyy
100 -2.955326 1 Dy fyzz 27 2.851182 1 Dy py
93 -2.775502 1 Dy fxxy 25 2.327031 1 Dy pz
83 -2.009720 1 Dy fxxy 88 -1.989128 1 Dy fyyy
90 -1.991705 1 Dy fyzz 21 1.864791 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.812233D-01
MO Center= 4.4D-01, -7.6D-05, 1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.570746 2 Cl s 9 -8.229300 1 Dy s
26 -4.994847 1 Dy px 121 -3.561450 2 Cl s
23 -3.033617 1 Dy px 92 2.622714 1 Dy fxxx
139 -2.579018 2 Cl px 95 2.381842 1 Dy fxyy
97 2.389542 1 Dy fxzz 53 2.130734 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.899436D-01
MO Center= -4.1D-01, -9.0D-04, -3.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.402594 1 Dy fyzz 98 -0.849320 1 Dy fyyy
9 0.772221 1 Dy s 70 -0.583017 1 Dy fyzz
122 -0.453969 2 Cl s 90 -0.323726 1 Dy fyzz
26 0.312869 1 Dy px 99 0.214539 1 Dy fyyz
61 -0.209569 1 Dy dzz 59 -0.207687 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.939744D-01
MO Center= -4.1D-01, -7.7D-05, -5.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.463359 1 Dy fyyz 101 -0.800413 1 Dy fzzz
69 -0.601011 1 Dy fyyz 89 -0.304150 1 Dy fyyz
71 0.200825 1 Dy fzzz 79 -0.137186 1 Dy fyyz
91 0.115368 1 Dy fzzz 100 -0.099974 1 Dy fyzz
109 -0.061260 1 Dy gxyyz 81 0.048575 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.042795D-01
MO Center= -1.7D-01, 1.1D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.539103 1 Dy fxyz 95 -1.444270 1 Dy fxyy
97 1.435471 1 Dy fxzz 66 -0.549313 1 Dy fxyz
152 -0.371197 2 Cl dyz 65 0.311755 1 Dy fxyy
67 -0.311503 1 Dy fxzz 86 -0.250394 1 Dy fxyz
54 -0.220221 1 Dy dyz 153 -0.211863 2 Cl dzz
Vector 68 Occ=0.000000D+00 E= 5.199264D-01
MO Center= -2.0D-01, 1.4D-06, -8.1D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.900117 1 Dy fxyz 95 1.290182 1 Dy fxyy
97 -1.271494 1 Dy fxzz 66 -0.711149 1 Dy fxyz
152 -0.398419 2 Cl dyz 86 -0.360902 1 Dy fxyz
67 0.316176 1 Dy fxzz 65 -0.312121 1 Dy fxyy
54 -0.245439 1 Dy dyz 151 -0.184611 2 Cl dyy
Vector 69 Occ=0.000000D+00 E= 6.396008D-01
MO Center= 6.7D-01, -1.2D-03, 3.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.605097 1 Dy s 56 -6.048469 1 Dy dxx
59 -4.810087 1 Dy dyy 61 -4.810244 1 Dy dzz
53 -4.596998 1 Dy dyy 55 -4.595255 1 Dy dzz
95 3.811979 1 Dy fxyy 97 3.813150 1 Dy fxzz
26 -3.645682 1 Dy px 23 -3.584340 1 Dy px
Vector 70 Occ=0.000000D+00 E= 6.826856D-01
MO Center= 1.6D-02, 7.3D-04, -2.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.494065 1 Dy dxz 94 -2.332658 1 Dy fxxz
109 -1.713376 1 Dy gxyyz 111 -1.711920 1 Dy gxzzz
104 -1.276653 1 Dy gxxxz 51 -1.051505 1 Dy dxy
93 0.985197 1 Dy fxxy 150 -0.952852 2 Cl dxz
58 -0.943117 1 Dy dxz 46 -0.750003 1 Dy dxz
Vector 71 Occ=0.000000D+00 E= 6.836822D-01
MO Center= 1.2D-02, 1.4D-04, -5.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.503714 1 Dy dxy 93 -2.331792 1 Dy fxxy
108 -1.717385 1 Dy gxyyy 110 -1.718675 1 Dy gxyzz
103 -1.282025 1 Dy gxxxy 52 1.057950 1 Dy dxz
94 -0.983608 1 Dy fxxz 149 -0.951257 2 Cl dxy
57 -0.943785 1 Dy dxy 45 -0.752523 1 Dy dxy
Vector 72 Occ=0.000000D+00 E= 8.232070D-01
MO Center= -2.3D-01, -1.1D-04, 3.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.120186 1 Dy s 122 -6.993575 2 Cl s
50 -4.633289 1 Dy dxx 59 -3.440322 1 Dy dyy
61 -3.440628 1 Dy dzz 26 2.730915 1 Dy px
129 -2.441414 2 Cl s 139 2.328667 2 Cl px
121 2.309121 2 Cl s 102 2.234855 1 Dy gxxxx
Vector 73 Occ=0.000000D+00 E= 9.546059D-01
MO Center= -5.2D-01, 1.7D-04, -4.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 72.779923 1 Dy s 53 -22.197147 1 Dy dyy
55 -22.167565 1 Dy dzz 56 -20.711596 1 Dy dxx
59 -20.338390 1 Dy dyy 61 -20.340741 1 Dy dzz
50 -19.120361 1 Dy dxx 114 12.082875 1 Dy gyyzz
105 10.416832 1 Dy gxxyy 107 10.399636 1 Dy gxxzz
Vector 74 Occ=0.000000D+00 E= 1.091866D+00
MO Center= -4.0D-01, -3.1D-05, 2.0D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.014506 1 Dy dyz 106 -9.695453 1 Dy gxxyz
113 -9.708390 1 Dy gyyyz 115 -9.713720 1 Dy gyzzz
53 -8.978988 1 Dy dyy 55 8.933176 1 Dy dzz
105 5.432570 1 Dy gxxyy 112 5.439768 1 Dy gyyyy
107 -5.412235 1 Dy gxxzz 116 -5.421933 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.094061D+00
MO Center= -4.0D-01, -3.5D-06, -4.8D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.939334 1 Dy dyz 106 -10.839409 1 Dy gxxyz
113 -10.885805 1 Dy gyyyz 115 -10.886837 1 Dy gyzzz
55 -8.110157 1 Dy dzz 53 7.928920 1 Dy dyy
48 -5.161031 1 Dy dyz 107 4.886869 1 Dy gxxzz
116 4.896174 1 Dy gzzzz 112 -4.836925 1 Dy gyyyy
Vector 76 Occ=0.000000D+00 E= 1.202531D+00
MO Center= -3.0D-01, 2.3D-04, -6.8D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.411903 1 Dy dxy 52 16.682147 1 Dy dxz
103 -11.332702 1 Dy gxxxy 108 -10.831536 1 Dy gxyyy
110 -10.854035 1 Dy gxyzz 104 -10.269794 1 Dy gxxxz
109 -9.804512 1 Dy gxyyz 111 -9.823175 1 Dy gxzzz
45 -5.297301 1 Dy dxy 46 -4.799310 1 Dy dxz
Vector 77 Occ=0.000000D+00 E= 1.202684D+00
MO Center= -3.0D-01, -5.5D-04, 9.7D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 18.426633 1 Dy dxz 51 -16.689444 1 Dy dxy
104 -11.347566 1 Dy gxxxz 109 -10.857779 1 Dy gxyyz
111 -10.840668 1 Dy gxzzz 103 10.276005 1 Dy gxxxy
108 9.832543 1 Dy gxyyy 110 9.794538 1 Dy gxyzz
46 -5.300301 1 Dy dxz 45 4.800932 1 Dy dxy
Vector 78 Occ=0.000000D+00 E= 1.338237D+00
MO Center= -9.0D-02, 3.3D-04, -1.0D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.014650 1 Dy s 53 -12.768194 1 Dy dyy
55 -12.754582 1 Dy dzz 114 11.945225 1 Dy gyyzz
112 5.980119 1 Dy gyyyy 116 5.971288 1 Dy gzzzz
56 -4.960254 1 Dy dxx 102 -4.554760 1 Dy gxxxx
122 -4.515109 2 Cl s 50 4.410644 1 Dy dxx
Vector 79 Occ=0.000000D+00 E= 1.504113D+00
MO Center= -3.9D-01, -5.9D-04, -3.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.166306 1 Dy gxyzz 108 -2.030416 1 Dy gxyyy
106 -0.874968 1 Dy gxxyz 113 0.571721 1 Dy gyyyz
115 -0.300839 1 Dy gyzzz 105 0.128550 1 Dy gxxyy
52 0.127560 1 Dy dxz 104 -0.115901 1 Dy gxxxz
107 -0.091543 1 Dy gxxzz 111 -0.064319 1 Dy gxzzz
Vector 80 Occ=0.000000D+00 E= 1.504758D+00
MO Center= -3.9D-01, 1.1D-03, -4.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.949395 1 Dy gxyyz 111 -2.000907 1 Dy gxzzz
114 -0.922726 1 Dy gyyzz 107 0.710211 1 Dy gxxzz
106 0.687153 1 Dy gxxyz 105 -0.653672 1 Dy gxxyy
112 0.269583 1 Dy gyyyy 9 0.126976 1 Dy s
113 -0.112985 1 Dy gyyyz 115 -0.094733 1 Dy gyzzz
Vector 81 Occ=0.000000D+00 E= 1.506071D+00
MO Center= 2.6D-01, -3.4D-04, -8.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.237513 1 Dy s 122 -6.977771 2 Cl s
50 -4.254875 1 Dy dxx 53 -2.570314 1 Dy dyy
55 -2.566409 1 Dy dzz 151 2.341179 2 Cl dyy
153 2.339765 2 Cl dzz 148 2.320644 2 Cl dxx
115 -2.284169 1 Dy gyzzz 114 2.270781 1 Dy gyyzz
Vector 82 Occ=0.000000D+00 E= 1.506561D+00
MO Center= -3.2D-01, 8.5D-04, 2.4D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.793113 1 Dy gxxyz 105 -2.649009 1 Dy gxxyy
9 -2.026434 1 Dy s 107 1.879238 1 Dy gxxzz
122 1.720481 2 Cl s 114 1.255424 1 Dy gyyzz
113 -1.112676 1 Dy gyyyz 50 1.067255 1 Dy dxx
116 -0.828607 1 Dy gzzzz 110 0.794951 1 Dy gxyzz
Vector 83 Occ=0.000000D+00 E= 1.507343D+00
MO Center= -3.9D-01, -9.3D-04, 3.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.844992 1 Dy gyyzz 109 1.782460 1 Dy gxyyz
106 -1.192370 1 Dy gxxyz 107 -1.161358 1 Dy gxxzz
105 0.983668 1 Dy gxxyy 112 -0.842908 1 Dy gyyyy
111 -0.596546 1 Dy gxzzz 116 -0.547033 1 Dy gzzzz
115 0.394152 1 Dy gyzzz 9 -0.368402 1 Dy s
Vector 84 Occ=0.000000D+00 E= 1.508170D+00
MO Center= 4.3D-01, 4.2D-04, 1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.894193 1 Dy s 122 -7.834206 2 Cl s
50 -4.729599 1 Dy dxx 53 -2.707528 1 Dy dyy
55 -2.715606 1 Dy dzz 151 2.631153 2 Cl dyy
148 2.614132 2 Cl dxx 153 2.626266 2 Cl dzz
59 -2.411700 1 Dy dyy 61 -2.409918 1 Dy dzz
Vector 85 Occ=0.000000D+00 E= 1.510123D+00
MO Center= -3.5D-01, -9.1D-04, 1.0D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.956278 1 Dy gxxyz 107 -2.159412 1 Dy gxxzz
105 2.127184 1 Dy gxxyy 113 -1.372528 1 Dy gyyyz
110 0.705581 1 Dy gxyzz 114 -0.482729 1 Dy gyyzz
116 0.373152 1 Dy gzzzz 112 -0.222732 1 Dy gyyyy
108 -0.198820 1 Dy gxyyy 54 -0.188564 1 Dy dyz
Vector 86 Occ=0.000000D+00 E= 1.557550D+00
MO Center= -9.5D-02, -6.7D-04, 1.1D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.657503 1 Dy gxzzz 109 2.606365 1 Dy gxyyz
25 -2.324152 1 Dy pz 104 -1.863688 1 Dy gxxxz
110 -1.555391 1 Dy gxyzz 108 -1.491195 1 Dy gxyyy
52 -1.337301 1 Dy dxz 24 1.326889 1 Dy py
103 1.063299 1 Dy gxxxy 89 1.053512 1 Dy fyyz
Vector 87 Occ=0.000000D+00 E= 1.558301D+00
MO Center= -9.5D-02, 7.0D-04, -1.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.624645 1 Dy gxyyy 110 2.589939 1 Dy gxyzz
24 -2.323332 1 Dy py 103 -1.891987 1 Dy gxxxy
109 1.596028 1 Dy gxyyz 111 1.457981 1 Dy gxzzz
25 -1.323450 1 Dy pz 51 -1.291635 1 Dy dxy
104 -1.078273 1 Dy gxxxz 88 1.054406 1 Dy fyyy
Vector 88 Occ=0.000000D+00 E= 1.602121D+00
MO Center= -5.1D-01, -9.4D-04, 8.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 20.914822 1 Dy s 23 -11.953088 1 Dy px
50 -10.691823 1 Dy dxx 53 -8.705673 1 Dy dyy
55 -8.702830 1 Dy dzz 105 7.488488 1 Dy gxxyy
107 7.484820 1 Dy gxxzz 56 -6.037696 1 Dy dxx
114 5.814134 1 Dy gyyzz 59 -5.782188 1 Dy dyy
Vector 89 Occ=0.000000D+00 E= 1.632750D+00
MO Center= -3.8D-01, 3.6D-03, -5.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.186848 1 Dy pz 24 -7.497356 1 Dy py
94 -4.742758 1 Dy fxxz 84 -4.708434 1 Dy fxxz
89 -4.661432 1 Dy fyyz 91 -4.658672 1 Dy fzzz
99 -4.665980 1 Dy fyyz 101 -4.667939 1 Dy fzzz
93 3.178832 1 Dy fxxy 83 3.155312 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.633359D+00
MO Center= -3.8D-01, -2.8D-03, -2.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.187329 1 Dy py 25 7.495576 1 Dy pz
93 -4.743643 1 Dy fxxy 83 -4.707848 1 Dy fxxy
88 -4.658346 1 Dy fyyy 90 -4.661534 1 Dy fyzz
98 -4.668676 1 Dy fyyy 100 -4.666452 1 Dy fyzz
94 -3.178032 1 Dy fxxz 84 -3.154504 1 Dy fxxz
Vector 91 Occ=0.000000D+00 E= 1.702178D+00
MO Center= 3.1D-01, 2.1D-04, -1.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 48.644016 1 Dy s 53 -19.764455 1 Dy dyy
55 -19.758425 1 Dy dzz 50 -19.425396 1 Dy dxx
114 14.024663 1 Dy gyyzz 56 -12.831134 1 Dy dxx
59 -12.888197 1 Dy dyy 61 -12.888603 1 Dy dzz
105 11.560070 1 Dy gxxyy 107 11.560531 1 Dy gxxzz
Vector 92 Occ=0.000000D+00 E= 1.958294D+00
MO Center= 4.1D-01, 1.3D-04, -9.6D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 35.311952 1 Dy s 50 -18.241750 1 Dy dxx
53 -13.462173 1 Dy dyy 55 -13.459740 1 Dy dzz
105 11.829203 1 Dy gxxyy 107 11.827644 1 Dy gxxzz
59 -9.330327 1 Dy dyy 61 -9.330509 1 Dy dzz
56 -8.535359 1 Dy dxx 114 8.472316 1 Dy gyyzz
Vector 93 Occ=0.000000D+00 E= 2.115284D+00
MO Center= 1.9D+00, 1.5D-03, -1.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.869187 2 Cl pz 135 1.702142 2 Cl pz
52 1.492035 1 Dy dxz 109 -1.440998 1 Dy gxyyz
111 -1.441572 1 Dy gxzzz 141 1.172046 2 Cl pz
137 0.948564 2 Cl py 134 -0.863778 2 Cl py
51 -0.756153 1 Dy dxy 108 0.730669 1 Dy gxyyy
Vector 94 Occ=0.000000D+00 E= 2.115467D+00
MO Center= 1.9D+00, -8.6D-04, 8.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.869574 2 Cl py 134 1.702387 2 Cl py
51 1.471077 1 Dy dxy 108 -1.428037 1 Dy gxyyy
110 -1.427668 1 Dy gxyzz 140 1.172134 2 Cl py
138 -0.948506 2 Cl pz 135 0.863700 2 Cl pz
52 0.747564 1 Dy dxz 109 -0.726674 1 Dy gxyyz
Vector 95 Occ=0.000000D+00 E= 2.153107D+00
MO Center= 1.3D+00, -8.5D-04, -1.7D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.683488 1 Dy fxyz 146 1.080366 2 Cl dyz
85 -0.952042 1 Dy fxyy 87 0.949172 1 Dy fxzz
96 -0.706660 1 Dy fxyz 152 -0.676316 2 Cl dyz
145 -0.610028 2 Cl dyy 147 0.610055 2 Cl dzz
66 -0.550594 1 Dy fxyz 54 0.489541 1 Dy dyz
Vector 96 Occ=0.000000D+00 E= 2.161689D+00
MO Center= 1.5D+00, -3.2D-04, 2.7D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.491259 1 Dy fxyz 146 1.298187 2 Cl dyz
152 -0.825595 2 Cl dyz 85 0.661272 1 Dy fxyy
87 -0.659511 1 Dy fxzz 145 0.574299 2 Cl dyy
147 -0.575468 2 Cl dzz 54 0.553147 1 Dy dyz
96 -0.555521 1 Dy fxyz 66 -0.510295 1 Dy fxyz
Vector 97 Occ=0.000000D+00 E= 2.254152D+00
MO Center= 3.1D-02, 2.1D-03, 2.6D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.269405 1 Dy dxz 109 -4.276644 1 Dy gxyyz
111 -4.276267 1 Dy gxzzz 104 -3.942982 1 Dy gxxxz
90 2.426968 1 Dy fyzz 51 -1.410964 1 Dy dxy
84 1.351709 1 Dy fxxz 100 -1.258758 1 Dy fyzz
46 -1.142581 1 Dy dxz 108 0.963115 1 Dy gxyyy
Vector 98 Occ=0.000000D+00 E= 2.257181D+00
MO Center= -3.9D-01, -2.5D-03, -1.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.838426 1 Dy dyz 106 -10.859777 1 Dy gxxyz
113 -10.838636 1 Dy gyyyz 115 -10.840844 1 Dy gyzzz
53 -8.801040 1 Dy dyy 55 8.757397 1 Dy dzz
107 -6.055129 1 Dy gxxzz 112 6.029009 1 Dy gyyyy
105 5.983024 1 Dy gxxyy 116 -5.988108 1 Dy gzzzz
Vector 99 Occ=0.000000D+00 E= 2.259778D+00
MO Center= 4.3D-01, -6.6D-03, -8.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.311619 1 Dy dxy 108 -6.364418 1 Dy gxyyy
110 -6.364188 1 Dy gxyzz 103 -5.845881 1 Dy gxxxy
55 2.512501 1 Dy dzz 53 -2.497322 1 Dy dyy
52 1.933106 1 Dy dxz 83 1.856582 1 Dy fxxy
105 1.742598 1 Dy gxxyy 107 -1.713360 1 Dy gxxzz
Vector 100 Occ=0.000000D+00 E= 2.260770D+00
MO Center= -3.7D-01, 5.6D-03, 8.7D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.672658 1 Dy dyz 106 -12.119529 1 Dy gxxyz
113 -12.098288 1 Dy gyyyz 115 -12.096586 1 Dy gyzzz
53 7.601558 1 Dy dyy 55 -7.599045 1 Dy dzz
105 -5.234067 1 Dy gxxyy 116 5.211940 1 Dy gzzzz
107 5.182260 1 Dy gxxzz 112 -5.194876 1 Dy gyyyy
Vector 101 Occ=0.000000D+00 E= 2.264896D+00
MO Center= 1.9D-01, -2.2D-03, -5.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.403116 1 Dy dxz 109 -5.752285 1 Dy gxyyz
111 -5.751875 1 Dy gxzzz 104 -5.276531 1 Dy gxxxz
90 -1.942421 1 Dy fyzz 51 -1.615561 1 Dy dxy
46 -1.528761 1 Dy dxz 84 1.521779 1 Dy fxxz
108 1.106438 1 Dy gxyyy 110 1.103862 1 Dy gxyzz
Vector 102 Occ=0.000000D+00 E= 2.271134D+00
MO Center= -2.6D-01, -7.7D-04, 3.2D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.663569 1 Dy dxy 108 -3.196340 1 Dy gxyyy
110 -3.196144 1 Dy gxyzz 103 -2.934763 1 Dy gxxxy
89 2.883095 1 Dy fyyz 99 -1.496042 1 Dy fyyz
91 -0.993302 1 Dy fzzz 69 -0.929266 1 Dy fyyz
45 -0.845383 1 Dy dxy 83 0.726502 1 Dy fxxy
Vector 103 Occ=0.000000D+00 E= 2.277949D+00
MO Center= 1.9D-01, 3.5D-03, 8.6D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.894025 1 Dy fxyz 52 -1.782794 1 Dy dxz
85 -1.667978 1 Dy fxyy 87 1.661595 1 Dy fxzz
96 -1.645092 1 Dy fxyz 109 1.220639 1 Dy gxyyz
111 1.221781 1 Dy gxzzz 104 1.136459 1 Dy gxxxz
95 0.982936 1 Dy fxyy 97 -0.909725 1 Dy fxzz
Vector 104 Occ=0.000000D+00 E= 2.290355D+00
MO Center= 5.8D-01, 2.7D-03, -2.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 10.980597 1 Dy dxx 102 -6.497556 1 Dy gxxxx
9 -6.457155 1 Dy s 107 -5.124644 1 Dy gxxzz
105 -5.084890 1 Dy gxxyy 122 4.406772 2 Cl s
114 4.298534 1 Dy gyyzz 23 -2.580620 1 Dy px
26 -2.342441 1 Dy px 53 -2.324786 1 Dy dyy
Vector 105 Occ=0.000000D+00 E= 2.305234D+00
MO Center= -1.1D-01, 6.0D-04, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.622445 1 Dy dxz 51 -15.529018 1 Dy dxy
104 -11.967112 1 Dy gxxxz 109 -11.958234 1 Dy gxyyz
111 -11.955648 1 Dy gxzzz 103 10.546375 1 Dy gxxxy
108 10.537702 1 Dy gxyyy 110 10.529689 1 Dy gxyzz
46 -2.898159 1 Dy dxz 45 2.554085 1 Dy dxy
Vector 106 Occ=0.000000D+00 E= 2.305316D+00
MO Center= -9.8D-02, 5.5D-04, -7.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.882962 1 Dy dxy 52 15.777641 1 Dy dxz
103 -12.155269 1 Dy gxxxy 108 -12.129045 1 Dy gxyyy
110 -12.133129 1 Dy gxyzz 104 -10.723583 1 Dy gxxxz
109 -10.700901 1 Dy gxyyz 111 -10.702678 1 Dy gxzzz
45 -2.939648 1 Dy dxy 46 -2.593316 1 Dy dxz
Vector 107 Occ=0.000000D+00 E= 2.308869D+00
MO Center= -1.1D-02, -1.7D-03, 9.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.460976 1 Dy fxyz 52 3.405344 1 Dy dxz
51 -2.964464 1 Dy dxy 104 -2.354810 1 Dy gxxxz
109 -2.300732 1 Dy gxyyz 111 -2.300864 1 Dy gxzzz
103 2.050741 1 Dy gxxxy 108 2.002975 1 Dy gxyyy
110 2.002375 1 Dy gxyzz 96 -1.911675 1 Dy fxyz
Vector 108 Occ=0.000000D+00 E= 2.359589D+00
MO Center= 4.7D-01, -3.4D-06, -3.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.430360 1 Dy dxx 9 -10.858790 1 Dy s
102 -10.063553 1 Dy gxxxx 105 -6.524241 1 Dy gxxyy
107 -6.551170 1 Dy gxxzz 114 6.515336 1 Dy gyyzz
122 -3.672187 2 Cl s 112 3.271490 1 Dy gyyyy
116 3.243801 1 Dy gzzzz 59 3.195748 1 Dy dyy
Vector 109 Occ=0.000000D+00 E= 2.488051D+00
MO Center= 5.7D-01, -1.9D-03, 2.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.075888 1 Dy dxz 109 -5.197997 1 Dy gxyyz
111 -5.198135 1 Dy gxzzz 104 -3.543852 1 Dy gxxxz
84 -2.374764 1 Dy fxxz 94 2.203586 1 Dy fxxz
51 -2.031220 1 Dy dxy 46 -1.539854 1 Dy dxz
108 1.492355 1 Dy gxyyy 110 1.492734 1 Dy gxyzz
Vector 110 Occ=0.000000D+00 E= 2.488970D+00
MO Center= 5.6D-01, 4.7D-04, -1.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.079274 1 Dy dxy 108 -5.200354 1 Dy gxyyy
110 -5.200190 1 Dy gxyzz 103 -3.547631 1 Dy gxxxy
83 -2.382844 1 Dy fxxy 93 2.206014 1 Dy fxxy
52 2.047998 1 Dy dxz 45 -1.539847 1 Dy dxy
109 -1.505244 1 Dy gxyyz 111 -1.503819 1 Dy gxzzz
Vector 111 Occ=0.000000D+00 E= 2.624464D+00
MO Center= 6.2D-01, 2.3D-04, -4.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.665957 1 Dy s 50 -8.654094 1 Dy dxx
102 4.695090 1 Dy gxxxx 105 4.604307 1 Dy gxxyy
107 4.607236 1 Dy gxxzz 85 -2.818795 1 Dy fxyy
87 -2.829347 1 Dy fxzz 23 2.669344 1 Dy px
59 -2.375471 1 Dy dyy 61 -2.375233 1 Dy dzz
Vector 112 Occ=0.000000D+00 E= 3.258841D+00
MO Center= 6.4D-01, 1.2D-04, -2.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.190571 1 Dy dxx 114 13.167730 1 Dy gyyzz
53 -9.717346 1 Dy dyy 55 -9.713683 1 Dy dzz
102 -8.542848 1 Dy gxxxx 8 -8.028202 1 Dy s
9 7.286468 1 Dy s 112 6.585158 1 Dy gyyyy
116 6.582618 1 Dy gzzzz 105 -5.155371 1 Dy gxxyy
Vector 113 Occ=0.000000D+00 E= 3.711625D+00
MO Center= -7.8D-01, -5.3D-05, 1.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 31.575304 1 Dy s 50 -26.394695 1 Dy dxx
105 22.939129 1 Dy gxxyy 107 22.935990 1 Dy gxxzz
114 16.072475 1 Dy gyyzz 53 -15.906536 1 Dy dyy
55 -15.902115 1 Dy dzz 102 14.124037 1 Dy gxxxx
59 -8.219882 1 Dy dyy 61 -8.220049 1 Dy dzz
Vector 114 Occ=0.000000D+00 E= 3.974175D+00
MO Center= -4.0D-01, 3.1D-03, -3.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.156186 1 Dy pz 22 12.330365 1 Dy pz
24 -10.966368 1 Dy py 84 -10.582718 1 Dy fxxz
89 -10.596352 1 Dy fyyz 91 -10.593121 1 Dy fzzz
21 -10.276105 1 Dy py 83 8.820446 1 Dy fxxy
88 8.831410 1 Dy fyyy 90 8.825021 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.974355D+00
MO Center= -4.0D-01, -2.4D-03, -2.3D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.159824 1 Dy py 21 12.325311 1 Dy py
25 10.964835 1 Dy pz 83 -10.582743 1 Dy fxxy
88 -10.592350 1 Dy fyyy 90 -10.595849 1 Dy fyzz
22 10.271408 1 Dy pz 84 -8.818397 1 Dy fxxz
89 -8.824061 1 Dy fyyz 91 -8.828125 1 Dy fzzz
Vector 116 Occ=0.000000D+00 E= 4.027145D+00
MO Center= 1.6D-01, -5.8D-04, 4.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.346572 1 Dy px 20 14.591873 1 Dy px
9 13.608194 1 Dy s 85 -13.310935 1 Dy fxyy
87 -13.310258 1 Dy fxzz 82 -13.024762 1 Dy fxxx
50 -11.776941 1 Dy dxx 105 8.550196 1 Dy gxxyy
107 8.549470 1 Dy gxxzz 92 -6.326326 1 Dy fxxx
Vector 117 Occ=0.000000D+00 E= 4.350216D+00
MO Center= 1.7D+00, -7.4D-06, 5.7D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.906295 2 Cl s 121 6.760242 2 Cl s
23 -6.233627 1 Dy px 20 -5.099355 1 Dy px
82 4.709507 1 Dy fxxx 85 4.560570 1 Dy fxyy
87 4.560122 1 Dy fxzz 148 -4.093721 2 Cl dxx
151 -3.980785 2 Cl dyy 153 -3.980789 2 Cl dzz
Vector 118 Occ=0.000000D+00 E= 7.117511D+00
MO Center= -4.0D-01, 2.9D-04, -2.5D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.044047 1 Dy fxyz 86 -2.814879 1 Dy fxyz
75 -2.276600 1 Dy fxyy 77 2.279093 1 Dy fxzz
66 -2.164626 1 Dy fxyz 85 1.592252 1 Dy fxyy
87 -1.578764 1 Dy fxzz 65 1.219496 1 Dy fxyy
67 -1.218985 1 Dy fxzz 96 0.911227 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.148696D+00
MO Center= -4.0D-01, -2.1D-04, 6.8D-04, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.680771 1 Dy fyzz 90 -2.565659 1 Dy fyzz
70 -1.990288 1 Dy fyzz 78 -1.189353 1 Dy fyyy
100 0.811740 1 Dy fyzz 88 0.805153 1 Dy fyyy
74 0.659594 1 Dy fxxz 68 0.640951 1 Dy fyyy
84 -0.401728 1 Dy fxxz 64 -0.339457 1 Dy fxxz
Vector 120 Occ=0.000000D+00 E= 7.170721D+00
MO Center= -4.0D-01, -1.0D-04, 1.1D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.688421 1 Dy fyyz 89 -2.556443 1 Dy fyyz
69 -2.000728 1 Dy fyyz 81 -1.194320 1 Dy fzzz
91 0.817986 1 Dy fzzz 99 0.813234 1 Dy fyyz
73 -0.665032 1 Dy fxxy 71 0.647093 1 Dy fzzz
83 0.423966 1 Dy fxxy 63 0.346347 1 Dy fxxy
Vector 121 Occ=0.000000D+00 E= 7.191778D+00
MO Center= -4.0D-01, -7.6D-04, 3.9D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.482882 1 Dy fxyz 86 -3.104241 1 Dy fxyz
66 -2.432413 1 Dy fxyz 75 2.048296 1 Dy fxyy
77 -1.944885 1 Dy fxzz 85 -1.401093 1 Dy fxyy
87 1.364035 1 Dy fxzz 65 -1.107723 1 Dy fxyy
67 1.059045 1 Dy fxzz 96 1.003378 1 Dy fxyz
Vector 122 Occ=0.000000D+00 E= 7.247757D+00
MO Center= -4.6D-01, -4.9D-04, -1.2D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.709894 1 Dy fxxz 84 -2.682273 1 Dy fxxz
64 -1.994740 1 Dy fxxz 52 1.346173 1 Dy dxz
109 -1.053576 1 Dy gxyyz 111 -1.053513 1 Dy gxzzz
94 1.019617 1 Dy fxxz 81 -0.969564 1 Dy fzzz
104 -0.875980 1 Dy gxxxz 79 -0.850557 1 Dy fyyz
Vector 123 Occ=0.000000D+00 E= 7.250048D+00
MO Center= -4.6D-01, 9.4D-03, -7.5D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.703044 1 Dy fxxy 83 -2.677137 1 Dy fxxy
63 -1.992225 1 Dy fxxy 51 1.467468 1 Dy dxy
108 -1.150551 1 Dy gxyyy 110 -1.150682 1 Dy gxyzz
93 1.016748 1 Dy fxxy 78 -0.985922 1 Dy fyyy
103 -0.973902 1 Dy gxxxy 80 -0.794822 1 Dy fyzz
Vector 124 Occ=0.000000D+00 E= 7.261900D+00
MO Center= -3.8D-01, -4.2D-03, 1.7D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.944064 1 Dy dyz 42 -2.595390 1 Dy dyz
106 -2.338542 1 Dy gxxyz 113 -2.340589 1 Dy gyyyz
115 -2.340578 1 Dy gyzzz 53 -1.632788 1 Dy dyy
55 1.613201 1 Dy dzz 51 -1.500562 1 Dy dxy
39 1.449382 1 Dy dxy 43 -1.436212 1 Dy dzz
Vector 125 Occ=0.000000D+00 E= 7.274384D+00
MO Center= -3.6D-01, 9.9D-03, -3.1D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.754117 1 Dy dxy 39 3.519651 1 Dy dxy
103 3.045408 1 Dy gxxxy 108 3.006034 1 Dy gxyyy
110 3.005957 1 Dy gxyzz 45 -1.851248 1 Dy dxy
33 -1.744385 1 Dy dxy 52 -1.681767 1 Dy dxz
40 1.577031 1 Dy dxz 104 1.364438 1 Dy gxxxz
Vector 126 Occ=0.000000D+00 E= 7.275091D+00
MO Center= -3.5D-01, -9.3D-04, -3.7D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -3.897108 1 Dy dxz 40 3.657142 1 Dy dxz
104 3.162419 1 Dy gxxxz 109 3.120649 1 Dy gxyyz
111 3.120666 1 Dy gxzzz 51 1.999960 1 Dy dxy
46 -1.924163 1 Dy dxz 39 -1.883696 1 Dy dxy
34 -1.812462 1 Dy dxz 103 -1.625403 1 Dy gxxxy
Vector 127 Occ=0.000000D+00 E= 7.279043D+00
MO Center= -4.0D-01, -2.2D-03, 3.0D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.624903 1 Dy dyz 42 -3.208498 1 Dy dyz
106 -2.880439 1 Dy gxxyz 113 -2.883145 1 Dy gyyyz
115 -2.883083 1 Dy gyzzz 48 1.645661 1 Dy dyz
36 1.595202 1 Dy dyz 55 -1.542346 1 Dy dzz
53 1.454253 1 Dy dyy 43 1.350901 1 Dy dzz
Vector 128 Occ=0.000000D+00 E= 7.287902D+00
MO Center= -5.5D-01, -1.2D-02, 4.6D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.163589 1 Dy fxzz 75 2.005377 1 Dy fxyy
50 -1.849196 1 Dy dxx 87 -1.644051 1 Dy fxzz
85 -1.535244 1 Dy fxyy 72 -1.416989 1 Dy fxxx
102 1.326017 1 Dy gxxxx 114 -1.302780 1 Dy gyyzz
38 1.176483 1 Dy dxx 67 -1.153114 1 Dy fxzz
Vector 129 Occ=0.000000D+00 E= 7.516481D+00
MO Center= -2.1D-01, 1.1D-03, -8.9D-04, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.419649 1 Dy s 47 -2.249549 1 Dy dyy
49 -2.250664 1 Dy dzz 6 -2.236462 1 Dy s
38 -1.976299 1 Dy dxx 50 -1.983030 1 Dy dxx
41 1.709693 1 Dy dyy 43 1.711853 1 Dy dzz
114 -1.485205 1 Dy gyyzz 9 -1.465893 1 Dy s
Vector 130 Occ=0.000000D+00 E= 8.071076D+00
MO Center= -5.7D-01, 8.4D-05, 3.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 25.546262 1 Dy s 9 -21.310040 1 Dy s
105 -19.282082 1 Dy gxxyy 107 -19.279663 1 Dy gxxzz
114 -17.303010 1 Dy gyyzz 50 15.837604 1 Dy dxx
6 -15.551489 1 Dy s 53 12.605127 1 Dy dyy
55 12.602135 1 Dy dzz 102 -10.440456 1 Dy gxxxx
Vector 131 Occ=0.000000D+00 E= 8.544033D+00
MO Center= -4.0D-01, -1.0D-03, -3.4D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 33.022352 1 Dy py 83 -17.921454 1 Dy fxxy
88 -17.931473 1 Dy fyyy 90 -17.934295 1 Dy fyzz
22 17.803823 1 Dy pz 18 -12.349052 1 Dy py
24 12.264640 1 Dy py 84 -9.662592 1 Dy fxxz
89 -9.663309 1 Dy fyyz 91 -9.669575 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.544845D+00
MO Center= -4.0D-01, 1.4D-03, -2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 33.014800 1 Dy pz 84 -17.915380 1 Dy fxxz
89 -17.929570 1 Dy fyyz 91 -17.926391 1 Dy fzzz
21 -17.806031 1 Dy py 19 -12.343953 1 Dy pz
25 12.259788 1 Dy pz 83 9.662068 1 Dy fxxy
88 9.671094 1 Dy fyyy 90 9.661838 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.628093D+00
MO Center= -2.6D-01, -4.0D-04, 2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 37.709790 1 Dy px 82 -20.851924 1 Dy fxxx
85 -20.927638 1 Dy fxyy 87 -20.926205 1 Dy fxzz
23 15.083408 1 Dy px 17 -14.271553 1 Dy px
9 5.481476 1 Dy s 72 -5.276342 1 Dy fxxx
75 -5.216175 1 Dy fxyy 77 -5.218202 1 Dy fxzz
Vector 134 Occ=0.000000D+00 E= 1.413036D+01
MO Center= 1.9D+00, -7.7D-08, 2.8D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.970984 2 Cl s 122 4.531847 2 Cl s
119 -3.141518 2 Cl s 142 -2.592628 2 Cl dxx
145 -2.588874 2 Cl dyy 147 -2.588873 2 Cl dzz
151 -1.905981 2 Cl dyy 153 -1.905981 2 Cl dzz
148 -1.890076 2 Cl dxx 120 1.368120 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.752221D+01
MO Center= -4.0D-01, 5.4D-04, 2.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 32.977312 1 Dy py 22 18.530033 1 Dy pz
83 -15.635133 1 Dy fxxy 88 -15.639808 1 Dy fyyy
90 -15.639374 1 Dy fyzz 73 -12.186533 1 Dy fxxy
78 -12.182742 1 Dy fyyy 80 -12.183485 1 Dy fyzz
84 -8.785389 1 Dy fxxz 89 -8.788862 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.752424D+01
MO Center= -4.0D-01, -7.7D-04, 1.4D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.946934 1 Dy pz 21 -18.533902 1 Dy py
84 -15.620816 1 Dy fxxz 89 -15.624761 1 Dy fyyz
91 -15.625233 1 Dy fzzz 74 -12.175540 1 Dy fxxz
79 -12.173024 1 Dy fyyz 81 -12.172212 1 Dy fzzz
83 8.787331 1 Dy fxxy 88 8.789437 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.758678D+01
MO Center= -4.4D-01, 2.3D-04, -1.7D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.349024 1 Dy px 82 -18.400515 1 Dy fxxx
85 -18.398222 1 Dy fxyy 87 -18.398313 1 Dy fxzz
72 -14.036292 1 Dy fxxx 75 -14.037848 1 Dy fxyy
77 -14.037723 1 Dy fxzz 23 9.988366 1 Dy px
14 4.555620 1 Dy px 17 3.922258 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.858923D+01
MO Center= -3.8D-01, -1.3D-05, 8.8D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.437969 1 Dy s 8 -22.486305 1 Dy s
5 -21.344428 1 Dy s 9 15.267529 1 Dy s
105 13.675789 1 Dy gxxyy 107 13.675869 1 Dy gxxzz
114 12.595380 1 Dy gyyzz 38 -10.404196 1 Dy dxx
50 -10.449815 1 Dy dxx 41 -10.293167 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.568730D+01
MO Center= 1.9D+00, -8.3D-07, 1.1D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.669058 2 Cl pz 125 2.644429 2 Cl pz
127 -2.180130 2 Cl py 124 -2.160013 2 Cl py
135 -1.884501 2 Cl pz 134 1.539292 2 Cl py
138 0.991794 2 Cl pz 137 -0.810115 2 Cl py
141 -0.480726 2 Cl pz 140 0.392666 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.568735D+01
MO Center= 1.9D+00, 3.1D-07, 3.5D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.669058 2 Cl py 124 2.644430 2 Cl py
128 2.180131 2 Cl pz 125 2.160013 2 Cl pz
134 -1.884504 2 Cl py 135 -1.539293 2 Cl pz
137 0.991799 2 Cl py 138 0.810116 2 Cl pz
140 -0.480728 2 Cl py 141 -0.392666 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.697560D+01
MO Center= 1.9D+00, 1.8D-07, 1.2D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.606968 1 Dy s 123 3.569903 2 Cl px
126 3.560791 2 Cl px 50 3.164713 1 Dy dxx
133 -2.786725 2 Cl px 53 -2.162663 1 Dy dyy
55 -2.162655 1 Dy dzz 114 2.087131 1 Dy gyyzz
136 2.032668 2 Cl px 20 -1.894159 1 Dy px
Vector 142 Occ=0.000000D+00 E= 4.836981D+01
MO Center= -4.0D-01, 8.2D-06, 6.3D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.657685 1 Dy py 18 18.883434 1 Dy py
73 -16.522861 1 Dy fxxy 78 -16.522299 1 Dy fyyy
80 -16.522396 1 Dy fyzz 83 -11.466394 1 Dy fxxy
88 -11.468462 1 Dy fyyy 90 -11.468410 1 Dy fyzz
63 -9.685263 1 Dy fxxy 68 -9.684885 1 Dy fyyy
Vector 143 Occ=0.000000D+00 E= 4.837035D+01
MO Center= -4.0D-01, -3.0D-06, 2.2D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.657369 1 Dy pz 19 18.883426 1 Dy pz
74 -16.522816 1 Dy fxxz 79 -16.522351 1 Dy fyyz
81 -16.522141 1 Dy fzzz 84 -11.466200 1 Dy fxxz
89 -11.468217 1 Dy fyyz 91 -11.468333 1 Dy fzzz
64 -9.685051 1 Dy fxxz 69 -9.684546 1 Dy fyyz
Vector 144 Occ=0.000000D+00 E= 4.845445D+01
MO Center= -4.0D-01, -6.3D-06, -2.0D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.225960 1 Dy px 17 18.798949 1 Dy px
72 -16.684535 1 Dy fxxx 75 -16.682407 1 Dy fxyy
77 -16.682431 1 Dy fxzz 82 -11.879449 1 Dy fxxx
85 -11.886229 1 Dy fxyy 87 -11.886217 1 Dy fxzz
62 -9.722163 1 Dy fxxx 65 -9.723157 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.203653D+01
MO Center= -4.2D-01, 5.4D-07, -2.6D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.520571 1 Dy s 32 -33.417953 1 Dy dxx
35 -33.435095 1 Dy dyy 37 -33.435116 1 Dy dzz
4 -22.411596 1 Dy s 8 -20.539417 1 Dy s
38 -15.950718 1 Dy dxx 41 -15.857626 1 Dy dyy
43 -15.857605 1 Dy dzz 9 14.857234 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.213651D+02
MO Center= -4.0D-01, -3.5D-05, -2.8D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.440837 1 Dy py 63 13.610281 1 Dy fxxy
68 13.610381 1 Dy fyyy 70 13.610288 1 Dy fyzz
16 12.799171 1 Dy pz 64 10.595595 1 Dy fxxz
69 10.595768 1 Dy fyyz 71 10.595594 1 Dy fzzz
18 -7.963110 1 Dy py 19 -6.199251 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.213676D+02
MO Center= -4.0D-01, 5.1D-05, -5.9D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.283532 1 Dy pz 15 -13.182341 1 Dy py
64 12.652303 1 Dy fxxz 69 12.652218 1 Dy fyyz
71 12.652322 1 Dy fzzz 63 -10.912840 1 Dy fxxy
68 -10.912824 1 Dy fyyy 70 -10.912967 1 Dy fyzz
19 -7.402621 1 Dy pz 18 6.384920 1 Dy py
Vector 148 Occ=0.000000D+00 E= 1.213740D+02
MO Center= -4.0D-01, -1.6D-05, 8.5D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.892883 1 Dy px 62 16.465020 1 Dy fxxx
65 16.464866 1 Dy fxyy 67 16.464857 1 Dy fxzz
17 -9.641677 1 Dy px 16 6.952111 1 Dy pz
64 5.755142 1 Dy fxxz 69 5.755245 1 Dy fyyz
71 5.755236 1 Dy fzzz 72 5.736689 1 Dy fxxx
Vector 149 Occ=0.000000D+00 E= 1.239485D+02
MO Center= -4.1D-01, -3.8D-07, 1.6D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.317731 1 Dy s 4 -48.814093 1 Dy s
32 -48.076958 1 Dy dxx 35 -48.090408 1 Dy dyy
37 -48.090398 1 Dy dzz 3 34.999977 1 Dy s
5 20.043606 1 Dy s 8 -17.952981 1 Dy s
2 -17.495929 1 Dy s 38 -16.481878 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209093D+02
MO Center= 1.9D+00, 2.4D-09, -5.2D-09, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978760 2 Cl s 119 -1.764869 2 Cl s
117 -1.555224 2 Cl s 121 1.114564 2 Cl s
122 1.018912 2 Cl s 120 0.786528 2 Cl s
142 -0.614264 2 Cl dxx 145 -0.613704 2 Cl dyy
147 -0.613704 2 Cl dzz 148 -0.423721 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.767223D+02
MO Center= -4.0D-01, 2.2D-07, -7.3D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.224163 1 Dy s 4 -27.527348 1 Dy s
3 27.372607 1 Dy s 32 -20.915086 1 Dy dxx
35 -20.919052 1 Dy dyy 37 -20.919053 1 Dy dzz
2 -14.175225 1 Dy s 5 13.854038 1 Dy s
38 -5.928075 1 Dy dxx 41 -5.906013 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.060590D+02
MO Center= -4.0D-01, 7.7D-09, -5.0D-08, r^2= 9.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.542629 1 Dy s 3 20.238842 1 Dy s
4 -15.675577 1 Dy s 2 -13.117328 1 Dy s
32 -9.831332 1 Dy dxx 35 -9.832372 1 Dy dyy
37 -9.832373 1 Dy dzz 5 8.549446 1 Dy s
7 -2.489651 1 Dy s 38 -2.254734 1 Dy dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.757278 0.000000 0.000000 -0.000043 -0.000268 0.000642
2 Cl 3.634454 0.000000 0.000000 0.000043 0.000268 -0.000642
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 3.29 |
----------------------------------------
| WALL | 0.02 | 3.79 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -1345.30948136 -5.6D-04 0.00004 0.00004 0.02253 0.03903 1452.6
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 2.32400 0.00004
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=b3lyp formula=Cl1Dy1 charge=1 mult=7
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Dy Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
1.10D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1345.3094813641 4.93D-04 1.30D-04 1357.5
Total DFT energy = -1345.309481364075
One electron energy = -2493.202365740859
Coulomb energy = 1081.634736198997
Exchange-Corr. energy = -80.844053561157
Nuclear repulsion energy = 147.102201738943
Numeric. integr. density = 53.999999953178
Total iterative time = 1.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017334D+02
MO Center= 1.9D+00, -2.8D-09, 7.8D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653935 2 Cl s 117 0.411633 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.528108D+01
MO Center= -4.0D-01, -1.1D-05, 2.9D-05, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.081588 1 Dy s 5 -0.984247 1 Dy s
3 -0.582058 1 Dy s 6 -0.438521 1 Dy s
2 0.126889 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.103524D+01
MO Center= -4.0D-01, 5.4D-05, -1.7D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.490799 1 Dy py 16 0.466297 1 Dy pz
12 0.217341 1 Dy py 13 0.206492 1 Dy pz
14 -0.195847 1 Dy px 11 -0.086705 1 Dy px
21 -0.032429 1 Dy py 22 -0.030802 1 Dy pz
69 -0.026526 1 Dy fyyz 68 -0.025082 1 Dy fyyy
Vector 4 Occ=1.000000D+00 E=-1.102930D+01
MO Center= -4.0D-01, -8.5D-05, 1.6D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.487996 1 Dy py 16 -0.365062 1 Dy pz
14 0.354077 1 Dy px 12 0.216061 1 Dy py
13 -0.161632 1 Dy pz 11 0.156728 1 Dy px
21 -0.032222 1 Dy py 70 -0.025769 1 Dy fyzz
Vector 5 Occ=1.000000D+00 E=-1.101243D+01
MO Center= -4.0D-01, 2.8D-05, -1.4D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.577373 1 Dy px 16 0.382056 1 Dy pz
11 0.255440 1 Dy px 13 0.169071 1 Dy pz
15 -0.132776 1 Dy py 12 -0.058757 1 Dy py
20 -0.038387 1 Dy px 62 -0.028120 1 Dy fxxx
65 -0.027212 1 Dy fxyy 22 -0.025225 1 Dy pz
Vector 6 Occ=1.000000D+00 E=-9.648135D+00
MO Center= 1.9D+00, -1.9D-06, 6.5D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612427 2 Cl s 119 0.500766 2 Cl s
118 -0.327284 2 Cl s 117 -0.121774 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.407717D+00
MO Center= 1.9D+00, 6.8D-06, -2.2D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.232126 2 Cl px 126 0.333143 2 Cl px
125 -0.060024 2 Cl pz 133 0.052359 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.405261D+00
MO Center= 1.9D+00, -8.7D-06, 2.7D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.192238 2 Cl py 127 0.322306 2 Cl py
125 -0.315845 2 Cl pz 128 -0.085385 2 Cl pz
134 0.050684 2 Cl py 123 -0.033158 2 Cl px
Vector 9 Occ=1.000000D+00 E=-7.405247D+00
MO Center= 1.9D+00, 3.6D-06, 1.4D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.191188 2 Cl pz 128 0.322022 2 Cl pz
124 0.317050 2 Cl py 127 0.085710 2 Cl py
123 0.053299 2 Cl px 135 0.050639 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-5.965266D+00
MO Center= -4.0D-01, -2.6D-06, -2.2D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.882239 1 Dy dyz 35 0.518926 1 Dy dyy
34 0.332361 1 Dy dxz 42 0.321541 1 Dy dyz
32 -0.277267 1 Dy dxx 37 -0.242037 1 Dy dzz
41 0.188985 1 Dy dyy 33 -0.185109 1 Dy dxy
40 0.121108 1 Dy dxz 38 -0.101317 1 Dy dxx
Vector 11 Occ=1.000000D+00 E=-5.945458D+00
MO Center= -4.0D-01, 8.6D-06, -1.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.678886 1 Dy dxx 37 -0.568859 1 Dy dzz
36 0.278609 1 Dy dyz 38 0.248346 1 Dy dxx
43 -0.207261 1 Dy dzz 34 -0.185643 1 Dy dxz
33 -0.161813 1 Dy dxy 35 -0.109090 1 Dy dyy
42 0.101663 1 Dy dyz 40 -0.067627 1 Dy dxz
Vector 12 Occ=1.000000D+00 E=-5.926179D+00
MO Center= -4.0D-01, 3.4D-05, -3.6D-07, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.833672 1 Dy dyz 33 0.547740 1 Dy dxy
35 -0.461510 1 Dy dyy 37 0.331752 1 Dy dzz
42 0.304279 1 Dy dyz 34 0.233139 1 Dy dxz
39 0.200045 1 Dy dxy 41 -0.168405 1 Dy dyy
32 0.129930 1 Dy dxx 43 0.121115 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.920811D+00
MO Center= -4.0D-01, -3.3D-05, 3.9D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.088842 1 Dy dxy 39 0.397465 1 Dy dxy
34 0.375014 1 Dy dxz 36 -0.332017 1 Dy dyz
37 -0.290329 1 Dy dzz 35 0.245110 1 Dy dyy
40 0.136860 1 Dy dxz 42 -0.121082 1 Dy dyz
43 -0.105904 1 Dy dzz 41 0.089428 1 Dy dyy
Vector 14 Occ=1.000000D+00 E=-5.915385D+00
MO Center= -4.0D-01, 3.6D-06, -3.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.178571 1 Dy dxz 40 0.430442 1 Dy dxz
33 -0.427983 1 Dy dxy 36 -0.263690 1 Dy dyz
39 -0.156330 1 Dy dxy 35 -0.149816 1 Dy dyy
32 0.144583 1 Dy dxx 42 -0.096249 1 Dy dyz
46 0.093909 1 Dy dxz 41 -0.054681 1 Dy dyy
Vector 15 Occ=1.000000D+00 E=-2.259355D+00
MO Center= -4.1D-01, 1.6D-04, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721567 1 Dy s 4 -0.570791 1 Dy s
8 -0.477596 1 Dy s 3 0.268745 1 Dy s
6 0.241638 1 Dy s 9 -0.198635 1 Dy s
44 -0.170847 1 Dy dxx 47 -0.168444 1 Dy dyy
49 -0.168085 1 Dy dzz 7 -0.146365 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397687D+00
MO Center= -3.6D-01, 2.1D-04, -5.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.675168 1 Dy px 14 0.443996 1 Dy px
23 0.417415 1 Dy px 22 -0.282793 1 Dy pz
17 0.240103 1 Dy px 16 -0.192314 1 Dy pz
25 -0.167300 1 Dy pz 11 0.153970 1 Dy px
19 -0.109010 1 Dy pz 85 -0.073679 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392678D+00
MO Center= -4.0D-01, -6.0D-04, 7.5D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.660997 1 Dy py 15 0.449807 1 Dy py
24 0.392575 1 Dy py 22 0.258154 1 Dy pz
18 0.253872 1 Dy py 16 0.175690 1 Dy pz
12 0.155894 1 Dy py 25 0.153287 1 Dy pz
20 0.122660 1 Dy px 19 0.099201 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388875D+00
MO Center= -4.0D-01, 5.2D-04, -5.0D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.608768 1 Dy pz 16 0.414369 1 Dy pz
25 0.362831 1 Dy pz 21 -0.284281 1 Dy py
20 0.258978 1 Dy px 19 0.232857 1 Dy pz
15 -0.193487 1 Dy py 14 0.170390 1 Dy px
24 -0.169450 1 Dy py 23 0.161333 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.868222D-01
MO Center= 1.8D+00, 4.0D-05, -1.7D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720056 2 Cl s 120 -0.402970 2 Cl s
122 0.302679 2 Cl s 119 -0.223184 2 Cl s
20 -0.140276 1 Dy px 50 0.122789 1 Dy dxx
118 0.109120 2 Cl s 14 -0.091339 1 Dy px
23 -0.078796 1 Dy px 148 0.072270 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.741779D-01
MO Center= -4.0D-01, 6.3D-05, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.540317 1 Dy fyyz 79 0.701206 1 Dy fyyz
63 -0.688735 1 Dy fxxy 89 0.441718 1 Dy fyyz
71 -0.409671 1 Dy fzzz 73 -0.313454 1 Dy fxxy
64 -0.310722 1 Dy fxxz 65 -0.246655 1 Dy fxyy
68 0.231292 1 Dy fyyy 83 -0.197131 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.717826D-01
MO Center= -4.0D-01, -1.1D-05, 1.3D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.341332 1 Dy fyzz 67 0.678761 1 Dy fxzz
80 0.610881 1 Dy fyzz 68 -0.471529 1 Dy fyyy
65 0.431802 1 Dy fxyy 90 0.385414 1 Dy fyzz
62 -0.370170 1 Dy fxxx 66 -0.310029 1 Dy fxyz
77 0.309677 1 Dy fxzz 69 0.239284 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.691222D-01
MO Center= -4.0D-01, -6.1D-04, 7.8D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.502994 1 Dy fxyz 65 1.012791 1 Dy fxyy
64 0.785481 1 Dy fxxz 76 0.684468 1 Dy fxyz
63 -0.604968 1 Dy fxxy 75 0.461359 1 Dy fxyy
86 0.430616 1 Dy fxyz 67 -0.368583 1 Dy fxzz
74 0.357993 1 Dy fxxz 85 0.291920 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.627459D-01
MO Center= -4.0D-01, 4.2D-04, 2.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.138895 1 Dy fxxy 64 0.990492 1 Dy fxxz
70 -0.623485 1 Dy fyzz 73 0.519369 1 Dy fxxy
71 -0.471793 1 Dy fzzz 74 0.451665 1 Dy fxxz
69 0.424256 1 Dy fyyz 83 0.328318 1 Dy fxxy
66 -0.325370 1 Dy fxyz 80 -0.284226 1 Dy fyzz
Vector 24 Occ=1.000000D+00 E=-7.568213D-01
MO Center= -4.0D-01, -1.9D-04, -8.3D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.325170 1 Dy fxyz 64 -0.878882 1 Dy fxxz
63 0.854009 1 Dy fxxy 67 -0.701060 1 Dy fxzz
76 0.604605 1 Dy fxyz 69 0.521476 1 Dy fyyz
74 -0.401085 1 Dy fxxz 73 0.389744 1 Dy fxxy
86 0.382374 1 Dy fxyz 65 0.373755 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.487349D-01
MO Center= -3.9D-01, 7.2D-04, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957962 1 Dy fxzz 70 -0.863266 1 Dy fyzz
64 -0.643878 1 Dy fxxz 65 0.642164 1 Dy fxyy
62 -0.533557 1 Dy fxxx 77 0.438114 1 Dy fxzz
80 -0.394153 1 Dy fyzz 74 -0.294380 1 Dy fxxz
75 0.293937 1 Dy fxyy 87 0.282830 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.261615D-01
MO Center= -4.0D-01, -1.2D-06, -7.7D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.765605 1 Dy fxyz 65 -1.046529 1 Dy fxyy
67 0.947962 1 Dy fxzz 76 0.808664 1 Dy fxyz
86 0.519684 1 Dy fxyz 75 -0.479411 1 Dy fxyy
77 0.434102 1 Dy fxzz 85 -0.308359 1 Dy fxyy
87 0.278670 1 Dy fxzz 64 0.204770 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.535952D-01
MO Center= 1.6D+00, 1.8D-04, -8.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512562 2 Cl px 50 -0.461392 1 Dy dxx
9 -0.342199 1 Dy s 123 -0.329907 2 Cl px
139 0.257494 2 Cl px 133 0.249125 2 Cl px
53 0.188720 1 Dy dyy 55 0.187339 1 Dy dzz
8 0.169818 1 Dy s 102 0.135814 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.249128D-01
MO Center= 1.7D+00, -2.2D-04, -1.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.415245 1 Dy dxz 138 0.416480 2 Cl pz
51 -0.347235 1 Dy dxy 137 -0.348124 2 Cl py
125 -0.254531 2 Cl pz 141 0.251049 2 Cl pz
124 0.212751 2 Cl py 140 -0.209789 2 Cl py
135 0.189101 2 Cl pz 134 -0.158060 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.247975D-01
MO Center= 1.7D+00, 2.5D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.415160 1 Dy dxy 137 0.416609 2 Cl py
52 0.346841 1 Dy dxz 138 0.348204 2 Cl pz
124 -0.254590 2 Cl py 140 0.250902 2 Cl py
125 -0.212793 2 Cl pz 141 0.209761 2 Cl pz
134 0.189152 2 Cl py 135 0.158098 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.819326D-01
MO Center= -5.3D-01, 1.3D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.493574 1 Dy s 50 -0.596722 1 Dy dxx
8 -0.397720 1 Dy s 56 -0.369379 1 Dy dxx
53 0.343049 1 Dy dyy 55 0.319021 1 Dy dzz
114 -0.244644 1 Dy gyyzz 5 0.216677 1 Dy s
4 -0.165470 1 Dy s 102 0.163840 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.063026D-01
MO Center= -4.1D-01, -2.7D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.406849 1 Dy dyz 55 -0.639594 1 Dy dzz
53 0.634821 1 Dy dyy 60 0.459548 1 Dy dyz
106 -0.427253 1 Dy gxxyz 113 -0.401385 1 Dy gyyyz
115 -0.403164 1 Dy gyzzz 36 -0.291779 1 Dy dyz
59 0.211014 1 Dy dyy 61 -0.205276 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.019437D-01
MO Center= -4.1D-01, 3.5D-04, -3.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.271675 1 Dy dyz 53 -0.702546 1 Dy dyy
55 0.702125 1 Dy dzz 60 0.426819 1 Dy dyz
106 -0.387692 1 Dy gxxyz 113 -0.364659 1 Dy gyyyz
115 -0.364400 1 Dy gyzzz 36 -0.261438 1 Dy dyz
61 0.236634 1 Dy dzz 59 -0.234823 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.792548D-01
MO Center= -5.3D-01, -3.1D-03, -6.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.733681 1 Dy dxy 57 0.632045 1 Dy dxy
103 -0.503724 1 Dy gxxxy 108 -0.490376 1 Dy gxyyy
110 -0.491010 1 Dy gxyzz 33 -0.362244 1 Dy dxy
52 0.335605 1 Dy dxz 45 0.210485 1 Dy dxy
140 -0.207200 2 Cl py 27 -0.176825 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.790468D-01
MO Center= -5.3D-01, 5.5D-03, 2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.731047 1 Dy dxz 58 0.631394 1 Dy dxz
104 -0.502241 1 Dy gxxxz 109 -0.490047 1 Dy gxyyz
111 -0.489803 1 Dy gxzzz 34 -0.361584 1 Dy dxz
51 -0.334636 1 Dy dxy 46 0.209995 1 Dy dxz
141 -0.207153 2 Cl pz 28 -0.175225 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.578450D-01
MO Center= -1.2D+00, 1.2D-03, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.743978 1 Dy dxx 9 0.436563 1 Dy s
26 -0.337466 1 Dy px 56 0.322530 1 Dy dxx
55 -0.299053 1 Dy dzz 53 -0.291949 1 Dy dyy
122 -0.264546 2 Cl s 20 0.259047 1 Dy px
29 -0.215488 1 Dy px 139 0.213313 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.008997D-01
MO Center= -2.5D-01, -6.7D-04, -4.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.608576 1 Dy py 51 0.508076 1 Dy dxy
30 0.471178 1 Dy py 28 0.356784 1 Dy pz
52 0.298550 1 Dy dxz 31 0.276126 1 Dy pz
21 -0.188114 1 Dy py 140 -0.157468 2 Cl py
137 -0.142887 2 Cl py 103 -0.141779 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.003524D-01
MO Center= -2.5D-01, -1.2D-03, 5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.606666 1 Dy pz 52 0.504355 1 Dy dxz
31 0.474420 1 Dy pz 27 -0.355683 1 Dy py
51 -0.295049 1 Dy dxy 30 -0.278253 1 Dy py
22 -0.187613 1 Dy pz 141 -0.156581 2 Cl pz
138 -0.142578 2 Cl pz 104 -0.140798 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.197384D-01
MO Center= 1.3D+00, 1.3D-04, 5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.230079 1 Dy s 29 1.169148 1 Dy px
129 -0.752231 2 Cl s 122 -0.616555 2 Cl s
9 -0.546130 1 Dy s 50 0.527716 1 Dy dxx
56 0.451218 1 Dy dxx 26 0.341380 1 Dy px
130 0.299084 2 Cl px 139 0.188542 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.238698D-02
MO Center= -2.0D+00, 6.0D-04, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.133540 1 Dy s 10 -1.880015 1 Dy s
29 0.754150 1 Dy px 122 -0.583121 2 Cl s
53 -0.374049 1 Dy dyy 55 -0.373102 1 Dy dzz
129 -0.331171 2 Cl s 59 -0.273720 1 Dy dyy
61 -0.274542 1 Dy dzz 139 0.247641 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.379047D-02
MO Center= 2.1D+00, 4.2D-03, -6.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.204701 2 Cl pz 131 -0.822186 2 Cl py
28 -0.657118 1 Dy pz 52 -0.561704 1 Dy dxz
27 0.449161 1 Dy py 141 -0.420306 2 Cl pz
51 0.383374 1 Dy dxy 140 0.286894 2 Cl py
109 0.245543 1 Dy gxyyz 111 0.245162 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.370066D-02
MO Center= 2.1D+00, -3.8D-03, -2.6D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.198618 2 Cl py 132 0.818744 2 Cl pz
27 -0.667148 1 Dy py 51 -0.556986 1 Dy dxy
28 -0.455001 1 Dy pz 140 -0.417987 2 Cl py
52 -0.380436 1 Dy dxz 141 -0.285471 2 Cl pz
108 0.242798 1 Dy gxyyy 110 0.243262 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.656717D-02
MO Center= 1.4D+00, 1.9D-03, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.767410 2 Cl s 29 -1.836176 1 Dy px
10 -1.634101 1 Dy s 122 -1.418404 2 Cl s
9 -0.866907 1 Dy s 139 -0.652579 2 Cl px
53 0.407834 1 Dy dyy 55 0.404969 1 Dy dzz
50 -0.395982 1 Dy dxx 114 -0.305159 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.720951D-02
MO Center= -9.0D-01, 4.1D-03, 2.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.570689 1 Dy py 30 -1.552392 1 Dy py
28 0.917996 1 Dy pz 31 -0.907716 1 Dy pz
131 0.841335 2 Cl py 51 -0.569466 1 Dy dxy
132 0.492446 2 Cl pz 93 -0.399127 1 Dy fxxy
140 -0.373335 2 Cl py 24 0.369867 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.700585D-02
MO Center= -9.0D-01, -7.0D-03, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.579212 1 Dy pz 31 -1.552058 1 Dy pz
27 -0.923745 1 Dy py 30 0.907444 1 Dy py
132 0.832563 2 Cl pz 52 -0.564058 1 Dy dxz
131 -0.486272 2 Cl py 94 -0.401251 1 Dy fxxz
25 0.372900 1 Dy pz 99 -0.373318 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.544044D-02
MO Center= 2.1D+00, -3.1D-04, -5.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.432123 2 Cl s 130 -2.644398 2 Cl px
122 -2.508633 2 Cl s 10 -1.659385 1 Dy s
29 -1.543223 1 Dy px 9 -1.047300 1 Dy s
121 0.477856 2 Cl s 59 -0.475405 1 Dy dyy
61 -0.475383 1 Dy dzz 151 0.444231 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.479208D-02
MO Center= -3.4D-01, 1.4D-04, -2.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.697928 1 Dy dyz 106 -1.773990 1 Dy gxxyz
113 -1.750958 1 Dy gyyyz 115 -1.751991 1 Dy gyzzz
53 1.723396 1 Dy dyy 55 -1.612496 1 Dy dzz
60 -1.545707 1 Dy dyz 107 0.812493 1 Dy gxxzz
112 -0.811411 1 Dy gyyyy 105 -0.787876 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.704820D-02
MO Center= -3.4D-01, 3.3D-06, 2.9D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.368832 1 Dy dyz 55 1.918112 1 Dy dzz
53 -1.837521 1 Dy dyy 106 -1.616948 1 Dy gxxyz
113 -1.595811 1 Dy gyyyz 115 -1.595869 1 Dy gyzzz
60 -1.390514 1 Dy dyz 105 0.910049 1 Dy gxxyy
116 -0.905122 1 Dy gzzzz 107 -0.892618 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.937723D-02
MO Center= 1.9D-01, -1.3D-04, 7.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.588727 1 Dy s 26 2.599940 1 Dy px
29 -1.283961 1 Dy px 50 1.174639 1 Dy dxx
55 -0.940438 1 Dy dzz 53 -0.895360 1 Dy dyy
139 0.827024 2 Cl px 122 -0.821374 2 Cl s
10 -0.713926 1 Dy s 114 0.709852 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.219820D-02
MO Center= -5.3D-02, 3.7D-03, 1.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.957543 1 Dy dxy 57 -2.653122 1 Dy dxy
103 -2.357998 1 Dy gxxxy 108 -2.343454 1 Dy gxyyy
110 -2.342285 1 Dy gxyzz 131 0.772019 2 Cl py
52 -0.732011 1 Dy dxz 30 -0.655932 1 Dy py
45 -0.596922 1 Dy dxy 58 0.391449 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.228732D-02
MO Center= -5.4D-02, -3.7D-03, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.960223 1 Dy dxz 58 -2.653137 1 Dy dxz
104 -2.359341 1 Dy gxxxz 109 -2.343707 1 Dy gxyyz
111 -2.344767 1 Dy gxzzz 132 0.771602 2 Cl pz
51 0.731306 1 Dy dxy 31 -0.655568 1 Dy pz
46 -0.597631 1 Dy dxz 57 -0.391462 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.382588D-01
MO Center= -1.9D-01, -1.6D-04, 5.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.522905 2 Cl s 9 -4.077055 1 Dy s
26 -4.096364 1 Dy px 122 2.965846 2 Cl s
56 -2.816625 1 Dy dxx 10 -2.209139 1 Dy s
29 -2.063054 1 Dy px 139 -1.819335 2 Cl px
53 -1.661570 1 Dy dyy 55 -1.666522 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.111010D-01
MO Center= 9.5D-02, 2.5D-04, -6.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.259832 1 Dy s 56 -5.175186 1 Dy dxx
129 4.157806 2 Cl s 59 -3.930600 1 Dy dyy
61 -3.930081 1 Dy dzz 26 -2.167828 1 Dy px
130 -2.050450 2 Cl px 8 -1.451295 1 Dy s
29 -1.128249 1 Dy px 53 -1.086706 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.496453D-01
MO Center= 1.5D+00, -5.1D-04, 5.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.410885 2 Cl s 9 -3.356832 1 Dy s
139 -2.912131 2 Cl px 130 1.595204 2 Cl px
53 1.532082 1 Dy dyy 55 1.528946 1 Dy dzz
121 -1.397514 2 Cl s 50 1.344967 1 Dy dxx
114 -1.219493 1 Dy gyyzz 92 -1.129889 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.563791D-01
MO Center= 1.4D+00, 1.3D-03, 1.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.437318 1 Dy fxxy 149 -1.136540 2 Cl dxy
51 0.950969 1 Dy dxy 131 0.795479 2 Cl py
140 -0.664877 2 Cl py 108 -0.639943 1 Dy gxyyy
110 -0.640118 1 Dy gxyzz 27 -0.629374 1 Dy py
24 -0.542868 1 Dy py 103 -0.526900 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.564257D-01
MO Center= 1.4D+00, -1.5D-04, -4.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.437213 1 Dy fxxz 150 -1.136344 2 Cl dxz
52 0.951234 1 Dy dxz 132 0.796276 2 Cl pz
141 -0.666178 2 Cl pz 109 -0.640521 1 Dy gxyyz
111 -0.640167 1 Dy gxzzz 28 -0.630194 1 Dy pz
25 -0.543944 1 Dy pz 104 -0.526980 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.607229D-01
MO Center= 1.6D+00, -1.9D-04, -4.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045840 2 Cl dyz 96 0.931739 1 Dy fxyz
54 0.514898 1 Dy dyz 151 0.466606 2 Cl dyy
153 -0.468127 2 Cl dzz 95 0.415375 1 Dy fxyy
97 -0.417415 1 Dy fxzz 60 -0.305048 1 Dy dyz
113 -0.279432 1 Dy gyyyz 115 -0.279306 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.611161D-01
MO Center= 1.6D+00, -4.3D-04, -6.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936428 2 Cl dyz 96 0.822066 1 Dy fxyz
151 -0.524217 2 Cl dyy 153 0.523533 2 Cl dzz
54 0.467380 1 Dy dyz 95 -0.460308 1 Dy fxyy
97 0.459415 1 Dy fxzz 60 -0.274250 1 Dy dyz
55 0.262395 1 Dy dzz 53 -0.260299 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205500D-01
MO Center= 1.8D+00, 2.0D-03, -2.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.876956 2 Cl pz 140 -1.391647 2 Cl py
132 -1.223644 2 Cl pz 131 0.907356 2 Cl py
138 -0.838531 2 Cl pz 137 0.621724 2 Cl py
52 -0.397770 1 Dy dxz 31 0.369982 1 Dy pz
51 0.294767 1 Dy dxy 94 0.287886 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206849D-01
MO Center= 1.8D+00, -1.2D-03, -4.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.877041 2 Cl py 141 1.391490 2 Cl pz
131 -1.224216 2 Cl py 132 -0.907437 2 Cl pz
137 -0.838671 2 Cl py 138 -0.621719 2 Cl pz
51 -0.399906 1 Dy dxy 30 0.368981 1 Dy py
52 -0.296614 1 Dy dxz 93 0.284124 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.602967D-01
MO Center= 2.1D+00, -1.1D-03, 4.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.015511 2 Cl s 129 -4.746431 2 Cl s
121 -3.076731 2 Cl s 9 2.381285 1 Dy s
148 -2.238913 2 Cl dxx 151 -1.638952 2 Cl dyy
153 -1.639182 2 Cl dzz 26 1.504355 1 Dy px
10 1.316415 1 Dy s 139 1.219507 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.375875D-01
MO Center= -4.4D-01, -1.6D-03, -7.8D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.697211 1 Dy py 98 -2.957046 1 Dy fyyy
100 -2.951683 1 Dy fyzz 27 2.916904 1 Dy py
93 -2.689465 1 Dy fxxy 25 2.225469 1 Dy pz
83 -1.973677 1 Dy fxxy 88 -1.955076 1 Dy fyyy
90 -1.956018 1 Dy fyzz 99 -1.881630 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.382937D-01
MO Center= -4.4D-01, 1.9D-03, -3.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.704444 1 Dy pz 101 -2.965674 1 Dy fzzz
99 -2.938984 1 Dy fyyz 28 2.916489 1 Dy pz
94 -2.693857 1 Dy fxxz 24 -2.228426 1 Dy py
84 -1.976253 1 Dy fxxz 89 -1.960330 1 Dy fyyz
91 -1.957441 1 Dy fzzz 22 1.833356 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.429135D-01
MO Center= -4.1D-01, 1.8D-04, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391067 1 Dy fyyz 101 -0.859502 1 Dy fzzz
69 -0.489611 1 Dy fyyz 89 -0.250017 1 Dy fyyz
100 -0.236473 1 Dy fyzz 24 0.173865 1 Dy py
71 0.162322 1 Dy fzzz 27 0.134068 1 Dy py
93 -0.129750 1 Dy fxxy 98 -0.105001 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.434034D-01
MO Center= -4.1D-01, 7.3D-05, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482746 1 Dy fyzz 98 -0.770410 1 Dy fyyy
70 -0.489866 1 Dy fyzz 90 -0.192206 1 Dy fyzz
68 0.164049 1 Dy fyyy 101 -0.105522 1 Dy fzzz
88 0.102159 1 Dy fyyy 25 0.091189 1 Dy pz
122 -0.074822 2 Cl s 110 -0.073484 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.701078D-01
MO Center= 4.3D-01, -4.3D-04, 2.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.745101 2 Cl s 9 -8.216511 1 Dy s
26 -4.971166 1 Dy px 121 -3.623920 2 Cl s
23 -2.929820 1 Dy px 92 2.590085 1 Dy fxxx
139 -2.556019 2 Cl px 97 2.347113 1 Dy fxzz
95 2.328735 1 Dy fxyy 53 2.121576 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.864887D-01
MO Center= -1.3D-01, 2.5D-05, -2.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830903 1 Dy fxyz 95 1.293382 1 Dy fxyy
97 -1.234442 1 Dy fxzz 66 -0.566305 1 Dy fxyz
152 -0.446953 2 Cl dyz 54 -0.267918 1 Dy dyz
67 0.253809 1 Dy fxzz 65 -0.251873 1 Dy fxyy
86 -0.227557 1 Dy fxyz 151 -0.220386 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.895272D-01
MO Center= -1.4D-01, -1.8D-05, -6.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535336 1 Dy fxyz 97 1.426763 1 Dy fxzz
95 -1.412602 1 Dy fxyy 66 -0.514190 1 Dy fxyz
152 -0.394958 2 Cl dyz 65 0.288172 1 Dy fxyy
67 -0.287687 1 Dy fxzz 54 -0.237814 1 Dy dyz
153 -0.225932 2 Cl dzz 86 -0.215558 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.199098D-01
MO Center= 6.7D-01, 2.0D-05, 9.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.588914 1 Dy s 56 -5.852742 1 Dy dxx
59 -4.548442 1 Dy dyy 61 -4.547835 1 Dy dzz
53 -4.262315 1 Dy dyy 55 -4.266771 1 Dy dzz
95 3.774583 1 Dy fxyy 97 3.777005 1 Dy fxzz
26 -3.731438 1 Dy px 23 -3.414459 1 Dy px
Vector 69 Occ=0.000000D+00 E= 6.570242D-01
MO Center= 8.3D-02, -5.1D-04, 6.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.634786 1 Dy dxy 93 -2.464199 1 Dy fxxy
108 -1.793748 1 Dy gxyyy 110 -1.793440 1 Dy gxyzz
103 -1.346952 1 Dy gxxxy 149 -1.039705 2 Cl dxy
57 -1.015125 1 Dy dxy 45 -0.795914 1 Dy dxy
140 0.766093 2 Cl py 52 0.736788 1 Dy dxz
Vector 70 Occ=0.000000D+00 E= 6.572164D-01
MO Center= 8.2D-02, 4.2D-04, 2.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.633021 1 Dy dxz 94 -2.463245 1 Dy fxxz
109 -1.792281 1 Dy gxyyz 111 -1.792707 1 Dy gxzzz
104 -1.345976 1 Dy gxxxz 150 -1.039326 2 Cl dxz
58 -1.014736 1 Dy dxz 46 -0.795364 1 Dy dxz
141 0.765944 2 Cl pz 51 -0.736008 1 Dy dxy
Vector 71 Occ=0.000000D+00 E= 7.961091D-01
MO Center= -2.1D-01, 2.5D-05, -4.6D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.322659 1 Dy s 122 -7.193558 2 Cl s
50 -4.284510 1 Dy dxx 59 -2.946785 1 Dy dyy
61 -2.945203 1 Dy dzz 26 2.722709 1 Dy px
129 -2.452885 2 Cl s 121 2.399075 2 Cl s
139 2.400084 2 Cl px 102 2.190552 1 Dy gxxxx
Vector 72 Occ=0.000000D+00 E= 9.213555D-01
MO Center= -5.1D-01, 1.4D-04, -2.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 70.922735 1 Dy s 53 -20.921725 1 Dy dyy
55 -20.895436 1 Dy dzz 56 -20.174315 1 Dy dxx
59 -19.911500 1 Dy dyy 61 -19.913719 1 Dy dzz
50 -18.619324 1 Dy dxx 114 11.081140 1 Dy gyyzz
105 9.898730 1 Dy gxxyy 107 9.882599 1 Dy gxxzz
Vector 73 Occ=0.000000D+00 E= 1.043664D+00
MO Center= -4.0D-01, -8.2D-05, 5.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.448312 1 Dy dyz 106 -10.545102 1 Dy gxxyz
113 -10.527811 1 Dy gyyyz 115 -10.526092 1 Dy gyzzz
55 -7.965894 1 Dy dzz 53 7.885442 1 Dy dyy
48 -5.043275 1 Dy dyz 107 4.813307 1 Dy gxxzz
116 4.790358 1 Dy gzzzz 105 -4.766499 1 Dy gxxyy
Vector 74 Occ=0.000000D+00 E= 1.048987D+00
MO Center= -4.0D-01, -1.5D-05, -5.6D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.907135 1 Dy dyz 106 -9.618756 1 Dy gxxyz
113 -9.605375 1 Dy gyyyz 115 -9.604862 1 Dy gyzzz
53 -8.763966 1 Dy dyy 55 8.746466 1 Dy dzz
105 5.299853 1 Dy gxxyy 107 -5.288204 1 Dy gxxzz
112 5.287943 1 Dy gyyyy 116 -5.285339 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.164673D+00
MO Center= -2.9D-01, 1.4D-04, 1.9D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.887902 1 Dy dxy 103 -14.662878 1 Dy gxxxy
108 -13.970497 1 Dy gxyyy 110 -13.969413 1 Dy gxyzz
45 -6.907026 1 Dy dxy 52 4.260986 1 Dy dxz
104 -2.615438 1 Dy gxxxz 109 -2.501329 1 Dy gxyyz
111 -2.488887 1 Dy gxzzz 57 -2.105200 1 Dy dxy
Vector 76 Occ=0.000000D+00 E= 1.165016D+00
MO Center= -2.9D-01, -3.1D-04, -2.8D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 23.890835 1 Dy dxz 104 -14.665225 1 Dy gxxxz
109 -13.972251 1 Dy gxyyz 111 -13.972845 1 Dy gxzzz
46 -6.907577 1 Dy dxz 51 -4.259169 1 Dy dxy
103 2.614504 1 Dy gxxxy 110 2.501408 1 Dy gxyzz
108 2.487438 1 Dy gxyyy 58 -2.104975 1 Dy dxz
Vector 77 Occ=0.000000D+00 E= 1.293651D+00
MO Center= -6.9D-02, 2.9D-05, 2.7D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.788117 1 Dy s 53 -14.126856 1 Dy dyy
55 -14.144817 1 Dy dzz 114 12.576600 1 Dy gyyzz
112 6.284279 1 Dy gyyyy 116 6.295103 1 Dy gzzzz
56 -6.244392 1 Dy dxx 59 -4.906645 1 Dy dyy
61 -4.905446 1 Dy dzz 122 -4.365305 2 Cl s
Vector 78 Occ=0.000000D+00 E= 1.478593D+00
MO Center= -4.0D-01, -1.1D-05, 5.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.643630 1 Dy gyyyz 115 -2.598982 1 Dy gyzzz
114 2.037955 1 Dy gyyzz 116 -0.355064 1 Dy gzzzz
112 -0.337253 1 Dy gyyyy 110 0.182023 1 Dy gxyzz
106 -0.153647 1 Dy gxxyz 25 -0.090333 1 Dy pz
107 0.064859 1 Dy gxxzz 9 0.056925 1 Dy s
Vector 79 Occ=0.000000D+00 E= 1.478600D+00
MO Center= -4.0D-01, -1.1D-05, 5.5D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.895132 1 Dy gyyzz 115 1.379230 1 Dy gyzzz
113 -1.351772 1 Dy gyyyz 112 -0.683263 1 Dy gyyyy
116 -0.665667 1 Dy gzzzz 9 -0.170388 1 Dy s
109 -0.161773 1 Dy gxyyz 50 0.099658 1 Dy dxx
24 0.092570 1 Dy py 107 -0.092105 1 Dy gxxzz
Vector 80 Occ=0.000000D+00 E= 1.491200D+00
MO Center= -3.9D-01, -7.5D-04, -3.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.897690 1 Dy gxyyz 111 -1.942063 1 Dy gxzzz
110 1.292345 1 Dy gxyzz 105 -0.863891 1 Dy gxxyy
107 0.804939 1 Dy gxxzz 106 -0.778557 1 Dy gxxyz
108 -0.405807 1 Dy gxyyy 115 0.211426 1 Dy gyzzz
116 -0.194405 1 Dy gzzzz 9 -0.161372 1 Dy s
Vector 81 Occ=0.000000D+00 E= 1.491383D+00
MO Center= -3.9D-01, 1.3D-03, -3.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.803973 1 Dy gxyzz 108 -1.962247 1 Dy gxyyy
106 -1.722820 1 Dy gxxyz 109 -1.576170 1 Dy gxyyz
111 0.524796 1 Dy gxzzz 9 -0.475673 1 Dy s
115 0.405080 1 Dy gyzzz 122 0.300578 2 Cl s
105 -0.282908 1 Dy gxxyy 113 0.245848 1 Dy gyyyz
Vector 82 Occ=0.000000D+00 E= 1.493008D+00
MO Center= -3.5D-01, -5.7D-04, 4.1D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.552357 1 Dy gxxyz 107 -2.110124 1 Dy gxxzz
105 1.998211 1 Dy gxxyy 110 1.865467 1 Dy gxyzz
109 1.183389 1 Dy gxyyz 115 -0.893513 1 Dy gyzzz
113 -0.807817 1 Dy gyyyz 108 -0.565274 1 Dy gxyyy
111 -0.455710 1 Dy gxzzz 112 -0.426647 1 Dy gyyyy
Vector 83 Occ=0.000000D+00 E= 1.494812D+00
MO Center= -3.5D-01, -1.7D-04, 1.3D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.316145 1 Dy gxxyz 105 -2.419560 1 Dy gxxyy
107 2.391450 1 Dy gxxzz 109 -0.851390 1 Dy gxyyz
113 -0.818849 1 Dy gyyyz 115 -0.776202 1 Dy gyzzz
110 0.654758 1 Dy gxyzz 116 -0.459576 1 Dy gzzzz
112 0.428526 1 Dy gyyyy 111 0.310773 1 Dy gxzzz
Vector 84 Occ=0.000000D+00 E= 1.499137D+00
MO Center= 1.0D+00, 1.5D-04, -1.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.443633 1 Dy s 122 -10.038237 2 Cl s
50 -6.753449 1 Dy dxx 53 -4.170859 1 Dy dyy
55 -4.171520 1 Dy dzz 23 3.641179 1 Dy px
59 -3.629670 1 Dy dyy 61 -3.629689 1 Dy dzz
151 3.375188 2 Cl dyy 153 3.375437 2 Cl dzz
Vector 85 Occ=0.000000D+00 E= 1.541846D+00
MO Center= -1.3D-01, -7.0D-06, 7.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.729042 1 Dy py 110 -2.970348 1 Dy gxyzz
108 -2.950801 1 Dy gxyyy 103 2.002966 1 Dy gxxxy
88 -1.650003 1 Dy fyyy 90 -1.649569 1 Dy fyzz
98 -1.635815 1 Dy fyyy 100 -1.636188 1 Dy fyzz
51 1.546414 1 Dy dxy 93 -1.396962 1 Dy fxxy
Vector 86 Occ=0.000000D+00 E= 1.541947D+00
MO Center= -1.2D-01, -2.0D-04, 1.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.679261 1 Dy pz 109 -2.965951 1 Dy gxyyz
111 -2.956586 1 Dy gxzzz 104 2.005472 1 Dy gxxxz
89 -1.629313 1 Dy fyyz 91 -1.629436 1 Dy fzzz
99 -1.614908 1 Dy fyyz 101 -1.614789 1 Dy fzzz
52 1.548096 1 Dy dxz 94 -1.375062 1 Dy fxxz
Vector 87 Occ=0.000000D+00 E= 1.573504D+00
MO Center= -5.9D-01, -3.0D-03, 2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 26.969174 1 Dy s 50 -12.984838 1 Dy dxx
23 -11.634319 1 Dy px 53 -10.911104 1 Dy dyy
55 -10.902228 1 Dy dzz 105 8.636753 1 Dy gxxyy
107 8.629838 1 Dy gxxzz 56 -7.632567 1 Dy dxx
59 -7.410550 1 Dy dyy 61 -7.411033 1 Dy dzz
Vector 88 Occ=0.000000D+00 E= 1.594608D+00
MO Center= -3.6D-01, -7.9D-03, -3.7D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.373279 1 Dy py 25 6.478926 1 Dy pz
93 -4.852692 1 Dy fxxy 83 -4.801375 1 Dy fxxy
98 -4.773231 1 Dy fyyy 100 -4.774227 1 Dy fyzz
88 -4.699149 1 Dy fyyy 90 -4.697524 1 Dy fyzz
94 -2.764630 1 Dy fxxz 84 -2.735020 1 Dy fxxz
Vector 89 Occ=0.000000D+00 E= 1.595641D+00
MO Center= -3.7D-01, 1.1D-02, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.379961 1 Dy pz 24 -6.498553 1 Dy py
94 -4.852973 1 Dy fxxz 84 -4.804662 1 Dy fxxz
99 -4.776322 1 Dy fyyz 101 -4.775187 1 Dy fzzz
89 -4.701724 1 Dy fyyz 91 -4.703570 1 Dy fzzz
93 2.771058 1 Dy fxxy 83 2.743874 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.678554D+00
MO Center= 4.8D-01, -4.6D-04, 1.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 48.284682 1 Dy s 53 -19.221261 1 Dy dyy
55 -19.212077 1 Dy dzz 50 -19.100254 1 Dy dxx
114 13.395127 1 Dy gyyzz 59 -12.798193 1 Dy dyy
61 -12.798693 1 Dy dzz 56 -12.704938 1 Dy dxx
105 11.069838 1 Dy gxxyy 107 11.062442 1 Dy gxxzz
Vector 91 Occ=0.000000D+00 E= 1.920387D+00
MO Center= 3.8D-01, -7.7D-05, 2.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 33.189022 1 Dy s 50 -16.638994 1 Dy dxx
53 -12.813885 1 Dy dyy 55 -12.782014 1 Dy dzz
105 10.965474 1 Dy gxxyy 107 10.944529 1 Dy gxxzz
59 -8.759047 1 Dy dyy 61 -8.760624 1 Dy dzz
114 8.103303 1 Dy gyyzz 56 -8.008654 1 Dy dxx
Vector 92 Occ=0.000000D+00 E= 2.110682D+00
MO Center= 1.7D+00, -2.5D-04, -2.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.219234 1 Dy dxy 137 -1.972412 2 Cl py
108 -1.935228 1 Dy gxyyy 110 -1.934854 1 Dy gxyzz
134 1.801308 2 Cl py 140 1.255094 2 Cl py
83 1.000695 1 Dy fxxy 103 -0.747586 1 Dy gxxxy
124 -0.701139 2 Cl py 24 -0.677414 1 Dy py
Vector 93 Occ=0.000000D+00 E= 2.110732D+00
MO Center= 1.7D+00, 5.5D-04, -2.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.213291 1 Dy dxz 138 -1.972996 2 Cl pz
109 -1.930718 1 Dy gxyyz 111 -1.931650 1 Dy gxzzz
135 1.801796 2 Cl pz 141 1.255230 2 Cl pz
84 0.997290 1 Dy fxxz 104 -0.743279 1 Dy gxxxz
125 -0.701319 2 Cl pz 25 -0.677925 1 Dy pz
Vector 94 Occ=0.000000D+00 E= 2.134451D+00
MO Center= 8.3D-01, -8.4D-04, 5.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.543516 1 Dy fxyz 96 -1.190374 1 Dy fxyz
85 1.139074 1 Dy fxyy 87 -1.138327 1 Dy fxzz
146 1.029974 2 Cl dyz 54 0.936095 1 Dy dyz
66 -0.804926 1 Dy fxyz 113 -0.732248 1 Dy gyyyz
115 -0.732610 1 Dy gyzzz 152 -0.622017 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.140081D+00
MO Center= 9.5D-01, 7.5D-05, 4.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.133030 1 Dy fxyz 85 -1.190322 1 Dy fxyy
87 1.191038 1 Dy fxzz 96 -0.975481 1 Dy fxyz
146 0.969740 2 Cl dyz 54 0.842711 1 Dy dyz
66 -0.679656 1 Dy fxyz 113 -0.663873 1 Dy gyyyz
115 -0.663817 1 Dy gyzzz 152 -0.592060 2 Cl dyz
Vector 96 Occ=0.000000D+00 E= 2.176395D+00
MO Center= -4.0D-01, 2.5D-04, -4.3D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.117147 1 Dy fyyz 99 -1.654710 1 Dy fyyz
91 -1.035350 1 Dy fzzz 69 -0.964644 1 Dy fyyz
79 -0.555835 1 Dy fyyz 101 0.545493 1 Dy fzzz
71 0.319310 1 Dy fzzz 51 -0.228459 1 Dy dxy
81 0.183603 1 Dy fzzz 103 0.158303 1 Dy gxxxy
Vector 97 Occ=0.000000D+00 E= 2.178312D+00
MO Center= -4.0D-01, 1.1D-04, -1.9D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.110519 1 Dy fyzz 100 -1.648457 1 Dy fyzz
88 -1.044038 1 Dy fyyy 70 -0.962644 1 Dy fyzz
80 -0.555890 1 Dy fyzz 98 0.551552 1 Dy fyyy
68 0.322717 1 Dy fyyy 50 -0.293260 1 Dy dxx
114 -0.238898 1 Dy gyyzz 102 0.201919 1 Dy gxxxx
Vector 98 Occ=0.000000D+00 E= 2.203473D+00
MO Center= -3.9D-01, 3.1D-04, -6.0D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.961807 1 Dy dyz 106 -12.298338 1 Dy gxxyz
113 -12.261606 1 Dy gyyyz 115 -12.260747 1 Dy gyzzz
53 8.140009 1 Dy dyy 55 -8.154294 1 Dy dzz
107 5.705132 1 Dy gxxzz 112 -5.587059 1 Dy gyyyy
116 5.535750 1 Dy gzzzz 105 -5.451985 1 Dy gxxyy
Vector 99 Occ=0.000000D+00 E= 2.209353D+00
MO Center= -1.7D-01, -2.9D-03, 7.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 13.899784 1 Dy dyz 106 -9.515282 1 Dy gxxyz
113 -9.493576 1 Dy gyyyz 115 -9.492775 1 Dy gyzzz
55 7.638815 1 Dy dzz 53 -7.597714 1 Dy dyy
105 5.286223 1 Dy gxxyy 116 -5.229414 1 Dy gzzzz
112 5.175739 1 Dy gyyyy 107 -5.149349 1 Dy gxxzz
Vector 100 Occ=0.000000D+00 E= 2.209597D+00
MO Center= 2.0D-01, 4.1D-03, -8.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.253477 1 Dy dyz 51 -7.338497 1 Dy dxy
106 -5.670713 1 Dy gxxyz 113 -5.632544 1 Dy gyyyz
115 -5.633301 1 Dy gyzzz 108 4.899927 1 Dy gxyyy
110 4.899773 1 Dy gxyzz 103 4.819026 1 Dy gxxxy
53 -4.769892 1 Dy dyy 55 4.735879 1 Dy dzz
Vector 101 Occ=0.000000D+00 E= 2.210176D+00
MO Center= 4.1D-01, -1.4D-03, -7.6D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.501374 1 Dy dxz 109 -5.678769 1 Dy gxyyz
111 -5.678870 1 Dy gxzzz 104 -5.579644 1 Dy gxxxz
51 -3.441023 1 Dy dxy 108 2.298592 1 Dy gxyyy
110 2.298941 1 Dy gxyzz 103 2.258407 1 Dy gxxxy
84 2.140883 1 Dy fxxz 54 -2.112141 1 Dy dyz
Vector 102 Occ=0.000000D+00 E= 2.244329D+00
MO Center= 6.6D-01, -1.2D-04, -2.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.810058 1 Dy fxyz 96 -1.675953 1 Dy fxyz
50 -1.472204 1 Dy dxx 85 1.274388 1 Dy fxyy
87 -1.218011 1 Dy fxzz 107 1.033760 1 Dy gxxzz
95 -0.978517 1 Dy fxyy 146 -0.969894 2 Cl dyz
9 0.874897 1 Dy s 102 0.875173 1 Dy gxxxx
Vector 103 Occ=0.000000D+00 E= 2.246937D+00
MO Center= 1.8D-01, -3.0D-04, -1.6D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.947973 1 Dy dxx 9 -7.702385 1 Dy s
102 -7.685160 1 Dy gxxxx 105 -5.730664 1 Dy gxxyy
107 -5.564858 1 Dy gxxzz 114 5.149536 1 Dy gyyzz
122 3.775644 2 Cl s 55 -2.739316 1 Dy dzz
116 2.621246 1 Dy gzzzz 53 -2.586831 1 Dy dyy
Vector 104 Occ=0.000000D+00 E= 2.251358D+00
MO Center= 5.4D-01, 1.3D-05, -2.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.646451 1 Dy fxyz 96 -1.556482 1 Dy fxyz
85 -1.487029 1 Dy fxyy 87 1.475599 1 Dy fxzz
95 0.927690 1 Dy fxyy 97 -0.814754 1 Dy fxzz
146 -0.815450 2 Cl dyz 66 -0.804973 1 Dy fxyz
106 -0.688302 1 Dy gxxyz 52 0.664072 1 Dy dxz
Vector 105 Occ=0.000000D+00 E= 2.270298D+00
MO Center= -1.8D-01, -9.3D-05, 1.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.117860 1 Dy dxy 108 -17.032501 1 Dy gxyyy
110 -17.032197 1 Dy gxyzz 103 -16.910660 1 Dy gxxxy
45 -4.279287 1 Dy dxy 57 -1.364859 1 Dy dxy
39 0.983481 1 Dy dxy 33 -0.713263 1 Dy dxy
52 0.709992 1 Dy dxz 143 0.560155 2 Cl dxy
Vector 106 Occ=0.000000D+00 E= 2.270546D+00
MO Center= -1.7D-01, -5.3D-06, 1.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 25.090730 1 Dy dxz 109 -17.014657 1 Dy gxyyz
111 -17.014006 1 Dy gxzzz 104 -16.893815 1 Dy gxxxz
46 -4.273195 1 Dy dxz 58 -1.363511 1 Dy dxz
40 0.981762 1 Dy dxz 34 -0.712723 1 Dy dxz
51 -0.689944 1 Dy dxy 144 0.561215 2 Cl dxz
Vector 107 Occ=0.000000D+00 E= 2.329649D+00
MO Center= 7.9D-01, -3.1D-05, 9.5D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 16.063239 1 Dy dxx 9 -10.492897 1 Dy s
102 -9.133852 1 Dy gxxxx 105 -5.869560 1 Dy gxxyy
114 5.892136 1 Dy gyyzz 107 -5.847698 1 Dy gxxzz
122 -4.383218 2 Cl s 8 -3.227083 1 Dy s
59 3.096138 1 Dy dyy 61 3.097470 1 Dy dzz
Vector 108 Occ=0.000000D+00 E= 2.449072D+00
MO Center= 9.7D-01, -2.1D-04, 3.6D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.006762 1 Dy dxy 108 -5.153032 1 Dy gxyyy
110 -5.153345 1 Dy gxyzz 103 -3.427768 1 Dy gxxxy
52 2.428367 1 Dy dxz 93 2.042418 1 Dy fxxy
83 -1.873865 1 Dy fxxy 109 -1.784648 1 Dy gxyyz
111 -1.786296 1 Dy gxzzz 45 -1.559017 1 Dy dxy
Vector 109 Occ=0.000000D+00 E= 2.449434D+00
MO Center= 9.6D-01, 3.4D-04, -4.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.004353 1 Dy dxz 109 -5.151700 1 Dy gxyyz
111 -5.151367 1 Dy gxzzz 104 -3.427095 1 Dy gxxxz
51 -2.425148 1 Dy dxy 94 2.045381 1 Dy fxxz
84 -1.878973 1 Dy fxxz 108 1.783940 1 Dy gxyyy
110 1.782833 1 Dy gxyzz 46 -1.558221 1 Dy dxz
Vector 110 Occ=0.000000D+00 E= 2.587329D+00
MO Center= 7.5D-01, -8.1D-05, 5.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -9.490041 1 Dy dxx 9 8.808169 1 Dy s
102 5.112828 1 Dy gxxxx 105 4.947101 1 Dy gxxyy
107 4.945201 1 Dy gxxzz 23 3.034215 1 Dy px
85 -2.871976 1 Dy fxyy 87 -2.874722 1 Dy fxzz
59 -2.417229 1 Dy dyy 61 -2.417326 1 Dy dzz
Vector 111 Occ=0.000000D+00 E= 3.233350D+00
MO Center= 6.5D-01, 2.9D-05, -1.5D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 15.664389 1 Dy dxx 114 13.998340 1 Dy gyyzz
53 -10.635598 1 Dy dyy 55 -10.633083 1 Dy dzz
9 9.252777 1 Dy s 8 -8.187707 1 Dy s
102 -7.780716 1 Dy gxxxx 112 6.999863 1 Dy gyyyy
116 6.998039 1 Dy gzzzz 92 4.142867 1 Dy fxxx
Vector 112 Occ=0.000000D+00 E= 3.626795D+00
MO Center= -7.4D-01, -1.1D-04, 1.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 32.143635 1 Dy s 50 -27.863575 1 Dy dxx
105 23.451134 1 Dy gxxyy 107 23.448499 1 Dy gxxzz
53 -15.709747 1 Dy dyy 55 -15.706169 1 Dy dzz
114 15.460793 1 Dy gyyzz 102 14.785991 1 Dy gxxxx
59 -8.382076 1 Dy dyy 61 -8.382193 1 Dy dzz
Vector 113 Occ=0.000000D+00 E= 3.920345D+00
MO Center= -4.0D-01, -2.4D-03, -1.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.596852 1 Dy py 21 13.426345 1 Dy py
83 -11.632890 1 Dy fxxy 88 -11.648002 1 Dy fyyy
90 -11.645276 1 Dy fyzz 25 9.016167 1 Dy pz
22 8.293158 1 Dy pz 84 -7.185197 1 Dy fxxz
89 -7.200715 1 Dy fyyz 91 -7.192222 1 Dy fzzz
Vector 114 Occ=0.000000D+00 E= 3.922119D+00
MO Center= -4.0D-01, 3.4D-03, -5.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.586885 1 Dy pz 22 13.427850 1 Dy pz
84 -11.631191 1 Dy fxxz 89 -11.641043 1 Dy fyyz
91 -11.644289 1 Dy fzzz 24 -9.017208 1 Dy py
21 -8.300740 1 Dy py 83 7.190263 1 Dy fxxy
88 7.196727 1 Dy fyyy 90 7.200373 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.981688D+00
MO Center= 9.9D-02, -9.8D-04, 5.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.670355 1 Dy px 20 14.587958 1 Dy px
85 -13.425735 1 Dy fxyy 87 -13.424822 1 Dy fxzz
82 -13.166688 1 Dy fxxx 9 12.874639 1 Dy s
50 -11.323560 1 Dy dxx 105 8.019734 1 Dy gxxyy
107 8.019150 1 Dy gxxzz 92 -6.440193 1 Dy fxxx
Vector 116 Occ=0.000000D+00 E= 4.345365D+00
MO Center= 1.8D+00, -1.5D-05, 1.0D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.021771 2 Cl s 121 6.834729 2 Cl s
23 -5.587179 1 Dy px 20 -4.450050 1 Dy px
82 4.175104 1 Dy fxxx 148 -4.135162 2 Cl dxx
85 4.024972 1 Dy fxyy 87 4.024666 1 Dy fxzz
151 -4.026970 2 Cl dyy 153 -4.026969 2 Cl dzz
Vector 117 Occ=0.000000D+00 E= 6.996767D+00
MO Center= -4.0D-01, -1.5D-05, -7.8D-05, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.734382 1 Dy fyyz 89 -2.590486 1 Dy fyyz
69 -1.979997 1 Dy fyyz 81 -1.219592 1 Dy fzzz
91 0.872901 1 Dy fzzz 99 0.838934 1 Dy fyyz
71 0.649859 1 Dy fzzz 77 0.319226 1 Dy fxzz
75 -0.314323 1 Dy fxyy 101 -0.268696 1 Dy fzzz
Vector 118 Occ=0.000000D+00 E= 7.000550D+00
MO Center= -4.0D-01, 1.4D-04, -2.3D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.647391 1 Dy fyzz 90 -2.544242 1 Dy fyzz
70 -1.936535 1 Dy fyzz 78 -1.237660 1 Dy fyyy
76 -0.978302 1 Dy fxyz 88 0.870073 1 Dy fyyy
100 0.815150 1 Dy fyzz 86 0.686685 1 Dy fxyz
68 0.657558 1 Dy fyyy 66 0.518406 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.010144D+00
MO Center= -4.0D-01, -1.1D-04, 1.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.453483 1 Dy fxyz 86 -3.124226 1 Dy fxyz
66 -2.361772 1 Dy fxyz 75 2.032106 1 Dy fxyy
77 -1.938662 1 Dy fxzz 85 -1.418473 1 Dy fxyy
87 1.367115 1 Dy fxzz 65 -1.075646 1 Dy fxyy
67 1.030141 1 Dy fxzz 96 1.013186 1 Dy fxyz
Vector 120 Occ=0.000000D+00 E= 7.034752D+00
MO Center= -4.0D-01, -4.5D-05, 4.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.046730 1 Dy fxyz 86 -2.834117 1 Dy fxyz
77 2.265806 1 Dy fxzz 75 -2.253270 1 Dy fxyy
66 -2.150250 1 Dy fxyz 85 1.580856 1 Dy fxyy
87 -1.584062 1 Dy fxzz 65 1.197749 1 Dy fxyy
67 -1.203491 1 Dy fxzz 96 0.918518 1 Dy fxyz
Vector 121 Occ=0.000000D+00 E= 7.068584D+00
MO Center= -4.2D-01, 7.9D-04, -9.8D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.553620 1 Dy fxxy 83 -2.657925 1 Dy fxxy
63 -1.874273 1 Dy fxxy 74 1.502504 1 Dy fxxz
84 -1.132653 1 Dy fxxz 93 0.987995 1 Dy fxxy
80 -0.923361 1 Dy fyzz 78 -0.905155 1 Dy fyyy
51 0.836295 1 Dy dxy 64 -0.793398 1 Dy fxxz
Vector 122 Occ=0.000000D+00 E= 7.071361D+00
MO Center= -4.3D-01, -1.3D-03, 2.5D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.552492 1 Dy fxxz 84 -2.642892 1 Dy fxxz
64 -1.872764 1 Dy fxxz 73 -1.518092 1 Dy fxxy
83 1.120144 1 Dy fxxy 94 0.989328 1 Dy fxxz
79 -0.941301 1 Dy fyyz 81 -0.894701 1 Dy fzzz
52 0.850448 1 Dy dxz 63 0.799309 1 Dy fxxy
Vector 123 Occ=0.000000D+00 E= 7.111737D+00
MO Center= -4.0D-01, 4.4D-04, 6.4D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.627669 1 Dy dyz 42 -3.106717 1 Dy dyz
106 -2.874881 1 Dy gxxyz 113 -2.875835 1 Dy gyyyz
115 -2.875835 1 Dy gyzzz 53 1.646026 1 Dy dyy
55 -1.621886 1 Dy dzz 48 1.591413 1 Dy dyz
36 1.531471 1 Dy dyz 41 -1.468465 1 Dy dyy
Vector 124 Occ=0.000000D+00 E= 7.132584D+00
MO Center= -4.0D-01, -3.6D-03, -4.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.185694 1 Dy dyz 42 -2.738951 1 Dy dyz
106 -2.525464 1 Dy gxxyz 113 -2.526353 1 Dy gyyyz
115 -2.526331 1 Dy gyzzz 55 1.942673 1 Dy dzz
53 -1.685310 1 Dy dyy 43 -1.633104 1 Dy dzz
116 -1.542496 1 Dy gzzzz 41 1.486113 1 Dy dyy
Vector 125 Occ=0.000000D+00 E= 7.138115D+00
MO Center= -4.9D-01, -4.3D-02, -7.6D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.217169 1 Dy dxz 40 -2.009027 1 Dy dxz
104 -1.790753 1 Dy gxxxz 109 -1.768674 1 Dy gxyyz
111 -1.768627 1 Dy gxzzz 77 1.618083 1 Dy fxzz
75 1.608924 1 Dy fxyy 114 -1.478275 1 Dy gyyzz
51 1.417744 1 Dy dxy 87 -1.364532 1 Dy fxzz
Vector 126 Occ=0.000000D+00 E= 7.139773D+00
MO Center= -4.1D-01, 7.1D-02, 7.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.247233 1 Dy dxy 39 -3.809846 1 Dy dxy
103 -3.415682 1 Dy gxxxy 108 -3.386632 1 Dy gxyyy
110 -3.386946 1 Dy gxyzz 45 1.989401 1 Dy dxy
33 1.876150 1 Dy dxy 55 -0.960488 1 Dy dzz
75 -0.854555 1 Dy fxyy 77 -0.857787 1 Dy fxzz
Vector 127 Occ=0.000000D+00 E= 7.142786D+00
MO Center= -4.2D-01, -2.5D-02, 7.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.068022 1 Dy dxz 40 -3.638530 1 Dy dxz
104 -3.266915 1 Dy gxxxz 109 -3.243553 1 Dy gxyyz
111 -3.243592 1 Dy gxzzz 46 1.897111 1 Dy dxz
34 1.792274 1 Dy dxz 51 -1.377736 1 Dy dxy
39 1.233934 1 Dy dxy 103 1.107010 1 Dy gxxxy
Vector 128 Occ=0.000000D+00 E= 7.281914D+00
MO Center= -3.9D-01, -7.6D-05, 3.4D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.957731 1 Dy s 9 -11.837851 1 Dy s
105 -9.718301 1 Dy gxxyy 107 -9.696815 1 Dy gxxzz
114 -9.293585 1 Dy gyyzz 50 7.291422 1 Dy dxx
53 6.888191 1 Dy dyy 55 6.861200 1 Dy dzz
6 -5.847463 1 Dy s 102 -5.352694 1 Dy gxxxx
Vector 129 Occ=0.000000D+00 E= 7.380113D+00
MO Center= -2.5D-01, -1.7D-04, -8.4D-04, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 7.321247 1 Dy dxx 105 -6.543948 1 Dy gxxyy
107 -6.552805 1 Dy gxxzz 9 -6.145139 1 Dy s
114 -4.457125 1 Dy gyyzz 8 4.153218 1 Dy s
44 -3.710886 1 Dy dxx 102 -3.574591 1 Dy gxxxx
53 3.556449 1 Dy dyy 55 3.567532 1 Dy dzz
Vector 130 Occ=0.000000D+00 E= 8.288200D+00
MO Center= -6.2D-01, -1.7D-04, 2.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.163927 1 Dy s 9 -16.631109 1 Dy s
105 -15.254826 1 Dy gxxyy 107 -15.252621 1 Dy gxxzz
6 -14.377656 1 Dy s 114 -13.917756 1 Dy gyyzz
50 12.167058 1 Dy dxx 53 9.989655 1 Dy dyy
55 9.986924 1 Dy dzz 20 8.944145 1 Dy px
Vector 131 Occ=0.000000D+00 E= 8.463183D+00
MO Center= -4.0D-01, -3.2D-03, -2.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.757505 1 Dy py 22 19.815943 1 Dy pz
83 -17.270591 1 Dy fxxy 88 -17.289718 1 Dy fyyy
90 -17.285292 1 Dy fyzz 18 -11.962256 1 Dy py
24 11.875082 1 Dy py 84 -10.776140 1 Dy fxxz
89 -10.797680 1 Dy fyyz 91 -10.784466 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.466144D+00
MO Center= -4.0D-01, 4.6D-03, -7.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.738388 1 Dy pz 21 -19.822695 1 Dy py
84 -17.261261 1 Dy fxxz 89 -17.271771 1 Dy fyyz
91 -17.276950 1 Dy fzzz 19 -11.951269 1 Dy pz
25 11.864397 1 Dy pz 83 10.781056 1 Dy fxxy
88 10.788184 1 Dy fyyy 90 10.794266 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.556463D+00
MO Center= -1.8D-01, -1.2D-03, 7.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.830471 1 Dy px 82 -20.457698 1 Dy fxxx
85 -20.528378 1 Dy fxyy 87 -20.526985 1 Dy fxzz
23 14.934232 1 Dy px 17 -14.056681 1 Dy px
9 7.312504 1 Dy s 50 -5.888699 1 Dy dxx
105 5.753874 1 Dy gxxyy 107 5.753422 1 Dy gxxzz
Vector 134 Occ=0.000000D+00 E= 1.412984D+01
MO Center= 1.9D+00, -1.2D-07, 4.2D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.970976 2 Cl s 122 4.531557 2 Cl s
119 -3.141534 2 Cl s 142 -2.592481 2 Cl dxx
145 -2.588882 2 Cl dyy 147 -2.588882 2 Cl dzz
151 -1.905899 2 Cl dyy 153 -1.905899 2 Cl dzz
148 -1.890196 2 Cl dxx 120 1.368152 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.739523D+01
MO Center= -4.0D-01, 1.1D-03, 7.2D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.942424 1 Dy py 22 20.563021 1 Dy pz
83 -15.150573 1 Dy fxxy 88 -15.153368 1 Dy fyyy
90 -15.153556 1 Dy fyzz 73 -11.769730 1 Dy fxxy
78 -11.768730 1 Dy fyyy 80 -11.768503 1 Dy fyzz
84 -9.753222 1 Dy fxxz 89 -9.754570 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.740057D+01
MO Center= -4.0D-01, -1.8D-03, 2.8D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.800886 1 Dy pz 21 -20.584428 1 Dy py
84 -15.083056 1 Dy fxxz 89 -15.086291 1 Dy fyyz
91 -15.086051 1 Dy fzzz 74 -11.719400 1 Dy fxxz
79 -11.717845 1 Dy fyyz 81 -11.718138 1 Dy fzzz
83 9.763130 1 Dy fxxy 88 9.765151 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.746141D+01
MO Center= -4.4D-01, 7.3D-04, -3.7D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.429479 1 Dy px 82 -18.446871 1 Dy fxxx
85 -18.445011 1 Dy fxyy 87 -18.445116 1 Dy fxzz
72 -14.025748 1 Dy fxxx 75 -14.026996 1 Dy fxyy
77 -14.026861 1 Dy fxzz 23 10.023309 1 Dy px
14 4.497596 1 Dy px 17 3.838739 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.849658D+01
MO Center= -3.8D-01, -5.3D-05, 2.5D-04, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.231723 1 Dy s 8 -22.487195 1 Dy s
5 -21.328872 1 Dy s 9 15.272404 1 Dy s
105 13.681561 1 Dy gxxyy 107 13.681639 1 Dy gxxzz
114 12.599914 1 Dy gyyzz 50 -10.455581 1 Dy dxx
38 -10.378762 1 Dy dxx 41 -10.268486 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.568733D+01
MO Center= 1.9D+00, -2.2D-06, 2.4D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -2.471869 2 Cl pz 125 -2.449058 2 Cl pz
127 2.401400 2 Cl py 124 2.379240 2 Cl py
135 1.745271 2 Cl pz 134 -1.695518 2 Cl py
138 -0.918519 2 Cl pz 137 0.892335 2 Cl py
141 0.445205 2 Cl pz 140 -0.432514 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.568737D+01
MO Center= 1.9D+00, 1.1D-06, 1.2D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.471869 2 Cl py 124 2.449059 2 Cl py
128 2.401400 2 Cl pz 125 2.379241 2 Cl pz
134 -1.745274 2 Cl py 135 -1.695519 2 Cl pz
137 0.918523 2 Cl py 138 0.892336 2 Cl pz
140 -0.445207 2 Cl py 141 -0.432514 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.697404D+01
MO Center= 1.9D+00, 5.7D-07, -1.4D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.609407 1 Dy s 123 3.569920 2 Cl px
126 3.560833 2 Cl px 50 3.161954 1 Dy dxx
133 -2.786683 2 Cl px 53 -2.163279 1 Dy dyy
55 -2.163282 1 Dy dzz 114 2.087966 1 Dy gyyzz
136 2.032619 2 Cl px 20 -1.883764 1 Dy px
Vector 142 Occ=0.000000D+00 E= 4.821205D+01
MO Center= -4.0D-01, 7.1D-05, 4.6D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 20.912243 1 Dy py 18 15.960986 1 Dy py
73 -13.984567 1 Dy fxxy 78 -13.983837 1 Dy fyyy
80 -13.983761 1 Dy fyzz 22 13.180329 1 Dy pz
19 10.059705 1 Dy pz 83 -9.726012 1 Dy fxxy
88 -9.727911 1 Dy fyyy 90 -9.727956 1 Dy fyzz
Vector 143 Occ=0.000000D+00 E= 4.821799D+01
MO Center= -4.0D-01, -1.2D-04, 1.9D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.859841 1 Dy pz 19 15.922237 1 Dy pz
74 -13.950147 1 Dy fxxz 79 -13.949286 1 Dy fyyz
81 -13.949374 1 Dy fzzz 21 -13.188494 1 Dy py
18 -10.066730 1 Dy py 84 -9.701588 1 Dy fxxz
89 -9.703562 1 Dy fyyz 91 -9.703510 1 Dy fzzz
Vector 144 Occ=0.000000D+00 E= 4.830106D+01
MO Center= -4.0D-01, 4.5D-05, -2.3D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.197685 1 Dy px 17 18.713025 1 Dy px
72 -16.631218 1 Dy fxxx 75 -16.629677 1 Dy fxyy
77 -16.629658 1 Dy fxzz 82 -11.868155 1 Dy fxxx
85 -11.874499 1 Dy fxyy 87 -11.874512 1 Dy fxzz
62 -9.621485 1 Dy fxxx 65 -9.621804 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.190982D+01
MO Center= -4.2D-01, 5.4D-07, -9.6D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.409745 1 Dy s 32 -33.365072 1 Dy dxx
35 -33.382245 1 Dy dyy 37 -33.382235 1 Dy dzz
4 -22.355776 1 Dy s 8 -20.545957 1 Dy s
38 -15.943364 1 Dy dxx 41 -15.850133 1 Dy dyy
43 -15.850148 1 Dy dzz 9 14.870045 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.223647D+02
MO Center= -4.0D-01, -4.7D-05, -2.2D-04, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.305190 1 Dy px 62 14.334419 1 Dy fxxx
65 14.334409 1 Dy fxyy 67 14.334402 1 Dy fxzz
16 -11.879001 1 Dy pz 64 -9.841472 1 Dy fxxz
69 -9.841458 1 Dy fyyz 71 -9.841467 1 Dy fzzz
17 -8.432007 1 Dy px 19 5.785145 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.223682D+02
MO Center= -4.0D-01, 1.3D-04, 3.1D-05, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.646418 1 Dy py 63 16.276565 1 Dy fxxy
68 16.276503 1 Dy fyyy 70 16.276506 1 Dy fyzz
18 -9.567649 1 Dy py 14 6.197088 1 Dy px
73 5.716762 1 Dy fxxy 78 5.716887 1 Dy fyyy
80 5.716884 1 Dy fyzz 62 5.133216 1 Dy fxxx
Vector 148 Occ=0.000000D+00 E= 1.223743D+02
MO Center= -4.0D-01, -8.3D-05, 1.9D-04, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.830960 1 Dy pz 64 13.943938 1 Dy fxxz
69 13.943881 1 Dy fyyz 71 13.943874 1 Dy fzzz
14 10.452444 1 Dy px 62 8.657987 1 Dy fxxx
65 8.657974 1 Dy fxyy 67 8.657999 1 Dy fxzz
19 -8.196129 1 Dy pz 15 -7.394784 1 Dy py
Vector 149 Occ=0.000000D+00 E= 1.237838D+02
MO Center= -4.1D-01, 1.4D-06, -3.5D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.468832 1 Dy s 4 -48.841736 1 Dy s
32 -48.119436 1 Dy dxx 35 -48.132891 1 Dy dyy
37 -48.132896 1 Dy dzz 3 35.014901 1 Dy s
5 20.034419 1 Dy s 8 -17.983355 1 Dy s
2 -17.503421 1 Dy s 38 -16.503972 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209091D+02
MO Center= 1.9D+00, 3.9D-09, -1.3D-08, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978760 2 Cl s 119 -1.764869 2 Cl s
117 -1.555224 2 Cl s 121 1.114554 2 Cl s
122 1.018956 2 Cl s 120 0.786526 2 Cl s
142 -0.614265 2 Cl dxx 145 -0.613706 2 Cl dyy
147 -0.613706 2 Cl dzz 148 -0.423727 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.767085D+02
MO Center= -4.0D-01, 7.3D-08, -3.1D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.286124 1 Dy s 4 -27.562474 1 Dy s
3 27.420917 1 Dy s 32 -20.938753 1 Dy dxx
35 -20.942727 1 Dy dyy 37 -20.942726 1 Dy dzz
2 -14.209083 1 Dy s 5 13.869987 1 Dy s
38 -5.934754 1 Dy dxx 41 -5.912661 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.091444D+02
MO Center= -4.0D-01, 3.1D-09, -2.1D-08, r^2= 9.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.358172 1 Dy s 3 20.165335 1 Dy s
4 -15.599163 1 Dy s 2 -13.077425 1 Dy s
32 -9.765858 1 Dy dxx 35 -9.766884 1 Dy dyy
37 -9.766884 1 Dy dzz 5 8.519438 1 Dy s
7 -2.481688 1 Dy s 38 -2.232595 1 Dy dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017332D+02
MO Center= 1.9D+00, -2.1D-09, 4.8D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653934 2 Cl s 117 0.411634 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.503316D+01
MO Center= -4.0D-01, -3.6D-06, 4.7D-06, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.066318 1 Dy s 5 -0.975701 1 Dy s
3 -0.568661 1 Dy s 6 -0.406748 1 Dy s
2 0.116175 1 Dy s 1 -0.040604 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.076691D+01
MO Center= -4.0D-01, 1.6D-05, -1.8D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.566878 1 Dy py 16 0.420911 1 Dy pz
12 0.247832 1 Dy py 13 0.184026 1 Dy pz
14 -0.105888 1 Dy px 11 -0.046310 1 Dy px
21 -0.041044 1 Dy py 22 -0.030492 1 Dy pz
Vector 4 Occ=1.000000D+00 E=-1.076367D+01
MO Center= -4.0D-01, -2.5D-05, 5.5D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.513575 1 Dy pz 15 -0.428166 1 Dy py
14 -0.250578 1 Dy px 13 0.224459 1 Dy pz
12 -0.187127 1 Dy py 11 -0.109576 1 Dy px
22 -0.037088 1 Dy pz 21 0.030911 1 Dy py
Vector 5 Occ=1.000000D+00 E=-1.075336D+01
MO Center= -4.0D-01, 8.3D-06, -4.1D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.660451 1 Dy px 11 0.288511 1 Dy px
16 0.262619 1 Dy pz 13 0.114665 1 Dy pz
15 -0.071637 1 Dy py 20 -0.048477 1 Dy px
12 -0.031268 1 Dy py
Vector 6 Occ=1.000000D+00 E=-9.647946D+00
MO Center= 1.9D+00, -9.6D-07, 1.9D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612455 2 Cl s 119 0.500745 2 Cl s
118 -0.327282 2 Cl s 117 -0.121773 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.406731D+00
MO Center= 1.9D+00, 1.3D-06, 2.3D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.233702 2 Cl px 126 0.333569 2 Cl px
133 0.052450 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.405308D+00
MO Center= 1.9D+00, 1.8D-06, -1.6D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.916856 2 Cl py 125 -0.825633 2 Cl pz
127 0.247862 2 Cl py 128 -0.223201 2 Cl pz
134 0.038976 2 Cl py 135 -0.035098 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.405297D+00
MO Center= 1.9D+00, -2.2D-06, -2.4D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.916838 2 Cl pz 124 0.825627 2 Cl py
128 0.247857 2 Cl pz 127 0.223199 2 Cl py
135 0.038974 2 Cl pz 134 0.035097 2 Cl py
Vector 10 Occ=1.000000D+00 E=-5.666970D+00
MO Center= -4.0D-01, -1.7D-06, 7.1D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.725335 1 Dy dyz 33 -0.585360 1 Dy dxy
34 -0.457493 1 Dy dxz 37 0.401175 1 Dy dzz
35 -0.388270 1 Dy dyy 42 0.271393 1 Dy dyz
39 -0.218871 1 Dy dxy 40 -0.171038 1 Dy dxz
43 0.150044 1 Dy dzz 41 -0.145306 1 Dy dyy
Vector 11 Occ=1.000000D+00 E=-5.649735D+00
MO Center= -4.0D-01, -5.2D-05, 7.4D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.046741 1 Dy dxz 33 -0.715180 1 Dy dxy
40 0.392552 1 Dy dxz 39 -0.268251 1 Dy dxy
36 -0.158981 1 Dy dyz 35 -0.149940 1 Dy dyy
46 0.088398 1 Dy dxz 37 0.075948 1 Dy dzz
32 0.073638 1 Dy dxx 45 -0.060369 1 Dy dxy
Vector 12 Occ=1.000000D+00 E=-5.648375D+00
MO Center= -4.0D-01, 4.2D-05, -1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.908560 1 Dy dxy 34 0.561179 1 Dy dxz
36 0.488942 1 Dy dyz 39 0.341036 1 Dy dxy
35 -0.310953 1 Dy dyy 37 0.241455 1 Dy dzz
40 0.210602 1 Dy dxz 42 0.183657 1 Dy dyz
41 -0.116721 1 Dy dyy 43 0.090764 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.630942D+00
MO Center= -4.0D-01, 8.2D-06, -6.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.922453 1 Dy dyz 37 -0.503800 1 Dy dzz
42 0.348702 1 Dy dyz 35 0.332803 1 Dy dyy
43 -0.190242 1 Dy dzz 34 0.187274 1 Dy dxz
32 0.171462 1 Dy dxx 33 -0.142698 1 Dy dxy
41 0.125961 1 Dy dyy 48 0.077520 1 Dy dyz
Vector 14 Occ=1.000000D+00 E=-5.625024D+00
MO Center= -4.0D-01, 7.9D-06, -8.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.725620 1 Dy dxx 35 -0.429797 1 Dy dyy
37 -0.294302 1 Dy dzz 38 0.274809 1 Dy dxx
36 -0.235515 1 Dy dyz 34 -0.211667 1 Dy dxz
41 -0.162363 1 Dy dyy 43 -0.110872 1 Dy dzz
42 -0.089417 1 Dy dyz 40 -0.080321 1 Dy dxz
Vector 15 Occ=1.000000D+00 E=-2.224376D+00
MO Center= -4.0D-01, 2.1D-05, -3.3D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731575 1 Dy s 4 -0.437924 1 Dy s
8 -0.410113 1 Dy s 9 -0.335120 1 Dy s
44 -0.191813 1 Dy dxx 47 -0.191706 1 Dy dyy
49 -0.191513 1 Dy dzz 1 0.176546 1 Dy s
50 0.160856 1 Dy dxx 7 -0.145982 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318972D+00
MO Center= -3.4D-01, -2.2D-04, 3.0D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.637540 1 Dy px 23 0.434348 1 Dy px
14 0.428154 1 Dy px 22 -0.268226 1 Dy pz
17 0.207268 1 Dy px 16 -0.183405 1 Dy pz
25 -0.171318 1 Dy pz 11 0.147645 1 Dy px
19 -0.091704 1 Dy pz 121 0.091850 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315504D+00
MO Center= -4.0D-01, 1.3D-03, -8.0D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.671623 1 Dy py 15 0.459391 1 Dy py
24 0.429535 1 Dy py 18 0.229232 1 Dy py
22 0.188208 1 Dy pz 12 0.158295 1 Dy py
16 0.128554 1 Dy pz 25 0.119994 1 Dy pz
19 0.064172 1 Dy pz 83 -0.050835 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.314313D+00
MO Center= -3.9D-01, -1.1D-03, 6.7D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.616579 1 Dy pz 16 0.422262 1 Dy pz
25 0.395629 1 Dy pz 20 0.260537 1 Dy px
19 0.210454 1 Dy pz 21 -0.191943 1 Dy py
23 0.178369 1 Dy px 14 0.175219 1 Dy px
13 0.145450 1 Dy pz 15 -0.131610 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.826931D-01
MO Center= 1.8D+00, 6.9D-05, -3.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717660 2 Cl s 120 -0.401433 2 Cl s
122 0.302178 2 Cl s 119 -0.222478 2 Cl s
20 -0.157279 1 Dy px 50 0.142518 1 Dy dxx
118 0.108743 2 Cl s 14 -0.105245 1 Dy px
23 -0.097395 1 Dy px 148 0.069711 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.253126D-01
MO Center= -2.8D-01, 6.0D-04, -2.8D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318235 1 Dy s 70 0.682140 1 Dy fyzz
1 -0.565393 1 Dy s 50 -0.520944 1 Dy dxx
3 0.474251 1 Dy s 53 -0.450908 1 Dy dyy
55 -0.452744 1 Dy dzz 105 0.437118 1 Dy gxxyy
107 0.437687 1 Dy gxxzz 65 -0.423350 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.956413D-01
MO Center= -4.0D-01, 2.7D-04, 3.9D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752751 1 Dy fxyz 65 -0.985133 1 Dy fxyy
67 0.984391 1 Dy fxzz 76 0.816515 1 Dy fxyz
86 0.562793 1 Dy fxyz 75 -0.458628 1 Dy fxyy
77 0.458780 1 Dy fxzz 85 -0.316184 1 Dy fxyy
87 0.316189 1 Dy fxzz 96 0.230411 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.477535D-01
MO Center= 1.4D+00, -2.0D-03, 7.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484770 2 Cl px 9 -0.339785 1 Dy s
50 -0.340701 1 Dy dxx 65 0.315138 1 Dy fxyy
70 -0.316065 1 Dy fyzz 123 -0.311005 2 Cl px
67 0.294905 1 Dy fxzz 139 0.249539 2 Cl px
133 0.234132 2 Cl px 53 0.218300 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.250114D-01
MO Center= 1.7D+00, -2.9D-03, 6.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.496741 2 Cl py 51 0.432180 1 Dy dxy
124 -0.303879 2 Cl py 140 0.301789 2 Cl py
134 0.225972 2 Cl py 138 -0.224711 2 Cl pz
52 -0.196231 1 Dy dxz 110 -0.164968 1 Dy gxyzz
108 -0.163772 1 Dy gxyyy 125 0.137464 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.248910D-01
MO Center= 1.7D+00, 1.5D-03, 1.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.496505 2 Cl pz 52 0.431997 1 Dy dxz
125 -0.303723 2 Cl pz 141 0.301641 2 Cl pz
135 0.225865 2 Cl pz 137 0.225232 2 Cl py
51 0.195227 1 Dy dxy 109 -0.165163 1 Dy gxyyz
111 -0.163543 1 Dy gxzzz 124 -0.137782 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.644501D-01
MO Center= -3.9D-01, 5.5D-03, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.980748 1 Dy fyzz 6 -0.734811 1 Dy s
80 0.477846 1 Dy fyzz 64 0.442827 1 Dy fxxz
55 0.427487 1 Dy dzz 53 0.422634 1 Dy dyy
114 -0.350061 1 Dy gyyzz 90 0.346002 1 Dy fyzz
9 0.343993 1 Dy s 1 0.320751 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.478447D-01
MO Center= -4.1D-01, -1.6D-04, 8.5D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.905306 1 Dy fxyy 70 0.718007 1 Dy fyzz
67 0.694368 1 Dy fxzz 62 -0.532327 1 Dy fxxx
75 0.439665 1 Dy fxyy 64 0.356531 1 Dy fxxz
80 0.348422 1 Dy fyzz 77 0.336655 1 Dy fxzz
85 0.314895 1 Dy fxyy 72 -0.256269 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.462181D-01
MO Center= -4.0D-01, -6.2D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.288230 1 Dy fyyz 63 -0.913112 1 Dy fxxy
79 0.627080 1 Dy fyyz 89 0.457279 1 Dy fyyz
73 -0.444179 1 Dy fxxy 71 -0.395516 1 Dy fzzz
83 -0.325989 1 Dy fxxy 68 0.256019 1 Dy fyyy
66 0.250668 1 Dy fxyz 99 0.250745 1 Dy fyyz
Vector 28 Occ=0.000000D+00 E=-3.275610D-01
MO Center= -4.1D-01, -4.5D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.329224 1 Dy fxyz 64 0.826773 1 Dy fxxz
67 -0.741033 1 Dy fxzz 76 0.651482 1 Dy fxyz
65 0.572058 1 Dy fxyy 69 -0.553570 1 Dy fyyz
86 0.476848 1 Dy fxyz 74 0.403239 1 Dy fxxz
63 -0.362257 1 Dy fxxy 77 -0.362312 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.130632D-01
MO Center= -4.3D-01, 1.0D-02, -3.8D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005489 1 Dy fxxz 63 0.826186 1 Dy fxxy
70 -0.603531 1 Dy fyzz 66 -0.576355 1 Dy fxyz
74 0.492954 1 Dy fxxz 71 -0.475546 1 Dy fzzz
69 0.420176 1 Dy fyyz 73 0.405087 1 Dy fxxy
84 0.365915 1 Dy fxxz 83 0.300256 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.060148D-01
MO Center= -4.3D-01, -4.3D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.164816 1 Dy fxyz 63 0.921153 1 Dy fxxy
69 0.645665 1 Dy fyyz 64 -0.603121 1 Dy fxxz
67 -0.574739 1 Dy fxzz 76 0.574226 1 Dy fxyz
73 0.452575 1 Dy fxxy 86 0.423354 1 Dy fxyz
65 0.405113 1 Dy fxyy 83 0.336827 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.648470D-01
MO Center= -4.0D-01, -2.7D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.168604 1 Dy dyz 53 -0.646794 1 Dy dyy
55 0.647859 1 Dy dzz 60 0.467196 1 Dy dyz
113 -0.317656 1 Dy gyyyz 115 -0.316856 1 Dy gyzzz
106 -0.301447 1 Dy gxxyz 59 -0.258205 1 Dy dyy
61 0.259299 1 Dy dzz 36 -0.244676 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.624994D-01
MO Center= -3.9D-01, -1.8D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.285792 1 Dy dyz 53 0.584895 1 Dy dyy
55 -0.578105 1 Dy dzz 60 0.524632 1 Dy dyz
113 -0.347814 1 Dy gyyyz 115 -0.343617 1 Dy gyzzz
106 -0.341735 1 Dy gxxyz 36 -0.268717 1 Dy dyz
59 0.239590 1 Dy dyy 61 -0.234879 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.542539D-01
MO Center= -5.1D-01, 2.0D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.527875 1 Dy dxz 51 -0.781273 1 Dy dxy
58 0.635642 1 Dy dxz 104 -0.433506 1 Dy gxxxz
111 -0.431362 1 Dy gxzzz 109 -0.427043 1 Dy gxyyz
57 -0.325031 1 Dy dxy 34 -0.305592 1 Dy dxz
110 0.227902 1 Dy gxyzz 103 0.221987 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.538870D-01
MO Center= -5.1D-01, 4.2D-03, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.524250 1 Dy dxy 52 0.778094 1 Dy dxz
57 0.633419 1 Dy dxy 103 -0.431807 1 Dy gxxxy
108 -0.429607 1 Dy gxyyy 110 -0.425745 1 Dy gxyzz
58 0.323334 1 Dy dxz 33 -0.305688 1 Dy dxy
109 -0.228225 1 Dy gxyyz 104 -0.220094 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.388067D-01
MO Center= -3.7D-01, -1.0D-03, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.979224 1 Dy dxx 56 0.506446 1 Dy dxx
6 -0.458640 1 Dy s 9 -0.389855 1 Dy s
122 -0.343409 2 Cl s 107 -0.287246 1 Dy gxxzz
102 -0.284439 1 Dy gxxxx 105 -0.283506 1 Dy gxxyy
139 0.243651 2 Cl px 20 0.213474 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.320497D-01
MO Center= -1.4D+00, -7.1D-03, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.043723 1 Dy s 6 0.951685 1 Dy s
8 -0.565898 1 Dy s 1 -0.383876 1 Dy s
3 0.385366 1 Dy s 4 -0.381422 1 Dy s
55 -0.377878 1 Dy dzz 53 -0.366191 1 Dy dyy
114 0.305256 1 Dy gyyzz 2 -0.289998 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.773368D-01
MO Center= -2.6D-01, 9.1D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.554895 1 Dy pz 28 0.511522 1 Dy pz
52 0.469265 1 Dy dxz 30 -0.344405 1 Dy py
27 -0.317475 1 Dy py 51 -0.291397 1 Dy dxy
22 -0.163541 1 Dy pz 58 0.156263 1 Dy dxz
141 -0.145289 2 Cl pz 138 -0.139987 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.766388D-01
MO Center= -2.6D-01, -6.3D-03, 3.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.557718 1 Dy py 27 0.508458 1 Dy py
51 0.466547 1 Dy dxy 31 0.346166 1 Dy pz
28 0.315600 1 Dy pz 52 0.289447 1 Dy dxz
21 -0.163666 1 Dy py 57 0.153871 1 Dy dxy
140 -0.144138 2 Cl py 137 -0.139604 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.097937D-01
MO Center= 1.4D+00, 3.5D-05, 2.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.164450 1 Dy px 10 1.113293 1 Dy s
122 -0.722348 2 Cl s 9 -0.623464 1 Dy s
129 -0.616314 2 Cl s 50 0.587691 1 Dy dxx
56 0.536448 1 Dy dxx 130 0.363023 2 Cl px
26 0.230506 1 Dy px 139 0.154943 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.966757D-02
MO Center= -1.9D+00, -5.5D-04, 9.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.369521 1 Dy s 10 -2.095405 1 Dy s
122 -0.676501 2 Cl s 53 -0.661614 1 Dy dyy
55 -0.659820 1 Dy dzz 29 0.645604 1 Dy px
114 0.504494 1 Dy gyyzz 6 0.476344 1 Dy s
50 -0.445128 1 Dy dxx 105 0.436680 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.172547D-02
MO Center= 2.1D+00, -7.8D-05, -3.4D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.364001 2 Cl pz 131 -0.817266 2 Cl py
52 -0.636548 1 Dy dxz 28 -0.503369 1 Dy pz
141 -0.465543 2 Cl pz 51 0.381308 1 Dy dxy
27 0.301710 1 Dy py 140 0.278920 2 Cl py
109 0.276699 1 Dy gxyyz 111 0.277540 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.153804D-02
MO Center= 2.1D+00, 1.1D-04, -9.7D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.366001 2 Cl py 132 0.818491 2 Cl pz
51 -0.633652 1 Dy dxy 27 -0.500222 1 Dy py
140 -0.466229 2 Cl py 52 -0.379772 1 Dy dxz
28 -0.299592 1 Dy pz 141 -0.279379 2 Cl pz
108 0.276165 1 Dy gxyyy 110 0.275338 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038102D-02
MO Center= 1.1D+00, 7.0D-04, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.015974 2 Cl s 29 -2.059267 1 Dy px
10 -1.815973 1 Dy s 122 -1.337543 2 Cl s
9 -0.837730 1 Dy s 139 -0.678858 2 Cl px
50 -0.411900 1 Dy dxx 55 0.342547 1 Dy dzz
53 0.338858 1 Dy dyy 114 -0.249672 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.413340D-02
MO Center= -8.8D-01, 8.8D-03, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.716373 1 Dy pz 31 -1.498442 1 Dy pz
27 -1.080714 1 Dy py 30 0.943514 1 Dy py
132 0.654429 2 Cl pz 99 -0.451094 1 Dy fyyz
101 -0.451045 1 Dy fzzz 25 0.441103 1 Dy pz
52 -0.434465 1 Dy dxz 94 -0.433076 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.366535D-02
MO Center= -8.8D-01, -7.4D-03, -4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.719939 1 Dy py 30 -1.497593 1 Dy py
28 1.082568 1 Dy pz 31 -0.942610 1 Dy pz
131 0.651633 2 Cl py 98 -0.453232 1 Dy fyyy
100 -0.453627 1 Dy fyzz 24 0.444228 1 Dy py
93 -0.434245 1 Dy fxxy 51 -0.431409 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-9.985257D-03
MO Center= 2.1D+00, -1.3D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.532130 2 Cl s 130 -2.721626 2 Cl px
122 -2.419246 2 Cl s 29 -1.527271 1 Dy px
10 -1.479635 1 Dy s 9 -1.457260 1 Dy s
59 -0.479283 1 Dy dyy 61 -0.479091 1 Dy dzz
121 0.456867 2 Cl s 151 0.426904 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.801163D-02
MO Center= 4.3D-01, -5.9D-04, 2.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.002766 1 Dy s 26 2.807504 1 Dy px
50 1.178623 1 Dy dxx 55 -1.148240 1 Dy dzz
53 -1.115119 1 Dy dyy 29 -1.063593 1 Dy px
139 1.016694 2 Cl px 122 -0.998603 2 Cl s
114 0.891959 1 Dy gyyzz 10 -0.692683 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.950278D-02
MO Center= -3.3D-01, 4.2D-05, -2.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.610072 1 Dy dyz 55 2.083204 1 Dy dzz
53 -1.993917 1 Dy dyy 106 -1.737225 1 Dy gxxyz
113 -1.728839 1 Dy gyyyz 115 -1.727937 1 Dy gyzzz
60 -1.380698 1 Dy dyz 116 -0.993589 1 Dy gzzzz
105 0.985359 1 Dy gxxyy 107 -0.976543 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.081868D-02
MO Center= -3.3D-01, -2.3D-04, -1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.086951 1 Dy dyz 106 -1.975639 1 Dy gxxyz
113 -1.956071 1 Dy gyyyz 115 -1.953790 1 Dy gyzzz
53 1.874962 1 Dy dyy 55 -1.760199 1 Dy dzz
60 -1.553979 1 Dy dyz 112 -0.891392 1 Dy gyyyy
107 0.885381 1 Dy gxxzz 105 -0.871744 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.067138D-01
MO Center= -1.1D-01, 5.8D-04, -7.8D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.787886 1 Dy dxz 51 -2.488781 1 Dy dxy
58 -2.397162 1 Dy dxz 104 -2.289352 1 Dy gxxxz
109 -2.266123 1 Dy gxyyz 111 -2.269474 1 Dy gxzzz
57 1.245763 1 Dy dxy 103 1.190037 1 Dy gxxxy
110 1.186001 1 Dy gxyzz 108 1.176851 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.068730D-01
MO Center= -1.1D-01, 1.5D-04, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.784885 1 Dy dxy 52 2.485948 1 Dy dxz
57 -2.397027 1 Dy dxy 103 -2.288672 1 Dy gxxxy
108 -2.268262 1 Dy gxyyy 110 -2.265025 1 Dy gxyzz
58 -1.245656 1 Dy dxz 104 -1.189043 1 Dy gxxxz
109 -1.184695 1 Dy gxyyz 111 -1.175976 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579397D-01
MO Center= -1.8D-01, 1.2D-04, -2.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.046069 2 Cl s 26 -4.430036 1 Dy px
56 -3.566460 1 Dy dxx 9 -3.201438 1 Dy s
122 3.214871 2 Cl s 29 -2.210029 1 Dy px
10 -2.117077 1 Dy s 130 -1.924024 2 Cl px
139 -1.878808 2 Cl px 53 -1.789255 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.436576D-01
MO Center= 1.8D+00, 2.7D-04, -1.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.761083 1 Dy s 59 -4.219787 1 Dy dyy
61 -4.218399 1 Dy dzz 56 -3.897708 1 Dy dxx
129 2.510130 2 Cl s 122 -2.325851 2 Cl s
130 -2.304946 2 Cl px 50 -2.031940 1 Dy dxx
53 -1.887141 1 Dy dyy 55 -1.891687 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.633145D-01
MO Center= 1.6D+00, -1.4D-03, -2.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.941082 2 Cl dyz 96 0.764309 1 Dy fxyz
54 0.567731 1 Dy dyz 153 0.531638 2 Cl dzz
151 -0.523630 2 Cl dyy 95 -0.427681 1 Dy fxyy
97 0.429536 1 Dy fxzz 53 -0.318925 1 Dy dyy
55 0.317992 1 Dy dzz 113 -0.308615 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.651824D-01
MO Center= 1.6D+00, -9.9D-04, 9.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.050661 2 Cl dyz 96 0.783057 1 Dy fxyz
54 0.638657 1 Dy dyz 151 0.481655 2 Cl dyy
153 -0.462133 2 Cl dzz 95 0.354526 1 Dy fxyy
97 -0.348860 1 Dy fxzz 113 -0.347383 1 Dy gyyyz
115 -0.347302 1 Dy gyzzz 60 -0.336230 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.671142D-01
MO Center= 1.2D+00, 6.7D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.729473 1 Dy s 122 1.661286 2 Cl s
56 -1.541009 1 Dy dxx 94 -1.171724 1 Dy fxxz
139 -1.051219 2 Cl px 150 0.960091 2 Cl dxz
59 -0.881144 1 Dy dyy 61 -0.854269 1 Dy dzz
52 -0.841942 1 Dy dxz 132 -0.794709 2 Cl pz
Vector 57 Occ=0.000000D+00 E= 2.678542D-01
MO Center= 1.6D+00, -1.9D-02, -5.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.304356 1 Dy fxxy 149 -1.074036 2 Cl dxy
51 0.953824 1 Dy dxy 131 0.899736 2 Cl py
140 -0.849215 2 Cl py 27 -0.646250 1 Dy py
108 -0.637829 1 Dy gxyyy 110 -0.638437 1 Dy gxyzz
24 -0.605807 1 Dy py 103 -0.512139 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.692057D-01
MO Center= 7.1D-02, -4.6D-02, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.119611 1 Dy s 122 3.401477 2 Cl s
56 -3.354427 1 Dy dxx 139 -2.143768 2 Cl px
59 -1.983035 1 Dy dyy 61 -1.991618 1 Dy dzz
8 -1.508778 1 Dy s 129 1.454208 2 Cl s
121 -1.092563 2 Cl s 26 -1.002336 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.259158D-01
MO Center= 1.7D+00, -1.2D-03, 1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.013429 2 Cl pz 132 -1.283861 2 Cl pz
140 -1.069546 2 Cl py 138 -0.893513 2 Cl pz
131 0.681805 2 Cl py 28 -0.475758 1 Dy pz
94 0.475772 1 Dy fxxz 137 0.474635 2 Cl py
52 -0.448177 1 Dy dxz 31 0.436456 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.262697D-01
MO Center= 1.7D+00, 7.3D-04, -3.9D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.011839 2 Cl py 131 -1.281141 2 Cl py
141 1.069248 2 Cl pz 137 -0.892453 2 Cl py
132 -0.681084 2 Cl pz 27 -0.481006 1 Dy py
93 0.479745 1 Dy fxxy 138 -0.474325 2 Cl pz
51 -0.441703 1 Dy dxy 30 0.436888 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.625275D-01
MO Center= 2.1D+00, -4.9D-04, 1.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.335435 2 Cl s 129 -4.651118 2 Cl s
121 -3.186897 2 Cl s 9 2.426841 1 Dy s
148 -2.296498 2 Cl dxx 151 -1.701572 2 Cl dyy
153 -1.701413 2 Cl dzz 10 1.322196 1 Dy s
26 1.278376 1 Dy px 139 1.113625 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.641362D-01
MO Center= -4.3D-01, 3.4D-03, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.809588 1 Dy pz 101 -2.979144 1 Dy fzzz
99 -2.963027 1 Dy fyyz 28 2.850566 1 Dy pz
94 -2.769913 1 Dy fxxz 24 -2.327382 1 Dy py
84 -2.007384 1 Dy fxxz 89 -1.988149 1 Dy fyyz
91 -1.987054 1 Dy fzzz 100 1.904044 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.648961D-01
MO Center= -4.3D-01, -2.3D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.812900 1 Dy py 98 -2.983710 1 Dy fyyy
100 -2.955342 1 Dy fyzz 27 2.851177 1 Dy py
93 -2.775428 1 Dy fxxy 25 2.327019 1 Dy pz
83 -2.009727 1 Dy fxxy 88 -1.989125 1 Dy fyyy
90 -1.991703 1 Dy fyzz 21 1.864786 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.812441D-01
MO Center= 4.4D-01, -7.6D-05, 1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.571650 2 Cl s 9 -8.231283 1 Dy s
26 -4.995442 1 Dy px 121 -3.561742 2 Cl s
23 -3.033705 1 Dy px 92 2.622782 1 Dy fxxx
139 -2.579271 2 Cl px 95 2.381926 1 Dy fxyy
97 2.389625 1 Dy fxzz 53 2.131108 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.899474D-01
MO Center= -4.1D-01, -9.0D-04, -3.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.402583 1 Dy fyzz 98 -0.849322 1 Dy fyyy
9 0.772968 1 Dy s 70 -0.583017 1 Dy fyzz
122 -0.454737 2 Cl s 90 -0.323732 1 Dy fyzz
26 0.313273 1 Dy px 99 0.214558 1 Dy fyyz
61 -0.209746 1 Dy dzz 59 -0.207865 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.939782D-01
MO Center= -4.1D-01, -7.7D-05, -5.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.463359 1 Dy fyyz 101 -0.800415 1 Dy fzzz
69 -0.601013 1 Dy fyyz 89 -0.304155 1 Dy fyyz
71 0.200826 1 Dy fzzz 79 -0.137187 1 Dy fyyz
91 0.115368 1 Dy fzzz 100 -0.099985 1 Dy fyzz
109 -0.061251 1 Dy gxyyz 81 0.048576 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.042903D-01
MO Center= -1.7D-01, 1.1D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.539105 1 Dy fxyz 95 -1.444265 1 Dy fxyy
97 1.435474 1 Dy fxzz 66 -0.549309 1 Dy fxyz
152 -0.371238 2 Cl dyz 65 0.311753 1 Dy fxyy
67 -0.311500 1 Dy fxzz 86 -0.250394 1 Dy fxyz
54 -0.220250 1 Dy dyz 153 -0.211889 2 Cl dzz
Vector 68 Occ=0.000000D+00 E= 5.199370D-01
MO Center= -2.0D-01, 1.4D-06, -8.1D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.900115 1 Dy fxyz 95 1.290186 1 Dy fxyy
97 -1.271488 1 Dy fxzz 66 -0.711146 1 Dy fxyz
152 -0.398466 2 Cl dyz 86 -0.360903 1 Dy fxyz
67 0.316175 1 Dy fxzz 65 -0.312119 1 Dy fxyy
54 -0.245470 1 Dy dyz 151 -0.184634 2 Cl dyy
Vector 69 Occ=0.000000D+00 E= 6.396188D-01
MO Center= 6.7D-01, -1.2D-03, 3.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.607465 1 Dy s 56 -6.049522 1 Dy dxx
59 -4.810859 1 Dy dyy 61 -4.811016 1 Dy dzz
53 -4.597979 1 Dy dyy 55 -4.596235 1 Dy dzz
95 3.812091 1 Dy fxyy 97 3.813263 1 Dy fxzz
26 -3.646044 1 Dy px 23 -3.584320 1 Dy px
Vector 70 Occ=0.000000D+00 E= 6.827110D-01
MO Center= 1.6D-02, 7.3D-04, -2.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.494423 1 Dy dxz 94 -2.332847 1 Dy fxxz
109 -1.713632 1 Dy gxyyz 111 -1.712176 1 Dy gxzzz
104 -1.276896 1 Dy gxxxz 51 -1.051651 1 Dy dxy
93 0.985273 1 Dy fxxy 150 -0.952920 2 Cl dxz
58 -0.943218 1 Dy dxz 46 -0.750136 1 Dy dxz
Vector 71 Occ=0.000000D+00 E= 6.837076D-01
MO Center= 1.2D-02, 1.4D-04, -5.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.504074 1 Dy dxy 93 -2.331981 1 Dy fxxy
108 -1.717642 1 Dy gxyyy 110 -1.718932 1 Dy gxyzz
103 -1.282269 1 Dy gxxxy 52 1.058097 1 Dy dxz
94 -0.983683 1 Dy fxxz 149 -0.951324 2 Cl dxy
57 -0.943886 1 Dy dxy 45 -0.752658 1 Dy dxy
Vector 72 Occ=0.000000D+00 E= 8.232216D-01
MO Center= -2.3D-01, -1.1D-04, 3.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.126765 1 Dy s 122 -6.993791 2 Cl s
50 -4.634710 1 Dy dxx 59 -3.442087 1 Dy dyy
61 -3.442394 1 Dy dzz 26 2.731048 1 Dy px
129 -2.441961 2 Cl s 139 2.328677 2 Cl px
121 2.309019 2 Cl s 102 2.235316 1 Dy gxxxx
Vector 73 Occ=0.000000D+00 E= 9.546091D-01
MO Center= -5.2D-01, 1.7D-04, -4.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 72.777363 1 Dy s 53 -22.196871 1 Dy dyy
55 -22.167290 1 Dy dzz 56 -20.711125 1 Dy dxx
59 -20.337638 1 Dy dyy 61 -20.339989 1 Dy dzz
50 -19.119261 1 Dy dxx 114 12.082919 1 Dy gyyzz
105 10.416355 1 Dy gxxyy 107 10.399160 1 Dy gxxzz
Vector 74 Occ=0.000000D+00 E= 1.091870D+00
MO Center= -4.0D-01, -3.1D-05, 2.0D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.014510 1 Dy dyz 106 -9.695461 1 Dy gxxyz
113 -9.708395 1 Dy gyyyz 115 -9.713725 1 Dy gyzzz
53 -8.979006 1 Dy dyy 55 8.933199 1 Dy dzz
105 5.432586 1 Dy gxxyy 112 5.439782 1 Dy gyyyy
107 -5.412252 1 Dy gxxzz 116 -5.421948 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.094064D+00
MO Center= -4.0D-01, -3.5D-06, -4.8D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.939374 1 Dy dyz 106 -10.839440 1 Dy gxxyz
113 -10.885833 1 Dy gyyyz 115 -10.886865 1 Dy gyzzz
55 -8.110154 1 Dy dzz 53 7.928926 1 Dy dyy
48 -5.161040 1 Dy dyz 107 4.886870 1 Dy gxxzz
116 4.896175 1 Dy gzzzz 112 -4.836929 1 Dy gyyyy
Vector 76 Occ=0.000000D+00 E= 1.202554D+00
MO Center= -3.0D-01, 2.3D-04, -6.8D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.409843 1 Dy dxy 52 16.684518 1 Dy dxz
103 -11.331550 1 Dy gxxxy 108 -10.830208 1 Dy gxyyy
110 -10.852713 1 Dy gxyzz 104 -10.271360 1 Dy gxxxz
109 -9.805806 1 Dy gxyyz 111 -9.824467 1 Dy gxzzz
45 -5.296695 1 Dy dxy 46 -4.799980 1 Dy dxz
Vector 77 Occ=0.000000D+00 E= 1.202706D+00
MO Center= -3.0D-01, -5.5D-04, 9.7D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 18.424572 1 Dy dxz 51 -16.691812 1 Dy dxy
104 -11.346413 1 Dy gxxxz 109 -10.856453 1 Dy gxyyz
111 -10.839340 1 Dy gxzzz 103 10.277569 1 Dy gxxxy
108 9.833834 1 Dy gxyyy 110 9.795830 1 Dy gxyzz
46 -5.299694 1 Dy dxz 45 4.801600 1 Dy dxy
Vector 78 Occ=0.000000D+00 E= 1.338228D+00
MO Center= -9.0D-02, 3.3D-04, -1.0D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.009865 1 Dy s 53 -12.766388 1 Dy dyy
55 -12.752775 1 Dy dzz 114 11.943951 1 Dy gyyzz
112 5.979483 1 Dy gyyyy 116 5.970651 1 Dy gzzzz
56 -4.958866 1 Dy dxx 102 -4.555103 1 Dy gxxxx
122 -4.515578 2 Cl s 50 4.411663 1 Dy dxx
Vector 79 Occ=0.000000D+00 E= 1.504116D+00
MO Center= -3.9D-01, -5.9D-04, -3.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.166410 1 Dy gxyzz 108 -2.030452 1 Dy gxyyy
106 -0.874737 1 Dy gxxyz 113 0.571467 1 Dy gyyyz
115 -0.300665 1 Dy gyzzz 105 0.128416 1 Dy gxxyy
52 0.127560 1 Dy dxz 104 -0.115889 1 Dy gxxxz
107 -0.091443 1 Dy gxxzz 111 -0.064375 1 Dy gxzzz
Vector 80 Occ=0.000000D+00 E= 1.504761D+00
MO Center= -3.9D-01, 1.1D-03, -4.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.949694 1 Dy gxyyz 111 -2.001002 1 Dy gxzzz
114 -0.922514 1 Dy gyyzz 107 0.709716 1 Dy gxxzz
106 0.686775 1 Dy gxxyz 105 -0.653684 1 Dy gxxyy
112 0.269331 1 Dy gyyyy 9 0.125594 1 Dy s
113 -0.113076 1 Dy gyyyz 115 -0.094526 1 Dy gyzzz
Vector 81 Occ=0.000000D+00 E= 1.506087D+00
MO Center= 2.5D-01, -3.5D-04, -8.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.172749 1 Dy s 122 -6.919959 2 Cl s
50 -4.220387 1 Dy dxx 53 -2.550717 1 Dy dyy
55 -2.547116 1 Dy dzz 151 2.321859 2 Cl dyy
153 2.320273 2 Cl dzz 115 -2.297003 1 Dy gyzzz
148 2.301388 2 Cl dxx 114 2.270313 1 Dy gyyzz
Vector 82 Occ=0.000000D+00 E= 1.506565D+00
MO Center= -3.2D-01, 8.7D-04, 2.4D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.780012 1 Dy gxxyz 105 -2.655872 1 Dy gxxyy
9 -2.059706 1 Dy s 107 1.873497 1 Dy gxxzz
122 1.747798 2 Cl s 114 1.242841 1 Dy gyyzz
113 -1.126940 1 Dy gyyyz 50 1.084139 1 Dy dxx
116 -0.831095 1 Dy gzzzz 110 0.798044 1 Dy gxyzz
Vector 83 Occ=0.000000D+00 E= 1.507347D+00
MO Center= -3.9D-01, -9.3D-04, 3.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.845788 1 Dy gyyzz 109 1.781178 1 Dy gxyyz
106 -1.191802 1 Dy gxxyz 107 -1.160194 1 Dy gxxzz
105 0.982927 1 Dy gxxyy 112 -0.842752 1 Dy gyyyy
111 -0.596153 1 Dy gxzzz 116 -0.547190 1 Dy gzzzz
115 0.395853 1 Dy gyzzz 9 -0.367187 1 Dy s
Vector 84 Occ=0.000000D+00 E= 1.508189D+00
MO Center= 4.4D-01, 4.1D-04, 1.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.951553 1 Dy s 122 -7.881536 2 Cl s
50 -4.759218 1 Dy dxx 53 -2.725811 1 Dy dyy
55 -2.733773 1 Dy dzz 151 2.646996 2 Cl dyy
148 2.629908 2 Cl dxx 153 2.642159 2 Cl dzz
59 -2.427182 1 Dy dyy 61 -2.425420 1 Dy dzz
Vector 85 Occ=0.000000D+00 E= 1.510127D+00
MO Center= -3.5D-01, -9.1D-04, 1.0D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.956304 1 Dy gxxyz 107 -2.159753 1 Dy gxxzz
105 2.126839 1 Dy gxxyy 113 -1.372496 1 Dy gyyyz
110 0.705434 1 Dy gxyzz 114 -0.483163 1 Dy gyyzz
116 0.372981 1 Dy gzzzz 112 -0.222883 1 Dy gyyyy
108 -0.198776 1 Dy gxyyy 54 -0.188594 1 Dy dyz
Vector 86 Occ=0.000000D+00 E= 1.557577D+00
MO Center= -9.5D-02, -6.7D-04, 1.1D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.657959 1 Dy gxzzz 109 2.606843 1 Dy gxyyz
25 -2.326050 1 Dy pz 104 -1.863045 1 Dy gxxxz
110 -1.555651 1 Dy gxyzz 108 -1.491473 1 Dy gxyyy
52 -1.338249 1 Dy dxz 24 1.327982 1 Dy py
103 1.062940 1 Dy gxxxy 89 1.054323 1 Dy fyyz
Vector 87 Occ=0.000000D+00 E= 1.558328D+00
MO Center= -9.5D-02, 7.1D-04, -1.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.625101 1 Dy gxyyy 110 2.590407 1 Dy gxyzz
24 -2.325232 1 Dy py 103 -1.891348 1 Dy gxxxy
109 1.596254 1 Dy gxyyz 111 1.458269 1 Dy gxzzz
25 -1.324541 1 Dy pz 51 -1.292578 1 Dy dxy
104 -1.077916 1 Dy gxxxz 88 1.055218 1 Dy fyyy
Vector 88 Occ=0.000000D+00 E= 1.602133D+00
MO Center= -5.1D-01, -9.4D-04, 8.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 20.905194 1 Dy s 23 -11.954297 1 Dy px
50 -10.688504 1 Dy dxx 53 -8.701783 1 Dy dyy
55 -8.698941 1 Dy dzz 105 7.486034 1 Dy gxxyy
107 7.482367 1 Dy gxxzz 56 -6.035435 1 Dy dxx
114 5.811356 1 Dy gyyzz 59 -5.779696 1 Dy dyy
Vector 89 Occ=0.000000D+00 E= 1.632757D+00
MO Center= -3.8D-01, 3.6D-03, -5.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.186535 1 Dy pz 24 -7.497085 1 Dy py
94 -4.742683 1 Dy fxxz 84 -4.708344 1 Dy fxxz
89 -4.661288 1 Dy fyyz 91 -4.658528 1 Dy fzzz
99 -4.665834 1 Dy fyyz 101 -4.667794 1 Dy fzzz
93 3.178756 1 Dy fxxy 83 3.155226 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.633366D+00
MO Center= -3.8D-01, -2.8D-03, -2.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.187016 1 Dy py 25 7.495306 1 Dy pz
93 -4.743569 1 Dy fxxy 83 -4.707758 1 Dy fxxy
88 -4.658202 1 Dy fyyy 90 -4.661390 1 Dy fyzz
98 -4.668530 1 Dy fyyy 100 -4.666306 1 Dy fyzz
94 -3.177956 1 Dy fxxz 84 -3.154418 1 Dy fxxz
Vector 91 Occ=0.000000D+00 E= 1.702187D+00
MO Center= 3.1D-01, 2.1D-04, -1.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 48.651393 1 Dy s 53 -19.767561 1 Dy dyy
55 -19.761531 1 Dy dzz 50 -19.427987 1 Dy dxx
114 14.026807 1 Dy gyyzz 56 -12.833082 1 Dy dxx
59 -12.890100 1 Dy dyy 61 -12.890506 1 Dy dzz
105 11.562072 1 Dy gxxyy 107 11.562531 1 Dy gxxzz
Vector 92 Occ=0.000000D+00 E= 1.958350D+00
MO Center= 4.1D-01, 1.3D-04, -9.6D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 35.310782 1 Dy s 50 -18.241825 1 Dy dxx
53 -13.461274 1 Dy dyy 55 -13.458842 1 Dy dzz
105 11.829232 1 Dy gxxyy 107 11.827673 1 Dy gxxzz
59 -9.329973 1 Dy dyy 61 -9.330155 1 Dy dzz
56 -8.534941 1 Dy dxx 114 8.471395 1 Dy gyyzz
Vector 93 Occ=0.000000D+00 E= 2.115287D+00
MO Center= 1.9D+00, 1.5D-03, -1.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.869184 2 Cl pz 135 1.702118 2 Cl pz
52 1.492520 1 Dy dxz 109 -1.441362 1 Dy gxyyz
111 -1.441935 1 Dy gxzzz 141 1.172048 2 Cl pz
137 0.948579 2 Cl py 134 -0.863781 2 Cl py
51 -0.756413 1 Dy dxy 108 0.730867 1 Dy gxyyy
Vector 94 Occ=0.000000D+00 E= 2.115471D+00
MO Center= 1.9D+00, -8.7D-04, 8.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.869571 2 Cl py 134 1.702362 2 Cl py
51 1.471559 1 Dy dxy 108 -1.428400 1 Dy gxyyy
110 -1.428030 1 Dy gxyzz 140 1.172136 2 Cl py
138 -0.948521 2 Cl pz 135 0.863703 2 Cl pz
52 0.747822 1 Dy dxz 109 -0.726871 1 Dy gxyyz
Vector 95 Occ=0.000000D+00 E= 2.153102D+00
MO Center= 1.3D+00, -8.5D-04, -1.7D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.683378 1 Dy fxyz 146 1.080386 2 Cl dyz
85 -0.951980 1 Dy fxyy 87 0.949110 1 Dy fxzz
96 -0.706563 1 Dy fxyz 152 -0.676338 2 Cl dyz
145 -0.610040 2 Cl dyy 147 0.610066 2 Cl dzz
66 -0.550564 1 Dy fxyz 54 0.489703 1 Dy dyz
Vector 96 Occ=0.000000D+00 E= 2.161682D+00
MO Center= 1.5D+00, -3.2D-04, 2.7D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.491185 1 Dy fxyz 146 1.298196 2 Cl dyz
152 -0.825612 2 Cl dyz 85 0.661239 1 Dy fxyy
87 -0.659478 1 Dy fxzz 145 0.574303 2 Cl dyy
147 -0.575471 2 Cl dzz 54 0.553323 1 Dy dyz
96 -0.555439 1 Dy fxyz 66 -0.510278 1 Dy fxyz
Vector 97 Occ=0.000000D+00 E= 2.254168D+00
MO Center= 3.0D-02, 2.1D-03, 2.6D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.263295 1 Dy dxz 109 -4.272395 1 Dy gxyyz
111 -4.272019 1 Dy gxzzz 104 -3.939252 1 Dy gxxxz
90 2.428872 1 Dy fyzz 51 -1.409406 1 Dy dxy
84 1.350108 1 Dy fxxz 100 -1.259739 1 Dy fyzz
46 -1.141452 1 Dy dxz 108 0.962034 1 Dy gxyyy
Vector 98 Occ=0.000000D+00 E= 2.257185D+00
MO Center= -3.9D-01, -2.5D-03, -1.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.839207 1 Dy dyz 106 -10.860319 1 Dy gxxyz
113 -10.839172 1 Dy gyyyz 115 -10.841380 1 Dy gyzzz
53 -8.802270 1 Dy dyy 55 8.758598 1 Dy dzz
107 -6.056007 1 Dy gxxzz 112 6.029855 1 Dy gyyyy
105 5.983834 1 Dy gxxyy 116 -5.988924 1 Dy gzzzz
Vector 99 Occ=0.000000D+00 E= 2.259802D+00
MO Center= 4.3D-01, -6.8D-03, -8.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.306740 1 Dy dxy 108 -6.360982 1 Dy gxyyy
110 -6.360749 1 Dy gxyzz 103 -5.843009 1 Dy gxxxy
55 2.534946 1 Dy dzz 53 -2.519739 1 Dy dyy
52 1.931913 1 Dy dxz 83 1.854781 1 Dy fxxy
105 1.758114 1 Dy gxxyy 107 -1.728588 1 Dy gxxzz
Vector 100 Occ=0.000000D+00 E= 2.260776D+00
MO Center= -3.6D-01, 5.8D-03, 8.9D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.663999 1 Dy dyz 106 -12.113612 1 Dy gxxyz
113 -12.092359 1 Dy gyyyz 115 -12.090660 1 Dy gyzzz
53 7.592705 1 Dy dyy 55 -7.590123 1 Dy dzz
105 -5.227875 1 Dy gxxyy 116 5.205838 1 Dy gzzzz
107 5.176180 1 Dy gxxzz 112 -5.188830 1 Dy gyyyy
Vector 101 Occ=0.000000D+00 E= 2.264914D+00
MO Center= 2.0D-01, -2.3D-03, -5.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.412488 1 Dy dxz 109 -5.758607 1 Dy gxyyz
111 -5.758197 1 Dy gxzzz 104 -5.282553 1 Dy gxxxz
90 -1.939969 1 Dy fyzz 51 -1.616786 1 Dy dxy
46 -1.530446 1 Dy dxz 84 1.523036 1 Dy fxxz
108 1.107259 1 Dy gxyyy 110 1.104681 1 Dy gxyzz
Vector 102 Occ=0.000000D+00 E= 2.271143D+00
MO Center= -2.6D-01, -7.7D-04, 3.0D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.671492 1 Dy dxy 108 -3.201717 1 Dy gxyyy
110 -3.201520 1 Dy gxyzz 103 -2.939810 1 Dy gxxxy
89 2.882312 1 Dy fyyz 99 -1.495635 1 Dy fyyz
91 -0.993092 1 Dy fzzz 69 -0.929015 1 Dy fyyz
45 -0.846814 1 Dy dxy 83 0.727674 1 Dy fxxy
Vector 103 Occ=0.000000D+00 E= 2.277957D+00
MO Center= 1.9D-01, 3.5D-03, 8.6D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.894022 1 Dy fxyz 52 -1.784719 1 Dy dxz
85 -1.667988 1 Dy fxyy 87 1.661624 1 Dy fxzz
96 -1.645110 1 Dy fxyz 109 1.221944 1 Dy gxyyz
111 1.223087 1 Dy gxzzz 104 1.137694 1 Dy gxxxz
95 0.983058 1 Dy fxyy 97 -0.909648 1 Dy fxzz
Vector 104 Occ=0.000000D+00 E= 2.290328D+00
MO Center= 5.8D-01, 2.7D-03, -2.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 10.987385 1 Dy dxx 102 -6.501725 1 Dy gxxxx
9 -6.462857 1 Dy s 107 -5.127500 1 Dy gxxzz
105 -5.087676 1 Dy gxxyy 122 4.406454 2 Cl s
114 4.300917 1 Dy gyyzz 23 -2.580795 1 Dy px
26 -2.342628 1 Dy px 53 -2.325625 1 Dy dyy
Vector 105 Occ=0.000000D+00 E= 2.305238D+00
MO Center= -1.1D-01, 6.0D-04, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.622639 1 Dy dxz 51 -15.527661 1 Dy dxy
104 -11.967324 1 Dy gxxxz 109 -11.958366 1 Dy gxyyz
111 -11.955781 1 Dy gxzzz 103 10.545524 1 Dy gxxxy
108 10.536781 1 Dy gxyyy 110 10.528768 1 Dy gxyzz
46 -2.898157 1 Dy dxz 45 2.553832 1 Dy dxy
Vector 106 Occ=0.000000D+00 E= 2.305321D+00
MO Center= -9.7D-02, 5.5D-04, -7.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.882173 1 Dy dxy 52 15.775499 1 Dy dxz
103 -12.154812 1 Dy gxxxy 108 -12.128513 1 Dy gxyyy
110 -12.132597 1 Dy gxyzz 104 -10.722196 1 Dy gxxxz
109 -10.699450 1 Dy gxyyz 111 -10.701228 1 Dy gxzzz
45 -2.939485 1 Dy dxy 46 -2.592935 1 Dy dxz
Vector 107 Occ=0.000000D+00 E= 2.308878D+00
MO Center= -1.1D-02, -1.7D-03, 9.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.461194 1 Dy fxyz 52 3.400622 1 Dy dxz
51 -2.960381 1 Dy dxy 104 -2.351632 1 Dy gxxxz
109 -2.297532 1 Dy gxyyz 111 -2.297664 1 Dy gxzzz
103 2.047994 1 Dy gxxxy 108 2.000207 1 Dy gxyyy
110 1.999610 1 Dy gxyzz 96 -1.911819 1 Dy fxyz
Vector 108 Occ=0.000000D+00 E= 2.359612D+00
MO Center= 4.7D-01, -1.7D-06, -3.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.425286 1 Dy dxx 9 -10.856294 1 Dy s
102 -10.060711 1 Dy gxxxx 105 -6.521994 1 Dy gxxyy
107 -6.548916 1 Dy gxxzz 114 6.513540 1 Dy gyyzz
122 -3.673890 2 Cl s 112 3.270587 1 Dy gyyyy
116 3.242908 1 Dy gzzzz 59 3.195052 1 Dy dyy
Vector 109 Occ=0.000000D+00 E= 2.488056D+00
MO Center= 5.7D-01, -1.9D-03, 2.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.078641 1 Dy dxz 109 -5.199834 1 Dy gxyyz
111 -5.199972 1 Dy gxzzz 104 -3.545429 1 Dy gxxxz
84 -2.374894 1 Dy fxxz 94 2.203841 1 Dy fxxz
51 -2.032104 1 Dy dxy 46 -1.540432 1 Dy dxz
108 1.492951 1 Dy gxyyy 110 1.493329 1 Dy gxyzz
Vector 110 Occ=0.000000D+00 E= 2.488975D+00
MO Center= 5.6D-01, 4.7D-04, -1.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.082019 1 Dy dxy 108 -5.202186 1 Dy gxyyy
110 -5.202021 1 Dy gxyzz 103 -3.549203 1 Dy gxxxy
83 -2.382975 1 Dy fxxy 93 2.206268 1 Dy fxxy
52 2.048882 1 Dy dxz 45 -1.540424 1 Dy dxy
109 -1.505840 1 Dy gxyyz 111 -1.504415 1 Dy gxzzz
Vector 111 Occ=0.000000D+00 E= 2.624504D+00
MO Center= 6.2D-01, 2.3D-04, -4.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.664848 1 Dy s 50 -8.650631 1 Dy dxx
102 4.692919 1 Dy gxxxx 105 4.603794 1 Dy gxxyy
107 4.606721 1 Dy gxxzz 85 -2.819544 1 Dy fxyy
87 -2.830097 1 Dy fxzz 23 2.669718 1 Dy px
59 -2.375096 1 Dy dyy 61 -2.374858 1 Dy dzz
Vector 112 Occ=0.000000D+00 E= 3.258987D+00
MO Center= 6.4D-01, 1.2D-04, -2.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.189739 1 Dy dxx 114 13.171777 1 Dy gyyzz
53 -9.720697 1 Dy dyy 55 -9.717033 1 Dy dzz
102 -8.541878 1 Dy gxxxx 8 -8.031079 1 Dy s
9 7.291215 1 Dy s 112 6.587182 1 Dy gyyyy
116 6.584641 1 Dy gzzzz 105 -5.152693 1 Dy gxxyy
Vector 113 Occ=0.000000D+00 E= 3.711659D+00
MO Center= -7.8D-01, -5.3D-05, 1.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 31.574169 1 Dy s 50 -26.397605 1 Dy dxx
105 22.939882 1 Dy gxxyy 107 22.936744 1 Dy gxxzz
114 16.070340 1 Dy gyyzz 53 -15.905055 1 Dy dyy
55 -15.900634 1 Dy dzz 102 14.125299 1 Dy gxxxx
59 -8.219603 1 Dy dyy 61 -8.219770 1 Dy dzz
Vector 114 Occ=0.000000D+00 E= 3.974179D+00
MO Center= -4.0D-01, 3.1D-03, -3.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.156084 1 Dy pz 22 12.330284 1 Dy pz
24 -10.966496 1 Dy py 84 -10.582635 1 Dy fxxz
89 -10.596276 1 Dy fyyz 91 -10.593046 1 Dy fzzz
21 -10.276236 1 Dy py 83 8.820548 1 Dy fxxy
88 8.831518 1 Dy fyyy 90 8.825130 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.974359D+00
MO Center= -4.0D-01, -2.4D-03, -2.3D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.159721 1 Dy py 21 12.325228 1 Dy py
25 10.964963 1 Dy pz 83 -10.582659 1 Dy fxxy
88 -10.592273 1 Dy fyyy 90 -10.595772 1 Dy fyzz
22 10.271540 1 Dy pz 84 -8.818499 1 Dy fxxz
89 -8.824170 1 Dy fyyz 91 -8.828234 1 Dy fzzz
Vector 116 Occ=0.000000D+00 E= 4.027160D+00
MO Center= 1.6D-01, -5.8D-04, 4.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.346223 1 Dy px 20 14.591139 1 Dy px
9 13.608329 1 Dy s 85 -13.310513 1 Dy fxyy
87 -13.309836 1 Dy fxzz 82 -13.024253 1 Dy fxxx
50 -11.778789 1 Dy dxx 105 8.551158 1 Dy gxxyy
107 8.550432 1 Dy gxxzz 92 -6.326596 1 Dy fxxx
Vector 117 Occ=0.000000D+00 E= 4.350213D+00
MO Center= 1.7D+00, -7.4D-06, 5.7D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.906797 2 Cl s 121 6.760135 2 Cl s
23 -6.234215 1 Dy px 20 -5.100084 1 Dy px
82 4.710086 1 Dy fxxx 85 4.561075 1 Dy fxyy
87 4.560627 1 Dy fxzz 148 -4.093818 2 Cl dxx
151 -3.980899 2 Cl dyy 153 -3.980903 2 Cl dzz
Vector 118 Occ=0.000000D+00 E= 7.117521D+00
MO Center= -4.0D-01, 2.9D-04, -2.5D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.044048 1 Dy fxyz 86 -2.814881 1 Dy fxyz
75 -2.276600 1 Dy fxyy 77 2.279094 1 Dy fxzz
66 -2.164626 1 Dy fxyz 85 1.592253 1 Dy fxyy
87 -1.578765 1 Dy fxzz 65 1.219496 1 Dy fxyy
67 -1.218985 1 Dy fxzz 96 0.911232 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.148706D+00
MO Center= -4.0D-01, -2.1D-04, 6.8D-04, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.680774 1 Dy fyzz 90 -2.565661 1 Dy fyzz
70 -1.990290 1 Dy fyzz 78 -1.189357 1 Dy fyyy
100 0.811740 1 Dy fyzz 88 0.805155 1 Dy fyyy
74 0.659555 1 Dy fxxz 68 0.640953 1 Dy fyyy
84 -0.401703 1 Dy fxxz 64 -0.339436 1 Dy fxxz
Vector 120 Occ=0.000000D+00 E= 7.170730D+00
MO Center= -4.0D-01, -1.0D-04, 1.1D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.688427 1 Dy fyyz 89 -2.556446 1 Dy fyyz
69 -2.000732 1 Dy fyyz 81 -1.194325 1 Dy fzzz
91 0.817989 1 Dy fzzz 99 0.813235 1 Dy fyyz
73 -0.664983 1 Dy fxxy 71 0.647096 1 Dy fzzz
83 0.423933 1 Dy fxxy 63 0.346320 1 Dy fxxy
Vector 121 Occ=0.000000D+00 E= 7.191788D+00
MO Center= -4.0D-01, -7.6D-04, 3.9D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.482891 1 Dy fxyz 86 -3.104249 1 Dy fxyz
66 -2.432418 1 Dy fxyz 75 2.048300 1 Dy fxyy
77 -1.944884 1 Dy fxzz 85 -1.401098 1 Dy fxyy
87 1.364035 1 Dy fxzz 65 -1.107726 1 Dy fxyy
67 1.059045 1 Dy fxzz 96 1.003386 1 Dy fxyz
Vector 122 Occ=0.000000D+00 E= 7.247771D+00
MO Center= -4.6D-01, -4.9D-04, -1.2D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.709797 1 Dy fxxz 84 -2.682222 1 Dy fxxz
64 -1.994688 1 Dy fxxz 52 1.347072 1 Dy dxz
109 -1.054272 1 Dy gxyyz 111 -1.054209 1 Dy gxzzz
94 1.019636 1 Dy fxxz 81 -0.969542 1 Dy fzzz
104 -0.876639 1 Dy gxxxz 79 -0.850536 1 Dy fyyz
Vector 123 Occ=0.000000D+00 E= 7.250062D+00
MO Center= -4.6D-01, 9.4D-03, -7.5D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.702893 1 Dy fxxy 83 -2.677048 1 Dy fxxy
63 -1.992144 1 Dy fxxy 51 1.468513 1 Dy dxy
108 -1.151364 1 Dy gxyyy 110 -1.151495 1 Dy gxyzz
93 1.016751 1 Dy fxxy 78 -0.985890 1 Dy fyyy
103 -0.974682 1 Dy gxxxy 80 -0.794777 1 Dy fyzz
Vector 124 Occ=0.000000D+00 E= 7.261910D+00
MO Center= -3.8D-01, -4.2D-03, 1.7D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.944112 1 Dy dyz 42 -2.595434 1 Dy dyz
106 -2.338579 1 Dy gxxyz 113 -2.340627 1 Dy gyyyz
115 -2.340615 1 Dy gyzzz 53 -1.632814 1 Dy dyy
55 1.613229 1 Dy dzz 51 -1.500035 1 Dy dxy
39 1.449051 1 Dy dxy 43 -1.436235 1 Dy dzz
Vector 125 Occ=0.000000D+00 E= 7.274394D+00
MO Center= -3.6D-01, 9.9D-03, -3.1D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.753618 1 Dy dxy 39 3.519404 1 Dy dxy
103 3.045076 1 Dy gxxxy 108 3.005654 1 Dy gxyyy
110 3.005577 1 Dy gxyzz 45 -1.851164 1 Dy dxy
33 -1.744259 1 Dy dxy 52 -1.682198 1 Dy dxz
40 1.577533 1 Dy dxz 104 1.364820 1 Dy gxxxz
Vector 126 Occ=0.000000D+00 E= 7.275101D+00
MO Center= -3.5D-01, -9.3D-04, -3.7D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -3.896532 1 Dy dxz 40 3.656819 1 Dy dxz
104 3.162023 1 Dy gxxxz 109 3.120207 1 Dy gxyyz
111 3.120225 1 Dy gxzzz 51 2.000251 1 Dy dxy
46 -1.924039 1 Dy dxz 39 -1.884087 1 Dy dxy
34 -1.812299 1 Dy dxz 103 -1.625678 1 Dy gxxxy
Vector 127 Occ=0.000000D+00 E= 7.279052D+00
MO Center= -4.0D-01, -2.2D-03, 3.0D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.624884 1 Dy dyz 42 -3.208484 1 Dy dyz
106 -2.880423 1 Dy gxxyz 113 -2.883131 1 Dy gyyyz
115 -2.883068 1 Dy gyzzz 48 1.645654 1 Dy dyz
36 1.595195 1 Dy dyz 55 -1.542263 1 Dy dzz
53 1.454261 1 Dy dyy 43 1.350838 1 Dy dzz
Vector 128 Occ=0.000000D+00 E= 7.287915D+00
MO Center= -5.5D-01, -1.2D-02, 4.7D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.163741 1 Dy fxzz 75 2.005520 1 Dy fxyy
50 -1.848810 1 Dy dxx 87 -1.644173 1 Dy fxzz
85 -1.535359 1 Dy fxyy 72 -1.417096 1 Dy fxxx
102 1.325737 1 Dy gxxxx 114 -1.302525 1 Dy gyyzz
38 1.176195 1 Dy dxx 67 -1.153197 1 Dy fxzz
Vector 129 Occ=0.000000D+00 E= 7.516560D+00
MO Center= -2.1D-01, 1.1D-03, -8.9D-04, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.421277 1 Dy s 47 -2.250166 1 Dy dyy
49 -2.251281 1 Dy dzz 6 -2.237268 1 Dy s
38 -1.976347 1 Dy dxx 50 -1.983927 1 Dy dxx
41 1.709976 1 Dy dyy 43 1.712135 1 Dy dzz
114 -1.486086 1 Dy gyyzz 9 -1.466190 1 Dy s
Vector 130 Occ=0.000000D+00 E= 8.071098D+00
MO Center= -5.7D-01, 8.4D-05, 3.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 25.545857 1 Dy s 9 -21.310333 1 Dy s
105 -19.282402 1 Dy gxxyy 107 -19.279983 1 Dy gxxzz
114 -17.302966 1 Dy gyyzz 50 15.838300 1 Dy dxx
6 -15.551303 1 Dy s 53 12.605203 1 Dy dyy
55 12.602212 1 Dy dzz 102 -10.440694 1 Dy gxxxx
Vector 131 Occ=0.000000D+00 E= 8.544040D+00
MO Center= -4.0D-01, -1.0D-03, -3.4D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 33.022360 1 Dy py 83 -17.921452 1 Dy fxxy
88 -17.931476 1 Dy fyyy 90 -17.934298 1 Dy fyzz
22 17.803808 1 Dy pz 18 -12.349051 1 Dy py
24 12.264639 1 Dy py 84 -9.662581 1 Dy fxxz
89 -9.663300 1 Dy fyyz 91 -9.669566 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.544851D+00
MO Center= -4.0D-01, 1.4D-03, -2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 33.014810 1 Dy pz 84 -17.915379 1 Dy fxxz
89 -17.929574 1 Dy fyyz 91 -17.926395 1 Dy fzzz
21 -17.806016 1 Dy py 19 -12.343953 1 Dy pz
25 12.259788 1 Dy pz 83 9.662056 1 Dy fxxy
88 9.671085 1 Dy fyyy 90 9.661829 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.628107D+00
MO Center= -2.6D-01, -4.0D-04, 2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 37.709808 1 Dy px 82 -20.851965 1 Dy fxxx
85 -20.927653 1 Dy fxyy 87 -20.926220 1 Dy fxzz
23 15.083462 1 Dy px 17 -14.271574 1 Dy px
9 5.481619 1 Dy s 72 -5.276331 1 Dy fxxx
75 -5.216189 1 Dy fxyy 77 -5.218216 1 Dy fxzz
Vector 134 Occ=0.000000D+00 E= 1.413035D+01
MO Center= 1.9D+00, -7.7D-08, 2.8D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.970949 2 Cl s 122 4.532045 2 Cl s
119 -3.141519 2 Cl s 142 -2.592637 2 Cl dxx
145 -2.588882 2 Cl dyy 147 -2.588882 2 Cl dzz
151 -1.906024 2 Cl dyy 153 -1.906024 2 Cl dzz
148 -1.890096 2 Cl dxx 120 1.368111 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.752221D+01
MO Center= -4.0D-01, 5.4D-04, 2.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 32.977326 1 Dy py 22 18.529991 1 Dy pz
83 -15.635139 1 Dy fxxy 88 -15.639815 1 Dy fyyy
90 -15.639381 1 Dy fyzz 73 -12.186541 1 Dy fxxy
78 -12.182749 1 Dy fyyy 80 -12.183493 1 Dy fyzz
84 -8.785368 1 Dy fxxz 89 -8.788842 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.752425D+01
MO Center= -4.0D-01, -7.7D-04, 1.4D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.946953 1 Dy pz 21 -18.533859 1 Dy py
84 -15.620823 1 Dy fxxz 89 -15.624770 1 Dy fyyz
91 -15.625242 1 Dy fzzz 74 -12.175550 1 Dy fxxz
79 -12.173033 1 Dy fyyz 81 -12.172221 1 Dy fzzz
83 8.787310 1 Dy fxxy 88 8.789416 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.758680D+01
MO Center= -4.4D-01, 2.3D-04, -1.7D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.349064 1 Dy px 82 -18.400544 1 Dy fxxx
85 -18.398240 1 Dy fxyy 87 -18.398332 1 Dy fxzz
72 -14.036295 1 Dy fxxx 75 -14.037857 1 Dy fxyy
77 -14.037732 1 Dy fxzz 23 9.988382 1 Dy px
14 4.555621 1 Dy px 17 3.922244 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.858925D+01
MO Center= -3.8D-01, -1.3D-05, 8.8D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.437928 1 Dy s 8 -22.486265 1 Dy s
5 -21.344452 1 Dy s 9 15.267772 1 Dy s
105 13.675920 1 Dy gxxyy 107 13.675999 1 Dy gxxzz
114 12.595461 1 Dy gyyzz 38 -10.404230 1 Dy dxx
50 -10.450014 1 Dy dxx 41 -10.293186 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.568732D+01
MO Center= 1.9D+00, -8.3D-07, 1.1D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.669087 2 Cl pz 125 2.644458 2 Cl pz
127 -2.180100 2 Cl py 124 -2.159984 2 Cl py
135 -1.884527 2 Cl pz 134 1.539275 2 Cl py
138 0.991817 2 Cl pz 137 -0.810113 2 Cl py
141 -0.480733 2 Cl pz 140 0.392661 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.568737D+01
MO Center= 1.9D+00, 3.1D-07, 3.5D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.669087 2 Cl py 124 2.644459 2 Cl py
128 2.180100 2 Cl pz 125 2.159984 2 Cl pz
134 -1.884530 2 Cl py 135 -1.539277 2 Cl pz
137 0.991821 2 Cl py 138 0.810115 2 Cl pz
140 -0.480734 2 Cl py 141 -0.392662 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.697593D+01
MO Center= 1.9D+00, 1.8D-07, 1.2D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.606167 1 Dy s 123 3.569945 2 Cl px
126 3.560821 2 Cl px 50 3.166846 1 Dy dxx
133 -2.786827 2 Cl px 53 -2.162523 1 Dy dyy
55 -2.162515 1 Dy dzz 114 2.087023 1 Dy gyyzz
136 2.032987 2 Cl px 20 -1.895632 1 Dy px
Vector 142 Occ=0.000000D+00 E= 4.836982D+01
MO Center= -4.0D-01, 8.2D-06, 6.3D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.657671 1 Dy py 18 18.883425 1 Dy py
73 -16.522853 1 Dy fxxy 78 -16.522291 1 Dy fyyy
80 -16.522388 1 Dy fyzz 83 -11.466387 1 Dy fxxy
88 -11.468456 1 Dy fyyy 90 -11.468404 1 Dy fyzz
63 -9.685258 1 Dy fxxy 68 -9.684881 1 Dy fyyy
Vector 143 Occ=0.000000D+00 E= 4.837036D+01
MO Center= -4.0D-01, -3.0D-06, 2.2D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.657356 1 Dy pz 19 18.883418 1 Dy pz
74 -16.522808 1 Dy fxxz 79 -16.522343 1 Dy fyyz
81 -16.522133 1 Dy fzzz 84 -11.466193 1 Dy fxxz
89 -11.468211 1 Dy fyyz 91 -11.468327 1 Dy fzzz
64 -9.685046 1 Dy fxxz 69 -9.684542 1 Dy fyyz
Vector 144 Occ=0.000000D+00 E= 4.845448D+01
MO Center= -4.0D-01, -6.3D-06, -2.0D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.226050 1 Dy px 17 18.798932 1 Dy px
72 -16.684555 1 Dy fxxx 75 -16.682430 1 Dy fxyy
77 -16.682454 1 Dy fxzz 82 -11.879506 1 Dy fxxx
85 -11.886281 1 Dy fxyy 87 -11.886269 1 Dy fxzz
62 -9.722167 1 Dy fxxx 65 -9.723159 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.203659D+01
MO Center= -4.2D-01, 5.4D-07, -2.6D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.520551 1 Dy s 32 -33.417946 1 Dy dxx
35 -33.435092 1 Dy dyy 37 -33.435113 1 Dy dzz
4 -22.411579 1 Dy s 8 -20.539386 1 Dy s
38 -15.950765 1 Dy dxx 41 -15.857656 1 Dy dyy
43 -15.857635 1 Dy dzz 9 14.857396 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.213651D+02
MO Center= -4.0D-01, -3.5D-05, -2.8D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.440827 1 Dy py 63 13.610272 1 Dy fxxy
68 13.610372 1 Dy fyyy 70 13.610279 1 Dy fyzz
16 12.799184 1 Dy pz 64 10.595607 1 Dy fxxz
69 10.595779 1 Dy fyyz 71 10.595606 1 Dy fzzz
18 -7.963105 1 Dy py 19 -6.199258 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.213677D+02
MO Center= -4.0D-01, 5.1D-05, -5.9D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.283522 1 Dy pz 15 -13.182355 1 Dy py
64 12.652296 1 Dy fxxz 69 12.652210 1 Dy fyyz
71 12.652314 1 Dy fzzz 63 -10.912851 1 Dy fxxy
68 -10.912836 1 Dy fyyy 70 -10.912978 1 Dy fyzz
19 -7.402617 1 Dy pz 18 6.384927 1 Dy py
Vector 148 Occ=0.000000D+00 E= 1.213741D+02
MO Center= -4.0D-01, -1.6D-05, 8.5D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.892885 1 Dy px 62 16.465021 1 Dy fxxx
65 16.464867 1 Dy fxyy 67 16.464858 1 Dy fxzz
17 -9.641679 1 Dy px 16 6.952106 1 Dy pz
64 5.755139 1 Dy fxxz 69 5.755242 1 Dy fyyz
71 5.755233 1 Dy fzzz 72 5.736688 1 Dy fxxx
Vector 149 Occ=0.000000D+00 E= 1.239485D+02
MO Center= -4.1D-01, -3.8D-07, 1.6D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.317907 1 Dy s 4 -48.814136 1 Dy s
32 -48.077020 1 Dy dxx 35 -48.090472 1 Dy dyy
37 -48.090462 1 Dy dzz 3 35.000002 1 Dy s
5 20.043569 1 Dy s 8 -17.952983 1 Dy s
2 -17.495944 1 Dy s 38 -16.481946 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209093D+02
MO Center= 1.9D+00, 2.4D-09, -5.2D-09, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978760 2 Cl s 119 -1.764870 2 Cl s
117 -1.555224 2 Cl s 121 1.114555 2 Cl s
122 1.018958 2 Cl s 120 0.786526 2 Cl s
142 -0.614266 2 Cl dxx 145 -0.613706 2 Cl dyy
147 -0.613706 2 Cl dzz 148 -0.423726 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.767223D+02
MO Center= -4.0D-01, 2.2D-07, -7.3D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.224234 1 Dy s 4 -27.527371 1 Dy s
3 27.372623 1 Dy s 32 -20.915114 1 Dy dxx
35 -20.919081 1 Dy dyy 37 -20.919081 1 Dy dzz
2 -14.175233 1 Dy s 5 13.854032 1 Dy s
38 -5.928099 1 Dy dxx 41 -5.906033 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.060590D+02
MO Center= -4.0D-01, 7.7D-09, -5.0D-08, r^2= 9.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.542644 1 Dy s 3 20.238846 1 Dy s
4 -15.675583 1 Dy s 2 -13.117330 1 Dy s
32 -9.831339 1 Dy dxx 35 -9.832380 1 Dy dyy
37 -9.832381 1 Dy dzz 5 8.549443 1 Dy s
7 -2.489627 1 Dy s 38 -2.254741 1 Dy dxx
Line search:
step= 1.00 grad=-9.8D-09 hess= 3.4D-09 energy= -1345.309481 mode=accept
new step= 1.00 predicted energy= -1345.309481
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 Dy 66.0000 -0.40067404 0.00000000 0.00000000
2 Cl 17.0000 1.92321030 0.00000000 0.00000000
Atomic Mass
-----------
Dy 163.928800
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 255.4932977571
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
11.8109550368 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Dy Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
1.10D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1345.3094813641 4.93D-04 1.30D-04 1361.1
Total DFT energy = -1345.309481364074
One electron energy = -2493.202365740858
Coulomb energy = 1081.634736198997
Exchange-Corr. energy = -80.844053561157
Nuclear repulsion energy = 147.102201738943
Numeric. integr. density = 53.999999953178
Total iterative time = 1.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017334D+02
MO Center= 1.9D+00, -2.8D-09, 7.8D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653935 2 Cl s 117 0.411633 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.528108D+01
MO Center= -4.0D-01, -1.1D-05, 2.9D-05, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.081588 1 Dy s 5 -0.984247 1 Dy s
3 -0.582058 1 Dy s 6 -0.438521 1 Dy s
2 0.126889 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.103524D+01
MO Center= -4.0D-01, 5.4D-05, -1.7D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.490799 1 Dy py 16 0.466297 1 Dy pz
12 0.217341 1 Dy py 13 0.206492 1 Dy pz
14 -0.195847 1 Dy px 11 -0.086705 1 Dy px
21 -0.032429 1 Dy py 22 -0.030802 1 Dy pz
69 -0.026526 1 Dy fyyz 68 -0.025082 1 Dy fyyy
Vector 4 Occ=1.000000D+00 E=-1.102930D+01
MO Center= -4.0D-01, -8.5D-05, 1.6D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.487996 1 Dy py 16 -0.365062 1 Dy pz
14 0.354077 1 Dy px 12 0.216061 1 Dy py
13 -0.161632 1 Dy pz 11 0.156728 1 Dy px
21 -0.032222 1 Dy py 70 -0.025769 1 Dy fyzz
Vector 5 Occ=1.000000D+00 E=-1.101243D+01
MO Center= -4.0D-01, 2.8D-05, -1.4D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.577373 1 Dy px 16 0.382056 1 Dy pz
11 0.255440 1 Dy px 13 0.169071 1 Dy pz
15 -0.132776 1 Dy py 12 -0.058757 1 Dy py
20 -0.038387 1 Dy px 62 -0.028120 1 Dy fxxx
65 -0.027212 1 Dy fxyy 22 -0.025225 1 Dy pz
Vector 6 Occ=1.000000D+00 E=-9.648135D+00
MO Center= 1.9D+00, -1.9D-06, 6.5D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612427 2 Cl s 119 0.500766 2 Cl s
118 -0.327284 2 Cl s 117 -0.121774 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.407717D+00
MO Center= 1.9D+00, 6.8D-06, -2.2D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.232126 2 Cl px 126 0.333143 2 Cl px
125 -0.060024 2 Cl pz 133 0.052359 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.405261D+00
MO Center= 1.9D+00, -8.7D-06, 2.7D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.192238 2 Cl py 127 0.322306 2 Cl py
125 -0.315845 2 Cl pz 128 -0.085385 2 Cl pz
134 0.050684 2 Cl py 123 -0.033158 2 Cl px
Vector 9 Occ=1.000000D+00 E=-7.405247D+00
MO Center= 1.9D+00, 3.6D-06, 1.4D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.191188 2 Cl pz 128 0.322022 2 Cl pz
124 0.317050 2 Cl py 127 0.085710 2 Cl py
123 0.053299 2 Cl px 135 0.050639 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-5.965266D+00
MO Center= -4.0D-01, -2.6D-06, -2.2D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.882239 1 Dy dyz 35 0.518926 1 Dy dyy
34 0.332361 1 Dy dxz 42 0.321541 1 Dy dyz
32 -0.277267 1 Dy dxx 37 -0.242037 1 Dy dzz
41 0.188985 1 Dy dyy 33 -0.185109 1 Dy dxy
40 0.121108 1 Dy dxz 38 -0.101317 1 Dy dxx
Vector 11 Occ=1.000000D+00 E=-5.945458D+00
MO Center= -4.0D-01, 8.6D-06, -1.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.678886 1 Dy dxx 37 -0.568859 1 Dy dzz
36 0.278609 1 Dy dyz 38 0.248346 1 Dy dxx
43 -0.207261 1 Dy dzz 34 -0.185643 1 Dy dxz
33 -0.161813 1 Dy dxy 35 -0.109090 1 Dy dyy
42 0.101663 1 Dy dyz 40 -0.067627 1 Dy dxz
Vector 12 Occ=1.000000D+00 E=-5.926179D+00
MO Center= -4.0D-01, 3.4D-05, -3.6D-07, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.833672 1 Dy dyz 33 0.547740 1 Dy dxy
35 -0.461510 1 Dy dyy 37 0.331752 1 Dy dzz
42 0.304279 1 Dy dyz 34 0.233139 1 Dy dxz
39 0.200045 1 Dy dxy 41 -0.168405 1 Dy dyy
32 0.129930 1 Dy dxx 43 0.121115 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.920811D+00
MO Center= -4.0D-01, -3.3D-05, 3.9D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.088842 1 Dy dxy 39 0.397465 1 Dy dxy
34 0.375014 1 Dy dxz 36 -0.332017 1 Dy dyz
37 -0.290329 1 Dy dzz 35 0.245110 1 Dy dyy
40 0.136860 1 Dy dxz 42 -0.121082 1 Dy dyz
43 -0.105904 1 Dy dzz 41 0.089428 1 Dy dyy
Vector 14 Occ=1.000000D+00 E=-5.915385D+00
MO Center= -4.0D-01, 3.6D-06, -3.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.178571 1 Dy dxz 40 0.430442 1 Dy dxz
33 -0.427983 1 Dy dxy 36 -0.263690 1 Dy dyz
39 -0.156330 1 Dy dxy 35 -0.149816 1 Dy dyy
32 0.144583 1 Dy dxx 42 -0.096249 1 Dy dyz
46 0.093909 1 Dy dxz 41 -0.054681 1 Dy dyy
Vector 15 Occ=1.000000D+00 E=-2.259355D+00
MO Center= -4.1D-01, 1.6D-04, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721567 1 Dy s 4 -0.570791 1 Dy s
8 -0.477596 1 Dy s 3 0.268745 1 Dy s
6 0.241638 1 Dy s 9 -0.198635 1 Dy s
44 -0.170847 1 Dy dxx 47 -0.168444 1 Dy dyy
49 -0.168085 1 Dy dzz 7 -0.146365 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397687D+00
MO Center= -3.6D-01, 2.1D-04, -5.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.675168 1 Dy px 14 0.443996 1 Dy px
23 0.417415 1 Dy px 22 -0.282793 1 Dy pz
17 0.240103 1 Dy px 16 -0.192314 1 Dy pz
25 -0.167300 1 Dy pz 11 0.153970 1 Dy px
19 -0.109010 1 Dy pz 85 -0.073679 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392678D+00
MO Center= -4.0D-01, -6.0D-04, 7.5D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.660997 1 Dy py 15 0.449807 1 Dy py
24 0.392575 1 Dy py 22 0.258154 1 Dy pz
18 0.253872 1 Dy py 16 0.175690 1 Dy pz
12 0.155894 1 Dy py 25 0.153287 1 Dy pz
20 0.122660 1 Dy px 19 0.099201 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388875D+00
MO Center= -4.0D-01, 5.2D-04, -5.0D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.608768 1 Dy pz 16 0.414369 1 Dy pz
25 0.362831 1 Dy pz 21 -0.284281 1 Dy py
20 0.258978 1 Dy px 19 0.232857 1 Dy pz
15 -0.193487 1 Dy py 14 0.170390 1 Dy px
24 -0.169450 1 Dy py 23 0.161333 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.868222D-01
MO Center= 1.8D+00, 4.0D-05, -1.7D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720056 2 Cl s 120 -0.402970 2 Cl s
122 0.302679 2 Cl s 119 -0.223184 2 Cl s
20 -0.140276 1 Dy px 50 0.122789 1 Dy dxx
118 0.109120 2 Cl s 14 -0.091339 1 Dy px
23 -0.078796 1 Dy px 148 0.072270 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.741779D-01
MO Center= -4.0D-01, 6.3D-05, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.540317 1 Dy fyyz 79 0.701206 1 Dy fyyz
63 -0.688735 1 Dy fxxy 89 0.441718 1 Dy fyyz
71 -0.409671 1 Dy fzzz 73 -0.313454 1 Dy fxxy
64 -0.310722 1 Dy fxxz 65 -0.246655 1 Dy fxyy
68 0.231292 1 Dy fyyy 83 -0.197131 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.717826D-01
MO Center= -4.0D-01, -1.1D-05, 1.3D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.341332 1 Dy fyzz 67 0.678761 1 Dy fxzz
80 0.610881 1 Dy fyzz 68 -0.471529 1 Dy fyyy
65 0.431802 1 Dy fxyy 90 0.385414 1 Dy fyzz
62 -0.370170 1 Dy fxxx 66 -0.310029 1 Dy fxyz
77 0.309677 1 Dy fxzz 69 0.239284 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.691222D-01
MO Center= -4.0D-01, -6.1D-04, 7.8D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.502994 1 Dy fxyz 65 1.012791 1 Dy fxyy
64 0.785481 1 Dy fxxz 76 0.684468 1 Dy fxyz
63 -0.604968 1 Dy fxxy 75 0.461359 1 Dy fxyy
86 0.430616 1 Dy fxyz 67 -0.368583 1 Dy fxzz
74 0.357993 1 Dy fxxz 85 0.291920 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.627459D-01
MO Center= -4.0D-01, 4.2D-04, 2.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.138895 1 Dy fxxy 64 0.990492 1 Dy fxxz
70 -0.623485 1 Dy fyzz 73 0.519369 1 Dy fxxy
71 -0.471793 1 Dy fzzz 74 0.451665 1 Dy fxxz
69 0.424256 1 Dy fyyz 83 0.328318 1 Dy fxxy
66 -0.325370 1 Dy fxyz 80 -0.284226 1 Dy fyzz
Vector 24 Occ=1.000000D+00 E=-7.568213D-01
MO Center= -4.0D-01, -1.9D-04, -8.3D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.325170 1 Dy fxyz 64 -0.878882 1 Dy fxxz
63 0.854009 1 Dy fxxy 67 -0.701060 1 Dy fxzz
76 0.604605 1 Dy fxyz 69 0.521476 1 Dy fyyz
74 -0.401085 1 Dy fxxz 73 0.389744 1 Dy fxxy
86 0.382374 1 Dy fxyz 65 0.373755 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.487349D-01
MO Center= -3.9D-01, 7.2D-04, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957962 1 Dy fxzz 70 -0.863266 1 Dy fyzz
64 -0.643878 1 Dy fxxz 65 0.642164 1 Dy fxyy
62 -0.533557 1 Dy fxxx 77 0.438114 1 Dy fxzz
80 -0.394153 1 Dy fyzz 74 -0.294380 1 Dy fxxz
75 0.293937 1 Dy fxyy 87 0.282830 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.261615D-01
MO Center= -4.0D-01, -1.2D-06, -7.7D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.765605 1 Dy fxyz 65 -1.046529 1 Dy fxyy
67 0.947962 1 Dy fxzz 76 0.808664 1 Dy fxyz
86 0.519684 1 Dy fxyz 75 -0.479411 1 Dy fxyy
77 0.434102 1 Dy fxzz 85 -0.308359 1 Dy fxyy
87 0.278670 1 Dy fxzz 64 0.204770 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.535952D-01
MO Center= 1.6D+00, 1.8D-04, -8.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512562 2 Cl px 50 -0.461392 1 Dy dxx
9 -0.342199 1 Dy s 123 -0.329907 2 Cl px
139 0.257494 2 Cl px 133 0.249125 2 Cl px
53 0.188720 1 Dy dyy 55 0.187339 1 Dy dzz
8 0.169818 1 Dy s 102 0.135814 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.249128D-01
MO Center= 1.7D+00, -2.2D-04, -1.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.415245 1 Dy dxz 138 0.416480 2 Cl pz
51 -0.347235 1 Dy dxy 137 -0.348124 2 Cl py
125 -0.254531 2 Cl pz 141 0.251049 2 Cl pz
124 0.212751 2 Cl py 140 -0.209789 2 Cl py
135 0.189101 2 Cl pz 134 -0.158060 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.247975D-01
MO Center= 1.7D+00, 2.5D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.415160 1 Dy dxy 137 0.416609 2 Cl py
52 0.346841 1 Dy dxz 138 0.348204 2 Cl pz
124 -0.254590 2 Cl py 140 0.250902 2 Cl py
125 -0.212793 2 Cl pz 141 0.209761 2 Cl pz
134 0.189152 2 Cl py 135 0.158098 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.819326D-01
MO Center= -5.3D-01, 1.3D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.493574 1 Dy s 50 -0.596722 1 Dy dxx
8 -0.397720 1 Dy s 56 -0.369379 1 Dy dxx
53 0.343049 1 Dy dyy 55 0.319021 1 Dy dzz
114 -0.244644 1 Dy gyyzz 5 0.216677 1 Dy s
4 -0.165470 1 Dy s 102 0.163840 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.063026D-01
MO Center= -4.1D-01, -2.7D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.406849 1 Dy dyz 55 -0.639594 1 Dy dzz
53 0.634821 1 Dy dyy 60 0.459548 1 Dy dyz
106 -0.427253 1 Dy gxxyz 113 -0.401385 1 Dy gyyyz
115 -0.403164 1 Dy gyzzz 36 -0.291779 1 Dy dyz
59 0.211014 1 Dy dyy 61 -0.205276 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.019437D-01
MO Center= -4.1D-01, 3.5D-04, -3.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.271675 1 Dy dyz 53 -0.702546 1 Dy dyy
55 0.702125 1 Dy dzz 60 0.426819 1 Dy dyz
106 -0.387692 1 Dy gxxyz 113 -0.364659 1 Dy gyyyz
115 -0.364400 1 Dy gyzzz 36 -0.261438 1 Dy dyz
61 0.236634 1 Dy dzz 59 -0.234823 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.792548D-01
MO Center= -5.3D-01, -3.1D-03, -6.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.733681 1 Dy dxy 57 0.632045 1 Dy dxy
103 -0.503724 1 Dy gxxxy 108 -0.490376 1 Dy gxyyy
110 -0.491010 1 Dy gxyzz 33 -0.362244 1 Dy dxy
52 0.335605 1 Dy dxz 45 0.210485 1 Dy dxy
140 -0.207200 2 Cl py 27 -0.176825 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.790468D-01
MO Center= -5.3D-01, 5.5D-03, 2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.731047 1 Dy dxz 58 0.631394 1 Dy dxz
104 -0.502241 1 Dy gxxxz 109 -0.490047 1 Dy gxyyz
111 -0.489803 1 Dy gxzzz 34 -0.361584 1 Dy dxz
51 -0.334636 1 Dy dxy 46 0.209995 1 Dy dxz
141 -0.207153 2 Cl pz 28 -0.175225 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.578450D-01
MO Center= -1.2D+00, 1.2D-03, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.743978 1 Dy dxx 9 0.436563 1 Dy s
26 -0.337466 1 Dy px 56 0.322530 1 Dy dxx
55 -0.299053 1 Dy dzz 53 -0.291949 1 Dy dyy
122 -0.264546 2 Cl s 20 0.259047 1 Dy px
29 -0.215488 1 Dy px 139 0.213313 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.008997D-01
MO Center= -2.5D-01, -6.7D-04, -4.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.608576 1 Dy py 51 0.508076 1 Dy dxy
30 0.471178 1 Dy py 28 0.356784 1 Dy pz
52 0.298550 1 Dy dxz 31 0.276126 1 Dy pz
21 -0.188114 1 Dy py 140 -0.157468 2 Cl py
137 -0.142887 2 Cl py 103 -0.141779 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.003524D-01
MO Center= -2.5D-01, -1.2D-03, 5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.606666 1 Dy pz 52 0.504355 1 Dy dxz
31 0.474420 1 Dy pz 27 -0.355683 1 Dy py
51 -0.295049 1 Dy dxy 30 -0.278253 1 Dy py
22 -0.187613 1 Dy pz 141 -0.156581 2 Cl pz
138 -0.142578 2 Cl pz 104 -0.140798 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.197384D-01
MO Center= 1.3D+00, 1.3D-04, 5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.230079 1 Dy s 29 1.169148 1 Dy px
129 -0.752231 2 Cl s 122 -0.616555 2 Cl s
9 -0.546130 1 Dy s 50 0.527716 1 Dy dxx
56 0.451218 1 Dy dxx 26 0.341380 1 Dy px
130 0.299084 2 Cl px 139 0.188542 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.238698D-02
MO Center= -2.0D+00, 6.0D-04, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.133540 1 Dy s 10 -1.880015 1 Dy s
29 0.754150 1 Dy px 122 -0.583121 2 Cl s
53 -0.374049 1 Dy dyy 55 -0.373102 1 Dy dzz
129 -0.331171 2 Cl s 59 -0.273720 1 Dy dyy
61 -0.274542 1 Dy dzz 139 0.247641 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.379047D-02
MO Center= 2.1D+00, 4.2D-03, -6.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.204701 2 Cl pz 131 -0.822186 2 Cl py
28 -0.657118 1 Dy pz 52 -0.561704 1 Dy dxz
27 0.449161 1 Dy py 141 -0.420306 2 Cl pz
51 0.383374 1 Dy dxy 140 0.286894 2 Cl py
109 0.245543 1 Dy gxyyz 111 0.245162 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.370066D-02
MO Center= 2.1D+00, -3.8D-03, -2.6D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.198618 2 Cl py 132 0.818744 2 Cl pz
27 -0.667148 1 Dy py 51 -0.556986 1 Dy dxy
28 -0.455001 1 Dy pz 140 -0.417987 2 Cl py
52 -0.380436 1 Dy dxz 141 -0.285471 2 Cl pz
108 0.242798 1 Dy gxyyy 110 0.243262 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.656717D-02
MO Center= 1.4D+00, 1.9D-03, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.767410 2 Cl s 29 -1.836176 1 Dy px
10 -1.634101 1 Dy s 122 -1.418404 2 Cl s
9 -0.866907 1 Dy s 139 -0.652579 2 Cl px
53 0.407834 1 Dy dyy 55 0.404969 1 Dy dzz
50 -0.395982 1 Dy dxx 114 -0.305159 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.720951D-02
MO Center= -9.0D-01, 4.1D-03, 2.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.570689 1 Dy py 30 -1.552392 1 Dy py
28 0.917996 1 Dy pz 31 -0.907716 1 Dy pz
131 0.841335 2 Cl py 51 -0.569466 1 Dy dxy
132 0.492446 2 Cl pz 93 -0.399127 1 Dy fxxy
140 -0.373335 2 Cl py 24 0.369867 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.700585D-02
MO Center= -9.0D-01, -7.0D-03, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.579212 1 Dy pz 31 -1.552058 1 Dy pz
27 -0.923745 1 Dy py 30 0.907444 1 Dy py
132 0.832563 2 Cl pz 52 -0.564058 1 Dy dxz
131 -0.486272 2 Cl py 94 -0.401251 1 Dy fxxz
25 0.372900 1 Dy pz 99 -0.373318 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.544044D-02
MO Center= 2.1D+00, -3.1D-04, -5.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.432123 2 Cl s 130 -2.644398 2 Cl px
122 -2.508633 2 Cl s 10 -1.659385 1 Dy s
29 -1.543223 1 Dy px 9 -1.047300 1 Dy s
121 0.477856 2 Cl s 59 -0.475405 1 Dy dyy
61 -0.475383 1 Dy dzz 151 0.444231 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.479208D-02
MO Center= -3.4D-01, 1.4D-04, -2.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.697928 1 Dy dyz 106 -1.773990 1 Dy gxxyz
113 -1.750958 1 Dy gyyyz 115 -1.751991 1 Dy gyzzz
53 1.723396 1 Dy dyy 55 -1.612496 1 Dy dzz
60 -1.545707 1 Dy dyz 107 0.812493 1 Dy gxxzz
112 -0.811411 1 Dy gyyyy 105 -0.787876 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.704820D-02
MO Center= -3.4D-01, 3.3D-06, 2.9D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.368832 1 Dy dyz 55 1.918112 1 Dy dzz
53 -1.837521 1 Dy dyy 106 -1.616948 1 Dy gxxyz
113 -1.595811 1 Dy gyyyz 115 -1.595869 1 Dy gyzzz
60 -1.390514 1 Dy dyz 105 0.910049 1 Dy gxxyy
116 -0.905122 1 Dy gzzzz 107 -0.892618 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.937723D-02
MO Center= 1.9D-01, -1.3D-04, 7.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.588727 1 Dy s 26 2.599940 1 Dy px
29 -1.283961 1 Dy px 50 1.174639 1 Dy dxx
55 -0.940438 1 Dy dzz 53 -0.895360 1 Dy dyy
139 0.827024 2 Cl px 122 -0.821374 2 Cl s
10 -0.713926 1 Dy s 114 0.709852 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.219820D-02
MO Center= -5.3D-02, 3.7D-03, 1.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.957543 1 Dy dxy 57 -2.653122 1 Dy dxy
103 -2.357998 1 Dy gxxxy 108 -2.343454 1 Dy gxyyy
110 -2.342285 1 Dy gxyzz 131 0.772019 2 Cl py
52 -0.732011 1 Dy dxz 30 -0.655932 1 Dy py
45 -0.596922 1 Dy dxy 58 0.391449 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.228732D-02
MO Center= -5.4D-02, -3.7D-03, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.960223 1 Dy dxz 58 -2.653137 1 Dy dxz
104 -2.359341 1 Dy gxxxz 109 -2.343707 1 Dy gxyyz
111 -2.344767 1 Dy gxzzz 132 0.771602 2 Cl pz
51 0.731306 1 Dy dxy 31 -0.655568 1 Dy pz
46 -0.597631 1 Dy dxz 57 -0.391462 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.382588D-01
MO Center= -1.9D-01, -1.6D-04, 5.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.522905 2 Cl s 9 -4.077055 1 Dy s
26 -4.096364 1 Dy px 122 2.965846 2 Cl s
56 -2.816625 1 Dy dxx 10 -2.209139 1 Dy s
29 -2.063054 1 Dy px 139 -1.819335 2 Cl px
53 -1.661570 1 Dy dyy 55 -1.666522 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.111010D-01
MO Center= 9.5D-02, 2.5D-04, -6.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.259832 1 Dy s 56 -5.175186 1 Dy dxx
129 4.157806 2 Cl s 59 -3.930600 1 Dy dyy
61 -3.930081 1 Dy dzz 26 -2.167828 1 Dy px
130 -2.050450 2 Cl px 8 -1.451295 1 Dy s
29 -1.128249 1 Dy px 53 -1.086706 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.496453D-01
MO Center= 1.5D+00, -5.1D-04, 5.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.410885 2 Cl s 9 -3.356832 1 Dy s
139 -2.912131 2 Cl px 130 1.595204 2 Cl px
53 1.532082 1 Dy dyy 55 1.528946 1 Dy dzz
121 -1.397514 2 Cl s 50 1.344967 1 Dy dxx
114 -1.219493 1 Dy gyyzz 92 -1.129889 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.563791D-01
MO Center= 1.4D+00, 1.3D-03, 1.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.437318 1 Dy fxxy 149 -1.136540 2 Cl dxy
51 0.950969 1 Dy dxy 131 0.795479 2 Cl py
140 -0.664877 2 Cl py 108 -0.639943 1 Dy gxyyy
110 -0.640118 1 Dy gxyzz 27 -0.629374 1 Dy py
24 -0.542868 1 Dy py 103 -0.526900 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.564257D-01
MO Center= 1.4D+00, -1.5D-04, -4.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.437213 1 Dy fxxz 150 -1.136344 2 Cl dxz
52 0.951234 1 Dy dxz 132 0.796276 2 Cl pz
141 -0.666178 2 Cl pz 109 -0.640521 1 Dy gxyyz
111 -0.640167 1 Dy gxzzz 28 -0.630194 1 Dy pz
25 -0.543944 1 Dy pz 104 -0.526980 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.607229D-01
MO Center= 1.6D+00, -1.9D-04, -4.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045840 2 Cl dyz 96 0.931739 1 Dy fxyz
54 0.514898 1 Dy dyz 151 0.466606 2 Cl dyy
153 -0.468127 2 Cl dzz 95 0.415375 1 Dy fxyy
97 -0.417415 1 Dy fxzz 60 -0.305048 1 Dy dyz
113 -0.279432 1 Dy gyyyz 115 -0.279306 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.611161D-01
MO Center= 1.6D+00, -4.3D-04, -6.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936428 2 Cl dyz 96 0.822066 1 Dy fxyz
151 -0.524217 2 Cl dyy 153 0.523533 2 Cl dzz
54 0.467380 1 Dy dyz 95 -0.460308 1 Dy fxyy
97 0.459415 1 Dy fxzz 60 -0.274250 1 Dy dyz
55 0.262395 1 Dy dzz 53 -0.260299 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205500D-01
MO Center= 1.8D+00, 2.0D-03, -2.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.876956 2 Cl pz 140 -1.391647 2 Cl py
132 -1.223644 2 Cl pz 131 0.907356 2 Cl py
138 -0.838531 2 Cl pz 137 0.621724 2 Cl py
52 -0.397770 1 Dy dxz 31 0.369982 1 Dy pz
51 0.294767 1 Dy dxy 94 0.287886 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206849D-01
MO Center= 1.8D+00, -1.2D-03, -4.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.877041 2 Cl py 141 1.391490 2 Cl pz
131 -1.224216 2 Cl py 132 -0.907437 2 Cl pz
137 -0.838671 2 Cl py 138 -0.621719 2 Cl pz
51 -0.399906 1 Dy dxy 30 0.368981 1 Dy py
52 -0.296614 1 Dy dxz 93 0.284124 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.602967D-01
MO Center= 2.1D+00, -1.1D-03, 4.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.015511 2 Cl s 129 -4.746431 2 Cl s
121 -3.076731 2 Cl s 9 2.381285 1 Dy s
148 -2.238913 2 Cl dxx 151 -1.638952 2 Cl dyy
153 -1.639182 2 Cl dzz 26 1.504355 1 Dy px
10 1.316415 1 Dy s 139 1.219507 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.375875D-01
MO Center= -4.4D-01, -1.6D-03, -7.8D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.697211 1 Dy py 98 -2.957046 1 Dy fyyy
100 -2.951683 1 Dy fyzz 27 2.916904 1 Dy py
93 -2.689465 1 Dy fxxy 25 2.225469 1 Dy pz
83 -1.973677 1 Dy fxxy 88 -1.955076 1 Dy fyyy
90 -1.956018 1 Dy fyzz 99 -1.881630 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.382937D-01
MO Center= -4.4D-01, 1.9D-03, -3.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.704444 1 Dy pz 101 -2.965674 1 Dy fzzz
99 -2.938984 1 Dy fyyz 28 2.916489 1 Dy pz
94 -2.693857 1 Dy fxxz 24 -2.228426 1 Dy py
84 -1.976253 1 Dy fxxz 89 -1.960330 1 Dy fyyz
91 -1.957441 1 Dy fzzz 22 1.833356 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.429135D-01
MO Center= -4.1D-01, 1.8D-04, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391067 1 Dy fyyz 101 -0.859502 1 Dy fzzz
69 -0.489611 1 Dy fyyz 89 -0.250017 1 Dy fyyz
100 -0.236473 1 Dy fyzz 24 0.173865 1 Dy py
71 0.162322 1 Dy fzzz 27 0.134068 1 Dy py
93 -0.129750 1 Dy fxxy 98 -0.105001 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.434034D-01
MO Center= -4.1D-01, 7.3D-05, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482746 1 Dy fyzz 98 -0.770410 1 Dy fyyy
70 -0.489866 1 Dy fyzz 90 -0.192206 1 Dy fyzz
68 0.164049 1 Dy fyyy 101 -0.105522 1 Dy fzzz
88 0.102159 1 Dy fyyy 25 0.091189 1 Dy pz
122 -0.074822 2 Cl s 110 -0.073484 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.701078D-01
MO Center= 4.3D-01, -4.3D-04, 2.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.745101 2 Cl s 9 -8.216511 1 Dy s
26 -4.971166 1 Dy px 121 -3.623920 2 Cl s
23 -2.929820 1 Dy px 92 2.590085 1 Dy fxxx
139 -2.556019 2 Cl px 97 2.347113 1 Dy fxzz
95 2.328735 1 Dy fxyy 53 2.121576 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.864887D-01
MO Center= -1.3D-01, 2.5D-05, -2.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830903 1 Dy fxyz 95 1.293382 1 Dy fxyy
97 -1.234442 1 Dy fxzz 66 -0.566305 1 Dy fxyz
152 -0.446953 2 Cl dyz 54 -0.267918 1 Dy dyz
67 0.253809 1 Dy fxzz 65 -0.251873 1 Dy fxyy
86 -0.227557 1 Dy fxyz 151 -0.220386 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.895272D-01
MO Center= -1.4D-01, -1.8D-05, -6.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535336 1 Dy fxyz 97 1.426763 1 Dy fxzz
95 -1.412602 1 Dy fxyy 66 -0.514190 1 Dy fxyz
152 -0.394958 2 Cl dyz 65 0.288172 1 Dy fxyy
67 -0.287687 1 Dy fxzz 54 -0.237814 1 Dy dyz
153 -0.225932 2 Cl dzz 86 -0.215558 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.199098D-01
MO Center= 6.7D-01, 2.0D-05, 9.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.588914 1 Dy s 56 -5.852742 1 Dy dxx
59 -4.548442 1 Dy dyy 61 -4.547835 1 Dy dzz
53 -4.262315 1 Dy dyy 55 -4.266771 1 Dy dzz
95 3.774583 1 Dy fxyy 97 3.777005 1 Dy fxzz
26 -3.731438 1 Dy px 23 -3.414459 1 Dy px
Vector 69 Occ=0.000000D+00 E= 6.570242D-01
MO Center= 8.3D-02, -5.1D-04, 6.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.634786 1 Dy dxy 93 -2.464199 1 Dy fxxy
108 -1.793748 1 Dy gxyyy 110 -1.793440 1 Dy gxyzz
103 -1.346952 1 Dy gxxxy 149 -1.039705 2 Cl dxy
57 -1.015125 1 Dy dxy 45 -0.795914 1 Dy dxy
140 0.766093 2 Cl py 52 0.736788 1 Dy dxz
Vector 70 Occ=0.000000D+00 E= 6.572164D-01
MO Center= 8.2D-02, 4.2D-04, 2.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.633021 1 Dy dxz 94 -2.463245 1 Dy fxxz
109 -1.792281 1 Dy gxyyz 111 -1.792707 1 Dy gxzzz
104 -1.345976 1 Dy gxxxz 150 -1.039326 2 Cl dxz
58 -1.014736 1 Dy dxz 46 -0.795364 1 Dy dxz
141 0.765944 2 Cl pz 51 -0.736008 1 Dy dxy
Vector 71 Occ=0.000000D+00 E= 7.961091D-01
MO Center= -2.1D-01, 2.5D-05, -4.6D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.322659 1 Dy s 122 -7.193558 2 Cl s
50 -4.284510 1 Dy dxx 59 -2.946785 1 Dy dyy
61 -2.945203 1 Dy dzz 26 2.722709 1 Dy px
129 -2.452885 2 Cl s 121 2.399075 2 Cl s
139 2.400084 2 Cl px 102 2.190552 1 Dy gxxxx
Vector 72 Occ=0.000000D+00 E= 9.213555D-01
MO Center= -5.1D-01, 1.4D-04, -2.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 70.922735 1 Dy s 53 -20.921725 1 Dy dyy
55 -20.895436 1 Dy dzz 56 -20.174315 1 Dy dxx
59 -19.911500 1 Dy dyy 61 -19.913719 1 Dy dzz
50 -18.619324 1 Dy dxx 114 11.081140 1 Dy gyyzz
105 9.898730 1 Dy gxxyy 107 9.882599 1 Dy gxxzz
Vector 73 Occ=0.000000D+00 E= 1.043664D+00
MO Center= -4.0D-01, -8.2D-05, 5.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.448312 1 Dy dyz 106 -10.545102 1 Dy gxxyz
113 -10.527811 1 Dy gyyyz 115 -10.526092 1 Dy gyzzz
55 -7.965894 1 Dy dzz 53 7.885442 1 Dy dyy
48 -5.043275 1 Dy dyz 107 4.813307 1 Dy gxxzz
116 4.790358 1 Dy gzzzz 105 -4.766499 1 Dy gxxyy
Vector 74 Occ=0.000000D+00 E= 1.048987D+00
MO Center= -4.0D-01, -1.5D-05, -5.6D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.907135 1 Dy dyz 106 -9.618756 1 Dy gxxyz
113 -9.605375 1 Dy gyyyz 115 -9.604862 1 Dy gyzzz
53 -8.763966 1 Dy dyy 55 8.746466 1 Dy dzz
105 5.299853 1 Dy gxxyy 107 -5.288204 1 Dy gxxzz
112 5.287943 1 Dy gyyyy 116 -5.285339 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.164673D+00
MO Center= -2.9D-01, 1.4D-04, 1.9D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.887902 1 Dy dxy 103 -14.662878 1 Dy gxxxy
108 -13.970497 1 Dy gxyyy 110 -13.969413 1 Dy gxyzz
45 -6.907026 1 Dy dxy 52 4.260986 1 Dy dxz
104 -2.615438 1 Dy gxxxz 109 -2.501328 1 Dy gxyyz
111 -2.488887 1 Dy gxzzz 57 -2.105200 1 Dy dxy
Vector 76 Occ=0.000000D+00 E= 1.165016D+00
MO Center= -2.9D-01, -3.1D-04, -2.8D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 23.890835 1 Dy dxz 104 -14.665225 1 Dy gxxxz
109 -13.972251 1 Dy gxyyz 111 -13.972845 1 Dy gxzzz
46 -6.907577 1 Dy dxz 51 -4.259169 1 Dy dxy
103 2.614504 1 Dy gxxxy 110 2.501408 1 Dy gxyzz
108 2.487438 1 Dy gxyyy 58 -2.104975 1 Dy dxz
Vector 77 Occ=0.000000D+00 E= 1.293651D+00
MO Center= -6.9D-02, 2.9D-05, 2.7D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.788117 1 Dy s 53 -14.126856 1 Dy dyy
55 -14.144817 1 Dy dzz 114 12.576600 1 Dy gyyzz
112 6.284279 1 Dy gyyyy 116 6.295103 1 Dy gzzzz
56 -6.244392 1 Dy dxx 59 -4.906645 1 Dy dyy
61 -4.905446 1 Dy dzz 122 -4.365305 2 Cl s
Vector 78 Occ=0.000000D+00 E= 1.478593D+00
MO Center= -4.0D-01, -1.1D-05, 5.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.643630 1 Dy gyyyz 115 -2.598982 1 Dy gyzzz
114 2.037955 1 Dy gyyzz 116 -0.355064 1 Dy gzzzz
112 -0.337253 1 Dy gyyyy 110 0.182023 1 Dy gxyzz
106 -0.153647 1 Dy gxxyz 25 -0.090333 1 Dy pz
107 0.064859 1 Dy gxxzz 9 0.056925 1 Dy s
Vector 79 Occ=0.000000D+00 E= 1.478600D+00
MO Center= -4.0D-01, -1.1D-05, 5.5D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.895132 1 Dy gyyzz 115 1.379230 1 Dy gyzzz
113 -1.351772 1 Dy gyyyz 112 -0.683263 1 Dy gyyyy
116 -0.665667 1 Dy gzzzz 9 -0.170388 1 Dy s
109 -0.161773 1 Dy gxyyz 50 0.099658 1 Dy dxx
24 0.092570 1 Dy py 107 -0.092105 1 Dy gxxzz
Vector 80 Occ=0.000000D+00 E= 1.491200D+00
MO Center= -3.9D-01, -7.5D-04, -3.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.897690 1 Dy gxyyz 111 -1.942063 1 Dy gxzzz
110 1.292345 1 Dy gxyzz 105 -0.863891 1 Dy gxxyy
107 0.804939 1 Dy gxxzz 106 -0.778557 1 Dy gxxyz
108 -0.405807 1 Dy gxyyy 115 0.211426 1 Dy gyzzz
116 -0.194405 1 Dy gzzzz 9 -0.161372 1 Dy s
Vector 81 Occ=0.000000D+00 E= 1.491383D+00
MO Center= -3.9D-01, 1.3D-03, -3.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.803973 1 Dy gxyzz 108 -1.962247 1 Dy gxyyy
106 -1.722820 1 Dy gxxyz 109 -1.576170 1 Dy gxyyz
111 0.524796 1 Dy gxzzz 9 -0.475673 1 Dy s
115 0.405080 1 Dy gyzzz 122 0.300578 2 Cl s
105 -0.282908 1 Dy gxxyy 113 0.245848 1 Dy gyyyz
Vector 82 Occ=0.000000D+00 E= 1.493008D+00
MO Center= -3.5D-01, -5.7D-04, 4.1D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.552357 1 Dy gxxyz 107 -2.110124 1 Dy gxxzz
105 1.998211 1 Dy gxxyy 110 1.865467 1 Dy gxyzz
109 1.183389 1 Dy gxyyz 115 -0.893513 1 Dy gyzzz
113 -0.807817 1 Dy gyyyz 108 -0.565274 1 Dy gxyyy
111 -0.455710 1 Dy gxzzz 112 -0.426647 1 Dy gyyyy
Vector 83 Occ=0.000000D+00 E= 1.494812D+00
MO Center= -3.5D-01, -1.7D-04, 1.3D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.316145 1 Dy gxxyz 105 -2.419560 1 Dy gxxyy
107 2.391450 1 Dy gxxzz 109 -0.851390 1 Dy gxyyz
113 -0.818849 1 Dy gyyyz 115 -0.776202 1 Dy gyzzz
110 0.654758 1 Dy gxyzz 116 -0.459576 1 Dy gzzzz
112 0.428526 1 Dy gyyyy 111 0.310773 1 Dy gxzzz
Vector 84 Occ=0.000000D+00 E= 1.499137D+00
MO Center= 1.0D+00, 1.5D-04, -1.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.443633 1 Dy s 122 -10.038237 2 Cl s
50 -6.753449 1 Dy dxx 53 -4.170859 1 Dy dyy
55 -4.171520 1 Dy dzz 23 3.641179 1 Dy px
59 -3.629670 1 Dy dyy 61 -3.629689 1 Dy dzz
151 3.375188 2 Cl dyy 153 3.375437 2 Cl dzz
Vector 85 Occ=0.000000D+00 E= 1.541846D+00
MO Center= -1.3D-01, -7.0D-06, 7.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.729042 1 Dy py 110 -2.970348 1 Dy gxyzz
108 -2.950801 1 Dy gxyyy 103 2.002966 1 Dy gxxxy
88 -1.650003 1 Dy fyyy 90 -1.649569 1 Dy fyzz
98 -1.635815 1 Dy fyyy 100 -1.636188 1 Dy fyzz
51 1.546414 1 Dy dxy 93 -1.396962 1 Dy fxxy
Vector 86 Occ=0.000000D+00 E= 1.541947D+00
MO Center= -1.2D-01, -2.0D-04, 1.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.679261 1 Dy pz 109 -2.965951 1 Dy gxyyz
111 -2.956586 1 Dy gxzzz 104 2.005472 1 Dy gxxxz
89 -1.629313 1 Dy fyyz 91 -1.629436 1 Dy fzzz
99 -1.614908 1 Dy fyyz 101 -1.614789 1 Dy fzzz
52 1.548096 1 Dy dxz 94 -1.375062 1 Dy fxxz
Vector 87 Occ=0.000000D+00 E= 1.573504D+00
MO Center= -5.9D-01, -3.0D-03, 2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 26.969174 1 Dy s 50 -12.984838 1 Dy dxx
23 -11.634319 1 Dy px 53 -10.911104 1 Dy dyy
55 -10.902228 1 Dy dzz 105 8.636753 1 Dy gxxyy
107 8.629838 1 Dy gxxzz 56 -7.632567 1 Dy dxx
59 -7.410550 1 Dy dyy 61 -7.411033 1 Dy dzz
Vector 88 Occ=0.000000D+00 E= 1.594608D+00
MO Center= -3.6D-01, -7.9D-03, -3.7D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.373279 1 Dy py 25 6.478926 1 Dy pz
93 -4.852692 1 Dy fxxy 83 -4.801375 1 Dy fxxy
98 -4.773231 1 Dy fyyy 100 -4.774227 1 Dy fyzz
88 -4.699149 1 Dy fyyy 90 -4.697524 1 Dy fyzz
94 -2.764630 1 Dy fxxz 84 -2.735020 1 Dy fxxz
Vector 89 Occ=0.000000D+00 E= 1.595641D+00
MO Center= -3.7D-01, 1.1D-02, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.379961 1 Dy pz 24 -6.498553 1 Dy py
94 -4.852973 1 Dy fxxz 84 -4.804662 1 Dy fxxz
99 -4.776322 1 Dy fyyz 101 -4.775187 1 Dy fzzz
89 -4.701724 1 Dy fyyz 91 -4.703570 1 Dy fzzz
93 2.771058 1 Dy fxxy 83 2.743874 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.678554D+00
MO Center= 4.8D-01, -4.6D-04, 1.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 48.284682 1 Dy s 53 -19.221261 1 Dy dyy
55 -19.212077 1 Dy dzz 50 -19.100254 1 Dy dxx
114 13.395127 1 Dy gyyzz 59 -12.798193 1 Dy dyy
61 -12.798693 1 Dy dzz 56 -12.704938 1 Dy dxx
105 11.069838 1 Dy gxxyy 107 11.062442 1 Dy gxxzz
Vector 91 Occ=0.000000D+00 E= 1.920387D+00
MO Center= 3.8D-01, -7.7D-05, 2.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 33.189022 1 Dy s 50 -16.638994 1 Dy dxx
53 -12.813885 1 Dy dyy 55 -12.782014 1 Dy dzz
105 10.965474 1 Dy gxxyy 107 10.944529 1 Dy gxxzz
59 -8.759047 1 Dy dyy 61 -8.760624 1 Dy dzz
114 8.103303 1 Dy gyyzz 56 -8.008654 1 Dy dxx
Vector 92 Occ=0.000000D+00 E= 2.110682D+00
MO Center= 1.7D+00, -2.5D-04, -2.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.219234 1 Dy dxy 137 -1.972412 2 Cl py
108 -1.935228 1 Dy gxyyy 110 -1.934854 1 Dy gxyzz
134 1.801308 2 Cl py 140 1.255094 2 Cl py
83 1.000695 1 Dy fxxy 103 -0.747586 1 Dy gxxxy
124 -0.701139 2 Cl py 24 -0.677414 1 Dy py
Vector 93 Occ=0.000000D+00 E= 2.110732D+00
MO Center= 1.7D+00, 5.5D-04, -2.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.213291 1 Dy dxz 138 -1.972996 2 Cl pz
109 -1.930718 1 Dy gxyyz 111 -1.931650 1 Dy gxzzz
135 1.801796 2 Cl pz 141 1.255230 2 Cl pz
84 0.997290 1 Dy fxxz 104 -0.743279 1 Dy gxxxz
125 -0.701319 2 Cl pz 25 -0.677925 1 Dy pz
Vector 94 Occ=0.000000D+00 E= 2.134451D+00
MO Center= 8.3D-01, -8.4D-04, 5.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.543516 1 Dy fxyz 96 -1.190374 1 Dy fxyz
85 1.139074 1 Dy fxyy 87 -1.138327 1 Dy fxzz
146 1.029974 2 Cl dyz 54 0.936095 1 Dy dyz
66 -0.804926 1 Dy fxyz 113 -0.732248 1 Dy gyyyz
115 -0.732610 1 Dy gyzzz 152 -0.622017 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.140081D+00
MO Center= 9.5D-01, 7.5D-05, 4.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.133030 1 Dy fxyz 85 -1.190322 1 Dy fxyy
87 1.191038 1 Dy fxzz 96 -0.975481 1 Dy fxyz
146 0.969740 2 Cl dyz 54 0.842711 1 Dy dyz
66 -0.679656 1 Dy fxyz 113 -0.663873 1 Dy gyyyz
115 -0.663817 1 Dy gyzzz 152 -0.592060 2 Cl dyz
Vector 96 Occ=0.000000D+00 E= 2.176395D+00
MO Center= -4.0D-01, 2.5D-04, -4.3D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.117147 1 Dy fyyz 99 -1.654710 1 Dy fyyz
91 -1.035350 1 Dy fzzz 69 -0.964644 1 Dy fyyz
79 -0.555835 1 Dy fyyz 101 0.545493 1 Dy fzzz
71 0.319310 1 Dy fzzz 51 -0.228459 1 Dy dxy
81 0.183603 1 Dy fzzz 103 0.158303 1 Dy gxxxy
Vector 97 Occ=0.000000D+00 E= 2.178312D+00
MO Center= -4.0D-01, 1.1D-04, -1.9D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.110519 1 Dy fyzz 100 -1.648457 1 Dy fyzz
88 -1.044038 1 Dy fyyy 70 -0.962644 1 Dy fyzz
80 -0.555890 1 Dy fyzz 98 0.551552 1 Dy fyyy
68 0.322717 1 Dy fyyy 50 -0.293260 1 Dy dxx
114 -0.238898 1 Dy gyyzz 102 0.201919 1 Dy gxxxx
Vector 98 Occ=0.000000D+00 E= 2.203473D+00
MO Center= -3.9D-01, 3.1D-04, -6.0D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.961807 1 Dy dyz 106 -12.298338 1 Dy gxxyz
113 -12.261606 1 Dy gyyyz 115 -12.260747 1 Dy gyzzz
53 8.140009 1 Dy dyy 55 -8.154294 1 Dy dzz
107 5.705132 1 Dy gxxzz 112 -5.587059 1 Dy gyyyy
116 5.535750 1 Dy gzzzz 105 -5.451985 1 Dy gxxyy
Vector 99 Occ=0.000000D+00 E= 2.209353D+00
MO Center= -1.7D-01, -2.9D-03, 7.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 13.899784 1 Dy dyz 106 -9.515282 1 Dy gxxyz
113 -9.493576 1 Dy gyyyz 115 -9.492775 1 Dy gyzzz
55 7.638815 1 Dy dzz 53 -7.597714 1 Dy dyy
105 5.286223 1 Dy gxxyy 116 -5.229414 1 Dy gzzzz
112 5.175739 1 Dy gyyyy 107 -5.149349 1 Dy gxxzz
Vector 100 Occ=0.000000D+00 E= 2.209597D+00
MO Center= 2.0D-01, 4.1D-03, -8.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.253477 1 Dy dyz 51 -7.338497 1 Dy dxy
106 -5.670713 1 Dy gxxyz 113 -5.632544 1 Dy gyyyz
115 -5.633301 1 Dy gyzzz 108 4.899927 1 Dy gxyyy
110 4.899773 1 Dy gxyzz 103 4.819026 1 Dy gxxxy
53 -4.769892 1 Dy dyy 55 4.735879 1 Dy dzz
Vector 101 Occ=0.000000D+00 E= 2.210176D+00
MO Center= 4.1D-01, -1.4D-03, -7.6D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.501374 1 Dy dxz 109 -5.678769 1 Dy gxyyz
111 -5.678870 1 Dy gxzzz 104 -5.579644 1 Dy gxxxz
51 -3.441023 1 Dy dxy 108 2.298592 1 Dy gxyyy
110 2.298941 1 Dy gxyzz 103 2.258407 1 Dy gxxxy
84 2.140883 1 Dy fxxz 54 -2.112141 1 Dy dyz
Vector 102 Occ=0.000000D+00 E= 2.244329D+00
MO Center= 6.6D-01, -1.2D-04, -2.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.810058 1 Dy fxyz 96 -1.675953 1 Dy fxyz
50 -1.472204 1 Dy dxx 85 1.274388 1 Dy fxyy
87 -1.218011 1 Dy fxzz 107 1.033760 1 Dy gxxzz
95 -0.978517 1 Dy fxyy 146 -0.969894 2 Cl dyz
9 0.874897 1 Dy s 102 0.875173 1 Dy gxxxx
Vector 103 Occ=0.000000D+00 E= 2.246937D+00
MO Center= 1.8D-01, -3.0D-04, -1.6D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.947973 1 Dy dxx 9 -7.702385 1 Dy s
102 -7.685160 1 Dy gxxxx 105 -5.730664 1 Dy gxxyy
107 -5.564858 1 Dy gxxzz 114 5.149536 1 Dy gyyzz
122 3.775644 2 Cl s 55 -2.739316 1 Dy dzz
116 2.621246 1 Dy gzzzz 53 -2.586831 1 Dy dyy
Vector 104 Occ=0.000000D+00 E= 2.251358D+00
MO Center= 5.4D-01, 1.3D-05, -2.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.646451 1 Dy fxyz 96 -1.556482 1 Dy fxyz
85 -1.487029 1 Dy fxyy 87 1.475599 1 Dy fxzz
95 0.927690 1 Dy fxyy 97 -0.814754 1 Dy fxzz
146 -0.815450 2 Cl dyz 66 -0.804973 1 Dy fxyz
106 -0.688302 1 Dy gxxyz 52 0.664072 1 Dy dxz
Vector 105 Occ=0.000000D+00 E= 2.270298D+00
MO Center= -1.8D-01, -9.3D-05, 1.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.117860 1 Dy dxy 108 -17.032501 1 Dy gxyyy
110 -17.032197 1 Dy gxyzz 103 -16.910660 1 Dy gxxxy
45 -4.279287 1 Dy dxy 57 -1.364859 1 Dy dxy
39 0.983481 1 Dy dxy 33 -0.713263 1 Dy dxy
52 0.709992 1 Dy dxz 143 0.560155 2 Cl dxy
Vector 106 Occ=0.000000D+00 E= 2.270546D+00
MO Center= -1.7D-01, -5.3D-06, 1.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 25.090730 1 Dy dxz 109 -17.014657 1 Dy gxyyz
111 -17.014006 1 Dy gxzzz 104 -16.893815 1 Dy gxxxz
46 -4.273195 1 Dy dxz 58 -1.363511 1 Dy dxz
40 0.981762 1 Dy dxz 34 -0.712723 1 Dy dxz
51 -0.689944 1 Dy dxy 144 0.561215 2 Cl dxz
Vector 107 Occ=0.000000D+00 E= 2.329649D+00
MO Center= 7.9D-01, -3.1D-05, 9.5D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 16.063239 1 Dy dxx 9 -10.492897 1 Dy s
102 -9.133852 1 Dy gxxxx 105 -5.869560 1 Dy gxxyy
114 5.892136 1 Dy gyyzz 107 -5.847698 1 Dy gxxzz
122 -4.383218 2 Cl s 8 -3.227083 1 Dy s
59 3.096138 1 Dy dyy 61 3.097470 1 Dy dzz
Vector 108 Occ=0.000000D+00 E= 2.449072D+00
MO Center= 9.7D-01, -2.1D-04, 3.6D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.006762 1 Dy dxy 108 -5.153032 1 Dy gxyyy
110 -5.153345 1 Dy gxyzz 103 -3.427768 1 Dy gxxxy
52 2.428367 1 Dy dxz 93 2.042418 1 Dy fxxy
83 -1.873865 1 Dy fxxy 109 -1.784648 1 Dy gxyyz
111 -1.786296 1 Dy gxzzz 45 -1.559017 1 Dy dxy
Vector 109 Occ=0.000000D+00 E= 2.449434D+00
MO Center= 9.6D-01, 3.4D-04, -4.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.004353 1 Dy dxz 109 -5.151700 1 Dy gxyyz
111 -5.151367 1 Dy gxzzz 104 -3.427095 1 Dy gxxxz
51 -2.425148 1 Dy dxy 94 2.045381 1 Dy fxxz
84 -1.878973 1 Dy fxxz 108 1.783940 1 Dy gxyyy
110 1.782833 1 Dy gxyzz 46 -1.558221 1 Dy dxz
Vector 110 Occ=0.000000D+00 E= 2.587329D+00
MO Center= 7.5D-01, -8.1D-05, 5.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -9.490041 1 Dy dxx 9 8.808169 1 Dy s
102 5.112828 1 Dy gxxxx 105 4.947101 1 Dy gxxyy
107 4.945201 1 Dy gxxzz 23 3.034215 1 Dy px
85 -2.871976 1 Dy fxyy 87 -2.874722 1 Dy fxzz
59 -2.417229 1 Dy dyy 61 -2.417326 1 Dy dzz
Vector 111 Occ=0.000000D+00 E= 3.233350D+00
MO Center= 6.5D-01, 2.9D-05, -1.5D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 15.664389 1 Dy dxx 114 13.998340 1 Dy gyyzz
53 -10.635598 1 Dy dyy 55 -10.633083 1 Dy dzz
9 9.252777 1 Dy s 8 -8.187707 1 Dy s
102 -7.780716 1 Dy gxxxx 112 6.999863 1 Dy gyyyy
116 6.998039 1 Dy gzzzz 92 4.142867 1 Dy fxxx
Vector 112 Occ=0.000000D+00 E= 3.626795D+00
MO Center= -7.4D-01, -1.1D-04, 1.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 32.143635 1 Dy s 50 -27.863575 1 Dy dxx
105 23.451134 1 Dy gxxyy 107 23.448499 1 Dy gxxzz
53 -15.709747 1 Dy dyy 55 -15.706169 1 Dy dzz
114 15.460793 1 Dy gyyzz 102 14.785991 1 Dy gxxxx
59 -8.382076 1 Dy dyy 61 -8.382193 1 Dy dzz
Vector 113 Occ=0.000000D+00 E= 3.920345D+00
MO Center= -4.0D-01, -2.4D-03, -1.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.596852 1 Dy py 21 13.426345 1 Dy py
83 -11.632890 1 Dy fxxy 88 -11.648002 1 Dy fyyy
90 -11.645276 1 Dy fyzz 25 9.016167 1 Dy pz
22 8.293158 1 Dy pz 84 -7.185197 1 Dy fxxz
89 -7.200716 1 Dy fyyz 91 -7.192222 1 Dy fzzz
Vector 114 Occ=0.000000D+00 E= 3.922119D+00
MO Center= -4.0D-01, 3.4D-03, -5.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.586885 1 Dy pz 22 13.427850 1 Dy pz
84 -11.631191 1 Dy fxxz 89 -11.641043 1 Dy fyyz
91 -11.644289 1 Dy fzzz 24 -9.017208 1 Dy py
21 -8.300740 1 Dy py 83 7.190263 1 Dy fxxy
88 7.196727 1 Dy fyyy 90 7.200373 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.981688D+00
MO Center= 9.9D-02, -9.8D-04, 5.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.670355 1 Dy px 20 14.587958 1 Dy px
85 -13.425735 1 Dy fxyy 87 -13.424822 1 Dy fxzz
82 -13.166688 1 Dy fxxx 9 12.874639 1 Dy s
50 -11.323560 1 Dy dxx 105 8.019734 1 Dy gxxyy
107 8.019150 1 Dy gxxzz 92 -6.440193 1 Dy fxxx
Vector 116 Occ=0.000000D+00 E= 4.345365D+00
MO Center= 1.8D+00, -1.5D-05, 1.0D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.021771 2 Cl s 121 6.834729 2 Cl s
23 -5.587179 1 Dy px 20 -4.450050 1 Dy px
82 4.175104 1 Dy fxxx 148 -4.135162 2 Cl dxx
85 4.024972 1 Dy fxyy 87 4.024666 1 Dy fxzz
151 -4.026970 2 Cl dyy 153 -4.026969 2 Cl dzz
Vector 117 Occ=0.000000D+00 E= 6.996767D+00
MO Center= -4.0D-01, -1.5D-05, -7.8D-05, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.734382 1 Dy fyyz 89 -2.590486 1 Dy fyyz
69 -1.979997 1 Dy fyyz 81 -1.219592 1 Dy fzzz
91 0.872901 1 Dy fzzz 99 0.838934 1 Dy fyyz
71 0.649859 1 Dy fzzz 77 0.319226 1 Dy fxzz
75 -0.314323 1 Dy fxyy 101 -0.268696 1 Dy fzzz
Vector 118 Occ=0.000000D+00 E= 7.000550D+00
MO Center= -4.0D-01, 1.4D-04, -2.3D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.647391 1 Dy fyzz 90 -2.544242 1 Dy fyzz
70 -1.936535 1 Dy fyzz 78 -1.237660 1 Dy fyyy
76 -0.978302 1 Dy fxyz 88 0.870073 1 Dy fyyy
100 0.815150 1 Dy fyzz 86 0.686685 1 Dy fxyz
68 0.657558 1 Dy fyyy 66 0.518406 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.010144D+00
MO Center= -4.0D-01, -1.1D-04, 1.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.453483 1 Dy fxyz 86 -3.124226 1 Dy fxyz
66 -2.361772 1 Dy fxyz 75 2.032106 1 Dy fxyy
77 -1.938662 1 Dy fxzz 85 -1.418473 1 Dy fxyy
87 1.367115 1 Dy fxzz 65 -1.075646 1 Dy fxyy
67 1.030141 1 Dy fxzz 96 1.013186 1 Dy fxyz
Vector 120 Occ=0.000000D+00 E= 7.034752D+00
MO Center= -4.0D-01, -4.5D-05, 4.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.046730 1 Dy fxyz 86 -2.834117 1 Dy fxyz
77 2.265806 1 Dy fxzz 75 -2.253270 1 Dy fxyy
66 -2.150250 1 Dy fxyz 85 1.580856 1 Dy fxyy
87 -1.584062 1 Dy fxzz 65 1.197749 1 Dy fxyy
67 -1.203491 1 Dy fxzz 96 0.918518 1 Dy fxyz
Vector 121 Occ=0.000000D+00 E= 7.068584D+00
MO Center= -4.2D-01, 7.9D-04, -9.8D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.553620 1 Dy fxxy 83 -2.657925 1 Dy fxxy
63 -1.874273 1 Dy fxxy 74 1.502504 1 Dy fxxz
84 -1.132653 1 Dy fxxz 93 0.987995 1 Dy fxxy
80 -0.923361 1 Dy fyzz 78 -0.905155 1 Dy fyyy
51 0.836295 1 Dy dxy 64 -0.793398 1 Dy fxxz
Vector 122 Occ=0.000000D+00 E= 7.071361D+00
MO Center= -4.3D-01, -1.3D-03, 2.5D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.552492 1 Dy fxxz 84 -2.642892 1 Dy fxxz
64 -1.872764 1 Dy fxxz 73 -1.518092 1 Dy fxxy
83 1.120144 1 Dy fxxy 94 0.989328 1 Dy fxxz
79 -0.941301 1 Dy fyyz 81 -0.894701 1 Dy fzzz
52 0.850448 1 Dy dxz 63 0.799309 1 Dy fxxy
Vector 123 Occ=0.000000D+00 E= 7.111737D+00
MO Center= -4.0D-01, 4.4D-04, 6.4D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.627669 1 Dy dyz 42 -3.106717 1 Dy dyz
106 -2.874881 1 Dy gxxyz 113 -2.875835 1 Dy gyyyz
115 -2.875835 1 Dy gyzzz 53 1.646026 1 Dy dyy
55 -1.621886 1 Dy dzz 48 1.591413 1 Dy dyz
36 1.531471 1 Dy dyz 41 -1.468465 1 Dy dyy
Vector 124 Occ=0.000000D+00 E= 7.132584D+00
MO Center= -4.0D-01, -3.6D-03, -4.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.185694 1 Dy dyz 42 -2.738951 1 Dy dyz
106 -2.525464 1 Dy gxxyz 113 -2.526353 1 Dy gyyyz
115 -2.526331 1 Dy gyzzz 55 1.942673 1 Dy dzz
53 -1.685310 1 Dy dyy 43 -1.633104 1 Dy dzz
116 -1.542496 1 Dy gzzzz 41 1.486113 1 Dy dyy
Vector 125 Occ=0.000000D+00 E= 7.138115D+00
MO Center= -4.9D-01, -4.3D-02, -7.6D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.217169 1 Dy dxz 40 -2.009027 1 Dy dxz
104 -1.790753 1 Dy gxxxz 109 -1.768674 1 Dy gxyyz
111 -1.768627 1 Dy gxzzz 77 1.618083 1 Dy fxzz
75 1.608924 1 Dy fxyy 114 -1.478275 1 Dy gyyzz
51 1.417744 1 Dy dxy 87 -1.364532 1 Dy fxzz
Vector 126 Occ=0.000000D+00 E= 7.139773D+00
MO Center= -4.1D-01, 7.1D-02, 7.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.247233 1 Dy dxy 39 -3.809846 1 Dy dxy
103 -3.415682 1 Dy gxxxy 108 -3.386632 1 Dy gxyyy
110 -3.386946 1 Dy gxyzz 45 1.989401 1 Dy dxy
33 1.876150 1 Dy dxy 55 -0.960488 1 Dy dzz
75 -0.854555 1 Dy fxyy 77 -0.857787 1 Dy fxzz
Vector 127 Occ=0.000000D+00 E= 7.142786D+00
MO Center= -4.2D-01, -2.5D-02, 7.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.068022 1 Dy dxz 40 -3.638530 1 Dy dxz
104 -3.266915 1 Dy gxxxz 109 -3.243553 1 Dy gxyyz
111 -3.243592 1 Dy gxzzz 46 1.897111 1 Dy dxz
34 1.792274 1 Dy dxz 51 -1.377736 1 Dy dxy
39 1.233934 1 Dy dxy 103 1.107010 1 Dy gxxxy
Vector 128 Occ=0.000000D+00 E= 7.281914D+00
MO Center= -3.9D-01, -7.6D-05, 3.4D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.957731 1 Dy s 9 -11.837851 1 Dy s
105 -9.718301 1 Dy gxxyy 107 -9.696815 1 Dy gxxzz
114 -9.293585 1 Dy gyyzz 50 7.291422 1 Dy dxx
53 6.888191 1 Dy dyy 55 6.861200 1 Dy dzz
6 -5.847463 1 Dy s 102 -5.352694 1 Dy gxxxx
Vector 129 Occ=0.000000D+00 E= 7.380113D+00
MO Center= -2.5D-01, -1.7D-04, -8.4D-04, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 7.321247 1 Dy dxx 105 -6.543948 1 Dy gxxyy
107 -6.552805 1 Dy gxxzz 9 -6.145139 1 Dy s
114 -4.457125 1 Dy gyyzz 8 4.153218 1 Dy s
44 -3.710886 1 Dy dxx 102 -3.574591 1 Dy gxxxx
53 3.556449 1 Dy dyy 55 3.567532 1 Dy dzz
Vector 130 Occ=0.000000D+00 E= 8.288200D+00
MO Center= -6.2D-01, -1.7D-04, 2.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.163927 1 Dy s 9 -16.631109 1 Dy s
105 -15.254826 1 Dy gxxyy 107 -15.252621 1 Dy gxxzz
6 -14.377656 1 Dy s 114 -13.917756 1 Dy gyyzz
50 12.167058 1 Dy dxx 53 9.989655 1 Dy dyy
55 9.986924 1 Dy dzz 20 8.944145 1 Dy px
Vector 131 Occ=0.000000D+00 E= 8.463183D+00
MO Center= -4.0D-01, -3.2D-03, -2.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.757505 1 Dy py 22 19.815944 1 Dy pz
83 -17.270591 1 Dy fxxy 88 -17.289718 1 Dy fyyy
90 -17.285292 1 Dy fyzz 18 -11.962256 1 Dy py
24 11.875082 1 Dy py 84 -10.776140 1 Dy fxxz
89 -10.797680 1 Dy fyyz 91 -10.784466 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.466144D+00
MO Center= -4.0D-01, 4.6D-03, -7.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.738388 1 Dy pz 21 -19.822695 1 Dy py
84 -17.261261 1 Dy fxxz 89 -17.271771 1 Dy fyyz
91 -17.276950 1 Dy fzzz 19 -11.951269 1 Dy pz
25 11.864397 1 Dy pz 83 10.781056 1 Dy fxxy
88 10.788184 1 Dy fyyy 90 10.794266 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.556463D+00
MO Center= -1.8D-01, -1.2D-03, 7.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.830471 1 Dy px 82 -20.457698 1 Dy fxxx
85 -20.528378 1 Dy fxyy 87 -20.526985 1 Dy fxzz
23 14.934232 1 Dy px 17 -14.056681 1 Dy px
9 7.312504 1 Dy s 50 -5.888699 1 Dy dxx
105 5.753874 1 Dy gxxyy 107 5.753422 1 Dy gxxzz
Vector 134 Occ=0.000000D+00 E= 1.412984D+01
MO Center= 1.9D+00, -1.2D-07, 4.2D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.970976 2 Cl s 122 4.531557 2 Cl s
119 -3.141534 2 Cl s 142 -2.592481 2 Cl dxx
145 -2.588882 2 Cl dyy 147 -2.588882 2 Cl dzz
151 -1.905899 2 Cl dyy 153 -1.905899 2 Cl dzz
148 -1.890196 2 Cl dxx 120 1.368152 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.739523D+01
MO Center= -4.0D-01, 1.1D-03, 7.2D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.942424 1 Dy py 22 20.563021 1 Dy pz
83 -15.150573 1 Dy fxxy 88 -15.153368 1 Dy fyyy
90 -15.153556 1 Dy fyzz 73 -11.769730 1 Dy fxxy
78 -11.768730 1 Dy fyyy 80 -11.768503 1 Dy fyzz
84 -9.753222 1 Dy fxxz 89 -9.754570 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.740057D+01
MO Center= -4.0D-01, -1.8D-03, 2.8D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.800886 1 Dy pz 21 -20.584429 1 Dy py
84 -15.083056 1 Dy fxxz 89 -15.086291 1 Dy fyyz
91 -15.086051 1 Dy fzzz 74 -11.719400 1 Dy fxxz
79 -11.717845 1 Dy fyyz 81 -11.718138 1 Dy fzzz
83 9.763130 1 Dy fxxy 88 9.765151 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.746141D+01
MO Center= -4.4D-01, 7.3D-04, -3.7D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.429479 1 Dy px 82 -18.446871 1 Dy fxxx
85 -18.445011 1 Dy fxyy 87 -18.445116 1 Dy fxzz
72 -14.025748 1 Dy fxxx 75 -14.026996 1 Dy fxyy
77 -14.026861 1 Dy fxzz 23 10.023309 1 Dy px
14 4.497596 1 Dy px 17 3.838739 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.849658D+01
MO Center= -3.8D-01, -5.3D-05, 2.5D-04, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.231723 1 Dy s 8 -22.487195 1 Dy s
5 -21.328872 1 Dy s 9 15.272404 1 Dy s
105 13.681561 1 Dy gxxyy 107 13.681639 1 Dy gxxzz
114 12.599914 1 Dy gyyzz 50 -10.455581 1 Dy dxx
38 -10.378762 1 Dy dxx 41 -10.268486 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.568733D+01
MO Center= 1.9D+00, -2.2D-06, 2.4D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -2.471869 2 Cl pz 125 -2.449058 2 Cl pz
127 2.401400 2 Cl py 124 2.379240 2 Cl py
135 1.745271 2 Cl pz 134 -1.695518 2 Cl py
138 -0.918519 2 Cl pz 137 0.892335 2 Cl py
141 0.445205 2 Cl pz 140 -0.432514 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.568737D+01
MO Center= 1.9D+00, 1.1D-06, 1.2D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.471869 2 Cl py 124 2.449059 2 Cl py
128 2.401400 2 Cl pz 125 2.379241 2 Cl pz
134 -1.745274 2 Cl py 135 -1.695519 2 Cl pz
137 0.918523 2 Cl py 138 0.892336 2 Cl pz
140 -0.445207 2 Cl py 141 -0.432514 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.697404D+01
MO Center= 1.9D+00, 5.7D-07, -1.4D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.609407 1 Dy s 123 3.569920 2 Cl px
126 3.560833 2 Cl px 50 3.161954 1 Dy dxx
133 -2.786683 2 Cl px 53 -2.163279 1 Dy dyy
55 -2.163282 1 Dy dzz 114 2.087966 1 Dy gyyzz
136 2.032619 2 Cl px 20 -1.883764 1 Dy px
Vector 142 Occ=0.000000D+00 E= 4.821205D+01
MO Center= -4.0D-01, 7.1D-05, 4.6D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 20.912243 1 Dy py 18 15.960986 1 Dy py
73 -13.984567 1 Dy fxxy 78 -13.983837 1 Dy fyyy
80 -13.983761 1 Dy fyzz 22 13.180328 1 Dy pz
19 10.059705 1 Dy pz 83 -9.726012 1 Dy fxxy
88 -9.727911 1 Dy fyyy 90 -9.727956 1 Dy fyzz
Vector 143 Occ=0.000000D+00 E= 4.821799D+01
MO Center= -4.0D-01, -1.2D-04, 1.9D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.859841 1 Dy pz 19 15.922237 1 Dy pz
74 -13.950147 1 Dy fxxz 79 -13.949286 1 Dy fyyz
81 -13.949374 1 Dy fzzz 21 -13.188494 1 Dy py
18 -10.066730 1 Dy py 84 -9.701588 1 Dy fxxz
89 -9.703562 1 Dy fyyz 91 -9.703510 1 Dy fzzz
Vector 144 Occ=0.000000D+00 E= 4.830106D+01
MO Center= -4.0D-01, 4.5D-05, -2.3D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.197685 1 Dy px 17 18.713025 1 Dy px
72 -16.631218 1 Dy fxxx 75 -16.629677 1 Dy fxyy
77 -16.629658 1 Dy fxzz 82 -11.868155 1 Dy fxxx
85 -11.874499 1 Dy fxyy 87 -11.874512 1 Dy fxzz
62 -9.621485 1 Dy fxxx 65 -9.621804 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.190982D+01
MO Center= -4.2D-01, 5.4D-07, -9.6D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.409745 1 Dy s 32 -33.365072 1 Dy dxx
35 -33.382245 1 Dy dyy 37 -33.382235 1 Dy dzz
4 -22.355776 1 Dy s 8 -20.545957 1 Dy s
38 -15.943364 1 Dy dxx 41 -15.850133 1 Dy dyy
43 -15.850148 1 Dy dzz 9 14.870045 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.223647D+02
MO Center= -4.0D-01, -4.7D-05, -2.2D-04, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.305191 1 Dy px 62 14.334419 1 Dy fxxx
65 14.334409 1 Dy fxyy 67 14.334402 1 Dy fxzz
16 -11.879001 1 Dy pz 64 -9.841472 1 Dy fxxz
69 -9.841458 1 Dy fyyz 71 -9.841467 1 Dy fzzz
17 -8.432007 1 Dy px 19 5.785145 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.223682D+02
MO Center= -4.0D-01, 1.3D-04, 3.1D-05, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.646418 1 Dy py 63 16.276565 1 Dy fxxy
68 16.276503 1 Dy fyyy 70 16.276506 1 Dy fyzz
18 -9.567649 1 Dy py 14 6.197088 1 Dy px
73 5.716762 1 Dy fxxy 78 5.716887 1 Dy fyyy
80 5.716884 1 Dy fyzz 62 5.133216 1 Dy fxxx
Vector 148 Occ=0.000000D+00 E= 1.223743D+02
MO Center= -4.0D-01, -8.3D-05, 1.9D-04, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.830960 1 Dy pz 64 13.943938 1 Dy fxxz
69 13.943881 1 Dy fyyz 71 13.943874 1 Dy fzzz
14 10.452444 1 Dy px 62 8.657987 1 Dy fxxx
65 8.657974 1 Dy fxyy 67 8.657999 1 Dy fxzz
19 -8.196129 1 Dy pz 15 -7.394784 1 Dy py
Vector 149 Occ=0.000000D+00 E= 1.237838D+02
MO Center= -4.1D-01, 1.4D-06, -3.5D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.468832 1 Dy s 4 -48.841736 1 Dy s
32 -48.119436 1 Dy dxx 35 -48.132891 1 Dy dyy
37 -48.132896 1 Dy dzz 3 35.014901 1 Dy s
5 20.034419 1 Dy s 8 -17.983355 1 Dy s
2 -17.503421 1 Dy s 38 -16.503972 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209091D+02
MO Center= 1.9D+00, 3.9D-09, -1.3D-08, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978760 2 Cl s 119 -1.764869 2 Cl s
117 -1.555224 2 Cl s 121 1.114554 2 Cl s
122 1.018956 2 Cl s 120 0.786526 2 Cl s
142 -0.614265 2 Cl dxx 145 -0.613706 2 Cl dyy
147 -0.613706 2 Cl dzz 148 -0.423727 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.767085D+02
MO Center= -4.0D-01, 7.3D-08, -3.1D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.286124 1 Dy s 4 -27.562474 1 Dy s
3 27.420917 1 Dy s 32 -20.938753 1 Dy dxx
35 -20.942727 1 Dy dyy 37 -20.942726 1 Dy dzz
2 -14.209083 1 Dy s 5 13.869987 1 Dy s
38 -5.934754 1 Dy dxx 41 -5.912661 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.091444D+02
MO Center= -4.0D-01, 3.1D-09, -2.1D-08, r^2= 9.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.358172 1 Dy s 3 20.165335 1 Dy s
4 -15.599163 1 Dy s 2 -13.077425 1 Dy s
32 -9.765858 1 Dy dxx 35 -9.766884 1 Dy dyy
37 -9.766884 1 Dy dzz 5 8.519438 1 Dy s
7 -2.481688 1 Dy s 38 -2.232595 1 Dy dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017332D+02
MO Center= 1.9D+00, -2.1D-09, 4.8D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653934 2 Cl s 117 0.411634 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.503316D+01
MO Center= -4.0D-01, -3.6D-06, 4.7D-06, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.066318 1 Dy s 5 -0.975701 1 Dy s
3 -0.568661 1 Dy s 6 -0.406748 1 Dy s
2 0.116175 1 Dy s 1 -0.040604 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.076691D+01
MO Center= -4.0D-01, 1.6D-05, -1.8D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.566878 1 Dy py 16 0.420911 1 Dy pz
12 0.247832 1 Dy py 13 0.184026 1 Dy pz
14 -0.105888 1 Dy px 11 -0.046310 1 Dy px
21 -0.041044 1 Dy py 22 -0.030492 1 Dy pz
Vector 4 Occ=1.000000D+00 E=-1.076367D+01
MO Center= -4.0D-01, -2.5D-05, 5.5D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.513575 1 Dy pz 15 -0.428166 1 Dy py
14 -0.250578 1 Dy px 13 0.224459 1 Dy pz
12 -0.187127 1 Dy py 11 -0.109576 1 Dy px
22 -0.037088 1 Dy pz 21 0.030911 1 Dy py
Vector 5 Occ=1.000000D+00 E=-1.075336D+01
MO Center= -4.0D-01, 8.3D-06, -4.1D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.660451 1 Dy px 11 0.288511 1 Dy px
16 0.262619 1 Dy pz 13 0.114665 1 Dy pz
15 -0.071637 1 Dy py 20 -0.048477 1 Dy px
12 -0.031268 1 Dy py
Vector 6 Occ=1.000000D+00 E=-9.647946D+00
MO Center= 1.9D+00, -9.6D-07, 1.9D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612455 2 Cl s 119 0.500745 2 Cl s
118 -0.327282 2 Cl s 117 -0.121773 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.406731D+00
MO Center= 1.9D+00, 1.3D-06, 2.3D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.233702 2 Cl px 126 0.333569 2 Cl px
133 0.052450 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.405308D+00
MO Center= 1.9D+00, 1.8D-06, -1.6D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.916856 2 Cl py 125 -0.825633 2 Cl pz
127 0.247862 2 Cl py 128 -0.223201 2 Cl pz
134 0.038976 2 Cl py 135 -0.035098 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.405297D+00
MO Center= 1.9D+00, -2.2D-06, -2.4D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.916838 2 Cl pz 124 0.825627 2 Cl py
128 0.247857 2 Cl pz 127 0.223199 2 Cl py
135 0.038974 2 Cl pz 134 0.035097 2 Cl py
Vector 10 Occ=1.000000D+00 E=-5.666970D+00
MO Center= -4.0D-01, -1.7D-06, 7.1D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.725335 1 Dy dyz 33 -0.585360 1 Dy dxy
34 -0.457493 1 Dy dxz 37 0.401175 1 Dy dzz
35 -0.388270 1 Dy dyy 42 0.271393 1 Dy dyz
39 -0.218871 1 Dy dxy 40 -0.171038 1 Dy dxz
43 0.150044 1 Dy dzz 41 -0.145306 1 Dy dyy
Vector 11 Occ=1.000000D+00 E=-5.649735D+00
MO Center= -4.0D-01, -5.2D-05, 7.4D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.046741 1 Dy dxz 33 -0.715180 1 Dy dxy
40 0.392552 1 Dy dxz 39 -0.268251 1 Dy dxy
36 -0.158981 1 Dy dyz 35 -0.149940 1 Dy dyy
46 0.088398 1 Dy dxz 37 0.075948 1 Dy dzz
32 0.073638 1 Dy dxx 45 -0.060369 1 Dy dxy
Vector 12 Occ=1.000000D+00 E=-5.648375D+00
MO Center= -4.0D-01, 4.2D-05, -1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.908560 1 Dy dxy 34 0.561179 1 Dy dxz
36 0.488942 1 Dy dyz 39 0.341036 1 Dy dxy
35 -0.310953 1 Dy dyy 37 0.241455 1 Dy dzz
40 0.210602 1 Dy dxz 42 0.183657 1 Dy dyz
41 -0.116721 1 Dy dyy 43 0.090764 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.630942D+00
MO Center= -4.0D-01, 8.2D-06, -6.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.922453 1 Dy dyz 37 -0.503800 1 Dy dzz
42 0.348702 1 Dy dyz 35 0.332803 1 Dy dyy
43 -0.190242 1 Dy dzz 34 0.187274 1 Dy dxz
32 0.171462 1 Dy dxx 33 -0.142698 1 Dy dxy
41 0.125961 1 Dy dyy 48 0.077520 1 Dy dyz
Vector 14 Occ=1.000000D+00 E=-5.625024D+00
MO Center= -4.0D-01, 7.9D-06, -8.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.725620 1 Dy dxx 35 -0.429797 1 Dy dyy
37 -0.294302 1 Dy dzz 38 0.274809 1 Dy dxx
36 -0.235515 1 Dy dyz 34 -0.211667 1 Dy dxz
41 -0.162363 1 Dy dyy 43 -0.110872 1 Dy dzz
42 -0.089417 1 Dy dyz 40 -0.080321 1 Dy dxz
Vector 15 Occ=1.000000D+00 E=-2.224376D+00
MO Center= -4.0D-01, 2.1D-05, -3.3D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731575 1 Dy s 4 -0.437924 1 Dy s
8 -0.410113 1 Dy s 9 -0.335120 1 Dy s
44 -0.191813 1 Dy dxx 47 -0.191706 1 Dy dyy
49 -0.191513 1 Dy dzz 1 0.176546 1 Dy s
50 0.160856 1 Dy dxx 7 -0.145982 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318972D+00
MO Center= -3.4D-01, -2.2D-04, 3.0D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.637540 1 Dy px 23 0.434348 1 Dy px
14 0.428154 1 Dy px 22 -0.268226 1 Dy pz
17 0.207268 1 Dy px 16 -0.183405 1 Dy pz
25 -0.171318 1 Dy pz 11 0.147645 1 Dy px
19 -0.091704 1 Dy pz 121 0.091850 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315504D+00
MO Center= -4.0D-01, 1.3D-03, -8.0D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.671623 1 Dy py 15 0.459391 1 Dy py
24 0.429535 1 Dy py 18 0.229232 1 Dy py
22 0.188208 1 Dy pz 12 0.158295 1 Dy py
16 0.128554 1 Dy pz 25 0.119994 1 Dy pz
19 0.064172 1 Dy pz 83 -0.050835 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.314313D+00
MO Center= -3.9D-01, -1.1D-03, 6.7D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.616579 1 Dy pz 16 0.422262 1 Dy pz
25 0.395629 1 Dy pz 20 0.260537 1 Dy px
19 0.210454 1 Dy pz 21 -0.191943 1 Dy py
23 0.178369 1 Dy px 14 0.175219 1 Dy px
13 0.145450 1 Dy pz 15 -0.131610 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.826931D-01
MO Center= 1.8D+00, 6.9D-05, -3.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717660 2 Cl s 120 -0.401433 2 Cl s
122 0.302178 2 Cl s 119 -0.222478 2 Cl s
20 -0.157279 1 Dy px 50 0.142518 1 Dy dxx
118 0.108743 2 Cl s 14 -0.105245 1 Dy px
23 -0.097395 1 Dy px 148 0.069711 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.253126D-01
MO Center= -2.8D-01, 6.0D-04, -2.8D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318235 1 Dy s 70 0.682140 1 Dy fyzz
1 -0.565393 1 Dy s 50 -0.520944 1 Dy dxx
3 0.474251 1 Dy s 53 -0.450908 1 Dy dyy
55 -0.452744 1 Dy dzz 105 0.437118 1 Dy gxxyy
107 0.437687 1 Dy gxxzz 65 -0.423350 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.956413D-01
MO Center= -4.0D-01, 2.7D-04, 3.9D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752751 1 Dy fxyz 65 -0.985133 1 Dy fxyy
67 0.984391 1 Dy fxzz 76 0.816515 1 Dy fxyz
86 0.562793 1 Dy fxyz 75 -0.458628 1 Dy fxyy
77 0.458780 1 Dy fxzz 85 -0.316184 1 Dy fxyy
87 0.316189 1 Dy fxzz 96 0.230411 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.477535D-01
MO Center= 1.4D+00, -2.0D-03, 7.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484770 2 Cl px 9 -0.339785 1 Dy s
50 -0.340701 1 Dy dxx 65 0.315138 1 Dy fxyy
70 -0.316065 1 Dy fyzz 123 -0.311005 2 Cl px
67 0.294905 1 Dy fxzz 139 0.249539 2 Cl px
133 0.234132 2 Cl px 53 0.218300 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.250114D-01
MO Center= 1.7D+00, -2.9D-03, 6.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.496741 2 Cl py 51 0.432180 1 Dy dxy
124 -0.303879 2 Cl py 140 0.301789 2 Cl py
134 0.225972 2 Cl py 138 -0.224711 2 Cl pz
52 -0.196231 1 Dy dxz 110 -0.164968 1 Dy gxyzz
108 -0.163772 1 Dy gxyyy 125 0.137464 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.248910D-01
MO Center= 1.7D+00, 1.5D-03, 1.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.496505 2 Cl pz 52 0.431997 1 Dy dxz
125 -0.303723 2 Cl pz 141 0.301641 2 Cl pz
135 0.225865 2 Cl pz 137 0.225232 2 Cl py
51 0.195227 1 Dy dxy 109 -0.165163 1 Dy gxyyz
111 -0.163543 1 Dy gxzzz 124 -0.137782 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.644501D-01
MO Center= -3.9D-01, 5.5D-03, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.980748 1 Dy fyzz 6 -0.734811 1 Dy s
80 0.477846 1 Dy fyzz 64 0.442827 1 Dy fxxz
55 0.427487 1 Dy dzz 53 0.422634 1 Dy dyy
114 -0.350061 1 Dy gyyzz 90 0.346002 1 Dy fyzz
9 0.343993 1 Dy s 1 0.320751 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.478447D-01
MO Center= -4.1D-01, -1.6D-04, 8.5D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.905306 1 Dy fxyy 70 0.718007 1 Dy fyzz
67 0.694368 1 Dy fxzz 62 -0.532327 1 Dy fxxx
75 0.439665 1 Dy fxyy 64 0.356531 1 Dy fxxz
80 0.348422 1 Dy fyzz 77 0.336655 1 Dy fxzz
85 0.314895 1 Dy fxyy 72 -0.256269 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.462181D-01
MO Center= -4.0D-01, -6.2D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.288230 1 Dy fyyz 63 -0.913112 1 Dy fxxy
79 0.627080 1 Dy fyyz 89 0.457279 1 Dy fyyz
73 -0.444179 1 Dy fxxy 71 -0.395516 1 Dy fzzz
83 -0.325989 1 Dy fxxy 68 0.256019 1 Dy fyyy
66 0.250668 1 Dy fxyz 99 0.250745 1 Dy fyyz
Vector 28 Occ=0.000000D+00 E=-3.275610D-01
MO Center= -4.1D-01, -4.5D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.329224 1 Dy fxyz 64 0.826773 1 Dy fxxz
67 -0.741033 1 Dy fxzz 76 0.651482 1 Dy fxyz
65 0.572058 1 Dy fxyy 69 -0.553570 1 Dy fyyz
86 0.476848 1 Dy fxyz 74 0.403239 1 Dy fxxz
63 -0.362257 1 Dy fxxy 77 -0.362312 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.130632D-01
MO Center= -4.3D-01, 1.0D-02, -3.8D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005489 1 Dy fxxz 63 0.826186 1 Dy fxxy
70 -0.603531 1 Dy fyzz 66 -0.576355 1 Dy fxyz
74 0.492954 1 Dy fxxz 71 -0.475546 1 Dy fzzz
69 0.420176 1 Dy fyyz 73 0.405087 1 Dy fxxy
84 0.365915 1 Dy fxxz 83 0.300256 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.060148D-01
MO Center= -4.3D-01, -4.3D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.164816 1 Dy fxyz 63 0.921153 1 Dy fxxy
69 0.645665 1 Dy fyyz 64 -0.603121 1 Dy fxxz
67 -0.574739 1 Dy fxzz 76 0.574226 1 Dy fxyz
73 0.452575 1 Dy fxxy 86 0.423354 1 Dy fxyz
65 0.405113 1 Dy fxyy 83 0.336827 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.648470D-01
MO Center= -4.0D-01, -2.7D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.168604 1 Dy dyz 53 -0.646794 1 Dy dyy
55 0.647859 1 Dy dzz 60 0.467196 1 Dy dyz
113 -0.317656 1 Dy gyyyz 115 -0.316856 1 Dy gyzzz
106 -0.301447 1 Dy gxxyz 59 -0.258205 1 Dy dyy
61 0.259299 1 Dy dzz 36 -0.244676 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.624994D-01
MO Center= -3.9D-01, -1.8D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.285792 1 Dy dyz 53 0.584895 1 Dy dyy
55 -0.578105 1 Dy dzz 60 0.524632 1 Dy dyz
113 -0.347814 1 Dy gyyyz 115 -0.343617 1 Dy gyzzz
106 -0.341735 1 Dy gxxyz 36 -0.268717 1 Dy dyz
59 0.239590 1 Dy dyy 61 -0.234879 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.542539D-01
MO Center= -5.1D-01, 2.0D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.527875 1 Dy dxz 51 -0.781273 1 Dy dxy
58 0.635642 1 Dy dxz 104 -0.433506 1 Dy gxxxz
111 -0.431362 1 Dy gxzzz 109 -0.427043 1 Dy gxyyz
57 -0.325031 1 Dy dxy 34 -0.305592 1 Dy dxz
110 0.227902 1 Dy gxyzz 103 0.221987 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.538870D-01
MO Center= -5.1D-01, 4.2D-03, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.524250 1 Dy dxy 52 0.778094 1 Dy dxz
57 0.633419 1 Dy dxy 103 -0.431807 1 Dy gxxxy
108 -0.429607 1 Dy gxyyy 110 -0.425745 1 Dy gxyzz
58 0.323334 1 Dy dxz 33 -0.305688 1 Dy dxy
109 -0.228225 1 Dy gxyyz 104 -0.220094 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.388067D-01
MO Center= -3.7D-01, -1.0D-03, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.979224 1 Dy dxx 56 0.506446 1 Dy dxx
6 -0.458640 1 Dy s 9 -0.389855 1 Dy s
122 -0.343409 2 Cl s 107 -0.287246 1 Dy gxxzz
102 -0.284439 1 Dy gxxxx 105 -0.283506 1 Dy gxxyy
139 0.243651 2 Cl px 20 0.213474 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.320497D-01
MO Center= -1.4D+00, -7.1D-03, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.043723 1 Dy s 6 0.951685 1 Dy s
8 -0.565898 1 Dy s 1 -0.383876 1 Dy s
3 0.385366 1 Dy s 4 -0.381422 1 Dy s
55 -0.377878 1 Dy dzz 53 -0.366191 1 Dy dyy
114 0.305256 1 Dy gyyzz 2 -0.289998 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.773368D-01
MO Center= -2.6D-01, 9.1D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.554895 1 Dy pz 28 0.511522 1 Dy pz
52 0.469265 1 Dy dxz 30 -0.344405 1 Dy py
27 -0.317475 1 Dy py 51 -0.291397 1 Dy dxy
22 -0.163541 1 Dy pz 58 0.156263 1 Dy dxz
141 -0.145289 2 Cl pz 138 -0.139987 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.766388D-01
MO Center= -2.6D-01, -6.3D-03, 3.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.557718 1 Dy py 27 0.508458 1 Dy py
51 0.466547 1 Dy dxy 31 0.346166 1 Dy pz
28 0.315600 1 Dy pz 52 0.289447 1 Dy dxz
21 -0.163666 1 Dy py 57 0.153871 1 Dy dxy
140 -0.144138 2 Cl py 137 -0.139604 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.097937D-01
MO Center= 1.4D+00, 3.5D-05, 2.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.164450 1 Dy px 10 1.113293 1 Dy s
122 -0.722348 2 Cl s 9 -0.623464 1 Dy s
129 -0.616314 2 Cl s 50 0.587691 1 Dy dxx
56 0.536448 1 Dy dxx 130 0.363023 2 Cl px
26 0.230506 1 Dy px 139 0.154943 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.966757D-02
MO Center= -1.9D+00, -5.5D-04, 9.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.369521 1 Dy s 10 -2.095405 1 Dy s
122 -0.676501 2 Cl s 53 -0.661614 1 Dy dyy
55 -0.659820 1 Dy dzz 29 0.645604 1 Dy px
114 0.504494 1 Dy gyyzz 6 0.476344 1 Dy s
50 -0.445128 1 Dy dxx 105 0.436680 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.172547D-02
MO Center= 2.1D+00, -7.8D-05, -3.4D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.364001 2 Cl pz 131 -0.817266 2 Cl py
52 -0.636548 1 Dy dxz 28 -0.503369 1 Dy pz
141 -0.465543 2 Cl pz 51 0.381308 1 Dy dxy
27 0.301710 1 Dy py 140 0.278920 2 Cl py
109 0.276699 1 Dy gxyyz 111 0.277540 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.153804D-02
MO Center= 2.1D+00, 1.1D-04, -9.7D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.366001 2 Cl py 132 0.818491 2 Cl pz
51 -0.633652 1 Dy dxy 27 -0.500222 1 Dy py
140 -0.466229 2 Cl py 52 -0.379772 1 Dy dxz
28 -0.299592 1 Dy pz 141 -0.279379 2 Cl pz
108 0.276165 1 Dy gxyyy 110 0.275338 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038102D-02
MO Center= 1.1D+00, 7.0D-04, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.015974 2 Cl s 29 -2.059267 1 Dy px
10 -1.815973 1 Dy s 122 -1.337543 2 Cl s
9 -0.837730 1 Dy s 139 -0.678858 2 Cl px
50 -0.411900 1 Dy dxx 55 0.342547 1 Dy dzz
53 0.338858 1 Dy dyy 114 -0.249672 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.413340D-02
MO Center= -8.8D-01, 8.8D-03, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.716373 1 Dy pz 31 -1.498442 1 Dy pz
27 -1.080714 1 Dy py 30 0.943514 1 Dy py
132 0.654429 2 Cl pz 99 -0.451094 1 Dy fyyz
101 -0.451045 1 Dy fzzz 25 0.441103 1 Dy pz
52 -0.434465 1 Dy dxz 94 -0.433076 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.366535D-02
MO Center= -8.8D-01, -7.4D-03, -4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.719939 1 Dy py 30 -1.497593 1 Dy py
28 1.082568 1 Dy pz 31 -0.942610 1 Dy pz
131 0.651633 2 Cl py 98 -0.453232 1 Dy fyyy
100 -0.453627 1 Dy fyzz 24 0.444228 1 Dy py
93 -0.434245 1 Dy fxxy 51 -0.431409 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-9.985257D-03
MO Center= 2.1D+00, -1.3D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.532130 2 Cl s 130 -2.721626 2 Cl px
122 -2.419246 2 Cl s 29 -1.527271 1 Dy px
10 -1.479635 1 Dy s 9 -1.457260 1 Dy s
59 -0.479283 1 Dy dyy 61 -0.479091 1 Dy dzz
121 0.456867 2 Cl s 151 0.426904 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.801163D-02
MO Center= 4.3D-01, -5.9D-04, 2.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.002766 1 Dy s 26 2.807504 1 Dy px
50 1.178623 1 Dy dxx 55 -1.148240 1 Dy dzz
53 -1.115119 1 Dy dyy 29 -1.063593 1 Dy px
139 1.016694 2 Cl px 122 -0.998603 2 Cl s
114 0.891959 1 Dy gyyzz 10 -0.692683 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.950278D-02
MO Center= -3.3D-01, 4.2D-05, -2.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.610072 1 Dy dyz 55 2.083204 1 Dy dzz
53 -1.993917 1 Dy dyy 106 -1.737225 1 Dy gxxyz
113 -1.728839 1 Dy gyyyz 115 -1.727937 1 Dy gyzzz
60 -1.380698 1 Dy dyz 116 -0.993589 1 Dy gzzzz
105 0.985359 1 Dy gxxyy 107 -0.976543 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.081868D-02
MO Center= -3.3D-01, -2.3D-04, -1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.086951 1 Dy dyz 106 -1.975639 1 Dy gxxyz
113 -1.956071 1 Dy gyyyz 115 -1.953790 1 Dy gyzzz
53 1.874962 1 Dy dyy 55 -1.760199 1 Dy dzz
60 -1.553979 1 Dy dyz 112 -0.891392 1 Dy gyyyy
107 0.885381 1 Dy gxxzz 105 -0.871744 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.067138D-01
MO Center= -1.1D-01, 5.8D-04, -7.8D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.787886 1 Dy dxz 51 -2.488781 1 Dy dxy
58 -2.397162 1 Dy dxz 104 -2.289352 1 Dy gxxxz
109 -2.266123 1 Dy gxyyz 111 -2.269474 1 Dy gxzzz
57 1.245763 1 Dy dxy 103 1.190037 1 Dy gxxxy
110 1.186001 1 Dy gxyzz 108 1.176851 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.068730D-01
MO Center= -1.1D-01, 1.5D-04, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.784885 1 Dy dxy 52 2.485948 1 Dy dxz
57 -2.397027 1 Dy dxy 103 -2.288672 1 Dy gxxxy
108 -2.268262 1 Dy gxyyy 110 -2.265025 1 Dy gxyzz
58 -1.245656 1 Dy dxz 104 -1.189043 1 Dy gxxxz
109 -1.184695 1 Dy gxyyz 111 -1.175976 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579397D-01
MO Center= -1.8D-01, 1.2D-04, -2.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.046069 2 Cl s 26 -4.430036 1 Dy px
56 -3.566460 1 Dy dxx 9 -3.201438 1 Dy s
122 3.214871 2 Cl s 29 -2.210029 1 Dy px
10 -2.117077 1 Dy s 130 -1.924024 2 Cl px
139 -1.878808 2 Cl px 53 -1.789255 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.436576D-01
MO Center= 1.8D+00, 2.7D-04, -1.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.761083 1 Dy s 59 -4.219787 1 Dy dyy
61 -4.218399 1 Dy dzz 56 -3.897708 1 Dy dxx
129 2.510130 2 Cl s 122 -2.325851 2 Cl s
130 -2.304946 2 Cl px 50 -2.031940 1 Dy dxx
53 -1.887141 1 Dy dyy 55 -1.891687 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.633145D-01
MO Center= 1.6D+00, -1.4D-03, -2.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.941082 2 Cl dyz 96 0.764309 1 Dy fxyz
54 0.567731 1 Dy dyz 153 0.531638 2 Cl dzz
151 -0.523630 2 Cl dyy 95 -0.427681 1 Dy fxyy
97 0.429536 1 Dy fxzz 53 -0.318925 1 Dy dyy
55 0.317992 1 Dy dzz 113 -0.308615 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.651824D-01
MO Center= 1.6D+00, -9.9D-04, 9.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.050661 2 Cl dyz 96 0.783057 1 Dy fxyz
54 0.638657 1 Dy dyz 151 0.481655 2 Cl dyy
153 -0.462133 2 Cl dzz 95 0.354526 1 Dy fxyy
97 -0.348860 1 Dy fxzz 113 -0.347383 1 Dy gyyyz
115 -0.347302 1 Dy gyzzz 60 -0.336230 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.671142D-01
MO Center= 1.2D+00, 6.7D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.729473 1 Dy s 122 1.661286 2 Cl s
56 -1.541009 1 Dy dxx 94 -1.171724 1 Dy fxxz
139 -1.051219 2 Cl px 150 0.960091 2 Cl dxz
59 -0.881144 1 Dy dyy 61 -0.854269 1 Dy dzz
52 -0.841942 1 Dy dxz 132 -0.794709 2 Cl pz
Vector 57 Occ=0.000000D+00 E= 2.678542D-01
MO Center= 1.6D+00, -1.9D-02, -5.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.304356 1 Dy fxxy 149 -1.074036 2 Cl dxy
51 0.953824 1 Dy dxy 131 0.899736 2 Cl py
140 -0.849215 2 Cl py 27 -0.646250 1 Dy py
108 -0.637829 1 Dy gxyyy 110 -0.638437 1 Dy gxyzz
24 -0.605807 1 Dy py 103 -0.512139 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.692057D-01
MO Center= 7.1D-02, -4.6D-02, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.119611 1 Dy s 122 3.401477 2 Cl s
56 -3.354427 1 Dy dxx 139 -2.143768 2 Cl px
59 -1.983035 1 Dy dyy 61 -1.991618 1 Dy dzz
8 -1.508778 1 Dy s 129 1.454208 2 Cl s
121 -1.092563 2 Cl s 26 -1.002336 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.259158D-01
MO Center= 1.7D+00, -1.2D-03, 1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.013429 2 Cl pz 132 -1.283861 2 Cl pz
140 -1.069546 2 Cl py 138 -0.893513 2 Cl pz
131 0.681805 2 Cl py 28 -0.475758 1 Dy pz
94 0.475772 1 Dy fxxz 137 0.474635 2 Cl py
52 -0.448177 1 Dy dxz 31 0.436456 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.262697D-01
MO Center= 1.7D+00, 7.3D-04, -3.9D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.011839 2 Cl py 131 -1.281141 2 Cl py
141 1.069248 2 Cl pz 137 -0.892453 2 Cl py
132 -0.681084 2 Cl pz 27 -0.481006 1 Dy py
93 0.479745 1 Dy fxxy 138 -0.474325 2 Cl pz
51 -0.441703 1 Dy dxy 30 0.436888 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.625275D-01
MO Center= 2.1D+00, -4.9D-04, 1.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.335435 2 Cl s 129 -4.651118 2 Cl s
121 -3.186897 2 Cl s 9 2.426841 1 Dy s
148 -2.296498 2 Cl dxx 151 -1.701572 2 Cl dyy
153 -1.701413 2 Cl dzz 10 1.322196 1 Dy s
26 1.278376 1 Dy px 139 1.113625 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.641362D-01
MO Center= -4.3D-01, 3.4D-03, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.809588 1 Dy pz 101 -2.979144 1 Dy fzzz
99 -2.963027 1 Dy fyyz 28 2.850566 1 Dy pz
94 -2.769913 1 Dy fxxz 24 -2.327382 1 Dy py
84 -2.007384 1 Dy fxxz 89 -1.988149 1 Dy fyyz
91 -1.987054 1 Dy fzzz 100 1.904044 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.648961D-01
MO Center= -4.3D-01, -2.3D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.812900 1 Dy py 98 -2.983710 1 Dy fyyy
100 -2.955342 1 Dy fyzz 27 2.851177 1 Dy py
93 -2.775428 1 Dy fxxy 25 2.327019 1 Dy pz
83 -2.009727 1 Dy fxxy 88 -1.989125 1 Dy fyyy
90 -1.991703 1 Dy fyzz 21 1.864786 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.812441D-01
MO Center= 4.4D-01, -7.6D-05, 1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.571650 2 Cl s 9 -8.231283 1 Dy s
26 -4.995442 1 Dy px 121 -3.561742 2 Cl s
23 -3.033705 1 Dy px 92 2.622782 1 Dy fxxx
139 -2.579271 2 Cl px 95 2.381926 1 Dy fxyy
97 2.389625 1 Dy fxzz 53 2.131108 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.899474D-01
MO Center= -4.1D-01, -9.0D-04, -3.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.402583 1 Dy fyzz 98 -0.849322 1 Dy fyyy
9 0.772968 1 Dy s 70 -0.583017 1 Dy fyzz
122 -0.454737 2 Cl s 90 -0.323732 1 Dy fyzz
26 0.313273 1 Dy px 99 0.214558 1 Dy fyyz
61 -0.209746 1 Dy dzz 59 -0.207865 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.939782D-01
MO Center= -4.1D-01, -7.7D-05, -5.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.463359 1 Dy fyyz 101 -0.800415 1 Dy fzzz
69 -0.601013 1 Dy fyyz 89 -0.304155 1 Dy fyyz
71 0.200826 1 Dy fzzz 79 -0.137187 1 Dy fyyz
91 0.115368 1 Dy fzzz 100 -0.099985 1 Dy fyzz
109 -0.061251 1 Dy gxyyz 81 0.048576 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.042903D-01
MO Center= -1.7D-01, 1.1D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.539105 1 Dy fxyz 95 -1.444265 1 Dy fxyy
97 1.435474 1 Dy fxzz 66 -0.549309 1 Dy fxyz
152 -0.371238 2 Cl dyz 65 0.311753 1 Dy fxyy
67 -0.311500 1 Dy fxzz 86 -0.250394 1 Dy fxyz
54 -0.220250 1 Dy dyz 153 -0.211889 2 Cl dzz
Vector 68 Occ=0.000000D+00 E= 5.199370D-01
MO Center= -2.0D-01, 1.4D-06, -8.1D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.900115 1 Dy fxyz 95 1.290186 1 Dy fxyy
97 -1.271488 1 Dy fxzz 66 -0.711146 1 Dy fxyz
152 -0.398466 2 Cl dyz 86 -0.360903 1 Dy fxyz
67 0.316175 1 Dy fxzz 65 -0.312119 1 Dy fxyy
54 -0.245470 1 Dy dyz 151 -0.184634 2 Cl dyy
Vector 69 Occ=0.000000D+00 E= 6.396188D-01
MO Center= 6.7D-01, -1.2D-03, 3.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.607465 1 Dy s 56 -6.049522 1 Dy dxx
59 -4.810859 1 Dy dyy 61 -4.811016 1 Dy dzz
53 -4.597979 1 Dy dyy 55 -4.596235 1 Dy dzz
95 3.812091 1 Dy fxyy 97 3.813263 1 Dy fxzz
26 -3.646044 1 Dy px 23 -3.584320 1 Dy px
Vector 70 Occ=0.000000D+00 E= 6.827110D-01
MO Center= 1.6D-02, 7.3D-04, -2.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.494423 1 Dy dxz 94 -2.332847 1 Dy fxxz
109 -1.713632 1 Dy gxyyz 111 -1.712176 1 Dy gxzzz
104 -1.276896 1 Dy gxxxz 51 -1.051651 1 Dy dxy
93 0.985273 1 Dy fxxy 150 -0.952920 2 Cl dxz
58 -0.943218 1 Dy dxz 46 -0.750136 1 Dy dxz
Vector 71 Occ=0.000000D+00 E= 6.837076D-01
MO Center= 1.2D-02, 1.4D-04, -5.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.504074 1 Dy dxy 93 -2.331981 1 Dy fxxy
108 -1.717642 1 Dy gxyyy 110 -1.718932 1 Dy gxyzz
103 -1.282269 1 Dy gxxxy 52 1.058097 1 Dy dxz
94 -0.983683 1 Dy fxxz 149 -0.951324 2 Cl dxy
57 -0.943886 1 Dy dxy 45 -0.752658 1 Dy dxy
Vector 72 Occ=0.000000D+00 E= 8.232216D-01
MO Center= -2.3D-01, -1.1D-04, 3.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.126765 1 Dy s 122 -6.993791 2 Cl s
50 -4.634710 1 Dy dxx 59 -3.442087 1 Dy dyy
61 -3.442394 1 Dy dzz 26 2.731048 1 Dy px
129 -2.441961 2 Cl s 139 2.328677 2 Cl px
121 2.309019 2 Cl s 102 2.235316 1 Dy gxxxx
Vector 73 Occ=0.000000D+00 E= 9.546091D-01
MO Center= -5.2D-01, 1.7D-04, -4.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 72.777363 1 Dy s 53 -22.196871 1 Dy dyy
55 -22.167290 1 Dy dzz 56 -20.711125 1 Dy dxx
59 -20.337638 1 Dy dyy 61 -20.339989 1 Dy dzz
50 -19.119261 1 Dy dxx 114 12.082919 1 Dy gyyzz
105 10.416355 1 Dy gxxyy 107 10.399160 1 Dy gxxzz
Vector 74 Occ=0.000000D+00 E= 1.091870D+00
MO Center= -4.0D-01, -3.1D-05, 2.0D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.014510 1 Dy dyz 106 -9.695461 1 Dy gxxyz
113 -9.708395 1 Dy gyyyz 115 -9.713725 1 Dy gyzzz
53 -8.979006 1 Dy dyy 55 8.933199 1 Dy dzz
105 5.432586 1 Dy gxxyy 112 5.439782 1 Dy gyyyy
107 -5.412252 1 Dy gxxzz 116 -5.421948 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.094064D+00
MO Center= -4.0D-01, -3.5D-06, -4.8D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.939374 1 Dy dyz 106 -10.839440 1 Dy gxxyz
113 -10.885833 1 Dy gyyyz 115 -10.886865 1 Dy gyzzz
55 -8.110154 1 Dy dzz 53 7.928926 1 Dy dyy
48 -5.161040 1 Dy dyz 107 4.886870 1 Dy gxxzz
116 4.896175 1 Dy gzzzz 112 -4.836929 1 Dy gyyyy
Vector 76 Occ=0.000000D+00 E= 1.202554D+00
MO Center= -3.0D-01, 2.3D-04, -6.8D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.409843 1 Dy dxy 52 16.684518 1 Dy dxz
103 -11.331550 1 Dy gxxxy 108 -10.830208 1 Dy gxyyy
110 -10.852713 1 Dy gxyzz 104 -10.271360 1 Dy gxxxz
109 -9.805806 1 Dy gxyyz 111 -9.824467 1 Dy gxzzz
45 -5.296695 1 Dy dxy 46 -4.799980 1 Dy dxz
Vector 77 Occ=0.000000D+00 E= 1.202706D+00
MO Center= -3.0D-01, -5.5D-04, 9.7D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 18.424572 1 Dy dxz 51 -16.691812 1 Dy dxy
104 -11.346413 1 Dy gxxxz 109 -10.856453 1 Dy gxyyz
111 -10.839340 1 Dy gxzzz 103 10.277569 1 Dy gxxxy
108 9.833834 1 Dy gxyyy 110 9.795830 1 Dy gxyzz
46 -5.299694 1 Dy dxz 45 4.801600 1 Dy dxy
Vector 78 Occ=0.000000D+00 E= 1.338228D+00
MO Center= -9.0D-02, 3.3D-04, -1.0D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.009865 1 Dy s 53 -12.766388 1 Dy dyy
55 -12.752775 1 Dy dzz 114 11.943951 1 Dy gyyzz
112 5.979483 1 Dy gyyyy 116 5.970651 1 Dy gzzzz
56 -4.958866 1 Dy dxx 102 -4.555103 1 Dy gxxxx
122 -4.515578 2 Cl s 50 4.411663 1 Dy dxx
Vector 79 Occ=0.000000D+00 E= 1.504116D+00
MO Center= -3.9D-01, -5.9D-04, -3.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.166410 1 Dy gxyzz 108 -2.030452 1 Dy gxyyy
106 -0.874737 1 Dy gxxyz 113 0.571467 1 Dy gyyyz
115 -0.300665 1 Dy gyzzz 105 0.128416 1 Dy gxxyy
52 0.127560 1 Dy dxz 104 -0.115889 1 Dy gxxxz
107 -0.091443 1 Dy gxxzz 111 -0.064375 1 Dy gxzzz
Vector 80 Occ=0.000000D+00 E= 1.504761D+00
MO Center= -3.9D-01, 1.1D-03, -4.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.949694 1 Dy gxyyz 111 -2.001002 1 Dy gxzzz
114 -0.922514 1 Dy gyyzz 107 0.709716 1 Dy gxxzz
106 0.686775 1 Dy gxxyz 105 -0.653684 1 Dy gxxyy
112 0.269331 1 Dy gyyyy 9 0.125594 1 Dy s
113 -0.113076 1 Dy gyyyz 115 -0.094526 1 Dy gyzzz
Vector 81 Occ=0.000000D+00 E= 1.506087D+00
MO Center= 2.5D-01, -3.5D-04, -8.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.172749 1 Dy s 122 -6.919959 2 Cl s
50 -4.220387 1 Dy dxx 53 -2.550717 1 Dy dyy
55 -2.547116 1 Dy dzz 151 2.321859 2 Cl dyy
153 2.320273 2 Cl dzz 115 -2.297003 1 Dy gyzzz
148 2.301388 2 Cl dxx 114 2.270313 1 Dy gyyzz
Vector 82 Occ=0.000000D+00 E= 1.506565D+00
MO Center= -3.2D-01, 8.7D-04, 2.4D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.780012 1 Dy gxxyz 105 -2.655872 1 Dy gxxyy
9 -2.059706 1 Dy s 107 1.873497 1 Dy gxxzz
122 1.747798 2 Cl s 114 1.242841 1 Dy gyyzz
113 -1.126940 1 Dy gyyyz 50 1.084139 1 Dy dxx
116 -0.831095 1 Dy gzzzz 110 0.798044 1 Dy gxyzz
Vector 83 Occ=0.000000D+00 E= 1.507347D+00
MO Center= -3.9D-01, -9.3D-04, 3.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.845788 1 Dy gyyzz 109 1.781178 1 Dy gxyyz
106 -1.191802 1 Dy gxxyz 107 -1.160194 1 Dy gxxzz
105 0.982927 1 Dy gxxyy 112 -0.842752 1 Dy gyyyy
111 -0.596153 1 Dy gxzzz 116 -0.547190 1 Dy gzzzz
115 0.395853 1 Dy gyzzz 9 -0.367187 1 Dy s
Vector 84 Occ=0.000000D+00 E= 1.508189D+00
MO Center= 4.4D-01, 4.1D-04, 1.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.951553 1 Dy s 122 -7.881536 2 Cl s
50 -4.759218 1 Dy dxx 53 -2.725811 1 Dy dyy
55 -2.733773 1 Dy dzz 151 2.646996 2 Cl dyy
148 2.629908 2 Cl dxx 153 2.642159 2 Cl dzz
59 -2.427182 1 Dy dyy 61 -2.425420 1 Dy dzz
Vector 85 Occ=0.000000D+00 E= 1.510127D+00
MO Center= -3.5D-01, -9.1D-04, 1.0D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.956304 1 Dy gxxyz 107 -2.159753 1 Dy gxxzz
105 2.126839 1 Dy gxxyy 113 -1.372496 1 Dy gyyyz
110 0.705434 1 Dy gxyzz 114 -0.483163 1 Dy gyyzz
116 0.372981 1 Dy gzzzz 112 -0.222883 1 Dy gyyyy
108 -0.198776 1 Dy gxyyy 54 -0.188594 1 Dy dyz
Vector 86 Occ=0.000000D+00 E= 1.557577D+00
MO Center= -9.5D-02, -6.7D-04, 1.1D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.657959 1 Dy gxzzz 109 2.606843 1 Dy gxyyz
25 -2.326050 1 Dy pz 104 -1.863045 1 Dy gxxxz
110 -1.555651 1 Dy gxyzz 108 -1.491473 1 Dy gxyyy
52 -1.338249 1 Dy dxz 24 1.327982 1 Dy py
103 1.062940 1 Dy gxxxy 89 1.054323 1 Dy fyyz
Vector 87 Occ=0.000000D+00 E= 1.558328D+00
MO Center= -9.5D-02, 7.1D-04, -1.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.625101 1 Dy gxyyy 110 2.590407 1 Dy gxyzz
24 -2.325232 1 Dy py 103 -1.891348 1 Dy gxxxy
109 1.596254 1 Dy gxyyz 111 1.458269 1 Dy gxzzz
25 -1.324541 1 Dy pz 51 -1.292578 1 Dy dxy
104 -1.077916 1 Dy gxxxz 88 1.055218 1 Dy fyyy
Vector 88 Occ=0.000000D+00 E= 1.602133D+00
MO Center= -5.1D-01, -9.4D-04, 8.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 20.905194 1 Dy s 23 -11.954297 1 Dy px
50 -10.688504 1 Dy dxx 53 -8.701783 1 Dy dyy
55 -8.698941 1 Dy dzz 105 7.486034 1 Dy gxxyy
107 7.482367 1 Dy gxxzz 56 -6.035435 1 Dy dxx
114 5.811356 1 Dy gyyzz 59 -5.779696 1 Dy dyy
Vector 89 Occ=0.000000D+00 E= 1.632757D+00
MO Center= -3.8D-01, 3.6D-03, -5.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.186535 1 Dy pz 24 -7.497085 1 Dy py
94 -4.742683 1 Dy fxxz 84 -4.708344 1 Dy fxxz
89 -4.661288 1 Dy fyyz 91 -4.658528 1 Dy fzzz
99 -4.665834 1 Dy fyyz 101 -4.667794 1 Dy fzzz
93 3.178756 1 Dy fxxy 83 3.155226 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.633366D+00
MO Center= -3.8D-01, -2.8D-03, -2.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.187016 1 Dy py 25 7.495306 1 Dy pz
93 -4.743569 1 Dy fxxy 83 -4.707758 1 Dy fxxy
88 -4.658202 1 Dy fyyy 90 -4.661390 1 Dy fyzz
98 -4.668530 1 Dy fyyy 100 -4.666306 1 Dy fyzz
94 -3.177956 1 Dy fxxz 84 -3.154418 1 Dy fxxz
Vector 91 Occ=0.000000D+00 E= 1.702187D+00
MO Center= 3.1D-01, 2.1D-04, -1.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 48.651393 1 Dy s 53 -19.767561 1 Dy dyy
55 -19.761531 1 Dy dzz 50 -19.427987 1 Dy dxx
114 14.026807 1 Dy gyyzz 56 -12.833082 1 Dy dxx
59 -12.890100 1 Dy dyy 61 -12.890506 1 Dy dzz
105 11.562072 1 Dy gxxyy 107 11.562531 1 Dy gxxzz
Vector 92 Occ=0.000000D+00 E= 1.958350D+00
MO Center= 4.1D-01, 1.3D-04, -9.6D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 35.310782 1 Dy s 50 -18.241825 1 Dy dxx
53 -13.461274 1 Dy dyy 55 -13.458842 1 Dy dzz
105 11.829232 1 Dy gxxyy 107 11.827673 1 Dy gxxzz
59 -9.329973 1 Dy dyy 61 -9.330155 1 Dy dzz
56 -8.534941 1 Dy dxx 114 8.471395 1 Dy gyyzz
Vector 93 Occ=0.000000D+00 E= 2.115287D+00
MO Center= 1.9D+00, 1.5D-03, -1.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.869184 2 Cl pz 135 1.702118 2 Cl pz
52 1.492520 1 Dy dxz 109 -1.441362 1 Dy gxyyz
111 -1.441935 1 Dy gxzzz 141 1.172048 2 Cl pz
137 0.948579 2 Cl py 134 -0.863781 2 Cl py
51 -0.756413 1 Dy dxy 108 0.730867 1 Dy gxyyy
Vector 94 Occ=0.000000D+00 E= 2.115471D+00
MO Center= 1.9D+00, -8.7D-04, 8.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.869571 2 Cl py 134 1.702362 2 Cl py
51 1.471559 1 Dy dxy 108 -1.428400 1 Dy gxyyy
110 -1.428030 1 Dy gxyzz 140 1.172136 2 Cl py
138 -0.948521 2 Cl pz 135 0.863703 2 Cl pz
52 0.747822 1 Dy dxz 109 -0.726871 1 Dy gxyyz
Vector 95 Occ=0.000000D+00 E= 2.153102D+00
MO Center= 1.3D+00, -8.5D-04, -1.7D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.683378 1 Dy fxyz 146 1.080386 2 Cl dyz
85 -0.951980 1 Dy fxyy 87 0.949110 1 Dy fxzz
96 -0.706563 1 Dy fxyz 152 -0.676338 2 Cl dyz
145 -0.610040 2 Cl dyy 147 0.610066 2 Cl dzz
66 -0.550564 1 Dy fxyz 54 0.489703 1 Dy dyz
Vector 96 Occ=0.000000D+00 E= 2.161682D+00
MO Center= 1.5D+00, -3.2D-04, 2.7D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.491185 1 Dy fxyz 146 1.298196 2 Cl dyz
152 -0.825612 2 Cl dyz 85 0.661239 1 Dy fxyy
87 -0.659478 1 Dy fxzz 145 0.574303 2 Cl dyy
147 -0.575471 2 Cl dzz 54 0.553323 1 Dy dyz
96 -0.555439 1 Dy fxyz 66 -0.510278 1 Dy fxyz
Vector 97 Occ=0.000000D+00 E= 2.254168D+00
MO Center= 3.0D-02, 2.1D-03, 2.6D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.263295 1 Dy dxz 109 -4.272395 1 Dy gxyyz
111 -4.272019 1 Dy gxzzz 104 -3.939252 1 Dy gxxxz
90 2.428872 1 Dy fyzz 51 -1.409406 1 Dy dxy
84 1.350108 1 Dy fxxz 100 -1.259739 1 Dy fyzz
46 -1.141452 1 Dy dxz 108 0.962034 1 Dy gxyyy
Vector 98 Occ=0.000000D+00 E= 2.257185D+00
MO Center= -3.9D-01, -2.5D-03, -1.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.839207 1 Dy dyz 106 -10.860319 1 Dy gxxyz
113 -10.839172 1 Dy gyyyz 115 -10.841380 1 Dy gyzzz
53 -8.802270 1 Dy dyy 55 8.758598 1 Dy dzz
107 -6.056007 1 Dy gxxzz 112 6.029855 1 Dy gyyyy
105 5.983834 1 Dy gxxyy 116 -5.988924 1 Dy gzzzz
Vector 99 Occ=0.000000D+00 E= 2.259802D+00
MO Center= 4.3D-01, -6.8D-03, -8.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.306740 1 Dy dxy 108 -6.360982 1 Dy gxyyy
110 -6.360749 1 Dy gxyzz 103 -5.843009 1 Dy gxxxy
55 2.534946 1 Dy dzz 53 -2.519739 1 Dy dyy
52 1.931913 1 Dy dxz 83 1.854781 1 Dy fxxy
105 1.758114 1 Dy gxxyy 107 -1.728588 1 Dy gxxzz
Vector 100 Occ=0.000000D+00 E= 2.260776D+00
MO Center= -3.6D-01, 5.8D-03, 8.9D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.663999 1 Dy dyz 106 -12.113612 1 Dy gxxyz
113 -12.092359 1 Dy gyyyz 115 -12.090660 1 Dy gyzzz
53 7.592705 1 Dy dyy 55 -7.590123 1 Dy dzz
105 -5.227875 1 Dy gxxyy 116 5.205838 1 Dy gzzzz
107 5.176180 1 Dy gxxzz 112 -5.188830 1 Dy gyyyy
Vector 101 Occ=0.000000D+00 E= 2.264914D+00
MO Center= 2.0D-01, -2.3D-03, -5.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.412488 1 Dy dxz 109 -5.758607 1 Dy gxyyz
111 -5.758197 1 Dy gxzzz 104 -5.282553 1 Dy gxxxz
90 -1.939969 1 Dy fyzz 51 -1.616786 1 Dy dxy
46 -1.530446 1 Dy dxz 84 1.523036 1 Dy fxxz
108 1.107259 1 Dy gxyyy 110 1.104681 1 Dy gxyzz
Vector 102 Occ=0.000000D+00 E= 2.271143D+00
MO Center= -2.6D-01, -7.7D-04, 3.0D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.671492 1 Dy dxy 108 -3.201717 1 Dy gxyyy
110 -3.201520 1 Dy gxyzz 103 -2.939810 1 Dy gxxxy
89 2.882312 1 Dy fyyz 99 -1.495635 1 Dy fyyz
91 -0.993092 1 Dy fzzz 69 -0.929015 1 Dy fyyz
45 -0.846814 1 Dy dxy 83 0.727674 1 Dy fxxy
Vector 103 Occ=0.000000D+00 E= 2.277957D+00
MO Center= 1.9D-01, 3.5D-03, 8.6D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.894022 1 Dy fxyz 52 -1.784719 1 Dy dxz
85 -1.667988 1 Dy fxyy 87 1.661624 1 Dy fxzz
96 -1.645110 1 Dy fxyz 109 1.221944 1 Dy gxyyz
111 1.223087 1 Dy gxzzz 104 1.137694 1 Dy gxxxz
95 0.983058 1 Dy fxyy 97 -0.909648 1 Dy fxzz
Vector 104 Occ=0.000000D+00 E= 2.290328D+00
MO Center= 5.8D-01, 2.7D-03, -2.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 10.987385 1 Dy dxx 102 -6.501725 1 Dy gxxxx
9 -6.462857 1 Dy s 107 -5.127500 1 Dy gxxzz
105 -5.087676 1 Dy gxxyy 122 4.406454 2 Cl s
114 4.300917 1 Dy gyyzz 23 -2.580795 1 Dy px
26 -2.342628 1 Dy px 53 -2.325625 1 Dy dyy
Vector 105 Occ=0.000000D+00 E= 2.305238D+00
MO Center= -1.1D-01, 6.0D-04, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.622639 1 Dy dxz 51 -15.527661 1 Dy dxy
104 -11.967324 1 Dy gxxxz 109 -11.958366 1 Dy gxyyz
111 -11.955781 1 Dy gxzzz 103 10.545524 1 Dy gxxxy
108 10.536781 1 Dy gxyyy 110 10.528768 1 Dy gxyzz
46 -2.898157 1 Dy dxz 45 2.553832 1 Dy dxy
Vector 106 Occ=0.000000D+00 E= 2.305321D+00
MO Center= -9.7D-02, 5.5D-04, -7.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.882173 1 Dy dxy 52 15.775499 1 Dy dxz
103 -12.154812 1 Dy gxxxy 108 -12.128513 1 Dy gxyyy
110 -12.132597 1 Dy gxyzz 104 -10.722196 1 Dy gxxxz
109 -10.699450 1 Dy gxyyz 111 -10.701228 1 Dy gxzzz
45 -2.939485 1 Dy dxy 46 -2.592935 1 Dy dxz
Vector 107 Occ=0.000000D+00 E= 2.308878D+00
MO Center= -1.1D-02, -1.7D-03, 9.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.461194 1 Dy fxyz 52 3.400622 1 Dy dxz
51 -2.960381 1 Dy dxy 104 -2.351632 1 Dy gxxxz
109 -2.297532 1 Dy gxyyz 111 -2.297664 1 Dy gxzzz
103 2.047994 1 Dy gxxxy 108 2.000207 1 Dy gxyyy
110 1.999610 1 Dy gxyzz 96 -1.911819 1 Dy fxyz
Vector 108 Occ=0.000000D+00 E= 2.359612D+00
MO Center= 4.7D-01, -1.7D-06, -3.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.425286 1 Dy dxx 9 -10.856294 1 Dy s
102 -10.060711 1 Dy gxxxx 105 -6.521994 1 Dy gxxyy
107 -6.548916 1 Dy gxxzz 114 6.513540 1 Dy gyyzz
122 -3.673890 2 Cl s 112 3.270587 1 Dy gyyyy
116 3.242908 1 Dy gzzzz 59 3.195052 1 Dy dyy
Vector 109 Occ=0.000000D+00 E= 2.488056D+00
MO Center= 5.7D-01, -1.9D-03, 2.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.078641 1 Dy dxz 109 -5.199834 1 Dy gxyyz
111 -5.199972 1 Dy gxzzz 104 -3.545429 1 Dy gxxxz
84 -2.374894 1 Dy fxxz 94 2.203841 1 Dy fxxz
51 -2.032104 1 Dy dxy 46 -1.540432 1 Dy dxz
108 1.492951 1 Dy gxyyy 110 1.493329 1 Dy gxyzz
Vector 110 Occ=0.000000D+00 E= 2.488975D+00
MO Center= 5.6D-01, 4.7D-04, -1.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.082019 1 Dy dxy 108 -5.202186 1 Dy gxyyy
110 -5.202021 1 Dy gxyzz 103 -3.549203 1 Dy gxxxy
83 -2.382975 1 Dy fxxy 93 2.206268 1 Dy fxxy
52 2.048882 1 Dy dxz 45 -1.540424 1 Dy dxy
109 -1.505840 1 Dy gxyyz 111 -1.504415 1 Dy gxzzz
Vector 111 Occ=0.000000D+00 E= 2.624504D+00
MO Center= 6.2D-01, 2.3D-04, -4.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.664848 1 Dy s 50 -8.650631 1 Dy dxx
102 4.692919 1 Dy gxxxx 105 4.603794 1 Dy gxxyy
107 4.606721 1 Dy gxxzz 85 -2.819544 1 Dy fxyy
87 -2.830097 1 Dy fxzz 23 2.669718 1 Dy px
59 -2.375096 1 Dy dyy 61 -2.374858 1 Dy dzz
Vector 112 Occ=0.000000D+00 E= 3.258987D+00
MO Center= 6.4D-01, 1.2D-04, -2.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.189739 1 Dy dxx 114 13.171777 1 Dy gyyzz
53 -9.720697 1 Dy dyy 55 -9.717033 1 Dy dzz
102 -8.541878 1 Dy gxxxx 8 -8.031079 1 Dy s
9 7.291215 1 Dy s 112 6.587182 1 Dy gyyyy
116 6.584641 1 Dy gzzzz 105 -5.152693 1 Dy gxxyy
Vector 113 Occ=0.000000D+00 E= 3.711659D+00
MO Center= -7.8D-01, -5.3D-05, 1.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 31.574169 1 Dy s 50 -26.397605 1 Dy dxx
105 22.939882 1 Dy gxxyy 107 22.936744 1 Dy gxxzz
114 16.070340 1 Dy gyyzz 53 -15.905055 1 Dy dyy
55 -15.900634 1 Dy dzz 102 14.125299 1 Dy gxxxx
59 -8.219603 1 Dy dyy 61 -8.219770 1 Dy dzz
Vector 114 Occ=0.000000D+00 E= 3.974179D+00
MO Center= -4.0D-01, 3.1D-03, -3.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.156084 1 Dy pz 22 12.330284 1 Dy pz
24 -10.966495 1 Dy py 84 -10.582636 1 Dy fxxz
89 -10.596277 1 Dy fyyz 91 -10.593046 1 Dy fzzz
21 -10.276236 1 Dy py 83 8.820548 1 Dy fxxy
88 8.831518 1 Dy fyyy 90 8.825129 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.974359D+00
MO Center= -4.0D-01, -2.4D-03, -2.3D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.159721 1 Dy py 21 12.325229 1 Dy py
25 10.964962 1 Dy pz 83 -10.582659 1 Dy fxxy
88 -10.592274 1 Dy fyyy 90 -10.595773 1 Dy fyzz
22 10.271539 1 Dy pz 84 -8.818499 1 Dy fxxz
89 -8.824169 1 Dy fyyz 91 -8.828233 1 Dy fzzz
Vector 116 Occ=0.000000D+00 E= 4.027160D+00
MO Center= 1.6D-01, -5.8D-04, 4.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.346223 1 Dy px 20 14.591139 1 Dy px
9 13.608329 1 Dy s 85 -13.310513 1 Dy fxyy
87 -13.309836 1 Dy fxzz 82 -13.024253 1 Dy fxxx
50 -11.778789 1 Dy dxx 105 8.551158 1 Dy gxxyy
107 8.550432 1 Dy gxxzz 92 -6.326596 1 Dy fxxx
Vector 117 Occ=0.000000D+00 E= 4.350213D+00
MO Center= 1.7D+00, -7.4D-06, 5.7D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.906797 2 Cl s 121 6.760135 2 Cl s
23 -6.234215 1 Dy px 20 -5.100084 1 Dy px
82 4.710086 1 Dy fxxx 85 4.561075 1 Dy fxyy
87 4.560627 1 Dy fxzz 148 -4.093818 2 Cl dxx
151 -3.980899 2 Cl dyy 153 -3.980903 2 Cl dzz
Vector 118 Occ=0.000000D+00 E= 7.117521D+00
MO Center= -4.0D-01, 2.9D-04, -2.5D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.044048 1 Dy fxyz 86 -2.814881 1 Dy fxyz
75 -2.276600 1 Dy fxyy 77 2.279094 1 Dy fxzz
66 -2.164626 1 Dy fxyz 85 1.592253 1 Dy fxyy
87 -1.578765 1 Dy fxzz 65 1.219496 1 Dy fxyy
67 -1.218985 1 Dy fxzz 96 0.911232 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.148706D+00
MO Center= -4.0D-01, -2.1D-04, 6.8D-04, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.680774 1 Dy fyzz 90 -2.565661 1 Dy fyzz
70 -1.990290 1 Dy fyzz 78 -1.189357 1 Dy fyyy
100 0.811740 1 Dy fyzz 88 0.805155 1 Dy fyyy
74 0.659555 1 Dy fxxz 68 0.640953 1 Dy fyyy
84 -0.401703 1 Dy fxxz 64 -0.339436 1 Dy fxxz
Vector 120 Occ=0.000000D+00 E= 7.170730D+00
MO Center= -4.0D-01, -1.0D-04, 1.1D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.688427 1 Dy fyyz 89 -2.556446 1 Dy fyyz
69 -2.000732 1 Dy fyyz 81 -1.194325 1 Dy fzzz
91 0.817989 1 Dy fzzz 99 0.813235 1 Dy fyyz
73 -0.664983 1 Dy fxxy 71 0.647096 1 Dy fzzz
83 0.423933 1 Dy fxxy 63 0.346320 1 Dy fxxy
Vector 121 Occ=0.000000D+00 E= 7.191788D+00
MO Center= -4.0D-01, -7.6D-04, 3.9D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.482891 1 Dy fxyz 86 -3.104249 1 Dy fxyz
66 -2.432418 1 Dy fxyz 75 2.048300 1 Dy fxyy
77 -1.944884 1 Dy fxzz 85 -1.401098 1 Dy fxyy
87 1.364035 1 Dy fxzz 65 -1.107726 1 Dy fxyy
67 1.059045 1 Dy fxzz 96 1.003386 1 Dy fxyz
Vector 122 Occ=0.000000D+00 E= 7.247771D+00
MO Center= -4.6D-01, -4.9D-04, -1.2D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.709797 1 Dy fxxz 84 -2.682222 1 Dy fxxz
64 -1.994688 1 Dy fxxz 52 1.347072 1 Dy dxz
109 -1.054272 1 Dy gxyyz 111 -1.054209 1 Dy gxzzz
94 1.019636 1 Dy fxxz 81 -0.969542 1 Dy fzzz
104 -0.876639 1 Dy gxxxz 79 -0.850536 1 Dy fyyz
Vector 123 Occ=0.000000D+00 E= 7.250062D+00
MO Center= -4.6D-01, 9.4D-03, -7.5D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.702893 1 Dy fxxy 83 -2.677048 1 Dy fxxy
63 -1.992144 1 Dy fxxy 51 1.468513 1 Dy dxy
108 -1.151364 1 Dy gxyyy 110 -1.151495 1 Dy gxyzz
93 1.016751 1 Dy fxxy 78 -0.985890 1 Dy fyyy
103 -0.974682 1 Dy gxxxy 80 -0.794777 1 Dy fyzz
Vector 124 Occ=0.000000D+00 E= 7.261910D+00
MO Center= -3.8D-01, -4.2D-03, 1.7D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.944112 1 Dy dyz 42 -2.595434 1 Dy dyz
106 -2.338579 1 Dy gxxyz 113 -2.340627 1 Dy gyyyz
115 -2.340615 1 Dy gyzzz 53 -1.632814 1 Dy dyy
55 1.613229 1 Dy dzz 51 -1.500035 1 Dy dxy
39 1.449051 1 Dy dxy 43 -1.436235 1 Dy dzz
Vector 125 Occ=0.000000D+00 E= 7.274394D+00
MO Center= -3.6D-01, 9.9D-03, -3.1D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.753618 1 Dy dxy 39 3.519404 1 Dy dxy
103 3.045076 1 Dy gxxxy 108 3.005654 1 Dy gxyyy
110 3.005577 1 Dy gxyzz 45 -1.851164 1 Dy dxy
33 -1.744259 1 Dy dxy 52 -1.682198 1 Dy dxz
40 1.577533 1 Dy dxz 104 1.364820 1 Dy gxxxz
Vector 126 Occ=0.000000D+00 E= 7.275101D+00
MO Center= -3.5D-01, -9.3D-04, -3.7D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -3.896532 1 Dy dxz 40 3.656819 1 Dy dxz
104 3.162023 1 Dy gxxxz 109 3.120207 1 Dy gxyyz
111 3.120225 1 Dy gxzzz 51 2.000251 1 Dy dxy
46 -1.924039 1 Dy dxz 39 -1.884087 1 Dy dxy
34 -1.812299 1 Dy dxz 103 -1.625678 1 Dy gxxxy
Vector 127 Occ=0.000000D+00 E= 7.279052D+00
MO Center= -4.0D-01, -2.2D-03, 3.0D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.624884 1 Dy dyz 42 -3.208484 1 Dy dyz
106 -2.880423 1 Dy gxxyz 113 -2.883131 1 Dy gyyyz
115 -2.883068 1 Dy gyzzz 48 1.645654 1 Dy dyz
36 1.595195 1 Dy dyz 55 -1.542263 1 Dy dzz
53 1.454261 1 Dy dyy 43 1.350838 1 Dy dzz
Vector 128 Occ=0.000000D+00 E= 7.287915D+00
MO Center= -5.5D-01, -1.2D-02, 4.7D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.163741 1 Dy fxzz 75 2.005520 1 Dy fxyy
50 -1.848810 1 Dy dxx 87 -1.644173 1 Dy fxzz
85 -1.535359 1 Dy fxyy 72 -1.417096 1 Dy fxxx
102 1.325737 1 Dy gxxxx 114 -1.302525 1 Dy gyyzz
38 1.176195 1 Dy dxx 67 -1.153197 1 Dy fxzz
Vector 129 Occ=0.000000D+00 E= 7.516560D+00
MO Center= -2.1D-01, 1.1D-03, -8.9D-04, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.421277 1 Dy s 47 -2.250166 1 Dy dyy
49 -2.251281 1 Dy dzz 6 -2.237268 1 Dy s
38 -1.976347 1 Dy dxx 50 -1.983927 1 Dy dxx
41 1.709976 1 Dy dyy 43 1.712135 1 Dy dzz
114 -1.486086 1 Dy gyyzz 9 -1.466190 1 Dy s
Vector 130 Occ=0.000000D+00 E= 8.071098D+00
MO Center= -5.7D-01, 8.4D-05, 3.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 25.545857 1 Dy s 9 -21.310333 1 Dy s
105 -19.282402 1 Dy gxxyy 107 -19.279983 1 Dy gxxzz
114 -17.302966 1 Dy gyyzz 50 15.838300 1 Dy dxx
6 -15.551303 1 Dy s 53 12.605203 1 Dy dyy
55 12.602212 1 Dy dzz 102 -10.440694 1 Dy gxxxx
Vector 131 Occ=0.000000D+00 E= 8.544040D+00
MO Center= -4.0D-01, -1.0D-03, -3.4D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 33.022360 1 Dy py 83 -17.921452 1 Dy fxxy
88 -17.931475 1 Dy fyyy 90 -17.934298 1 Dy fyzz
22 17.803808 1 Dy pz 18 -12.349051 1 Dy py
24 12.264639 1 Dy py 84 -9.662581 1 Dy fxxz
89 -9.663300 1 Dy fyyz 91 -9.669566 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.544851D+00
MO Center= -4.0D-01, 1.4D-03, -2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 33.014810 1 Dy pz 84 -17.915379 1 Dy fxxz
89 -17.929573 1 Dy fyyz 91 -17.926395 1 Dy fzzz
21 -17.806016 1 Dy py 19 -12.343953 1 Dy pz
25 12.259788 1 Dy pz 83 9.662057 1 Dy fxxy
88 9.671085 1 Dy fyyy 90 9.661829 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.628107D+00
MO Center= -2.6D-01, -4.0D-04, 2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 37.709808 1 Dy px 82 -20.851965 1 Dy fxxx
85 -20.927653 1 Dy fxyy 87 -20.926220 1 Dy fxzz
23 15.083462 1 Dy px 17 -14.271574 1 Dy px
9 5.481619 1 Dy s 72 -5.276331 1 Dy fxxx
75 -5.216189 1 Dy fxyy 77 -5.218216 1 Dy fxzz
Vector 134 Occ=0.000000D+00 E= 1.413035D+01
MO Center= 1.9D+00, -7.7D-08, 2.8D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.970949 2 Cl s 122 4.532045 2 Cl s
119 -3.141519 2 Cl s 142 -2.592637 2 Cl dxx
145 -2.588882 2 Cl dyy 147 -2.588882 2 Cl dzz
151 -1.906024 2 Cl dyy 153 -1.906024 2 Cl dzz
148 -1.890096 2 Cl dxx 120 1.368111 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.752221D+01
MO Center= -4.0D-01, 5.4D-04, 2.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 32.977326 1 Dy py 22 18.529991 1 Dy pz
83 -15.635139 1 Dy fxxy 88 -15.639815 1 Dy fyyy
90 -15.639381 1 Dy fyzz 73 -12.186541 1 Dy fxxy
78 -12.182749 1 Dy fyyy 80 -12.183493 1 Dy fyzz
84 -8.785368 1 Dy fxxz 89 -8.788842 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.752425D+01
MO Center= -4.0D-01, -7.7D-04, 1.4D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.946953 1 Dy pz 21 -18.533859 1 Dy py
84 -15.620823 1 Dy fxxz 89 -15.624770 1 Dy fyyz
91 -15.625242 1 Dy fzzz 74 -12.175550 1 Dy fxxz
79 -12.173033 1 Dy fyyz 81 -12.172221 1 Dy fzzz
83 8.787310 1 Dy fxxy 88 8.789416 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.758680D+01
MO Center= -4.4D-01, 2.3D-04, -1.7D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.349064 1 Dy px 82 -18.400544 1 Dy fxxx
85 -18.398240 1 Dy fxyy 87 -18.398332 1 Dy fxzz
72 -14.036295 1 Dy fxxx 75 -14.037857 1 Dy fxyy
77 -14.037732 1 Dy fxzz 23 9.988382 1 Dy px
14 4.555621 1 Dy px 17 3.922244 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.858925D+01
MO Center= -3.8D-01, -1.3D-05, 8.8D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.437928 1 Dy s 8 -22.486265 1 Dy s
5 -21.344452 1 Dy s 9 15.267772 1 Dy s
105 13.675920 1 Dy gxxyy 107 13.675999 1 Dy gxxzz
114 12.595461 1 Dy gyyzz 38 -10.404230 1 Dy dxx
50 -10.450014 1 Dy dxx 41 -10.293186 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.568732D+01
MO Center= 1.9D+00, -8.3D-07, 1.1D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.669087 2 Cl pz 125 2.644458 2 Cl pz
127 -2.180100 2 Cl py 124 -2.159984 2 Cl py
135 -1.884527 2 Cl pz 134 1.539275 2 Cl py
138 0.991817 2 Cl pz 137 -0.810113 2 Cl py
141 -0.480733 2 Cl pz 140 0.392661 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.568737D+01
MO Center= 1.9D+00, 3.1D-07, 3.5D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.669087 2 Cl py 124 2.644459 2 Cl py
128 2.180100 2 Cl pz 125 2.159984 2 Cl pz
134 -1.884530 2 Cl py 135 -1.539277 2 Cl pz
137 0.991821 2 Cl py 138 0.810115 2 Cl pz
140 -0.480734 2 Cl py 141 -0.392662 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.697593D+01
MO Center= 1.9D+00, 1.8D-07, 1.2D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.606167 1 Dy s 123 3.569945 2 Cl px
126 3.560821 2 Cl px 50 3.166846 1 Dy dxx
133 -2.786827 2 Cl px 53 -2.162523 1 Dy dyy
55 -2.162515 1 Dy dzz 114 2.087023 1 Dy gyyzz
136 2.032987 2 Cl px 20 -1.895632 1 Dy px
Vector 142 Occ=0.000000D+00 E= 4.836982D+01
MO Center= -4.0D-01, 8.2D-06, 6.3D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.657671 1 Dy py 18 18.883425 1 Dy py
73 -16.522853 1 Dy fxxy 78 -16.522291 1 Dy fyyy
80 -16.522388 1 Dy fyzz 83 -11.466387 1 Dy fxxy
88 -11.468456 1 Dy fyyy 90 -11.468404 1 Dy fyzz
63 -9.685258 1 Dy fxxy 68 -9.684881 1 Dy fyyy
Vector 143 Occ=0.000000D+00 E= 4.837036D+01
MO Center= -4.0D-01, -3.0D-06, 2.2D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.657356 1 Dy pz 19 18.883418 1 Dy pz
74 -16.522808 1 Dy fxxz 79 -16.522343 1 Dy fyyz
81 -16.522133 1 Dy fzzz 84 -11.466193 1 Dy fxxz
89 -11.468211 1 Dy fyyz 91 -11.468327 1 Dy fzzz
64 -9.685046 1 Dy fxxz 69 -9.684542 1 Dy fyyz
Vector 144 Occ=0.000000D+00 E= 4.845448D+01
MO Center= -4.0D-01, -6.3D-06, -2.0D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.226050 1 Dy px 17 18.798932 1 Dy px
72 -16.684555 1 Dy fxxx 75 -16.682430 1 Dy fxyy
77 -16.682454 1 Dy fxzz 82 -11.879506 1 Dy fxxx
85 -11.886281 1 Dy fxyy 87 -11.886269 1 Dy fxzz
62 -9.722167 1 Dy fxxx 65 -9.723159 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.203659D+01
MO Center= -4.2D-01, 5.4D-07, -2.6D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.520551 1 Dy s 32 -33.417946 1 Dy dxx
35 -33.435092 1 Dy dyy 37 -33.435113 1 Dy dzz
4 -22.411579 1 Dy s 8 -20.539386 1 Dy s
38 -15.950765 1 Dy dxx 41 -15.857656 1 Dy dyy
43 -15.857635 1 Dy dzz 9 14.857396 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.213651D+02
MO Center= -4.0D-01, -3.5D-05, -2.8D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.440827 1 Dy py 63 13.610272 1 Dy fxxy
68 13.610372 1 Dy fyyy 70 13.610279 1 Dy fyzz
16 12.799184 1 Dy pz 64 10.595607 1 Dy fxxz
69 10.595779 1 Dy fyyz 71 10.595606 1 Dy fzzz
18 -7.963105 1 Dy py 19 -6.199257 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.213677D+02
MO Center= -4.0D-01, 5.1D-05, -5.9D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.283522 1 Dy pz 15 -13.182355 1 Dy py
64 12.652296 1 Dy fxxz 69 12.652210 1 Dy fyyz
71 12.652314 1 Dy fzzz 63 -10.912851 1 Dy fxxy
68 -10.912835 1 Dy fyyy 70 -10.912978 1 Dy fyzz
19 -7.402617 1 Dy pz 18 6.384927 1 Dy py
Vector 148 Occ=0.000000D+00 E= 1.213741D+02
MO Center= -4.0D-01, -1.6D-05, 8.5D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.892885 1 Dy px 62 16.465021 1 Dy fxxx
65 16.464867 1 Dy fxyy 67 16.464858 1 Dy fxzz
17 -9.641679 1 Dy px 16 6.952106 1 Dy pz
64 5.755139 1 Dy fxxz 69 5.755242 1 Dy fyyz
71 5.755233 1 Dy fzzz 72 5.736688 1 Dy fxxx
Vector 149 Occ=0.000000D+00 E= 1.239485D+02
MO Center= -4.1D-01, -3.8D-07, 1.6D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.317907 1 Dy s 4 -48.814136 1 Dy s
32 -48.077020 1 Dy dxx 35 -48.090472 1 Dy dyy
37 -48.090462 1 Dy dzz 3 35.000002 1 Dy s
5 20.043569 1 Dy s 8 -17.952983 1 Dy s
2 -17.495944 1 Dy s 38 -16.481946 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209093D+02
MO Center= 1.9D+00, 2.4D-09, -5.2D-09, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978760 2 Cl s 119 -1.764870 2 Cl s
117 -1.555224 2 Cl s 121 1.114555 2 Cl s
122 1.018958 2 Cl s 120 0.786526 2 Cl s
142 -0.614266 2 Cl dxx 145 -0.613706 2 Cl dyy
147 -0.613706 2 Cl dzz 148 -0.423726 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.767223D+02
MO Center= -4.0D-01, 2.2D-07, -7.3D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.224234 1 Dy s 4 -27.527371 1 Dy s
3 27.372623 1 Dy s 32 -20.915114 1 Dy dxx
35 -20.919081 1 Dy dyy 37 -20.919081 1 Dy dzz
2 -14.175233 1 Dy s 5 13.854032 1 Dy s
38 -5.928099 1 Dy dxx 41 -5.906033 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.060590D+02
MO Center= -4.0D-01, 7.7D-09, -5.0D-08, r^2= 9.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.542644 1 Dy s 3 20.238846 1 Dy s
4 -15.675583 1 Dy s 2 -13.117330 1 Dy s
32 -9.831339 1 Dy dxx 35 -9.832380 1 Dy dyy
37 -9.832381 1 Dy dzz 5 8.549443 1 Dy s
7 -2.489627 1 Dy s 38 -2.254741 1 Dy dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.757164 0.000000 0.000000 0.000012 -0.000269 0.000642
2 Cl 3.634340 0.000000 0.000000 -0.000012 0.000269 -0.000642
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 3.30 |
----------------------------------------
| WALL | 0.02 | 3.78 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -1345.30948136 -6.4D-09 0.00001 0.00001 0.00007 0.00011 1468.0
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 2.32388 -0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -1345.30948136 -6.4D-09 0.00001 0.00001 0.00007 0.00011 1468.0
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 2.32388 -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 Dy 66.0000 -0.40067404 0.00000000 0.00000000
2 Cl 17.0000 1.92321030 0.00000000 0.00000000
Atomic Mass
-----------
Dy 163.928800
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 255.4932977571
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
11.8109550368 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 2.32388 -0.25511
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 Dy | 4.39150 | 2.32388
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 1367.9s wall: 1466.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Dy Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 54
Alpha electrons : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
1.10D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1345.3094813641 4.93D-04 1.30D-04 1371.1
Total DFT energy = -1345.309481364074
One electron energy = -2493.202365740858
Coulomb energy = 1081.634736198997
Exchange-Corr. energy = -80.844053561157
Nuclear repulsion energy = 147.102201738943
Numeric. integr. density = 53.999999953178
Total iterative time = 1.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017334D+02
MO Center= 1.9D+00, -2.8D-09, 7.8D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653935 2 Cl s 117 0.411633 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.528108D+01
MO Center= -4.0D-01, -1.1D-05, 2.9D-05, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.081588 1 Dy s 5 -0.984247 1 Dy s
3 -0.582058 1 Dy s 6 -0.438521 1 Dy s
2 0.126889 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.103524D+01
MO Center= -4.0D-01, 5.4D-05, -1.7D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.490799 1 Dy py 16 0.466297 1 Dy pz
12 0.217341 1 Dy py 13 0.206492 1 Dy pz
14 -0.195847 1 Dy px 11 -0.086705 1 Dy px
21 -0.032429 1 Dy py 22 -0.030802 1 Dy pz
69 -0.026526 1 Dy fyyz 68 -0.025082 1 Dy fyyy
Vector 4 Occ=1.000000D+00 E=-1.102930D+01
MO Center= -4.0D-01, -8.5D-05, 1.6D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.487996 1 Dy py 16 -0.365062 1 Dy pz
14 0.354077 1 Dy px 12 0.216061 1 Dy py
13 -0.161632 1 Dy pz 11 0.156728 1 Dy px
21 -0.032222 1 Dy py 70 -0.025769 1 Dy fyzz
Vector 5 Occ=1.000000D+00 E=-1.101243D+01
MO Center= -4.0D-01, 2.8D-05, -1.4D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.577373 1 Dy px 16 0.382056 1 Dy pz
11 0.255440 1 Dy px 13 0.169071 1 Dy pz
15 -0.132776 1 Dy py 12 -0.058757 1 Dy py
20 -0.038387 1 Dy px 62 -0.028120 1 Dy fxxx
65 -0.027212 1 Dy fxyy 22 -0.025225 1 Dy pz
Vector 6 Occ=1.000000D+00 E=-9.648135D+00
MO Center= 1.9D+00, -1.9D-06, 6.5D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612427 2 Cl s 119 0.500766 2 Cl s
118 -0.327284 2 Cl s 117 -0.121774 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.407717D+00
MO Center= 1.9D+00, 6.8D-06, -2.2D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.232126 2 Cl px 126 0.333143 2 Cl px
125 -0.060024 2 Cl pz 133 0.052359 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.405261D+00
MO Center= 1.9D+00, -8.7D-06, 2.7D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.192238 2 Cl py 127 0.322306 2 Cl py
125 -0.315845 2 Cl pz 128 -0.085385 2 Cl pz
134 0.050684 2 Cl py 123 -0.033158 2 Cl px
Vector 9 Occ=1.000000D+00 E=-7.405247D+00
MO Center= 1.9D+00, 3.6D-06, 1.4D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.191188 2 Cl pz 128 0.322022 2 Cl pz
124 0.317050 2 Cl py 127 0.085710 2 Cl py
123 0.053299 2 Cl px 135 0.050639 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-5.965266D+00
MO Center= -4.0D-01, -2.6D-06, -2.2D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.882239 1 Dy dyz 35 0.518926 1 Dy dyy
34 0.332361 1 Dy dxz 42 0.321541 1 Dy dyz
32 -0.277267 1 Dy dxx 37 -0.242037 1 Dy dzz
41 0.188985 1 Dy dyy 33 -0.185109 1 Dy dxy
40 0.121108 1 Dy dxz 38 -0.101317 1 Dy dxx
Vector 11 Occ=1.000000D+00 E=-5.945458D+00
MO Center= -4.0D-01, 8.6D-06, -1.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.678886 1 Dy dxx 37 -0.568859 1 Dy dzz
36 0.278609 1 Dy dyz 38 0.248346 1 Dy dxx
43 -0.207261 1 Dy dzz 34 -0.185643 1 Dy dxz
33 -0.161813 1 Dy dxy 35 -0.109090 1 Dy dyy
42 0.101663 1 Dy dyz 40 -0.067627 1 Dy dxz
Vector 12 Occ=1.000000D+00 E=-5.926179D+00
MO Center= -4.0D-01, 3.4D-05, -3.6D-07, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.833672 1 Dy dyz 33 0.547740 1 Dy dxy
35 -0.461510 1 Dy dyy 37 0.331752 1 Dy dzz
42 0.304279 1 Dy dyz 34 0.233139 1 Dy dxz
39 0.200045 1 Dy dxy 41 -0.168405 1 Dy dyy
32 0.129930 1 Dy dxx 43 0.121115 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.920811D+00
MO Center= -4.0D-01, -3.3D-05, 3.9D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.088842 1 Dy dxy 39 0.397465 1 Dy dxy
34 0.375014 1 Dy dxz 36 -0.332017 1 Dy dyz
37 -0.290329 1 Dy dzz 35 0.245110 1 Dy dyy
40 0.136860 1 Dy dxz 42 -0.121082 1 Dy dyz
43 -0.105904 1 Dy dzz 41 0.089428 1 Dy dyy
Vector 14 Occ=1.000000D+00 E=-5.915385D+00
MO Center= -4.0D-01, 3.6D-06, -3.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.178571 1 Dy dxz 40 0.430442 1 Dy dxz
33 -0.427983 1 Dy dxy 36 -0.263690 1 Dy dyz
39 -0.156330 1 Dy dxy 35 -0.149816 1 Dy dyy
32 0.144583 1 Dy dxx 42 -0.096249 1 Dy dyz
46 0.093909 1 Dy dxz 41 -0.054681 1 Dy dyy
Vector 15 Occ=1.000000D+00 E=-2.259355D+00
MO Center= -4.1D-01, 1.6D-04, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721567 1 Dy s 4 -0.570791 1 Dy s
8 -0.477596 1 Dy s 3 0.268745 1 Dy s
6 0.241638 1 Dy s 9 -0.198635 1 Dy s
44 -0.170847 1 Dy dxx 47 -0.168444 1 Dy dyy
49 -0.168085 1 Dy dzz 7 -0.146365 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397687D+00
MO Center= -3.6D-01, 2.1D-04, -5.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.675168 1 Dy px 14 0.443996 1 Dy px
23 0.417415 1 Dy px 22 -0.282793 1 Dy pz
17 0.240103 1 Dy px 16 -0.192314 1 Dy pz
25 -0.167300 1 Dy pz 11 0.153970 1 Dy px
19 -0.109010 1 Dy pz 85 -0.073679 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392678D+00
MO Center= -4.0D-01, -6.0D-04, 7.5D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.660997 1 Dy py 15 0.449807 1 Dy py
24 0.392575 1 Dy py 22 0.258154 1 Dy pz
18 0.253872 1 Dy py 16 0.175690 1 Dy pz
12 0.155894 1 Dy py 25 0.153287 1 Dy pz
20 0.122660 1 Dy px 19 0.099201 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388875D+00
MO Center= -4.0D-01, 5.2D-04, -5.0D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.608768 1 Dy pz 16 0.414369 1 Dy pz
25 0.362831 1 Dy pz 21 -0.284281 1 Dy py
20 0.258978 1 Dy px 19 0.232857 1 Dy pz
15 -0.193487 1 Dy py 14 0.170390 1 Dy px
24 -0.169450 1 Dy py 23 0.161333 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.868222D-01
MO Center= 1.8D+00, 4.0D-05, -1.7D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720056 2 Cl s 120 -0.402970 2 Cl s
122 0.302679 2 Cl s 119 -0.223184 2 Cl s
20 -0.140276 1 Dy px 50 0.122789 1 Dy dxx
118 0.109120 2 Cl s 14 -0.091339 1 Dy px
23 -0.078796 1 Dy px 148 0.072270 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.741779D-01
MO Center= -4.0D-01, 6.3D-05, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.540317 1 Dy fyyz 79 0.701206 1 Dy fyyz
63 -0.688735 1 Dy fxxy 89 0.441718 1 Dy fyyz
71 -0.409671 1 Dy fzzz 73 -0.313454 1 Dy fxxy
64 -0.310722 1 Dy fxxz 65 -0.246655 1 Dy fxyy
68 0.231292 1 Dy fyyy 83 -0.197131 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.717826D-01
MO Center= -4.0D-01, -1.1D-05, 1.3D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.341332 1 Dy fyzz 67 0.678761 1 Dy fxzz
80 0.610881 1 Dy fyzz 68 -0.471529 1 Dy fyyy
65 0.431802 1 Dy fxyy 90 0.385414 1 Dy fyzz
62 -0.370170 1 Dy fxxx 66 -0.310029 1 Dy fxyz
77 0.309677 1 Dy fxzz 69 0.239284 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.691222D-01
MO Center= -4.0D-01, -6.1D-04, 7.8D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.502994 1 Dy fxyz 65 1.012791 1 Dy fxyy
64 0.785481 1 Dy fxxz 76 0.684468 1 Dy fxyz
63 -0.604968 1 Dy fxxy 75 0.461359 1 Dy fxyy
86 0.430616 1 Dy fxyz 67 -0.368583 1 Dy fxzz
74 0.357993 1 Dy fxxz 85 0.291920 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.627459D-01
MO Center= -4.0D-01, 4.2D-04, 2.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.138895 1 Dy fxxy 64 0.990492 1 Dy fxxz
70 -0.623485 1 Dy fyzz 73 0.519369 1 Dy fxxy
71 -0.471793 1 Dy fzzz 74 0.451665 1 Dy fxxz
69 0.424256 1 Dy fyyz 83 0.328318 1 Dy fxxy
66 -0.325370 1 Dy fxyz 80 -0.284226 1 Dy fyzz
Vector 24 Occ=1.000000D+00 E=-7.568213D-01
MO Center= -4.0D-01, -1.9D-04, -8.3D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.325170 1 Dy fxyz 64 -0.878882 1 Dy fxxz
63 0.854009 1 Dy fxxy 67 -0.701060 1 Dy fxzz
76 0.604605 1 Dy fxyz 69 0.521476 1 Dy fyyz
74 -0.401085 1 Dy fxxz 73 0.389744 1 Dy fxxy
86 0.382374 1 Dy fxyz 65 0.373755 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.487349D-01
MO Center= -3.9D-01, 7.2D-04, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957962 1 Dy fxzz 70 -0.863266 1 Dy fyzz
64 -0.643878 1 Dy fxxz 65 0.642164 1 Dy fxyy
62 -0.533557 1 Dy fxxx 77 0.438114 1 Dy fxzz
80 -0.394153 1 Dy fyzz 74 -0.294380 1 Dy fxxz
75 0.293937 1 Dy fxyy 87 0.282830 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.261615D-01
MO Center= -4.0D-01, -1.2D-06, -7.7D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.765605 1 Dy fxyz 65 -1.046529 1 Dy fxyy
67 0.947962 1 Dy fxzz 76 0.808664 1 Dy fxyz
86 0.519684 1 Dy fxyz 75 -0.479411 1 Dy fxyy
77 0.434102 1 Dy fxzz 85 -0.308359 1 Dy fxyy
87 0.278670 1 Dy fxzz 64 0.204770 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.535952D-01
MO Center= 1.6D+00, 1.8D-04, -8.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512562 2 Cl px 50 -0.461392 1 Dy dxx
9 -0.342199 1 Dy s 123 -0.329907 2 Cl px
139 0.257494 2 Cl px 133 0.249125 2 Cl px
53 0.188720 1 Dy dyy 55 0.187339 1 Dy dzz
8 0.169818 1 Dy s 102 0.135814 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.249128D-01
MO Center= 1.7D+00, -2.2D-04, -1.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.415245 1 Dy dxz 138 0.416480 2 Cl pz
51 -0.347235 1 Dy dxy 137 -0.348124 2 Cl py
125 -0.254531 2 Cl pz 141 0.251049 2 Cl pz
124 0.212751 2 Cl py 140 -0.209789 2 Cl py
135 0.189101 2 Cl pz 134 -0.158060 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.247975D-01
MO Center= 1.7D+00, 2.5D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.415160 1 Dy dxy 137 0.416609 2 Cl py
52 0.346841 1 Dy dxz 138 0.348204 2 Cl pz
124 -0.254590 2 Cl py 140 0.250902 2 Cl py
125 -0.212793 2 Cl pz 141 0.209761 2 Cl pz
134 0.189152 2 Cl py 135 0.158098 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.819326D-01
MO Center= -5.3D-01, 1.3D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.493574 1 Dy s 50 -0.596722 1 Dy dxx
8 -0.397720 1 Dy s 56 -0.369379 1 Dy dxx
53 0.343049 1 Dy dyy 55 0.319021 1 Dy dzz
114 -0.244644 1 Dy gyyzz 5 0.216677 1 Dy s
4 -0.165470 1 Dy s 102 0.163840 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.063026D-01
MO Center= -4.1D-01, -2.7D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.406849 1 Dy dyz 55 -0.639594 1 Dy dzz
53 0.634821 1 Dy dyy 60 0.459548 1 Dy dyz
106 -0.427253 1 Dy gxxyz 113 -0.401385 1 Dy gyyyz
115 -0.403164 1 Dy gyzzz 36 -0.291779 1 Dy dyz
59 0.211014 1 Dy dyy 61 -0.205276 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.019437D-01
MO Center= -4.1D-01, 3.5D-04, -3.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.271675 1 Dy dyz 53 -0.702546 1 Dy dyy
55 0.702125 1 Dy dzz 60 0.426819 1 Dy dyz
106 -0.387692 1 Dy gxxyz 113 -0.364659 1 Dy gyyyz
115 -0.364400 1 Dy gyzzz 36 -0.261438 1 Dy dyz
61 0.236634 1 Dy dzz 59 -0.234823 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.792548D-01
MO Center= -5.3D-01, -3.1D-03, -6.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.733681 1 Dy dxy 57 0.632045 1 Dy dxy
103 -0.503724 1 Dy gxxxy 108 -0.490376 1 Dy gxyyy
110 -0.491010 1 Dy gxyzz 33 -0.362244 1 Dy dxy
52 0.335605 1 Dy dxz 45 0.210485 1 Dy dxy
140 -0.207200 2 Cl py 27 -0.176825 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.790468D-01
MO Center= -5.3D-01, 5.5D-03, 2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.731047 1 Dy dxz 58 0.631394 1 Dy dxz
104 -0.502241 1 Dy gxxxz 109 -0.490047 1 Dy gxyyz
111 -0.489803 1 Dy gxzzz 34 -0.361584 1 Dy dxz
51 -0.334636 1 Dy dxy 46 0.209995 1 Dy dxz
141 -0.207153 2 Cl pz 28 -0.175225 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.578450D-01
MO Center= -1.2D+00, 1.2D-03, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.743978 1 Dy dxx 9 0.436563 1 Dy s
26 -0.337466 1 Dy px 56 0.322530 1 Dy dxx
55 -0.299053 1 Dy dzz 53 -0.291949 1 Dy dyy
122 -0.264546 2 Cl s 20 0.259047 1 Dy px
29 -0.215488 1 Dy px 139 0.213313 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.008997D-01
MO Center= -2.5D-01, -6.7D-04, -4.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.608576 1 Dy py 51 0.508076 1 Dy dxy
30 0.471178 1 Dy py 28 0.356784 1 Dy pz
52 0.298550 1 Dy dxz 31 0.276126 1 Dy pz
21 -0.188114 1 Dy py 140 -0.157468 2 Cl py
137 -0.142887 2 Cl py 103 -0.141779 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.003524D-01
MO Center= -2.5D-01, -1.2D-03, 5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.606666 1 Dy pz 52 0.504355 1 Dy dxz
31 0.474420 1 Dy pz 27 -0.355683 1 Dy py
51 -0.295049 1 Dy dxy 30 -0.278253 1 Dy py
22 -0.187613 1 Dy pz 141 -0.156581 2 Cl pz
138 -0.142578 2 Cl pz 104 -0.140798 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.197384D-01
MO Center= 1.3D+00, 1.3D-04, 5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.230079 1 Dy s 29 1.169148 1 Dy px
129 -0.752231 2 Cl s 122 -0.616555 2 Cl s
9 -0.546130 1 Dy s 50 0.527716 1 Dy dxx
56 0.451218 1 Dy dxx 26 0.341380 1 Dy px
130 0.299084 2 Cl px 139 0.188542 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.238698D-02
MO Center= -2.0D+00, 6.0D-04, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.133540 1 Dy s 10 -1.880015 1 Dy s
29 0.754150 1 Dy px 122 -0.583121 2 Cl s
53 -0.374049 1 Dy dyy 55 -0.373102 1 Dy dzz
129 -0.331171 2 Cl s 59 -0.273720 1 Dy dyy
61 -0.274542 1 Dy dzz 139 0.247641 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.379047D-02
MO Center= 2.1D+00, 4.2D-03, -6.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.204701 2 Cl pz 131 -0.822186 2 Cl py
28 -0.657118 1 Dy pz 52 -0.561704 1 Dy dxz
27 0.449161 1 Dy py 141 -0.420306 2 Cl pz
51 0.383374 1 Dy dxy 140 0.286894 2 Cl py
109 0.245543 1 Dy gxyyz 111 0.245162 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.370066D-02
MO Center= 2.1D+00, -3.8D-03, -2.6D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.198618 2 Cl py 132 0.818744 2 Cl pz
27 -0.667148 1 Dy py 51 -0.556986 1 Dy dxy
28 -0.455001 1 Dy pz 140 -0.417987 2 Cl py
52 -0.380436 1 Dy dxz 141 -0.285471 2 Cl pz
108 0.242798 1 Dy gxyyy 110 0.243262 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.656717D-02
MO Center= 1.4D+00, 1.9D-03, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.767410 2 Cl s 29 -1.836176 1 Dy px
10 -1.634101 1 Dy s 122 -1.418404 2 Cl s
9 -0.866907 1 Dy s 139 -0.652579 2 Cl px
53 0.407834 1 Dy dyy 55 0.404969 1 Dy dzz
50 -0.395982 1 Dy dxx 114 -0.305159 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.720951D-02
MO Center= -9.0D-01, 4.1D-03, 2.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.570689 1 Dy py 30 -1.552392 1 Dy py
28 0.917996 1 Dy pz 31 -0.907716 1 Dy pz
131 0.841335 2 Cl py 51 -0.569466 1 Dy dxy
132 0.492446 2 Cl pz 93 -0.399127 1 Dy fxxy
140 -0.373335 2 Cl py 24 0.369867 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.700585D-02
MO Center= -9.0D-01, -7.0D-03, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.579212 1 Dy pz 31 -1.552058 1 Dy pz
27 -0.923745 1 Dy py 30 0.907444 1 Dy py
132 0.832563 2 Cl pz 52 -0.564058 1 Dy dxz
131 -0.486272 2 Cl py 94 -0.401251 1 Dy fxxz
25 0.372900 1 Dy pz 99 -0.373318 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.544044D-02
MO Center= 2.1D+00, -3.1D-04, -5.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.432123 2 Cl s 130 -2.644398 2 Cl px
122 -2.508633 2 Cl s 10 -1.659385 1 Dy s
29 -1.543223 1 Dy px 9 -1.047300 1 Dy s
121 0.477856 2 Cl s 59 -0.475405 1 Dy dyy
61 -0.475383 1 Dy dzz 151 0.444231 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.479208D-02
MO Center= -3.4D-01, 1.4D-04, -2.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.697928 1 Dy dyz 106 -1.773990 1 Dy gxxyz
113 -1.750958 1 Dy gyyyz 115 -1.751991 1 Dy gyzzz
53 1.723396 1 Dy dyy 55 -1.612496 1 Dy dzz
60 -1.545707 1 Dy dyz 107 0.812493 1 Dy gxxzz
112 -0.811411 1 Dy gyyyy 105 -0.787876 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.704820D-02
MO Center= -3.4D-01, 3.3D-06, 2.9D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.368832 1 Dy dyz 55 1.918112 1 Dy dzz
53 -1.837521 1 Dy dyy 106 -1.616948 1 Dy gxxyz
113 -1.595811 1 Dy gyyyz 115 -1.595869 1 Dy gyzzz
60 -1.390514 1 Dy dyz 105 0.910049 1 Dy gxxyy
116 -0.905122 1 Dy gzzzz 107 -0.892618 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.937723D-02
MO Center= 1.9D-01, -1.3D-04, 7.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.588727 1 Dy s 26 2.599940 1 Dy px
29 -1.283961 1 Dy px 50 1.174639 1 Dy dxx
55 -0.940438 1 Dy dzz 53 -0.895360 1 Dy dyy
139 0.827024 2 Cl px 122 -0.821374 2 Cl s
10 -0.713926 1 Dy s 114 0.709852 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.219820D-02
MO Center= -5.3D-02, 3.7D-03, 1.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.957543 1 Dy dxy 57 -2.653122 1 Dy dxy
103 -2.357998 1 Dy gxxxy 108 -2.343454 1 Dy gxyyy
110 -2.342285 1 Dy gxyzz 131 0.772019 2 Cl py
52 -0.732011 1 Dy dxz 30 -0.655932 1 Dy py
45 -0.596922 1 Dy dxy 58 0.391449 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.228732D-02
MO Center= -5.4D-02, -3.7D-03, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.960223 1 Dy dxz 58 -2.653137 1 Dy dxz
104 -2.359341 1 Dy gxxxz 109 -2.343707 1 Dy gxyyz
111 -2.344767 1 Dy gxzzz 132 0.771602 2 Cl pz
51 0.731306 1 Dy dxy 31 -0.655568 1 Dy pz
46 -0.597631 1 Dy dxz 57 -0.391462 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.382588D-01
MO Center= -1.9D-01, -1.6D-04, 5.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.522905 2 Cl s 9 -4.077055 1 Dy s
26 -4.096364 1 Dy px 122 2.965846 2 Cl s
56 -2.816625 1 Dy dxx 10 -2.209139 1 Dy s
29 -2.063054 1 Dy px 139 -1.819335 2 Cl px
53 -1.661570 1 Dy dyy 55 -1.666522 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.111010D-01
MO Center= 9.5D-02, 2.5D-04, -6.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.259832 1 Dy s 56 -5.175186 1 Dy dxx
129 4.157806 2 Cl s 59 -3.930600 1 Dy dyy
61 -3.930081 1 Dy dzz 26 -2.167828 1 Dy px
130 -2.050450 2 Cl px 8 -1.451295 1 Dy s
29 -1.128249 1 Dy px 53 -1.086706 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.496453D-01
MO Center= 1.5D+00, -5.1D-04, 5.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.410885 2 Cl s 9 -3.356832 1 Dy s
139 -2.912131 2 Cl px 130 1.595204 2 Cl px
53 1.532082 1 Dy dyy 55 1.528946 1 Dy dzz
121 -1.397514 2 Cl s 50 1.344967 1 Dy dxx
114 -1.219493 1 Dy gyyzz 92 -1.129889 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.563791D-01
MO Center= 1.4D+00, 1.3D-03, 1.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.437318 1 Dy fxxy 149 -1.136540 2 Cl dxy
51 0.950969 1 Dy dxy 131 0.795479 2 Cl py
140 -0.664877 2 Cl py 108 -0.639943 1 Dy gxyyy
110 -0.640118 1 Dy gxyzz 27 -0.629374 1 Dy py
24 -0.542868 1 Dy py 103 -0.526900 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.564257D-01
MO Center= 1.4D+00, -1.5D-04, -4.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.437213 1 Dy fxxz 150 -1.136344 2 Cl dxz
52 0.951234 1 Dy dxz 132 0.796276 2 Cl pz
141 -0.666178 2 Cl pz 109 -0.640521 1 Dy gxyyz
111 -0.640167 1 Dy gxzzz 28 -0.630194 1 Dy pz
25 -0.543944 1 Dy pz 104 -0.526980 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.607229D-01
MO Center= 1.6D+00, -1.9D-04, -4.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045840 2 Cl dyz 96 0.931739 1 Dy fxyz
54 0.514898 1 Dy dyz 151 0.466606 2 Cl dyy
153 -0.468127 2 Cl dzz 95 0.415375 1 Dy fxyy
97 -0.417415 1 Dy fxzz 60 -0.305048 1 Dy dyz
113 -0.279432 1 Dy gyyyz 115 -0.279306 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.611161D-01
MO Center= 1.6D+00, -4.3D-04, -6.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936428 2 Cl dyz 96 0.822066 1 Dy fxyz
151 -0.524217 2 Cl dyy 153 0.523533 2 Cl dzz
54 0.467380 1 Dy dyz 95 -0.460308 1 Dy fxyy
97 0.459415 1 Dy fxzz 60 -0.274250 1 Dy dyz
55 0.262395 1 Dy dzz 53 -0.260299 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205500D-01
MO Center= 1.8D+00, 2.0D-03, -2.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.876956 2 Cl pz 140 -1.391647 2 Cl py
132 -1.223644 2 Cl pz 131 0.907356 2 Cl py
138 -0.838531 2 Cl pz 137 0.621724 2 Cl py
52 -0.397770 1 Dy dxz 31 0.369982 1 Dy pz
51 0.294767 1 Dy dxy 94 0.287886 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206849D-01
MO Center= 1.8D+00, -1.2D-03, -4.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.877041 2 Cl py 141 1.391490 2 Cl pz
131 -1.224216 2 Cl py 132 -0.907437 2 Cl pz
137 -0.838671 2 Cl py 138 -0.621719 2 Cl pz
51 -0.399906 1 Dy dxy 30 0.368981 1 Dy py
52 -0.296614 1 Dy dxz 93 0.284124 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.602967D-01
MO Center= 2.1D+00, -1.1D-03, 4.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.015511 2 Cl s 129 -4.746431 2 Cl s
121 -3.076731 2 Cl s 9 2.381285 1 Dy s
148 -2.238913 2 Cl dxx 151 -1.638952 2 Cl dyy
153 -1.639182 2 Cl dzz 26 1.504355 1 Dy px
10 1.316415 1 Dy s 139 1.219507 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.375875D-01
MO Center= -4.4D-01, -1.6D-03, -7.8D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.697211 1 Dy py 98 -2.957046 1 Dy fyyy
100 -2.951683 1 Dy fyzz 27 2.916904 1 Dy py
93 -2.689465 1 Dy fxxy 25 2.225469 1 Dy pz
83 -1.973677 1 Dy fxxy 88 -1.955076 1 Dy fyyy
90 -1.956018 1 Dy fyzz 99 -1.881630 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.382937D-01
MO Center= -4.4D-01, 1.9D-03, -3.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.704444 1 Dy pz 101 -2.965674 1 Dy fzzz
99 -2.938984 1 Dy fyyz 28 2.916489 1 Dy pz
94 -2.693857 1 Dy fxxz 24 -2.228426 1 Dy py
84 -1.976253 1 Dy fxxz 89 -1.960330 1 Dy fyyz
91 -1.957441 1 Dy fzzz 22 1.833356 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.429135D-01
MO Center= -4.1D-01, 1.8D-04, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391067 1 Dy fyyz 101 -0.859502 1 Dy fzzz
69 -0.489611 1 Dy fyyz 89 -0.250017 1 Dy fyyz
100 -0.236473 1 Dy fyzz 24 0.173865 1 Dy py
71 0.162322 1 Dy fzzz 27 0.134068 1 Dy py
93 -0.129750 1 Dy fxxy 98 -0.105001 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.434034D-01
MO Center= -4.1D-01, 7.3D-05, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482746 1 Dy fyzz 98 -0.770410 1 Dy fyyy
70 -0.489866 1 Dy fyzz 90 -0.192206 1 Dy fyzz
68 0.164049 1 Dy fyyy 101 -0.105522 1 Dy fzzz
88 0.102159 1 Dy fyyy 25 0.091189 1 Dy pz
122 -0.074822 2 Cl s 110 -0.073484 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.701078D-01
MO Center= 4.3D-01, -4.3D-04, 2.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.745101 2 Cl s 9 -8.216511 1 Dy s
26 -4.971166 1 Dy px 121 -3.623920 2 Cl s
23 -2.929820 1 Dy px 92 2.590085 1 Dy fxxx
139 -2.556019 2 Cl px 97 2.347113 1 Dy fxzz
95 2.328735 1 Dy fxyy 53 2.121576 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.864887D-01
MO Center= -1.3D-01, 2.5D-05, -2.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830903 1 Dy fxyz 95 1.293382 1 Dy fxyy
97 -1.234442 1 Dy fxzz 66 -0.566305 1 Dy fxyz
152 -0.446953 2 Cl dyz 54 -0.267918 1 Dy dyz
67 0.253809 1 Dy fxzz 65 -0.251873 1 Dy fxyy
86 -0.227557 1 Dy fxyz 151 -0.220386 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.895272D-01
MO Center= -1.4D-01, -1.8D-05, -6.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535336 1 Dy fxyz 97 1.426763 1 Dy fxzz
95 -1.412602 1 Dy fxyy 66 -0.514190 1 Dy fxyz
152 -0.394958 2 Cl dyz 65 0.288172 1 Dy fxyy
67 -0.287687 1 Dy fxzz 54 -0.237814 1 Dy dyz
153 -0.225932 2 Cl dzz 86 -0.215558 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.199098D-01
MO Center= 6.7D-01, 2.0D-05, 9.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.588914 1 Dy s 56 -5.852742 1 Dy dxx
59 -4.548442 1 Dy dyy 61 -4.547835 1 Dy dzz
53 -4.262315 1 Dy dyy 55 -4.266771 1 Dy dzz
95 3.774583 1 Dy fxyy 97 3.777005 1 Dy fxzz
26 -3.731438 1 Dy px 23 -3.414459 1 Dy px
Vector 69 Occ=0.000000D+00 E= 6.570242D-01
MO Center= 8.3D-02, -5.1D-04, 6.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.634786 1 Dy dxy 93 -2.464199 1 Dy fxxy
108 -1.793748 1 Dy gxyyy 110 -1.793440 1 Dy gxyzz
103 -1.346952 1 Dy gxxxy 149 -1.039705 2 Cl dxy
57 -1.015125 1 Dy dxy 45 -0.795914 1 Dy dxy
140 0.766093 2 Cl py 52 0.736788 1 Dy dxz
Vector 70 Occ=0.000000D+00 E= 6.572164D-01
MO Center= 8.2D-02, 4.2D-04, 2.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.633021 1 Dy dxz 94 -2.463245 1 Dy fxxz
109 -1.792281 1 Dy gxyyz 111 -1.792707 1 Dy gxzzz
104 -1.345976 1 Dy gxxxz 150 -1.039326 2 Cl dxz
58 -1.014736 1 Dy dxz 46 -0.795364 1 Dy dxz
141 0.765944 2 Cl pz 51 -0.736008 1 Dy dxy
Vector 71 Occ=0.000000D+00 E= 7.961091D-01
MO Center= -2.1D-01, 2.5D-05, -4.6D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.322659 1 Dy s 122 -7.193558 2 Cl s
50 -4.284510 1 Dy dxx 59 -2.946785 1 Dy dyy
61 -2.945203 1 Dy dzz 26 2.722709 1 Dy px
129 -2.452885 2 Cl s 121 2.399075 2 Cl s
139 2.400084 2 Cl px 102 2.190552 1 Dy gxxxx
Vector 72 Occ=0.000000D+00 E= 9.213555D-01
MO Center= -5.1D-01, 1.4D-04, -2.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 70.922735 1 Dy s 53 -20.921725 1 Dy dyy
55 -20.895436 1 Dy dzz 56 -20.174315 1 Dy dxx
59 -19.911500 1 Dy dyy 61 -19.913719 1 Dy dzz
50 -18.619324 1 Dy dxx 114 11.081140 1 Dy gyyzz
105 9.898730 1 Dy gxxyy 107 9.882599 1 Dy gxxzz
Vector 73 Occ=0.000000D+00 E= 1.043664D+00
MO Center= -4.0D-01, -8.2D-05, 5.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.448312 1 Dy dyz 106 -10.545102 1 Dy gxxyz
113 -10.527811 1 Dy gyyyz 115 -10.526092 1 Dy gyzzz
55 -7.965894 1 Dy dzz 53 7.885442 1 Dy dyy
48 -5.043275 1 Dy dyz 107 4.813307 1 Dy gxxzz
116 4.790358 1 Dy gzzzz 105 -4.766499 1 Dy gxxyy
Vector 74 Occ=0.000000D+00 E= 1.048987D+00
MO Center= -4.0D-01, -1.5D-05, -5.6D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.907135 1 Dy dyz 106 -9.618756 1 Dy gxxyz
113 -9.605375 1 Dy gyyyz 115 -9.604862 1 Dy gyzzz
53 -8.763966 1 Dy dyy 55 8.746466 1 Dy dzz
105 5.299853 1 Dy gxxyy 107 -5.288204 1 Dy gxxzz
112 5.287943 1 Dy gyyyy 116 -5.285339 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.164673D+00
MO Center= -2.9D-01, 1.4D-04, 1.9D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.887902 1 Dy dxy 103 -14.662878 1 Dy gxxxy
108 -13.970497 1 Dy gxyyy 110 -13.969413 1 Dy gxyzz
45 -6.907026 1 Dy dxy 52 4.260986 1 Dy dxz
104 -2.615438 1 Dy gxxxz 109 -2.501329 1 Dy gxyyz
111 -2.488887 1 Dy gxzzz 57 -2.105200 1 Dy dxy
Vector 76 Occ=0.000000D+00 E= 1.165016D+00
MO Center= -2.9D-01, -3.1D-04, -2.8D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 23.890835 1 Dy dxz 104 -14.665225 1 Dy gxxxz
109 -13.972251 1 Dy gxyyz 111 -13.972845 1 Dy gxzzz
46 -6.907577 1 Dy dxz 51 -4.259169 1 Dy dxy
103 2.614504 1 Dy gxxxy 110 2.501408 1 Dy gxyzz
108 2.487438 1 Dy gxyyy 58 -2.104975 1 Dy dxz
Vector 77 Occ=0.000000D+00 E= 1.293651D+00
MO Center= -6.9D-02, 2.9D-05, 2.7D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.788117 1 Dy s 53 -14.126856 1 Dy dyy
55 -14.144817 1 Dy dzz 114 12.576600 1 Dy gyyzz
112 6.284279 1 Dy gyyyy 116 6.295103 1 Dy gzzzz
56 -6.244392 1 Dy dxx 59 -4.906645 1 Dy dyy
61 -4.905446 1 Dy dzz 122 -4.365305 2 Cl s
Vector 78 Occ=0.000000D+00 E= 1.478593D+00
MO Center= -4.0D-01, -1.1D-05, 5.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.643630 1 Dy gyyyz 115 -2.598982 1 Dy gyzzz
114 2.037955 1 Dy gyyzz 116 -0.355064 1 Dy gzzzz
112 -0.337253 1 Dy gyyyy 110 0.182023 1 Dy gxyzz
106 -0.153647 1 Dy gxxyz 25 -0.090333 1 Dy pz
107 0.064859 1 Dy gxxzz 9 0.056925 1 Dy s
Vector 79 Occ=0.000000D+00 E= 1.478600D+00
MO Center= -4.0D-01, -1.1D-05, 5.5D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.895132 1 Dy gyyzz 115 1.379230 1 Dy gyzzz
113 -1.351772 1 Dy gyyyz 112 -0.683263 1 Dy gyyyy
116 -0.665667 1 Dy gzzzz 9 -0.170388 1 Dy s
109 -0.161773 1 Dy gxyyz 50 0.099658 1 Dy dxx
24 0.092570 1 Dy py 107 -0.092105 1 Dy gxxzz
Vector 80 Occ=0.000000D+00 E= 1.491200D+00
MO Center= -3.9D-01, -7.5D-04, -3.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.897690 1 Dy gxyyz 111 -1.942063 1 Dy gxzzz
110 1.292345 1 Dy gxyzz 105 -0.863891 1 Dy gxxyy
107 0.804939 1 Dy gxxzz 106 -0.778557 1 Dy gxxyz
108 -0.405807 1 Dy gxyyy 115 0.211426 1 Dy gyzzz
116 -0.194405 1 Dy gzzzz 9 -0.161372 1 Dy s
Vector 81 Occ=0.000000D+00 E= 1.491383D+00
MO Center= -3.9D-01, 1.3D-03, -3.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.803973 1 Dy gxyzz 108 -1.962247 1 Dy gxyyy
106 -1.722820 1 Dy gxxyz 109 -1.576170 1 Dy gxyyz
111 0.524796 1 Dy gxzzz 9 -0.475673 1 Dy s
115 0.405080 1 Dy gyzzz 122 0.300578 2 Cl s
105 -0.282908 1 Dy gxxyy 113 0.245848 1 Dy gyyyz
Vector 82 Occ=0.000000D+00 E= 1.493008D+00
MO Center= -3.5D-01, -5.7D-04, 4.1D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.552357 1 Dy gxxyz 107 -2.110124 1 Dy gxxzz
105 1.998211 1 Dy gxxyy 110 1.865467 1 Dy gxyzz
109 1.183389 1 Dy gxyyz 115 -0.893513 1 Dy gyzzz
113 -0.807817 1 Dy gyyyz 108 -0.565274 1 Dy gxyyy
111 -0.455710 1 Dy gxzzz 112 -0.426647 1 Dy gyyyy
Vector 83 Occ=0.000000D+00 E= 1.494812D+00
MO Center= -3.5D-01, -1.7D-04, 1.3D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.316145 1 Dy gxxyz 105 -2.419560 1 Dy gxxyy
107 2.391450 1 Dy gxxzz 109 -0.851390 1 Dy gxyyz
113 -0.818849 1 Dy gyyyz 115 -0.776202 1 Dy gyzzz
110 0.654758 1 Dy gxyzz 116 -0.459576 1 Dy gzzzz
112 0.428526 1 Dy gyyyy 111 0.310773 1 Dy gxzzz
Vector 84 Occ=0.000000D+00 E= 1.499137D+00
MO Center= 1.0D+00, 1.5D-04, -1.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.443633 1 Dy s 122 -10.038237 2 Cl s
50 -6.753449 1 Dy dxx 53 -4.170859 1 Dy dyy
55 -4.171520 1 Dy dzz 23 3.641179 1 Dy px
59 -3.629670 1 Dy dyy 61 -3.629689 1 Dy dzz
151 3.375188 2 Cl dyy 153 3.375437 2 Cl dzz
Vector 85 Occ=0.000000D+00 E= 1.541846D+00
MO Center= -1.3D-01, -7.0D-06, 7.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.729042 1 Dy py 110 -2.970348 1 Dy gxyzz
108 -2.950801 1 Dy gxyyy 103 2.002966 1 Dy gxxxy
88 -1.650003 1 Dy fyyy 90 -1.649569 1 Dy fyzz
98 -1.635815 1 Dy fyyy 100 -1.636188 1 Dy fyzz
51 1.546414 1 Dy dxy 93 -1.396962 1 Dy fxxy
Vector 86 Occ=0.000000D+00 E= 1.541947D+00
MO Center= -1.2D-01, -2.0D-04, 1.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.679261 1 Dy pz 109 -2.965951 1 Dy gxyyz
111 -2.956586 1 Dy gxzzz 104 2.005472 1 Dy gxxxz
89 -1.629313 1 Dy fyyz 91 -1.629436 1 Dy fzzz
99 -1.614908 1 Dy fyyz 101 -1.614789 1 Dy fzzz
52 1.548096 1 Dy dxz 94 -1.375062 1 Dy fxxz
Vector 87 Occ=0.000000D+00 E= 1.573504D+00
MO Center= -5.9D-01, -3.0D-03, 2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 26.969174 1 Dy s 50 -12.984838 1 Dy dxx
23 -11.634319 1 Dy px 53 -10.911104 1 Dy dyy
55 -10.902228 1 Dy dzz 105 8.636753 1 Dy gxxyy
107 8.629838 1 Dy gxxzz 56 -7.632567 1 Dy dxx
59 -7.410550 1 Dy dyy 61 -7.411033 1 Dy dzz
Vector 88 Occ=0.000000D+00 E= 1.594608D+00
MO Center= -3.6D-01, -7.9D-03, -3.7D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.373279 1 Dy py 25 6.478926 1 Dy pz
93 -4.852692 1 Dy fxxy 83 -4.801375 1 Dy fxxy
98 -4.773231 1 Dy fyyy 100 -4.774227 1 Dy fyzz
88 -4.699149 1 Dy fyyy 90 -4.697524 1 Dy fyzz
94 -2.764630 1 Dy fxxz 84 -2.735020 1 Dy fxxz
Vector 89 Occ=0.000000D+00 E= 1.595641D+00
MO Center= -3.7D-01, 1.1D-02, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.379961 1 Dy pz 24 -6.498553 1 Dy py
94 -4.852973 1 Dy fxxz 84 -4.804662 1 Dy fxxz
99 -4.776322 1 Dy fyyz 101 -4.775187 1 Dy fzzz
89 -4.701724 1 Dy fyyz 91 -4.703570 1 Dy fzzz
93 2.771058 1 Dy fxxy 83 2.743874 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.678554D+00
MO Center= 4.8D-01, -4.6D-04, 1.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 48.284682 1 Dy s 53 -19.221261 1 Dy dyy
55 -19.212077 1 Dy dzz 50 -19.100254 1 Dy dxx
114 13.395127 1 Dy gyyzz 59 -12.798193 1 Dy dyy
61 -12.798693 1 Dy dzz 56 -12.704938 1 Dy dxx
105 11.069838 1 Dy gxxyy 107 11.062442 1 Dy gxxzz
Vector 91 Occ=0.000000D+00 E= 1.920387D+00
MO Center= 3.8D-01, -7.7D-05, 2.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 33.189022 1 Dy s 50 -16.638994 1 Dy dxx
53 -12.813885 1 Dy dyy 55 -12.782014 1 Dy dzz
105 10.965474 1 Dy gxxyy 107 10.944529 1 Dy gxxzz
59 -8.759047 1 Dy dyy 61 -8.760624 1 Dy dzz
114 8.103303 1 Dy gyyzz 56 -8.008654 1 Dy dxx
Vector 92 Occ=0.000000D+00 E= 2.110682D+00
MO Center= 1.7D+00, -2.5D-04, -2.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.219234 1 Dy dxy 137 -1.972412 2 Cl py
108 -1.935228 1 Dy gxyyy 110 -1.934854 1 Dy gxyzz
134 1.801308 2 Cl py 140 1.255094 2 Cl py
83 1.000695 1 Dy fxxy 103 -0.747586 1 Dy gxxxy
124 -0.701139 2 Cl py 24 -0.677414 1 Dy py
Vector 93 Occ=0.000000D+00 E= 2.110732D+00
MO Center= 1.7D+00, 5.5D-04, -2.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.213291 1 Dy dxz 138 -1.972996 2 Cl pz
109 -1.930718 1 Dy gxyyz 111 -1.931650 1 Dy gxzzz
135 1.801796 2 Cl pz 141 1.255230 2 Cl pz
84 0.997290 1 Dy fxxz 104 -0.743279 1 Dy gxxxz
125 -0.701319 2 Cl pz 25 -0.677925 1 Dy pz
Vector 94 Occ=0.000000D+00 E= 2.134451D+00
MO Center= 8.3D-01, -8.4D-04, 5.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.543516 1 Dy fxyz 96 -1.190374 1 Dy fxyz
85 1.139074 1 Dy fxyy 87 -1.138327 1 Dy fxzz
146 1.029974 2 Cl dyz 54 0.936095 1 Dy dyz
66 -0.804926 1 Dy fxyz 113 -0.732248 1 Dy gyyyz
115 -0.732610 1 Dy gyzzz 152 -0.622017 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.140081D+00
MO Center= 9.5D-01, 7.5D-05, 4.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.133030 1 Dy fxyz 85 -1.190322 1 Dy fxyy
87 1.191038 1 Dy fxzz 96 -0.975481 1 Dy fxyz
146 0.969740 2 Cl dyz 54 0.842711 1 Dy dyz
66 -0.679656 1 Dy fxyz 113 -0.663873 1 Dy gyyyz
115 -0.663817 1 Dy gyzzz 152 -0.592060 2 Cl dyz
Vector 96 Occ=0.000000D+00 E= 2.176395D+00
MO Center= -4.0D-01, 2.5D-04, -4.3D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.117147 1 Dy fyyz 99 -1.654710 1 Dy fyyz
91 -1.035350 1 Dy fzzz 69 -0.964644 1 Dy fyyz
79 -0.555835 1 Dy fyyz 101 0.545493 1 Dy fzzz
71 0.319310 1 Dy fzzz 51 -0.228459 1 Dy dxy
81 0.183603 1 Dy fzzz 103 0.158303 1 Dy gxxxy
Vector 97 Occ=0.000000D+00 E= 2.178312D+00
MO Center= -4.0D-01, 1.1D-04, -1.9D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.110519 1 Dy fyzz 100 -1.648457 1 Dy fyzz
88 -1.044038 1 Dy fyyy 70 -0.962644 1 Dy fyzz
80 -0.555890 1 Dy fyzz 98 0.551552 1 Dy fyyy
68 0.322717 1 Dy fyyy 50 -0.293260 1 Dy dxx
114 -0.238898 1 Dy gyyzz 102 0.201919 1 Dy gxxxx
Vector 98 Occ=0.000000D+00 E= 2.203473D+00
MO Center= -3.9D-01, 3.1D-04, -6.0D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.961807 1 Dy dyz 106 -12.298338 1 Dy gxxyz
113 -12.261606 1 Dy gyyyz 115 -12.260747 1 Dy gyzzz
53 8.140009 1 Dy dyy 55 -8.154294 1 Dy dzz
107 5.705132 1 Dy gxxzz 112 -5.587059 1 Dy gyyyy
116 5.535750 1 Dy gzzzz 105 -5.451985 1 Dy gxxyy
Vector 99 Occ=0.000000D+00 E= 2.209353D+00
MO Center= -1.7D-01, -2.9D-03, 7.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 13.899784 1 Dy dyz 106 -9.515282 1 Dy gxxyz
113 -9.493576 1 Dy gyyyz 115 -9.492775 1 Dy gyzzz
55 7.638815 1 Dy dzz 53 -7.597714 1 Dy dyy
105 5.286223 1 Dy gxxyy 116 -5.229414 1 Dy gzzzz
112 5.175739 1 Dy gyyyy 107 -5.149349 1 Dy gxxzz
Vector 100 Occ=0.000000D+00 E= 2.209597D+00
MO Center= 2.0D-01, 4.1D-03, -8.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.253477 1 Dy dyz 51 -7.338497 1 Dy dxy
106 -5.670713 1 Dy gxxyz 113 -5.632544 1 Dy gyyyz
115 -5.633301 1 Dy gyzzz 108 4.899927 1 Dy gxyyy
110 4.899773 1 Dy gxyzz 103 4.819026 1 Dy gxxxy
53 -4.769892 1 Dy dyy 55 4.735879 1 Dy dzz
Vector 101 Occ=0.000000D+00 E= 2.210176D+00
MO Center= 4.1D-01, -1.4D-03, -7.6D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.501374 1 Dy dxz 109 -5.678769 1 Dy gxyyz
111 -5.678870 1 Dy gxzzz 104 -5.579644 1 Dy gxxxz
51 -3.441023 1 Dy dxy 108 2.298592 1 Dy gxyyy
110 2.298941 1 Dy gxyzz 103 2.258407 1 Dy gxxxy
84 2.140883 1 Dy fxxz 54 -2.112141 1 Dy dyz
Vector 102 Occ=0.000000D+00 E= 2.244329D+00
MO Center= 6.6D-01, -1.2D-04, -2.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.810058 1 Dy fxyz 96 -1.675953 1 Dy fxyz
50 -1.472204 1 Dy dxx 85 1.274388 1 Dy fxyy
87 -1.218011 1 Dy fxzz 107 1.033760 1 Dy gxxzz
95 -0.978517 1 Dy fxyy 146 -0.969894 2 Cl dyz
9 0.874897 1 Dy s 102 0.875173 1 Dy gxxxx
Vector 103 Occ=0.000000D+00 E= 2.246937D+00
MO Center= 1.8D-01, -3.0D-04, -1.6D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.947973 1 Dy dxx 9 -7.702385 1 Dy s
102 -7.685160 1 Dy gxxxx 105 -5.730664 1 Dy gxxyy
107 -5.564858 1 Dy gxxzz 114 5.149536 1 Dy gyyzz
122 3.775644 2 Cl s 55 -2.739316 1 Dy dzz
116 2.621246 1 Dy gzzzz 53 -2.586831 1 Dy dyy
Vector 104 Occ=0.000000D+00 E= 2.251358D+00
MO Center= 5.4D-01, 1.3D-05, -2.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.646451 1 Dy fxyz 96 -1.556482 1 Dy fxyz
85 -1.487029 1 Dy fxyy 87 1.475599 1 Dy fxzz
95 0.927690 1 Dy fxyy 97 -0.814754 1 Dy fxzz
146 -0.815450 2 Cl dyz 66 -0.804973 1 Dy fxyz
106 -0.688302 1 Dy gxxyz 52 0.664072 1 Dy dxz
Vector 105 Occ=0.000000D+00 E= 2.270298D+00
MO Center= -1.8D-01, -9.3D-05, 1.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.117860 1 Dy dxy 108 -17.032501 1 Dy gxyyy
110 -17.032197 1 Dy gxyzz 103 -16.910660 1 Dy gxxxy
45 -4.279287 1 Dy dxy 57 -1.364859 1 Dy dxy
39 0.983481 1 Dy dxy 33 -0.713263 1 Dy dxy
52 0.709992 1 Dy dxz 143 0.560155 2 Cl dxy
Vector 106 Occ=0.000000D+00 E= 2.270546D+00
MO Center= -1.7D-01, -5.3D-06, 1.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 25.090730 1 Dy dxz 109 -17.014657 1 Dy gxyyz
111 -17.014006 1 Dy gxzzz 104 -16.893815 1 Dy gxxxz
46 -4.273195 1 Dy dxz 58 -1.363511 1 Dy dxz
40 0.981762 1 Dy dxz 34 -0.712723 1 Dy dxz
51 -0.689944 1 Dy dxy 144 0.561215 2 Cl dxz
Vector 107 Occ=0.000000D+00 E= 2.329649D+00
MO Center= 7.9D-01, -3.1D-05, 9.5D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 16.063239 1 Dy dxx 9 -10.492897 1 Dy s
102 -9.133852 1 Dy gxxxx 105 -5.869560 1 Dy gxxyy
114 5.892136 1 Dy gyyzz 107 -5.847698 1 Dy gxxzz
122 -4.383218 2 Cl s 8 -3.227083 1 Dy s
59 3.096138 1 Dy dyy 61 3.097470 1 Dy dzz
Vector 108 Occ=0.000000D+00 E= 2.449072D+00
MO Center= 9.7D-01, -2.1D-04, 3.6D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.006762 1 Dy dxy 108 -5.153032 1 Dy gxyyy
110 -5.153345 1 Dy gxyzz 103 -3.427768 1 Dy gxxxy
52 2.428367 1 Dy dxz 93 2.042418 1 Dy fxxy
83 -1.873865 1 Dy fxxy 109 -1.784648 1 Dy gxyyz
111 -1.786296 1 Dy gxzzz 45 -1.559017 1 Dy dxy
Vector 109 Occ=0.000000D+00 E= 2.449434D+00
MO Center= 9.6D-01, 3.4D-04, -4.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.004353 1 Dy dxz 109 -5.151700 1 Dy gxyyz
111 -5.151367 1 Dy gxzzz 104 -3.427095 1 Dy gxxxz
51 -2.425148 1 Dy dxy 94 2.045381 1 Dy fxxz
84 -1.878973 1 Dy fxxz 108 1.783940 1 Dy gxyyy
110 1.782833 1 Dy gxyzz 46 -1.558221 1 Dy dxz
Vector 110 Occ=0.000000D+00 E= 2.587329D+00
MO Center= 7.5D-01, -8.1D-05, 5.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -9.490041 1 Dy dxx 9 8.808169 1 Dy s
102 5.112828 1 Dy gxxxx 105 4.947101 1 Dy gxxyy
107 4.945201 1 Dy gxxzz 23 3.034215 1 Dy px
85 -2.871976 1 Dy fxyy 87 -2.874722 1 Dy fxzz
59 -2.417229 1 Dy dyy 61 -2.417326 1 Dy dzz
Vector 111 Occ=0.000000D+00 E= 3.233350D+00
MO Center= 6.5D-01, 2.9D-05, -1.5D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 15.664389 1 Dy dxx 114 13.998340 1 Dy gyyzz
53 -10.635598 1 Dy dyy 55 -10.633083 1 Dy dzz
9 9.252777 1 Dy s 8 -8.187707 1 Dy s
102 -7.780716 1 Dy gxxxx 112 6.999863 1 Dy gyyyy
116 6.998039 1 Dy gzzzz 92 4.142867 1 Dy fxxx
Vector 112 Occ=0.000000D+00 E= 3.626795D+00
MO Center= -7.4D-01, -1.1D-04, 1.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 32.143635 1 Dy s 50 -27.863575 1 Dy dxx
105 23.451134 1 Dy gxxyy 107 23.448499 1 Dy gxxzz
53 -15.709747 1 Dy dyy 55 -15.706169 1 Dy dzz
114 15.460793 1 Dy gyyzz 102 14.785991 1 Dy gxxxx
59 -8.382076 1 Dy dyy 61 -8.382193 1 Dy dzz
Vector 113 Occ=0.000000D+00 E= 3.920345D+00
MO Center= -4.0D-01, -2.4D-03, -1.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.596852 1 Dy py 21 13.426345 1 Dy py
83 -11.632890 1 Dy fxxy 88 -11.648002 1 Dy fyyy
90 -11.645276 1 Dy fyzz 25 9.016167 1 Dy pz
22 8.293158 1 Dy pz 84 -7.185197 1 Dy fxxz
89 -7.200716 1 Dy fyyz 91 -7.192222 1 Dy fzzz
Vector 114 Occ=0.000000D+00 E= 3.922119D+00
MO Center= -4.0D-01, 3.4D-03, -5.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.586885 1 Dy pz 22 13.427850 1 Dy pz
84 -11.631191 1 Dy fxxz 89 -11.641043 1 Dy fyyz
91 -11.644289 1 Dy fzzz 24 -9.017208 1 Dy py
21 -8.300740 1 Dy py 83 7.190263 1 Dy fxxy
88 7.196727 1 Dy fyyy 90 7.200373 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.981688D+00
MO Center= 9.9D-02, -9.8D-04, 5.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.670355 1 Dy px 20 14.587958 1 Dy px
85 -13.425735 1 Dy fxyy 87 -13.424822 1 Dy fxzz
82 -13.166688 1 Dy fxxx 9 12.874639 1 Dy s
50 -11.323560 1 Dy dxx 105 8.019734 1 Dy gxxyy
107 8.019150 1 Dy gxxzz 92 -6.440193 1 Dy fxxx
Vector 116 Occ=0.000000D+00 E= 4.345365D+00
MO Center= 1.8D+00, -1.5D-05, 1.0D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.021771 2 Cl s 121 6.834729 2 Cl s
23 -5.587179 1 Dy px 20 -4.450050 1 Dy px
82 4.175104 1 Dy fxxx 148 -4.135162 2 Cl dxx
85 4.024972 1 Dy fxyy 87 4.024666 1 Dy fxzz
151 -4.026970 2 Cl dyy 153 -4.026969 2 Cl dzz
Vector 117 Occ=0.000000D+00 E= 6.996767D+00
MO Center= -4.0D-01, -1.5D-05, -7.8D-05, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.734382 1 Dy fyyz 89 -2.590486 1 Dy fyyz
69 -1.979997 1 Dy fyyz 81 -1.219592 1 Dy fzzz
91 0.872901 1 Dy fzzz 99 0.838934 1 Dy fyyz
71 0.649859 1 Dy fzzz 77 0.319226 1 Dy fxzz
75 -0.314323 1 Dy fxyy 101 -0.268696 1 Dy fzzz
Vector 118 Occ=0.000000D+00 E= 7.000550D+00
MO Center= -4.0D-01, 1.4D-04, -2.3D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.647391 1 Dy fyzz 90 -2.544242 1 Dy fyzz
70 -1.936535 1 Dy fyzz 78 -1.237660 1 Dy fyyy
76 -0.978302 1 Dy fxyz 88 0.870073 1 Dy fyyy
100 0.815150 1 Dy fyzz 86 0.686685 1 Dy fxyz
68 0.657558 1 Dy fyyy 66 0.518406 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.010144D+00
MO Center= -4.0D-01, -1.1D-04, 1.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.453483 1 Dy fxyz 86 -3.124226 1 Dy fxyz
66 -2.361772 1 Dy fxyz 75 2.032106 1 Dy fxyy
77 -1.938662 1 Dy fxzz 85 -1.418473 1 Dy fxyy
87 1.367115 1 Dy fxzz 65 -1.075646 1 Dy fxyy
67 1.030141 1 Dy fxzz 96 1.013186 1 Dy fxyz
Vector 120 Occ=0.000000D+00 E= 7.034752D+00
MO Center= -4.0D-01, -4.5D-05, 4.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.046730 1 Dy fxyz 86 -2.834117 1 Dy fxyz
77 2.265806 1 Dy fxzz 75 -2.253270 1 Dy fxyy
66 -2.150250 1 Dy fxyz 85 1.580856 1 Dy fxyy
87 -1.584062 1 Dy fxzz 65 1.197749 1 Dy fxyy
67 -1.203491 1 Dy fxzz 96 0.918518 1 Dy fxyz
Vector 121 Occ=0.000000D+00 E= 7.068584D+00
MO Center= -4.2D-01, 7.9D-04, -9.8D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.553620 1 Dy fxxy 83 -2.657925 1 Dy fxxy
63 -1.874273 1 Dy fxxy 74 1.502504 1 Dy fxxz
84 -1.132653 1 Dy fxxz 93 0.987995 1 Dy fxxy
80 -0.923361 1 Dy fyzz 78 -0.905155 1 Dy fyyy
51 0.836295 1 Dy dxy 64 -0.793398 1 Dy fxxz
Vector 122 Occ=0.000000D+00 E= 7.071361D+00
MO Center= -4.3D-01, -1.3D-03, 2.5D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.552492 1 Dy fxxz 84 -2.642892 1 Dy fxxz
64 -1.872764 1 Dy fxxz 73 -1.518092 1 Dy fxxy
83 1.120144 1 Dy fxxy 94 0.989328 1 Dy fxxz
79 -0.941301 1 Dy fyyz 81 -0.894701 1 Dy fzzz
52 0.850448 1 Dy dxz 63 0.799309 1 Dy fxxy
Vector 123 Occ=0.000000D+00 E= 7.111737D+00
MO Center= -4.0D-01, 4.4D-04, 6.4D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.627669 1 Dy dyz 42 -3.106717 1 Dy dyz
106 -2.874881 1 Dy gxxyz 113 -2.875835 1 Dy gyyyz
115 -2.875835 1 Dy gyzzz 53 1.646026 1 Dy dyy
55 -1.621886 1 Dy dzz 48 1.591413 1 Dy dyz
36 1.531471 1 Dy dyz 41 -1.468465 1 Dy dyy
Vector 124 Occ=0.000000D+00 E= 7.132584D+00
MO Center= -4.0D-01, -3.6D-03, -4.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.185694 1 Dy dyz 42 -2.738951 1 Dy dyz
106 -2.525464 1 Dy gxxyz 113 -2.526353 1 Dy gyyyz
115 -2.526331 1 Dy gyzzz 55 1.942673 1 Dy dzz
53 -1.685310 1 Dy dyy 43 -1.633104 1 Dy dzz
116 -1.542496 1 Dy gzzzz 41 1.486113 1 Dy dyy
Vector 125 Occ=0.000000D+00 E= 7.138115D+00
MO Center= -4.9D-01, -4.3D-02, -7.6D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.217169 1 Dy dxz 40 -2.009027 1 Dy dxz
104 -1.790753 1 Dy gxxxz 109 -1.768674 1 Dy gxyyz
111 -1.768627 1 Dy gxzzz 77 1.618083 1 Dy fxzz
75 1.608924 1 Dy fxyy 114 -1.478275 1 Dy gyyzz
51 1.417744 1 Dy dxy 87 -1.364532 1 Dy fxzz
Vector 126 Occ=0.000000D+00 E= 7.139773D+00
MO Center= -4.1D-01, 7.1D-02, 7.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.247233 1 Dy dxy 39 -3.809846 1 Dy dxy
103 -3.415682 1 Dy gxxxy 108 -3.386632 1 Dy gxyyy
110 -3.386946 1 Dy gxyzz 45 1.989401 1 Dy dxy
33 1.876150 1 Dy dxy 55 -0.960488 1 Dy dzz
75 -0.854555 1 Dy fxyy 77 -0.857787 1 Dy fxzz
Vector 127 Occ=0.000000D+00 E= 7.142786D+00
MO Center= -4.2D-01, -2.5D-02, 7.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.068022 1 Dy dxz 40 -3.638530 1 Dy dxz
104 -3.266915 1 Dy gxxxz 109 -3.243553 1 Dy gxyyz
111 -3.243592 1 Dy gxzzz 46 1.897111 1 Dy dxz
34 1.792274 1 Dy dxz 51 -1.377736 1 Dy dxy
39 1.233934 1 Dy dxy 103 1.107010 1 Dy gxxxy
Vector 128 Occ=0.000000D+00 E= 7.281914D+00
MO Center= -3.9D-01, -7.6D-05, 3.4D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.957731 1 Dy s 9 -11.837851 1 Dy s
105 -9.718301 1 Dy gxxyy 107 -9.696815 1 Dy gxxzz
114 -9.293585 1 Dy gyyzz 50 7.291422 1 Dy dxx
53 6.888191 1 Dy dyy 55 6.861200 1 Dy dzz
6 -5.847463 1 Dy s 102 -5.352694 1 Dy gxxxx
Vector 129 Occ=0.000000D+00 E= 7.380113D+00
MO Center= -2.5D-01, -1.7D-04, -8.4D-04, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 7.321247 1 Dy dxx 105 -6.543948 1 Dy gxxyy
107 -6.552805 1 Dy gxxzz 9 -6.145139 1 Dy s
114 -4.457125 1 Dy gyyzz 8 4.153218 1 Dy s
44 -3.710886 1 Dy dxx 102 -3.574591 1 Dy gxxxx
53 3.556449 1 Dy dyy 55 3.567532 1 Dy dzz
Vector 130 Occ=0.000000D+00 E= 8.288200D+00
MO Center= -6.2D-01, -1.7D-04, 2.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.163927 1 Dy s 9 -16.631109 1 Dy s
105 -15.254826 1 Dy gxxyy 107 -15.252621 1 Dy gxxzz
6 -14.377656 1 Dy s 114 -13.917756 1 Dy gyyzz
50 12.167058 1 Dy dxx 53 9.989655 1 Dy dyy
55 9.986924 1 Dy dzz 20 8.944145 1 Dy px
Vector 131 Occ=0.000000D+00 E= 8.463183D+00
MO Center= -4.0D-01, -3.2D-03, -2.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.757505 1 Dy py 22 19.815944 1 Dy pz
83 -17.270591 1 Dy fxxy 88 -17.289718 1 Dy fyyy
90 -17.285292 1 Dy fyzz 18 -11.962256 1 Dy py
24 11.875082 1 Dy py 84 -10.776140 1 Dy fxxz
89 -10.797680 1 Dy fyyz 91 -10.784466 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.466144D+00
MO Center= -4.0D-01, 4.6D-03, -7.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.738388 1 Dy pz 21 -19.822695 1 Dy py
84 -17.261261 1 Dy fxxz 89 -17.271771 1 Dy fyyz
91 -17.276950 1 Dy fzzz 19 -11.951269 1 Dy pz
25 11.864397 1 Dy pz 83 10.781056 1 Dy fxxy
88 10.788184 1 Dy fyyy 90 10.794266 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.556463D+00
MO Center= -1.8D-01, -1.2D-03, 7.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.830471 1 Dy px 82 -20.457698 1 Dy fxxx
85 -20.528378 1 Dy fxyy 87 -20.526985 1 Dy fxzz
23 14.934232 1 Dy px 17 -14.056681 1 Dy px
9 7.312504 1 Dy s 50 -5.888699 1 Dy dxx
105 5.753874 1 Dy gxxyy 107 5.753422 1 Dy gxxzz
Vector 134 Occ=0.000000D+00 E= 1.412984D+01
MO Center= 1.9D+00, -1.2D-07, 4.2D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.970976 2 Cl s 122 4.531557 2 Cl s
119 -3.141534 2 Cl s 142 -2.592481 2 Cl dxx
145 -2.588882 2 Cl dyy 147 -2.588882 2 Cl dzz
151 -1.905899 2 Cl dyy 153 -1.905899 2 Cl dzz
148 -1.890196 2 Cl dxx 120 1.368152 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.739523D+01
MO Center= -4.0D-01, 1.1D-03, 7.2D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.942424 1 Dy py 22 20.563021 1 Dy pz
83 -15.150573 1 Dy fxxy 88 -15.153368 1 Dy fyyy
90 -15.153556 1 Dy fyzz 73 -11.769730 1 Dy fxxy
78 -11.768730 1 Dy fyyy 80 -11.768503 1 Dy fyzz
84 -9.753222 1 Dy fxxz 89 -9.754570 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.740057D+01
MO Center= -4.0D-01, -1.8D-03, 2.8D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.800886 1 Dy pz 21 -20.584429 1 Dy py
84 -15.083056 1 Dy fxxz 89 -15.086291 1 Dy fyyz
91 -15.086051 1 Dy fzzz 74 -11.719400 1 Dy fxxz
79 -11.717845 1 Dy fyyz 81 -11.718138 1 Dy fzzz
83 9.763130 1 Dy fxxy 88 9.765151 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.746141D+01
MO Center= -4.4D-01, 7.3D-04, -3.7D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.429479 1 Dy px 82 -18.446871 1 Dy fxxx
85 -18.445011 1 Dy fxyy 87 -18.445116 1 Dy fxzz
72 -14.025748 1 Dy fxxx 75 -14.026996 1 Dy fxyy
77 -14.026861 1 Dy fxzz 23 10.023309 1 Dy px
14 4.497596 1 Dy px 17 3.838739 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.849658D+01
MO Center= -3.8D-01, -5.3D-05, 2.5D-04, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.231723 1 Dy s 8 -22.487195 1 Dy s
5 -21.328872 1 Dy s 9 15.272404 1 Dy s
105 13.681561 1 Dy gxxyy 107 13.681639 1 Dy gxxzz
114 12.599914 1 Dy gyyzz 50 -10.455581 1 Dy dxx
38 -10.378762 1 Dy dxx 41 -10.268486 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.568733D+01
MO Center= 1.9D+00, -2.2D-06, 2.4D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -2.471869 2 Cl pz 125 -2.449058 2 Cl pz
127 2.401400 2 Cl py 124 2.379240 2 Cl py
135 1.745271 2 Cl pz 134 -1.695518 2 Cl py
138 -0.918519 2 Cl pz 137 0.892335 2 Cl py
141 0.445205 2 Cl pz 140 -0.432514 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.568737D+01
MO Center= 1.9D+00, 1.1D-06, 1.2D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.471869 2 Cl py 124 2.449059 2 Cl py
128 2.401400 2 Cl pz 125 2.379241 2 Cl pz
134 -1.745274 2 Cl py 135 -1.695519 2 Cl pz
137 0.918523 2 Cl py 138 0.892336 2 Cl pz
140 -0.445207 2 Cl py 141 -0.432514 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.697404D+01
MO Center= 1.9D+00, 5.7D-07, -1.4D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.609407 1 Dy s 123 3.569920 2 Cl px
126 3.560833 2 Cl px 50 3.161954 1 Dy dxx
133 -2.786683 2 Cl px 53 -2.163279 1 Dy dyy
55 -2.163282 1 Dy dzz 114 2.087966 1 Dy gyyzz
136 2.032619 2 Cl px 20 -1.883764 1 Dy px
Vector 142 Occ=0.000000D+00 E= 4.821205D+01
MO Center= -4.0D-01, 7.1D-05, 4.6D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 20.912243 1 Dy py 18 15.960986 1 Dy py
73 -13.984567 1 Dy fxxy 78 -13.983837 1 Dy fyyy
80 -13.983761 1 Dy fyzz 22 13.180328 1 Dy pz
19 10.059705 1 Dy pz 83 -9.726012 1 Dy fxxy
88 -9.727911 1 Dy fyyy 90 -9.727956 1 Dy fyzz
Vector 143 Occ=0.000000D+00 E= 4.821799D+01
MO Center= -4.0D-01, -1.2D-04, 1.9D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.859841 1 Dy pz 19 15.922237 1 Dy pz
74 -13.950147 1 Dy fxxz 79 -13.949286 1 Dy fyyz
81 -13.949374 1 Dy fzzz 21 -13.188494 1 Dy py
18 -10.066730 1 Dy py 84 -9.701588 1 Dy fxxz
89 -9.703562 1 Dy fyyz 91 -9.703510 1 Dy fzzz
Vector 144 Occ=0.000000D+00 E= 4.830106D+01
MO Center= -4.0D-01, 4.5D-05, -2.3D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.197685 1 Dy px 17 18.713025 1 Dy px
72 -16.631218 1 Dy fxxx 75 -16.629677 1 Dy fxyy
77 -16.629658 1 Dy fxzz 82 -11.868155 1 Dy fxxx
85 -11.874499 1 Dy fxyy 87 -11.874512 1 Dy fxzz
62 -9.621485 1 Dy fxxx 65 -9.621804 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.190982D+01
MO Center= -4.2D-01, 5.4D-07, -9.6D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.409745 1 Dy s 32 -33.365072 1 Dy dxx
35 -33.382245 1 Dy dyy 37 -33.382235 1 Dy dzz
4 -22.355776 1 Dy s 8 -20.545957 1 Dy s
38 -15.943364 1 Dy dxx 41 -15.850133 1 Dy dyy
43 -15.850148 1 Dy dzz 9 14.870045 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.223647D+02
MO Center= -4.0D-01, -4.7D-05, -2.2D-04, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.305190 1 Dy px 62 14.334419 1 Dy fxxx
65 14.334409 1 Dy fxyy 67 14.334402 1 Dy fxzz
16 -11.879001 1 Dy pz 64 -9.841472 1 Dy fxxz
69 -9.841458 1 Dy fyyz 71 -9.841467 1 Dy fzzz
17 -8.432007 1 Dy px 19 5.785145 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.223682D+02
MO Center= -4.0D-01, 1.3D-04, 3.1D-05, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.646418 1 Dy py 63 16.276565 1 Dy fxxy
68 16.276503 1 Dy fyyy 70 16.276506 1 Dy fyzz
18 -9.567649 1 Dy py 14 6.197088 1 Dy px
73 5.716762 1 Dy fxxy 78 5.716887 1 Dy fyyy
80 5.716884 1 Dy fyzz 62 5.133216 1 Dy fxxx
Vector 148 Occ=0.000000D+00 E= 1.223743D+02
MO Center= -4.0D-01, -8.3D-05, 1.9D-04, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.830960 1 Dy pz 64 13.943938 1 Dy fxxz
69 13.943881 1 Dy fyyz 71 13.943874 1 Dy fzzz
14 10.452444 1 Dy px 62 8.657987 1 Dy fxxx
65 8.657974 1 Dy fxyy 67 8.657999 1 Dy fxzz
19 -8.196129 1 Dy pz 15 -7.394784 1 Dy py
Vector 149 Occ=0.000000D+00 E= 1.237838D+02
MO Center= -4.1D-01, 1.4D-06, -3.5D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.468832 1 Dy s 4 -48.841736 1 Dy s
32 -48.119436 1 Dy dxx 35 -48.132891 1 Dy dyy
37 -48.132896 1 Dy dzz 3 35.014901 1 Dy s
5 20.034419 1 Dy s 8 -17.983355 1 Dy s
2 -17.503421 1 Dy s 38 -16.503972 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209091D+02
MO Center= 1.9D+00, 3.9D-09, -1.3D-08, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978760 2 Cl s 119 -1.764869 2 Cl s
117 -1.555224 2 Cl s 121 1.114554 2 Cl s
122 1.018956 2 Cl s 120 0.786526 2 Cl s
142 -0.614265 2 Cl dxx 145 -0.613706 2 Cl dyy
147 -0.613706 2 Cl dzz 148 -0.423727 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.767085D+02
MO Center= -4.0D-01, 7.3D-08, -3.1D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.286124 1 Dy s 4 -27.562474 1 Dy s
3 27.420917 1 Dy s 32 -20.938753 1 Dy dxx
35 -20.942727 1 Dy dyy 37 -20.942726 1 Dy dzz
2 -14.209083 1 Dy s 5 13.869987 1 Dy s
38 -5.934754 1 Dy dxx 41 -5.912661 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.091444D+02
MO Center= -4.0D-01, 3.1D-09, -2.1D-08, r^2= 9.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.358172 1 Dy s 3 20.165335 1 Dy s
4 -15.599163 1 Dy s 2 -13.077425 1 Dy s
32 -9.765858 1 Dy dxx 35 -9.766884 1 Dy dyy
37 -9.766884 1 Dy dzz 5 8.519438 1 Dy s
7 -2.481688 1 Dy s 38 -2.232595 1 Dy dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017332D+02
MO Center= 1.9D+00, -2.1D-09, 4.8D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653934 2 Cl s 117 0.411634 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.503316D+01
MO Center= -4.0D-01, -3.6D-06, 4.7D-06, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.066318 1 Dy s 5 -0.975701 1 Dy s
3 -0.568661 1 Dy s 6 -0.406748 1 Dy s
2 0.116175 1 Dy s 1 -0.040604 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.076691D+01
MO Center= -4.0D-01, 1.6D-05, -1.8D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.566878 1 Dy py 16 0.420911 1 Dy pz
12 0.247832 1 Dy py 13 0.184026 1 Dy pz
14 -0.105888 1 Dy px 11 -0.046310 1 Dy px
21 -0.041044 1 Dy py 22 -0.030492 1 Dy pz
Vector 4 Occ=1.000000D+00 E=-1.076367D+01
MO Center= -4.0D-01, -2.5D-05, 5.5D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.513575 1 Dy pz 15 -0.428166 1 Dy py
14 -0.250578 1 Dy px 13 0.224459 1 Dy pz
12 -0.187127 1 Dy py 11 -0.109576 1 Dy px
22 -0.037088 1 Dy pz 21 0.030911 1 Dy py
Vector 5 Occ=1.000000D+00 E=-1.075336D+01
MO Center= -4.0D-01, 8.3D-06, -4.1D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.660451 1 Dy px 11 0.288511 1 Dy px
16 0.262619 1 Dy pz 13 0.114665 1 Dy pz
15 -0.071637 1 Dy py 20 -0.048477 1 Dy px
12 -0.031268 1 Dy py
Vector 6 Occ=1.000000D+00 E=-9.647946D+00
MO Center= 1.9D+00, -9.6D-07, 1.9D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612455 2 Cl s 119 0.500745 2 Cl s
118 -0.327282 2 Cl s 117 -0.121773 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.406731D+00
MO Center= 1.9D+00, 1.3D-06, 2.3D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.233702 2 Cl px 126 0.333569 2 Cl px
133 0.052450 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.405308D+00
MO Center= 1.9D+00, 1.8D-06, -1.6D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.916856 2 Cl py 125 -0.825633 2 Cl pz
127 0.247862 2 Cl py 128 -0.223201 2 Cl pz
134 0.038976 2 Cl py 135 -0.035098 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.405297D+00
MO Center= 1.9D+00, -2.2D-06, -2.4D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.916838 2 Cl pz 124 0.825627 2 Cl py
128 0.247857 2 Cl pz 127 0.223199 2 Cl py
135 0.038974 2 Cl pz 134 0.035097 2 Cl py
Vector 10 Occ=1.000000D+00 E=-5.666970D+00
MO Center= -4.0D-01, -1.7D-06, 7.1D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.725335 1 Dy dyz 33 -0.585360 1 Dy dxy
34 -0.457493 1 Dy dxz 37 0.401175 1 Dy dzz
35 -0.388270 1 Dy dyy 42 0.271393 1 Dy dyz
39 -0.218871 1 Dy dxy 40 -0.171038 1 Dy dxz
43 0.150044 1 Dy dzz 41 -0.145306 1 Dy dyy
Vector 11 Occ=1.000000D+00 E=-5.649735D+00
MO Center= -4.0D-01, -5.2D-05, 7.4D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.046741 1 Dy dxz 33 -0.715180 1 Dy dxy
40 0.392552 1 Dy dxz 39 -0.268251 1 Dy dxy
36 -0.158981 1 Dy dyz 35 -0.149940 1 Dy dyy
46 0.088398 1 Dy dxz 37 0.075948 1 Dy dzz
32 0.073638 1 Dy dxx 45 -0.060369 1 Dy dxy
Vector 12 Occ=1.000000D+00 E=-5.648375D+00
MO Center= -4.0D-01, 4.2D-05, -1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.908560 1 Dy dxy 34 0.561179 1 Dy dxz
36 0.488942 1 Dy dyz 39 0.341036 1 Dy dxy
35 -0.310953 1 Dy dyy 37 0.241455 1 Dy dzz
40 0.210602 1 Dy dxz 42 0.183657 1 Dy dyz
41 -0.116721 1 Dy dyy 43 0.090764 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.630942D+00
MO Center= -4.0D-01, 8.2D-06, -6.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.922453 1 Dy dyz 37 -0.503800 1 Dy dzz
42 0.348702 1 Dy dyz 35 0.332803 1 Dy dyy
43 -0.190242 1 Dy dzz 34 0.187274 1 Dy dxz
32 0.171462 1 Dy dxx 33 -0.142698 1 Dy dxy
41 0.125961 1 Dy dyy 48 0.077520 1 Dy dyz
Vector 14 Occ=1.000000D+00 E=-5.625024D+00
MO Center= -4.0D-01, 7.9D-06, -8.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.725620 1 Dy dxx 35 -0.429797 1 Dy dyy
37 -0.294302 1 Dy dzz 38 0.274809 1 Dy dxx
36 -0.235515 1 Dy dyz 34 -0.211667 1 Dy dxz
41 -0.162363 1 Dy dyy 43 -0.110872 1 Dy dzz
42 -0.089417 1 Dy dyz 40 -0.080321 1 Dy dxz
Vector 15 Occ=1.000000D+00 E=-2.224376D+00
MO Center= -4.0D-01, 2.1D-05, -3.3D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731575 1 Dy s 4 -0.437924 1 Dy s
8 -0.410113 1 Dy s 9 -0.335120 1 Dy s
44 -0.191813 1 Dy dxx 47 -0.191706 1 Dy dyy
49 -0.191513 1 Dy dzz 1 0.176546 1 Dy s
50 0.160856 1 Dy dxx 7 -0.145982 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318972D+00
MO Center= -3.4D-01, -2.2D-04, 3.0D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.637540 1 Dy px 23 0.434348 1 Dy px
14 0.428154 1 Dy px 22 -0.268226 1 Dy pz
17 0.207268 1 Dy px 16 -0.183405 1 Dy pz
25 -0.171318 1 Dy pz 11 0.147645 1 Dy px
19 -0.091704 1 Dy pz 121 0.091850 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315504D+00
MO Center= -4.0D-01, 1.3D-03, -8.0D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.671623 1 Dy py 15 0.459391 1 Dy py
24 0.429535 1 Dy py 18 0.229232 1 Dy py
22 0.188208 1 Dy pz 12 0.158295 1 Dy py
16 0.128554 1 Dy pz 25 0.119994 1 Dy pz
19 0.064172 1 Dy pz 83 -0.050835 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.314313D+00
MO Center= -3.9D-01, -1.1D-03, 6.7D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.616579 1 Dy pz 16 0.422262 1 Dy pz
25 0.395629 1 Dy pz 20 0.260537 1 Dy px
19 0.210454 1 Dy pz 21 -0.191943 1 Dy py
23 0.178369 1 Dy px 14 0.175219 1 Dy px
13 0.145450 1 Dy pz 15 -0.131610 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.826931D-01
MO Center= 1.8D+00, 6.9D-05, -3.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717660 2 Cl s 120 -0.401433 2 Cl s
122 0.302178 2 Cl s 119 -0.222478 2 Cl s
20 -0.157279 1 Dy px 50 0.142518 1 Dy dxx
118 0.108743 2 Cl s 14 -0.105245 1 Dy px
23 -0.097395 1 Dy px 148 0.069711 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.253126D-01
MO Center= -2.8D-01, 6.0D-04, -2.8D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318235 1 Dy s 70 0.682140 1 Dy fyzz
1 -0.565393 1 Dy s 50 -0.520944 1 Dy dxx
3 0.474251 1 Dy s 53 -0.450908 1 Dy dyy
55 -0.452744 1 Dy dzz 105 0.437118 1 Dy gxxyy
107 0.437687 1 Dy gxxzz 65 -0.423350 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.956413D-01
MO Center= -4.0D-01, 2.7D-04, 3.9D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752751 1 Dy fxyz 65 -0.985133 1 Dy fxyy
67 0.984391 1 Dy fxzz 76 0.816515 1 Dy fxyz
86 0.562793 1 Dy fxyz 75 -0.458628 1 Dy fxyy
77 0.458780 1 Dy fxzz 85 -0.316184 1 Dy fxyy
87 0.316189 1 Dy fxzz 96 0.230411 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.477535D-01
MO Center= 1.4D+00, -2.0D-03, 7.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484770 2 Cl px 9 -0.339785 1 Dy s
50 -0.340701 1 Dy dxx 65 0.315138 1 Dy fxyy
70 -0.316065 1 Dy fyzz 123 -0.311005 2 Cl px
67 0.294905 1 Dy fxzz 139 0.249539 2 Cl px
133 0.234132 2 Cl px 53 0.218300 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.250114D-01
MO Center= 1.7D+00, -2.9D-03, 6.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.496741 2 Cl py 51 0.432180 1 Dy dxy
124 -0.303879 2 Cl py 140 0.301789 2 Cl py
134 0.225972 2 Cl py 138 -0.224711 2 Cl pz
52 -0.196231 1 Dy dxz 110 -0.164968 1 Dy gxyzz
108 -0.163772 1 Dy gxyyy 125 0.137464 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.248910D-01
MO Center= 1.7D+00, 1.5D-03, 1.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.496505 2 Cl pz 52 0.431997 1 Dy dxz
125 -0.303723 2 Cl pz 141 0.301641 2 Cl pz
135 0.225865 2 Cl pz 137 0.225232 2 Cl py
51 0.195227 1 Dy dxy 109 -0.165163 1 Dy gxyyz
111 -0.163543 1 Dy gxzzz 124 -0.137782 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.644501D-01
MO Center= -3.9D-01, 5.5D-03, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.980748 1 Dy fyzz 6 -0.734811 1 Dy s
80 0.477846 1 Dy fyzz 64 0.442827 1 Dy fxxz
55 0.427487 1 Dy dzz 53 0.422634 1 Dy dyy
114 -0.350061 1 Dy gyyzz 90 0.346002 1 Dy fyzz
9 0.343993 1 Dy s 1 0.320751 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.478447D-01
MO Center= -4.1D-01, -1.6D-04, 8.5D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.905306 1 Dy fxyy 70 0.718007 1 Dy fyzz
67 0.694368 1 Dy fxzz 62 -0.532327 1 Dy fxxx
75 0.439665 1 Dy fxyy 64 0.356531 1 Dy fxxz
80 0.348422 1 Dy fyzz 77 0.336655 1 Dy fxzz
85 0.314895 1 Dy fxyy 72 -0.256269 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.462181D-01
MO Center= -4.0D-01, -6.2D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.288230 1 Dy fyyz 63 -0.913112 1 Dy fxxy
79 0.627080 1 Dy fyyz 89 0.457279 1 Dy fyyz
73 -0.444179 1 Dy fxxy 71 -0.395516 1 Dy fzzz
83 -0.325989 1 Dy fxxy 68 0.256019 1 Dy fyyy
66 0.250668 1 Dy fxyz 99 0.250745 1 Dy fyyz
Vector 28 Occ=0.000000D+00 E=-3.275610D-01
MO Center= -4.1D-01, -4.5D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.329224 1 Dy fxyz 64 0.826773 1 Dy fxxz
67 -0.741033 1 Dy fxzz 76 0.651482 1 Dy fxyz
65 0.572058 1 Dy fxyy 69 -0.553570 1 Dy fyyz
86 0.476848 1 Dy fxyz 74 0.403239 1 Dy fxxz
63 -0.362257 1 Dy fxxy 77 -0.362312 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.130632D-01
MO Center= -4.3D-01, 1.0D-02, -3.8D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005489 1 Dy fxxz 63 0.826186 1 Dy fxxy
70 -0.603531 1 Dy fyzz 66 -0.576355 1 Dy fxyz
74 0.492954 1 Dy fxxz 71 -0.475546 1 Dy fzzz
69 0.420176 1 Dy fyyz 73 0.405087 1 Dy fxxy
84 0.365915 1 Dy fxxz 83 0.300256 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.060148D-01
MO Center= -4.3D-01, -4.3D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.164816 1 Dy fxyz 63 0.921153 1 Dy fxxy
69 0.645665 1 Dy fyyz 64 -0.603121 1 Dy fxxz
67 -0.574739 1 Dy fxzz 76 0.574226 1 Dy fxyz
73 0.452575 1 Dy fxxy 86 0.423354 1 Dy fxyz
65 0.405113 1 Dy fxyy 83 0.336827 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.648470D-01
MO Center= -4.0D-01, -2.7D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.168604 1 Dy dyz 53 -0.646794 1 Dy dyy
55 0.647859 1 Dy dzz 60 0.467196 1 Dy dyz
113 -0.317656 1 Dy gyyyz 115 -0.316856 1 Dy gyzzz
106 -0.301447 1 Dy gxxyz 59 -0.258205 1 Dy dyy
61 0.259299 1 Dy dzz 36 -0.244676 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.624994D-01
MO Center= -3.9D-01, -1.8D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.285792 1 Dy dyz 53 0.584895 1 Dy dyy
55 -0.578105 1 Dy dzz 60 0.524632 1 Dy dyz
113 -0.347814 1 Dy gyyyz 115 -0.343617 1 Dy gyzzz
106 -0.341735 1 Dy gxxyz 36 -0.268717 1 Dy dyz
59 0.239590 1 Dy dyy 61 -0.234879 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.542539D-01
MO Center= -5.1D-01, 2.0D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.527875 1 Dy dxz 51 -0.781273 1 Dy dxy
58 0.635642 1 Dy dxz 104 -0.433506 1 Dy gxxxz
111 -0.431362 1 Dy gxzzz 109 -0.427043 1 Dy gxyyz
57 -0.325031 1 Dy dxy 34 -0.305592 1 Dy dxz
110 0.227902 1 Dy gxyzz 103 0.221987 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.538870D-01
MO Center= -5.1D-01, 4.2D-03, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.524250 1 Dy dxy 52 0.778094 1 Dy dxz
57 0.633419 1 Dy dxy 103 -0.431807 1 Dy gxxxy
108 -0.429607 1 Dy gxyyy 110 -0.425745 1 Dy gxyzz
58 0.323334 1 Dy dxz 33 -0.305688 1 Dy dxy
109 -0.228225 1 Dy gxyyz 104 -0.220094 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.388067D-01
MO Center= -3.7D-01, -1.0D-03, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.979224 1 Dy dxx 56 0.506446 1 Dy dxx
6 -0.458640 1 Dy s 9 -0.389855 1 Dy s
122 -0.343409 2 Cl s 107 -0.287246 1 Dy gxxzz
102 -0.284439 1 Dy gxxxx 105 -0.283506 1 Dy gxxyy
139 0.243651 2 Cl px 20 0.213474 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.320497D-01
MO Center= -1.4D+00, -7.1D-03, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.043723 1 Dy s 6 0.951685 1 Dy s
8 -0.565898 1 Dy s 1 -0.383876 1 Dy s
3 0.385366 1 Dy s 4 -0.381422 1 Dy s
55 -0.377878 1 Dy dzz 53 -0.366191 1 Dy dyy
114 0.305256 1 Dy gyyzz 2 -0.289998 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.773368D-01
MO Center= -2.6D-01, 9.1D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.554895 1 Dy pz 28 0.511522 1 Dy pz
52 0.469265 1 Dy dxz 30 -0.344405 1 Dy py
27 -0.317475 1 Dy py 51 -0.291397 1 Dy dxy
22 -0.163541 1 Dy pz 58 0.156263 1 Dy dxz
141 -0.145289 2 Cl pz 138 -0.139987 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.766388D-01
MO Center= -2.6D-01, -6.3D-03, 3.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.557718 1 Dy py 27 0.508458 1 Dy py
51 0.466547 1 Dy dxy 31 0.346166 1 Dy pz
28 0.315600 1 Dy pz 52 0.289447 1 Dy dxz
21 -0.163666 1 Dy py 57 0.153871 1 Dy dxy
140 -0.144138 2 Cl py 137 -0.139604 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.097937D-01
MO Center= 1.4D+00, 3.5D-05, 2.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.164450 1 Dy px 10 1.113293 1 Dy s
122 -0.722348 2 Cl s 9 -0.623464 1 Dy s
129 -0.616314 2 Cl s 50 0.587691 1 Dy dxx
56 0.536448 1 Dy dxx 130 0.363023 2 Cl px
26 0.230506 1 Dy px 139 0.154943 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.966757D-02
MO Center= -1.9D+00, -5.5D-04, 9.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.369521 1 Dy s 10 -2.095405 1 Dy s
122 -0.676501 2 Cl s 53 -0.661614 1 Dy dyy
55 -0.659820 1 Dy dzz 29 0.645604 1 Dy px
114 0.504494 1 Dy gyyzz 6 0.476344 1 Dy s
50 -0.445128 1 Dy dxx 105 0.436680 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.172547D-02
MO Center= 2.1D+00, -7.8D-05, -3.4D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.364001 2 Cl pz 131 -0.817266 2 Cl py
52 -0.636548 1 Dy dxz 28 -0.503369 1 Dy pz
141 -0.465543 2 Cl pz 51 0.381308 1 Dy dxy
27 0.301710 1 Dy py 140 0.278920 2 Cl py
109 0.276699 1 Dy gxyyz 111 0.277540 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.153804D-02
MO Center= 2.1D+00, 1.1D-04, -9.7D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.366001 2 Cl py 132 0.818491 2 Cl pz
51 -0.633652 1 Dy dxy 27 -0.500222 1 Dy py
140 -0.466229 2 Cl py 52 -0.379772 1 Dy dxz
28 -0.299592 1 Dy pz 141 -0.279379 2 Cl pz
108 0.276165 1 Dy gxyyy 110 0.275338 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038102D-02
MO Center= 1.1D+00, 7.0D-04, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.015974 2 Cl s 29 -2.059267 1 Dy px
10 -1.815973 1 Dy s 122 -1.337543 2 Cl s
9 -0.837730 1 Dy s 139 -0.678858 2 Cl px
50 -0.411900 1 Dy dxx 55 0.342547 1 Dy dzz
53 0.338858 1 Dy dyy 114 -0.249672 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.413340D-02
MO Center= -8.8D-01, 8.8D-03, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.716373 1 Dy pz 31 -1.498442 1 Dy pz
27 -1.080714 1 Dy py 30 0.943514 1 Dy py
132 0.654429 2 Cl pz 99 -0.451094 1 Dy fyyz
101 -0.451045 1 Dy fzzz 25 0.441103 1 Dy pz
52 -0.434465 1 Dy dxz 94 -0.433076 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.366535D-02
MO Center= -8.8D-01, -7.4D-03, -4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.719939 1 Dy py 30 -1.497593 1 Dy py
28 1.082568 1 Dy pz 31 -0.942610 1 Dy pz
131 0.651633 2 Cl py 98 -0.453232 1 Dy fyyy
100 -0.453627 1 Dy fyzz 24 0.444228 1 Dy py
93 -0.434245 1 Dy fxxy 51 -0.431409 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-9.985257D-03
MO Center= 2.1D+00, -1.3D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.532130 2 Cl s 130 -2.721626 2 Cl px
122 -2.419246 2 Cl s 29 -1.527271 1 Dy px
10 -1.479635 1 Dy s 9 -1.457260 1 Dy s
59 -0.479283 1 Dy dyy 61 -0.479091 1 Dy dzz
121 0.456867 2 Cl s 151 0.426904 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.801163D-02
MO Center= 4.3D-01, -5.9D-04, 2.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.002766 1 Dy s 26 2.807504 1 Dy px
50 1.178623 1 Dy dxx 55 -1.148240 1 Dy dzz
53 -1.115119 1 Dy dyy 29 -1.063593 1 Dy px
139 1.016694 2 Cl px 122 -0.998603 2 Cl s
114 0.891959 1 Dy gyyzz 10 -0.692683 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.950278D-02
MO Center= -3.3D-01, 4.2D-05, -2.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.610072 1 Dy dyz 55 2.083204 1 Dy dzz
53 -1.993917 1 Dy dyy 106 -1.737225 1 Dy gxxyz
113 -1.728839 1 Dy gyyyz 115 -1.727937 1 Dy gyzzz
60 -1.380698 1 Dy dyz 116 -0.993589 1 Dy gzzzz
105 0.985359 1 Dy gxxyy 107 -0.976543 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.081868D-02
MO Center= -3.3D-01, -2.3D-04, -1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.086951 1 Dy dyz 106 -1.975639 1 Dy gxxyz
113 -1.956071 1 Dy gyyyz 115 -1.953790 1 Dy gyzzz
53 1.874962 1 Dy dyy 55 -1.760199 1 Dy dzz
60 -1.553979 1 Dy dyz 112 -0.891392 1 Dy gyyyy
107 0.885381 1 Dy gxxzz 105 -0.871744 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.067138D-01
MO Center= -1.1D-01, 5.8D-04, -7.8D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.787886 1 Dy dxz 51 -2.488781 1 Dy dxy
58 -2.397162 1 Dy dxz 104 -2.289352 1 Dy gxxxz
109 -2.266123 1 Dy gxyyz 111 -2.269474 1 Dy gxzzz
57 1.245763 1 Dy dxy 103 1.190037 1 Dy gxxxy
110 1.186001 1 Dy gxyzz 108 1.176851 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.068730D-01
MO Center= -1.1D-01, 1.5D-04, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.784885 1 Dy dxy 52 2.485948 1 Dy dxz
57 -2.397027 1 Dy dxy 103 -2.288672 1 Dy gxxxy
108 -2.268262 1 Dy gxyyy 110 -2.265025 1 Dy gxyzz
58 -1.245656 1 Dy dxz 104 -1.189043 1 Dy gxxxz
109 -1.184695 1 Dy gxyyz 111 -1.175976 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579397D-01
MO Center= -1.8D-01, 1.2D-04, -2.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.046069 2 Cl s 26 -4.430036 1 Dy px
56 -3.566460 1 Dy dxx 9 -3.201438 1 Dy s
122 3.214871 2 Cl s 29 -2.210029 1 Dy px
10 -2.117077 1 Dy s 130 -1.924024 2 Cl px
139 -1.878808 2 Cl px 53 -1.789255 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.436576D-01
MO Center= 1.8D+00, 2.7D-04, -1.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.761083 1 Dy s 59 -4.219787 1 Dy dyy
61 -4.218399 1 Dy dzz 56 -3.897708 1 Dy dxx
129 2.510130 2 Cl s 122 -2.325851 2 Cl s
130 -2.304946 2 Cl px 50 -2.031940 1 Dy dxx
53 -1.887141 1 Dy dyy 55 -1.891687 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.633145D-01
MO Center= 1.6D+00, -1.4D-03, -2.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.941082 2 Cl dyz 96 0.764309 1 Dy fxyz
54 0.567731 1 Dy dyz 153 0.531638 2 Cl dzz
151 -0.523630 2 Cl dyy 95 -0.427681 1 Dy fxyy
97 0.429536 1 Dy fxzz 53 -0.318925 1 Dy dyy
55 0.317992 1 Dy dzz 113 -0.308615 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.651824D-01
MO Center= 1.6D+00, -9.9D-04, 9.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.050661 2 Cl dyz 96 0.783057 1 Dy fxyz
54 0.638657 1 Dy dyz 151 0.481655 2 Cl dyy
153 -0.462133 2 Cl dzz 95 0.354526 1 Dy fxyy
97 -0.348860 1 Dy fxzz 113 -0.347383 1 Dy gyyyz
115 -0.347302 1 Dy gyzzz 60 -0.336230 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.671142D-01
MO Center= 1.2D+00, 6.7D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.729473 1 Dy s 122 1.661286 2 Cl s
56 -1.541009 1 Dy dxx 94 -1.171724 1 Dy fxxz
139 -1.051219 2 Cl px 150 0.960091 2 Cl dxz
59 -0.881144 1 Dy dyy 61 -0.854269 1 Dy dzz
52 -0.841942 1 Dy dxz 132 -0.794709 2 Cl pz
Vector 57 Occ=0.000000D+00 E= 2.678542D-01
MO Center= 1.6D+00, -1.9D-02, -5.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.304356 1 Dy fxxy 149 -1.074036 2 Cl dxy
51 0.953824 1 Dy dxy 131 0.899736 2 Cl py
140 -0.849215 2 Cl py 27 -0.646250 1 Dy py
108 -0.637829 1 Dy gxyyy 110 -0.638437 1 Dy gxyzz
24 -0.605807 1 Dy py 103 -0.512139 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.692057D-01
MO Center= 7.1D-02, -4.6D-02, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.119611 1 Dy s 122 3.401477 2 Cl s
56 -3.354427 1 Dy dxx 139 -2.143768 2 Cl px
59 -1.983035 1 Dy dyy 61 -1.991618 1 Dy dzz
8 -1.508778 1 Dy s 129 1.454208 2 Cl s
121 -1.092563 2 Cl s 26 -1.002336 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.259158D-01
MO Center= 1.7D+00, -1.2D-03, 1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.013429 2 Cl pz 132 -1.283861 2 Cl pz
140 -1.069546 2 Cl py 138 -0.893513 2 Cl pz
131 0.681805 2 Cl py 28 -0.475758 1 Dy pz
94 0.475772 1 Dy fxxz 137 0.474635 2 Cl py
52 -0.448177 1 Dy dxz 31 0.436456 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.262697D-01
MO Center= 1.7D+00, 7.3D-04, -3.9D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.011839 2 Cl py 131 -1.281141 2 Cl py
141 1.069248 2 Cl pz 137 -0.892453 2 Cl py
132 -0.681084 2 Cl pz 27 -0.481006 1 Dy py
93 0.479745 1 Dy fxxy 138 -0.474325 2 Cl pz
51 -0.441703 1 Dy dxy 30 0.436888 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.625275D-01
MO Center= 2.1D+00, -4.9D-04, 1.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.335435 2 Cl s 129 -4.651118 2 Cl s
121 -3.186897 2 Cl s 9 2.426841 1 Dy s
148 -2.296498 2 Cl dxx 151 -1.701572 2 Cl dyy
153 -1.701413 2 Cl dzz 10 1.322196 1 Dy s
26 1.278376 1 Dy px 139 1.113625 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.641362D-01
MO Center= -4.3D-01, 3.4D-03, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.809588 1 Dy pz 101 -2.979144 1 Dy fzzz
99 -2.963027 1 Dy fyyz 28 2.850566 1 Dy pz
94 -2.769913 1 Dy fxxz 24 -2.327382 1 Dy py
84 -2.007384 1 Dy fxxz 89 -1.988149 1 Dy fyyz
91 -1.987054 1 Dy fzzz 100 1.904044 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.648961D-01
MO Center= -4.3D-01, -2.3D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.812900 1 Dy py 98 -2.983710 1 Dy fyyy
100 -2.955342 1 Dy fyzz 27 2.851177 1 Dy py
93 -2.775428 1 Dy fxxy 25 2.327019 1 Dy pz
83 -2.009727 1 Dy fxxy 88 -1.989125 1 Dy fyyy
90 -1.991703 1 Dy fyzz 21 1.864786 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.812441D-01
MO Center= 4.4D-01, -7.6D-05, 1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.571650 2 Cl s 9 -8.231283 1 Dy s
26 -4.995442 1 Dy px 121 -3.561742 2 Cl s
23 -3.033705 1 Dy px 92 2.622782 1 Dy fxxx
139 -2.579271 2 Cl px 95 2.381926 1 Dy fxyy
97 2.389625 1 Dy fxzz 53 2.131108 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.899474D-01
MO Center= -4.1D-01, -9.0D-04, -3.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.402583 1 Dy fyzz 98 -0.849322 1 Dy fyyy
9 0.772968 1 Dy s 70 -0.583017 1 Dy fyzz
122 -0.454737 2 Cl s 90 -0.323732 1 Dy fyzz
26 0.313273 1 Dy px 99 0.214558 1 Dy fyyz
61 -0.209746 1 Dy dzz 59 -0.207865 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.939782D-01
MO Center= -4.1D-01, -7.7D-05, -5.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.463359 1 Dy fyyz 101 -0.800415 1 Dy fzzz
69 -0.601013 1 Dy fyyz 89 -0.304155 1 Dy fyyz
71 0.200826 1 Dy fzzz 79 -0.137187 1 Dy fyyz
91 0.115368 1 Dy fzzz 100 -0.099985 1 Dy fyzz
109 -0.061251 1 Dy gxyyz 81 0.048576 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.042903D-01
MO Center= -1.7D-01, 1.1D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.539105 1 Dy fxyz 95 -1.444265 1 Dy fxyy
97 1.435474 1 Dy fxzz 66 -0.549309 1 Dy fxyz
152 -0.371238 2 Cl dyz 65 0.311753 1 Dy fxyy
67 -0.311500 1 Dy fxzz 86 -0.250394 1 Dy fxyz
54 -0.220250 1 Dy dyz 153 -0.211889 2 Cl dzz
Vector 68 Occ=0.000000D+00 E= 5.199370D-01
MO Center= -2.0D-01, 1.4D-06, -8.1D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.900115 1 Dy fxyz 95 1.290186 1 Dy fxyy
97 -1.271488 1 Dy fxzz 66 -0.711146 1 Dy fxyz
152 -0.398466 2 Cl dyz 86 -0.360903 1 Dy fxyz
67 0.316175 1 Dy fxzz 65 -0.312119 1 Dy fxyy
54 -0.245470 1 Dy dyz 151 -0.184634 2 Cl dyy
Vector 69 Occ=0.000000D+00 E= 6.396188D-01
MO Center= 6.7D-01, -1.2D-03, 3.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.607465 1 Dy s 56 -6.049522 1 Dy dxx
59 -4.810859 1 Dy dyy 61 -4.811016 1 Dy dzz
53 -4.597979 1 Dy dyy 55 -4.596235 1 Dy dzz
95 3.812091 1 Dy fxyy 97 3.813263 1 Dy fxzz
26 -3.646044 1 Dy px 23 -3.584320 1 Dy px
Vector 70 Occ=0.000000D+00 E= 6.827110D-01
MO Center= 1.6D-02, 7.3D-04, -2.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.494423 1 Dy dxz 94 -2.332847 1 Dy fxxz
109 -1.713632 1 Dy gxyyz 111 -1.712176 1 Dy gxzzz
104 -1.276896 1 Dy gxxxz 51 -1.051651 1 Dy dxy
93 0.985273 1 Dy fxxy 150 -0.952920 2 Cl dxz
58 -0.943218 1 Dy dxz 46 -0.750136 1 Dy dxz
Vector 71 Occ=0.000000D+00 E= 6.837076D-01
MO Center= 1.2D-02, 1.4D-04, -5.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.504074 1 Dy dxy 93 -2.331981 1 Dy fxxy
108 -1.717642 1 Dy gxyyy 110 -1.718932 1 Dy gxyzz
103 -1.282269 1 Dy gxxxy 52 1.058097 1 Dy dxz
94 -0.983683 1 Dy fxxz 149 -0.951324 2 Cl dxy
57 -0.943886 1 Dy dxy 45 -0.752658 1 Dy dxy
Vector 72 Occ=0.000000D+00 E= 8.232216D-01
MO Center= -2.3D-01, -1.1D-04, 3.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.126765 1 Dy s 122 -6.993791 2 Cl s
50 -4.634710 1 Dy dxx 59 -3.442087 1 Dy dyy
61 -3.442394 1 Dy dzz 26 2.731048 1 Dy px
129 -2.441961 2 Cl s 139 2.328677 2 Cl px
121 2.309019 2 Cl s 102 2.235316 1 Dy gxxxx
Vector 73 Occ=0.000000D+00 E= 9.546091D-01
MO Center= -5.2D-01, 1.7D-04, -4.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 72.777363 1 Dy s 53 -22.196871 1 Dy dyy
55 -22.167290 1 Dy dzz 56 -20.711125 1 Dy dxx
59 -20.337638 1 Dy dyy 61 -20.339989 1 Dy dzz
50 -19.119261 1 Dy dxx 114 12.082919 1 Dy gyyzz
105 10.416355 1 Dy gxxyy 107 10.399160 1 Dy gxxzz
Vector 74 Occ=0.000000D+00 E= 1.091870D+00
MO Center= -4.0D-01, -3.1D-05, 2.0D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.014510 1 Dy dyz 106 -9.695461 1 Dy gxxyz
113 -9.708395 1 Dy gyyyz 115 -9.713725 1 Dy gyzzz
53 -8.979006 1 Dy dyy 55 8.933199 1 Dy dzz
105 5.432586 1 Dy gxxyy 112 5.439782 1 Dy gyyyy
107 -5.412252 1 Dy gxxzz 116 -5.421948 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.094064D+00
MO Center= -4.0D-01, -3.5D-06, -4.8D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.939374 1 Dy dyz 106 -10.839440 1 Dy gxxyz
113 -10.885833 1 Dy gyyyz 115 -10.886865 1 Dy gyzzz
55 -8.110154 1 Dy dzz 53 7.928926 1 Dy dyy
48 -5.161040 1 Dy dyz 107 4.886870 1 Dy gxxzz
116 4.896175 1 Dy gzzzz 112 -4.836929 1 Dy gyyyy
Vector 76 Occ=0.000000D+00 E= 1.202554D+00
MO Center= -3.0D-01, 2.3D-04, -6.8D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.409843 1 Dy dxy 52 16.684518 1 Dy dxz
103 -11.331550 1 Dy gxxxy 108 -10.830208 1 Dy gxyyy
110 -10.852713 1 Dy gxyzz 104 -10.271360 1 Dy gxxxz
109 -9.805806 1 Dy gxyyz 111 -9.824467 1 Dy gxzzz
45 -5.296695 1 Dy dxy 46 -4.799980 1 Dy dxz
Vector 77 Occ=0.000000D+00 E= 1.202706D+00
MO Center= -3.0D-01, -5.5D-04, 9.7D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 18.424572 1 Dy dxz 51 -16.691812 1 Dy dxy
104 -11.346413 1 Dy gxxxz 109 -10.856453 1 Dy gxyyz
111 -10.839340 1 Dy gxzzz 103 10.277569 1 Dy gxxxy
108 9.833834 1 Dy gxyyy 110 9.795830 1 Dy gxyzz
46 -5.299694 1 Dy dxz 45 4.801600 1 Dy dxy
Vector 78 Occ=0.000000D+00 E= 1.338228D+00
MO Center= -9.0D-02, 3.3D-04, -1.0D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.009865 1 Dy s 53 -12.766388 1 Dy dyy
55 -12.752775 1 Dy dzz 114 11.943951 1 Dy gyyzz
112 5.979483 1 Dy gyyyy 116 5.970651 1 Dy gzzzz
56 -4.958866 1 Dy dxx 102 -4.555103 1 Dy gxxxx
122 -4.515578 2 Cl s 50 4.411663 1 Dy dxx
Vector 79 Occ=0.000000D+00 E= 1.504116D+00
MO Center= -3.9D-01, -5.9D-04, -3.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.166410 1 Dy gxyzz 108 -2.030452 1 Dy gxyyy
106 -0.874737 1 Dy gxxyz 113 0.571467 1 Dy gyyyz
115 -0.300665 1 Dy gyzzz 105 0.128416 1 Dy gxxyy
52 0.127560 1 Dy dxz 104 -0.115889 1 Dy gxxxz
107 -0.091443 1 Dy gxxzz 111 -0.064375 1 Dy gxzzz
Vector 80 Occ=0.000000D+00 E= 1.504761D+00
MO Center= -3.9D-01, 1.1D-03, -4.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.949694 1 Dy gxyyz 111 -2.001002 1 Dy gxzzz
114 -0.922514 1 Dy gyyzz 107 0.709716 1 Dy gxxzz
106 0.686775 1 Dy gxxyz 105 -0.653684 1 Dy gxxyy
112 0.269331 1 Dy gyyyy 9 0.125594 1 Dy s
113 -0.113076 1 Dy gyyyz 115 -0.094526 1 Dy gyzzz
Vector 81 Occ=0.000000D+00 E= 1.506087D+00
MO Center= 2.5D-01, -3.5D-04, -8.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.172749 1 Dy s 122 -6.919959 2 Cl s
50 -4.220387 1 Dy dxx 53 -2.550717 1 Dy dyy
55 -2.547116 1 Dy dzz 151 2.321859 2 Cl dyy
153 2.320273 2 Cl dzz 115 -2.297003 1 Dy gyzzz
148 2.301388 2 Cl dxx 114 2.270313 1 Dy gyyzz
Vector 82 Occ=0.000000D+00 E= 1.506565D+00
MO Center= -3.2D-01, 8.7D-04, 2.4D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.780012 1 Dy gxxyz 105 -2.655872 1 Dy gxxyy
9 -2.059706 1 Dy s 107 1.873497 1 Dy gxxzz
122 1.747798 2 Cl s 114 1.242841 1 Dy gyyzz
113 -1.126940 1 Dy gyyyz 50 1.084139 1 Dy dxx
116 -0.831095 1 Dy gzzzz 110 0.798044 1 Dy gxyzz
Vector 83 Occ=0.000000D+00 E= 1.507347D+00
MO Center= -3.9D-01, -9.3D-04, 3.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.845788 1 Dy gyyzz 109 1.781178 1 Dy gxyyz
106 -1.191802 1 Dy gxxyz 107 -1.160194 1 Dy gxxzz
105 0.982927 1 Dy gxxyy 112 -0.842752 1 Dy gyyyy
111 -0.596153 1 Dy gxzzz 116 -0.547190 1 Dy gzzzz
115 0.395853 1 Dy gyzzz 9 -0.367187 1 Dy s
Vector 84 Occ=0.000000D+00 E= 1.508189D+00
MO Center= 4.4D-01, 4.1D-04, 1.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.951553 1 Dy s 122 -7.881536 2 Cl s
50 -4.759218 1 Dy dxx 53 -2.725811 1 Dy dyy
55 -2.733773 1 Dy dzz 151 2.646996 2 Cl dyy
148 2.629908 2 Cl dxx 153 2.642159 2 Cl dzz
59 -2.427182 1 Dy dyy 61 -2.425420 1 Dy dzz
Vector 85 Occ=0.000000D+00 E= 1.510127D+00
MO Center= -3.5D-01, -9.1D-04, 1.0D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.956304 1 Dy gxxyz 107 -2.159753 1 Dy gxxzz
105 2.126839 1 Dy gxxyy 113 -1.372496 1 Dy gyyyz
110 0.705434 1 Dy gxyzz 114 -0.483163 1 Dy gyyzz
116 0.372981 1 Dy gzzzz 112 -0.222883 1 Dy gyyyy
108 -0.198776 1 Dy gxyyy 54 -0.188594 1 Dy dyz
Vector 86 Occ=0.000000D+00 E= 1.557577D+00
MO Center= -9.5D-02, -6.7D-04, 1.1D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.657959 1 Dy gxzzz 109 2.606843 1 Dy gxyyz
25 -2.326050 1 Dy pz 104 -1.863045 1 Dy gxxxz
110 -1.555651 1 Dy gxyzz 108 -1.491473 1 Dy gxyyy
52 -1.338249 1 Dy dxz 24 1.327982 1 Dy py
103 1.062940 1 Dy gxxxy 89 1.054323 1 Dy fyyz
Vector 87 Occ=0.000000D+00 E= 1.558328D+00
MO Center= -9.5D-02, 7.1D-04, -1.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.625101 1 Dy gxyyy 110 2.590407 1 Dy gxyzz
24 -2.325232 1 Dy py 103 -1.891348 1 Dy gxxxy
109 1.596254 1 Dy gxyyz 111 1.458269 1 Dy gxzzz
25 -1.324541 1 Dy pz 51 -1.292578 1 Dy dxy
104 -1.077916 1 Dy gxxxz 88 1.055218 1 Dy fyyy
Vector 88 Occ=0.000000D+00 E= 1.602133D+00
MO Center= -5.1D-01, -9.4D-04, 8.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 20.905194 1 Dy s 23 -11.954297 1 Dy px
50 -10.688504 1 Dy dxx 53 -8.701783 1 Dy dyy
55 -8.698941 1 Dy dzz 105 7.486034 1 Dy gxxyy
107 7.482367 1 Dy gxxzz 56 -6.035435 1 Dy dxx
114 5.811356 1 Dy gyyzz 59 -5.779696 1 Dy dyy
Vector 89 Occ=0.000000D+00 E= 1.632757D+00
MO Center= -3.8D-01, 3.6D-03, -5.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.186535 1 Dy pz 24 -7.497085 1 Dy py
94 -4.742683 1 Dy fxxz 84 -4.708344 1 Dy fxxz
89 -4.661288 1 Dy fyyz 91 -4.658528 1 Dy fzzz
99 -4.665834 1 Dy fyyz 101 -4.667794 1 Dy fzzz
93 3.178756 1 Dy fxxy 83 3.155226 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.633366D+00
MO Center= -3.8D-01, -2.8D-03, -2.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.187016 1 Dy py 25 7.495306 1 Dy pz
93 -4.743569 1 Dy fxxy 83 -4.707758 1 Dy fxxy
88 -4.658202 1 Dy fyyy 90 -4.661390 1 Dy fyzz
98 -4.668530 1 Dy fyyy 100 -4.666306 1 Dy fyzz
94 -3.177956 1 Dy fxxz 84 -3.154418 1 Dy fxxz
Vector 91 Occ=0.000000D+00 E= 1.702187D+00
MO Center= 3.1D-01, 2.1D-04, -1.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 48.651393 1 Dy s 53 -19.767561 1 Dy dyy
55 -19.761531 1 Dy dzz 50 -19.427987 1 Dy dxx
114 14.026807 1 Dy gyyzz 56 -12.833082 1 Dy dxx
59 -12.890100 1 Dy dyy 61 -12.890506 1 Dy dzz
105 11.562072 1 Dy gxxyy 107 11.562531 1 Dy gxxzz
Vector 92 Occ=0.000000D+00 E= 1.958350D+00
MO Center= 4.1D-01, 1.3D-04, -9.6D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 35.310782 1 Dy s 50 -18.241825 1 Dy dxx
53 -13.461274 1 Dy dyy 55 -13.458842 1 Dy dzz
105 11.829232 1 Dy gxxyy 107 11.827673 1 Dy gxxzz
59 -9.329973 1 Dy dyy 61 -9.330155 1 Dy dzz
56 -8.534941 1 Dy dxx 114 8.471395 1 Dy gyyzz
Vector 93 Occ=0.000000D+00 E= 2.115287D+00
MO Center= 1.9D+00, 1.5D-03, -1.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.869184 2 Cl pz 135 1.702118 2 Cl pz
52 1.492520 1 Dy dxz 109 -1.441362 1 Dy gxyyz
111 -1.441935 1 Dy gxzzz 141 1.172048 2 Cl pz
137 0.948579 2 Cl py 134 -0.863781 2 Cl py
51 -0.756413 1 Dy dxy 108 0.730867 1 Dy gxyyy
Vector 94 Occ=0.000000D+00 E= 2.115471D+00
MO Center= 1.9D+00, -8.7D-04, 8.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.869571 2 Cl py 134 1.702362 2 Cl py
51 1.471559 1 Dy dxy 108 -1.428400 1 Dy gxyyy
110 -1.428030 1 Dy gxyzz 140 1.172136 2 Cl py
138 -0.948521 2 Cl pz 135 0.863703 2 Cl pz
52 0.747822 1 Dy dxz 109 -0.726871 1 Dy gxyyz
Vector 95 Occ=0.000000D+00 E= 2.153102D+00
MO Center= 1.3D+00, -8.5D-04, -1.7D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.683378 1 Dy fxyz 146 1.080386 2 Cl dyz
85 -0.951980 1 Dy fxyy 87 0.949110 1 Dy fxzz
96 -0.706563 1 Dy fxyz 152 -0.676338 2 Cl dyz
145 -0.610040 2 Cl dyy 147 0.610066 2 Cl dzz
66 -0.550564 1 Dy fxyz 54 0.489703 1 Dy dyz
Vector 96 Occ=0.000000D+00 E= 2.161682D+00
MO Center= 1.5D+00, -3.2D-04, 2.7D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.491185 1 Dy fxyz 146 1.298196 2 Cl dyz
152 -0.825612 2 Cl dyz 85 0.661239 1 Dy fxyy
87 -0.659478 1 Dy fxzz 145 0.574303 2 Cl dyy
147 -0.575471 2 Cl dzz 54 0.553323 1 Dy dyz
96 -0.555439 1 Dy fxyz 66 -0.510278 1 Dy fxyz
Vector 97 Occ=0.000000D+00 E= 2.254168D+00
MO Center= 3.0D-02, 2.1D-03, 2.6D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.263295 1 Dy dxz 109 -4.272395 1 Dy gxyyz
111 -4.272019 1 Dy gxzzz 104 -3.939252 1 Dy gxxxz
90 2.428872 1 Dy fyzz 51 -1.409406 1 Dy dxy
84 1.350108 1 Dy fxxz 100 -1.259739 1 Dy fyzz
46 -1.141452 1 Dy dxz 108 0.962034 1 Dy gxyyy
Vector 98 Occ=0.000000D+00 E= 2.257185D+00
MO Center= -3.9D-01, -2.5D-03, -1.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.839207 1 Dy dyz 106 -10.860319 1 Dy gxxyz
113 -10.839172 1 Dy gyyyz 115 -10.841380 1 Dy gyzzz
53 -8.802270 1 Dy dyy 55 8.758598 1 Dy dzz
107 -6.056007 1 Dy gxxzz 112 6.029855 1 Dy gyyyy
105 5.983834 1 Dy gxxyy 116 -5.988924 1 Dy gzzzz
Vector 99 Occ=0.000000D+00 E= 2.259802D+00
MO Center= 4.3D-01, -6.8D-03, -8.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.306740 1 Dy dxy 108 -6.360982 1 Dy gxyyy
110 -6.360749 1 Dy gxyzz 103 -5.843009 1 Dy gxxxy
55 2.534946 1 Dy dzz 53 -2.519739 1 Dy dyy
52 1.931913 1 Dy dxz 83 1.854781 1 Dy fxxy
105 1.758114 1 Dy gxxyy 107 -1.728588 1 Dy gxxzz
Vector 100 Occ=0.000000D+00 E= 2.260776D+00
MO Center= -3.6D-01, 5.8D-03, 8.9D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.663999 1 Dy dyz 106 -12.113612 1 Dy gxxyz
113 -12.092359 1 Dy gyyyz 115 -12.090660 1 Dy gyzzz
53 7.592705 1 Dy dyy 55 -7.590123 1 Dy dzz
105 -5.227875 1 Dy gxxyy 116 5.205838 1 Dy gzzzz
107 5.176180 1 Dy gxxzz 112 -5.188830 1 Dy gyyyy
Vector 101 Occ=0.000000D+00 E= 2.264914D+00
MO Center= 2.0D-01, -2.3D-03, -5.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.412488 1 Dy dxz 109 -5.758607 1 Dy gxyyz
111 -5.758197 1 Dy gxzzz 104 -5.282553 1 Dy gxxxz
90 -1.939969 1 Dy fyzz 51 -1.616786 1 Dy dxy
46 -1.530446 1 Dy dxz 84 1.523036 1 Dy fxxz
108 1.107259 1 Dy gxyyy 110 1.104681 1 Dy gxyzz
Vector 102 Occ=0.000000D+00 E= 2.271143D+00
MO Center= -2.6D-01, -7.7D-04, 3.0D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.671492 1 Dy dxy 108 -3.201717 1 Dy gxyyy
110 -3.201520 1 Dy gxyzz 103 -2.939810 1 Dy gxxxy
89 2.882312 1 Dy fyyz 99 -1.495635 1 Dy fyyz
91 -0.993092 1 Dy fzzz 69 -0.929015 1 Dy fyyz
45 -0.846814 1 Dy dxy 83 0.727674 1 Dy fxxy
Vector 103 Occ=0.000000D+00 E= 2.277957D+00
MO Center= 1.9D-01, 3.5D-03, 8.6D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.894022 1 Dy fxyz 52 -1.784719 1 Dy dxz
85 -1.667988 1 Dy fxyy 87 1.661624 1 Dy fxzz
96 -1.645110 1 Dy fxyz 109 1.221944 1 Dy gxyyz
111 1.223087 1 Dy gxzzz 104 1.137694 1 Dy gxxxz
95 0.983058 1 Dy fxyy 97 -0.909648 1 Dy fxzz
Vector 104 Occ=0.000000D+00 E= 2.290328D+00
MO Center= 5.8D-01, 2.7D-03, -2.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 10.987385 1 Dy dxx 102 -6.501725 1 Dy gxxxx
9 -6.462857 1 Dy s 107 -5.127500 1 Dy gxxzz
105 -5.087676 1 Dy gxxyy 122 4.406454 2 Cl s
114 4.300917 1 Dy gyyzz 23 -2.580795 1 Dy px
26 -2.342628 1 Dy px 53 -2.325625 1 Dy dyy
Vector 105 Occ=0.000000D+00 E= 2.305238D+00
MO Center= -1.1D-01, 6.0D-04, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.622639 1 Dy dxz 51 -15.527661 1 Dy dxy
104 -11.967324 1 Dy gxxxz 109 -11.958366 1 Dy gxyyz
111 -11.955781 1 Dy gxzzz 103 10.545524 1 Dy gxxxy
108 10.536781 1 Dy gxyyy 110 10.528768 1 Dy gxyzz
46 -2.898157 1 Dy dxz 45 2.553832 1 Dy dxy
Vector 106 Occ=0.000000D+00 E= 2.305321D+00
MO Center= -9.7D-02, 5.5D-04, -7.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.882173 1 Dy dxy 52 15.775499 1 Dy dxz
103 -12.154812 1 Dy gxxxy 108 -12.128513 1 Dy gxyyy
110 -12.132597 1 Dy gxyzz 104 -10.722196 1 Dy gxxxz
109 -10.699450 1 Dy gxyyz 111 -10.701228 1 Dy gxzzz
45 -2.939485 1 Dy dxy 46 -2.592935 1 Dy dxz
Vector 107 Occ=0.000000D+00 E= 2.308878D+00
MO Center= -1.1D-02, -1.7D-03, 9.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.461194 1 Dy fxyz 52 3.400622 1 Dy dxz
51 -2.960381 1 Dy dxy 104 -2.351632 1 Dy gxxxz
109 -2.297532 1 Dy gxyyz 111 -2.297664 1 Dy gxzzz
103 2.047994 1 Dy gxxxy 108 2.000207 1 Dy gxyyy
110 1.999610 1 Dy gxyzz 96 -1.911819 1 Dy fxyz
Vector 108 Occ=0.000000D+00 E= 2.359612D+00
MO Center= 4.7D-01, -1.7D-06, -3.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.425286 1 Dy dxx 9 -10.856294 1 Dy s
102 -10.060711 1 Dy gxxxx 105 -6.521994 1 Dy gxxyy
107 -6.548916 1 Dy gxxzz 114 6.513540 1 Dy gyyzz
122 -3.673890 2 Cl s 112 3.270587 1 Dy gyyyy
116 3.242908 1 Dy gzzzz 59 3.195052 1 Dy dyy
Vector 109 Occ=0.000000D+00 E= 2.488056D+00
MO Center= 5.7D-01, -1.9D-03, 2.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.078641 1 Dy dxz 109 -5.199834 1 Dy gxyyz
111 -5.199972 1 Dy gxzzz 104 -3.545429 1 Dy gxxxz
84 -2.374894 1 Dy fxxz 94 2.203841 1 Dy fxxz
51 -2.032104 1 Dy dxy 46 -1.540432 1 Dy dxz
108 1.492951 1 Dy gxyyy 110 1.493329 1 Dy gxyzz
Vector 110 Occ=0.000000D+00 E= 2.488975D+00
MO Center= 5.6D-01, 4.7D-04, -1.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.082019 1 Dy dxy 108 -5.202186 1 Dy gxyyy
110 -5.202021 1 Dy gxyzz 103 -3.549203 1 Dy gxxxy
83 -2.382975 1 Dy fxxy 93 2.206268 1 Dy fxxy
52 2.048882 1 Dy dxz 45 -1.540424 1 Dy dxy
109 -1.505840 1 Dy gxyyz 111 -1.504415 1 Dy gxzzz
Vector 111 Occ=0.000000D+00 E= 2.624504D+00
MO Center= 6.2D-01, 2.3D-04, -4.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.664848 1 Dy s 50 -8.650631 1 Dy dxx
102 4.692919 1 Dy gxxxx 105 4.603794 1 Dy gxxyy
107 4.606721 1 Dy gxxzz 85 -2.819544 1 Dy fxyy
87 -2.830097 1 Dy fxzz 23 2.669718 1 Dy px
59 -2.375096 1 Dy dyy 61 -2.374858 1 Dy dzz
Vector 112 Occ=0.000000D+00 E= 3.258987D+00
MO Center= 6.4D-01, 1.2D-04, -2.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.189739 1 Dy dxx 114 13.171777 1 Dy gyyzz
53 -9.720697 1 Dy dyy 55 -9.717033 1 Dy dzz
102 -8.541878 1 Dy gxxxx 8 -8.031079 1 Dy s
9 7.291215 1 Dy s 112 6.587182 1 Dy gyyyy
116 6.584641 1 Dy gzzzz 105 -5.152693 1 Dy gxxyy
Vector 113 Occ=0.000000D+00 E= 3.711659D+00
MO Center= -7.8D-01, -5.3D-05, 1.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 31.574169 1 Dy s 50 -26.397605 1 Dy dxx
105 22.939882 1 Dy gxxyy 107 22.936744 1 Dy gxxzz
114 16.070340 1 Dy gyyzz 53 -15.905055 1 Dy dyy
55 -15.900634 1 Dy dzz 102 14.125299 1 Dy gxxxx
59 -8.219603 1 Dy dyy 61 -8.219770 1 Dy dzz
Vector 114 Occ=0.000000D+00 E= 3.974179D+00
MO Center= -4.0D-01, 3.1D-03, -3.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.156084 1 Dy pz 22 12.330284 1 Dy pz
24 -10.966495 1 Dy py 84 -10.582635 1 Dy fxxz
89 -10.596277 1 Dy fyyz 91 -10.593046 1 Dy fzzz
21 -10.276236 1 Dy py 83 8.820548 1 Dy fxxy
88 8.831518 1 Dy fyyy 90 8.825129 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 3.974359D+00
MO Center= -4.0D-01, -2.4D-03, -2.3D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.159721 1 Dy py 21 12.325228 1 Dy py
25 10.964962 1 Dy pz 83 -10.582659 1 Dy fxxy
88 -10.592273 1 Dy fyyy 90 -10.595772 1 Dy fyzz
22 10.271539 1 Dy pz 84 -8.818499 1 Dy fxxz
89 -8.824170 1 Dy fyyz 91 -8.828233 1 Dy fzzz
Vector 116 Occ=0.000000D+00 E= 4.027160D+00
MO Center= 1.6D-01, -5.8D-04, 4.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.346223 1 Dy px 20 14.591139 1 Dy px
9 13.608329 1 Dy s 85 -13.310513 1 Dy fxyy
87 -13.309836 1 Dy fxzz 82 -13.024253 1 Dy fxxx
50 -11.778789 1 Dy dxx 105 8.551158 1 Dy gxxyy
107 8.550432 1 Dy gxxzz 92 -6.326596 1 Dy fxxx
Vector 117 Occ=0.000000D+00 E= 4.350213D+00
MO Center= 1.7D+00, -7.4D-06, 5.7D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.906797 2 Cl s 121 6.760135 2 Cl s
23 -6.234215 1 Dy px 20 -5.100084 1 Dy px
82 4.710086 1 Dy fxxx 85 4.561075 1 Dy fxyy
87 4.560627 1 Dy fxzz 148 -4.093818 2 Cl dxx
151 -3.980899 2 Cl dyy 153 -3.980903 2 Cl dzz
Vector 118 Occ=0.000000D+00 E= 7.117521D+00
MO Center= -4.0D-01, 2.9D-04, -2.5D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.044048 1 Dy fxyz 86 -2.814881 1 Dy fxyz
75 -2.276600 1 Dy fxyy 77 2.279094 1 Dy fxzz
66 -2.164626 1 Dy fxyz 85 1.592253 1 Dy fxyy
87 -1.578765 1 Dy fxzz 65 1.219496 1 Dy fxyy
67 -1.218985 1 Dy fxzz 96 0.911232 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.148706D+00
MO Center= -4.0D-01, -2.1D-04, 6.8D-04, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.680774 1 Dy fyzz 90 -2.565661 1 Dy fyzz
70 -1.990290 1 Dy fyzz 78 -1.189357 1 Dy fyyy
100 0.811740 1 Dy fyzz 88 0.805155 1 Dy fyyy
74 0.659555 1 Dy fxxz 68 0.640953 1 Dy fyyy
84 -0.401703 1 Dy fxxz 64 -0.339436 1 Dy fxxz
Vector 120 Occ=0.000000D+00 E= 7.170730D+00
MO Center= -4.0D-01, -1.0D-04, 1.1D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.688427 1 Dy fyyz 89 -2.556446 1 Dy fyyz
69 -2.000732 1 Dy fyyz 81 -1.194325 1 Dy fzzz
91 0.817989 1 Dy fzzz 99 0.813235 1 Dy fyyz
73 -0.664983 1 Dy fxxy 71 0.647096 1 Dy fzzz
83 0.423933 1 Dy fxxy 63 0.346320 1 Dy fxxy
Vector 121 Occ=0.000000D+00 E= 7.191788D+00
MO Center= -4.0D-01, -7.6D-04, 3.9D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.482891 1 Dy fxyz 86 -3.104249 1 Dy fxyz
66 -2.432418 1 Dy fxyz 75 2.048300 1 Dy fxyy
77 -1.944884 1 Dy fxzz 85 -1.401098 1 Dy fxyy
87 1.364035 1 Dy fxzz 65 -1.107726 1 Dy fxyy
67 1.059045 1 Dy fxzz 96 1.003386 1 Dy fxyz
Vector 122 Occ=0.000000D+00 E= 7.247771D+00
MO Center= -4.6D-01, -4.9D-04, -1.2D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.709797 1 Dy fxxz 84 -2.682222 1 Dy fxxz
64 -1.994688 1 Dy fxxz 52 1.347072 1 Dy dxz
109 -1.054272 1 Dy gxyyz 111 -1.054209 1 Dy gxzzz
94 1.019636 1 Dy fxxz 81 -0.969542 1 Dy fzzz
104 -0.876639 1 Dy gxxxz 79 -0.850536 1 Dy fyyz
Vector 123 Occ=0.000000D+00 E= 7.250062D+00
MO Center= -4.6D-01, 9.4D-03, -7.5D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.702893 1 Dy fxxy 83 -2.677048 1 Dy fxxy
63 -1.992144 1 Dy fxxy 51 1.468513 1 Dy dxy
108 -1.151364 1 Dy gxyyy 110 -1.151495 1 Dy gxyzz
93 1.016751 1 Dy fxxy 78 -0.985890 1 Dy fyyy
103 -0.974682 1 Dy gxxxy 80 -0.794777 1 Dy fyzz
Vector 124 Occ=0.000000D+00 E= 7.261910D+00
MO Center= -3.8D-01, -4.2D-03, 1.7D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.944112 1 Dy dyz 42 -2.595434 1 Dy dyz
106 -2.338579 1 Dy gxxyz 113 -2.340627 1 Dy gyyyz
115 -2.340615 1 Dy gyzzz 53 -1.632814 1 Dy dyy
55 1.613229 1 Dy dzz 51 -1.500035 1 Dy dxy
39 1.449051 1 Dy dxy 43 -1.436235 1 Dy dzz
Vector 125 Occ=0.000000D+00 E= 7.274394D+00
MO Center= -3.6D-01, 9.9D-03, -3.1D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.753618 1 Dy dxy 39 3.519404 1 Dy dxy
103 3.045076 1 Dy gxxxy 108 3.005654 1 Dy gxyyy
110 3.005577 1 Dy gxyzz 45 -1.851164 1 Dy dxy
33 -1.744259 1 Dy dxy 52 -1.682198 1 Dy dxz
40 1.577533 1 Dy dxz 104 1.364820 1 Dy gxxxz
Vector 126 Occ=0.000000D+00 E= 7.275101D+00
MO Center= -3.5D-01, -9.3D-04, -3.7D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -3.896532 1 Dy dxz 40 3.656819 1 Dy dxz
104 3.162023 1 Dy gxxxz 109 3.120207 1 Dy gxyyz
111 3.120225 1 Dy gxzzz 51 2.000251 1 Dy dxy
46 -1.924039 1 Dy dxz 39 -1.884087 1 Dy dxy
34 -1.812299 1 Dy dxz 103 -1.625678 1 Dy gxxxy
Vector 127 Occ=0.000000D+00 E= 7.279052D+00
MO Center= -4.0D-01, -2.2D-03, 3.0D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.624884 1 Dy dyz 42 -3.208484 1 Dy dyz
106 -2.880423 1 Dy gxxyz 113 -2.883131 1 Dy gyyyz
115 -2.883068 1 Dy gyzzz 48 1.645654 1 Dy dyz
36 1.595195 1 Dy dyz 55 -1.542263 1 Dy dzz
53 1.454261 1 Dy dyy 43 1.350838 1 Dy dzz
Vector 128 Occ=0.000000D+00 E= 7.287915D+00
MO Center= -5.5D-01, -1.2D-02, 4.7D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.163741 1 Dy fxzz 75 2.005520 1 Dy fxyy
50 -1.848810 1 Dy dxx 87 -1.644173 1 Dy fxzz
85 -1.535359 1 Dy fxyy 72 -1.417096 1 Dy fxxx
102 1.325737 1 Dy gxxxx 114 -1.302525 1 Dy gyyzz
38 1.176195 1 Dy dxx 67 -1.153197 1 Dy fxzz
Vector 129 Occ=0.000000D+00 E= 7.516560D+00
MO Center= -2.1D-01, 1.1D-03, -8.9D-04, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.421277 1 Dy s 47 -2.250166 1 Dy dyy
49 -2.251281 1 Dy dzz 6 -2.237268 1 Dy s
38 -1.976347 1 Dy dxx 50 -1.983927 1 Dy dxx
41 1.709976 1 Dy dyy 43 1.712135 1 Dy dzz
114 -1.486086 1 Dy gyyzz 9 -1.466190 1 Dy s
Vector 130 Occ=0.000000D+00 E= 8.071098D+00
MO Center= -5.7D-01, 8.4D-05, 3.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 25.545857 1 Dy s 9 -21.310333 1 Dy s
105 -19.282402 1 Dy gxxyy 107 -19.279983 1 Dy gxxzz
114 -17.302966 1 Dy gyyzz 50 15.838300 1 Dy dxx
6 -15.551303 1 Dy s 53 12.605203 1 Dy dyy
55 12.602212 1 Dy dzz 102 -10.440694 1 Dy gxxxx
Vector 131 Occ=0.000000D+00 E= 8.544040D+00
MO Center= -4.0D-01, -1.0D-03, -3.4D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 33.022360 1 Dy py 83 -17.921452 1 Dy fxxy
88 -17.931475 1 Dy fyyy 90 -17.934298 1 Dy fyzz
22 17.803808 1 Dy pz 18 -12.349051 1 Dy py
24 12.264639 1 Dy py 84 -9.662581 1 Dy fxxz
89 -9.663300 1 Dy fyyz 91 -9.669566 1 Dy fzzz
Vector 132 Occ=0.000000D+00 E= 8.544851D+00
MO Center= -4.0D-01, 1.4D-03, -2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 33.014810 1 Dy pz 84 -17.915379 1 Dy fxxz
89 -17.929573 1 Dy fyyz 91 -17.926395 1 Dy fzzz
21 -17.806016 1 Dy py 19 -12.343953 1 Dy pz
25 12.259788 1 Dy pz 83 9.662057 1 Dy fxxy
88 9.671085 1 Dy fyyy 90 9.661829 1 Dy fyzz
Vector 133 Occ=0.000000D+00 E= 8.628107D+00
MO Center= -2.6D-01, -4.0D-04, 2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 37.709808 1 Dy px 82 -20.851965 1 Dy fxxx
85 -20.927653 1 Dy fxyy 87 -20.926220 1 Dy fxzz
23 15.083462 1 Dy px 17 -14.271574 1 Dy px
9 5.481619 1 Dy s 72 -5.276331 1 Dy fxxx
75 -5.216189 1 Dy fxyy 77 -5.218216 1 Dy fxzz
Vector 134 Occ=0.000000D+00 E= 1.413035D+01
MO Center= 1.9D+00, -7.7D-08, 2.8D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.970949 2 Cl s 122 4.532045 2 Cl s
119 -3.141519 2 Cl s 142 -2.592637 2 Cl dxx
145 -2.588882 2 Cl dyy 147 -2.588882 2 Cl dzz
151 -1.906024 2 Cl dyy 153 -1.906024 2 Cl dzz
148 -1.890096 2 Cl dxx 120 1.368111 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.752221D+01
MO Center= -4.0D-01, 5.4D-04, 2.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 32.977326 1 Dy py 22 18.529991 1 Dy pz
83 -15.635139 1 Dy fxxy 88 -15.639815 1 Dy fyyy
90 -15.639381 1 Dy fyzz 73 -12.186541 1 Dy fxxy
78 -12.182749 1 Dy fyyy 80 -12.183493 1 Dy fyzz
84 -8.785368 1 Dy fxxz 89 -8.788842 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.752425D+01
MO Center= -4.0D-01, -7.7D-04, 1.4D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.946953 1 Dy pz 21 -18.533859 1 Dy py
84 -15.620823 1 Dy fxxz 89 -15.624770 1 Dy fyyz
91 -15.625242 1 Dy fzzz 74 -12.175550 1 Dy fxxz
79 -12.173033 1 Dy fyyz 81 -12.172221 1 Dy fzzz
83 8.787310 1 Dy fxxy 88 8.789416 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.758680D+01
MO Center= -4.4D-01, 2.3D-04, -1.7D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.349064 1 Dy px 82 -18.400544 1 Dy fxxx
85 -18.398240 1 Dy fxyy 87 -18.398332 1 Dy fxzz
72 -14.036295 1 Dy fxxx 75 -14.037857 1 Dy fxyy
77 -14.037732 1 Dy fxzz 23 9.988382 1 Dy px
14 4.555621 1 Dy px 17 3.922244 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.858925D+01
MO Center= -3.8D-01, -1.3D-05, 8.8D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.437928 1 Dy s 8 -22.486265 1 Dy s
5 -21.344452 1 Dy s 9 15.267772 1 Dy s
105 13.675920 1 Dy gxxyy 107 13.675999 1 Dy gxxzz
114 12.595461 1 Dy gyyzz 38 -10.404230 1 Dy dxx
50 -10.450014 1 Dy dxx 41 -10.293186 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.568732D+01
MO Center= 1.9D+00, -8.3D-07, 1.1D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.669087 2 Cl pz 125 2.644458 2 Cl pz
127 -2.180100 2 Cl py 124 -2.159984 2 Cl py
135 -1.884527 2 Cl pz 134 1.539275 2 Cl py
138 0.991817 2 Cl pz 137 -0.810113 2 Cl py
141 -0.480733 2 Cl pz 140 0.392661 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.568737D+01
MO Center= 1.9D+00, 3.1D-07, 3.5D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.669087 2 Cl py 124 2.644459 2 Cl py
128 2.180100 2 Cl pz 125 2.159984 2 Cl pz
134 -1.884530 2 Cl py 135 -1.539277 2 Cl pz
137 0.991821 2 Cl py 138 0.810115 2 Cl pz
140 -0.480734 2 Cl py 141 -0.392662 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.697593D+01
MO Center= 1.9D+00, 1.8D-07, 1.2D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.606167 1 Dy s 123 3.569945 2 Cl px
126 3.560821 2 Cl px 50 3.166846 1 Dy dxx
133 -2.786827 2 Cl px 53 -2.162523 1 Dy dyy
55 -2.162515 1 Dy dzz 114 2.087023 1 Dy gyyzz
136 2.032987 2 Cl px 20 -1.895632 1 Dy px
Vector 142 Occ=0.000000D+00 E= 4.836982D+01
MO Center= -4.0D-01, 8.2D-06, 6.3D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.657671 1 Dy py 18 18.883425 1 Dy py
73 -16.522853 1 Dy fxxy 78 -16.522291 1 Dy fyyy
80 -16.522388 1 Dy fyzz 83 -11.466387 1 Dy fxxy
88 -11.468456 1 Dy fyyy 90 -11.468404 1 Dy fyzz
63 -9.685258 1 Dy fxxy 68 -9.684881 1 Dy fyyy
Vector 143 Occ=0.000000D+00 E= 4.837036D+01
MO Center= -4.0D-01, -3.0D-06, 2.2D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.657356 1 Dy pz 19 18.883418 1 Dy pz
74 -16.522808 1 Dy fxxz 79 -16.522343 1 Dy fyyz
81 -16.522133 1 Dy fzzz 84 -11.466193 1 Dy fxxz
89 -11.468211 1 Dy fyyz 91 -11.468327 1 Dy fzzz
64 -9.685046 1 Dy fxxz 69 -9.684542 1 Dy fyyz
Vector 144 Occ=0.000000D+00 E= 4.845448D+01
MO Center= -4.0D-01, -6.3D-06, -2.0D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.226050 1 Dy px 17 18.798932 1 Dy px
72 -16.684555 1 Dy fxxx 75 -16.682430 1 Dy fxyy
77 -16.682454 1 Dy fxzz 82 -11.879506 1 Dy fxxx
85 -11.886281 1 Dy fxyy 87 -11.886269 1 Dy fxzz
62 -9.722167 1 Dy fxxx 65 -9.723159 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.203659D+01
MO Center= -4.2D-01, 5.4D-07, -2.6D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.520551 1 Dy s 32 -33.417946 1 Dy dxx
35 -33.435092 1 Dy dyy 37 -33.435113 1 Dy dzz
4 -22.411579 1 Dy s 8 -20.539386 1 Dy s
38 -15.950765 1 Dy dxx 41 -15.857656 1 Dy dyy
43 -15.857635 1 Dy dzz 9 14.857396 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.213651D+02
MO Center= -4.0D-01, -3.5D-05, -2.8D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.440827 1 Dy py 63 13.610272 1 Dy fxxy
68 13.610372 1 Dy fyyy 70 13.610279 1 Dy fyzz
16 12.799184 1 Dy pz 64 10.595607 1 Dy fxxz
69 10.595779 1 Dy fyyz 71 10.595606 1 Dy fzzz
18 -7.963105 1 Dy py 19 -6.199258 1 Dy pz
Vector 147 Occ=0.000000D+00 E= 1.213677D+02
MO Center= -4.0D-01, 5.1D-05, -5.9D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.283522 1 Dy pz 15 -13.182355 1 Dy py
64 12.652296 1 Dy fxxz 69 12.652210 1 Dy fyyz
71 12.652314 1 Dy fzzz 63 -10.912851 1 Dy fxxy
68 -10.912836 1 Dy fyyy 70 -10.912978 1 Dy fyzz
19 -7.402617 1 Dy pz 18 6.384927 1 Dy py
Vector 148 Occ=0.000000D+00 E= 1.213741D+02
MO Center= -4.0D-01, -1.6D-05, 8.5D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.892885 1 Dy px 62 16.465021 1 Dy fxxx
65 16.464867 1 Dy fxyy 67 16.464858 1 Dy fxzz
17 -9.641679 1 Dy px 16 6.952106 1 Dy pz
64 5.755139 1 Dy fxxz 69 5.755242 1 Dy fyyz
71 5.755233 1 Dy fzzz 72 5.736688 1 Dy fxxx
Vector 149 Occ=0.000000D+00 E= 1.239485D+02
MO Center= -4.1D-01, -3.8D-07, 1.6D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.317907 1 Dy s 4 -48.814136 1 Dy s
32 -48.077020 1 Dy dxx 35 -48.090472 1 Dy dyy
37 -48.090462 1 Dy dzz 3 35.000002 1 Dy s
5 20.043569 1 Dy s 8 -17.952983 1 Dy s
2 -17.495944 1 Dy s 38 -16.481946 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.209093D+02
MO Center= 1.9D+00, 2.4D-09, -5.2D-09, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978760 2 Cl s 119 -1.764870 2 Cl s
117 -1.555224 2 Cl s 121 1.114555 2 Cl s
122 1.018958 2 Cl s 120 0.786526 2 Cl s
142 -0.614266 2 Cl dxx 145 -0.613706 2 Cl dyy
147 -0.613706 2 Cl dzz 148 -0.423726 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.767223D+02
MO Center= -4.0D-01, 2.2D-07, -7.3D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.224234 1 Dy s 4 -27.527371 1 Dy s
3 27.372623 1 Dy s 32 -20.915114 1 Dy dxx
35 -20.919081 1 Dy dyy 37 -20.919081 1 Dy dzz
2 -14.175233 1 Dy s 5 13.854032 1 Dy s
38 -5.928099 1 Dy dxx 41 -5.906033 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.060590D+02
MO Center= -4.0D-01, 7.7D-09, -5.0D-08, r^2= 9.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.542644 1 Dy s 3 20.238846 1 Dy s
4 -15.675583 1 Dy s 2 -13.117330 1 Dy s
32 -9.831339 1 Dy dxx 35 -9.832380 1 Dy dyy
37 -9.832381 1 Dy dzz 5 8.549443 1 Dy s
7 -2.489627 1 Dy s 38 -2.254741 1 Dy dxx
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-157895-perm/dft-b3lyp-157895.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1472.9 date: Tue May 17 08:43:08 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Caching 1-el integrals
Total DFT energy = -1345.309472942123
One electron energy = -2493.877895379689
Coulomb energy = 1081.976005724804
Exchange-Corr. energy = -80.845519469405
Nuclear repulsion energy = 147.437936182167
Numeric. integr. density = 53.999999953560
Total iterative time = 16.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.258926D+00
MO Center= -4.0D-01, 1.6D-04, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721566 1 Dy s 4 -0.570768 1 Dy s
8 -0.477597 1 Dy s 3 0.268733 1 Dy s
6 0.241600 1 Dy s 9 -0.198862 1 Dy s
44 -0.170877 1 Dy dxx 47 -0.168421 1 Dy dyy
49 -0.168064 1 Dy dzz 7 -0.146394 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397496D+00
MO Center= -3.6D-01, 2.1D-04, -4.8D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.678593 1 Dy px 14 0.446111 1 Dy px
23 0.420116 1 Dy px 22 -0.274501 1 Dy pz
17 0.241078 1 Dy px 16 -0.186668 1 Dy pz
25 -0.162386 1 Dy pz 11 0.154706 1 Dy px
19 -0.105833 1 Dy pz 85 -0.074425 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392264D+00
MO Center= -4.0D-01, -6.1D-04, 7.6D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.659780 1 Dy py 15 0.448970 1 Dy py
24 0.391900 1 Dy py 22 0.263440 1 Dy pz
18 0.253402 1 Dy py 16 0.179283 1 Dy pz
25 0.156447 1 Dy pz 12 0.155604 1 Dy py
20 0.117616 1 Dy px 19 0.101228 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388506D+00
MO Center= -3.9D-01, 5.4D-04, -5.6D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.610287 1 Dy pz 16 0.415393 1 Dy pz
25 0.363767 1 Dy pz 21 -0.287170 1 Dy py
20 0.251817 1 Dy px 19 0.233444 1 Dy pz
15 -0.195449 1 Dy py 24 -0.171186 1 Dy py
14 0.165628 1 Dy px 23 0.157116 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.873707D-01
MO Center= 1.8D+00, 4.1D-05, -1.7D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720117 2 Cl s 120 -0.402941 2 Cl s
122 0.302214 2 Cl s 119 -0.223146 2 Cl s
20 -0.141893 1 Dy px 50 0.123187 1 Dy dxx
118 0.109104 2 Cl s 14 -0.092398 1 Dy px
23 -0.079648 1 Dy px 148 0.072171 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.737595D-01
MO Center= -4.0D-01, 6.4D-05, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.542457 1 Dy fyyz 79 0.702166 1 Dy fyyz
63 -0.684585 1 Dy fxxy 89 0.442314 1 Dy fyyz
71 -0.411443 1 Dy fzzz 73 -0.311561 1 Dy fxxy
64 -0.307550 1 Dy fxxz 65 -0.244082 1 Dy fxyy
68 0.229885 1 Dy fyyy 83 -0.195934 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.713756D-01
MO Center= -3.9D-01, -1.3D-05, 1.4D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.343857 1 Dy fyzz 67 0.677609 1 Dy fxzz
80 0.612015 1 Dy fyzz 68 -0.473022 1 Dy fyyy
65 0.426796 1 Dy fxyy 90 0.386116 1 Dy fyzz
62 -0.368116 1 Dy fxxx 66 -0.314730 1 Dy fxyz
77 0.309161 1 Dy fxzz 69 0.236412 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.686556D-01
MO Center= -3.9D-01, -6.0D-04, 7.6D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.502734 1 Dy fxyz 65 1.013971 1 Dy fxyy
64 0.786856 1 Dy fxxz 76 0.684344 1 Dy fxyz
63 -0.602722 1 Dy fxxy 75 0.461903 1 Dy fxyy
86 0.430529 1 Dy fxyz 67 -0.367898 1 Dy fxzz
74 0.358618 1 Dy fxxz 85 0.292324 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.622930D-01
MO Center= -3.9D-01, 4.2D-04, 2.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.142362 1 Dy fxxy 64 0.990096 1 Dy fxxz
70 -0.622633 1 Dy fyzz 73 0.520946 1 Dy fxxy
71 -0.470196 1 Dy fzzz 74 0.451481 1 Dy fxxz
69 0.419863 1 Dy fyyz 83 0.329312 1 Dy fxxy
66 -0.325686 1 Dy fxyz 84 0.285418 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.563849D-01
MO Center= -4.0D-01, -1.9D-04, -8.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.323817 1 Dy fxyz 64 -0.879686 1 Dy fxxz
63 0.853942 1 Dy fxxy 67 -0.701507 1 Dy fxzz
76 0.603981 1 Dy fxyz 69 0.520200 1 Dy fyyz
74 -0.401448 1 Dy fxxz 73 0.389710 1 Dy fxxy
86 0.381966 1 Dy fxyz 65 0.373038 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.483029D-01
MO Center= -3.8D-01, 7.2D-04, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.958260 1 Dy fxzz 70 -0.859758 1 Dy fyzz
64 -0.643349 1 Dy fxxz 65 0.645021 1 Dy fxyy
62 -0.534612 1 Dy fxxx 77 0.438269 1 Dy fxzz
80 -0.392545 1 Dy fyzz 74 -0.294136 1 Dy fxxz
75 0.295263 1 Dy fxyy 87 0.283087 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.257180D-01
MO Center= -4.0D-01, 2.1D-06, -6.6D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.765924 1 Dy fxyz 65 -1.046364 1 Dy fxyy
67 0.948119 1 Dy fxzz 76 0.808801 1 Dy fxyz
86 0.519755 1 Dy fxyz 75 -0.479332 1 Dy fxyy
77 0.434168 1 Dy fxzz 85 -0.308307 1 Dy fxyy
87 0.278694 1 Dy fxzz 64 0.203993 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.540666D-01
MO Center= 1.6D+00, 1.9D-04, -8.2D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512324 2 Cl px 50 -0.461138 1 Dy dxx
9 -0.342082 1 Dy s 123 -0.330098 2 Cl px
139 0.257121 2 Cl px 133 0.249371 2 Cl px
53 0.189373 1 Dy dyy 55 0.188002 1 Dy dzz
8 0.169941 1 Dy s 102 0.135229 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.256878D-01
MO Center= 1.7D+00, -2.2D-04, -1.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.415383 1 Dy dxz 138 0.415747 2 Cl pz
51 -0.348710 1 Dy dxy 137 -0.348877 2 Cl py
125 -0.254086 2 Cl pz 141 0.250272 2 Cl pz
124 0.213213 2 Cl py 140 -0.209962 2 Cl py
135 0.188757 2 Cl pz 134 -0.158394 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.255737D-01
MO Center= 1.7D+00, 2.5D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.415295 1 Dy dxy 137 0.415875 2 Cl py
52 0.348321 1 Dy dxz 138 0.348956 2 Cl pz
124 -0.254145 2 Cl py 140 0.250126 2 Cl py
125 -0.213255 2 Cl pz 141 0.209934 2 Cl pz
134 0.188809 2 Cl py 135 0.158431 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.817157D-01
MO Center= -5.2D-01, 1.3D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.491530 1 Dy s 50 -0.595246 1 Dy dxx
8 -0.397421 1 Dy s 56 -0.368959 1 Dy dxx
53 0.342330 1 Dy dyy 55 0.318601 1 Dy dzz
114 -0.244200 1 Dy gyyzz 5 0.216666 1 Dy s
4 -0.165436 1 Dy s 102 0.162942 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.060076D-01
MO Center= -4.0D-01, -2.7D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.406038 1 Dy dyz 55 -0.639296 1 Dy dzz
53 0.634555 1 Dy dyy 60 0.460030 1 Dy dyz
106 -0.426775 1 Dy gxxyz 113 -0.401134 1 Dy gyyyz
115 -0.402902 1 Dy gyzzz 36 -0.291663 1 Dy dyz
59 0.211209 1 Dy dyy 61 -0.205573 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.016488D-01
MO Center= -4.0D-01, 3.4D-04, -3.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.271042 1 Dy dyz 53 -0.702103 1 Dy dyy
55 0.701671 1 Dy dzz 60 0.427316 1 Dy dyz
106 -0.387278 1 Dy gxxyz 113 -0.364449 1 Dy gyyyz
115 -0.364190 1 Dy gyzzz 36 -0.261358 1 Dy dyz
61 0.236861 1 Dy dzz 59 -0.235078 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.788608D-01
MO Center= -5.3D-01, -3.0D-03, -5.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.731148 1 Dy dxy 57 0.632360 1 Dy dxy
103 -0.502779 1 Dy gxxxy 108 -0.489670 1 Dy gxyyy
110 -0.490319 1 Dy gxyzz 33 -0.361723 1 Dy dxy
52 0.340086 1 Dy dxz 45 0.210127 1 Dy dxy
140 -0.208143 2 Cl py 27 -0.177190 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.786545D-01
MO Center= -5.2D-01, 5.4D-03, 2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.728556 1 Dy dxz 58 0.631716 1 Dy dxz
104 -0.501314 1 Dy gxxxz 109 -0.489372 1 Dy gxyyz
111 -0.489109 1 Dy gxzzz 34 -0.361074 1 Dy dxz
51 -0.339155 1 Dy dxy 46 0.209646 1 Dy dxz
141 -0.208100 2 Cl pz 28 -0.175592 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.573780D-01
MO Center= -1.2D+00, 1.2D-03, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.740431 1 Dy dxx 9 0.437657 1 Dy s
26 -0.337729 1 Dy px 56 0.322411 1 Dy dxx
55 -0.298109 1 Dy dzz 53 -0.291136 1 Dy dyy
122 -0.264651 2 Cl s 20 0.260185 1 Dy px
29 -0.216612 1 Dy px 139 0.213680 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.006568D-01
MO Center= -2.4D-01, -6.8D-04, -4.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.608214 1 Dy py 51 0.509368 1 Dy dxy
30 0.471793 1 Dy py 28 0.356958 1 Dy pz
52 0.299624 1 Dy dxz 31 0.276786 1 Dy pz
21 -0.187618 1 Dy py 140 -0.158710 2 Cl py
137 -0.143389 2 Cl py 103 -0.142059 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.001152D-01
MO Center= -2.4D-01, -1.2D-03, 5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.606316 1 Dy pz 52 0.505661 1 Dy dxz
31 0.475013 1 Dy pz 27 -0.355863 1 Dy py
51 -0.296142 1 Dy dxy 30 -0.278902 1 Dy py
22 -0.187126 1 Dy pz 141 -0.157824 2 Cl pz
138 -0.143079 2 Cl pz 104 -0.141081 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.195707D-01
MO Center= 1.3D+00, 1.3D-04, 5.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.241188 1 Dy s 29 1.166245 1 Dy px
129 -0.753134 2 Cl s 122 -0.617113 2 Cl s
9 -0.562126 1 Dy s 50 0.527160 1 Dy dxx
56 0.454452 1 Dy dxx 26 0.340565 1 Dy px
130 0.300428 2 Cl px 139 0.186484 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.217701D-02
MO Center= -2.0D+00, 5.9D-04, 3.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.134414 1 Dy s 10 -1.873188 1 Dy s
29 0.762107 1 Dy px 122 -0.591268 2 Cl s
53 -0.374199 1 Dy dyy 55 -0.373263 1 Dy dzz
129 -0.338111 2 Cl s 59 -0.273033 1 Dy dyy
61 -0.273857 1 Dy dzz 139 0.248573 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.397825D-02
MO Center= 2.1D+00, 4.1D-03, -6.5D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.209235 2 Cl pz 131 -0.822560 2 Cl py
28 -0.653090 1 Dy pz 52 -0.561205 1 Dy dxz
27 0.444889 1 Dy py 141 -0.420794 2 Cl pz
51 0.381781 1 Dy dxy 140 0.286280 2 Cl py
109 0.245319 1 Dy gxyyz 111 0.244939 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.388889D-02
MO Center= 2.1D+00, -3.7D-03, -2.5D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.203361 2 Cl py 132 0.819228 2 Cl pz
27 -0.662807 1 Dy py 51 -0.556673 1 Dy dxy
28 -0.450574 1 Dy pz 140 -0.418561 2 Cl py
52 -0.378938 1 Dy dxz 141 -0.284905 2 Cl pz
108 0.242662 1 Dy gxyyy 110 0.243123 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.658150D-02
MO Center= 1.4D+00, 1.9D-03, -8.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.789569 2 Cl s 29 -1.848746 1 Dy px
10 -1.640356 1 Dy s 122 -1.410124 2 Cl s
9 -0.884151 1 Dy s 139 -0.656899 2 Cl px
53 0.407392 1 Dy dyy 55 0.404548 1 Dy dzz
50 -0.394660 1 Dy dxx 114 -0.304758 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.714974D-02
MO Center= -9.0D-01, 4.0D-03, 2.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.573015 1 Dy py 30 -1.552653 1 Dy py
28 0.921453 1 Dy pz 31 -0.909923 1 Dy pz
131 0.837556 2 Cl py 51 -0.563390 1 Dy dxy
132 0.491320 2 Cl pz 93 -0.399717 1 Dy fxxy
140 -0.372422 2 Cl py 24 0.370456 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.694630D-02
MO Center= -9.0D-01, -7.0D-03, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.581340 1 Dy pz 31 -1.552269 1 Dy pz
27 -0.927061 1 Dy py 30 0.909617 1 Dy py
132 0.829018 2 Cl pz 52 -0.558110 1 Dy dxz
131 -0.485318 2 Cl py 94 -0.401802 1 Dy fxxz
25 0.373434 1 Dy pz 99 -0.373987 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.549821D-02
MO Center= 2.1D+00, -3.0D-04, -5.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.438741 2 Cl s 130 -2.647411 2 Cl px
122 -2.502360 2 Cl s 10 -1.655859 1 Dy s
29 -1.534030 1 Dy px 9 -1.061033 1 Dy s
59 -0.477422 1 Dy dyy 61 -0.477410 1 Dy dzz
121 0.475644 2 Cl s 151 0.442929 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.491491D-02
MO Center= -3.4D-01, 1.9D-04, -2.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.699928 1 Dy dyz 106 -1.775077 1 Dy gxxyz
113 -1.751945 1 Dy gyyyz 115 -1.752968 1 Dy gyzzz
53 1.720006 1 Dy dyy 55 -1.620238 1 Dy dzz
60 -1.545486 1 Dy dyz 107 0.812093 1 Dy gxxzz
112 -0.810294 1 Dy gyyyy 105 -0.790478 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.717358D-02
MO Center= -3.4D-01, -2.0D-05, 2.6D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.375952 1 Dy dyz 55 1.910365 1 Dy dzz
53 -1.844419 1 Dy dyy 106 -1.620477 1 Dy gxxyz
113 -1.599222 1 Dy gyyyz 115 -1.599270 1 Dy gyzzz
60 -1.392493 1 Dy dyz 105 0.908134 1 Dy gxxyy
116 -0.902100 1 Dy gzzzz 107 -0.894250 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 4.005681D-02
MO Center= 2.0D-01, -1.6D-04, 7.5D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.615990 1 Dy s 26 2.602546 1 Dy px
29 -1.286002 1 Dy px 50 1.179082 1 Dy dxx
55 -0.959533 1 Dy dzz 53 -0.905204 1 Dy dyy
122 -0.841586 2 Cl s 139 0.836078 2 Cl px
10 -0.724017 1 Dy s 114 0.720614 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.247498D-02
MO Center= -5.1D-02, 3.7D-03, 1.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.962674 1 Dy dxy 57 -2.658746 1 Dy dxy
103 -2.360393 1 Dy gxxxy 108 -2.346037 1 Dy gxyyy
110 -2.344881 1 Dy gxyzz 131 0.773678 2 Cl py
52 -0.718514 1 Dy dxz 30 -0.657022 1 Dy py
45 -0.597974 1 Dy dxy 58 0.384650 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.256299D-02
MO Center= -5.2D-02, -3.7D-03, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.965315 1 Dy dxz 58 -2.658758 1 Dy dxz
104 -2.361716 1 Dy gxxxz 109 -2.346283 1 Dy gxyyz
111 -2.347331 1 Dy gxzzz 132 0.773268 2 Cl pz
51 0.717825 1 Dy dxy 31 -0.656661 1 Dy pz
46 -0.598674 1 Dy dxz 57 -0.384663 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.384158D-01
MO Center= -1.8D-01, -1.7D-04, 5.1D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.582471 2 Cl s 9 -4.135640 1 Dy s
26 -4.138508 1 Dy px 122 2.994947 2 Cl s
56 -2.828057 1 Dy dxx 10 -2.212941 1 Dy s
29 -2.070466 1 Dy px 139 -1.828864 2 Cl px
53 -1.655381 1 Dy dyy 55 -1.660254 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.110872D-01
MO Center= 1.2D-01, 2.6D-04, -8.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.269984 1 Dy s 56 -5.165886 1 Dy dxx
129 4.170177 2 Cl s 59 -3.940772 1 Dy dyy
61 -3.940270 1 Dy dzz 26 -2.164484 1 Dy px
130 -2.065293 2 Cl px 8 -1.447864 1 Dy s
29 -1.124695 1 Dy px 53 -1.090736 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.495476D-01
MO Center= 1.5D+00, -5.4D-04, 5.8D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.450713 2 Cl s 9 -3.357889 1 Dy s
139 -2.927076 2 Cl px 130 1.576933 2 Cl px
53 1.524023 1 Dy dyy 55 1.520915 1 Dy dzz
121 -1.409603 2 Cl s 50 1.352209 1 Dy dxx
114 -1.216216 1 Dy gyyzz 92 -1.127629 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.560813D-01
MO Center= 1.4D+00, 1.4D-03, 1.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.435222 1 Dy fxxy 149 -1.132665 2 Cl dxy
51 0.938145 1 Dy dxy 131 0.806541 2 Cl py
140 -0.681226 2 Cl py 27 -0.630877 1 Dy py
108 -0.633364 1 Dy gxyyy 110 -0.633546 1 Dy gxyzz
24 -0.547580 1 Dy py 103 -0.520678 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.561274D-01
MO Center= 1.4D+00, -1.6D-04, -4.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.435064 1 Dy fxxz 150 -1.132443 2 Cl dxz
52 0.938363 1 Dy dxz 132 0.807317 2 Cl pz
141 -0.682511 2 Cl pz 28 -0.631634 1 Dy pz
109 -0.633921 1 Dy gxyyz 111 -0.633558 1 Dy gxzzz
25 -0.548601 1 Dy pz 104 -0.520729 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.599625D-01
MO Center= 1.6D+00, -2.2D-04, -4.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045029 2 Cl dyz 96 0.932645 1 Dy fxyz
54 0.519035 1 Dy dyz 151 0.466187 2 Cl dyy
153 -0.468002 2 Cl dzz 97 -0.417993 1 Dy fxzz
95 0.415773 1 Dy fxyy 60 -0.306807 1 Dy dyz
113 -0.281984 1 Dy gyyyz 115 -0.281857 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.603581D-01
MO Center= 1.6D+00, -4.8D-04, -6.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.935881 2 Cl dyz 96 0.823070 1 Dy fxyz
151 -0.523844 2 Cl dyy 153 0.523090 2 Cl dzz
54 0.471149 1 Dy dyz 95 -0.460797 1 Dy fxyy
97 0.459866 1 Dy fxzz 60 -0.275872 1 Dy dyz
55 0.264495 1 Dy dzz 53 -0.262302 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205640D-01
MO Center= 1.8D+00, 2.0D-03, -2.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.873262 2 Cl pz 140 -1.393091 2 Cl py
132 -1.219709 2 Cl pz 131 0.907165 2 Cl py
138 -0.836357 2 Cl pz 137 0.621981 2 Cl py
52 -0.399305 1 Dy dxz 31 0.371313 1 Dy pz
51 0.296797 1 Dy dxy 94 0.296097 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206970D-01
MO Center= 1.8D+00, -1.2D-03, -4.3D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.873372 2 Cl py 141 1.392941 2 Cl pz
131 -1.220299 2 Cl py 132 -0.907249 2 Cl pz
137 -0.836509 2 Cl py 138 -0.621978 2 Cl pz
51 -0.401424 1 Dy dxy 30 0.370326 1 Dy py
52 -0.298631 1 Dy dxz 93 0.292362 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.601136D-01
MO Center= 2.1D+00, -1.1D-03, 4.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.027840 2 Cl s 129 -4.750870 2 Cl s
121 -3.080933 2 Cl s 9 2.386617 1 Dy s
148 -2.242530 2 Cl dxx 151 -1.640501 2 Cl dyy
153 -1.640730 2 Cl dzz 26 1.492010 1 Dy px
10 1.318162 1 Dy s 139 1.215205 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.378145D-01
MO Center= -4.3D-01, -1.6D-03, -7.6D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.696556 1 Dy py 98 -2.957034 1 Dy fyyy
100 -2.951669 1 Dy fyzz 27 2.915648 1 Dy py
93 -2.685293 1 Dy fxxy 25 2.227542 1 Dy pz
83 -1.973258 1 Dy fxxy 88 -1.954454 1 Dy fyyy
90 -1.955396 1 Dy fyzz 99 -1.882267 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.385169D-01
MO Center= -4.3D-01, 1.9D-03, -3.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.703738 1 Dy pz 101 -2.965649 1 Dy fzzz
99 -2.938919 1 Dy fyyz 28 2.915238 1 Dy pz
94 -2.689648 1 Dy fxxz 24 -2.230475 1 Dy py
84 -1.975815 1 Dy fxxz 89 -1.959690 1 Dy fyyz
91 -1.956796 1 Dy fzzz 22 1.832589 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.431992D-01
MO Center= -4.0D-01, 1.8D-04, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.392021 1 Dy fyyz 101 -0.858624 1 Dy fzzz
69 -0.489569 1 Dy fyyz 89 -0.249542 1 Dy fyyz
100 -0.236559 1 Dy fyzz 24 0.171853 1 Dy py
71 0.162331 1 Dy fzzz 27 0.132457 1 Dy py
93 -0.128090 1 Dy fxxy 98 -0.102874 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.436870D-01
MO Center= -4.0D-01, 7.7D-05, -3.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.481798 1 Dy fyzz 98 -0.771409 1 Dy fyyy
70 -0.489853 1 Dy fyzz 90 -0.192993 1 Dy fyzz
68 0.164021 1 Dy fyyy 101 -0.104368 1 Dy fzzz
88 0.101534 1 Dy fyyy 25 0.089032 1 Dy pz
110 -0.073161 1 Dy gxyzz 122 -0.072214 2 Cl s
Vector 65 Occ=0.000000D+00 E= 4.711054D-01
MO Center= 4.4D-01, -4.2D-04, 2.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.784299 2 Cl s 9 -8.309462 1 Dy s
26 -5.000344 1 Dy px 121 -3.636387 2 Cl s
23 -2.935781 1 Dy px 92 2.594511 1 Dy fxxx
139 -2.568014 2 Cl px 97 2.353025 1 Dy fxzz
95 2.334418 1 Dy fxyy 53 2.139212 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.870829D-01
MO Center= -1.3D-01, 2.4D-05, -2.2D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830725 1 Dy fxyz 95 1.293854 1 Dy fxyy
97 -1.234365 1 Dy fxzz 66 -0.566110 1 Dy fxyz
152 -0.448632 2 Cl dyz 54 -0.268702 1 Dy dyz
67 0.253784 1 Dy fxzz 65 -0.251836 1 Dy fxyy
86 -0.227601 1 Dy fxyz 151 -0.221498 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.901207D-01
MO Center= -1.3D-01, -1.7D-05, -6.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535725 1 Dy fxyz 97 1.426749 1 Dy fxzz
95 -1.412433 1 Dy fxyy 66 -0.514125 1 Dy fxyz
152 -0.396562 2 Cl dyz 65 0.288074 1 Dy fxyy
67 -0.287587 1 Dy fxzz 54 -0.238553 1 Dy dyz
153 -0.226857 2 Cl dzz 151 0.217165 2 Cl dyy
Vector 68 Occ=0.000000D+00 E= 6.207789D-01
MO Center= 6.7D-01, 1.6D-05, 9.1D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.698994 1 Dy s 56 -5.900448 1 Dy dxx
59 -4.584335 1 Dy dyy 61 -4.583735 1 Dy dzz
53 -4.306228 1 Dy dyy 55 -4.310632 1 Dy dzz
95 3.778723 1 Dy fxyy 97 3.781112 1 Dy fxzz
26 -3.746254 1 Dy px 23 -3.413055 1 Dy px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.223949D+00
MO Center= -4.0D-01, 2.1D-05, -3.6D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731574 1 Dy s 4 -0.437908 1 Dy s
8 -0.410163 1 Dy s 9 -0.335392 1 Dy s
44 -0.191855 1 Dy dxx 47 -0.191659 1 Dy dyy
49 -0.191466 1 Dy dzz 1 0.176533 1 Dy s
50 0.161291 1 Dy dxx 7 -0.146033 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318865D+00
MO Center= -3.3D-01, -1.9D-04, 2.6D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.644039 1 Dy px 23 0.439342 1 Dy px
14 0.432358 1 Dy px 22 -0.251221 1 Dy pz
17 0.209125 1 Dy px 16 -0.171759 1 Dy pz
25 -0.160431 1 Dy pz 11 0.149096 1 Dy px
121 0.094331 2 Cl s 19 -0.085897 1 Dy pz
Vector 17 Occ=1.000000D+00 E=-1.315100D+00
MO Center= -4.0D-01, 1.3D-03, -8.4D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.669483 1 Dy py 15 0.457921 1 Dy py
24 0.428219 1 Dy py 18 0.228496 1 Dy py
22 0.196097 1 Dy pz 12 0.157789 1 Dy py
16 0.133956 1 Dy pz 25 0.125071 1 Dy pz
19 0.066865 1 Dy pz 83 -0.050710 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.313956D+00
MO Center= -3.9D-01, -1.1D-03, 7.3D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.621239 1 Dy pz 16 0.425442 1 Dy pz
25 0.398653 1 Dy pz 20 0.243754 1 Dy px
19 0.212042 1 Dy pz 21 -0.199199 1 Dy py
23 0.167143 1 Dy px 14 0.163884 1 Dy px
13 0.146548 1 Dy pz 15 -0.136572 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.831903D-01
MO Center= 1.8D+00, 7.0D-05, -3.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717630 2 Cl s 120 -0.401351 2 Cl s
122 0.301726 2 Cl s 119 -0.222413 2 Cl s
20 -0.159168 1 Dy px 50 0.143103 1 Dy dxx
118 0.108712 2 Cl s 14 -0.106489 1 Dy px
23 -0.098553 1 Dy px 148 0.069606 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.248641D-01
MO Center= -2.7D-01, 6.2D-04, -2.8D-03, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.317541 1 Dy s 70 0.679907 1 Dy fyzz
1 -0.565178 1 Dy s 50 -0.521729 1 Dy dxx
3 0.473922 1 Dy s 53 -0.450119 1 Dy dyy
55 -0.451929 1 Dy dzz 105 0.437079 1 Dy gxxyy
107 0.437639 1 Dy gxxzz 65 -0.423034 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.951871D-01
MO Center= -4.0D-01, 2.7D-04, 4.2D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752978 1 Dy fxyz 65 -0.985060 1 Dy fxyy
67 0.984269 1 Dy fxzz 76 0.816625 1 Dy fxyz
86 0.562841 1 Dy fxyz 75 -0.458597 1 Dy fxyy
77 0.458722 1 Dy fxzz 85 -0.316148 1 Dy fxyy
87 0.316135 1 Dy fxzz 96 0.230563 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.482006D-01
MO Center= 1.4D+00, -1.9D-03, 7.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484271 2 Cl px 9 -0.340339 1 Dy s
50 -0.338301 1 Dy dxx 65 0.316747 1 Dy fxyy
70 -0.317009 1 Dy fyzz 123 -0.310971 2 Cl px
67 0.296532 1 Dy fxzz 139 0.249041 2 Cl px
133 0.234200 2 Cl px 53 0.220689 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.257992D-01
MO Center= 1.7D+00, -2.9D-03, 5.4D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.501088 2 Cl py 51 0.436970 1 Dy dxy
124 -0.306531 2 Cl py 140 0.304044 2 Cl py
134 0.227920 2 Cl py 138 -0.214692 2 Cl pz
52 -0.187937 1 Dy dxz 110 -0.166594 1 Dy gxyzz
108 -0.165434 1 Dy gxyyy 125 0.131331 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.256777D-01
MO Center= 1.7D+00, 1.4D-03, 2.0D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.500818 2 Cl pz 52 0.436781 1 Dy dxz
125 -0.306354 2 Cl pz 141 0.303877 2 Cl pz
135 0.227797 2 Cl pz 137 0.215236 2 Cl py
51 0.186982 1 Dy dxy 109 -0.166777 1 Dy gxyyz
111 -0.165208 1 Dy gxzzz 124 -0.131663 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.639625D-01
MO Center= -3.8D-01, 5.5D-03, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.982710 1 Dy fyzz 6 -0.732442 1 Dy s
80 0.478780 1 Dy fyzz 64 0.443318 1 Dy fxxz
55 0.426732 1 Dy dzz 53 0.421936 1 Dy dyy
114 -0.349325 1 Dy gyyzz 9 0.345842 1 Dy s
90 0.346671 1 Dy fyzz 1 0.319751 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.473895D-01
MO Center= -4.0D-01, -1.6D-04, 8.5D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.904567 1 Dy fxyy 70 0.717278 1 Dy fyzz
67 0.694715 1 Dy fxzz 62 -0.532172 1 Dy fxxx
75 0.439322 1 Dy fxyy 64 0.355410 1 Dy fxxz
80 0.348063 1 Dy fyzz 77 0.336841 1 Dy fxzz
85 0.314774 1 Dy fxyy 72 -0.256152 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.457889D-01
MO Center= -4.0D-01, -6.2D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.289824 1 Dy fyyz 63 -0.910916 1 Dy fxxy
79 0.627850 1 Dy fyyz 89 0.457828 1 Dy fyyz
73 -0.443100 1 Dy fxxy 71 -0.395922 1 Dy fzzz
83 -0.325185 1 Dy fxxy 68 0.255727 1 Dy fyyy
99 0.251133 1 Dy fyyz 66 0.249532 1 Dy fxyz
Vector 28 Occ=0.000000D+00 E=-3.271149D-01
MO Center= -4.1D-01, -4.5D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.331054 1 Dy fxyz 64 0.825732 1 Dy fxxz
67 -0.741300 1 Dy fxzz 76 0.652383 1 Dy fxyz
65 0.573141 1 Dy fxyy 69 -0.552141 1 Dy fyyz
86 0.477479 1 Dy fxyz 74 0.402721 1 Dy fxxz
63 -0.362822 1 Dy fxxy 77 -0.362449 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.126110D-01
MO Center= -4.2D-01, 1.0D-02, -3.9D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005612 1 Dy fxxz 63 0.827853 1 Dy fxxy
70 -0.603904 1 Dy fyzz 66 -0.574185 1 Dy fxyz
74 0.493005 1 Dy fxxz 71 -0.475124 1 Dy fzzz
69 0.418778 1 Dy fyyz 73 0.405895 1 Dy fxxy
84 0.365945 1 Dy fxxz 83 0.300853 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.055884D-01
MO Center= -4.3D-01, -4.3D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.163838 1 Dy fxyz 63 0.921396 1 Dy fxxy
69 0.644838 1 Dy fyyz 64 -0.604753 1 Dy fxxz
67 -0.574090 1 Dy fxzz 76 0.573744 1 Dy fxyz
73 0.452682 1 Dy fxxy 86 0.422970 1 Dy fxyz
65 0.404930 1 Dy fxyy 83 0.336900 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.645822D-01
MO Center= -3.9D-01, -2.7D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.167907 1 Dy dyz 53 -0.646366 1 Dy dyy
55 0.647478 1 Dy dzz 60 0.467721 1 Dy dyz
113 -0.317402 1 Dy gyyyz 115 -0.316604 1 Dy gyzzz
106 -0.301040 1 Dy gxxyz 59 -0.258492 1 Dy dyy
61 0.259580 1 Dy dzz 36 -0.244595 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.622373D-01
MO Center= -3.8D-01, -1.8D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.284944 1 Dy dyz 53 0.584546 1 Dy dyy
55 -0.577658 1 Dy dzz 60 0.525192 1 Dy dyz
113 -0.347495 1 Dy gyyyz 115 -0.343333 1 Dy gyzzz
106 -0.341246 1 Dy gxxyz 36 -0.268614 1 Dy dyz
59 0.239819 1 Dy dyy 61 -0.235145 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.538772D-01
MO Center= -5.1D-01, 2.1D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.526962 1 Dy dxz 51 -0.779166 1 Dy dxy
58 0.636558 1 Dy dxz 104 -0.433035 1 Dy gxxxz
111 -0.431061 1 Dy gxzzz 109 -0.426756 1 Dy gxyyz
57 -0.324817 1 Dy dxy 34 -0.305455 1 Dy dxz
110 0.227294 1 Dy gxyzz 103 0.221280 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.535168D-01
MO Center= -5.0D-01, 4.2D-03, -3.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.523453 1 Dy dxy 52 0.776097 1 Dy dxz
57 0.634369 1 Dy dxy 103 -0.431386 1 Dy gxxxy
108 -0.429344 1 Dy gxyyy 110 -0.425489 1 Dy gxyzz
58 0.323155 1 Dy dxz 33 -0.305564 1 Dy dxy
109 -0.227619 1 Dy gxyyz 104 -0.219431 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.384538D-01
MO Center= -3.5D-01, -1.1D-03, 8.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.976186 1 Dy dxx 56 0.505433 1 Dy dxx
6 -0.466163 1 Dy s 9 -0.391016 1 Dy s
122 -0.342696 2 Cl s 107 -0.288009 1 Dy gxxzz
102 -0.283191 1 Dy gxxxx 105 -0.284319 1 Dy gxxyy
139 0.244465 2 Cl px 20 0.213998 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.317718D-01
MO Center= -1.4D+00, -7.1D-03, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.038801 1 Dy s 6 0.949083 1 Dy s
8 -0.564161 1 Dy s 1 -0.382822 1 Dy s
3 0.384203 1 Dy s 4 -0.380165 1 Dy s
55 -0.378799 1 Dy dzz 53 -0.367342 1 Dy dyy
114 0.305570 1 Dy gyyzz 2 -0.289175 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.771054D-01
MO Center= -2.5D-01, 9.1D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.555583 1 Dy pz 28 0.511037 1 Dy pz
52 0.470679 1 Dy dxz 30 -0.345072 1 Dy py
27 -0.317395 1 Dy py 51 -0.292477 1 Dy dxy
22 -0.163145 1 Dy pz 58 0.158280 1 Dy dxz
141 -0.146461 2 Cl pz 138 -0.140479 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.764167D-01
MO Center= -2.6D-01, -6.3D-03, 3.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.558378 1 Dy py 27 0.508007 1 Dy py
51 0.467959 1 Dy dxy 31 0.346816 1 Dy pz
28 0.315539 1 Dy pz 52 0.290527 1 Dy dxz
21 -0.163276 1 Dy py 57 0.155887 1 Dy dxy
140 -0.145311 2 Cl py 137 -0.140098 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.096300D-01
MO Center= 1.4D+00, 3.4D-05, 2.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.163323 1 Dy px 10 1.117910 1 Dy s
122 -0.723521 2 Cl s 9 -0.630646 1 Dy s
129 -0.618702 2 Cl s 50 0.587606 1 Dy dxx
56 0.539236 1 Dy dxx 130 0.366500 2 Cl px
26 0.229915 1 Dy px 139 0.153431 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.950512D-02
MO Center= -1.9D+00, -5.9D-04, 9.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.368150 1 Dy s 10 -2.094904 1 Dy s
122 -0.684178 2 Cl s 53 -0.660980 1 Dy dyy
55 -0.659203 1 Dy dzz 29 0.646854 1 Dy px
114 0.503982 1 Dy gyyzz 6 0.476098 1 Dy s
50 -0.445174 1 Dy dxx 105 0.436785 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.192198D-02
MO Center= 2.1D+00, -8.2D-05, -2.6D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.365543 2 Cl pz 131 -0.817902 2 Cl py
52 -0.633737 1 Dy dxz 28 -0.501990 1 Dy pz
141 -0.464758 2 Cl pz 51 0.379492 1 Dy dxy
27 0.300772 1 Dy py 140 0.278352 2 Cl py
109 0.275420 1 Dy gxyyz 111 0.276256 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.173605D-02
MO Center= 2.1D+00, 1.2D-04, 9.8D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.367502 2 Cl py 132 0.819097 2 Cl pz
51 -0.630846 1 Dy dxy 27 -0.498934 1 Dy py
140 -0.465431 2 Cl py 52 -0.377953 1 Dy dxz
28 -0.298719 1 Dy pz 141 -0.278800 2 Cl pz
108 0.274884 1 Dy gxyyy 110 0.274061 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038046D-02
MO Center= 1.1D+00, 7.1D-04, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.040760 2 Cl s 29 -2.072382 1 Dy px
10 -1.821617 1 Dy s 122 -1.329260 2 Cl s
9 -0.858131 1 Dy s 139 -0.683077 2 Cl px
50 -0.410216 1 Dy dxx 55 0.342307 1 Dy dzz
53 0.338669 1 Dy dyy 114 -0.249552 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.404801D-02
MO Center= -8.8D-01, 8.8D-03, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.717228 1 Dy pz 31 -1.498637 1 Dy pz
27 -1.082096 1 Dy py 30 0.944373 1 Dy py
132 0.654000 2 Cl pz 99 -0.451416 1 Dy fyyz
101 -0.451364 1 Dy fzzz 25 0.441306 1 Dy pz
94 -0.433456 1 Dy fxxz 52 -0.430485 1 Dy dxz
Vector 45 Occ=0.000000D+00 E=-1.358499D-02
MO Center= -8.8D-01, -7.4D-03, -4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.720743 1 Dy py 30 -1.497808 1 Dy py
28 1.083909 1 Dy pz 31 -0.943474 1 Dy pz
131 0.651289 2 Cl py 98 -0.453519 1 Dy fyyy
100 -0.453919 1 Dy fyzz 24 0.444394 1 Dy py
93 -0.434612 1 Dy fxxy 51 -0.427501 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-1.000628D-02
MO Center= 2.1D+00, -1.3D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.538109 2 Cl s 130 -2.725142 2 Cl px
122 -2.412527 2 Cl s 29 -1.518149 1 Dy px
9 -1.473397 1 Dy s 10 -1.473277 1 Dy s
59 -0.481951 1 Dy dyy 61 -0.481748 1 Dy dzz
121 0.454544 2 Cl s 151 0.425436 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.876262D-02
MO Center= 4.3D-01, -3.9D-04, 2.9D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.025554 1 Dy s 26 2.802564 1 Dy px
50 1.179481 1 Dy dxx 53 -1.157216 1 Dy dyy
55 -1.128120 1 Dy dzz 29 -1.060583 1 Dy px
139 1.023803 2 Cl px 122 -1.017916 2 Cl s
114 0.899926 1 Dy gyyzz 10 -0.698148 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.963096D-02
MO Center= -3.2D-01, -1.1D-04, -2.3D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.592442 1 Dy dyz 55 2.120268 1 Dy dzz
53 -1.963746 1 Dy dyy 106 -1.728787 1 Dy gxxyz
113 -1.720384 1 Dy gyyyz 115 -1.719544 1 Dy gyzzz
60 -1.373072 1 Dy dyz 116 -1.008459 1 Dy gzzzz
105 0.989873 1 Dy gxxyy 107 -0.975465 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.094920D-02
MO Center= -3.2D-01, -3.0D-04, -1.5D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.086799 1 Dy dyz 106 -1.975640 1 Dy gxxyz
113 -1.955981 1 Dy gyyyz 115 -1.953743 1 Dy gyzzz
53 1.891224 1 Dy dyy 55 -1.739362 1 Dy dzz
60 -1.552897 1 Dy dyz 112 -0.897588 1 Dy gyyyy
107 0.885725 1 Dy gxxzz 105 -0.869267 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.069956D-01
MO Center= -1.1D-01, 5.9D-04, -9.3D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.791289 1 Dy dxz 51 -2.487853 1 Dy dxy
58 -2.401812 1 Dy dxz 104 -2.290936 1 Dy gxxxz
109 -2.267884 1 Dy gxyyz 111 -2.271232 1 Dy gxzzz
57 1.246829 1 Dy dxy 103 1.189571 1 Dy gxxxy
110 1.185639 1 Dy gxyzz 108 1.176488 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.071517D-01
MO Center= -1.1D-01, 1.6D-04, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.788291 1 Dy dxy 52 2.485026 1 Dy dxz
57 -2.401679 1 Dy dxy 103 -2.290253 1 Dy gxxxy
108 -2.270014 1 Dy gxyyy 110 -2.266780 1 Dy gxyzz
58 -1.246723 1 Dy dxz 104 -1.188577 1 Dy gxxxz
109 -1.184324 1 Dy gxyyz 111 -1.175613 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579912D-01
MO Center= -1.7D-01, 1.3D-04, -2.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.109303 2 Cl s 26 -4.471703 1 Dy px
56 -3.577989 1 Dy dxx 9 -3.254762 1 Dy s
122 3.238287 2 Cl s 29 -2.217896 1 Dy px
10 -2.122837 1 Dy s 130 -1.944839 2 Cl px
139 -1.885321 2 Cl px 53 -1.783764 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.435268D-01
MO Center= 1.8D+00, 2.7D-04, -1.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.769887 1 Dy s 59 -4.219784 1 Dy dyy
61 -4.218413 1 Dy dzz 56 -3.865995 1 Dy dxx
129 2.480577 2 Cl s 122 -2.373286 2 Cl s
130 -2.303992 2 Cl px 50 -2.052923 1 Dy dxx
53 -1.883890 1 Dy dyy 55 -1.888399 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.625758D-01
MO Center= 1.6D+00, -1.2D-03, -2.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.940309 2 Cl dyz 96 0.765250 1 Dy fxyz
54 0.571456 1 Dy dyz 153 0.530703 2 Cl dzz
151 -0.524258 2 Cl dyy 95 -0.428892 1 Dy fxyy
97 0.429816 1 Dy fxzz 53 -0.320664 1 Dy dyy
55 0.320753 1 Dy dzz 113 -0.310892 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.644657D-01
MO Center= 1.6D+00, -1.0D-03, 8.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.054023 2 Cl dyz 96 0.787141 1 Dy fxyz
54 0.645403 1 Dy dyz 151 0.477888 2 Cl dyy
153 -0.466706 2 Cl dzz 95 0.353167 1 Dy fxyy
97 -0.352241 1 Dy fxzz 113 -0.351318 1 Dy gyyyz
115 -0.351257 1 Dy gyzzz 60 -0.339408 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.668328D-01
MO Center= 1.3D+00, 5.9D-02, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.397390 1 Dy s 122 1.385398 2 Cl s
56 -1.274215 1 Dy dxx 94 -1.209524 1 Dy fxxz
150 0.989596 2 Cl dxz 139 -0.874193 2 Cl px
52 -0.860393 1 Dy dxz 132 -0.833491 2 Cl pz
141 0.788416 2 Cl pz 59 -0.721323 1 Dy dyy
Vector 57 Occ=0.000000D+00 E= 2.674962D-01
MO Center= 1.6D+00, -1.6D-02, -4.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.297020 1 Dy fxxy 149 -1.065788 2 Cl dxy
51 0.938033 1 Dy dxy 131 0.907152 2 Cl py
140 -0.862069 2 Cl py 27 -0.643628 1 Dy py
108 -0.629143 1 Dy gxyyy 110 -0.629771 1 Dy gxyzz
24 -0.606772 1 Dy py 103 -0.504299 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.692797D-01
MO Center= -4.7D-02, -4.1D-02, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.266045 1 Dy s 122 3.535694 2 Cl s
56 -3.492641 1 Dy dxx 139 -2.220850 2 Cl px
59 -2.063850 1 Dy dyy 61 -2.070157 1 Dy dzz
8 -1.564221 1 Dy s 129 1.546462 2 Cl s
121 -1.135024 2 Cl s 26 -1.058185 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.260235D-01
MO Center= 1.7D+00, -1.3D-03, 1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.010987 2 Cl pz 132 -1.280535 2 Cl pz
140 -1.065717 2 Cl py 138 -0.891759 2 Cl pz
131 0.678428 2 Cl py 28 -0.484200 1 Dy pz
94 0.485053 1 Dy fxxz 137 0.472580 2 Cl py
52 -0.452565 1 Dy dxz 31 0.438359 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.263771D-01
MO Center= 1.7D+00, 7.5D-04, -3.8D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.009391 2 Cl py 131 -1.277824 2 Cl py
141 1.065427 2 Cl pz 137 -0.890694 2 Cl py
132 -0.677718 2 Cl pz 27 -0.489396 1 Dy py
93 0.488934 1 Dy fxxy 138 -0.472273 2 Cl pz
51 -0.446157 1 Dy dxy 30 0.438778 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.623460D-01
MO Center= 2.1D+00, -4.9D-04, 1.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.347463 2 Cl s 129 -4.653156 2 Cl s
121 -3.190793 2 Cl s 9 2.428718 1 Dy s
148 -2.299903 2 Cl dxx 151 -1.702917 2 Cl dyy
153 -1.702758 2 Cl dzz 10 1.323513 1 Dy s
26 1.265786 1 Dy px 139 1.109032 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.643952D-01
MO Center= -4.2D-01, 3.4D-03, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.809775 1 Dy pz 101 -2.979887 1 Dy fzzz
99 -2.963527 1 Dy fyyz 28 2.849919 1 Dy pz
94 -2.766402 1 Dy fxxz 24 -2.327966 1 Dy py
84 -2.007569 1 Dy fxxz 89 -1.987946 1 Dy fyyz
91 -1.986829 1 Dy fzzz 100 1.904779 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.651465D-01
MO Center= -4.2D-01, -2.3D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.812995 1 Dy py 98 -2.984401 1 Dy fyyy
100 -2.955787 1 Dy fyzz 27 2.850485 1 Dy py
93 -2.771822 1 Dy fxxy 25 2.327625 1 Dy pz
83 -2.009864 1 Dy fxxy 88 -1.988847 1 Dy fyyy
90 -1.991447 1 Dy fyzz 21 1.864383 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.822506D-01
MO Center= 4.5D-01, -7.5D-05, 1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.611690 2 Cl s 9 -8.322483 1 Dy s
26 -5.021284 1 Dy px 121 -3.574699 2 Cl s
23 -3.037509 1 Dy px 92 2.625376 1 Dy fxxx
139 -2.590655 2 Cl px 95 2.385533 1 Dy fxyy
97 2.393145 1 Dy fxzz 53 2.148723 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.902242D-01
MO Center= -4.0D-01, -8.8D-04, -2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.402464 1 Dy fyzz 98 -0.848996 1 Dy fyyy
9 0.807237 1 Dy s 70 -0.582988 1 Dy fyzz
122 -0.490699 2 Cl s 26 0.332105 1 Dy px
90 -0.323722 1 Dy fyzz 61 -0.217798 1 Dy dzz
59 -0.215984 1 Dy dyy 99 0.216210 1 Dy fyyz
Vector 66 Occ=0.000000D+00 E= 4.942349D-01
MO Center= -4.0D-01, -8.4D-05, -5.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.462918 1 Dy fyyz 101 -0.800861 1 Dy fzzz
69 -0.601009 1 Dy fyyz 89 -0.304584 1 Dy fyyz
71 0.200816 1 Dy fzzz 79 -0.137212 1 Dy fyyz
91 0.115106 1 Dy fzzz 100 -0.102705 1 Dy fyzz
109 -0.060966 1 Dy gxyyz 81 0.048508 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.048814D-01
MO Center= -1.7D-01, 1.0D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.539650 1 Dy fxyz 95 -1.443969 1 Dy fxyy
97 1.435592 1 Dy fxzz 66 -0.549271 1 Dy fxyz
152 -0.372928 2 Cl dyz 65 0.311651 1 Dy fxyy
67 -0.311385 1 Dy fxzz 86 -0.250479 1 Dy fxyz
54 -0.221330 1 Dy dyz 153 -0.212873 2 Cl dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.747164 0.000000 0.000000 0.001774 -0.000271 0.000649
2 Cl 3.634340 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 1499.8 date: Tue May 17 08:43:34 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Caching 1-el integrals
Total DFT energy = -1345.309472523442
One electron energy = -2492.528482012780
Coulomb energy = 1081.293713887522
Exchange-Corr. energy = -80.842697237878
Nuclear repulsion energy = 146.767992839694
Numeric. integr. density = 53.999999952942
Total iterative time = 13.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.259809D+00
MO Center= -4.1D-01, 1.6D-04, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721572 1 Dy s 4 -0.570818 1 Dy s
8 -0.477592 1 Dy s 3 0.268760 1 Dy s
6 0.241680 1 Dy s 9 -0.198430 1 Dy s
44 -0.170806 1 Dy dxx 47 -0.168472 1 Dy dyy
49 -0.168113 1 Dy dzz 7 -0.146342 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397865D+00
MO Center= -3.7D-01, 2.2D-04, -6.0D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.670631 1 Dy px 14 0.441147 1 Dy px
23 0.414073 1 Dy px 22 -0.293220 1 Dy pz
17 0.238722 1 Dy px 16 -0.199413 1 Dy pz
25 -0.173480 1 Dy pz 11 0.152980 1 Dy px
19 -0.113007 1 Dy pz 85 -0.072824 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.393122D+00
MO Center= -4.1D-01, -5.8D-04, 7.4D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.662365 1 Dy py 15 0.450744 1 Dy py
24 0.393330 1 Dy py 18 0.254404 1 Dy py
22 0.252123 1 Dy pz 16 0.171589 1 Dy pz
12 0.156218 1 Dy py 25 0.149682 1 Dy pz
20 0.128059 1 Dy px 19 0.096890 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.389291D+00
MO Center= -4.0D-01, 4.9D-04, -4.3D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.606390 1 Dy pz 16 0.412757 1 Dy pz
25 0.361368 1 Dy pz 21 -0.281015 1 Dy py
20 0.268389 1 Dy px 19 0.231949 1 Dy pz
15 -0.191266 1 Dy py 14 0.176634 1 Dy px
23 0.166944 1 Dy px 24 -0.167483 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.862603D-01
MO Center= 1.8D+00, 4.0D-05, -1.6D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720008 2 Cl s 120 -0.403001 2 Cl s
122 0.303117 2 Cl s 119 -0.223222 2 Cl s
20 -0.138672 1 Dy px 50 0.122394 1 Dy dxx
118 0.109137 2 Cl s 14 -0.090284 1 Dy px
23 -0.077949 1 Dy px 148 0.072357 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.746863D-01
MO Center= -4.1D-01, 5.8D-05, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.541875 1 Dy fyyz 79 0.701922 1 Dy fyyz
63 -0.685852 1 Dy fxxy 89 0.442161 1 Dy fyyz
71 -0.410891 1 Dy fzzz 73 -0.312142 1 Dy fxxy
64 -0.308620 1 Dy fxxz 65 -0.245013 1 Dy fxyy
68 0.230157 1 Dy fyyy 83 -0.196300 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.722924D-01
MO Center= -4.0D-01, -1.4D-05, 1.4D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.342973 1 Dy fyzz 67 0.678293 1 Dy fxzz
80 0.611634 1 Dy fyzz 68 -0.472729 1 Dy fyyy
65 0.428308 1 Dy fxyy 90 0.385887 1 Dy fyzz
62 -0.368845 1 Dy fxxx 66 -0.313597 1 Dy fxyz
77 0.309451 1 Dy fxzz 69 0.237011 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.696017D-01
MO Center= -4.1D-01, -6.0D-04, 8.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.503768 1 Dy fxyz 65 1.014340 1 Dy fxyy
64 0.785480 1 Dy fxxz 76 0.684827 1 Dy fxyz
63 -0.602971 1 Dy fxxy 75 0.462062 1 Dy fxyy
86 0.430844 1 Dy fxyz 67 -0.368030 1 Dy fxzz
74 0.357995 1 Dy fxxz 85 0.292310 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.632217D-01
MO Center= -4.0D-01, 4.2D-04, 2.1D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.141215 1 Dy fxxy 64 0.990520 1 Dy fxxz
70 -0.622660 1 Dy fyzz 73 0.520429 1 Dy fxxy
71 -0.470782 1 Dy fzzz 74 0.451680 1 Dy fxxz
69 0.421187 1 Dy fyyz 83 0.328984 1 Dy fxxy
66 -0.325770 1 Dy fxyz 84 0.285543 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.573091D-01
MO Center= -4.1D-01, -1.9D-04, -8.5D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.323110 1 Dy fxyz 64 -0.879799 1 Dy fxxz
63 0.854590 1 Dy fxxy 67 -0.701672 1 Dy fxzz
76 0.603669 1 Dy fxyz 69 0.520742 1 Dy fyyz
74 -0.401505 1 Dy fxxz 73 0.390011 1 Dy fxxy
86 0.381783 1 Dy fxyz 65 0.371986 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.492033D-01
MO Center= -3.9D-01, 7.2D-04, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.958175 1 Dy fxzz 70 -0.861185 1 Dy fyzz
64 -0.644192 1 Dy fxxz 65 0.643831 1 Dy fxyy
62 -0.534179 1 Dy fxxx 77 0.438197 1 Dy fxzz
80 -0.393209 1 Dy fyzz 74 -0.294524 1 Dy fxxz
75 0.294682 1 Dy fxyy 87 0.282738 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.266605D-01
MO Center= -4.1D-01, -3.2D-06, -8.7D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.765806 1 Dy fxyz 65 -1.046564 1 Dy fxyy
67 0.947860 1 Dy fxzz 76 0.808760 1 Dy fxyz
86 0.519746 1 Dy fxyz 75 -0.479429 1 Dy fxyy
77 0.434058 1 Dy fxzz 85 -0.308361 1 Dy fxyy
87 0.278652 1 Dy fxzz 64 0.204528 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.531078D-01
MO Center= 1.6D+00, 1.8D-04, -8.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512775 2 Cl px 50 -0.461613 1 Dy dxx
9 -0.342473 1 Dy s 123 -0.329719 2 Cl px
139 0.257858 2 Cl px 133 0.248893 2 Cl px
53 0.188107 1 Dy dyy 55 0.186730 1 Dy dzz
8 0.169690 1 Dy s 102 0.136369 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.241361D-01
MO Center= 1.7D+00, -2.2D-04, -1.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.415192 1 Dy dxz 138 0.417244 2 Cl pz
51 -0.345777 1 Dy dxy 137 -0.347341 2 Cl py
125 -0.254994 2 Cl pz 141 0.251820 2 Cl pz
124 0.212269 2 Cl py 140 -0.209577 2 Cl py
135 0.189457 2 Cl pz 134 -0.157713 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.240207D-01
MO Center= 1.7D+00, 2.5D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.417372 2 Cl py 51 0.415106 1 Dy dxy
138 0.347421 2 Cl pz 52 0.345383 1 Dy dxz
124 -0.255052 2 Cl py 140 0.251674 2 Cl py
125 -0.212311 2 Cl pz 141 0.209548 2 Cl pz
134 0.189509 2 Cl py 135 0.157751 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.821440D-01
MO Center= -5.3D-01, 1.3D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.495454 1 Dy s 50 -0.598099 1 Dy dxx
8 -0.397964 1 Dy s 56 -0.369746 1 Dy dxx
53 0.343570 1 Dy dyy 55 0.319511 1 Dy dzz
114 -0.245038 1 Dy gyyzz 5 0.216681 1 Dy s
4 -0.165502 1 Dy s 102 0.164678 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.066165D-01
MO Center= -4.1D-01, -2.7D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.407527 1 Dy dyz 55 -0.639960 1 Dy dzz
53 0.635197 1 Dy dyy 60 0.458979 1 Dy dyz
106 -0.427698 1 Dy gxxyz 113 -0.401594 1 Dy gyyyz
115 -0.403368 1 Dy gyzzz 36 -0.291885 1 Dy dyz
59 0.210803 1 Dy dyy 61 -0.205013 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.022535D-01
MO Center= -4.1D-01, 3.5D-04, -3.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.272467 1 Dy dyz 53 -0.702914 1 Dy dyy
55 0.702501 1 Dy dzz 60 0.426343 1 Dy dyz
106 -0.388159 1 Dy gxxyz 113 -0.364905 1 Dy gyyyz
115 -0.364646 1 Dy gyzzz 36 -0.261563 1 Dy dyz
61 0.236359 1 Dy dzz 59 -0.234529 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.796461D-01
MO Center= -5.3D-01, -3.3D-03, -7.5D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.736287 1 Dy dxy 57 0.631779 1 Dy dxy
103 -0.504693 1 Dy gxxxy 108 -0.491081 1 Dy gxyyy
110 -0.491696 1 Dy gxyzz 33 -0.362787 1 Dy dxy
52 0.330281 1 Dy dxz 45 0.210864 1 Dy dxy
140 -0.206290 2 Cl py 27 -0.176485 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.794412D-01
MO Center= -5.3D-01, 5.6D-03, 2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.733620 1 Dy dxz 58 0.631109 1 Dy dxz
104 -0.503201 1 Dy gxxxz 109 -0.490728 1 Dy gxyyz
111 -0.490496 1 Dy gxzzz 34 -0.362122 1 Dy dxz
51 -0.329277 1 Dy dxy 46 0.210373 1 Dy dxz
141 -0.206236 2 Cl pz 28 -0.174892 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.583067D-01
MO Center= -1.2D+00, 1.2D-03, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.747427 1 Dy dxx 9 0.435590 1 Dy s
26 -0.337194 1 Dy px 56 0.322618 1 Dy dxx
55 -0.299942 1 Dy dzz 53 -0.292795 1 Dy dyy
122 -0.264421 2 Cl s 20 0.257916 1 Dy px
29 -0.214378 1 Dy px 139 0.212967 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.011423D-01
MO Center= -2.5D-01, -6.8D-04, -4.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.608594 1 Dy py 51 0.506495 1 Dy dxy
30 0.470295 1 Dy py 28 0.357203 1 Dy pz
52 0.297955 1 Dy dxz 31 0.275926 1 Dy pz
21 -0.188497 1 Dy py 140 -0.156157 2 Cl py
137 -0.142308 2 Cl py 103 -0.141414 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.005951D-01
MO Center= -2.6D-01, -1.2D-03, 5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.606692 1 Dy pz 52 0.502772 1 Dy dxz
31 0.473530 1 Dy pz 27 -0.356106 1 Dy py
51 -0.294466 1 Dy dxy 30 -0.278047 1 Dy py
22 -0.187995 1 Dy pz 141 -0.155275 2 Cl pz
138 -0.142000 2 Cl pz 104 -0.140434 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.199083D-01
MO Center= 1.2D+00, 1.1D-04, 5.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.218895 1 Dy s 29 1.172007 1 Dy px
129 -0.751365 2 Cl s 122 -0.615952 2 Cl s
9 -0.530054 1 Dy s 50 0.528257 1 Dy dxx
56 0.447971 1 Dy dxx 26 0.342222 1 Dy px
130 0.297781 2 Cl px 139 0.190604 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.259592D-02
MO Center= -2.0D+00, 6.0D-04, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.132696 1 Dy s 10 -1.886865 1 Dy s
29 0.746057 1 Dy px 122 -0.575017 2 Cl s
53 -0.373841 1 Dy dyy 55 -0.372893 1 Dy dzz
129 -0.324167 2 Cl s 59 -0.274408 1 Dy dyy
61 -0.275222 1 Dy dzz 139 0.246663 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.360397D-02
MO Center= 2.1D+00, 4.4D-03, -6.9D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.200203 2 Cl pz 131 -0.821438 2 Cl py
28 -0.661489 1 Dy pz 52 -0.562135 1 Dy dxz
27 0.453460 1 Dy py 141 -0.419811 2 Cl pz
51 0.384745 1 Dy dxy 140 0.287367 2 Cl py
109 0.245732 1 Dy gxyyz 111 0.245349 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.351450D-02
MO Center= 2.1D+00, -3.9D-03, -2.6D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.193966 2 Cl py 132 0.817904 2 Cl pz
27 -0.671746 1 Dy py 51 -0.557263 1 Dy dxy
28 -0.459419 1 Dy pz 140 -0.417424 2 Cl py
52 -0.381728 1 Dy dxz 141 -0.285905 2 Cl pz
108 0.242914 1 Dy gxyyy 110 0.243380 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.655327D-02
MO Center= 1.4D+00, 1.9D-03, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.745675 2 Cl s 29 -1.823746 1 Dy px
10 -1.627911 1 Dy s 122 -1.426567 2 Cl s
9 -0.850059 1 Dy s 139 -0.648315 2 Cl px
53 0.408240 1 Dy dyy 55 0.405385 1 Dy dzz
50 -0.397282 1 Dy dxx 114 -0.305542 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.726978D-02
MO Center= -9.0D-01, 4.1D-03, 2.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.567292 1 Dy py 30 -1.551139 1 Dy py
28 0.916147 1 Dy pz 31 -0.907127 1 Dy pz
131 0.844727 2 Cl py 51 -0.575251 1 Dy dxy
132 0.494522 2 Cl pz 93 -0.398267 1 Dy fxxy
140 -0.374071 2 Cl py 24 0.369032 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.706815D-02
MO Center= -9.0D-01, -7.1D-03, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.575941 1 Dy pz 31 -1.550859 1 Dy pz
27 -0.921992 1 Dy py 30 0.906893 1 Dy py
132 0.835793 2 Cl pz 52 -0.569767 1 Dy dxz
131 -0.488227 2 Cl py 94 -0.400412 1 Dy fxxz
25 0.372094 1 Dy pz 99 -0.372366 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.537953D-02
MO Center= 2.1D+00, -3.2D-04, -4.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.425389 2 Cl s 130 -2.641415 2 Cl px
122 -2.514890 2 Cl s 10 -1.662820 1 Dy s
29 -1.552318 1 Dy px 9 -1.033654 1 Dy s
121 0.480064 2 Cl s 59 -0.473389 1 Dy dyy
61 -0.473358 1 Dy dzz 151 0.445517 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.465713D-02
MO Center= -3.5D-01, 8.4D-05, -2.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.694966 1 Dy dyz 106 -1.772452 1 Dy gxxyz
113 -1.749516 1 Dy gyyyz 115 -1.750552 1 Dy gyzzz
53 1.727417 1 Dy dyy 55 -1.603941 1 Dy dzz
60 -1.545609 1 Dy dyz 107 0.813086 1 Dy gxxzz
112 -0.812766 1 Dy gyyyy 105 -0.785003 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.691231D-02
MO Center= -3.5D-01, 4.3D-05, 3.3D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.359053 1 Dy dyz 55 1.929627 1 Dy dzz
53 -1.826775 1 Dy dyy 106 -1.612150 1 Dy gxxyz
113 -1.591138 1 Dy gyyyz 115 -1.591210 1 Dy gyzzz
60 -1.387496 1 Dy dyz 105 0.912888 1 Dy gxxyy
116 -0.909600 1 Dy gzzzz 107 -0.890034 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.870402D-02
MO Center= 1.9D-01, -1.2D-04, 7.1D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.596024 1 Dy px 9 2.560538 1 Dy s
29 -1.281304 1 Dy px 50 1.169673 1 Dy dxx
55 -0.914329 1 Dy dzz 53 -0.892115 1 Dy dyy
139 0.817623 2 Cl px 122 -0.800820 2 Cl s
10 -0.703538 1 Dy s 114 0.698930 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.192215D-02
MO Center= -5.6D-02, 3.8D-03, 1.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.947469 1 Dy dxy 57 -2.644900 1 Dy dxy
103 -2.353267 1 Dy gxxxy 108 -2.338542 1 Dy gxyyy
110 -2.337327 1 Dy gxyzz 52 -0.777268 1 Dy dxz
131 0.769643 2 Cl py 30 -0.654193 1 Dy py
45 -0.595283 1 Dy dxy 58 0.415220 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.201036D-02
MO Center= -5.6D-02, -3.9D-03, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.950116 1 Dy dxz 58 -2.644913 1 Dy dxz
104 -2.354596 1 Dy gxxxz 109 -2.338739 1 Dy gxyyz
111 -2.339831 1 Dy gxzzz 51 0.776567 1 Dy dxy
132 0.769230 2 Cl pz 31 -0.653836 1 Dy pz
46 -0.595981 1 Dy dxz 57 -0.415235 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.381046D-01
MO Center= -2.0D-01, -1.6D-04, 5.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.464159 2 Cl s 26 -4.054729 1 Dy px
9 -4.019217 1 Dy s 122 2.937133 2 Cl s
56 -2.805309 1 Dy dxx 10 -2.205322 1 Dy s
29 -2.055689 1 Dy px 139 -1.809886 2 Cl px
53 -1.667672 1 Dy dyy 55 -1.672648 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.111134D-01
MO Center= 7.1D-02, 2.5D-04, -4.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.250110 1 Dy s 56 -5.184107 1 Dy dxx
129 4.144242 2 Cl s 59 -3.920449 1 Dy dyy
61 -3.919920 1 Dy dzz 26 -2.170425 1 Dy px
130 -2.035026 2 Cl px 8 -1.454812 1 Dy s
29 -1.131502 1 Dy px 53 -1.082323 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.497570D-01
MO Center= 1.5D+00, -5.0D-04, 5.3D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.370570 2 Cl s 9 -3.358431 1 Dy s
139 -2.897135 2 Cl px 130 1.613447 2 Cl px
53 1.540354 1 Dy dyy 55 1.537232 1 Dy dzz
121 -1.385207 2 Cl s 50 1.337718 1 Dy dxx
114 -1.222821 1 Dy gyyzz 92 -1.132229 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.566837D-01
MO Center= 1.4D+00, 1.2D-03, 1.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.439236 1 Dy fxxy 149 -1.140247 2 Cl dxy
51 0.963578 1 Dy dxy 131 0.784271 2 Cl py
108 -0.646396 1 Dy gxyyy 110 -0.646565 1 Dy gxyzz
140 -0.648425 2 Cl py 27 -0.627732 1 Dy py
24 -0.538068 1 Dy py 103 -0.533026 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.567303D-01
MO Center= 1.4D+00, -1.5D-04, -4.2D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.439179 1 Dy fxxz 150 -1.140073 2 Cl dxz
52 0.963886 1 Dy dxz 132 0.785073 2 Cl pz
109 -0.646991 1 Dy gxyyz 111 -0.646647 1 Dy gxzzz
141 -0.649720 2 Cl pz 28 -0.628600 1 Dy pz
25 -0.539180 1 Dy pz 104 -0.533130 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.614826D-01
MO Center= 1.6D+00, -1.7D-04, -4.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.046496 2 Cl dyz 96 0.930663 1 Dy fxyz
54 0.510625 1 Dy dyz 151 0.467094 2 Cl dyy
153 -0.468352 2 Cl dzz 95 0.415024 1 Dy fxyy
97 -0.416914 1 Dy fxzz 60 -0.303239 1 Dy dyz
113 -0.276805 1 Dy gyyyz 115 -0.276679 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.618734D-01
MO Center= 1.6D+00, -3.8D-04, -5.7D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.937146 2 Cl dyz 96 0.821181 1 Dy fxyz
151 -0.524507 2 Cl dyy 153 0.523901 2 Cl dzz
54 0.463650 1 Dy dyz 95 -0.459728 1 Dy fxyy
97 0.458882 1 Dy fxzz 60 -0.272675 1 Dy dyz
55 0.260215 1 Dy dzz 53 -0.258246 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205432D-01
MO Center= 1.8D+00, 2.0D-03, -2.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.880498 2 Cl pz 140 -1.390270 2 Cl py
132 -1.227483 2 Cl pz 131 0.907587 2 Cl py
138 -0.840624 2 Cl pz 137 0.621487 2 Cl py
52 -0.396378 1 Dy dxz 31 0.368631 1 Dy pz
51 0.292897 1 Dy dxy 94 0.279611 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206789D-01
MO Center= 1.8D+00, -1.2D-03, -4.2D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.880556 2 Cl py 141 1.390110 2 Cl pz
131 -1.228030 2 Cl py 132 -0.907665 2 Cl pz
137 -0.840751 2 Cl py 138 -0.621479 2 Cl pz
51 -0.398523 1 Dy dxy 30 0.367628 1 Dy py
52 -0.294738 1 Dy dxz 93 0.275865 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.604809D-01
MO Center= 2.1D+00, -1.1D-03, 4.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.003720 2 Cl s 129 -4.741722 2 Cl s
121 -3.072708 2 Cl s 9 2.374608 1 Dy s
148 -2.235414 2 Cl dxx 151 -1.637480 2 Cl dyy
153 -1.637709 2 Cl dzz 26 1.516421 1 Dy px
10 1.314697 1 Dy s 139 1.223530 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.373578D-01
MO Center= -4.4D-01, -1.6D-03, -7.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.695770 1 Dy py 98 -2.955373 1 Dy fyyy
100 -2.950093 1 Dy fyzz 27 2.916522 1 Dy py
93 -2.692132 1 Dy fxxy 25 2.226885 1 Dy pz
83 -1.972993 1 Dy fxxy 88 -1.954605 1 Dy fyyy
90 -1.955539 1 Dy fyzz 99 -1.882961 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.380607D-01
MO Center= -4.4D-01, 2.0D-03, -3.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.702984 1 Dy pz 101 -2.964063 1 Dy fzzz
99 -2.937169 1 Dy fyyz 28 2.916108 1 Dy pz
94 -2.696520 1 Dy fxxz 24 -2.229832 1 Dy py
84 -1.975562 1 Dy fxxz 89 -1.959865 1 Dy fyyz
91 -1.956958 1 Dy fzzz 22 1.833081 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.426181D-01
MO Center= -4.2D-01, 1.8D-04, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.390742 1 Dy fyyz 101 -0.859630 1 Dy fzzz
69 -0.489604 1 Dy fyyz 89 -0.249967 1 Dy fyyz
100 -0.238225 1 Dy fyzz 24 0.174756 1 Dy py
71 0.162311 1 Dy fzzz 27 0.134816 1 Dy py
93 -0.130591 1 Dy fxxy 98 -0.105330 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.431077D-01
MO Center= -4.2D-01, 7.3D-05, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482778 1 Dy fyzz 98 -0.770188 1 Dy fyyy
70 -0.489847 1 Dy fyzz 90 -0.191902 1 Dy fyzz
68 0.164051 1 Dy fyyy 101 -0.106459 1 Dy fzzz
88 0.102225 1 Dy fyyy 25 0.091932 1 Dy pz
122 -0.077536 2 Cl s 110 -0.073862 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.691198D-01
MO Center= 4.2D-01, -4.4D-04, 2.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.706459 2 Cl s 9 -8.125094 1 Dy s
26 -4.942071 1 Dy px 121 -3.611624 2 Cl s
23 -2.923783 1 Dy px 92 2.585594 1 Dy fxxx
139 -2.544114 2 Cl px 97 2.341025 1 Dy fxzz
95 2.323029 1 Dy fxyy 53 2.104223 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.858950D-01
MO Center= -1.4D-01, 2.5D-05, -2.9D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830642 1 Dy fxyz 95 1.292920 1 Dy fxyy
97 -1.235027 1 Dy fxzz 66 -0.566398 1 Dy fxyz
152 -0.445207 2 Cl dyz 54 -0.267074 1 Dy dyz
67 0.253876 1 Dy fxzz 65 -0.251962 1 Dy fxyy
86 -0.227457 1 Dy fxyz 151 -0.219174 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.889349D-01
MO Center= -1.5D-01, -1.8D-05, -6.6D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535467 1 Dy fxyz 97 1.426544 1 Dy fxzz
95 -1.412561 1 Dy fxyy 66 -0.514349 1 Dy fxyz
152 -0.393436 2 Cl dyz 65 0.288218 1 Dy fxyy
67 -0.287737 1 Dy fxzz 54 -0.237103 1 Dy dyz
153 -0.224964 2 Cl dzz 86 -0.215503 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.190383D-01
MO Center= 6.6D-01, 2.2D-05, 8.9D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.479372 1 Dy s 56 -5.805374 1 Dy dxx
59 -4.512763 1 Dy dyy 61 -4.512156 1 Dy dzz
53 -4.218840 1 Dy dyy 55 -4.223299 1 Dy dzz
95 3.770532 1 Dy fxyy 97 3.772937 1 Dy fxzz
26 -3.716880 1 Dy px 23 -3.415935 1 Dy px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.224823D+00
MO Center= -4.1D-01, 2.0D-05, -2.4D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731573 1 Dy s 4 -0.437951 1 Dy s
8 -0.410086 1 Dy s 9 -0.334850 1 Dy s
44 -0.191762 1 Dy dxx 47 -0.191750 1 Dy dyy
49 -0.191556 1 Dy dzz 1 0.176545 1 Dy s
50 0.160448 1 Dy dxx 7 -0.145929 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.319087D+00
MO Center= -3.5D-01, -2.7D-04, 3.4D-04, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.628975 1 Dy px 23 0.428010 1 Dy px
14 0.422558 1 Dy px 22 -0.288612 1 Dy pz
17 0.204730 1 Dy px 16 -0.197367 1 Dy pz
25 -0.184376 1 Dy pz 11 0.145714 1 Dy px
19 -0.098667 1 Dy pz 121 0.089141 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315939D+00
MO Center= -4.1D-01, 1.3D-03, -7.7D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.673645 1 Dy py 15 0.460787 1 Dy py
24 0.430795 1 Dy py 18 0.229935 1 Dy py
22 0.180282 1 Dy pz 12 0.158776 1 Dy py
16 0.123132 1 Dy pz 25 0.114902 1 Dy pz
19 0.061470 1 Dy pz 20 0.051859 1 Dy px
Vector 18 Occ=1.000000D+00 E=-1.314696D+00
MO Center= -4.0D-01, -1.0D-03, 5.9D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.609724 1 Dy pz 16 0.417579 1 Dy pz
25 0.391207 1 Dy pz 20 0.280793 1 Dy px
19 0.208115 1 Dy pz 23 0.191954 1 Dy px
14 0.188895 1 Dy px 21 -0.184634 1 Dy py
13 0.143836 1 Dy pz 15 -0.126610 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.821842D-01
MO Center= 1.8D+00, 6.9D-05, -3.7D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717705 2 Cl s 120 -0.401517 2 Cl s
122 0.302613 2 Cl s 119 -0.222542 2 Cl s
20 -0.155395 1 Dy px 50 0.141919 1 Dy dxx
118 0.108773 2 Cl s 14 -0.104010 1 Dy px
23 -0.096222 1 Dy px 148 0.069826 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.256797D-01
MO Center= -2.8D-01, 5.9D-04, -2.7D-03, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318955 1 Dy s 70 0.682827 1 Dy fyzz
1 -0.565619 1 Dy s 50 -0.520058 1 Dy dxx
3 0.474566 1 Dy s 53 -0.451814 1 Dy dyy
55 -0.453644 1 Dy dzz 105 0.437163 1 Dy gxxyy
107 0.437730 1 Dy gxxzz 65 -0.424860 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.961371D-01
MO Center= -4.1D-01, 2.6D-04, 3.6D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752962 1 Dy fxyz 65 -0.985109 1 Dy fxyy
67 0.984340 1 Dy fxzz 76 0.816616 1 Dy fxyz
86 0.562878 1 Dy fxyz 75 -0.458618 1 Dy fxyy
77 0.458756 1 Dy fxzz 85 -0.316187 1 Dy fxyy
87 0.316182 1 Dy fxzz 96 0.230315 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.473134D-01
MO Center= 1.4D+00, -2.0D-03, 7.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.485279 2 Cl px 50 -0.343122 1 Dy dxx
9 -0.338917 1 Dy s 65 0.313994 1 Dy fxyy
70 -0.313904 1 Dy fyzz 123 -0.311058 2 Cl px
67 0.293693 1 Dy fxzz 139 0.250011 2 Cl px
133 0.234090 2 Cl px 53 0.215993 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.242214D-01
MO Center= 1.7D+00, -2.9D-03, 6.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.492327 2 Cl py 51 0.427436 1 Dy dxy
124 -0.301180 2 Cl py 140 0.299459 2 Cl py
138 -0.234383 2 Cl pz 134 0.223986 2 Cl py
52 -0.204201 1 Dy dxz 110 -0.163334 1 Dy gxyzz
108 -0.162101 1 Dy gxyyy 125 0.143381 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.241031D-01
MO Center= 1.7D+00, 1.5D-03, 1.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.492125 2 Cl pz 52 0.427250 1 Dy dxz
125 -0.301045 2 Cl pz 141 0.299329 2 Cl pz
137 0.234878 2 Cl py 135 0.223895 2 Cl pz
51 0.203188 1 Dy dxy 109 -0.163528 1 Dy gxyyz
111 -0.161870 1 Dy gxzzz 124 -0.143682 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.649143D-01
MO Center= -3.9D-01, 5.4D-03, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.980017 1 Dy fyzz 6 -0.736184 1 Dy s
80 0.477500 1 Dy fyzz 64 0.442255 1 Dy fxxz
55 0.427730 1 Dy dzz 53 0.422878 1 Dy dyy
114 -0.350392 1 Dy gyyzz 90 0.345754 1 Dy fyzz
9 0.342422 1 Dy s 1 0.321332 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.483492D-01
MO Center= -4.1D-01, -1.7D-04, 8.4D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.904642 1 Dy fxyy 70 0.720203 1 Dy fyzz
67 0.694251 1 Dy fxzz 62 -0.532080 1 Dy fxxx
75 0.439326 1 Dy fxyy 64 0.356599 1 Dy fxxz
80 0.349490 1 Dy fyzz 77 0.336583 1 Dy fxzz
85 0.314515 1 Dy fxyy 72 -0.256186 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.467124D-01
MO Center= -4.1D-01, -6.2D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.289123 1 Dy fyyz 63 -0.912018 1 Dy fxxy
79 0.627517 1 Dy fyyz 89 0.457600 1 Dy fyyz
73 -0.443653 1 Dy fxxy 71 -0.395696 1 Dy fzzz
83 -0.325610 1 Dy fxxy 68 0.256046 1 Dy fyyy
66 0.250064 1 Dy fxyz 99 0.250810 1 Dy fyyz
Vector 28 Occ=0.000000D+00 E=-3.280437D-01
MO Center= -4.2D-01, -4.5D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.330037 1 Dy fxyz 64 0.826577 1 Dy fxxz
67 -0.741026 1 Dy fxzz 76 0.651876 1 Dy fxyz
65 0.572724 1 Dy fxyy 69 -0.552899 1 Dy fyyz
86 0.477154 1 Dy fxyz 74 0.403148 1 Dy fxxz
63 -0.362386 1 Dy fxxy 77 -0.362305 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.135344D-01
MO Center= -4.3D-01, 1.0D-02, -3.8D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005541 1 Dy fxxz 63 0.827227 1 Dy fxxy
70 -0.603609 1 Dy fyzz 66 -0.575448 1 Dy fxyz
74 0.492988 1 Dy fxxz 71 -0.475328 1 Dy fzzz
69 0.419477 1 Dy fyyz 73 0.405604 1 Dy fxxy
84 0.365942 1 Dy fxxz 83 0.300642 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.064964D-01
MO Center= -4.4D-01, -4.3D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.164325 1 Dy fxyz 63 0.921396 1 Dy fxxy
69 0.645213 1 Dy fyyz 64 -0.604037 1 Dy fxxz
67 -0.574544 1 Dy fxzz 76 0.573980 1 Dy fxyz
73 0.452701 1 Dy fxxy 86 0.423190 1 Dy fxyz
65 0.404941 1 Dy fxyy 83 0.336920 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.651296D-01
MO Center= -4.1D-01, -2.7D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.169495 1 Dy dyz 53 -0.647186 1 Dy dyy
55 0.648201 1 Dy dzz 60 0.466699 1 Dy dyz
113 -0.317956 1 Dy gyyyz 115 -0.317161 1 Dy gyzzz
106 -0.301923 1 Dy gxxyz 59 -0.257880 1 Dy dyy
61 0.258973 1 Dy dzz 36 -0.244802 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.627775D-01
MO Center= -3.9D-01, -1.8D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.286573 1 Dy dyz 53 0.585294 1 Dy dyy
55 -0.578676 1 Dy dzz 60 0.523997 1 Dy dyz
113 -0.348099 1 Dy gyyyz 106 -0.342220 1 Dy gxxyz
115 -0.343891 1 Dy gyzzz 36 -0.268811 1 Dy dyz
59 0.239352 1 Dy dyy 61 -0.234650 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.546308D-01
MO Center= -5.2D-01, 2.0D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.528503 1 Dy dxz 51 -0.783781 1 Dy dxy
58 0.634618 1 Dy dxz 104 -0.433900 1 Dy gxxxz
111 -0.431555 1 Dy gxzzz 109 -0.427214 1 Dy gxyyz
57 -0.325413 1 Dy dxy 34 -0.305684 1 Dy dxz
110 0.228612 1 Dy gxyzz 103 0.222810 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.542601D-01
MO Center= -5.1D-01, 4.2D-03, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.524763 1 Dy dxy 52 0.780513 1 Dy dxz
57 0.632363 1 Dy dxy 103 -0.432162 1 Dy gxxxy
108 -0.429766 1 Dy gxyyy 110 -0.425889 1 Dy gxyzz
58 0.323692 1 Dy dxz 33 -0.305759 1 Dy dxy
109 -0.228923 1 Dy gxyyz 104 -0.220885 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.391498D-01
MO Center= -3.8D-01, -8.9D-04, 7.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.981544 1 Dy dxx 56 0.507374 1 Dy dxx
6 -0.449192 1 Dy s 9 -0.385895 1 Dy s
122 -0.344431 2 Cl s 102 -0.285369 1 Dy gxxxx
107 -0.285830 1 Dy gxxzz 105 -0.282088 1 Dy gxxyy
139 0.242961 2 Cl px 20 0.213232 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.323067D-01
MO Center= -1.4D+00, -7.1D-03, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.049249 1 Dy s 6 0.955404 1 Dy s
8 -0.568033 1 Dy s 1 -0.385400 1 Dy s
3 0.386973 1 Dy s 4 -0.383089 1 Dy s
55 -0.376696 1 Dy dzz 53 -0.364866 1 Dy dyy
114 0.304969 1 Dy gyyzz 2 -0.291169 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.775681D-01
MO Center= -2.7D-01, 9.0D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.554050 1 Dy pz 28 0.511862 1 Dy pz
52 0.467747 1 Dy dxz 30 -0.343991 1 Dy py
27 -0.317786 1 Dy py 51 -0.290544 1 Dy dxy
22 -0.163898 1 Dy pz 58 0.154219 1 Dy dxz
141 -0.144089 2 Cl pz 138 -0.139454 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.768670D-01
MO Center= -2.7D-01, -6.3D-03, 3.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.556877 1 Dy py 27 0.508792 1 Dy py
51 0.465044 1 Dy dxy 31 0.345752 1 Dy pz
28 0.315907 1 Dy pz 52 0.288609 1 Dy dxz
21 -0.164017 1 Dy py 57 0.151845 1 Dy dxy
140 -0.142948 2 Cl py 137 -0.139076 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.099608D-01
MO Center= 1.4D+00, 2.5D-05, 2.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.165618 1 Dy px 10 1.108463 1 Dy s
122 -0.721144 2 Cl s 9 -0.615835 1 Dy s
129 -0.614043 2 Cl s 50 0.587740 1 Dy dxx
56 0.533604 1 Dy dxx 130 0.359631 2 Cl px
26 0.231129 1 Dy px 139 0.156478 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.982795D-02
MO Center= -1.9D+00, -5.3D-04, 9.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.370800 1 Dy s 10 -2.096113 1 Dy s
122 -0.668968 2 Cl s 53 -0.662241 1 Dy dyy
55 -0.660450 1 Dy dzz 29 0.644083 1 Dy px
114 0.505017 1 Dy gyyzz 6 0.476693 1 Dy s
50 -0.445212 1 Dy dxx 105 0.436622 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.152972D-02
MO Center= 2.1D+00, -6.5D-05, -5.7D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.362232 2 Cl pz 131 -0.816974 2 Cl py
52 -0.639161 1 Dy dxz 28 -0.504731 1 Dy pz
141 -0.466238 2 Cl pz 51 0.383232 1 Dy dxy
27 0.302814 1 Dy py 140 0.279599 2 Cl py
109 0.277884 1 Dy gxyyz 111 0.278730 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.134223D-02
MO Center= 2.1D+00, 1.1D-04, -3.3D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.364259 2 Cl py 132 0.818219 2 Cl pz
51 -0.636286 1 Dy dxy 27 -0.501516 1 Dy py
140 -0.466932 2 Cl py 52 -0.381711 1 Dy dxz
28 -0.300647 1 Dy pz 141 -0.280064 2 Cl pz
108 0.277364 1 Dy gxyyy 110 0.276532 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038316D-02
MO Center= 1.2D+00, 6.9D-04, -4.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.991625 2 Cl s 29 -2.046231 1 Dy px
10 -1.810372 1 Dy s 122 -1.345780 2 Cl s
9 -0.817786 1 Dy s 139 -0.674678 2 Cl px
50 -0.413569 1 Dy dxx 55 0.342764 1 Dy dzz
53 0.339060 1 Dy dyy 114 -0.249790 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.422008D-02
MO Center= -8.9D-01, 8.7D-03, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.715024 1 Dy pz 31 -1.497838 1 Dy pz
27 -1.080065 1 Dy py 30 0.943309 1 Dy py
132 0.654719 2 Cl pz 99 -0.450636 1 Dy fyyz
101 -0.450590 1 Dy fzzz 25 0.440778 1 Dy pz
52 -0.438325 1 Dy dxz 94 -0.432579 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.375111D-02
MO Center= -8.9D-01, -7.4D-03, -4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.718617 1 Dy py 30 -1.496978 1 Dy py
28 1.081948 1 Dy pz 31 -0.942408 1 Dy pz
131 0.651859 2 Cl py 98 -0.452790 1 Dy fyyy
100 -0.453183 1 Dy fyzz 24 0.443916 1 Dy py
51 -0.435225 1 Dy dxy 93 -0.433757 1 Dy fxxy
Vector 46 Occ=0.000000D+00 E=-9.961180D-03
MO Center= 2.1D+00, -1.3D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.525942 2 Cl s 130 -2.718140 2 Cl px
122 -2.425883 2 Cl s 29 -1.536293 1 Dy px
10 -1.485717 1 Dy s 9 -1.441293 1 Dy s
59 -0.476653 1 Dy dyy 61 -0.476469 1 Dy dzz
121 0.459176 2 Cl s 151 0.428345 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.725987D-02
MO Center= 4.2D-01, -6.9D-04, 2.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.975009 1 Dy s 26 2.807526 1 Dy px
50 1.175795 1 Dy dxx 55 -1.141745 1 Dy dzz
53 -1.096193 1 Dy dyy 29 -1.064990 1 Dy px
139 1.007782 2 Cl px 122 -0.977513 2 Cl s
114 0.882648 1 Dy gyyzz 10 -0.686240 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.936539D-02
MO Center= -3.4D-01, 1.1D-04, -2.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.616146 1 Dy dyz 55 2.066516 1 Dy dzz
53 -2.005154 1 Dy dyy 106 -1.740093 1 Dy gxxyz
113 -1.731750 1 Dy gyyyz 115 -1.730827 1 Dy gyzzz
60 -1.383977 1 Dy dyz 105 0.982840 1 Dy gxxyy
116 -0.986792 1 Dy gzzzz 107 -0.976349 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.067969D-02
MO Center= -3.3D-01, -1.9D-04, -1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.085259 1 Dy dyz 106 -1.974748 1 Dy gxxyz
113 -1.955267 1 Dy gyyyz 115 -1.952966 1 Dy gyzzz
53 1.864186 1 Dy dyy 55 -1.773534 1 Dy dzz
60 -1.554416 1 Dy dyz 107 0.885036 1 Dy gxxzz
112 -0.887268 1 Dy gyyyy 105 -0.873256 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.064320D-01
MO Center= -1.2D-01, 5.8D-04, -7.3D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.782408 1 Dy dxz 51 -2.493468 1 Dy dxy
58 -2.391545 1 Dy dxz 104 -2.286795 1 Dy gxxxz
109 -2.263366 1 Dy gxyyz 111 -2.266730 1 Dy gxzzz
57 1.246616 1 Dy dxy 103 1.192312 1 Dy gxxxy
110 1.188137 1 Dy gxyzz 108 1.178995 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.065925D-01
MO Center= -1.2D-01, 1.5D-04, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.779416 1 Dy dxy 52 2.490651 1 Dy dxz
57 -2.391407 1 Dy dxy 103 -2.286121 1 Dy gxxxy
108 -2.265524 1 Dy gxyyy 110 -2.262275 1 Dy gxyzz
58 -1.246508 1 Dy dxz 104 -1.191325 1 Dy gxxxz
109 -1.186846 1 Dy gxyyz 111 -1.178127 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.578827D-01
MO Center= -2.0D-01, 1.2D-04, -2.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.983424 2 Cl s 26 -4.388682 1 Dy px
56 -3.554831 1 Dy dxx 122 3.191661 2 Cl s
9 -3.148827 1 Dy s 29 -2.202140 1 Dy px
10 -2.111318 1 Dy s 130 -1.903419 2 Cl px
139 -1.872291 2 Cl px 53 -1.794566 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.438009D-01
MO Center= 1.8D+00, 2.7D-04, -1.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.754773 1 Dy s 59 -4.220370 1 Dy dyy
61 -4.218977 1 Dy dzz 56 -3.929844 1 Dy dxx
129 2.538412 2 Cl s 130 -2.305370 2 Cl px
122 -2.278047 2 Cl s 50 -2.011125 1 Dy dxx
53 -1.890445 1 Dy dyy 55 -1.894996 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.640534D-01
MO Center= 1.6D+00, -1.5D-03, -2.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.942068 2 Cl dyz 96 0.763525 1 Dy fxyz
54 0.564040 1 Dy dyz 153 0.532798 2 Cl dzz
151 -0.522498 2 Cl dyy 97 0.429367 1 Dy fxzz
95 -0.426123 1 Dy fxyy 53 -0.317278 1 Dy dyy
55 0.314881 1 Dy dzz 113 -0.306357 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.658964D-01
MO Center= 1.6D+00, -7.2D-04, 9.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.044287 2 Cl dyz 96 0.776804 1 Dy fxyz
54 0.629972 1 Dy dyz 151 0.488898 2 Cl dyy
153 -0.452934 2 Cl dzz 95 0.357960 1 Dy fxyy
97 -0.342604 1 Dy fxzz 113 -0.342406 1 Dy gyyyz
115 -0.342299 1 Dy gyzzz 60 -0.332078 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.673668D-01
MO Center= 1.1D+00, 7.4D-02, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.159832 1 Dy s 122 2.017128 2 Cl s
56 -1.885047 1 Dy dxx 139 -1.280160 2 Cl px
94 -1.104394 1 Dy fxxz 59 -1.088066 1 Dy dyy
61 -1.054719 1 Dy dzz 150 0.906030 2 Cl dxz
8 -0.849138 1 Dy s 129 0.822854 2 Cl s
Vector 57 Occ=0.000000D+00 E= 2.682162D-01
MO Center= 1.6D+00, -2.2D-02, -6.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.312840 1 Dy fxxy 149 -1.083265 2 Cl dxy
51 0.970483 1 Dy dxy 131 0.892984 2 Cl py
140 -0.836953 2 Cl py 27 -0.649342 1 Dy py
108 -0.647103 1 Dy gxyyy 110 -0.647683 1 Dy gxyzz
24 -0.605288 1 Dy py 103 -0.520453 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.691727D-01
MO Center= 2.5D-01, -5.0D-02, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.883940 1 Dy s 122 3.187720 2 Cl s
56 -3.141271 1 Dy dxx 139 -2.015914 2 Cl px
61 -1.870596 1 Dy dzz 59 -1.858356 1 Dy dyy
8 -1.419184 1 Dy s 129 1.331866 2 Cl s
121 -1.024516 2 Cl s 26 -0.924335 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.258171D-01
MO Center= 1.7D+00, -1.2D-03, 1.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.015816 2 Cl pz 132 -1.287149 2 Cl pz
140 -1.073304 2 Cl py 138 -0.895230 2 Cl pz
131 0.685142 2 Cl py 137 0.476653 2 Cl py
28 -0.467343 1 Dy pz 94 0.466452 1 Dy fxxz
52 -0.444013 1 Dy dxz 31 0.434550 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.261688D-01
MO Center= 1.7D+00, 7.1D-04, -3.9D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.014239 2 Cl py 131 -1.284434 2 Cl py
141 1.072999 2 Cl pz 137 -0.894182 2 Cl py
132 -0.684413 2 Cl pz 138 -0.476342 2 Cl pz
27 -0.472607 1 Dy py 93 0.470492 1 Dy fxxy
51 -0.437511 1 Dy dxy 30 0.434990 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.627090D-01
MO Center= 2.1D+00, -4.8D-04, 1.6D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.323857 2 Cl s 129 -4.648793 2 Cl s
121 -3.183143 2 Cl s 9 2.423741 1 Dy s
148 -2.293192 2 Cl dxx 151 -1.700284 2 Cl dyy
153 -1.700125 2 Cl dzz 10 1.320896 1 Dy s
26 1.290729 1 Dy px 139 1.117969 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.638729D-01
MO Center= -4.3D-01, 3.4D-03, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.808965 1 Dy pz 101 -2.978088 1 Dy fzzz
99 -2.962184 1 Dy fyyz 28 2.850934 1 Dy pz
94 -2.773138 1 Dy fxxz 24 -2.327387 1 Dy py
84 -2.006990 1 Dy fxxz 89 -1.988143 1 Dy fyyz
91 -1.987068 1 Dy fzzz 100 1.903377 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.646350D-01
MO Center= -4.3D-01, -2.4D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.812363 1 Dy py 98 -2.982714 1 Dy fyyy
100 -2.954547 1 Dy fyzz 27 2.851600 1 Dy py
93 -2.778716 1 Dy fxxy 25 2.326999 1 Dy pz
83 -2.009372 1 Dy fxxy 88 -1.989183 1 Dy fyyy
90 -1.991742 1 Dy fyzz 21 1.864993 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.802456D-01
MO Center= 4.3D-01, -8.0D-05, 1.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.531811 2 Cl s 9 -8.140851 1 Dy s
26 -4.969363 1 Dy px 121 -3.548836 2 Cl s
23 -3.029580 1 Dy px 92 2.619944 1 Dy fxxx
139 -2.567874 2 Cl px 95 2.378016 1 Dy fxyy
97 2.385784 1 Dy fxzz 53 2.113645 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.896686D-01
MO Center= -4.1D-01, -9.2D-04, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.402822 1 Dy fyzz 98 -0.849267 1 Dy fyyy
9 0.743649 1 Dy s 70 -0.583050 1 Dy fyzz
122 -0.425109 2 Cl s 90 -0.323526 1 Dy fyzz
26 0.297673 1 Dy px 99 0.215026 1 Dy fyyz
61 -0.202805 1 Dy dzz 59 -0.200873 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.936983D-01
MO Center= -4.1D-01, -7.3D-05, -5.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.463346 1 Dy fyyz 101 -0.800269 1 Dy fzzz
69 -0.600946 1 Dy fyyz 89 -0.303880 1 Dy fyyz
71 0.200806 1 Dy fzzz 79 -0.137169 1 Dy fyyz
91 0.115373 1 Dy fzzz 100 -0.100295 1 Dy fyzz
109 -0.061561 1 Dy gxyyz 81 0.048588 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.036978D-01
MO Center= -1.8D-01, 1.1D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.539075 1 Dy fxyz 95 -1.444367 1 Dy fxyy
97 1.435128 1 Dy fxzz 66 -0.549452 1 Dy fxyz
152 -0.369631 2 Cl dyz 65 0.311804 1 Dy fxyy
67 -0.311569 1 Dy fxzz 86 -0.250341 1 Dy fxyz
54 -0.219255 1 Dy dyz 153 -0.210857 2 Cl dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.767164 0.000000 0.000000 -0.001777 -0.000265 0.000633
2 Cl 3.634340 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 1523.6 date: Tue May 17 08:43:58 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Caching 1-el integrals
Total DFT energy = -1345.309481401140
One electron energy = -2493.200520033267
Coulomb energy = 1081.633303255126
Exchange-Corr. energy = -80.844084979410
Nuclear repulsion energy = 147.101820356411
Numeric. integr. density = 53.999999947995
Total iterative time = 17.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.259373D+00
MO Center= -4.1D-01, 5.5D-03, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721570 1 Dy s 4 -0.570794 1 Dy s
8 -0.477594 1 Dy s 3 0.268747 1 Dy s
6 0.241639 1 Dy s 9 -0.198640 1 Dy s
44 -0.170837 1 Dy dxx 47 -0.168451 1 Dy dyy
49 -0.168090 1 Dy dzz 7 -0.146368 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397672D+00
MO Center= -3.6D-01, 5.4D-03, -5.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.674468 1 Dy px 14 0.443531 1 Dy px
23 0.416998 1 Dy px 22 -0.284330 1 Dy pz
17 0.239845 1 Dy px 16 -0.193360 1 Dy pz
25 -0.168212 1 Dy pz 11 0.153809 1 Dy px
19 -0.109601 1 Dy pz 85 -0.073600 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392699D+00
MO Center= -4.0D-01, 4.7D-03, 7.5D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.661570 1 Dy py 15 0.450201 1 Dy py
24 0.392902 1 Dy py 22 0.255932 1 Dy pz
18 0.254101 1 Dy py 16 0.174177 1 Dy pz
12 0.156030 1 Dy py 25 0.151966 1 Dy pz
20 0.124270 1 Dy px 19 0.098350 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388912D+00
MO Center= -4.0D-01, 5.8D-03, -4.9D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.609004 1 Dy pz 16 0.414527 1 Dy pz
25 0.362960 1 Dy pz 21 -0.282899 1 Dy py
20 0.260031 1 Dy px 19 0.232955 1 Dy pz
15 -0.192530 1 Dy py 14 0.171066 1 Dy px
24 -0.168637 1 Dy py 23 0.162006 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.868218D-01
MO Center= 1.8D+00, 3.5D-04, -1.7D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720063 2 Cl s 120 -0.402971 2 Cl s
122 0.302670 2 Cl s 119 -0.223184 2 Cl s
20 -0.140271 1 Dy px 50 0.122785 1 Dy dxx
118 0.109121 2 Cl s 14 -0.091337 1 Dy px
23 -0.078791 1 Dy px 148 0.072269 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.742399D-01
MO Center= -4.0D-01, 5.4D-03, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.542748 1 Dy fyyz 79 0.702308 1 Dy fyyz
63 -0.683992 1 Dy fxxy 89 0.442403 1 Dy fyyz
71 -0.411605 1 Dy fzzz 73 -0.311293 1 Dy fxxy
64 -0.307352 1 Dy fxxz 65 -0.243560 1 Dy fxyy
68 0.229865 1 Dy fyyy 83 -0.195766 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.718538D-01
MO Center= -4.0D-01, 5.3D-03, 1.4D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.344107 1 Dy fyzz 67 0.677779 1 Dy fxzz
80 0.612137 1 Dy fyzz 68 -0.473425 1 Dy fyyy
65 0.425454 1 Dy fxyy 90 0.386190 1 Dy fyzz
62 -0.367723 1 Dy fxxx 66 -0.315652 1 Dy fxyz
77 0.309227 1 Dy fxzz 69 0.236828 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.691322D-01
MO Center= -4.0D-01, 4.7D-03, 7.7D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.502868 1 Dy fxyz 65 1.015211 1 Dy fxyy
64 0.786448 1 Dy fxxz 76 0.684411 1 Dy fxyz
63 -0.601711 1 Dy fxxy 75 0.462464 1 Dy fxyy
86 0.430576 1 Dy fxyz 67 -0.367599 1 Dy fxzz
74 0.358433 1 Dy fxxz 85 0.292618 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.627572D-01
MO Center= -4.0D-01, 5.7D-03, 2.1D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.143227 1 Dy fxxy 64 0.990029 1 Dy fxxz
70 -0.622012 1 Dy fyzz 73 0.521344 1 Dy fxxy
71 -0.470039 1 Dy fzzz 74 0.451453 1 Dy fxxz
69 0.419454 1 Dy fyyz 83 0.329566 1 Dy fxxy
66 -0.324860 1 Dy fxyz 84 0.285403 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.568554D-01
MO Center= -4.0D-01, 5.1D-03, -8.3D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.324035 1 Dy fxyz 64 -0.880156 1 Dy fxxz
63 0.853770 1 Dy fxxy 67 -0.701979 1 Dy fxzz
76 0.604083 1 Dy fxyz 69 0.519408 1 Dy fyyz
74 -0.401665 1 Dy fxxz 73 0.389634 1 Dy fxxy
86 0.382044 1 Dy fxyz 65 0.370949 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.487556D-01
MO Center= -3.9D-01, 6.0D-03, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957960 1 Dy fxzz 70 -0.859725 1 Dy fyzz
64 -0.643683 1 Dy fxxz 65 0.645466 1 Dy fxyy
62 -0.534656 1 Dy fxxx 77 0.438116 1 Dy fxzz
80 -0.392536 1 Dy fyzz 74 -0.294289 1 Dy fxxz
75 0.295449 1 Dy fxyy 87 0.282844 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.261992D-01
MO Center= -4.0D-01, 5.3D-03, -7.6D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.765631 1 Dy fxyz 65 -1.046456 1 Dy fxyy
67 0.948272 1 Dy fxzz 76 0.808671 1 Dy fxyz
86 0.519680 1 Dy fxyz 75 -0.479377 1 Dy fxyy
77 0.434243 1 Dy fxzz 85 -0.308330 1 Dy fxyy
87 0.278760 1 Dy fxzz 64 0.204531 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.535923D-01
MO Center= 1.6D+00, 8.3D-04, -8.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512558 2 Cl px 50 -0.461362 1 Dy dxx
9 -0.342239 1 Dy s 123 -0.329909 2 Cl px
139 0.257491 2 Cl px 133 0.249130 2 Cl px
53 0.188709 1 Dy dyy 55 0.187348 1 Dy dzz
8 0.169821 1 Dy s 102 0.135795 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.249146D-01
MO Center= 1.7D+00, 2.9D-04, -1.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.412939 1 Dy dxz 138 0.414134 2 Cl pz
51 -0.350029 1 Dy dxy 137 -0.350916 2 Cl py
125 -0.253097 2 Cl pz 141 0.249626 2 Cl pz
124 0.214456 2 Cl py 140 -0.211464 2 Cl py
135 0.188035 2 Cl pz 134 -0.159328 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.247990D-01
MO Center= 1.7D+00, 7.6D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.412851 1 Dy dxy 137 0.414262 2 Cl py
52 0.349639 1 Dy dxz 138 0.350998 2 Cl pz
124 -0.253155 2 Cl py 140 0.249480 2 Cl py
125 -0.214500 2 Cl pz 141 0.211439 2 Cl pz
134 0.188086 2 Cl py 135 0.159367 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.819301D-01
MO Center= -5.3D-01, 6.9D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.493582 1 Dy s 50 -0.596681 1 Dy dxx
8 -0.397717 1 Dy s 56 -0.369385 1 Dy dxx
53 0.342894 1 Dy dyy 55 0.319131 1 Dy dzz
114 -0.244627 1 Dy gyyzz 5 0.216681 1 Dy s
4 -0.165474 1 Dy s 102 0.163821 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.063188D-01
MO Center= -4.1D-01, 2.7D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.407576 1 Dy dyz 55 -0.639103 1 Dy dzz
53 0.634489 1 Dy dyy 60 0.459745 1 Dy dyz
106 -0.427487 1 Dy gxxyz 113 -0.401593 1 Dy gyyyz
115 -0.403363 1 Dy gyzzz 36 -0.291937 1 Dy dyz
59 0.210861 1 Dy dyy 61 -0.205118 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.019558D-01
MO Center= -4.1D-01, 5.7D-03, -3.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.270694 1 Dy dyz 53 -0.703023 1 Dy dyy
55 0.702558 1 Dy dzz 60 0.426459 1 Dy dyz
106 -0.387394 1 Dy gxxyz 113 -0.364375 1 Dy gyyyz
115 -0.364115 1 Dy gyzzz 36 -0.261242 1 Dy dyz
61 0.236763 1 Dy dzz 59 -0.234965 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.792567D-01
MO Center= -5.3D-01, 9.4D-04, -1.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.741169 1 Dy dxy 57 0.634762 1 Dy dxy
103 -0.505896 1 Dy gxxxy 108 -0.492513 1 Dy gxyyy
110 -0.493027 1 Dy gxyzz 33 -0.363811 1 Dy dxy
52 0.294720 1 Dy dxz 45 0.211402 1 Dy dxy
140 -0.208089 2 Cl py 27 -0.177548 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.790475D-01
MO Center= -5.3D-01, 1.2D-02, 2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.738315 1 Dy dxz 58 0.634057 1 Dy dxz
104 -0.504374 1 Dy gxxxz 109 -0.492008 1 Dy gxyyz
111 -0.491882 1 Dy gxzzz 34 -0.363104 1 Dy dxz
51 -0.293594 1 Dy dxy 46 0.210879 1 Dy dxz
141 -0.208040 2 Cl pz 28 -0.176033 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.578410D-01
MO Center= -1.2D+00, 8.7D-03, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.743968 1 Dy dxx 9 0.436541 1 Dy s
26 -0.337463 1 Dy px 56 0.322533 1 Dy dxx
55 -0.299005 1 Dy dzz 53 -0.291982 1 Dy dyy
122 -0.264551 2 Cl s 20 0.259048 1 Dy px
29 -0.215497 1 Dy px 139 0.213322 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.009006D-01
MO Center= -2.5D-01, 4.4D-03, -4.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.609060 1 Dy py 51 0.508447 1 Dy dxy
30 0.471549 1 Dy py 28 0.355964 1 Dy pz
52 0.297881 1 Dy dxz 31 0.275482 1 Dy pz
21 -0.188266 1 Dy py 140 -0.157588 2 Cl py
137 -0.142998 2 Cl py 103 -0.141880 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.003576D-01
MO Center= -2.5D-01, 3.7D-03, 5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.607162 1 Dy pz 52 0.504758 1 Dy dxz
31 0.474764 1 Dy pz 27 -0.354870 1 Dy py
51 -0.294349 1 Dy dxy 30 -0.277598 1 Dy py
22 -0.187766 1 Dy pz 141 -0.156714 2 Cl pz
138 -0.142694 2 Cl pz 104 -0.140909 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.197382D-01
MO Center= 1.3D+00, 1.5D-03, 5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.230079 1 Dy s 29 1.169125 1 Dy px
129 -0.752191 2 Cl s 122 -0.616573 2 Cl s
9 -0.546179 1 Dy s 50 0.527711 1 Dy dxx
56 0.451228 1 Dy dxx 26 0.341369 1 Dy px
130 0.299093 2 Cl px 139 0.188536 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.238728D-02
MO Center= -2.0D+00, 9.4D-03, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.133555 1 Dy s 10 -1.880020 1 Dy s
29 0.754129 1 Dy px 122 -0.583130 2 Cl s
53 -0.374041 1 Dy dyy 55 -0.373105 1 Dy dzz
129 -0.331147 2 Cl s 59 -0.273728 1 Dy dyy
61 -0.274546 1 Dy dzz 139 0.247642 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.379159D-02
MO Center= 2.1D+00, 4.0D-03, -6.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.200363 2 Cl pz 131 -0.828391 2 Cl py
28 -0.654824 1 Dy pz 52 -0.559665 1 Dy dxz
27 0.452667 1 Dy py 141 -0.418784 2 Cl pz
51 0.386188 1 Dy dxy 140 0.289041 2 Cl py
109 0.244655 1 Dy gxyyz 111 0.244270 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.370194D-02
MO Center= 2.1D+00, -4.1D-03, -2.5D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.194307 2 Cl py 132 0.825009 2 Cl pz
27 -0.664810 1 Dy py 51 -0.554972 1 Dy dxy
28 -0.458445 1 Dy pz 140 -0.416484 2 Cl py
52 -0.383331 1 Dy dxz 141 -0.287649 2 Cl pz
108 0.241915 1 Dy gxyyy 110 0.242384 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.656772D-02
MO Center= 1.4D+00, 3.1D-03, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.767401 2 Cl s 29 -1.836192 1 Dy px
10 -1.634110 1 Dy s 122 -1.418339 2 Cl s
9 -0.866898 1 Dy s 139 -0.652592 2 Cl px
53 0.407809 1 Dy dyy 55 0.404981 1 Dy dzz
50 -0.395982 1 Dy dxx 114 -0.305149 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.721013D-02
MO Center= -9.0D-01, 1.1D-02, 2.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.572589 1 Dy py 30 -1.554248 1 Dy py
28 0.914703 1 Dy pz 31 -0.904493 1 Dy pz
131 0.842353 2 Cl py 51 -0.570126 1 Dy dxy
132 0.490730 2 Cl pz 93 -0.399603 1 Dy fxxy
140 -0.373773 2 Cl py 24 0.370320 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.700837D-02
MO Center= -9.0D-01, -5.2D-04, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.581036 1 Dy pz 31 -1.553944 1 Dy pz
27 -0.920415 1 Dy py 30 0.904255 1 Dy py
132 0.833665 2 Cl pz 52 -0.564804 1 Dy dxz
131 -0.484559 2 Cl py 94 -0.401711 1 Dy fxxz
25 0.373326 1 Dy pz 99 -0.373733 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.544029D-02
MO Center= 2.1D+00, -6.9D-04, -5.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.432184 2 Cl s 130 -2.644406 2 Cl px
122 -2.508642 2 Cl s 10 -1.659404 1 Dy s
29 -1.543230 1 Dy px 9 -1.047353 1 Dy s
121 0.477856 2 Cl s 59 -0.475395 1 Dy dyy
61 -0.475372 1 Dy dzz 151 0.444231 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.478300D-02
MO Center= -3.4D-01, 5.3D-03, -2.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.700174 1 Dy dyz 106 -1.775076 1 Dy gxxyz
113 -1.752021 1 Dy gyyyz 115 -1.753049 1 Dy gyzzz
53 1.721625 1 Dy dyy 55 -1.611651 1 Dy dzz
60 -1.546682 1 Dy dyz 107 0.811772 1 Dy gxxzz
112 -0.810613 1 Dy gyyyy 105 -0.787347 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.704100D-02
MO Center= -3.4D-01, 5.2D-03, 2.8D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.366221 1 Dy dyz 55 1.918938 1 Dy dzz
53 -1.838880 1 Dy dyy 106 -1.615697 1 Dy gxxyz
113 -1.594574 1 Dy gyyyz 115 -1.594631 1 Dy gyzzz
60 -1.389480 1 Dy dyz 105 0.910521 1 Dy gxxyy
116 -0.905534 1 Dy gzzzz 107 -0.893209 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.937733D-02
MO Center= 1.9D-01, 3.7D-03, 7.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.588829 1 Dy s 26 2.600097 1 Dy px
29 -1.284028 1 Dy px 50 1.174666 1 Dy dxx
55 -0.939947 1 Dy dzz 53 -0.895886 1 Dy dyy
139 0.827071 2 Cl px 122 -0.821456 2 Cl s
10 -0.713928 1 Dy s 114 0.709853 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.219520D-02
MO Center= -5.3D-02, 8.5D-03, 1.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.945306 1 Dy dxy 57 -2.646541 1 Dy dxy
103 -2.352188 1 Dy gxxxy 108 -2.337682 1 Dy gxyyy
110 -2.336451 1 Dy gxyzz 52 -0.810509 1 Dy dxz
131 0.770113 2 Cl py 30 -0.654302 1 Dy py
45 -0.595447 1 Dy dxy 58 0.433482 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.228862D-02
MO Center= -5.4D-02, 5.9D-04, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.947884 1 Dy dxz 58 -2.646540 1 Dy dxz
104 -2.353480 1 Dy gxxxz 109 -2.337823 1 Dy gxyyz
111 -2.338942 1 Dy gxzzz 51 0.809904 1 Dy dxy
132 0.769677 2 Cl pz 31 -0.653941 1 Dy pz
46 -0.596141 1 Dy dxz 57 -0.433648 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.382613D-01
MO Center= -1.9D-01, 4.6D-03, 5.1D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.522825 2 Cl s 9 -4.076978 1 Dy s
26 -4.096328 1 Dy px 122 2.965882 2 Cl s
56 -2.816624 1 Dy dxx 10 -2.209118 1 Dy s
29 -2.063036 1 Dy px 139 -1.819318 2 Cl px
53 -1.661623 1 Dy dyy 55 -1.666518 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.110998D-01
MO Center= 9.5D-02, 4.4D-03, -6.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.259667 1 Dy s 56 -5.175193 1 Dy dxx
129 4.157736 2 Cl s 59 -3.930559 1 Dy dyy
61 -3.930035 1 Dy dzz 26 -2.167840 1 Dy px
130 -2.050345 2 Cl px 8 -1.451324 1 Dy s
29 -1.128248 1 Dy px 53 -1.086600 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.496459D-01
MO Center= 1.5D+00, 3.9D-04, 5.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.410711 2 Cl s 9 -3.357448 1 Dy s
139 -2.912122 2 Cl px 130 1.595291 2 Cl px
53 1.532197 1 Dy dyy 55 1.529061 1 Dy dzz
121 -1.397458 2 Cl s 50 1.345004 1 Dy dxx
114 -1.219542 1 Dy gyyzz 92 -1.129895 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.563794D-01
MO Center= 1.4D+00, 2.4D-03, 7.9D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.433893 1 Dy fxxy 149 -1.133844 2 Cl dxy
51 0.948769 1 Dy dxy 131 0.793571 2 Cl py
140 -0.663261 2 Cl py 108 -0.638440 1 Dy gxyyy
110 -0.638658 1 Dy gxyzz 27 -0.627904 1 Dy py
24 -0.541612 1 Dy py 103 -0.525690 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.564275D-01
MO Center= 1.4D+00, 8.6D-04, -4.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.433750 1 Dy fxxz 150 -1.133670 2 Cl dxz
52 0.948982 1 Dy dxz 132 0.794365 2 Cl pz
141 -0.664568 2 Cl pz 109 -0.639008 1 Dy gxyyz
111 -0.638643 1 Dy gxzzz 28 -0.628672 1 Dy pz
25 -0.542621 1 Dy pz 104 -0.525732 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.607200D-01
MO Center= 1.6D+00, 6.7D-04, -4.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045848 2 Cl dyz 96 0.931696 1 Dy fxyz
54 0.514887 1 Dy dyz 151 0.466632 2 Cl dyy
153 -0.468108 2 Cl dzz 95 0.415369 1 Dy fxyy
97 -0.417384 1 Dy fxzz 60 -0.305050 1 Dy dyz
113 -0.279421 1 Dy gyyyz 115 -0.279298 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.611133D-01
MO Center= 1.6D+00, 4.4D-04, -6.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936448 2 Cl dyz 96 0.822006 1 Dy fxyz
151 -0.524250 2 Cl dyy 153 0.523514 2 Cl dzz
54 0.467344 1 Dy dyz 95 -0.460310 1 Dy fxyy
97 0.459371 1 Dy fxzz 60 -0.274239 1 Dy dyz
55 0.262475 1 Dy dzz 53 -0.260212 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205475D-01
MO Center= 1.8D+00, 2.3D-03, -2.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.869980 2 Cl pz 140 -1.401024 2 Cl py
132 -1.219099 2 Cl pz 131 0.913482 2 Cl py
138 -0.835410 2 Cl pz 137 0.625911 2 Cl py
52 -0.396279 1 Dy dxz 31 0.368603 1 Dy pz
51 0.296769 1 Dy dxy 94 0.286790 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206824D-01
MO Center= 1.8D+00, -9.1D-04, -4.7D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.870054 2 Cl py 141 1.400857 2 Cl pz
131 -1.219658 2 Cl py 132 -0.913544 2 Cl pz
137 -0.835546 2 Cl py 138 -0.625901 2 Cl pz
51 -0.398402 1 Dy dxy 30 0.367608 1 Dy py
52 -0.298614 1 Dy dxz 93 0.283048 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.602947D-01
MO Center= 2.1D+00, -1.4D-03, 4.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.015659 2 Cl s 129 -4.746446 2 Cl s
121 -3.076783 2 Cl s 9 2.381029 1 Dy s
148 -2.238938 2 Cl dxx 151 -1.638985 2 Cl dyy
153 -1.639206 2 Cl dzz 26 1.504311 1 Dy px
10 1.316444 1 Dy s 139 1.219437 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.375842D-01
MO Center= -4.4D-01, 3.8D-03, -7.6D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.700576 1 Dy py 98 -2.959731 1 Dy fyyy
100 -2.954441 1 Dy fyzz 27 2.919614 1 Dy py
93 -2.691937 1 Dy fxxy 25 2.219898 1 Dy pz
83 -1.975487 1 Dy fxxy 88 -1.956869 1 Dy fyyy
90 -1.957803 1 Dy fyzz 99 -1.876750 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.382843D-01
MO Center= -4.4D-01, 7.3D-03, -3.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.707739 1 Dy pz 101 -2.968273 1 Dy fzzz
99 -2.941830 1 Dy fyyz 28 2.919153 1 Dy pz
94 -2.696280 1 Dy fxxz 24 -2.222741 1 Dy py
84 -1.978032 1 Dy fxxz 89 -1.962072 1 Dy fyyz
91 -1.959206 1 Dy fzzz 22 1.835011 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.429040D-01
MO Center= -4.1D-01, 5.5D-03, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391288 1 Dy fyyz 101 -0.859217 1 Dy fzzz
69 -0.489582 1 Dy fyyz 89 -0.249799 1 Dy fyyz
100 -0.236750 1 Dy fyzz 24 0.173135 1 Dy py
71 0.162321 1 Dy fzzz 27 0.133506 1 Dy py
93 -0.129285 1 Dy fxxy 98 -0.104113 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.433920D-01
MO Center= -4.1D-01, 5.4D-03, -3.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482016 1 Dy fyzz 98 -0.771065 1 Dy fyyy
70 -0.489848 1 Dy fyzz 90 -0.192617 1 Dy fyzz
68 0.164031 1 Dy fyyy 101 -0.105094 1 Dy fzzz
88 0.101696 1 Dy fyyy 25 0.090311 1 Dy pz
122 -0.074829 2 Cl s 110 -0.073471 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.701101D-01
MO Center= 4.3D-01, 3.0D-03, 2.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.745023 2 Cl s 9 -8.216595 1 Dy s
26 -4.971091 1 Dy px 121 -3.623896 2 Cl s
23 -2.929799 1 Dy px 92 2.590046 1 Dy fxxx
139 -2.556021 2 Cl px 97 2.347060 1 Dy fxzz
95 2.328734 1 Dy fxyy 53 2.121594 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.864846D-01
MO Center= -1.3D-01, 4.7D-03, -2.4D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830806 1 Dy fxyz 95 1.293217 1 Dy fxyy
97 -1.234614 1 Dy fxzz 66 -0.566287 1 Dy fxyz
152 -0.446942 2 Cl dyz 54 -0.267889 1 Dy dyz
67 0.253801 1 Dy fxzz 65 -0.251873 1 Dy fxyy
86 -0.227546 1 Dy fxyz 151 -0.220249 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.895246D-01
MO Center= -1.4D-01, 4.7D-03, -6.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535317 1 Dy fxyz 97 1.426678 1 Dy fxzz
95 -1.412612 1 Dy fxyy 66 -0.514179 1 Dy fxyz
152 -0.394952 2 Cl dyz 65 0.288164 1 Dy fxyy
67 -0.287682 1 Dy fxzz 54 -0.237820 1 Dy dyz
153 -0.225917 2 Cl dzz 86 -0.215538 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.199120D-01
MO Center= 6.7D-01, 2.9D-03, 9.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.588814 1 Dy s 56 -5.852661 1 Dy dxx
59 -4.548409 1 Dy dyy 61 -4.547803 1 Dy dzz
53 -4.262267 1 Dy dyy 55 -4.266680 1 Dy dzz
95 3.774595 1 Dy fxyy 97 3.776997 1 Dy fxzz
26 -3.731410 1 Dy px 23 -3.414504 1 Dy px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.224392D+00
MO Center= -4.0D-01, 5.3D-03, -3.1D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731575 1 Dy s 4 -0.437930 1 Dy s
8 -0.410127 1 Dy s 9 -0.335114 1 Dy s
44 -0.191805 1 Dy dxx 47 -0.191708 1 Dy dyy
49 -0.191512 1 Dy dzz 1 0.176538 1 Dy s
50 0.160868 1 Dy dxx 7 -0.145980 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318968D+00
MO Center= -3.4D-01, 4.9D-03, 3.0D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.636979 1 Dy px 23 0.433993 1 Dy px
14 0.427778 1 Dy px 22 -0.269730 1 Dy pz
17 0.207083 1 Dy px 16 -0.184434 1 Dy pz
25 -0.172284 1 Dy pz 11 0.147515 1 Dy px
19 -0.092218 1 Dy pz 121 0.091768 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315528D+00
MO Center= -4.0D-01, 6.6D-03, -7.9D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.672598 1 Dy py 15 0.460065 1 Dy py
24 0.430168 1 Dy py 18 0.229573 1 Dy py
22 0.184508 1 Dy pz 12 0.158527 1 Dy py
16 0.126024 1 Dy pz 25 0.117626 1 Dy pz
19 0.062911 1 Dy pz 83 -0.050916 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.314337D+00
MO Center= -3.9D-01, 4.2D-03, 6.5D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.617041 1 Dy pz 16 0.422576 1 Dy pz
25 0.395922 1 Dy pz 20 0.261811 1 Dy px
19 0.210612 1 Dy pz 21 -0.188673 1 Dy py
23 0.179262 1 Dy px 14 0.176066 1 Dy px
13 0.145559 1 Dy pz 15 -0.129362 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.826933D-01
MO Center= 1.8D+00, 4.3D-04, -3.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717670 2 Cl s 120 -0.401435 2 Cl s
122 0.302172 2 Cl s 119 -0.222478 2 Cl s
20 -0.157270 1 Dy px 50 0.142496 1 Dy dxx
118 0.108743 2 Cl s 14 -0.105243 1 Dy px
23 -0.097378 1 Dy px 148 0.069721 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.252606D-01
MO Center= -2.8D-01, 5.6D-03, -2.8D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318285 1 Dy s 70 0.681102 1 Dy fyzz
1 -0.565414 1 Dy s 50 -0.520915 1 Dy dxx
3 0.474256 1 Dy s 53 -0.450999 1 Dy dyy
55 -0.452803 1 Dy dzz 105 0.437147 1 Dy gxxyy
107 0.437699 1 Dy gxxzz 65 -0.424413 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.956711D-01
MO Center= -4.0D-01, 5.5D-03, 3.9D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752849 1 Dy fxyz 65 -0.985123 1 Dy fxyy
67 0.984381 1 Dy fxzz 76 0.816570 1 Dy fxyz
86 0.562825 1 Dy fxyz 75 -0.458623 1 Dy fxyy
77 0.458768 1 Dy fxzz 85 -0.316181 1 Dy fxyy
87 0.316181 1 Dy fxzz 96 0.230419 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.477667D-01
MO Center= 1.4D+00, -7.3D-04, 7.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484801 2 Cl px 9 -0.339600 1 Dy s
50 -0.340731 1 Dy dxx 65 0.315508 1 Dy fxyy
70 -0.315511 1 Dy fyzz 123 -0.311029 2 Cl px
67 0.295018 1 Dy fxzz 139 0.249541 2 Cl px
133 0.234153 2 Cl px 53 0.218249 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.250143D-01
MO Center= 1.7D+00, -2.4D-03, 6.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.495137 2 Cl py 51 0.430731 1 Dy dxy
124 -0.302896 2 Cl py 140 0.300803 2 Cl py
138 -0.228297 2 Cl pz 134 0.225240 2 Cl py
52 -0.199364 1 Dy dxz 110 -0.164425 1 Dy gxyzz
108 -0.163213 1 Dy gxyyy 125 0.139656 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.248909D-01
MO Center= 1.7D+00, 2.0D-03, 1.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.494875 2 Cl pz 52 0.430617 1 Dy dxz
125 -0.302723 2 Cl pz 141 0.300639 2 Cl pz
137 0.228771 2 Cl py 135 0.225121 2 Cl pz
51 0.198470 1 Dy dxy 109 -0.164638 1 Dy gxyyz
111 -0.163007 1 Dy gxzzz 124 -0.139944 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.644350D-01
MO Center= -3.9D-01, 1.1D-02, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.981653 1 Dy fyzz 6 -0.734155 1 Dy s
80 0.478285 1 Dy fyzz 64 0.442732 1 Dy fxxz
55 0.427174 1 Dy dzz 53 0.422315 1 Dy dyy
114 -0.349781 1 Dy gyyzz 90 0.346323 1 Dy fyzz
9 0.344064 1 Dy s 1 0.320472 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.478780D-01
MO Center= -4.1D-01, 4.9D-03, 8.5D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.904290 1 Dy fxyy 70 0.719673 1 Dy fyzz
67 0.694827 1 Dy fxzz 62 -0.532132 1 Dy fxxx
75 0.439176 1 Dy fxyy 64 0.355223 1 Dy fxxz
80 0.349219 1 Dy fyzz 77 0.336878 1 Dy fxzz
85 0.314531 1 Dy fxyy 72 -0.256173 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.462760D-01
MO Center= -4.0D-01, 4.8D-03, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.290228 1 Dy fyyz 63 -0.910952 1 Dy fxxy
79 0.628040 1 Dy fyyz 89 0.457966 1 Dy fyyz
73 -0.443119 1 Dy fxxy 71 -0.395377 1 Dy fzzz
83 -0.325210 1 Dy fxxy 68 0.256921 1 Dy fyyy
99 0.251089 1 Dy fyyz 66 0.249121 1 Dy fxyz
Vector 28 Occ=0.000000D+00 E=-3.275777D-01
MO Center= -4.1D-01, 7.9D-04, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.330566 1 Dy fxyz 64 0.826294 1 Dy fxxz
67 -0.740946 1 Dy fxzz 76 0.652147 1 Dy fxyz
65 0.573797 1 Dy fxyy 69 -0.552771 1 Dy fyyz
86 0.477326 1 Dy fxyz 74 0.403014 1 Dy fxxz
63 -0.362924 1 Dy fxxy 77 -0.362277 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.130725D-01
MO Center= -4.3D-01, 1.5D-02, -3.6D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005342 1 Dy fxxz 63 0.828143 1 Dy fxxy
70 -0.604051 1 Dy fyzz 66 -0.573341 1 Dy fxyz
74 0.492879 1 Dy fxxz 71 -0.475209 1 Dy fzzz
69 0.419314 1 Dy fyyz 73 0.406040 1 Dy fxxy
84 0.365861 1 Dy fxxz 83 0.300967 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.060621D-01
MO Center= -4.3D-01, 1.1D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.164997 1 Dy fxyz 63 0.921291 1 Dy fxxy
69 0.643991 1 Dy fyyz 64 -0.604853 1 Dy fxxz
67 -0.574300 1 Dy fxzz 76 0.574328 1 Dy fxyz
73 0.452642 1 Dy fxxy 86 0.423425 1 Dy fxyz
65 0.404376 1 Dy fxyy 83 0.336864 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.648602D-01
MO Center= -4.0D-01, 2.6D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.167989 1 Dy dyz 53 -0.646949 1 Dy dyy
55 0.648266 1 Dy dzz 60 0.466904 1 Dy dyz
113 -0.317485 1 Dy gyyyz 115 -0.316700 1 Dy gyzzz
106 -0.301294 1 Dy gxxyz 59 -0.258250 1 Dy dyy
61 0.259442 1 Dy dzz 36 -0.244548 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.625104D-01
MO Center= -3.9D-01, 3.4D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.286569 1 Dy dyz 53 0.584529 1 Dy dyy
55 -0.577697 1 Dy dzz 60 0.524911 1 Dy dyz
113 -0.348008 1 Dy gyyyz 115 -0.343835 1 Dy gyzzz
106 -0.341944 1 Dy gxxyz 36 -0.268883 1 Dy dyz
59 0.239416 1 Dy dyy 61 -0.234705 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.542546D-01
MO Center= -5.1D-01, 7.7D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.525923 1 Dy dxz 51 -0.785006 1 Dy dxy
58 0.634815 1 Dy dxz 104 -0.432965 1 Dy gxxxz
111 -0.430808 1 Dy gxzzz 109 -0.426452 1 Dy gxyyz
57 -0.326586 1 Dy dxy 34 -0.305204 1 Dy dxz
110 0.228940 1 Dy gxyzz 103 0.223045 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.538909D-01
MO Center= -5.1D-01, 9.7D-03, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.522195 1 Dy dxy 52 0.781996 1 Dy dxz
57 0.632554 1 Dy dxy 103 -0.431242 1 Dy gxxxy
108 -0.429025 1 Dy gxyyy 110 -0.425131 1 Dy gxyzz
58 0.324959 1 Dy dxz 33 -0.305275 1 Dy dxy
109 -0.229295 1 Dy gxyyz 104 -0.221204 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.388003D-01
MO Center= -3.7D-01, 4.3D-03, 7.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.978832 1 Dy dxx 56 0.506416 1 Dy dxx
6 -0.457395 1 Dy s 9 -0.388210 1 Dy s
122 -0.343607 2 Cl s 107 -0.286831 1 Dy gxxzz
102 -0.284260 1 Dy gxxxx 105 -0.283164 1 Dy gxxyy
139 0.243720 2 Cl px 20 0.213662 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.320409D-01
MO Center= -1.4D+00, 8.0D-04, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.044172 1 Dy s 6 0.952447 1 Dy s
8 -0.566190 1 Dy s 1 -0.384196 1 Dy s
3 0.385671 1 Dy s 4 -0.381708 1 Dy s
55 -0.377703 1 Dy dzz 53 -0.366169 1 Dy dyy
114 0.305295 1 Dy gyyzz 2 -0.290236 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.773386D-01
MO Center= -2.6D-01, 1.4D-02, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.554140 1 Dy pz 28 0.510838 1 Dy pz
52 0.468622 1 Dy dxz 30 -0.345606 1 Dy py
27 -0.318586 1 Dy py 51 -0.292396 1 Dy dxy
22 -0.163331 1 Dy pz 58 0.156041 1 Dy dxz
141 -0.145090 2 Cl pz 138 -0.139797 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.766442D-01
MO Center= -2.6D-01, -1.4D-03, 3.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.556941 1 Dy py 27 0.507794 1 Dy py
51 0.465899 1 Dy dxy 31 0.347362 1 Dy pz
28 0.316716 1 Dy pz 52 0.290461 1 Dy dxz
21 -0.163451 1 Dy py 57 0.153662 1 Dy dxy
140 -0.143945 2 Cl py 137 -0.139417 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.097953D-01
MO Center= 1.4D+00, 1.1D-03, 2.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.164484 1 Dy px 10 1.113107 1 Dy s
122 -0.722401 2 Cl s 9 -0.623233 1 Dy s
129 -0.616301 2 Cl s 50 0.587705 1 Dy dxx
56 0.536439 1 Dy dxx 130 0.363034 2 Cl px
26 0.230512 1 Dy px 139 0.154964 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.966744D-02
MO Center= -1.9D+00, 8.1D-03, 9.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.369490 1 Dy s 10 -2.095554 1 Dy s
122 -0.676621 2 Cl s 53 -0.661625 1 Dy dyy
55 -0.659848 1 Dy dzz 29 0.645438 1 Dy px
114 0.504507 1 Dy gyyzz 6 0.476398 1 Dy s
50 -0.445192 1 Dy dxx 105 0.436701 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.172583D-02
MO Center= 2.1D+00, -5.3D-04, -5.6D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.361959 2 Cl pz 131 -0.820664 2 Cl py
52 -0.635556 1 Dy dxz 28 -0.502626 1 Dy pz
141 -0.464841 2 Cl pz 51 0.382845 1 Dy dxy
27 0.302955 1 Dy py 140 0.280071 2 Cl py
109 0.276260 1 Dy gxyyz 111 0.277105 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.153969D-02
MO Center= 2.1D+00, -3.4D-04, 4.3D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.363936 2 Cl py 132 0.821885 2 Cl pz
51 -0.632670 1 Dy dxy 27 -0.499506 1 Dy py
140 -0.465520 2 Cl py 52 -0.381332 1 Dy dxz
28 -0.300854 1 Dy pz 141 -0.280534 2 Cl pz
108 0.275736 1 Dy gxyyy 110 0.274904 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038233D-02
MO Center= 1.1D+00, 2.5D-03, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.015923 2 Cl s 29 -2.059235 1 Dy px
10 -1.815981 1 Dy s 122 -1.337508 2 Cl s
9 -0.837670 1 Dy s 139 -0.678862 2 Cl px
50 -0.411916 1 Dy dxx 55 0.342507 1 Dy dzz
53 0.338875 1 Dy dyy 114 -0.249661 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.413506D-02
MO Center= -8.8D-01, 1.5D-02, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.713647 1 Dy pz 31 -1.496078 1 Dy pz
27 -1.084985 1 Dy py 30 0.947212 1 Dy py
132 0.653403 2 Cl pz 99 -0.450367 1 Dy fyyz
101 -0.450327 1 Dy fzzz 25 0.440406 1 Dy pz
52 -0.433784 1 Dy dxz 94 -0.432387 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.366902D-02
MO Center= -8.8D-01, -1.0D-03, -4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.717187 1 Dy py 30 -1.495257 1 Dy py
28 1.086848 1 Dy pz 31 -0.946357 1 Dy pz
131 0.650575 2 Cl py 98 -0.452489 1 Dy fyyy
100 -0.452899 1 Dy fyzz 24 0.443509 1 Dy py
93 -0.433556 1 Dy fxxy 51 -0.430747 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-9.985862D-03
MO Center= 2.1D+00, -1.7D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.532141 2 Cl s 130 -2.721616 2 Cl px
122 -2.419219 2 Cl s 29 -1.527340 1 Dy px
10 -1.479518 1 Dy s 9 -1.457422 1 Dy s
59 -0.479281 1 Dy dyy 61 -0.479102 1 Dy dzz
121 0.456861 2 Cl s 151 0.426897 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.800880D-02
MO Center= 4.3D-01, 2.9D-03, 2.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.002674 1 Dy s 26 2.807480 1 Dy px
50 1.178542 1 Dy dxx 55 -1.145764 1 Dy dzz
53 -1.117387 1 Dy dyy 29 -1.063529 1 Dy px
139 1.016641 2 Cl px 122 -0.998544 2 Cl s
114 0.891876 1 Dy gyyzz 10 -0.692586 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.949498D-02
MO Center= -3.3D-01, 5.2D-03, -2.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.607028 1 Dy dyz 55 2.085445 1 Dy dzz
53 -1.993821 1 Dy dyy 106 -1.735757 1 Dy gxxyz
113 -1.727375 1 Dy gyyyz 115 -1.726486 1 Dy gyzzz
60 -1.379599 1 Dy dyz 116 -0.994563 1 Dy gzzzz
105 0.986001 1 Dy gxxyy 107 -0.976950 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.081184D-02
MO Center= -3.3D-01, 4.9D-03, -1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.089203 1 Dy dyz 106 -1.976728 1 Dy gxxyz
113 -1.957141 1 Dy gyyyz 115 -1.954872 1 Dy gyzzz
53 1.873508 1 Dy dyy 55 -1.758953 1 Dy dzz
60 -1.554877 1 Dy dyz 112 -0.890708 1 Dy gyyyy
107 0.884713 1 Dy gxxzz 105 -0.871116 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.067129D-01
MO Center= -1.1D-01, 5.2D-03, -5.6D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.783112 1 Dy dxz 51 -2.497856 1 Dy dxy
58 -2.394784 1 Dy dxz 104 -2.287082 1 Dy gxxxz
109 -2.263840 1 Dy gxyyz 111 -2.267210 1 Dy gxzzz
57 1.250300 1 Dy dxy 103 1.194383 1 Dy gxxxy
110 1.190296 1 Dy gxyzz 108 1.181153 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.068711D-01
MO Center= -1.1D-01, 4.7D-03, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.779989 1 Dy dxy 52 2.495129 1 Dy dxz
57 -2.394591 1 Dy dxy 103 -2.286339 1 Dy gxxxy
108 -2.265939 1 Dy gxyyy 110 -2.262676 1 Dy gxyzz
58 -1.250231 1 Dy dxz 104 -1.193442 1 Dy gxxxz
109 -1.189033 1 Dy gxyyz 111 -1.180326 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579369D-01
MO Center= -1.8D-01, 4.9D-03, -2.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.045969 2 Cl s 26 -4.429903 1 Dy px
56 -3.566372 1 Dy dxx 9 -3.201278 1 Dy s
122 3.214721 2 Cl s 29 -2.210006 1 Dy px
10 -2.117111 1 Dy s 130 -1.924037 2 Cl px
139 -1.878695 2 Cl px 53 -1.789224 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.436600D-01
MO Center= 1.8D+00, 5.3D-04, -1.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.760915 1 Dy s 59 -4.219575 1 Dy dyy
61 -4.218233 1 Dy dzz 56 -3.897314 1 Dy dxx
129 2.509805 2 Cl s 122 -2.326290 2 Cl s
130 -2.304940 2 Cl px 50 -2.032022 1 Dy dxx
53 -1.887323 1 Dy dyy 55 -1.891748 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.633122D-01
MO Center= 1.6D+00, -4.2D-04, -2.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.941378 2 Cl dyz 96 0.764247 1 Dy fxyz
54 0.567734 1 Dy dyz 153 0.531275 2 Cl dzz
151 -0.523892 2 Cl dyy 95 -0.427901 1 Dy fxyy
97 0.429315 1 Dy fxzz 53 -0.318664 1 Dy dyy
55 0.318215 1 Dy dzz 113 -0.308602 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.651800D-01
MO Center= 1.6D+00, -2.6D-04, 9.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.051164 2 Cl dyz 96 0.782655 1 Dy fxyz
54 0.638518 1 Dy dyz 151 0.481589 2 Cl dyy
153 -0.461776 2 Cl dzz 95 0.355005 1 Dy fxyy
97 -0.348685 1 Dy fxzz 113 -0.347274 1 Dy gyyyz
115 -0.347193 1 Dy gyzzz 60 -0.336163 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.671209D-01
MO Center= 1.2D+00, 6.7D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.730697 1 Dy s 122 1.661001 2 Cl s
56 -1.541703 1 Dy dxx 94 -1.173935 1 Dy fxxz
139 -1.051617 2 Cl px 150 0.962561 2 Cl dxz
59 -0.881548 1 Dy dyy 61 -0.854386 1 Dy dzz
52 -0.843697 1 Dy dxz 132 -0.796520 2 Cl pz
Vector 57 Occ=0.000000D+00 E= 2.678518D-01
MO Center= 1.6D+00, -2.0D-02, -5.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.307374 1 Dy fxxy 149 -1.076392 2 Cl dxy
51 0.956126 1 Dy dxy 131 0.901869 2 Cl py
140 -0.851381 2 Cl py 27 -0.647839 1 Dy py
108 -0.639367 1 Dy gxyyy 110 -0.639910 1 Dy gxyzz
24 -0.607129 1 Dy py 103 -0.513350 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.692016D-01
MO Center= 7.1D-02, -3.9D-02, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.120041 1 Dy s 122 3.400728 2 Cl s
56 -3.354335 1 Dy dxx 139 -2.143126 2 Cl px
59 -1.983343 1 Dy dyy 61 -1.991681 1 Dy dzz
8 -1.508634 1 Dy s 129 1.454473 2 Cl s
121 -1.092287 2 Cl s 26 -1.002299 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.259162D-01
MO Center= 1.7D+00, -6.7D-04, 1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.010694 2 Cl pz 132 -1.282097 2 Cl pz
140 -1.074586 2 Cl py 138 -0.892295 2 Cl pz
131 0.685021 2 Cl py 28 -0.475144 1 Dy pz
94 0.475163 1 Dy fxxz 137 0.476873 2 Cl py
52 -0.447509 1 Dy dxz 31 0.435861 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.262662D-01
MO Center= 1.7D+00, 1.3D-03, -4.0D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.009142 2 Cl py 131 -1.279428 2 Cl py
141 1.074332 2 Cl pz 137 -0.891256 2 Cl py
132 -0.684326 2 Cl pz 27 -0.480321 1 Dy py
93 0.479047 1 Dy fxxy 138 -0.476580 2 Cl pz
51 -0.441109 1 Dy dxy 30 0.436295 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.625251D-01
MO Center= 2.1D+00, -7.6D-04, 1.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.335484 2 Cl s 129 -4.651125 2 Cl s
121 -3.186911 2 Cl s 9 2.426738 1 Dy s
148 -2.296502 2 Cl dxx 151 -1.701581 2 Cl dyy
153 -1.701422 2 Cl dzz 10 1.322210 1 Dy s
26 1.278370 1 Dy px 139 1.113591 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.641312D-01
MO Center= -4.3D-01, 8.7D-03, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.802766 1 Dy pz 101 -2.973787 1 Dy fzzz
99 -2.957820 1 Dy fyyz 28 2.845494 1 Dy pz
94 -2.764998 1 Dy fxxz 24 -2.338311 1 Dy py
84 -2.003805 1 Dy fxxz 89 -1.984581 1 Dy fyyz
91 -1.983514 1 Dy fzzz 100 1.912236 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.648877D-01
MO Center= -4.3D-01, 3.0D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.806113 1 Dy py 98 -2.978582 1 Dy fyyy
100 -2.949599 1 Dy fyzz 27 2.846209 1 Dy py
93 -2.770539 1 Dy fxxy 25 2.338084 1 Dy pz
83 -2.006159 1 Dy fxxy 88 -1.985579 1 Dy fyyy
90 -1.988223 1 Dy fyzz 21 1.861485 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.812439D-01
MO Center= 4.4D-01, 3.3D-03, 1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.571586 2 Cl s 9 -8.231174 1 Dy s
26 -4.995273 1 Dy px 121 -3.561730 2 Cl s
23 -3.033588 1 Dy px 92 2.622684 1 Dy fxxx
139 -2.579260 2 Cl px 95 2.381627 1 Dy fxyy
97 2.389700 1 Dy fxzz 53 2.131104 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.899489D-01
MO Center= -4.1D-01, 4.5D-03, -2.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.403653 1 Dy fyzz 98 -0.848600 1 Dy fyyy
9 0.772860 1 Dy s 70 -0.583100 1 Dy fyzz
122 -0.455549 2 Cl s 90 -0.323235 1 Dy fyzz
26 0.313771 1 Dy px 99 0.214895 1 Dy fyyz
61 -0.209572 1 Dy dzz 59 -0.207870 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.939611D-01
MO Center= -4.1D-01, 5.3D-03, -6.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.463007 1 Dy fyyz 101 -0.800677 1 Dy fzzz
69 -0.600974 1 Dy fyyz 89 -0.304294 1 Dy fyyz
71 0.200800 1 Dy fzzz 79 -0.137201 1 Dy fyyz
91 0.115159 1 Dy fzzz 100 -0.100214 1 Dy fyzz
109 -0.061237 1 Dy gxyyz 81 0.048529 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.042795D-01
MO Center= -1.7D-01, 5.7D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.541033 1 Dy fxyz 95 -1.443227 1 Dy fxyy
97 1.435282 1 Dy fxzz 66 -0.549741 1 Dy fxyz
152 -0.371575 2 Cl dyz 65 0.311620 1 Dy fxyy
67 -0.311322 1 Dy fxzz 86 -0.250578 1 Dy fxyz
54 -0.220422 1 Dy dyz 153 -0.211929 2 Cl dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.757164 0.010000 0.000000 -0.000022 -0.000250 0.000641
2 Cl 3.634340 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 1551.5 date: Tue May 17 08:44:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Caching 1-el integrals
Total DFT energy = -1345.309481333323
One electron energy = -2493.200701754553
Coulomb energy = 1081.633476196225
Exchange-Corr. energy = -80.844076131406
Nuclear repulsion energy = 147.101820356411
Numeric. integr. density = 53.999999947045
Total iterative time = 17.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.259370D+00
MO Center= -4.1D-01, -5.1D-03, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721569 1 Dy s 4 -0.570793 1 Dy s
8 -0.477595 1 Dy s 3 0.268746 1 Dy s
6 0.241639 1 Dy s 9 -0.198639 1 Dy s
44 -0.170837 1 Dy dxx 47 -0.168446 1 Dy dyy
49 -0.168094 1 Dy dzz 7 -0.146368 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397669D+00
MO Center= -3.6D-01, -5.0D-03, -5.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.674670 1 Dy px 14 0.443666 1 Dy px
23 0.417124 1 Dy px 22 -0.284024 1 Dy pz
17 0.239918 1 Dy px 16 -0.193151 1 Dy pz
25 -0.168031 1 Dy pz 11 0.153856 1 Dy px
19 -0.109481 1 Dy pz 85 -0.073627 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392701D+00
MO Center= -4.0D-01, -5.9D-03, 7.6D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.660671 1 Dy py 15 0.449578 1 Dy py
24 0.392383 1 Dy py 22 0.259699 1 Dy pz
18 0.253743 1 Dy py 16 0.176740 1 Dy pz
12 0.155814 1 Dy py 25 0.154202 1 Dy pz
20 0.121195 1 Dy px 19 0.099795 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388905D+00
MO Center= -4.0D-01, -4.8D-03, -5.0D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.607553 1 Dy pz 16 0.413540 1 Dy pz
25 0.362098 1 Dy pz 21 -0.285145 1 Dy py
20 0.260949 1 Dy px 19 0.232395 1 Dy pz
15 -0.194087 1 Dy py 14 0.171700 1 Dy px
24 -0.169945 1 Dy py 23 0.162543 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.868213D-01
MO Center= 1.8D+00, -2.7D-04, -1.7D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720062 2 Cl s 120 -0.402971 2 Cl s
122 0.302670 2 Cl s 119 -0.223184 2 Cl s
20 -0.140272 1 Dy px 50 0.122785 1 Dy dxx
118 0.109120 2 Cl s 14 -0.091337 1 Dy px
23 -0.078792 1 Dy px 148 0.072268 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.742342D-01
MO Center= -4.0D-01, -5.2D-03, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.543042 1 Dy fyyz 79 0.702441 1 Dy fyyz
63 -0.683474 1 Dy fxxy 89 0.442488 1 Dy fyyz
71 -0.411891 1 Dy fzzz 73 -0.311056 1 Dy fxxy
64 -0.306792 1 Dy fxxz 65 -0.243915 1 Dy fxyy
68 0.229312 1 Dy fyyy 83 -0.195618 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.718496D-01
MO Center= -4.0D-01, -5.3D-03, 1.4D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.344435 1 Dy fyzz 67 0.677432 1 Dy fxzz
80 0.612288 1 Dy fyzz 68 -0.473373 1 Dy fyyy
65 0.426014 1 Dy fxyy 90 0.386299 1 Dy fyzz
62 -0.367795 1 Dy fxxx 66 -0.316152 1 Dy fxyz
77 0.309069 1 Dy fxzz 69 0.235041 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.691217D-01
MO Center= -4.0D-01, -5.9D-03, 7.8D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.503855 1 Dy fxyz 65 1.014169 1 Dy fxyy
64 0.786413 1 Dy fxxz 76 0.684862 1 Dy fxyz
63 -0.602333 1 Dy fxxy 75 0.461990 1 Dy fxyy
86 0.430867 1 Dy fxyz 67 -0.367901 1 Dy fxzz
74 0.358419 1 Dy fxxz 85 0.292334 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.627559D-01
MO Center= -4.0D-01, -4.9D-03, 2.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.142787 1 Dy fxxy 64 0.990392 1 Dy fxxz
70 -0.622658 1 Dy fyzz 73 0.521142 1 Dy fxxy
71 -0.469846 1 Dy fzzz 74 0.451619 1 Dy fxxz
69 0.418509 1 Dy fyyz 83 0.329439 1 Dy fxxy
66 -0.326631 1 Dy fxyz 84 0.285507 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.568483D-01
MO Center= -4.0D-01, -5.5D-03, -8.2D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.321475 1 Dy fxyz 64 -0.880224 1 Dy fxxz
63 0.854885 1 Dy fxxy 67 -0.701540 1 Dy fxzz
76 0.602919 1 Dy fxyz 69 0.520682 1 Dy fyyz
74 -0.401696 1 Dy fxxz 73 0.390142 1 Dy fxxy
86 0.381299 1 Dy fxyz 65 0.373102 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.487493D-01
MO Center= -3.9D-01, -4.5D-03, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.958760 1 Dy fxzz 70 -0.858840 1 Dy fyzz
64 -0.643555 1 Dy fxxz 65 0.645341 1 Dy fxyy
62 -0.534880 1 Dy fxxx 77 0.438484 1 Dy fxzz
80 -0.392131 1 Dy fyzz 74 -0.294232 1 Dy fxxz
75 0.295391 1 Dy fxyy 87 0.283076 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.261927D-01
MO Center= -4.0D-01, -5.3D-03, -7.7D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.766325 1 Dy fxyz 65 -1.046398 1 Dy fxyy
67 0.947717 1 Dy fxzz 76 0.808992 1 Dy fxyz
86 0.519890 1 Dy fxyz 75 -0.479349 1 Dy fxyy
77 0.433987 1 Dy fxzz 85 -0.308318 1 Dy fxyy
87 0.278591 1 Dy fxzz 64 0.203577 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.535918D-01
MO Center= 1.6D+00, -4.6D-04, -8.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512553 2 Cl px 50 -0.461365 1 Dy dxx
9 -0.342243 1 Dy s 123 -0.329906 2 Cl px
139 0.257489 2 Cl px 133 0.249128 2 Cl px
53 0.188717 1 Dy dyy 55 0.187343 1 Dy dzz
8 0.169822 1 Dy s 102 0.135797 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.249131D-01
MO Center= 1.7D+00, -7.3D-04, -1.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.417890 1 Dy dxz 138 0.419103 2 Cl pz
51 -0.344116 1 Dy dxy 137 -0.344964 2 Cl py
125 -0.256134 2 Cl pz 141 0.252621 2 Cl pz
124 0.210819 2 Cl py 140 -0.207880 2 Cl py
135 0.190291 2 Cl pz 109 -0.156190 1 Dy gxyyz
Vector 29 Occ=1.000000D+00 E=-5.247996D-01
MO Center= 1.7D+00, -2.6D-04, 1.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.417793 1 Dy dxy 137 0.419230 2 Cl py
52 0.343731 1 Dy dxz 138 0.345043 2 Cl pz
124 -0.256191 2 Cl py 140 0.252475 2 Cl py
125 -0.210860 2 Cl pz 141 0.207849 2 Cl pz
134 0.190342 2 Cl py 110 -0.156199 1 Dy gxyzz
Vector 30 Occ=1.000000D+00 E=-3.819296D-01
MO Center= -5.3D-01, -4.2D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.493582 1 Dy s 50 -0.596674 1 Dy dxx
8 -0.397717 1 Dy s 56 -0.369383 1 Dy dxx
53 0.342964 1 Dy dyy 55 0.319053 1 Dy dzz
114 -0.244630 1 Dy gyyzz 5 0.216681 1 Dy s
4 -0.165473 1 Dy s 102 0.163820 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.063158D-01
MO Center= -4.1D-01, -8.1D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.405935 1 Dy dyz 55 -0.640203 1 Dy dzz
53 0.635327 1 Dy dyy 60 0.459211 1 Dy dyz
106 -0.426986 1 Dy gxxyz 113 -0.401121 1 Dy gyyyz
115 -0.402888 1 Dy gyzzz 36 -0.291601 1 Dy dyz
59 0.211144 1 Dy dyy 61 -0.205481 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.019554D-01
MO Center= -4.1D-01, -5.0D-03, -3.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.272923 1 Dy dyz 53 -0.701962 1 Dy dyy
55 0.701584 1 Dy dzz 60 0.427208 1 Dy dyz
106 -0.388089 1 Dy gxxyz 113 -0.365009 1 Dy gyyyz
115 -0.364752 1 Dy gyzzz 36 -0.261702 1 Dy dyz
61 0.236430 1 Dy dzz 59 -0.234617 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.792523D-01
MO Center= -5.3D-01, -7.2D-03, 3.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.724677 1 Dy dxy 57 0.628787 1 Dy dxy
103 -0.501135 1 Dy gxxxy 108 -0.487788 1 Dy gxyyy
110 -0.488547 1 Dy gxyzz 52 0.378537 1 Dy dxz
33 -0.360360 1 Dy dxy 45 0.209386 1 Dy dxy
140 -0.206142 2 Cl py 27 -0.175961 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.790514D-01
MO Center= -5.3D-01, -1.3D-03, 2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.722307 1 Dy dxz 58 0.628186 1 Dy dxz
104 -0.499711 1 Dy gxxxz 109 -0.487662 1 Dy gxyyz
111 -0.487281 1 Dy gxzzz 51 -0.377710 1 Dy dxy
34 -0.359762 1 Dy dxz 46 0.208943 1 Dy dxz
141 -0.206094 2 Cl pz 28 -0.174289 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.578406D-01
MO Center= -1.2D+00, -6.3D-03, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.743984 1 Dy dxx 9 0.436535 1 Dy s
26 -0.337463 1 Dy px 56 0.322541 1 Dy dxx
55 -0.299043 1 Dy dzz 53 -0.291961 1 Dy dyy
122 -0.264549 2 Cl s 20 0.259047 1 Dy px
29 -0.215499 1 Dy px 139 0.213318 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.009009D-01
MO Center= -2.5D-01, -5.7D-03, -4.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.607623 1 Dy py 51 0.507284 1 Dy dxy
30 0.470428 1 Dy py 28 0.358406 1 Dy pz
52 0.299853 1 Dy dxz 31 0.277384 1 Dy pz
21 -0.187818 1 Dy py 140 -0.157227 2 Cl py
137 -0.142666 2 Cl py 103 -0.141558 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.003571D-01
MO Center= -2.5D-01, -6.2D-03, 5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.605733 1 Dy pz 52 0.503556 1 Dy dxz
31 0.473658 1 Dy pz 27 -0.357311 1 Dy py
51 -0.296424 1 Dy dxy 30 -0.279496 1 Dy py
22 -0.187328 1 Dy pz 141 -0.156336 2 Cl pz
138 -0.142355 2 Cl pz 104 -0.140575 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.197381D-01
MO Center= 1.3D+00, -1.3D-03, 5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.230083 1 Dy s 29 1.169126 1 Dy px
129 -0.752191 2 Cl s 122 -0.616577 2 Cl s
9 -0.546187 1 Dy s 50 0.527715 1 Dy dxx
56 0.451234 1 Dy dxx 26 0.341370 1 Dy px
130 0.299091 2 Cl px 139 0.188537 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.238718D-02
MO Center= -2.0D+00, -8.2D-03, 3.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.133551 1 Dy s 10 -1.880021 1 Dy s
29 0.754129 1 Dy px 122 -0.583138 2 Cl s
53 -0.374044 1 Dy dyy 55 -0.373102 1 Dy dzz
129 -0.331143 2 Cl s 59 -0.273726 1 Dy dyy
61 -0.274546 1 Dy dzz 139 0.247643 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.379122D-02
MO Center= 2.1D+00, 4.5D-03, -6.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.209171 2 Cl pz 131 -0.815519 2 Cl py
28 -0.659692 1 Dy pz 52 -0.563740 1 Dy dxz
27 0.445520 1 Dy py 141 -0.421860 2 Cl pz
51 0.380297 1 Dy dxy 140 0.284574 2 Cl py
109 0.246424 1 Dy gxyyz 111 0.246047 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.370215D-02
MO Center= 2.1D+00, -3.6D-03, -2.6D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.203136 2 Cl py 132 0.812051 2 Cl pz
27 -0.669637 1 Dy py 51 -0.559042 1 Dy dxy
28 -0.451370 1 Dy pz 140 -0.419548 2 Cl py
52 -0.377311 1 Dy dxz 141 -0.283135 2 Cl pz
108 0.243696 1 Dy gxyyy 110 0.244154 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.656755D-02
MO Center= 1.4D+00, 8.1D-04, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.767422 2 Cl s 29 -1.836192 1 Dy px
10 -1.634117 1 Dy s 122 -1.418346 2 Cl s
9 -0.866900 1 Dy s 139 -0.652591 2 Cl px
53 0.407819 1 Dy dyy 55 0.404966 1 Dy dzz
50 -0.395979 1 Dy dxx 114 -0.305148 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.721042D-02
MO Center= -9.0D-01, -2.4D-03, 2.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.567548 1 Dy py 30 -1.549349 1 Dy py
28 0.923287 1 Dy pz 31 -0.912927 1 Dy pz
131 0.839708 2 Cl py 51 -0.568362 1 Dy dxy
132 0.495246 2 Cl pz 93 -0.398329 1 Dy fxxy
140 -0.372611 2 Cl py 24 0.369129 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.700779D-02
MO Center= -9.0D-01, -1.3D-02, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.576047 1 Dy pz 31 -1.548996 1 Dy pz
27 -0.929001 1 Dy py 30 0.912621 1 Dy py
132 0.830961 2 Cl pz 52 -0.562953 1 Dy dxz
131 -0.489141 2 Cl py 94 -0.400444 1 Dy fxxz
25 0.372152 1 Dy pz 99 -0.372566 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.544032D-02
MO Center= 2.1D+00, 7.5D-05, -5.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.432163 2 Cl s 130 -2.644401 2 Cl px
122 -2.508638 2 Cl s 10 -1.659395 1 Dy s
29 -1.543229 1 Dy px 9 -1.047345 1 Dy s
121 0.477856 2 Cl s 59 -0.475393 1 Dy dyy
61 -0.475377 1 Dy dzz 151 0.444230 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.478462D-02
MO Center= -3.4D-01, -5.0D-03, -2.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.694721 1 Dy dyz 106 -1.772461 1 Dy gxxyz
113 -1.749440 1 Dy gyyyz 115 -1.750466 1 Dy gyzzz
53 1.724725 1 Dy dyy 55 -1.614676 1 Dy dzz
60 -1.544459 1 Dy dyz 107 0.813240 1 Dy gxxzz
112 -0.812073 1 Dy gyyyy 105 -0.788823 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.704119D-02
MO Center= -3.4D-01, -5.2D-03, 2.9D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.372603 1 Dy dyz 55 1.916028 1 Dy dzz
53 -1.836090 1 Dy dyy 106 -1.618771 1 Dy gxxyz
113 -1.597595 1 Dy gyyyz 115 -1.597653 1 Dy gyzzz
60 -1.392124 1 Dy dyz 105 0.909143 1 Dy gxxyy
116 -0.904162 1 Dy gzzzz 107 -0.891840 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.937768D-02
MO Center= 1.9D-01, -4.0D-03, 7.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.588839 1 Dy s 26 2.600112 1 Dy px
29 -1.284012 1 Dy px 50 1.174672 1 Dy dxx
55 -0.940611 1 Dy dzz 53 -0.895221 1 Dy dyy
139 0.827078 2 Cl px 122 -0.821456 2 Cl s
10 -0.713909 1 Dy s 114 0.709863 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.220098D-02
MO Center= -5.3D-02, -1.1D-03, 1.1D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.964043 1 Dy dxy 57 -2.656602 1 Dy dxy
103 -2.361099 1 Dy gxxxy 108 -2.346514 1 Dy gxyyy
110 -2.345374 1 Dy gxyzz 131 0.773006 2 Cl py
52 -0.686161 1 Dy dxz 30 -0.656791 1 Dy py
45 -0.597708 1 Dy dxy 140 0.368749 2 Cl py
Vector 50 Occ=0.000000D+00 E= 9.228302D-02
MO Center= -5.4D-02, -8.2D-03, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.966804 1 Dy dxz 58 -2.656674 1 Dy dxz
104 -2.362484 1 Dy gxxxz 109 -2.346841 1 Dy gxyyz
111 -2.347861 1 Dy gxzzz 132 0.772627 2 Cl pz
51 0.685376 1 Dy dxy 31 -0.656441 1 Dy pz
46 -0.598417 1 Dy dxz 141 0.368811 2 Cl pz
Vector 51 Occ=0.000000D+00 E= 1.382612D-01
MO Center= -1.9D-01, -4.9D-03, 5.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.522823 2 Cl s 9 -4.076961 1 Dy s
26 -4.096314 1 Dy px 122 2.965857 2 Cl s
56 -2.816628 1 Dy dxx 10 -2.209123 1 Dy s
29 -2.063038 1 Dy px 139 -1.819303 2 Cl px
53 -1.661601 1 Dy dyy 55 -1.666577 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.111002D-01
MO Center= 9.5D-02, -3.9D-03, -6.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.259699 1 Dy s 56 -5.175196 1 Dy dxx
129 4.157742 2 Cl s 59 -3.930566 1 Dy dyy
61 -3.930047 1 Dy dzz 26 -2.167843 1 Dy px
130 -2.050355 2 Cl px 8 -1.451323 1 Dy s
29 -1.128247 1 Dy px 53 -1.086625 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.496461D-01
MO Center= 1.5D+00, -1.4D-03, 5.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.410739 2 Cl s 9 -3.357400 1 Dy s
139 -2.912130 2 Cl px 130 1.595279 2 Cl px
53 1.532153 1 Dy dyy 55 1.529066 1 Dy dzz
121 -1.397467 2 Cl s 50 1.345009 1 Dy dxx
114 -1.219523 1 Dy gyyzz 92 -1.129878 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.563816D-01
MO Center= 1.4D+00, 8.4D-05, 1.3D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.440335 1 Dy fxxy 149 -1.138945 2 Cl dxy
51 0.953007 1 Dy dxy 131 0.797175 2 Cl py
140 -0.666303 2 Cl py 108 -0.641318 1 Dy gxyyy
110 -0.641453 1 Dy gxyzz 27 -0.630700 1 Dy py
24 -0.543996 1 Dy py 103 -0.528025 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.564260D-01
MO Center= 1.4D+00, -1.2D-03, -4.4D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.440297 1 Dy fxxz 150 -1.138745 2 Cl dxz
52 0.953337 1 Dy dxz 132 0.797966 2 Cl pz
141 -0.667581 2 Cl pz 109 -0.641912 1 Dy gxyyz
111 -0.641574 1 Dy gxzzz 28 -0.631559 1 Dy pz
25 -0.545119 1 Dy pz 104 -0.528146 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.607205D-01
MO Center= 1.6D+00, -1.0D-03, -4.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045601 2 Cl dyz 96 0.931524 1 Dy fxyz
54 0.514756 1 Dy dyz 151 0.466703 2 Cl dyy
153 -0.468280 2 Cl dzz 97 -0.417550 1 Dy fxzz
95 0.415463 1 Dy fxyy 60 -0.304974 1 Dy dyz
113 -0.279354 1 Dy gyyyz 115 -0.279226 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.611135D-01
MO Center= 1.6D+00, -1.3D-03, -6.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936668 2 Cl dyz 96 0.822310 1 Dy fxyz
151 -0.524054 2 Cl dyy 153 0.523447 2 Cl dzz
54 0.467521 1 Dy dyz 95 -0.460164 1 Dy fxyy
97 0.459346 1 Dy fxzz 60 -0.274336 1 Dy dyz
55 0.262219 1 Dy dzz 53 -0.260340 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205484D-01
MO Center= 1.8D+00, 1.7D-03, -2.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.884177 2 Cl pz 140 -1.381848 2 Cl py
132 -1.228354 2 Cl pz 131 0.900959 2 Cl py
138 -0.841754 2 Cl pz 137 0.617345 2 Cl py
52 -0.399308 1 Dy dxz 31 0.371396 1 Dy pz
51 0.292678 1 Dy dxy 94 0.288949 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206819D-01
MO Center= 1.8D+00, -1.4D-03, -3.7D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.884260 2 Cl py 141 1.381712 2 Cl pz
131 -1.228925 2 Cl py 132 -0.901064 2 Cl pz
137 -0.841892 2 Cl py 138 -0.617348 2 Cl pz
51 -0.401443 1 Dy dxy 30 0.370403 1 Dy py
52 -0.294507 1 Dy dxz 93 0.285212 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.602951D-01
MO Center= 2.1D+00, -8.3D-04, 4.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.015665 2 Cl s 129 -4.746441 2 Cl s
121 -3.076785 2 Cl s 9 2.381041 1 Dy s
148 -2.238939 2 Cl dxx 151 -1.638982 2 Cl dyy
153 -1.639212 2 Cl dzz 26 1.504299 1 Dy px
10 1.316442 1 Dy s 139 1.219444 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.375837D-01
MO Center= -4.4D-01, -7.0D-03, -7.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.691233 1 Dy py 98 -2.952268 1 Dy fyyy
100 -2.946919 1 Dy fyzz 27 2.912173 1 Dy py
93 -2.685133 1 Dy fxxy 25 2.235312 1 Dy pz
83 -1.970500 1 Dy fxxy 88 -1.951922 1 Dy fyyy
90 -1.952864 1 Dy fyzz 99 -1.888889 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.382863D-01
MO Center= -4.4D-01, -3.5D-03, -3.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.698465 1 Dy pz 101 -2.961060 1 Dy fzzz
99 -2.933810 1 Dy fyyz 28 2.911831 1 Dy pz
94 -2.689531 1 Dy fxxz 24 -2.238327 1 Dy py
84 -1.973085 1 Dy fxxz 89 -1.957224 1 Dy fyyz
91 -1.954281 1 Dy fzzz 22 1.830419 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.429053D-01
MO Center= -4.1D-01, -5.1D-03, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391607 1 Dy fyyz 101 -0.858782 1 Dy fzzz
69 -0.489564 1 Dy fyyz 89 -0.249535 1 Dy fyyz
100 -0.239748 1 Dy fyzz 24 0.173213 1 Dy py
71 0.162318 1 Dy fzzz 27 0.133565 1 Dy py
93 -0.129198 1 Dy fxxy 98 -0.103244 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.433935D-01
MO Center= -4.1D-01, -5.2D-03, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482190 1 Dy fyzz 98 -0.770777 1 Dy fyyy
70 -0.489830 1 Dy fyzz 90 -0.192440 1 Dy fyzz
68 0.164027 1 Dy fyyy 101 -0.106072 1 Dy fzzz
88 0.101866 1 Dy fyyy 25 0.090272 1 Dy pz
122 -0.074792 2 Cl s 110 -0.073571 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.701099D-01
MO Center= 4.3D-01, -3.8D-03, 2.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.745012 2 Cl s 9 -8.216602 1 Dy s
26 -4.971131 1 Dy px 121 -3.623892 2 Cl s
23 -2.929854 1 Dy px 92 2.590084 1 Dy fxxx
139 -2.556013 2 Cl px 97 2.347036 1 Dy fxzz
95 2.328855 1 Dy fxyy 53 2.121591 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.864855D-01
MO Center= -1.3D-01, -4.7D-03, -2.7D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830280 1 Dy fxyz 95 1.293503 1 Dy fxyy
97 -1.235014 1 Dy fxzz 66 -0.566171 1 Dy fxyz
152 -0.446841 2 Cl dyz 54 -0.267861 1 Dy dyz
67 0.253879 1 Dy fxzz 65 -0.251947 1 Dy fxyy
86 -0.227487 1 Dy fxyz 151 -0.220343 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.895235D-01
MO Center= -1.4D-01, -4.7D-03, -6.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.536060 1 Dy fxyz 97 1.426484 1 Dy fxzz
95 -1.412232 1 Dy fxyy 66 -0.514339 1 Dy fxyz
152 -0.395064 2 Cl dyz 65 0.288098 1 Dy fxyy
67 -0.287621 1 Dy fxzz 54 -0.237852 1 Dy dyz
153 -0.225866 2 Cl dzz 86 -0.215621 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.199117D-01
MO Center= 6.7D-01, -2.8D-03, 9.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.588734 1 Dy s 56 -5.852643 1 Dy dxx
59 -4.548392 1 Dy dyy 61 -4.547779 1 Dy dzz
53 -4.262233 1 Dy dyy 55 -4.266684 1 Dy dzz
95 3.774579 1 Dy fxyy 97 3.776999 1 Dy fxzz
26 -3.731427 1 Dy px 23 -3.414515 1 Dy px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.224389D+00
MO Center= -4.0D-01, -5.3D-03, -3.0D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731574 1 Dy s 4 -0.437928 1 Dy s
8 -0.410126 1 Dy s 9 -0.335117 1 Dy s
44 -0.191804 1 Dy dxx 47 -0.191706 1 Dy dyy
49 -0.191515 1 Dy dzz 1 0.176540 1 Dy s
50 0.160866 1 Dy dxx 7 -0.145980 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318966D+00
MO Center= -3.4D-01, -5.4D-03, 3.1D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.636908 1 Dy px 23 0.433947 1 Dy px
14 0.427729 1 Dy px 22 -0.269468 1 Dy pz
17 0.207058 1 Dy px 16 -0.184257 1 Dy pz
25 -0.172119 1 Dy pz 11 0.147498 1 Dy px
19 -0.092130 1 Dy pz 121 0.091776 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315524D+00
MO Center= -4.0D-01, -4.0D-03, -8.2D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.670499 1 Dy py 15 0.458623 1 Dy py
24 0.428826 1 Dy py 18 0.228850 1 Dy py
22 0.192324 1 Dy pz 12 0.158031 1 Dy py
16 0.131375 1 Dy pz 25 0.122637 1 Dy pz
19 0.065580 1 Dy pz 83 -0.050766 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.314334D+00
MO Center= -3.9D-01, -6.3D-03, 6.8D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.614764 1 Dy pz 16 0.421021 1 Dy pz
25 0.394471 1 Dy pz 20 0.262199 1 Dy px
19 0.209836 1 Dy pz 21 -0.195408 1 Dy py
23 0.179500 1 Dy px 14 0.176343 1 Dy px
13 0.145023 1 Dy pz 15 -0.133989 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.826931D-01
MO Center= 1.8D+00, -2.9D-04, -3.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717669 2 Cl s 120 -0.401435 2 Cl s
122 0.302172 2 Cl s 119 -0.222478 2 Cl s
20 -0.157271 1 Dy px 50 0.142498 1 Dy dxx
118 0.108743 2 Cl s 14 -0.105244 1 Dy px
23 -0.097379 1 Dy px 148 0.069721 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.252837D-01
MO Center= -2.8D-01, -4.4D-03, -2.8D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318268 1 Dy s 70 0.680924 1 Dy fyzz
1 -0.565406 1 Dy s 50 -0.520879 1 Dy dxx
3 0.474255 1 Dy s 53 -0.450982 1 Dy dyy
55 -0.452810 1 Dy dzz 105 0.437119 1 Dy gxxyy
107 0.437689 1 Dy gxxzz 65 -0.424245 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.956646D-01
MO Center= -4.0D-01, -5.0D-03, 3.9D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.753302 1 Dy fxyz 65 -0.984988 1 Dy fxyy
67 0.984150 1 Dy fxzz 76 0.816770 1 Dy fxyz
86 0.562969 1 Dy fxyz 75 -0.458563 1 Dy fxyy
77 0.458671 1 Dy fxzz 85 -0.316138 1 Dy fxyy
87 0.316112 1 Dy fxzz 96 0.230488 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.477633D-01
MO Center= 1.4D+00, -3.2D-03, 7.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484770 2 Cl px 9 -0.339615 1 Dy s
50 -0.340768 1 Dy dxx 65 0.315373 1 Dy fxyy
70 -0.315026 1 Dy fyzz 123 -0.311009 2 Cl px
67 0.295312 1 Dy fxzz 139 0.249522 2 Cl px
133 0.234139 2 Cl px 53 0.218263 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.250092D-01
MO Center= 1.7D+00, -3.4D-03, 5.9D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.498449 2 Cl py 51 0.433820 1 Dy dxy
124 -0.304920 2 Cl py 140 0.302818 2 Cl py
134 0.226745 2 Cl py 138 -0.220831 2 Cl pz
52 -0.192863 1 Dy dxz 110 -0.165569 1 Dy gxyzz
108 -0.164384 1 Dy gxyyy 125 0.135089 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.248935D-01
MO Center= 1.7D+00, 9.5D-04, 1.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.498246 2 Cl pz 52 0.433569 1 Dy dxz
125 -0.304785 2 Cl pz 141 0.302688 2 Cl pz
135 0.226654 2 Cl pz 137 0.221392 2 Cl py
51 0.191789 1 Dy dxy 109 -0.165734 1 Dy gxyyz
111 -0.164139 1 Dy gxzzz 124 -0.135432 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.644493D-01
MO Center= -3.9D-01, 3.3D-04, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.981251 1 Dy fyzz 6 -0.734385 1 Dy s
80 0.478078 1 Dy fyzz 64 0.442583 1 Dy fxxz
55 0.427243 1 Dy dzz 53 0.422478 1 Dy dyy
114 -0.349901 1 Dy gyyzz 90 0.346161 1 Dy fyzz
9 0.344004 1 Dy s 1 0.320570 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.478746D-01
MO Center= -4.1D-01, -5.2D-03, 8.5D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.904179 1 Dy fxyy 70 0.719065 1 Dy fyzz
67 0.694005 1 Dy fxzz 62 -0.531825 1 Dy fxxx
75 0.439114 1 Dy fxyy 64 0.356553 1 Dy fxxz
80 0.348944 1 Dy fyzz 77 0.336482 1 Dy fxzz
85 0.314497 1 Dy fxyy 72 -0.256024 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.462446D-01
MO Center= -4.0D-01, -6.1D-03, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.289869 1 Dy fyyz 63 -0.910447 1 Dy fxxy
79 0.627886 1 Dy fyyz 89 0.457866 1 Dy fyyz
73 -0.442887 1 Dy fxxy 71 -0.396420 1 Dy fzzz
83 -0.325038 1 Dy fxxy 68 0.254870 1 Dy fyyy
99 0.251068 1 Dy fyyz 66 0.249577 1 Dy fxyz
Vector 28 Occ=0.000000D+00 E=-3.275941D-01
MO Center= -4.1D-01, -9.9D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.331790 1 Dy fxyz 64 0.825353 1 Dy fxxz
67 -0.741576 1 Dy fxzz 76 0.652732 1 Dy fxyz
65 0.572834 1 Dy fxyy 69 -0.551278 1 Dy fyyz
86 0.477759 1 Dy fxyz 74 0.402529 1 Dy fxxz
63 -0.362711 1 Dy fxxy 77 -0.362574 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.130705D-01
MO Center= -4.3D-01, 4.8D-03, -4.1D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005867 1 Dy fxxz 63 0.828239 1 Dy fxxy
70 -0.603729 1 Dy fyzz 66 -0.574614 1 Dy fxyz
74 0.493142 1 Dy fxxz 71 -0.474962 1 Dy fzzz
69 0.418042 1 Dy fyyz 73 0.406098 1 Dy fxxy
84 0.366049 1 Dy fxxz 83 0.301004 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.060376D-01
MO Center= -4.3D-01, -9.6D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.162528 1 Dy fxyz 63 0.921628 1 Dy fxxy
69 0.645436 1 Dy fyyz 64 -0.605280 1 Dy fxxz
67 -0.573970 1 Dy fxzz 76 0.573080 1 Dy fxyz
73 0.452802 1 Dy fxxy 86 0.422502 1 Dy fxyz
65 0.405325 1 Dy fxyy 83 0.337001 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.648578D-01
MO Center= -4.0D-01, -8.0D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.169496 1 Dy dyz 53 -0.646578 1 Dy dyy
55 0.647396 1 Dy dzz 60 0.467525 1 Dy dyz
113 -0.317892 1 Dy gyyyz 115 -0.317089 1 Dy gyzzz
106 -0.301698 1 Dy gxxyz 59 -0.258100 1 Dy dyy
61 0.259090 1 Dy dzz 36 -0.244867 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.625098D-01
MO Center= -3.9D-01, -7.0D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.284915 1 Dy dyz 53 0.585337 1 Dy dyy
55 -0.578687 1 Dy dzz 60 0.524240 1 Dy dyz
113 -0.347572 1 Dy gyyyz 115 -0.343385 1 Dy gyzzz
106 -0.341519 1 Dy gxxyz 36 -0.268535 1 Dy dyz
59 0.239752 1 Dy dyy 61 -0.235101 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.542548D-01
MO Center= -5.1D-01, -3.5D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.529125 1 Dy dxz 51 -0.778851 1 Dy dxy
58 0.636161 1 Dy dxz 104 -0.433866 1 Dy gxxxz
111 -0.431692 1 Dy gxzzz 109 -0.427393 1 Dy gxyyz
57 -0.324011 1 Dy dxy 34 -0.305848 1 Dy dxz
110 0.227220 1 Dy gxyzz 103 0.221308 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.538888D-01
MO Center= -5.1D-01, -1.2D-03, -3.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.525579 1 Dy dxy 52 0.775535 1 Dy dxz
57 0.633967 1 Dy dxy 103 -0.432199 1 Dy gxxxy
108 -0.429962 1 Dy gxyyy 110 -0.426118 1 Dy gxyzz
58 0.322262 1 Dy dxz 33 -0.305955 1 Dy dxy
109 -0.227498 1 Dy gxyyz 104 -0.219383 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.388020D-01
MO Center= -3.7D-01, -6.3D-03, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.979019 1 Dy dxx 56 0.506440 1 Dy dxx
6 -0.457897 1 Dy s 9 -0.388858 1 Dy s
122 -0.343524 2 Cl s 107 -0.287025 1 Dy gxxzz
102 -0.284344 1 Dy gxxxx 105 -0.283276 1 Dy gxxyy
139 0.243689 2 Cl px 20 0.213590 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.320436D-01
MO Center= -1.4D+00, -1.5D-02, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.043986 1 Dy s 6 0.952130 1 Dy s
8 -0.566070 1 Dy s 1 -0.384063 1 Dy s
3 0.385545 1 Dy s 4 -0.381590 1 Dy s
55 -0.377807 1 Dy dzz 53 -0.366092 1 Dy dyy
114 0.305270 1 Dy gyyzz 2 -0.290137 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.773372D-01
MO Center= -2.6D-01, 4.1D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.555395 1 Dy pz 28 0.511988 1 Dy pz
52 0.469664 1 Dy dxz 30 -0.343587 1 Dy py
27 -0.316727 1 Dy py 51 -0.290696 1 Dy dxy
22 -0.163694 1 Dy pz 58 0.156396 1 Dy dxz
141 -0.145418 2 Cl pz 138 -0.140113 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.766443D-01
MO Center= -2.6D-01, -1.1D-02, 3.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.558202 1 Dy py 27 0.508941 1 Dy py
51 0.466963 1 Dy dxy 31 0.345334 1 Dy pz
28 0.314869 1 Dy pz 52 0.288755 1 Dy dxz
21 -0.163824 1 Dy py 57 0.154012 1 Dy dxy
140 -0.144275 2 Cl py 137 -0.139733 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.097949D-01
MO Center= 1.4D+00, -1.1D-03, 2.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.164463 1 Dy px 10 1.113177 1 Dy s
122 -0.722374 2 Cl s 9 -0.623335 1 Dy s
129 -0.616291 2 Cl s 50 0.587699 1 Dy dxx
56 0.536439 1 Dy dxx 130 0.363030 2 Cl px
26 0.230503 1 Dy px 139 0.154951 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.966713D-02
MO Center= -1.9D+00, -9.3D-03, 9.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.369508 1 Dy s 10 -2.095498 1 Dy s
122 -0.676571 2 Cl s 53 -0.661619 1 Dy dyy
55 -0.659837 1 Dy dzz 29 0.645493 1 Dy px
114 0.504504 1 Dy gyyzz 6 0.476381 1 Dy s
50 -0.445176 1 Dy dxx 105 0.436697 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.172611D-02
MO Center= 2.1D+00, 3.9D-04, -3.2D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.365665 2 Cl pz 131 -0.814465 2 Cl py
52 -0.637275 1 Dy dxz 28 -0.504000 1 Dy pz
141 -0.466104 2 Cl pz 51 0.379994 1 Dy dxy
27 0.300697 1 Dy py 109 0.277014 1 Dy gxyyz
111 0.277853 1 Dy gxzzz 140 0.277966 2 Cl py
Vector 42 Occ=0.000000D+00 E=-4.153943D-02
MO Center= 2.1D+00, 5.7D-04, -6.7D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.367660 2 Cl py 132 0.815685 2 Cl pz
51 -0.634395 1 Dy dxy 27 -0.500855 1 Dy py
140 -0.466788 2 Cl py 52 -0.378455 1 Dy dxz
28 -0.298588 1 Dy pz 141 -0.278417 2 Cl pz
108 0.276484 1 Dy gxyyy 110 0.275661 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038211D-02
MO Center= 1.1D+00, -1.1D-03, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.015934 2 Cl s 29 -2.059241 1 Dy px
10 -1.815974 1 Dy s 122 -1.337509 2 Cl s
9 -0.837693 1 Dy s 139 -0.678862 2 Cl px
50 -0.411909 1 Dy dxx 55 0.342546 1 Dy dzz
53 0.338842 1 Dy dyy 114 -0.249663 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.413363D-02
MO Center= -8.8D-01, 2.4D-03, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.718408 1 Dy pz 31 -1.500233 1 Dy pz
27 -1.077443 1 Dy py 30 0.940707 1 Dy py
132 0.655221 2 Cl pz 99 -0.451633 1 Dy fyyz
101 -0.451576 1 Dy fzzz 25 0.441633 1 Dy pz
52 -0.434988 1 Dy dxz 94 -0.433593 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.366920D-02
MO Center= -8.8D-01, -1.4D-02, -4.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.721958 1 Dy py 30 -1.499362 1 Dy py
28 1.079276 1 Dy pz 31 -0.939771 1 Dy pz
131 0.652480 2 Cl py 98 -0.453757 1 Dy fyyy
100 -0.454142 1 Dy fyzz 24 0.444743 1 Dy py
93 -0.434753 1 Dy fxxy 51 -0.431947 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-9.985608D-03
MO Center= 2.1D+00, -9.7D-04, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.532158 2 Cl s 130 -2.721615 2 Cl px
122 -2.419222 2 Cl s 29 -1.527332 1 Dy px
10 -1.479572 1 Dy s 9 -1.457370 1 Dy s
59 -0.479289 1 Dy dyy 61 -0.479085 1 Dy dzz
121 0.456861 2 Cl s 151 0.426897 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.800993D-02
MO Center= 4.3D-01, -4.1D-03, 2.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.002967 1 Dy s 26 2.807749 1 Dy px
50 1.178660 1 Dy dxx 55 -1.150323 1 Dy dzz
53 -1.113075 1 Dy dyy 29 -1.063647 1 Dy px
139 1.016752 2 Cl px 122 -0.998666 2 Cl s
114 0.891969 1 Dy gyyzz 10 -0.692669 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.949616D-02
MO Center= -3.3D-01, -5.1D-03, -2.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.614255 1 Dy dyz 55 2.080039 1 Dy dzz
53 -1.993538 1 Dy dyy 106 -1.739257 1 Dy gxxyz
113 -1.730838 1 Dy gyyyz 115 -1.729934 1 Dy gyzzz
60 -1.382318 1 Dy dyz 116 -0.992190 1 Dy gzzzz
105 0.984372 1 Dy gxxyy 107 -0.975826 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.081233D-02
MO Center= -3.3D-01, -5.4D-03, -1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.083489 1 Dy dyz 106 -1.973974 1 Dy gxxyz
113 -1.954410 1 Dy gyyyz 115 -1.952132 1 Dy gyzzz
53 1.876501 1 Dy dyy 55 -1.762460 1 Dy dzz
60 -1.552706 1 Dy dyz 112 -0.892159 1 Dy gyyyy
107 0.886260 1 Dy gxxzz 105 -0.872703 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.067138D-01
MO Center= -1.1D-01, -4.0D-03, -1.1D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.788556 1 Dy dxz 51 -2.487362 1 Dy dxy
58 -2.397499 1 Dy dxz 104 -2.289685 1 Dy gxxxz
109 -2.266437 1 Dy gxyyz 111 -2.269787 1 Dy gxzzz
57 1.245075 1 Dy dxy 103 1.189368 1 Dy gxxxy
110 1.185321 1 Dy gxyzz 108 1.176175 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.068715D-01
MO Center= -1.1D-01, -4.4D-03, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.785613 1 Dy dxy 52 2.484493 1 Dy dxz
57 -2.397386 1 Dy dxy 103 -2.289033 1 Dy gxxxy
108 -2.268598 1 Dy gxyyy 110 -2.265369 1 Dy gxyzz
58 -1.244949 1 Dy dxz 104 -1.188349 1 Dy gxxxz
109 -1.183999 1 Dy gxyyz 111 -1.175280 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579386D-01
MO Center= -1.8D-01, -4.7D-03, -2.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.045967 2 Cl s 26 -4.429944 1 Dy px
56 -3.566407 1 Dy dxx 9 -3.201328 1 Dy s
122 3.214799 2 Cl s 29 -2.210006 1 Dy px
10 -2.117085 1 Dy s 130 -1.924009 2 Cl px
139 -1.878742 2 Cl px 53 -1.789320 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.436592D-01
MO Center= 1.8D+00, 1.2D-05, -1.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.761029 1 Dy s 59 -4.219707 1 Dy dyy
61 -4.218292 1 Dy dzz 56 -3.897510 1 Dy dxx
129 2.509953 2 Cl s 122 -2.326066 2 Cl s
130 -2.304945 2 Cl px 50 -2.031998 1 Dy dxx
53 -1.887179 1 Dy dyy 55 -1.891801 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.633127D-01
MO Center= 1.6D+00, -2.3D-03, -2.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.941039 2 Cl dyz 96 0.764568 1 Dy fxyz
54 0.567845 1 Dy dyz 153 0.531882 2 Cl dzz
151 -0.523265 2 Cl dyy 97 0.429658 1 Dy fxzz
95 -0.427367 1 Dy fxyy 53 -0.319092 1 Dy dyy
55 0.317687 1 Dy dzz 113 -0.308689 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.651802D-01
MO Center= 1.6D+00, -1.7D-03, 9.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.050120 2 Cl dyz 96 0.783415 1 Dy fxyz
54 0.638726 1 Dy dyz 151 0.481540 2 Cl dyy
153 -0.462996 2 Cl dzz 95 0.353992 1 Dy fxyy
97 -0.349323 1 Dy fxzz 113 -0.347448 1 Dy gyyyz
115 -0.347369 1 Dy gyzzz 60 -0.336275 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.671111D-01
MO Center= 1.2D+00, 6.6D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.732040 1 Dy s 122 1.662819 2 Cl s
56 -1.542591 1 Dy dxx 94 -1.169148 1 Dy fxxz
139 -1.051588 2 Cl px 150 0.957380 2 Cl dxz
59 -0.882288 1 Dy dyy 61 -0.855875 1 Dy dzz
52 -0.840132 1 Dy dxz 132 -0.792742 2 Cl pz
Vector 57 Occ=0.000000D+00 E= 2.678568D-01
MO Center= 1.6D+00, -1.8D-02, -4.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.300973 1 Dy fxxy 149 -1.071459 2 Cl dxy
51 0.951409 1 Dy dxy 131 0.897437 2 Cl py
140 -0.846924 2 Cl py 27 -0.644508 1 Dy py
108 -0.636195 1 Dy gxyyy 110 -0.636867 1 Dy gxyzz
24 -0.604304 1 Dy py 103 -0.510862 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.692051D-01
MO Center= 7.1D-02, -5.3D-02, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.119798 1 Dy s 122 3.401063 2 Cl s
56 -3.354502 1 Dy dxx 139 -2.143801 2 Cl px
59 -1.982834 1 Dy dyy 61 -1.991772 1 Dy dzz
8 -1.508718 1 Dy s 129 1.454248 2 Cl s
121 -1.092418 2 Cl s 26 -1.002526 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.259134D-01
MO Center= 1.7D+00, -1.8D-03, 1.5D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.015952 2 Cl pz 132 -1.285478 2 Cl pz
140 -1.064845 2 Cl py 138 -0.894631 2 Cl pz
131 0.678801 2 Cl py 28 -0.476324 1 Dy pz
94 0.476312 1 Dy fxxz 137 0.472545 2 Cl py
52 -0.448745 1 Dy dxz 31 0.436997 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.262680D-01
MO Center= 1.7D+00, 2.0D-04, -3.6D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.014322 2 Cl py 131 -1.282718 2 Cl py
141 1.064509 2 Cl pz 137 -0.893555 2 Cl py
132 -0.678062 2 Cl pz 27 -0.481589 1 Dy py
93 0.480325 1 Dy fxxy 138 -0.472222 2 Cl pz
51 -0.442241 1 Dy dxy 30 0.437417 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.625253D-01
MO Center= 2.1D+00, -2.2D-04, 1.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.335500 2 Cl s 129 -4.651124 2 Cl s
121 -3.186918 2 Cl s 9 2.426747 1 Dy s
148 -2.296506 2 Cl dxx 151 -1.701587 2 Cl dyy
153 -1.701422 2 Cl dzz 10 1.322212 1 Dy s
26 1.278361 1 Dy px 139 1.113590 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.641333D-01
MO Center= -4.3D-01, -2.0D-03, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.815476 1 Dy pz 101 -2.983805 1 Dy fzzz
99 -2.967501 1 Dy fyyz 28 2.855002 1 Dy pz
94 -2.774202 1 Dy fxxz 24 -2.317788 1 Dy py
84 -2.010503 1 Dy fxxz 89 -1.991255 1 Dy fyyz
91 -1.990131 1 Dy fzzz 100 1.896318 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.648877D-01
MO Center= -4.3D-01, -7.7D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.818710 1 Dy py 98 -2.988130 1 Dy fyyy
100 -2.960302 1 Dy fyzz 27 2.855500 1 Dy py
93 -2.779624 1 Dy fxxy 25 2.317302 1 Dy pz
83 -2.012803 1 Dy fxxy 88 -1.992176 1 Dy fyyy
90 -1.994695 1 Dy fyzz 21 1.867640 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.812446D-01
MO Center= 4.4D-01, -3.5D-03, 1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.571608 2 Cl s 9 -8.231268 1 Dy s
26 -4.995390 1 Dy px 121 -3.561734 2 Cl s
23 -3.033706 1 Dy px 92 2.622771 1 Dy fxxx
139 -2.579264 2 Cl px 95 2.382106 1 Dy fxyy
97 2.389429 1 Dy fxzz 53 2.131116 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.899435D-01
MO Center= -4.1D-01, -6.3D-03, -3.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.401760 1 Dy fyzz 98 -0.849506 1 Dy fyyy
9 0.772350 1 Dy s 70 -0.582953 1 Dy fyzz
122 -0.454778 2 Cl s 90 -0.323927 1 Dy fyzz
26 0.313084 1 Dy px 99 0.218082 1 Dy fyyz
61 -0.209639 1 Dy dzz 97 -0.209866 1 Dy fxzz
Vector 66 Occ=0.000000D+00 E= 4.939630D-01
MO Center= -4.1D-01, -5.4D-03, -4.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.462926 1 Dy fyyz 101 -0.800598 1 Dy fzzz
69 -0.600927 1 Dy fyyz 89 -0.304251 1 Dy fyyz
71 0.200805 1 Dy fzzz 79 -0.137182 1 Dy fyyz
91 0.115185 1 Dy fzzz 100 -0.104907 1 Dy fyzz
109 -0.061295 1 Dy gxyyz 81 0.048539 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.042922D-01
MO Center= -1.7D-01, -3.6D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.537802 1 Dy fxyz 95 -1.444921 1 Dy fxyy
97 1.435293 1 Dy fxzz 66 -0.549010 1 Dy fxyz
152 -0.370997 2 Cl dyz 65 0.311795 1 Dy fxyy
67 -0.311605 1 Dy fxzz 86 -0.250248 1 Dy fxyz
54 -0.220143 1 Dy dyz 153 -0.211765 2 Cl dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.757164 -0.010000 0.000000 -0.000016 -0.000285 0.000639
2 Cl 3.634340 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 1579.9 date: Tue May 17 08:44:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Caching 1-el integrals
Total DFT energy = -1345.309481396329
One electron energy = -2493.200767061762
Coulomb energy = 1081.633544852401
Exchange-Corr. energy = -80.844079543379
Nuclear repulsion energy = 147.101820356411
Numeric. integr. density = 53.999999951166
Total iterative time = 17.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.259369D+00
MO Center= -4.1D-01, 1.6D-04, 4.9D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721570 1 Dy s 4 -0.570793 1 Dy s
8 -0.477594 1 Dy s 3 0.268746 1 Dy s
6 0.241639 1 Dy s 9 -0.198642 1 Dy s
44 -0.170835 1 Dy dxx 47 -0.168448 1 Dy dyy
49 -0.168094 1 Dy dzz 7 -0.146368 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397680D+00
MO Center= -3.6D-01, 2.1D-04, 4.7D-03, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.674116 1 Dy px 14 0.443287 1 Dy px
23 0.416798 1 Dy px 22 -0.285276 1 Dy pz
17 0.239705 1 Dy px 16 -0.193969 1 Dy pz
25 -0.168811 1 Dy pz 11 0.153725 1 Dy px
19 -0.109922 1 Dy pz 85 -0.073588 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392692D+00
MO Center= -4.0D-01, -6.0D-04, 6.0D-03, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.661345 1 Dy py 15 0.450043 1 Dy py
24 0.392779 1 Dy py 22 0.257089 1 Dy pz
18 0.254008 1 Dy py 16 0.174972 1 Dy pz
12 0.155976 1 Dy py 25 0.152647 1 Dy pz
20 0.123045 1 Dy px 19 0.098803 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388899D+00
MO Center= -4.0D-01, 5.1D-04, 4.8D-03, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.608075 1 Dy pz 16 0.413910 1 Dy pz
25 0.362395 1 Dy pz 21 -0.283501 1 Dy py
20 0.261513 1 Dy px 19 0.232613 1 Dy pz
15 -0.192954 1 Dy py 14 0.172087 1 Dy px
24 -0.168982 1 Dy py 23 0.162875 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.868181D-01
MO Center= 1.8D+00, 4.0D-05, 1.4D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720061 2 Cl s 120 -0.402971 2 Cl s
122 0.302671 2 Cl s 119 -0.223184 2 Cl s
20 -0.140270 1 Dy px 50 0.122787 1 Dy dxx
118 0.109120 2 Cl s 14 -0.091336 1 Dy px
23 -0.078790 1 Dy px 148 0.072266 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.742303D-01
MO Center= -4.0D-01, 6.2D-05, 5.5D-03, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.542989 1 Dy fyyz 79 0.702417 1 Dy fyyz
63 -0.683780 1 Dy fxxy 89 0.442474 1 Dy fyyz
71 -0.411885 1 Dy fzzz 73 -0.311196 1 Dy fxxy
64 -0.306754 1 Dy fxxz 65 -0.243024 1 Dy fxyy
68 0.229504 1 Dy fyyy 83 -0.195706 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.718478D-01
MO Center= -4.0D-01, -1.4D-05, 5.4D-03, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.344367 1 Dy fyzz 67 0.677590 1 Dy fxzz
80 0.612256 1 Dy fyzz 68 -0.473277 1 Dy fyyy
65 0.426249 1 Dy fxyy 90 0.386272 1 Dy fyzz
62 -0.367926 1 Dy fxxx 66 -0.314561 1 Dy fxyz
77 0.309141 1 Dy fxzz 69 0.235183 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.691195D-01
MO Center= -4.0D-01, -6.0D-04, 6.1D-03, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.503849 1 Dy fxyz 65 1.014448 1 Dy fxyy
64 0.786870 1 Dy fxxz 76 0.684858 1 Dy fxyz
63 -0.600937 1 Dy fxxy 75 0.462117 1 Dy fxyy
86 0.430864 1 Dy fxyz 67 -0.368820 1 Dy fxzz
74 0.358625 1 Dy fxxz 85 0.292418 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.627553D-01
MO Center= -4.0D-01, 4.3D-04, 5.5D-03, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.143008 1 Dy fxxy 64 0.990229 1 Dy fxxz
70 -0.621973 1 Dy fyzz 73 0.521243 1 Dy fxxy
71 -0.469902 1 Dy fzzz 74 0.451544 1 Dy fxxz
69 0.418839 1 Dy fyyz 83 0.329503 1 Dy fxxy
66 -0.327763 1 Dy fxyz 84 0.285459 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.568518D-01
MO Center= -4.0D-01, -1.9D-04, 4.5D-03, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.321858 1 Dy fxyz 64 -0.880663 1 Dy fxxz
63 0.855113 1 Dy fxxy 67 -0.700896 1 Dy fxzz
76 0.603092 1 Dy fxyz 69 0.520238 1 Dy fyyz
74 -0.401895 1 Dy fxxz 73 0.390246 1 Dy fxxy
86 0.381411 1 Dy fxyz 65 0.372408 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.487532D-01
MO Center= -3.9D-01, 7.2D-04, 3.9D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.959020 1 Dy fxzz 70 -0.859521 1 Dy fyzz
64 -0.642322 1 Dy fxxz 65 0.645267 1 Dy fxyy
62 -0.534942 1 Dy fxxx 77 0.438601 1 Dy fxzz
80 -0.392443 1 Dy fyzz 75 0.295356 1 Dy fxyy
74 -0.293672 1 Dy fxxz 87 0.283142 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.261915D-01
MO Center= -4.0D-01, -1.9D-07, 5.2D-03, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.766093 1 Dy fxyz 65 -1.046585 1 Dy fxyy
67 0.947590 1 Dy fxzz 76 0.808884 1 Dy fxyz
86 0.519819 1 Dy fxyz 75 -0.479436 1 Dy fxyy
77 0.433929 1 Dy fxzz 85 -0.308369 1 Dy fxyy
87 0.278558 1 Dy fxzz 64 0.204507 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.535891D-01
MO Center= 1.6D+00, 1.8D-04, -1.8D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512549 2 Cl px 50 -0.461373 1 Dy dxx
9 -0.342251 1 Dy s 123 -0.329904 2 Cl px
139 0.257487 2 Cl px 133 0.249127 2 Cl px
53 0.188726 1 Dy dyy 55 0.187347 1 Dy dzz
8 0.169822 1 Dy s 102 0.135800 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.249116D-01
MO Center= 1.7D+00, -2.3D-04, 3.3D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.413761 1 Dy dxz 138 0.414943 2 Cl pz
51 -0.349088 1 Dy dxy 137 -0.349953 2 Cl py
125 -0.253591 2 Cl pz 141 0.250116 2 Cl pz
124 0.213867 2 Cl py 140 -0.210885 2 Cl py
135 0.188402 2 Cl pz 134 -0.158890 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.247959D-01
MO Center= 1.7D+00, 2.5D-04, 6.6D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.413658 1 Dy dxy 137 0.415075 2 Cl py
52 0.348687 1 Dy dxz 138 0.350035 2 Cl pz
124 -0.253652 2 Cl py 140 0.249972 2 Cl py
125 -0.213911 2 Cl pz 141 0.210859 2 Cl pz
134 0.188455 2 Cl py 135 0.158929 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.819311D-01
MO Center= -5.3D-01, 1.3D-03, -2.8D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.493559 1 Dy s 50 -0.596649 1 Dy dxx
8 -0.397708 1 Dy s 56 -0.369371 1 Dy dxx
53 0.342909 1 Dy dyy 55 0.319076 1 Dy dzz
114 -0.244617 1 Dy gyyzz 5 0.216677 1 Dy s
4 -0.165471 1 Dy s 102 0.163813 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.063098D-01
MO Center= -4.1D-01, -2.7D-03, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.407001 1 Dy dyz 55 -0.639736 1 Dy dzz
53 0.634812 1 Dy dyy 60 0.459575 1 Dy dyz
106 -0.427315 1 Dy gxxyz 113 -0.401426 1 Dy gyyyz
115 -0.403193 1 Dy gyzzz 36 -0.291820 1 Dy dyz
59 0.210983 1 Dy dyy 61 -0.205329 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.019544D-01
MO Center= -4.1D-01, 3.6D-04, 4.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.271613 1 Dy dyz 53 -0.702572 1 Dy dyy
55 0.702108 1 Dy dzz 60 0.426770 1 Dy dyz
106 -0.387681 1 Dy gxxyz 113 -0.364638 1 Dy gyyyz
115 -0.364376 1 Dy gyzzz 36 -0.261432 1 Dy dyz
61 0.236618 1 Dy dzz 59 -0.234810 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.792525D-01
MO Center= -5.3D-01, -4.2D-03, 4.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.739740 1 Dy dxy 57 0.634258 1 Dy dxy
103 -0.505484 1 Dy gxxxy 108 -0.492110 1 Dy gxyyy
110 -0.492630 1 Dy gxyzz 33 -0.363510 1 Dy dxy
52 0.302600 1 Dy dxz 45 0.211221 1 Dy dxy
140 -0.207928 2 Cl py 27 -0.177420 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.790450D-01
MO Center= -5.3D-01, 6.5D-03, 3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.737348 1 Dy dxz 58 0.633713 1 Dy dxz
104 -0.504103 1 Dy gxxxz 109 -0.491744 1 Dy gxyyz
111 -0.491584 1 Dy gxzzz 34 -0.362903 1 Dy dxz
51 -0.301820 1 Dy dxy 46 0.210764 1 Dy dxz
141 -0.207858 2 Cl pz 28 -0.175909 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.578453D-01
MO Center= -1.2D+00, 1.2D-03, -2.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.744136 1 Dy dxx 9 0.436591 1 Dy s
26 -0.337482 1 Dy px 56 0.322590 1 Dy dxx
55 -0.299162 1 Dy dzz 53 -0.291986 1 Dy dyy
122 -0.264548 2 Cl s 20 0.259065 1 Dy px
29 -0.215497 1 Dy px 139 0.213306 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.008989D-01
MO Center= -2.5D-01, -6.4D-04, 5.6D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.608614 1 Dy py 51 0.508108 1 Dy dxy
30 0.471211 1 Dy py 28 0.356710 1 Dy pz
52 0.298500 1 Dy dxz 31 0.276068 1 Dy pz
21 -0.188126 1 Dy py 140 -0.157481 2 Cl py
137 -0.142899 2 Cl py 103 -0.141788 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.003558D-01
MO Center= -2.5D-01, -1.2D-03, 1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.606723 1 Dy pz 52 0.504400 1 Dy dxz
31 0.474436 1 Dy pz 27 -0.355619 1 Dy py
51 -0.294984 1 Dy dxy 30 -0.278190 1 Dy py
22 -0.187633 1 Dy pz 141 -0.156594 2 Cl pz
138 -0.142587 2 Cl pz 104 -0.140812 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.197387D-01
MO Center= 1.3D+00, 1.1D-04, 7.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.230058 1 Dy s 29 1.169153 1 Dy px
129 -0.752223 2 Cl s 122 -0.616557 2 Cl s
9 -0.546119 1 Dy s 50 0.527717 1 Dy dxx
56 0.451226 1 Dy dxx 26 0.341378 1 Dy px
130 0.299086 2 Cl px 139 0.188538 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.238727D-02
MO Center= -2.0D+00, 5.8D-04, 1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.133550 1 Dy s 10 -1.880035 1 Dy s
29 0.754117 1 Dy px 122 -0.583114 2 Cl s
53 -0.374041 1 Dy dyy 55 -0.373101 1 Dy dzz
129 -0.331146 2 Cl s 59 -0.273724 1 Dy dyy
61 -0.274543 1 Dy dzz 139 0.247639 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.379062D-02
MO Center= 2.1D+00, 4.2D-03, -6.9D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.201661 2 Cl pz 131 -0.826555 2 Cl py
28 -0.655513 1 Dy pz 52 -0.560296 1 Dy dxz
27 0.451624 1 Dy py 141 -0.419257 2 Cl pz
51 0.385383 1 Dy dxy 140 0.288417 2 Cl py
109 0.244926 1 Dy gxyyz 111 0.244541 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.370074D-02
MO Center= 2.1D+00, -3.8D-03, -2.9D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.195595 2 Cl py 132 0.823142 2 Cl pz
27 -0.665514 1 Dy py 51 -0.555559 1 Dy dxy
28 -0.457436 1 Dy pz 140 -0.416926 2 Cl py
52 -0.382487 1 Dy dxz 141 -0.287007 2 Cl pz
108 0.242172 1 Dy gxyyy 110 0.242639 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.656739D-02
MO Center= 1.4D+00, 1.9D-03, -7.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.767380 2 Cl s 29 -1.836117 1 Dy px
10 -1.634094 1 Dy s 122 -1.418381 2 Cl s
9 -0.866892 1 Dy s 139 -0.652586 2 Cl px
53 0.407820 1 Dy dyy 55 0.404970 1 Dy dzz
50 -0.395973 1 Dy dxx 114 -0.305150 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.720957D-02
MO Center= -9.0D-01, 4.1D-03, 8.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.571289 1 Dy py 30 -1.552990 1 Dy py
28 0.916946 1 Dy pz 31 -0.906674 1 Dy pz
131 0.841668 2 Cl py 51 -0.569672 1 Dy dxy
132 0.491921 2 Cl pz 93 -0.399277 1 Dy fxxy
140 -0.373477 2 Cl py 24 0.370013 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.700721D-02
MO Center= -9.0D-01, -7.0D-03, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.579776 1 Dy pz 31 -1.552610 1 Dy pz
27 -0.922687 1 Dy py 30 0.906420 1 Dy py
132 0.832936 2 Cl pz 52 -0.564232 1 Dy dxz
131 -0.485735 2 Cl py 94 -0.401389 1 Dy fxxz
25 0.373030 1 Dy pz 99 -0.373440 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.543961D-02
MO Center= 2.1D+00, -3.0D-04, -9.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.432167 2 Cl s 130 -2.644405 2 Cl px
122 -2.508656 2 Cl s 10 -1.659400 1 Dy s
29 -1.543237 1 Dy px 9 -1.047321 1 Dy s
121 0.477861 2 Cl s 59 -0.475400 1 Dy dyy
61 -0.475380 1 Dy dzz 151 0.444234 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.478823D-02
MO Center= -3.4D-01, 1.4D-04, 3.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.698104 1 Dy dyz 106 -1.774090 1 Dy gxxyz
113 -1.751043 1 Dy gyyyz 115 -1.752069 1 Dy gyzzz
53 1.723087 1 Dy dyy 55 -1.612715 1 Dy dzz
60 -1.545837 1 Dy dyz 107 0.812412 1 Dy gxxzz
112 -0.811283 1 Dy gyyyy 105 -0.787927 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.704188D-02
MO Center= -3.4D-01, 2.3D-06, 5.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.368565 1 Dy dyz 55 1.918123 1 Dy dzz
53 -1.837470 1 Dy dyy 106 -1.616827 1 Dy gxxyz
113 -1.595684 1 Dy gyyyz 115 -1.595740 1 Dy gyzzz
60 -1.390445 1 Dy dyz 105 0.910049 1 Dy gxxyy
116 -0.905122 1 Dy gzzzz 107 -0.892609 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.937701D-02
MO Center= 1.9D-01, -1.4D-04, 1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.588707 1 Dy s 26 2.599986 1 Dy px
29 -1.283999 1 Dy px 50 1.174604 1 Dy dxx
55 -0.939859 1 Dy dzz 53 -0.895881 1 Dy dyy
139 0.827011 2 Cl px 122 -0.821363 2 Cl s
10 -0.713925 1 Dy s 114 0.709822 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.219791D-02
MO Center= -5.3D-02, 3.9D-03, 5.5D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.940105 1 Dy dxy 57 -2.643764 1 Dy dxy
103 -2.349715 1 Dy gxxxy 108 -2.335239 1 Dy gxyyy
110 -2.333960 1 Dy gxyzz 52 -0.842394 1 Dy dxz
131 0.769283 2 Cl py 30 -0.653606 1 Dy py
45 -0.594828 1 Dy dxy 58 0.450523 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.228924D-02
MO Center= -5.4D-02, -4.0D-03, -7.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.942777 1 Dy dxz 58 -2.643898 1 Dy dxz
104 -2.351066 1 Dy gxxxz 109 -2.335395 1 Dy gxyyz
111 -2.336531 1 Dy gxzzz 51 0.841503 1 Dy dxy
132 0.768835 2 Cl pz 31 -0.653273 1 Dy pz
46 -0.595533 1 Dy dxz 57 -0.450430 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.382598D-01
MO Center= -1.9D-01, -1.7D-04, 9.9D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.522842 2 Cl s 9 -4.077015 1 Dy s
26 -4.096355 1 Dy px 122 2.965862 2 Cl s
56 -2.816662 1 Dy dxx 10 -2.209122 1 Dy s
29 -2.063040 1 Dy px 139 -1.819321 2 Cl px
53 -1.661602 1 Dy dyy 55 -1.666616 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.111011D-01
MO Center= 9.5D-02, 2.5D-04, 4.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.259736 1 Dy s 56 -5.175203 1 Dy dxx
129 4.157741 2 Cl s 59 -3.930565 1 Dy dyy
61 -3.930067 1 Dy dzz 26 -2.167831 1 Dy px
130 -2.050352 2 Cl px 8 -1.451322 1 Dy s
29 -1.128251 1 Dy px 53 -1.086635 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.496472D-01
MO Center= 1.5D+00, -5.2D-04, 6.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.410727 2 Cl s 9 -3.357397 1 Dy s
139 -2.912136 2 Cl px 130 1.595309 2 Cl px
53 1.532183 1 Dy dyy 55 1.529020 1 Dy dzz
121 -1.397461 2 Cl s 50 1.345036 1 Dy dxx
114 -1.219510 1 Dy gyyzz 92 -1.129838 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.563822D-01
MO Center= 1.4D+00, 1.3D-03, 1.2D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.436447 1 Dy fxxy 149 -1.135852 2 Cl dxy
51 0.950419 1 Dy dxy 131 0.794988 2 Cl py
140 -0.664465 2 Cl py 108 -0.639566 1 Dy gxyyy
110 -0.639742 1 Dy gxyzz 27 -0.629010 1 Dy py
24 -0.542556 1 Dy py 103 -0.526600 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.564300D-01
MO Center= 1.4D+00, -1.9D-04, -3.2D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.436227 1 Dy fxxz 150 -1.135684 2 Cl dxz
52 0.950628 1 Dy dxz 132 0.795845 2 Cl pz
141 -0.665879 2 Cl pz 109 -0.640107 1 Dy gxyyz
111 -0.639744 1 Dy gxzzz 28 -0.629822 1 Dy pz
25 -0.543568 1 Dy pz 104 -0.526647 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.607228D-01
MO Center= 1.6D+00, -1.9D-04, 4.4D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045730 2 Cl dyz 96 0.931585 1 Dy fxyz
54 0.514805 1 Dy dyz 151 0.466648 2 Cl dyy
153 -0.468221 2 Cl dzz 97 -0.417517 1 Dy fxzz
95 0.415390 1 Dy fxyy 60 -0.305001 1 Dy dyz
113 -0.279381 1 Dy gyyyz 115 -0.279250 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.611159D-01
MO Center= 1.6D+00, -4.3D-04, 2.7D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936563 2 Cl dyz 96 0.822189 1 Dy fxyz
151 -0.524179 2 Cl dyy 153 0.523469 2 Cl dzz
54 0.467438 1 Dy dyz 95 -0.460269 1 Dy fxyy
97 0.459282 1 Dy fxzz 60 -0.274291 1 Dy dyz
55 0.262406 1 Dy dzz 53 -0.260194 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205492D-01
MO Center= 1.8D+00, 2.0D-03, -1.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.871669 2 Cl pz 140 -1.398745 2 Cl py
132 -1.220190 2 Cl pz 131 0.911986 2 Cl py
138 -0.836168 2 Cl pz 137 0.624894 2 Cl py
52 -0.396634 1 Dy dxz 31 0.368943 1 Dy pz
51 0.296274 1 Dy dxy 94 0.287047 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206840D-01
MO Center= 1.8D+00, -1.2D-03, -1.5D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.871764 2 Cl py 141 1.398576 2 Cl pz
131 -1.220776 2 Cl py 132 -0.912055 2 Cl pz
137 -0.836311 2 Cl py 138 -0.624884 2 Cl pz
51 -0.398793 1 Dy dxy 30 0.367943 1 Dy py
52 -0.298123 1 Dy dxz 93 0.283306 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.602971D-01
MO Center= 2.1D+00, -1.1D-03, 4.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.015647 2 Cl s 129 -4.746439 2 Cl s
121 -3.076779 2 Cl s 9 2.381021 1 Dy s
148 -2.238934 2 Cl dxx 151 -1.638981 2 Cl dyy
153 -1.639212 2 Cl dzz 26 1.504304 1 Dy px
10 1.316437 1 Dy s 139 1.219462 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.375862D-01
MO Center= -4.4D-01, -1.6D-03, 4.6D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.697860 1 Dy py 98 -2.957514 1 Dy fyyy
100 -2.952363 1 Dy fyzz 27 2.917424 1 Dy py
93 -2.689958 1 Dy fxxy 25 2.224449 1 Dy pz
83 -1.974033 1 Dy fxxy 88 -1.955431 1 Dy fyyy
90 -1.956352 1 Dy fyzz 99 -1.880318 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.382881D-01
MO Center= -4.4D-01, 1.9D-03, 2.1D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.705124 1 Dy pz 101 -2.966264 1 Dy fzzz
99 -2.939484 1 Dy fyyz 28 2.917167 1 Dy pz
94 -2.694402 1 Dy fxxz 24 -2.227354 1 Dy py
84 -1.976634 1 Dy fxxz 89 -1.960711 1 Dy fyyz
91 -1.957812 1 Dy fzzz 22 1.833710 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.429085D-01
MO Center= -4.1D-01, 1.8D-04, 4.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391548 1 Dy fyyz 101 -0.858939 1 Dy fzzz
69 -0.489578 1 Dy fyyz 89 -0.249617 1 Dy fyyz
100 -0.238900 1 Dy fyzz 24 0.173217 1 Dy py
71 0.162325 1 Dy fzzz 27 0.133566 1 Dy py
93 -0.129256 1 Dy fxxy 98 -0.103513 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.433963D-01
MO Center= -4.1D-01, 7.1D-05, 5.0D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482013 1 Dy fyzz 98 -0.771035 1 Dy fyyy
70 -0.489847 1 Dy fyzz 90 -0.192611 1 Dy fyzz
68 0.164028 1 Dy fyyy 101 -0.106162 1 Dy fzzz
88 0.101704 1 Dy fyyy 25 0.090745 1 Dy pz
122 -0.074771 2 Cl s 110 -0.073540 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.701094D-01
MO Center= 4.3D-01, -4.3D-04, 5.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.745007 2 Cl s 9 -8.216490 1 Dy s
26 -4.971221 1 Dy px 121 -3.623889 2 Cl s
23 -2.929973 1 Dy px 92 2.590171 1 Dy fxxx
139 -2.555993 2 Cl px 97 2.347194 1 Dy fxzz
95 2.328914 1 Dy fxyy 53 2.121586 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.864883D-01
MO Center= -1.3D-01, 2.6D-05, 4.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830634 1 Dy fxyz 95 1.293408 1 Dy fxyy
97 -1.234877 1 Dy fxzz 66 -0.566249 1 Dy fxyz
152 -0.446878 2 Cl dyz 54 -0.267885 1 Dy dyz
67 0.253848 1 Dy fxzz 65 -0.251923 1 Dy fxyy
86 -0.227529 1 Dy fxyz 151 -0.220330 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.895270D-01
MO Center= -1.4D-01, -1.8D-05, 4.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535757 1 Dy fxyz 97 1.426595 1 Dy fxzz
95 -1.412494 1 Dy fxyy 66 -0.514274 1 Dy fxyz
152 -0.395003 2 Cl dyz 65 0.288147 1 Dy fxyy
67 -0.287654 1 Dy fxzz 54 -0.237849 1 Dy dyz
153 -0.225905 2 Cl dzz 86 -0.215588 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.199101D-01
MO Center= 6.7D-01, 1.8D-05, 3.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.588570 1 Dy s 56 -5.852606 1 Dy dxx
59 -4.548336 1 Dy dyy 61 -4.547752 1 Dy dzz
53 -4.262218 1 Dy dyy 55 -4.266612 1 Dy dzz
95 3.774606 1 Dy fxyy 97 3.776910 1 Dy fxzz
26 -3.731444 1 Dy px 23 -3.414504 1 Dy px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.224387D+00
MO Center= -4.0D-01, 2.0D-05, 5.3D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731574 1 Dy s 4 -0.437928 1 Dy s
8 -0.410126 1 Dy s 9 -0.335117 1 Dy s
44 -0.191804 1 Dy dxx 47 -0.191706 1 Dy dyy
49 -0.191515 1 Dy dzz 1 0.176540 1 Dy s
50 0.160865 1 Dy dxx 7 -0.145980 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318970D+00
MO Center= -3.4D-01, -2.3D-04, 5.5D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.636498 1 Dy px 23 0.433681 1 Dy px
14 0.427444 1 Dy px 22 -0.270699 1 Dy pz
17 0.206914 1 Dy px 16 -0.185074 1 Dy pz
25 -0.172948 1 Dy pz 11 0.147400 1 Dy px
19 -0.092521 1 Dy pz 121 0.091794 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315520D+00
MO Center= -4.0D-01, 1.3D-03, 4.5D-03, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.672001 1 Dy py 15 0.459655 1 Dy py
24 0.429790 1 Dy py 18 0.229366 1 Dy py
22 0.186858 1 Dy pz 12 0.158386 1 Dy py
16 0.127635 1 Dy pz 25 0.119129 1 Dy pz
19 0.063716 1 Dy pz 83 -0.050875 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.314327D+00
MO Center= -3.9D-01, -1.1D-03, 5.9D-03, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.615908 1 Dy pz 16 0.421813 1 Dy pz
25 0.395182 1 Dy pz 20 0.263106 1 Dy px
19 0.210238 1 Dy pz 21 -0.190515 1 Dy py
23 0.180088 1 Dy px 14 0.176968 1 Dy px
13 0.145296 1 Dy pz 15 -0.130633 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.826916D-01
MO Center= 1.8D+00, 6.9D-05, -6.7D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717668 2 Cl s 120 -0.401435 2 Cl s
122 0.302172 2 Cl s 119 -0.222478 2 Cl s
20 -0.157271 1 Dy px 50 0.142502 1 Dy dxx
118 0.108743 2 Cl s 14 -0.105244 1 Dy px
23 -0.097378 1 Dy px 148 0.069721 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.252943D-01
MO Center= -2.8D-01, 6.0D-04, 2.2D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318213 1 Dy s 70 0.680975 1 Dy fyzz
1 -0.565384 1 Dy s 50 -0.520866 1 Dy dxx
3 0.474235 1 Dy s 53 -0.450950 1 Dy dyy
55 -0.452794 1 Dy dzz 105 0.437100 1 Dy gxxyy
107 0.437667 1 Dy gxxzz 65 -0.424228 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.956710D-01
MO Center= -4.0D-01, 2.6D-04, 5.7D-03, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.753184 1 Dy fxyz 65 -0.985103 1 Dy fxyy
67 0.984064 1 Dy fxzz 76 0.816712 1 Dy fxyz
86 0.562927 1 Dy fxyz 75 -0.458612 1 Dy fxyy
77 0.458627 1 Dy fxzz 85 -0.316173 1 Dy fxyy
87 0.316081 1 Dy fxzz 96 0.230460 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.477507D-01
MO Center= 1.4D+00, -1.9D-03, 8.3D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484725 2 Cl px 9 -0.339681 1 Dy s
50 -0.340720 1 Dy dxx 65 0.315559 1 Dy fxyy
70 -0.315355 1 Dy fyzz 123 -0.310980 2 Cl px
67 0.295330 1 Dy fxzz 139 0.249499 2 Cl px
133 0.234118 2 Cl px 53 0.218362 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.250099D-01
MO Center= 1.7D+00, -2.9D-03, 1.0D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.498729 2 Cl py 51 0.433961 1 Dy dxy
124 -0.305092 2 Cl py 140 0.302987 2 Cl py
134 0.226873 2 Cl py 138 -0.220238 2 Cl pz
52 -0.192460 1 Dy dxz 110 -0.165621 1 Dy gxyzz
108 -0.164443 1 Dy gxyyy 125 0.134725 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.248886D-01
MO Center= 1.7D+00, 1.5D-03, 2.4D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.498446 2 Cl pz 52 0.433871 1 Dy dxz
125 -0.304907 2 Cl pz 141 0.302812 2 Cl pz
135 0.226744 2 Cl pz 137 0.220795 2 Cl py
51 0.191402 1 Dy dxy 109 -0.165842 1 Dy gxyyz
111 -0.164248 1 Dy gxzzz 124 -0.135066 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.644563D-01
MO Center= -3.9D-01, 5.5D-03, -1.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.981031 1 Dy fyzz 6 -0.734376 1 Dy s
80 0.477975 1 Dy fyzz 64 0.443080 1 Dy fxxz
55 0.427225 1 Dy dzz 53 0.422405 1 Dy dyy
114 -0.349863 1 Dy gyyzz 90 0.346092 1 Dy fyzz
9 0.344092 1 Dy s 1 0.320567 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.478583D-01
MO Center= -4.1D-01, -3.0D-04, 1.4D-02, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.904772 1 Dy fxyy 70 0.720390 1 Dy fyzz
67 0.693822 1 Dy fxzz 62 -0.531959 1 Dy fxxx
75 0.439403 1 Dy fxyy 64 0.355976 1 Dy fxxz
80 0.349568 1 Dy fyzz 77 0.336401 1 Dy fxzz
85 0.314696 1 Dy fxyy 72 -0.256093 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.462648D-01
MO Center= -4.0D-01, -5.1D-04, 7.1D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.290279 1 Dy fyyz 63 -0.910808 1 Dy fxxy
79 0.628065 1 Dy fyyz 89 0.457984 1 Dy fyyz
73 -0.443048 1 Dy fxxy 71 -0.395188 1 Dy fzzz
83 -0.325158 1 Dy fxxy 68 0.257616 1 Dy fyyy
99 0.251107 1 Dy fyyz 66 0.249732 1 Dy fxyz
Vector 28 Occ=0.000000D+00 E=-3.275719D-01
MO Center= -4.1D-01, -4.6D-03, 1.9D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.330639 1 Dy fxyz 64 0.825744 1 Dy fxxz
67 -0.741739 1 Dy fxzz 76 0.652170 1 Dy fxyz
65 0.572983 1 Dy fxyy 69 -0.552549 1 Dy fyyz
86 0.477343 1 Dy fxyz 74 0.402726 1 Dy fxxz
63 -0.361486 1 Dy fxxy 77 -0.362666 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.130704D-01
MO Center= -4.3D-01, 1.0D-02, 4.9D-03, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005327 1 Dy fxxz 63 0.827726 1 Dy fxxy
70 -0.603886 1 Dy fyzz 66 -0.575626 1 Dy fxyz
74 0.492873 1 Dy fxxz 71 -0.475114 1 Dy fzzz
69 0.419040 1 Dy fyyz 73 0.405836 1 Dy fxxy
84 0.365851 1 Dy fxxz 83 0.300817 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.060408D-01
MO Center= -4.3D-01, -4.3D-03, -1.6D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.162991 1 Dy fxyz 63 0.922298 1 Dy fxxy
69 0.644534 1 Dy fyyz 64 -0.605052 1 Dy fxxz
67 -0.573760 1 Dy fxzz 76 0.573331 1 Dy fxyz
73 0.453146 1 Dy fxxy 86 0.422689 1 Dy fxyz
65 0.405041 1 Dy fxyy 83 0.337238 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.648533D-01
MO Center= -4.0D-01, -2.7D-03, 3.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.168931 1 Dy dyz 53 -0.646772 1 Dy dyy
55 0.648059 1 Dy dzz 60 0.467302 1 Dy dyz
113 -0.317737 1 Dy gyyyz 115 -0.316951 1 Dy gyzzz
106 -0.301553 1 Dy gxxyz 59 -0.258183 1 Dy dyy
61 0.259368 1 Dy dzz 36 -0.244744 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.625073D-01
MO Center= -3.9D-01, -1.8D-03, 2.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.285908 1 Dy dyz 53 0.584937 1 Dy dyy
55 -0.578246 1 Dy dzz 60 0.524652 1 Dy dyz
113 -0.347839 1 Dy gyyyz 115 -0.343651 1 Dy gyzzz
106 -0.341790 1 Dy gxxyz 36 -0.268743 1 Dy dyz
59 0.239595 1 Dy dyy 61 -0.234924 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.542559D-01
MO Center= -5.1D-01, 2.1D-03, -1.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.527191 1 Dy dxz 51 -0.783090 1 Dy dxy
58 0.635349 1 Dy dxz 104 -0.433318 1 Dy gxxxz
111 -0.431155 1 Dy gxzzz 109 -0.426815 1 Dy gxyyz
57 -0.325789 1 Dy dxy 34 -0.305462 1 Dy dxz
110 0.228403 1 Dy gxyzz 103 0.222505 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.538898D-01
MO Center= -5.1D-01, 4.1D-03, -2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.523601 1 Dy dxy 52 0.780026 1 Dy dxz
57 0.633140 1 Dy dxy 103 -0.431637 1 Dy gxxxy
108 -0.429413 1 Dy gxyyy 110 -0.425531 1 Dy gxyzz
58 0.324131 1 Dy dxz 33 -0.305561 1 Dy dxy
109 -0.228751 1 Dy gxyyz 104 -0.220648 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.388023D-01
MO Center= -3.7D-01, -1.0D-03, 1.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.979103 1 Dy dxx 56 0.506471 1 Dy dxx
6 -0.458064 1 Dy s 9 -0.389092 1 Dy s
122 -0.343533 2 Cl s 107 -0.287040 1 Dy gxxzz
102 -0.284379 1 Dy gxxxx 105 -0.283367 1 Dy gxxyy
139 0.243676 2 Cl px 20 0.213562 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.320415D-01
MO Center= -1.4D+00, -7.1D-03, 3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.043863 1 Dy s 6 0.952035 1 Dy s
8 -0.566018 1 Dy s 1 -0.384023 1 Dy s
3 0.385503 1 Dy s 4 -0.381547 1 Dy s
55 -0.377734 1 Dy dzz 53 -0.366151 1 Dy dyy
114 0.305249 1 Dy gyyzz 2 -0.290107 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.773370D-01
MO Center= -2.6D-01, 9.1D-03, -9.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.554187 1 Dy pz 28 0.510878 1 Dy pz
52 0.468654 1 Dy dxz 30 -0.345528 1 Dy py
27 -0.318513 1 Dy py 51 -0.292335 1 Dy dxy
22 -0.163336 1 Dy pz 58 0.156071 1 Dy dxz
141 -0.145102 2 Cl pz 138 -0.139810 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.766422D-01
MO Center= -2.6D-01, -6.3D-03, 8.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.557001 1 Dy py 27 0.507831 1 Dy py
51 0.465951 1 Dy dxy 31 0.347285 1 Dy pz
28 0.316640 1 Dy pz 52 0.290393 1 Dy dxz
21 -0.163468 1 Dy py 57 0.153678 1 Dy dxy
140 -0.143959 2 Cl py 137 -0.139430 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.097937D-01
MO Center= 1.4D+00, 3.2D-05, 1.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.164447 1 Dy px 10 1.113275 1 Dy s
122 -0.722346 2 Cl s 9 -0.623462 1 Dy s
129 -0.616294 2 Cl s 50 0.587690 1 Dy dxx
56 0.536442 1 Dy dxx 130 0.363025 2 Cl px
26 0.230496 1 Dy px 139 0.154938 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.966592D-02
MO Center= -1.9D+00, -5.6D-04, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.369536 1 Dy s 10 -2.095420 1 Dy s
122 -0.676504 2 Cl s 53 -0.661635 1 Dy dyy
55 -0.659832 1 Dy dzz 29 0.645563 1 Dy px
114 0.504506 1 Dy gyyzz 6 0.476392 1 Dy s
50 -0.445183 1 Dy dxx 105 0.436709 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.172564D-02
MO Center= 2.1D+00, -8.4D-05, -4.9D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.362427 2 Cl pz 131 -0.819853 2 Cl py
52 -0.635786 1 Dy dxz 28 -0.502825 1 Dy pz
141 -0.465008 2 Cl pz 51 0.382490 1 Dy dxy
27 0.302677 1 Dy py 140 0.279801 2 Cl py
109 0.276361 1 Dy gxyyz 111 0.277205 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.153839D-02
MO Center= 2.1D+00, 1.2D-04, -4.6D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.364433 2 Cl py 132 0.821077 2 Cl pz
51 -0.632903 1 Dy dxy 27 -0.499671 1 Dy py
140 -0.465691 2 Cl py 52 -0.380961 1 Dy dxz
28 -0.300558 1 Dy pz 141 -0.280262 2 Cl pz
108 0.275837 1 Dy gxyyy 110 0.275004 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038124D-02
MO Center= 1.1D+00, 7.0D-04, -2.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.015986 2 Cl s 29 -2.059255 1 Dy px
10 -1.815980 1 Dy s 122 -1.337548 2 Cl s
9 -0.837731 1 Dy s 139 -0.678854 2 Cl px
50 -0.411895 1 Dy dxx 55 0.342513 1 Dy dzz
53 0.338882 1 Dy dyy 114 -0.249666 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.413343D-02
MO Center= -8.8D-01, 8.8D-03, -7.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.713811 1 Dy pz 31 -1.496263 1 Dy pz
27 -1.084740 1 Dy py 30 0.947037 1 Dy py
132 0.653358 2 Cl pz 99 -0.450405 1 Dy fyyz
101 -0.450364 1 Dy fzzz 25 0.440441 1 Dy pz
52 -0.433782 1 Dy dxz 94 -0.432448 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.366753D-02
MO Center= -8.8D-01, -7.4D-03, 2.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.717367 1 Dy py 30 -1.495375 1 Dy py
28 1.086595 1 Dy pz 31 -0.946153 1 Dy pz
131 0.650680 2 Cl py 98 -0.452542 1 Dy fyyy
100 -0.452951 1 Dy fyzz 24 0.443560 1 Dy py
93 -0.433601 1 Dy fxxy 51 -0.430772 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-9.985019D-03
MO Center= 2.1D+00, -1.3D-03, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.532121 2 Cl s 130 -2.721581 2 Cl px
122 -2.419230 2 Cl s 29 -1.527342 1 Dy px
10 -1.479620 1 Dy s 9 -1.457283 1 Dy s
59 -0.479278 1 Dy dyy 61 -0.479088 1 Dy dzz
121 0.456867 2 Cl s 151 0.426902 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.801130D-02
MO Center= 4.3D-01, -5.9D-04, 6.3D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.002637 1 Dy s 26 2.807452 1 Dy px
50 1.178569 1 Dy dxx 55 -1.146204 1 Dy dzz
53 -1.117061 1 Dy dyy 29 -1.063596 1 Dy px
139 1.016655 2 Cl px 122 -0.998587 2 Cl s
114 0.891922 1 Dy gyyzz 10 -0.692673 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.949912D-02
MO Center= -3.3D-01, 4.1D-05, 2.9D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.609832 1 Dy dyz 55 2.084113 1 Dy dzz
53 -1.992981 1 Dy dyy 106 -1.737118 1 Dy gxxyz
113 -1.728716 1 Dy gyyyz 115 -1.727827 1 Dy gyzzz
60 -1.380651 1 Dy dyz 116 -0.993943 1 Dy gzzzz
105 0.985453 1 Dy gxxyy 107 -0.976452 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.081341D-02
MO Center= -3.3D-01, -2.3D-04, 3.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.086914 1 Dy dyz 106 -1.975631 1 Dy gxxyz
113 -1.956049 1 Dy gyyyz 115 -1.953771 1 Dy gyzzz
53 1.874742 1 Dy dyy 55 -1.760406 1 Dy dzz
60 -1.554003 1 Dy dyz 112 -0.891304 1 Dy gyyyy
107 0.885365 1 Dy gxxzz 105 -0.871764 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.067136D-01
MO Center= -1.1D-01, 6.2D-04, 4.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.785605 1 Dy dxz 51 -2.493091 1 Dy dxy
58 -2.396029 1 Dy dxz 104 -2.288277 1 Dy gxxxz
109 -2.265029 1 Dy gxyyz 111 -2.268389 1 Dy gxzzz
57 1.247924 1 Dy dxy 103 1.192105 1 Dy gxxxy
110 1.188037 1 Dy gxyzz 108 1.178892 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.068710D-01
MO Center= -1.1D-01, 1.1D-04, 6.8D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.782703 1 Dy dxy 52 2.490324 1 Dy dxz
57 -2.395925 1 Dy dxy 103 -2.287642 1 Dy gxxxy
108 -2.267223 1 Dy gxyyy 110 -2.263968 1 Dy gxyzz
58 -1.247828 1 Dy dxz 104 -1.191144 1 Dy gxxxz
109 -1.186762 1 Dy gxyyz 111 -1.178046 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579408D-01
MO Center= -1.8D-01, 1.2D-04, 2.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.045992 2 Cl s 26 -4.430020 1 Dy px
56 -3.566452 1 Dy dxx 9 -3.201400 1 Dy s
122 3.214917 2 Cl s 29 -2.210006 1 Dy px
10 -2.117048 1 Dy s 130 -1.923989 2 Cl px
139 -1.878813 2 Cl px 53 -1.789210 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.436586D-01
MO Center= 1.8D+00, 2.7D-04, -1.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.761210 1 Dy s 59 -4.219827 1 Dy dyy
61 -4.218455 1 Dy dzz 56 -3.897780 1 Dy dxx
129 2.510143 2 Cl s 122 -2.325750 2 Cl s
130 -2.304952 2 Cl px 50 -2.031972 1 Dy dxx
53 -1.887169 1 Dy dyy 55 -1.891669 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.633145D-01
MO Center= 1.6D+00, -1.3D-03, -1.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.941383 2 Cl dyz 96 0.764456 1 Dy fxyz
54 0.567856 1 Dy dyz 153 0.531463 2 Cl dzz
151 -0.523841 2 Cl dyy 95 -0.427768 1 Dy fxyy
97 0.429162 1 Dy fxzz 53 -0.318708 1 Dy dyy
55 0.318060 1 Dy dzz 113 -0.308676 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.651833D-01
MO Center= 1.6D+00, -1.0D-03, 9.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.050525 2 Cl dyz 96 0.783538 1 Dy fxyz
54 0.638893 1 Dy dyz 151 0.480978 2 Cl dyy
153 -0.462726 2 Cl dzz 95 0.354226 1 Dy fxyy
97 -0.349824 1 Dy fxzz 113 -0.347535 1 Dy gyyyz
115 -0.347454 1 Dy gyzzz 60 -0.336361 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.671062D-01
MO Center= 1.2D+00, 6.7D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.737111 1 Dy s 122 1.668500 2 Cl s
56 -1.546885 1 Dy dxx 94 -1.169761 1 Dy fxxz
139 -1.054104 2 Cl px 150 0.959451 2 Cl dxz
59 -0.884993 1 Dy dyy 61 -0.859107 1 Dy dzz
52 -0.841129 1 Dy dxz 132 -0.794607 2 Cl pz
Vector 57 Occ=0.000000D+00 E= 2.678564D-01
MO Center= 1.6D+00, -2.0D-02, -5.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.305073 1 Dy fxxy 149 -1.074551 2 Cl dxy
51 0.954426 1 Dy dxy 131 0.900237 2 Cl py
140 -0.849694 2 Cl py 27 -0.646571 1 Dy py
108 -0.638220 1 Dy gxyyy 110 -0.638847 1 Dy gxyzz
24 -0.606115 1 Dy py 103 -0.512446 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.692126D-01
MO Center= 7.4D-02, -4.5D-02, 1.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.116046 1 Dy s 122 3.397607 2 Cl s
56 -3.351413 1 Dy dxx 139 -2.142253 2 Cl px
59 -1.981021 1 Dy dyy 61 -1.989408 1 Dy dzz
8 -1.507298 1 Dy s 129 1.452471 2 Cl s
121 -1.091338 2 Cl s 26 -1.001742 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.259142D-01
MO Center= 1.7D+00, -1.2D-03, 2.1D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.011212 2 Cl pz 132 -1.282446 2 Cl pz
140 -1.073801 2 Cl py 138 -0.892526 2 Cl pz
131 0.684525 2 Cl py 28 -0.475188 1 Dy pz
94 0.475212 1 Dy fxxz 137 0.476524 2 Cl py
52 -0.447667 1 Dy dxz 31 0.435971 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.262697D-01
MO Center= 1.7D+00, 7.1D-04, 1.8D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.009567 2 Cl py 131 -1.279686 2 Cl py
141 1.073485 2 Cl pz 137 -0.891446 2 Cl py
132 -0.683774 2 Cl pz 27 -0.480455 1 Dy py
93 0.479198 1 Dy fxxy 138 -0.476204 2 Cl pz
51 -0.441185 1 Dy dxy 30 0.436387 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.625266D-01
MO Center= 2.1D+00, -4.8D-04, 1.3D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.335470 2 Cl s 129 -4.651126 2 Cl s
121 -3.186908 2 Cl s 9 2.426774 1 Dy s
148 -2.296500 2 Cl dxx 151 -1.701578 2 Cl dyy
153 -1.701423 2 Cl dzz 10 1.322208 1 Dy s
26 1.278372 1 Dy px 139 1.113603 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.641336D-01
MO Center= -4.3D-01, 3.4D-03, -3.0D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.804262 1 Dy pz 101 -2.974977 1 Dy fzzz
99 -2.958993 1 Dy fyyz 28 2.846742 1 Dy pz
94 -2.766049 1 Dy fxxz 24 -2.336247 1 Dy py
84 -2.004589 1 Dy fxxz 89 -1.985361 1 Dy fyyz
91 -1.984292 1 Dy fzzz 100 1.910741 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.648907D-01
MO Center= -4.3D-01, -2.3D-03, 4.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.807443 1 Dy py 98 -2.979604 1 Dy fyyy
100 -2.950691 1 Dy fyzz 27 2.847126 1 Dy py
93 -2.771440 1 Dy fxxy 25 2.335928 1 Dy pz
83 -2.006865 1 Dy fxxy 88 -1.986268 1 Dy fyyy
90 -1.988904 1 Dy fyzz 21 1.862130 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.812453D-01
MO Center= 4.4D-01, -7.9D-05, 5.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.571738 2 Cl s 9 -8.231452 1 Dy s
26 -4.995673 1 Dy px 121 -3.561775 2 Cl s
23 -3.034000 1 Dy px 92 2.622988 1 Dy fxxx
139 -2.579272 2 Cl px 95 2.382113 1 Dy fxyy
97 2.389943 1 Dy fxzz 53 2.131145 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.899529D-01
MO Center= -4.1D-01, -8.4D-04, 5.0D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.403339 1 Dy fyzz 98 -0.848899 1 Dy fyyy
9 0.770492 1 Dy s 70 -0.583136 1 Dy fyzz
122 -0.452006 2 Cl s 90 -0.323509 1 Dy fyzz
26 0.311295 1 Dy px 99 0.218691 1 Dy fyyz
61 -0.209077 1 Dy dzz 59 -0.207391 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.939650D-01
MO Center= -4.1D-01, -1.6D-04, 4.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.462794 1 Dy fyyz 101 -0.800892 1 Dy fzzz
69 -0.600956 1 Dy fyyz 89 -0.304427 1 Dy fyyz
71 0.200813 1 Dy fzzz 79 -0.137216 1 Dy fyyz
91 0.115027 1 Dy fzzz 100 -0.104202 1 Dy fyzz
109 -0.061312 1 Dy gxyyz 81 0.048510 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.042777D-01
MO Center= -1.7D-01, 1.1D-03, 6.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.540402 1 Dy fxyz 95 -1.443578 1 Dy fxyy
97 1.435712 1 Dy fxzz 66 -0.549576 1 Dy fxyz
152 -0.371394 2 Cl dyz 65 0.311720 1 Dy fxyy
67 -0.311418 1 Dy fxzz 86 -0.250500 1 Dy fxyz
54 -0.220342 1 Dy dyz 153 -0.212076 2 Cl dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.757164 0.000000 0.010000 -0.000010 -0.000267 0.000658
2 Cl 3.634340 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 1608.2 date: Tue May 17 08:45:23 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Caching 1-el integrals
Total DFT energy = -1345.309481391611
One electron energy = -2493.200455640710
Coulomb energy = 1081.633235637386
Exchange-Corr. energy = -80.844081744697
Nuclear repulsion energy = 147.101820356411
Numeric. integr. density = 53.999999952618
Total iterative time = 17.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.259375D+00
MO Center= -4.1D-01, 1.6D-04, -5.7D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721570 1 Dy s 4 -0.570794 1 Dy s
8 -0.477596 1 Dy s 3 0.268747 1 Dy s
6 0.241640 1 Dy s 9 -0.198638 1 Dy s
44 -0.170839 1 Dy dxx 47 -0.168449 1 Dy dyy
49 -0.168090 1 Dy dzz 7 -0.146368 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397661D+00
MO Center= -3.6D-01, 2.1D-04, -5.7D-03, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.675021 1 Dy px 14 0.443910 1 Dy px
23 0.417324 1 Dy px 22 -0.283093 1 Dy pz
17 0.240057 1 Dy px 16 -0.192553 1 Dy pz
25 -0.167441 1 Dy pz 11 0.153940 1 Dy px
19 -0.109166 1 Dy pz 85 -0.073639 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392708D+00
MO Center= -4.0D-01, -6.0D-04, -4.5D-03, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.660914 1 Dy py 15 0.449748 1 Dy py
24 0.392517 1 Dy py 22 0.258517 1 Dy pz
18 0.253843 1 Dy py 16 0.175929 1 Dy pz
12 0.155874 1 Dy py 25 0.153507 1 Dy pz
20 0.122418 1 Dy px 19 0.099332 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388918D+00
MO Center= -4.0D-01, 5.2D-04, -5.8D-03, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.608489 1 Dy pz 16 0.414163 1 Dy pz
25 0.362667 1 Dy pz 21 -0.284522 1 Dy py
20 0.259475 1 Dy px 19 0.232740 1 Dy pz
15 -0.193650 1 Dy py 14 0.170683 1 Dy px
24 -0.169588 1 Dy py 23 0.161679 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.868250D-01
MO Center= 1.8D+00, 4.1D-05, -4.8D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720065 2 Cl s 120 -0.402972 2 Cl s
122 0.302670 2 Cl s 119 -0.223184 2 Cl s
20 -0.140273 1 Dy px 50 0.122782 1 Dy dxx
118 0.109121 2 Cl s 14 -0.091338 1 Dy px
23 -0.078793 1 Dy px 148 0.072271 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.742439D-01
MO Center= -4.0D-01, 5.9D-05, -5.1D-03, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.542802 1 Dy fyyz 79 0.702332 1 Dy fyyz
63 -0.683684 1 Dy fxxy 89 0.442418 1 Dy fyyz
71 -0.411611 1 Dy fzzz 73 -0.311152 1 Dy fxxy
64 -0.307391 1 Dy fxxz 65 -0.244446 1 Dy fxyy
68 0.229674 1 Dy fyyy 83 -0.195678 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.718557D-01
MO Center= -4.0D-01, -1.5D-05, -5.1D-03, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.344174 1 Dy fyzz 67 0.677624 1 Dy fxzz
80 0.612168 1 Dy fyzz 68 -0.473527 1 Dy fyyy
65 0.425197 1 Dy fxyy 90 0.386217 1 Dy fyzz
62 -0.367586 1 Dy fxxx 66 -0.317265 1 Dy fxyz
77 0.309157 1 Dy fxzz 69 0.236693 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.691345D-01
MO Center= -4.0D-01, -6.0D-04, -4.5D-03, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.502868 1 Dy fxyz 65 1.014940 1 Dy fxyy
64 0.785985 1 Dy fxxz 76 0.684412 1 Dy fxyz
63 -0.603109 1 Dy fxxy 75 0.462341 1 Dy fxyy
86 0.430578 1 Dy fxyz 67 -0.366676 1 Dy fxzz
74 0.358224 1 Dy fxxz 85 0.292536 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.627577D-01
MO Center= -4.0D-01, 4.1D-04, -5.1D-03, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.143009 1 Dy fxxy 64 0.990188 1 Dy fxxz
70 -0.622703 1 Dy fyzz 73 0.521244 1 Dy fxxy
71 -0.469983 1 Dy fzzz 74 0.451527 1 Dy fxxz
69 0.419127 1 Dy fyyz 83 0.329503 1 Dy fxxy
66 -0.323716 1 Dy fxyz 84 0.285449 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.568518D-01
MO Center= -4.0D-01, -1.9D-04, -6.1D-03, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.323656 1 Dy fxyz 64 -0.879729 1 Dy fxxz
63 0.853536 1 Dy fxxy 67 -0.702618 1 Dy fxzz
76 0.603912 1 Dy fxyz 69 0.519843 1 Dy fyyz
74 -0.401471 1 Dy fxxz 73 0.389527 1 Dy fxxy
86 0.381933 1 Dy fxyz 65 0.371640 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.487517D-01
MO Center= -3.9D-01, 7.2D-04, -6.6D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957707 1 Dy fxzz 70 -0.859039 1 Dy fyzz
64 -0.644904 1 Dy fxxz 65 0.645544 1 Dy fxyy
62 -0.534597 1 Dy fxxx 77 0.438002 1 Dy fxzz
80 -0.392222 1 Dy fyzz 74 -0.294844 1 Dy fxxz
75 0.295485 1 Dy fxyy 87 0.282779 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.262004D-01
MO Center= -4.0D-01, -4.6D-07, -5.4D-03, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.765861 1 Dy fxyz 65 -1.046269 1 Dy fxyy
67 0.948396 1 Dy fxzz 76 0.808778 1 Dy fxyz
86 0.519751 1 Dy fxyz 75 -0.479291 1 Dy fxyy
77 0.434300 1 Dy fxzz 85 -0.308279 1 Dy fxyy
87 0.278792 1 Dy fxzz 64 0.203613 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.535949D-01
MO Center= 1.6D+00, 1.9D-04, -1.5D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512562 2 Cl px 50 -0.461354 1 Dy dxx
9 -0.342231 1 Dy s 123 -0.329910 2 Cl px
139 0.257494 2 Cl px 133 0.249132 2 Cl px
53 0.188707 1 Dy dyy 55 0.187337 1 Dy dzz
8 0.169821 1 Dy s 102 0.135792 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.249162D-01
MO Center= 1.7D+00, -2.2D-04, -6.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.417021 1 Dy dxz 138 0.418251 2 Cl pz
51 -0.345134 1 Dy dxy 137 -0.346003 2 Cl py
125 -0.255613 2 Cl pz 141 0.252106 2 Cl pz
124 0.211453 2 Cl py 140 -0.208503 2 Cl py
135 0.189904 2 Cl pz 134 -0.157097 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.248026D-01
MO Center= 1.7D+00, 2.4D-04, -3.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.416952 1 Dy dxy 137 0.418379 2 Cl py
52 0.344750 1 Dy dxz 138 0.346076 2 Cl pz
124 -0.255671 2 Cl py 140 0.251960 2 Cl py
125 -0.211492 2 Cl pz 141 0.208471 2 Cl pz
134 0.189955 2 Cl py 135 0.157132 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.819286D-01
MO Center= -5.3D-01, 1.3D-03, -1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.493605 1 Dy s 50 -0.596705 1 Dy dxx
8 -0.397726 1 Dy s 56 -0.369397 1 Dy dxx
53 0.342959 1 Dy dyy 55 0.319098 1 Dy dzz
114 -0.244640 1 Dy gyyzz 5 0.216684 1 Dy s
4 -0.165476 1 Dy s 102 0.163828 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.063247D-01
MO Center= -4.1D-01, -2.7D-03, 5.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.406512 1 Dy dyz 55 -0.639565 1 Dy dzz
53 0.635008 1 Dy dyy 60 0.459382 1 Dy dyz
106 -0.427158 1 Dy gxxyz 113 -0.401288 1 Dy gyyyz
115 -0.403059 1 Dy gyzzz 36 -0.291719 1 Dy dyz
59 0.211023 1 Dy dyy 61 -0.205269 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.019568D-01
MO Center= -4.1D-01, 3.3D-04, -5.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.272003 1 Dy dyz 53 -0.702422 1 Dy dyy
55 0.702028 1 Dy dzz 60 0.426897 1 Dy dyz
106 -0.387802 1 Dy gxxyz 113 -0.364746 1 Dy gyyyz
115 -0.364490 1 Dy gyzzz 36 -0.261512 1 Dy dyz
61 0.236573 1 Dy dzz 59 -0.234774 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.792563D-01
MO Center= -5.3D-01, -2.0D-03, -5.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.726733 1 Dy dxy 57 0.629519 1 Dy dxy
103 -0.501729 1 Dy gxxxy 108 -0.488369 1 Dy gxyyy
110 -0.489117 1 Dy gxyzz 52 0.369583 1 Dy dxz
33 -0.360793 1 Dy dxy 45 0.209643 1 Dy dxy
140 -0.206373 2 Cl py 27 -0.176152 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.790540D-01
MO Center= -5.3D-01, 4.4D-03, 2.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.723827 1 Dy dxz 58 0.628731 1 Dy dxz
104 -0.500143 1 Dy gxxxz 109 -0.488080 1 Dy gxyyz
111 -0.487736 1 Dy gxzzz 51 -0.368447 1 Dy dxy
34 -0.360078 1 Dy dxz 46 0.209126 1 Dy dxz
141 -0.206345 2 Cl pz 28 -0.174472 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.578362D-01
MO Center= -1.2D+00, 1.2D-03, -4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.743817 1 Dy dxx 9 0.436483 1 Dy s
26 -0.337444 1 Dy px 56 0.322484 1 Dy dxx
55 -0.298874 1 Dy dzz 53 -0.291968 1 Dy dyy
122 -0.264552 2 Cl s 20 0.259030 1 Dy px
29 -0.215499 1 Dy px 139 0.213333 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.009025D-01
MO Center= -2.5D-01, -7.3D-04, -9.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.608084 1 Dy py 51 0.507641 1 Dy dxy
30 0.470777 1 Dy py 28 0.357643 1 Dy pz
52 0.299217 1 Dy dxz 31 0.276785 1 Dy pz
21 -0.187963 1 Dy py 140 -0.157338 2 Cl py
137 -0.142769 2 Cl py 103 -0.141655 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.003589D-01
MO Center= -2.5D-01, -1.2D-03, 1.8D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.606181 1 Dy pz 52 0.503915 1 Dy dxz
31 0.473993 1 Dy pz 27 -0.356548 1 Dy py
51 -0.295781 1 Dy dxy 30 -0.278894 1 Dy py
22 -0.187464 1 Dy pz 141 -0.156459 2 Cl pz
138 -0.142463 2 Cl pz 104 -0.140672 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.197376D-01
MO Center= 1.3D+00, 1.2D-04, 4.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.230104 1 Dy s 29 1.169098 1 Dy px
129 -0.752158 2 Cl s 122 -0.616593 2 Cl s
9 -0.546247 1 Dy s 50 0.527708 1 Dy dxx
56 0.451237 1 Dy dxx 26 0.341361 1 Dy px
130 0.299098 2 Cl px 139 0.188535 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.238719D-02
MO Center= -2.0D+00, 5.9D-04, -5.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.133556 1 Dy s 10 -1.880006 1 Dy s
29 0.754141 1 Dy px 122 -0.583154 2 Cl s
53 -0.374047 1 Dy dyy 55 -0.373103 1 Dy dzz
129 -0.331144 2 Cl s 59 -0.273733 1 Dy dyy
61 -0.274547 1 Dy dzz 139 0.247646 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.379219D-02
MO Center= 2.1D+00, 4.3D-03, -6.4D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.207849 2 Cl pz 131 -0.817422 2 Cl py
28 -0.658990 1 Dy pz 52 -0.563092 1 Dy dxz
27 0.446600 1 Dy py 141 -0.421379 2 Cl pz
51 0.381136 1 Dy dxy 140 0.285222 2 Cl py
109 0.246146 1 Dy gxyyz 111 0.245768 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.370333D-02
MO Center= 2.1D+00, -3.9D-03, -2.2D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.201836 2 Cl py 132 0.813977 2 Cl pz
27 -0.668927 1 Dy py 51 -0.558455 1 Dy dxy
28 -0.452411 1 Dy pz 140 -0.419101 2 Cl py
52 -0.378179 1 Dy dxz 141 -0.283798 2 Cl pz
108 0.243439 1 Dy gxyyy 110 0.243898 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.656786D-02
MO Center= 1.4D+00, 2.0D-03, -9.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.767443 2 Cl s 29 -1.836266 1 Dy px
10 -1.634133 1 Dy s 122 -1.418304 2 Cl s
9 -0.866905 1 Dy s 139 -0.652597 2 Cl px
53 0.407817 1 Dy dyy 55 0.404968 1 Dy dzz
50 -0.395988 1 Dy dxx 114 -0.305147 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.721098D-02
MO Center= -9.0D-01, 4.0D-03, -4.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.568916 1 Dy py 30 -1.550676 1 Dy py
28 0.920956 1 Dy pz 31 -0.910659 1 Dy pz
131 0.840431 2 Cl py 51 -0.568847 1 Dy dxy
132 0.494008 2 Cl pz 93 -0.398673 1 Dy fxxy
140 -0.372924 2 Cl py 24 0.369451 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.700893D-02
MO Center= -9.0D-01, -7.0D-03, 5.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.577361 1 Dy pz 31 -1.550381 1 Dy pz
27 -0.926650 1 Dy py 30 0.910378 1 Dy py
132 0.831717 2 Cl pz 52 -0.563537 1 Dy dxz
131 -0.487923 2 Cl py 94 -0.400779 1 Dy fxxz
25 0.372460 1 Dy pz 99 -0.372871 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.544098D-02
MO Center= 2.1D+00, -3.2D-04, -1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.432179 2 Cl s 130 -2.644402 2 Cl px
122 -2.508625 2 Cl s 10 -1.659398 1 Dy s
29 -1.543221 1 Dy px 9 -1.047377 1 Dy s
121 0.477850 2 Cl s 59 -0.475392 1 Dy dyy
61 -0.475365 1 Dy dzz 151 0.444229 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.477938D-02
MO Center= -3.4D-01, 1.5D-04, -7.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.696791 1 Dy dyz 106 -1.773447 1 Dy gxxyz
113 -1.750418 1 Dy gyyyz 115 -1.751447 1 Dy gyzzz
53 1.723288 1 Dy dyy 55 -1.613592 1 Dy dzz
60 -1.545304 1 Dy dyz 107 0.812609 1 Dy gxxzz
112 -0.811414 1 Dy gyyyy 105 -0.788235 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.704032D-02
MO Center= -3.4D-01, 6.6D-06, -4.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.370266 1 Dy dyz 55 1.916813 1 Dy dzz
53 -1.837530 1 Dy dyy 106 -1.617643 1 Dy gxxyz
113 -1.596488 1 Dy gyyyz 115 -1.596546 1 Dy gyzzz
60 -1.391161 1 Dy dyz 105 0.909604 1 Dy gxxyy
116 -0.904561 1 Dy gzzzz 107 -0.892450 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.937803D-02
MO Center= 1.9D-01, -1.5D-04, 3.5D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.588961 1 Dy s 26 2.600222 1 Dy px
29 -1.284040 1 Dy px 50 1.174734 1 Dy dxx
55 -0.940712 1 Dy dzz 53 -0.895212 1 Dy dyy
139 0.827139 2 Cl px 122 -0.821548 2 Cl s
10 -0.713911 1 Dy s 114 0.709893 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.219828D-02
MO Center= -5.3D-02, 3.5D-03, -3.5D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.968019 1 Dy dxy 57 -2.658729 1 Dy dxy
103 -2.362991 1 Dy gxxxy 108 -2.348378 1 Dy gxyyy
110 -2.347285 1 Dy gxyzz 131 0.773636 2 Cl py
30 -0.657318 1 Dy py 52 -0.656435 1 Dy dxz
45 -0.598180 1 Dy dxy 140 0.369056 2 Cl py
Vector 50 Occ=0.000000D+00 E= 9.228244D-02
MO Center= -5.4D-02, -3.6D-03, -1.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.970521 1 Dy dxz 58 -2.658571 1 Dy dxz
104 -2.364236 1 Dy gxxxz 109 -2.348610 1 Dy gxyyz
111 -2.349616 1 Dy gxzzz 132 0.773262 2 Cl pz
31 -0.656932 1 Dy pz 51 0.655950 1 Dy dxy
46 -0.598858 1 Dy dxz 141 0.369162 2 Cl pz
Vector 51 Occ=0.000000D+00 E= 1.382627D-01
MO Center= -1.9D-01, -1.6D-04, 4.0D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.522806 2 Cl s 9 -4.076924 1 Dy s
26 -4.096288 1 Dy px 122 2.965878 2 Cl s
56 -2.816590 1 Dy dxx 10 -2.209119 1 Dy s
29 -2.063034 1 Dy px 139 -1.819301 2 Cl px
53 -1.661655 1 Dy dyy 55 -1.666447 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.110989D-01
MO Center= 9.5D-02, 2.5D-04, -4.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.259631 1 Dy s 56 -5.175185 1 Dy dxx
129 4.157737 2 Cl s 59 -3.930547 1 Dy dyy
61 -3.930028 1 Dy dzz 26 -2.167852 1 Dy px
130 -2.050347 2 Cl px 8 -1.451325 1 Dy s
29 -1.128244 1 Dy px 53 -1.086593 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.496449D-01
MO Center= 1.5D+00, -5.2D-04, 4.7D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.410722 2 Cl s 9 -3.357453 1 Dy s
139 -2.912116 2 Cl px 130 1.595260 2 Cl px
53 1.532169 1 Dy dyy 55 1.529106 1 Dy dzz
121 -1.397464 2 Cl s 50 1.344978 1 Dy dxx
114 -1.219554 1 Dy gyyzz 92 -1.129936 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.563789D-01
MO Center= 1.4D+00, 1.2D-03, -9.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.437921 1 Dy fxxy 149 -1.137040 2 Cl dxy
51 0.951444 1 Dy dxy 131 0.795825 2 Cl py
140 -0.665157 2 Cl py 108 -0.640253 1 Dy gxyyy
110 -0.640426 1 Dy gxyzz 27 -0.629647 1 Dy py
24 -0.543096 1 Dy py 103 -0.527162 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.564236D-01
MO Center= 1.4D+00, -1.3D-04, -5.4D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.437895 1 Dy fxxz 150 -1.136798 2 Cl dxz
52 0.951746 1 Dy dxz 132 0.796540 2 Cl pz
141 -0.666315 2 Cl pz 109 -0.640854 1 Dy gxyyz
111 -0.640506 1 Dy gxzzz 28 -0.630451 1 Dy pz
25 -0.544208 1 Dy pz 104 -0.527265 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.607177D-01
MO Center= 1.6D+00, -1.9D-04, -1.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045716 2 Cl dyz 96 0.931635 1 Dy fxyz
54 0.514837 1 Dy dyz 151 0.466695 2 Cl dyy
153 -0.468163 2 Cl dzz 95 0.415453 1 Dy fxyy
97 -0.417407 1 Dy fxzz 60 -0.305022 1 Dy dyz
113 -0.279395 1 Dy gyyyz 115 -0.279272 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.611110D-01
MO Center= 1.6D+00, -4.3D-04, -1.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936555 2 Cl dyz 96 0.822128 1 Dy fxyz
151 -0.524130 2 Cl dyy 153 0.523484 2 Cl dzz
54 0.467428 1 Dy dyz 95 -0.460214 1 Dy fxyy
97 0.459425 1 Dy fxzz 60 -0.274284 1 Dy dyz
55 0.262287 1 Dy dzz 53 -0.260359 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205468D-01
MO Center= 1.8D+00, 2.0D-03, -2.5D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.882354 2 Cl pz 140 -1.384346 2 Cl py
132 -1.227176 2 Cl pz 131 0.902597 2 Cl py
138 -0.840937 2 Cl pz 137 0.618459 2 Cl py
52 -0.398920 1 Dy dxz 31 0.371030 1 Dy pz
51 0.293222 1 Dy dxy 94 0.288662 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206802D-01
MO Center= 1.8D+00, -1.1D-03, -7.0D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.882436 2 Cl py 141 1.384198 2 Cl pz
131 -1.227732 2 Cl py 132 -0.902686 2 Cl pz
137 -0.841075 2 Cl py 138 -0.618456 2 Cl pz
51 -0.401032 1 Dy dxy 30 0.370046 1 Dy py
52 -0.295038 1 Dy dxz 93 0.284945 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.602927D-01
MO Center= 2.1D+00, -1.1D-03, 4.6D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.015678 2 Cl s 129 -4.746448 2 Cl s
121 -3.076789 2 Cl s 9 2.381047 1 Dy s
148 -2.238944 2 Cl dxx 151 -1.638980 2 Cl dyy
153 -1.639212 2 Cl dzz 26 1.504306 1 Dy px
10 1.316449 1 Dy s 139 1.219419 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.375818D-01
MO Center= -4.4D-01, -1.6D-03, -6.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.694083 1 Dy py 98 -2.954600 1 Dy fyyy
100 -2.949086 1 Dy fyzz 27 2.914469 1 Dy py
93 -2.687204 1 Dy fxxy 25 2.230587 1 Dy pz
83 -1.972026 1 Dy fxxy 88 -1.953430 1 Dy fyyy
90 -1.954387 1 Dy fyzz 99 -1.885199 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.382826D-01
MO Center= -4.4D-01, 1.9D-03, -8.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.701177 1 Dy pz 101 -2.963135 1 Dy fzzz
99 -2.936259 1 Dy fyyz 28 2.913893 1 Dy pz
94 -2.691485 1 Dy fxxz 24 -2.233563 1 Dy py
84 -1.974534 1 Dy fxxz 89 -1.958634 1 Dy fyyz
91 -1.955727 1 Dy fzzz 22 1.831767 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.429008D-01
MO Center= -4.1D-01, 1.8D-04, -5.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391328 1 Dy fyyz 101 -0.859089 1 Dy fzzz
69 -0.489573 1 Dy fyyz 89 -0.249743 1 Dy fyyz
100 -0.237425 1 Dy fyzz 24 0.173132 1 Dy py
71 0.162311 1 Dy fzzz 27 0.133506 1 Dy py
93 -0.129229 1 Dy fxxy 98 -0.103903 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.433892D-01
MO Center= -4.1D-01, 7.9D-05, -5.6D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482225 1 Dy fyzz 98 -0.770785 1 Dy fyyy
70 -0.489830 1 Dy fyzz 90 -0.192421 1 Dy fyzz
68 0.164033 1 Dy fyyy 101 -0.104951 1 Dy fzzz
88 0.101882 1 Dy fyyy 25 0.089845 1 Dy pz
122 -0.074848 2 Cl s 110 -0.073501 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.701107D-01
MO Center= 4.3D-01, -4.3D-04, -9.3D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.745027 2 Cl s 9 -8.216707 1 Dy s
26 -4.971002 1 Dy px 121 -3.623898 2 Cl s
23 -2.929680 1 Dy px 92 2.589960 1 Dy fxxx
139 -2.556041 2 Cl px 97 2.346908 1 Dy fxzz
95 2.328667 1 Dy fxyy 53 2.121619 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.864817D-01
MO Center= -1.3D-01, 2.3D-05, -4.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830447 1 Dy fxyz 95 1.293354 1 Dy fxyy
97 -1.234714 1 Dy fxzz 66 -0.566209 1 Dy fxyz
152 -0.446905 2 Cl dyz 54 -0.267865 1 Dy dyz
67 0.253824 1 Dy fxzz 65 -0.251905 1 Dy fxyy
86 -0.227502 1 Dy fxyz 151 -0.220265 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.895211D-01
MO Center= -1.4D-01, -1.8D-05, -5.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535624 1 Dy fxyz 97 1.426524 1 Dy fxzz
95 -1.412389 1 Dy fxyy 66 -0.514245 1 Dy fxyz
152 -0.395014 2 Cl dyz 65 0.288124 1 Dy fxyy
67 -0.287640 1 Dy fxzz 54 -0.237823 1 Dy dyz
153 -0.225877 2 Cl dzz 86 -0.215571 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.199136D-01
MO Center= 6.7D-01, 2.0D-05, -2.0D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.588979 1 Dy s 56 -5.852698 1 Dy dxx
59 -4.548452 1 Dy dyy 61 -4.547844 1 Dy dzz
53 -4.262297 1 Dy dyy 55 -4.266738 1 Dy dzz
95 3.774611 1 Dy fxyy 97 3.777042 1 Dy fxzz
26 -3.731393 1 Dy px 23 -3.414515 1 Dy px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.224393D+00
MO Center= -4.0D-01, 2.1D-05, -5.3D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731575 1 Dy s 4 -0.437930 1 Dy s
8 -0.410128 1 Dy s 9 -0.335114 1 Dy s
44 -0.191805 1 Dy dxx 47 -0.191707 1 Dy dyy
49 -0.191512 1 Dy dzz 1 0.176538 1 Dy s
50 0.160869 1 Dy dxx 7 -0.145980 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318964D+00
MO Center= -3.4D-01, -2.3D-04, -4.9D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.637389 1 Dy px 23 0.434260 1 Dy px
14 0.428064 1 Dy px 22 -0.268509 1 Dy pz
17 0.207227 1 Dy px 16 -0.183624 1 Dy pz
25 -0.171461 1 Dy pz 11 0.147613 1 Dy px
19 -0.091831 1 Dy pz 121 0.091749 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315532D+00
MO Center= -4.0D-01, 1.3D-03, -6.1D-03, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.671133 1 Dy py 15 0.459058 1 Dy py
24 0.429227 1 Dy py 18 0.229069 1 Dy py
22 0.189927 1 Dy pz 12 0.158181 1 Dy py
16 0.129733 1 Dy pz 25 0.121105 1 Dy pz
19 0.064759 1 Dy pz 83 -0.050810 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.314344D+00
MO Center= -3.9D-01, -1.1D-03, -4.6D-03, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.615928 1 Dy pz 16 0.421805 1 Dy pz
25 0.395231 1 Dy pz 20 0.260906 1 Dy px
19 0.210220 1 Dy pz 21 -0.193514 1 Dy py
23 0.178675 1 Dy px 14 0.175441 1 Dy px
13 0.145294 1 Dy pz 15 -0.132683 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.826948D-01
MO Center= 1.8D+00, 6.9D-05, -7.3D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717671 2 Cl s 120 -0.401435 2 Cl s
122 0.302172 2 Cl s 119 -0.222478 2 Cl s
20 -0.157269 1 Dy px 50 0.142492 1 Dy dxx
118 0.108743 2 Cl s 14 -0.105243 1 Dy px
23 -0.097378 1 Dy px 148 0.069721 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.252500D-01
MO Center= -2.8D-01, 6.1D-04, -7.8D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318342 1 Dy s 70 0.681052 1 Dy fyzz
1 -0.565435 1 Dy s 50 -0.520928 1 Dy dxx
3 0.474276 1 Dy s 53 -0.451029 1 Dy dyy
55 -0.452822 1 Dy dzz 105 0.437165 1 Dy gxxyy
107 0.437721 1 Dy gxxzz 65 -0.424430 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.956647D-01
MO Center= -4.0D-01, 2.7D-04, -4.9D-03, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752966 1 Dy fxyz 65 -0.985012 1 Dy fxyy
67 0.984461 1 Dy fxzz 76 0.816627 1 Dy fxyz
86 0.562866 1 Dy fxyz 75 -0.458577 1 Dy fxyy
77 0.458810 1 Dy fxzz 85 -0.316147 1 Dy fxyy
87 0.316211 1 Dy fxzz 96 0.230447 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.477792D-01
MO Center= 1.4D+00, -2.0D-03, 5.9D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484846 2 Cl px 9 -0.339533 1 Dy s
50 -0.340780 1 Dy dxx 65 0.315316 1 Dy fxyy
70 -0.315181 1 Dy fyzz 123 -0.311058 2 Cl px
67 0.295007 1 Dy fxzz 139 0.249564 2 Cl px
133 0.234174 2 Cl px 53 0.218154 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.250137D-01
MO Center= 1.7D+00, -2.9D-03, 1.7D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.494600 2 Cl py 51 0.430371 1 Dy dxy
124 -0.302567 2 Cl py 140 0.300478 2 Cl py
138 -0.229425 2 Cl pz 134 0.224995 2 Cl py
52 -0.200230 1 Dy dxz 110 -0.164290 1 Dy gxyzz
108 -0.163072 1 Dy gxyyy 125 0.140347 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.248958D-01
MO Center= 1.7D+00, 1.4D-03, 1.2D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.494411 2 Cl pz 52 0.430086 1 Dy dxz
125 -0.302440 2 Cl pz 141 0.300355 2 Cl pz
137 0.229905 2 Cl py 135 0.224910 2 Cl pz
51 0.199326 1 Dy dxy 109 -0.164446 1 Dy gxyyz
111 -0.162809 1 Dy gxzzz 124 -0.140638 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.644280D-01
MO Center= -3.9D-01, 5.5D-03, -2.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.981871 1 Dy fyzz 6 -0.734164 1 Dy s
80 0.478387 1 Dy fyzz 64 0.442229 1 Dy fxxz
55 0.427189 1 Dy dzz 53 0.422392 1 Dy dyy
114 -0.349819 1 Dy gyyzz 90 0.346392 1 Dy fyzz
9 0.343977 1 Dy s 1 0.320476 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.478943D-01
MO Center= -4.1D-01, -4.5D-05, 3.3D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.903681 1 Dy fxyy 70 0.718330 1 Dy fyzz
67 0.694986 1 Dy fxzz 62 -0.531985 1 Dy fxxx
75 0.438879 1 Dy fxyy 64 0.355801 1 Dy fxxz
80 0.348586 1 Dy fyzz 77 0.336947 1 Dy fxzz
85 0.314326 1 Dy fxyy 72 -0.256098 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.462556D-01
MO Center= -4.0D-01, -7.2D-04, -3.5D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.289804 1 Dy fyyz 63 -0.910557 1 Dy fxxy
79 0.627855 1 Dy fyyz 89 0.457843 1 Dy fyyz
73 -0.442943 1 Dy fxxy 71 -0.396604 1 Dy fzzz
83 -0.325079 1 Dy fxxy 68 0.254162 1 Dy fyyy
99 0.251047 1 Dy fyyz 66 0.248949 1 Dy fxyz
Vector 28 Occ=0.000000D+00 E=-3.276000D-01
MO Center= -4.1D-01, -4.5D-03, 8.2D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.331713 1 Dy fxyz 64 0.825902 1 Dy fxxz
67 -0.740792 1 Dy fxzz 76 0.652706 1 Dy fxyz
65 0.573650 1 Dy fxyy 69 -0.551490 1 Dy fyyz
86 0.477741 1 Dy fxyz 74 0.402816 1 Dy fxxz
63 -0.364135 1 Dy fxxy 77 -0.362189 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.130725D-01
MO Center= -4.3D-01, 1.0D-02, -5.7D-03, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005879 1 Dy fxxz 63 0.828658 1 Dy fxxy
70 -0.603882 1 Dy fyzz 66 -0.572355 1 Dy fxyz
74 0.493148 1 Dy fxxz 71 -0.475057 1 Dy fzzz
69 0.418316 1 Dy fyyz 73 0.406302 1 Dy fxxy
84 0.366058 1 Dy fxxz 83 0.301155 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.060587D-01
MO Center= -4.3D-01, -4.2D-03, -2.6D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.164522 1 Dy fxyz 63 0.920628 1 Dy fxxy
69 0.644895 1 Dy fyyz 64 -0.605087 1 Dy fxxz
67 -0.574503 1 Dy fxzz 76 0.574072 1 Dy fxyz
73 0.452302 1 Dy fxxy 86 0.423234 1 Dy fxyz
65 0.404655 1 Dy fxyy 83 0.336629 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.648648D-01
MO Center= -4.0D-01, -2.7D-03, 2.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.168561 1 Dy dyz 53 -0.646757 1 Dy dyy
55 0.647592 1 Dy dzz 60 0.467130 1 Dy dyz
113 -0.317642 1 Dy gyyyz 115 -0.316839 1 Dy gyzzz
106 -0.301441 1 Dy gxxyz 59 -0.258167 1 Dy dyy
61 0.259160 1 Dy dzz 36 -0.244672 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.625129D-01
MO Center= -3.9D-01, -1.8D-03, 1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.285563 1 Dy dyz 53 0.584942 1 Dy dyy
55 -0.578134 1 Dy dzz 60 0.524494 1 Dy dyz
113 -0.347737 1 Dy gyyyz 115 -0.343565 1 Dy gyzzz
106 -0.341670 1 Dy gxxyz 36 -0.268673 1 Dy dyz
59 0.239578 1 Dy dyy 61 -0.234881 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.542534D-01
MO Center= -5.1D-01, 2.0D-03, -2.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.527708 1 Dy dxz 51 -0.781031 1 Dy dxy
58 0.635565 1 Dy dxz 104 -0.433470 1 Dy gxxxz
111 -0.431304 1 Dy gxzzz 109 -0.426985 1 Dy gxyyz
57 -0.324917 1 Dy dxy 34 -0.305561 1 Dy dxz
110 0.227831 1 Dy gxyzz 103 0.221923 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.538897D-01
MO Center= -5.1D-01, 4.3D-03, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.524065 1 Dy dxy 52 0.777754 1 Dy dxz
57 0.633336 1 Dy dxy 103 -0.431773 1 Dy gxxxy
108 -0.429544 1 Dy gxyyy 110 -0.425687 1 Dy gxyzz
58 0.323194 1 Dy dxz 33 -0.305648 1 Dy dxy
109 -0.228112 1 Dy gxyyz 104 -0.220009 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.387999D-01
MO Center= -3.7D-01, -9.9D-04, 2.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.978747 1 Dy dxx 56 0.506385 1 Dy dxx
6 -0.457227 1 Dy s 9 -0.387976 1 Dy s
122 -0.343599 2 Cl s 107 -0.286819 1 Dy gxxzz
102 -0.284225 1 Dy gxxxx 105 -0.283072 1 Dy gxxyy
139 0.243734 2 Cl px 20 0.213689 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.320430D-01
MO Center= -1.4D+00, -7.1D-03, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.044295 1 Dy s 6 0.952541 1 Dy s
8 -0.566242 1 Dy s 1 -0.384235 1 Dy s
3 0.385713 1 Dy s 4 -0.381751 1 Dy s
55 -0.377772 1 Dy dzz 53 -0.366114 1 Dy dyy
114 0.305315 1 Dy gyyzz 2 -0.290266 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.773388D-01
MO Center= -2.6D-01, 9.0D-03, -1.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.555330 1 Dy pz 28 0.511932 1 Dy pz
52 0.469613 1 Dy dxz 30 -0.343691 1 Dy py
27 -0.316824 1 Dy py 51 -0.290781 1 Dy dxy
22 -0.163684 1 Dy pz 58 0.156360 1 Dy dxz
141 -0.145402 2 Cl pz 138 -0.140096 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.766461D-01
MO Center= -2.6D-01, -6.2D-03, -1.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.558131 1 Dy py 27 0.508893 1 Dy py
51 0.466905 1 Dy dxy 31 0.345433 1 Dy pz
28 0.314966 1 Dy pz 52 0.288839 1 Dy dxz
21 -0.163804 1 Dy py 57 0.153994 1 Dy dxy
140 -0.144259 2 Cl py 137 -0.139717 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.097964D-01
MO Center= 1.4D+00, 2.3D-05, -8.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.164500 1 Dy px 10 1.113009 1 Dy s
122 -0.722430 2 Cl s 9 -0.623107 1 Dy s
129 -0.616298 2 Cl s 50 0.587715 1 Dy dxx
56 0.536436 1 Dy dxx 130 0.363040 2 Cl px
26 0.230519 1 Dy px 139 0.154976 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.966864D-02
MO Center= -1.9D+00, -5.6D-04, 9.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.369462 1 Dy s 10 -2.095632 1 Dy s
122 -0.676688 2 Cl s 53 -0.661611 1 Dy dyy
55 -0.659851 1 Dy dzz 29 0.645368 1 Dy px
114 0.504505 1 Dy gyyzz 6 0.476386 1 Dy s
50 -0.445185 1 Dy dxx 105 0.436691 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.172629D-02
MO Center= 2.1D+00, -5.9D-05, 4.0D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.365201 2 Cl pz 131 -0.815269 2 Cl py
52 -0.637041 1 Dy dxz 28 -0.503803 1 Dy pz
141 -0.465939 2 Cl pz 51 0.380349 1 Dy dxy
27 0.300973 1 Dy py 109 0.276912 1 Dy gxyyz
111 0.277751 1 Dy gxzzz 140 0.278234 2 Cl py
Vector 42 Occ=0.000000D+00 E=-4.154072D-02
MO Center= 2.1D+00, 1.1D-04, 4.6D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.367182 2 Cl py 132 0.816476 2 Cl pz
51 -0.634176 1 Dy dxy 27 -0.500696 1 Dy py
140 -0.466623 2 Cl py 52 -0.378815 1 Dy dxz
28 -0.298879 1 Dy pz 141 -0.278683 2 Cl pz
108 0.276390 1 Dy gxyyy 110 0.275566 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038318D-02
MO Center= 1.1D+00, 7.0D-04, -6.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.015872 2 Cl s 29 -2.059221 1 Dy px
10 -1.815975 1 Dy s 122 -1.337469 2 Cl s
9 -0.837631 1 Dy s 139 -0.678870 2 Cl px
50 -0.411930 1 Dy dxx 55 0.342532 1 Dy dzz
53 0.338843 1 Dy dyy 114 -0.249657 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.413529D-02
MO Center= -8.8D-01, 8.8D-03, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.718188 1 Dy pz 31 -1.499999 1 Dy pz
27 -1.077772 1 Dy py 30 0.940954 1 Dy py
132 0.655244 2 Cl pz 99 -0.451580 1 Dy fyyz
101 -0.451523 1 Dy fzzz 25 0.441583 1 Dy pz
52 -0.434971 1 Dy dxz 94 -0.433518 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.367067D-02
MO Center= -8.8D-01, -7.4D-03, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.721739 1 Dy py 30 -1.499210 1 Dy py
28 1.079601 1 Dy pz 31 -0.940037 1 Dy pz
131 0.652362 2 Cl py 98 -0.453694 1 Dy fyyy
100 -0.454080 1 Dy fyzz 24 0.444682 1 Dy py
93 -0.434698 1 Dy fxxy 51 -0.431918 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-9.986437D-03
MO Center= 2.1D+00, -1.3D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.532177 2 Cl s 130 -2.721649 2 Cl px
122 -2.419210 2 Cl s 29 -1.527329 1 Dy px
10 -1.479469 1 Dy s 9 -1.457509 1 Dy s
59 -0.479296 1 Dy dyy 61 -0.479095 1 Dy dzz
121 0.456855 2 Cl s 151 0.426893 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.800744D-02
MO Center= 4.3D-01, -6.1D-04, -6.0D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.003002 1 Dy s 26 2.807775 1 Dy px
50 1.178632 1 Dy dxx 55 -1.149852 1 Dy dzz
53 -1.113430 1 Dy dyy 29 -1.063579 1 Dy px
139 1.016738 2 Cl px 122 -0.998623 2 Cl s
114 0.891922 1 Dy gyyzz 10 -0.692581 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.949202D-02
MO Center= -3.3D-01, 5.0D-05, -7.3D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.611452 1 Dy dyz 55 2.081364 1 Dy dzz
53 -1.994385 1 Dy dyy 106 -1.737897 1 Dy gxxyz
113 -1.729498 1 Dy gyyyz 115 -1.728594 1 Dy gyzzz
60 -1.381267 1 Dy dyz 116 -0.992805 1 Dy gzzzz
105 0.984912 1 Dy gxxyy 107 -0.976332 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.081077D-02
MO Center= -3.3D-01, -2.3D-04, -6.7D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.085775 1 Dy dyz 106 -1.975070 1 Dy gxxyz
113 -1.955500 1 Dy gyyyz 115 -1.953231 1 Dy gyzzz
53 1.875301 1 Dy dyy 55 -1.760981 1 Dy dzz
60 -1.553579 1 Dy dyz 112 -0.891579 1 Dy gyyyy
107 0.885619 1 Dy gxxzz 105 -0.872047 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.067131D-01
MO Center= -1.1D-01, 5.5D-04, -4.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.785342 1 Dy dxz 51 -2.493421 1 Dy dxy
58 -2.395895 1 Dy dxz 104 -2.288146 1 Dy gxxxz
109 -2.264904 1 Dy gxyyz 111 -2.268268 1 Dy gxzzz
57 1.248099 1 Dy dxy 103 1.192265 1 Dy gxxxy
110 1.188193 1 Dy gxyzz 108 1.179050 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.068716D-01
MO Center= -1.1D-01, 2.0D-04, -2.4D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.782326 1 Dy dxy 52 2.490519 1 Dy dxz
57 -2.395763 1 Dy dxy 103 -2.287457 1 Dy gxxxy
108 -2.267042 1 Dy gxyyy 110 -2.263804 1 Dy gxyzz
58 -1.247964 1 Dy dxz 104 -1.191230 1 Dy gxxxz
109 -1.186847 1 Dy gxyyz 111 -1.178140 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579347D-01
MO Center= -1.8D-01, 1.2D-04, -7.0D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.045944 2 Cl s 26 -4.429827 1 Dy px
56 -3.566327 1 Dy dxx 9 -3.201205 1 Dy s
122 3.214602 2 Cl s 29 -2.210006 1 Dy px
10 -2.117148 1 Dy s 130 -1.924057 2 Cl px
139 -1.878624 2 Cl px 53 -1.789370 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.436606D-01
MO Center= 1.8D+00, 2.7D-04, -1.8D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.760735 1 Dy s 59 -4.219458 1 Dy dyy
61 -4.218066 1 Dy dzz 56 -3.897044 1 Dy dxx
129 2.509614 2 Cl s 122 -2.326608 2 Cl s
130 -2.304933 2 Cl px 50 -2.032048 1 Dy dxx
53 -1.887333 1 Dy dyy 55 -1.891881 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.633105D-01
MO Center= 1.6D+00, -1.4D-03, -3.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.941041 2 Cl dyz 96 0.764360 1 Dy fxyz
54 0.567726 1 Dy dyz 153 0.531673 2 Cl dzz
151 -0.523333 2 Cl dyy 97 0.429805 1 Dy fxzz
95 -0.427504 1 Dy fxyy 53 -0.319034 1 Dy dyy
55 0.317854 1 Dy dzz 113 -0.308617 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.651769D-01
MO Center= 1.6D+00, -9.8D-04, 8.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.050753 2 Cl dyz 96 0.782530 1 Dy fxyz
54 0.638347 1 Dy dyz 151 0.482150 2 Cl dyy
153 -0.462056 2 Cl dzz 95 0.354778 1 Dy fxyy
97 -0.348177 1 Dy fxzz 113 -0.347189 1 Dy gyyyz
115 -0.347106 1 Dy gyzzz 60 -0.336075 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.671259D-01
MO Center= 1.2D+00, 6.7D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.725230 1 Dy s 122 1.654973 2 Cl s
56 -1.537086 1 Dy dxx 94 -1.173365 1 Dy fxxz
139 -1.048907 2 Cl px 150 0.960554 2 Cl dxz
59 -0.878633 1 Dy dyy 61 -0.850964 1 Dy dzz
52 -0.842744 1 Dy dxz 132 -0.794715 2 Cl pz
Vector 57 Occ=0.000000D+00 E= 2.678524D-01
MO Center= 1.6D+00, -1.8D-02, -5.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.303392 1 Dy fxxy 149 -1.073366 2 Cl dxy
51 0.953180 1 Dy dxy 131 0.899114 2 Cl py
140 -0.848618 2 Cl py 27 -0.645789 1 Dy py
108 -0.637395 1 Dy gxyyy 110 -0.637981 1 Dy gxyzz
24 -0.605366 1 Dy py 103 -0.511801 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.691940D-01
MO Center= 6.7D-02, -4.7D-02, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.124004 1 Dy s 122 3.404382 2 Cl s
56 -3.357601 1 Dy dxx 139 -2.144783 2 Cl px
59 -1.985257 1 Dy dyy 61 -1.994165 1 Dy dzz
8 -1.510137 1 Dy s 129 1.456336 2 Cl s
121 -1.093430 2 Cl s 26 -1.003131 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.259155D-01
MO Center= 1.7D+00, -1.3D-03, 1.0D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.015643 2 Cl pz 132 -1.285262 2 Cl pz
140 -1.065230 2 Cl py 138 -0.894493 2 Cl pz
131 0.679042 2 Cl py 28 -0.476329 1 Dy pz
94 0.476303 1 Dy fxxz 137 0.472717 2 Cl py
52 -0.448628 1 Dy dxz 31 0.436933 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.262645D-01
MO Center= 1.7D+00, 7.5D-04, -9.5D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.014123 2 Cl py 131 -1.282605 2 Cl py
141 1.064948 2 Cl pz 137 -0.893466 2 Cl py
132 -0.678354 2 Cl pz 27 -0.481509 1 Dy py
93 0.480238 1 Dy fxxy 138 -0.472417 2 Cl pz
51 -0.442222 1 Dy dxy 30 0.437375 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.625238D-01
MO Center= 2.1D+00, -4.9D-04, 1.8D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.335515 2 Cl s 129 -4.651123 2 Cl s
121 -3.186921 2 Cl s 9 2.426710 1 Dy s
148 -2.296509 2 Cl dxx 151 -1.701584 2 Cl dyy
153 -1.701428 2 Cl dzz 10 1.322214 1 Dy s
26 1.278359 1 Dy px 139 1.113577 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.641308D-01
MO Center= -4.3D-01, 3.4D-03, -1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.813855 1 Dy pz 101 -2.982516 1 Dy fzzz
99 -2.966236 1 Dy fyyz 28 2.853662 1 Dy pz
94 -2.773065 1 Dy fxxz 24 -2.320058 1 Dy py
84 -2.009653 1 Dy fxxz 89 -1.990409 1 Dy fyyz
91 -1.989289 1 Dy fzzz 100 1.897975 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.648848D-01
MO Center= -4.3D-01, -2.3D-03, -6.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.817295 1 Dy py 98 -2.987046 1 Dy fyyy
100 -2.959134 1 Dy fyzz 27 2.854518 1 Dy py
93 -2.778657 1 Dy fxxy 25 2.319640 1 Dy pz
83 -2.012053 1 Dy fxxy 88 -1.991441 1 Dy fyyy
90 -1.993970 1 Dy fyzz 21 1.866954 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.812432D-01
MO Center= 4.4D-01, -7.8D-05, -1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.571453 2 Cl s 9 -8.230990 1 Dy s
26 -4.994987 1 Dy px 121 -3.561688 2 Cl s
23 -3.033292 1 Dy px 92 2.622465 1 Dy fxxx
139 -2.579251 2 Cl px 95 2.381608 1 Dy fxyy
97 2.389193 1 Dy fxzz 53 2.131095 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.899395D-01
MO Center= -4.1D-01, -9.6D-04, -5.6D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.402072 1 Dy fyzz 98 -0.849237 1 Dy fyyy
9 0.774716 1 Dy s 70 -0.582918 1 Dy fyzz
122 -0.458325 2 Cl s 90 -0.323656 1 Dy fyzz
26 0.315562 1 Dy px 99 0.214029 1 Dy fyyz
61 -0.210135 1 Dy dzz 59 -0.208087 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.939589D-01
MO Center= -4.1D-01, -9.1D-07, -5.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.463176 1 Dy fyyz 101 -0.800339 1 Dy fzzz
69 -0.600951 1 Dy fyyz 89 -0.304110 1 Dy fyyz
71 0.200785 1 Dy fzzz 79 -0.137166 1 Dy fyyz
91 0.115324 1 Dy fzzz 100 -0.100522 1 Dy fyzz
109 -0.061216 1 Dy gxyyz 81 0.048558 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.042941D-01
MO Center= -1.7D-01, 1.0D-03, -2.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.538452 1 Dy fxyz 95 -1.444619 1 Dy fxyy
97 1.434770 1 Dy fxzz 66 -0.549180 1 Dy fxyz
152 -0.371178 2 Cl dyz 65 0.311699 1 Dy fxyy
67 -0.311494 1 Dy fxzz 86 -0.250329 1 Dy fxyz
54 -0.220223 1 Dy dyz 153 -0.211603 2 Cl dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.757164 0.000000 -0.010000 -0.000027 -0.000269 0.000622
2 Cl 3.634340 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 1637.0 date: Tue May 17 08:45:52 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Caching 1-el integrals
Total DFT energy = -1345.309472520138
One electron energy = -2492.528482006881
Coulomb energy = 1081.293713880777
Exchange-Corr. energy = -80.842697233727
Nuclear repulsion energy = 146.767992839694
Numeric. integr. density = 53.999999952942
Total iterative time = 13.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.259809D+00
MO Center= -4.1D-01, 1.6D-04, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721572 1 Dy s 4 -0.570818 1 Dy s
8 -0.477592 1 Dy s 3 0.268760 1 Dy s
6 0.241680 1 Dy s 9 -0.198430 1 Dy s
44 -0.170806 1 Dy dxx 47 -0.168472 1 Dy dyy
49 -0.168113 1 Dy dzz 7 -0.146342 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397865D+00
MO Center= -3.6D-01, 2.2D-04, -6.0D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.670631 1 Dy px 14 0.441147 1 Dy px
23 0.414073 1 Dy px 22 -0.293220 1 Dy pz
17 0.238722 1 Dy px 16 -0.199413 1 Dy pz
25 -0.173480 1 Dy pz 11 0.152980 1 Dy px
19 -0.113007 1 Dy pz 85 -0.072824 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.393122D+00
MO Center= -4.0D-01, -5.8D-04, 7.4D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.662365 1 Dy py 15 0.450744 1 Dy py
24 0.393330 1 Dy py 18 0.254404 1 Dy py
22 0.252123 1 Dy pz 16 0.171589 1 Dy pz
12 0.156218 1 Dy py 25 0.149682 1 Dy pz
20 0.128059 1 Dy px 19 0.096890 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.389291D+00
MO Center= -4.0D-01, 4.9D-04, -4.3D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.606390 1 Dy pz 16 0.412757 1 Dy pz
25 0.361368 1 Dy pz 21 -0.281015 1 Dy py
20 0.268389 1 Dy px 19 0.231949 1 Dy pz
15 -0.191266 1 Dy py 14 0.176634 1 Dy px
23 0.166944 1 Dy px 24 -0.167483 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.862603D-01
MO Center= 1.8D+00, 4.0D-05, -1.6D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720008 2 Cl s 120 -0.403001 2 Cl s
122 0.303117 2 Cl s 119 -0.223222 2 Cl s
20 -0.138672 1 Dy px 50 0.122394 1 Dy dxx
118 0.109137 2 Cl s 14 -0.090284 1 Dy px
23 -0.077949 1 Dy px 148 0.072357 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.746863D-01
MO Center= -4.0D-01, 5.8D-05, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.541875 1 Dy fyyz 79 0.701922 1 Dy fyyz
63 -0.685852 1 Dy fxxy 89 0.442161 1 Dy fyyz
71 -0.410891 1 Dy fzzz 73 -0.312142 1 Dy fxxy
64 -0.308620 1 Dy fxxz 65 -0.245013 1 Dy fxyy
68 0.230157 1 Dy fyyy 83 -0.196300 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.722924D-01
MO Center= -4.0D-01, -1.4D-05, 1.4D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.342973 1 Dy fyzz 67 0.678293 1 Dy fxzz
80 0.611634 1 Dy fyzz 68 -0.472729 1 Dy fyyy
65 0.428308 1 Dy fxyy 90 0.385887 1 Dy fyzz
62 -0.368845 1 Dy fxxx 66 -0.313597 1 Dy fxyz
77 0.309451 1 Dy fxzz 69 0.237011 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.696017D-01
MO Center= -4.0D-01, -6.0D-04, 8.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.503768 1 Dy fxyz 65 1.014340 1 Dy fxyy
64 0.785480 1 Dy fxxz 76 0.684827 1 Dy fxyz
63 -0.602971 1 Dy fxxy 75 0.462062 1 Dy fxyy
86 0.430844 1 Dy fxyz 67 -0.368030 1 Dy fxzz
74 0.357995 1 Dy fxxz 85 0.292310 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.632217D-01
MO Center= -4.0D-01, 4.2D-04, 2.1D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.141215 1 Dy fxxy 64 0.990520 1 Dy fxxz
70 -0.622660 1 Dy fyzz 73 0.520429 1 Dy fxxy
71 -0.470782 1 Dy fzzz 74 0.451680 1 Dy fxxz
69 0.421187 1 Dy fyyz 83 0.328984 1 Dy fxxy
66 -0.325770 1 Dy fxyz 84 0.285543 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.573091D-01
MO Center= -4.0D-01, -1.9D-04, -8.5D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.323110 1 Dy fxyz 64 -0.879799 1 Dy fxxz
63 0.854590 1 Dy fxxy 67 -0.701672 1 Dy fxzz
76 0.603669 1 Dy fxyz 69 0.520742 1 Dy fyyz
74 -0.401505 1 Dy fxxz 73 0.390011 1 Dy fxxy
86 0.381783 1 Dy fxyz 65 0.371986 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.492033D-01
MO Center= -3.9D-01, 7.2D-04, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.958175 1 Dy fxzz 70 -0.861185 1 Dy fyzz
64 -0.644192 1 Dy fxxz 65 0.643831 1 Dy fxyy
62 -0.534179 1 Dy fxxx 77 0.438197 1 Dy fxzz
80 -0.393209 1 Dy fyzz 74 -0.294524 1 Dy fxxz
75 0.294682 1 Dy fxyy 87 0.282738 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.266605D-01
MO Center= -4.0D-01, -3.2D-06, -8.7D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.765806 1 Dy fxyz 65 -1.046564 1 Dy fxyy
67 0.947860 1 Dy fxzz 76 0.808760 1 Dy fxyz
86 0.519746 1 Dy fxyz 75 -0.479429 1 Dy fxyy
77 0.434058 1 Dy fxzz 85 -0.308361 1 Dy fxyy
87 0.278652 1 Dy fxzz 64 0.204528 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.531078D-01
MO Center= 1.6D+00, 1.8D-04, -8.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512775 2 Cl px 50 -0.461613 1 Dy dxx
9 -0.342473 1 Dy s 123 -0.329719 2 Cl px
139 0.257858 2 Cl px 133 0.248893 2 Cl px
53 0.188107 1 Dy dyy 55 0.186730 1 Dy dzz
8 0.169690 1 Dy s 102 0.136369 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.241361D-01
MO Center= 1.7D+00, -2.2D-04, -1.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.415192 1 Dy dxz 138 0.417244 2 Cl pz
51 -0.345777 1 Dy dxy 137 -0.347341 2 Cl py
125 -0.254994 2 Cl pz 141 0.251820 2 Cl pz
124 0.212269 2 Cl py 140 -0.209577 2 Cl py
135 0.189457 2 Cl pz 134 -0.157713 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.240207D-01
MO Center= 1.7D+00, 2.5D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.417372 2 Cl py 51 0.415106 1 Dy dxy
138 0.347421 2 Cl pz 52 0.345383 1 Dy dxz
124 -0.255052 2 Cl py 140 0.251674 2 Cl py
125 -0.212311 2 Cl pz 141 0.209548 2 Cl pz
134 0.189509 2 Cl py 135 0.157751 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.821440D-01
MO Center= -5.3D-01, 1.3D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.495454 1 Dy s 50 -0.598099 1 Dy dxx
8 -0.397964 1 Dy s 56 -0.369746 1 Dy dxx
53 0.343570 1 Dy dyy 55 0.319511 1 Dy dzz
114 -0.245038 1 Dy gyyzz 5 0.216681 1 Dy s
4 -0.165502 1 Dy s 102 0.164678 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.066165D-01
MO Center= -4.1D-01, -2.7D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.407527 1 Dy dyz 55 -0.639960 1 Dy dzz
53 0.635197 1 Dy dyy 60 0.458979 1 Dy dyz
106 -0.427698 1 Dy gxxyz 113 -0.401594 1 Dy gyyyz
115 -0.403368 1 Dy gyzzz 36 -0.291885 1 Dy dyz
59 0.210803 1 Dy dyy 61 -0.205013 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.022535D-01
MO Center= -4.1D-01, 3.5D-04, -3.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.272467 1 Dy dyz 53 -0.702914 1 Dy dyy
55 0.702501 1 Dy dzz 60 0.426343 1 Dy dyz
106 -0.388159 1 Dy gxxyz 113 -0.364905 1 Dy gyyyz
115 -0.364646 1 Dy gyzzz 36 -0.261563 1 Dy dyz
61 0.236359 1 Dy dzz 59 -0.234529 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.796461D-01
MO Center= -5.3D-01, -3.3D-03, -7.5D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.736287 1 Dy dxy 57 0.631779 1 Dy dxy
103 -0.504693 1 Dy gxxxy 108 -0.491081 1 Dy gxyyy
110 -0.491696 1 Dy gxyzz 33 -0.362787 1 Dy dxy
52 0.330281 1 Dy dxz 45 0.210864 1 Dy dxy
140 -0.206290 2 Cl py 27 -0.176485 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.794412D-01
MO Center= -5.3D-01, 5.6D-03, 2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.733620 1 Dy dxz 58 0.631109 1 Dy dxz
104 -0.503201 1 Dy gxxxz 109 -0.490728 1 Dy gxyyz
111 -0.490496 1 Dy gxzzz 34 -0.362122 1 Dy dxz
51 -0.329277 1 Dy dxy 46 0.210373 1 Dy dxz
141 -0.206236 2 Cl pz 28 -0.174892 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.583067D-01
MO Center= -1.2D+00, 1.2D-03, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.747427 1 Dy dxx 9 0.435590 1 Dy s
26 -0.337194 1 Dy px 56 0.322618 1 Dy dxx
55 -0.299942 1 Dy dzz 53 -0.292795 1 Dy dyy
122 -0.264421 2 Cl s 20 0.257916 1 Dy px
29 -0.214378 1 Dy px 139 0.212967 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.011423D-01
MO Center= -2.5D-01, -6.8D-04, -4.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.608594 1 Dy py 51 0.506495 1 Dy dxy
30 0.470295 1 Dy py 28 0.357203 1 Dy pz
52 0.297955 1 Dy dxz 31 0.275926 1 Dy pz
21 -0.188497 1 Dy py 140 -0.156157 2 Cl py
137 -0.142308 2 Cl py 103 -0.141414 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.005951D-01
MO Center= -2.5D-01, -1.2D-03, 5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.606692 1 Dy pz 52 0.502772 1 Dy dxz
31 0.473530 1 Dy pz 27 -0.356106 1 Dy py
51 -0.294466 1 Dy dxy 30 -0.278047 1 Dy py
22 -0.187995 1 Dy pz 141 -0.155275 2 Cl pz
138 -0.142000 2 Cl pz 104 -0.140434 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.199083D-01
MO Center= 1.2D+00, 1.1D-04, 5.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.218895 1 Dy s 29 1.172007 1 Dy px
129 -0.751366 2 Cl s 122 -0.615952 2 Cl s
9 -0.530052 1 Dy s 50 0.528256 1 Dy dxx
56 0.447971 1 Dy dxx 26 0.342222 1 Dy px
130 0.297781 2 Cl px 139 0.190604 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.259592D-02
MO Center= -2.0D+00, 6.0D-04, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.132694 1 Dy s 10 -1.886865 1 Dy s
29 0.746057 1 Dy px 122 -0.575017 2 Cl s
53 -0.373841 1 Dy dyy 55 -0.372893 1 Dy dzz
129 -0.324167 2 Cl s 59 -0.274408 1 Dy dyy
61 -0.275221 1 Dy dzz 139 0.246663 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.360397D-02
MO Center= 2.1D+00, 4.4D-03, -6.9D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.200203 2 Cl pz 131 -0.821438 2 Cl py
28 -0.661489 1 Dy pz 52 -0.562135 1 Dy dxz
27 0.453460 1 Dy py 141 -0.419811 2 Cl pz
51 0.384745 1 Dy dxy 140 0.287367 2 Cl py
109 0.245732 1 Dy gxyyz 111 0.245349 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.351450D-02
MO Center= 2.1D+00, -3.9D-03, -2.6D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.193966 2 Cl py 132 0.817904 2 Cl pz
27 -0.671746 1 Dy py 51 -0.557263 1 Dy dxy
28 -0.459419 1 Dy pz 140 -0.417424 2 Cl py
52 -0.381728 1 Dy dxz 141 -0.285905 2 Cl pz
108 0.242914 1 Dy gxyyy 110 0.243380 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.655327D-02
MO Center= 1.4D+00, 1.9D-03, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.745675 2 Cl s 29 -1.823746 1 Dy px
10 -1.627911 1 Dy s 122 -1.426567 2 Cl s
9 -0.850061 1 Dy s 139 -0.648315 2 Cl px
53 0.408240 1 Dy dyy 55 0.405385 1 Dy dzz
50 -0.397282 1 Dy dxx 114 -0.305542 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.726978D-02
MO Center= -9.0D-01, 4.1D-03, 2.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.567292 1 Dy py 30 -1.551139 1 Dy py
28 0.916147 1 Dy pz 31 -0.907127 1 Dy pz
131 0.844727 2 Cl py 51 -0.575251 1 Dy dxy
132 0.494522 2 Cl pz 93 -0.398267 1 Dy fxxy
140 -0.374071 2 Cl py 24 0.369032 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.706815D-02
MO Center= -9.0D-01, -7.1D-03, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.575941 1 Dy pz 31 -1.550859 1 Dy pz
27 -0.921992 1 Dy py 30 0.906893 1 Dy py
132 0.835793 2 Cl pz 52 -0.569767 1 Dy dxz
131 -0.488227 2 Cl py 94 -0.400412 1 Dy fxxz
25 0.372094 1 Dy pz 99 -0.372366 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.537953D-02
MO Center= 2.1D+00, -3.2D-04, -4.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.425389 2 Cl s 130 -2.641415 2 Cl px
122 -2.514890 2 Cl s 10 -1.662820 1 Dy s
29 -1.552318 1 Dy px 9 -1.033656 1 Dy s
121 0.480064 2 Cl s 59 -0.473389 1 Dy dyy
61 -0.473357 1 Dy dzz 151 0.445517 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.465713D-02
MO Center= -3.4D-01, 8.4D-05, -2.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.694966 1 Dy dyz 106 -1.772452 1 Dy gxxyz
113 -1.749516 1 Dy gyyyz 115 -1.750552 1 Dy gyzzz
53 1.727417 1 Dy dyy 55 -1.603941 1 Dy dzz
60 -1.545609 1 Dy dyz 107 0.813086 1 Dy gxxzz
112 -0.812766 1 Dy gyyyy 105 -0.785003 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.691231D-02
MO Center= -3.4D-01, 4.3D-05, 3.3D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.359053 1 Dy dyz 55 1.929627 1 Dy dzz
53 -1.826775 1 Dy dyy 106 -1.612150 1 Dy gxxyz
113 -1.591138 1 Dy gyyyz 115 -1.591210 1 Dy gyzzz
60 -1.387496 1 Dy dyz 105 0.912888 1 Dy gxxyy
116 -0.909600 1 Dy gzzzz 107 -0.890034 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.870402D-02
MO Center= 1.9D-01, -1.2D-04, 7.1D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.596024 1 Dy px 9 2.560536 1 Dy s
29 -1.281304 1 Dy px 50 1.169673 1 Dy dxx
55 -0.914328 1 Dy dzz 53 -0.892114 1 Dy dyy
139 0.817623 2 Cl px 122 -0.800820 2 Cl s
10 -0.703538 1 Dy s 114 0.698930 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.192215D-02
MO Center= -5.0D-02, 3.8D-03, 1.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.947469 1 Dy dxy 57 -2.644900 1 Dy dxy
103 -2.353267 1 Dy gxxxy 108 -2.338542 1 Dy gxyyy
110 -2.337327 1 Dy gxyzz 52 -0.777268 1 Dy dxz
131 0.769643 2 Cl py 30 -0.654193 1 Dy py
45 -0.595283 1 Dy dxy 58 0.415220 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.201036D-02
MO Center= -5.1D-02, -3.9D-03, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.950116 1 Dy dxz 58 -2.644913 1 Dy dxz
104 -2.354596 1 Dy gxxxz 109 -2.338739 1 Dy gxyyz
111 -2.339831 1 Dy gxzzz 51 0.776567 1 Dy dxy
132 0.769230 2 Cl pz 31 -0.653836 1 Dy pz
46 -0.595981 1 Dy dxz 57 -0.415235 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.381046D-01
MO Center= -1.9D-01, -1.6D-04, 5.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.464159 2 Cl s 26 -4.054729 1 Dy px
9 -4.019220 1 Dy s 122 2.937133 2 Cl s
56 -2.805308 1 Dy dxx 10 -2.205322 1 Dy s
29 -2.055689 1 Dy px 139 -1.809886 2 Cl px
53 -1.667671 1 Dy dyy 55 -1.672647 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.111134D-01
MO Center= 7.7D-02, 2.5D-04, -4.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.250110 1 Dy s 56 -5.184107 1 Dy dxx
129 4.144243 2 Cl s 59 -3.920449 1 Dy dyy
61 -3.919920 1 Dy dzz 26 -2.170425 1 Dy px
130 -2.035026 2 Cl px 8 -1.454812 1 Dy s
29 -1.131502 1 Dy px 53 -1.082323 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.497570D-01
MO Center= 1.6D+00, -5.0D-04, 5.3D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.370570 2 Cl s 9 -3.358427 1 Dy s
139 -2.897135 2 Cl px 130 1.613447 2 Cl px
53 1.540352 1 Dy dyy 55 1.537230 1 Dy dzz
121 -1.385206 2 Cl s 50 1.337717 1 Dy dxx
114 -1.222820 1 Dy gyyzz 92 -1.132229 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.566837D-01
MO Center= 1.4D+00, 1.2D-03, 1.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.439236 1 Dy fxxy 149 -1.140247 2 Cl dxy
51 0.963578 1 Dy dxy 131 0.784271 2 Cl py
108 -0.646396 1 Dy gxyyy 110 -0.646565 1 Dy gxyzz
140 -0.648425 2 Cl py 27 -0.627732 1 Dy py
24 -0.538068 1 Dy py 103 -0.533026 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.567303D-01
MO Center= 1.4D+00, -1.5D-04, -4.2D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.439179 1 Dy fxxz 150 -1.140073 2 Cl dxz
52 0.963886 1 Dy dxz 132 0.785073 2 Cl pz
109 -0.646991 1 Dy gxyyz 111 -0.646647 1 Dy gxzzz
141 -0.649720 2 Cl pz 28 -0.628600 1 Dy pz
25 -0.539180 1 Dy pz 104 -0.533130 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.614826D-01
MO Center= 1.6D+00, -1.7D-04, -4.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.046496 2 Cl dyz 96 0.930663 1 Dy fxyz
54 0.510625 1 Dy dyz 151 0.467094 2 Cl dyy
153 -0.468352 2 Cl dzz 95 0.415024 1 Dy fxyy
97 -0.416914 1 Dy fxzz 60 -0.303239 1 Dy dyz
113 -0.276805 1 Dy gyyyz 115 -0.276679 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.618734D-01
MO Center= 1.6D+00, -3.8D-04, -5.7D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.937146 2 Cl dyz 96 0.821181 1 Dy fxyz
151 -0.524507 2 Cl dyy 153 0.523901 2 Cl dzz
54 0.463650 1 Dy dyz 95 -0.459728 1 Dy fxyy
97 0.458882 1 Dy fxzz 60 -0.272675 1 Dy dyz
55 0.260215 1 Dy dzz 53 -0.258246 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205432D-01
MO Center= 1.8D+00, 2.0D-03, -2.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.880498 2 Cl pz 140 -1.390270 2 Cl py
132 -1.227483 2 Cl pz 131 0.907587 2 Cl py
138 -0.840624 2 Cl pz 137 0.621487 2 Cl py
52 -0.396378 1 Dy dxz 31 0.368631 1 Dy pz
51 0.292897 1 Dy dxy 94 0.279611 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206789D-01
MO Center= 1.8D+00, -1.2D-03, -4.2D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.880556 2 Cl py 141 1.390110 2 Cl pz
131 -1.228030 2 Cl py 132 -0.907665 2 Cl pz
137 -0.840751 2 Cl py 138 -0.621479 2 Cl pz
51 -0.398523 1 Dy dxy 30 0.367628 1 Dy py
52 -0.294738 1 Dy dxz 93 0.275865 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.604809D-01
MO Center= 2.1D+00, -1.1D-03, 4.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.003719 2 Cl s 129 -4.741722 2 Cl s
121 -3.072707 2 Cl s 9 2.374609 1 Dy s
148 -2.235413 2 Cl dxx 151 -1.637479 2 Cl dyy
153 -1.637708 2 Cl dzz 26 1.516421 1 Dy px
10 1.314696 1 Dy s 139 1.223530 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.373578D-01
MO Center= -4.4D-01, -1.6D-03, -7.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.695770 1 Dy py 98 -2.955373 1 Dy fyyy
100 -2.950093 1 Dy fyzz 27 2.916522 1 Dy py
93 -2.692132 1 Dy fxxy 25 2.226885 1 Dy pz
83 -1.972993 1 Dy fxxy 88 -1.954605 1 Dy fyyy
90 -1.955539 1 Dy fyzz 99 -1.882961 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.380607D-01
MO Center= -4.4D-01, 2.0D-03, -3.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.702984 1 Dy pz 101 -2.964063 1 Dy fzzz
99 -2.937169 1 Dy fyyz 28 2.916108 1 Dy pz
94 -2.696520 1 Dy fxxz 24 -2.229832 1 Dy py
84 -1.975562 1 Dy fxxz 89 -1.959865 1 Dy fyyz
91 -1.956958 1 Dy fzzz 22 1.833081 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.426181D-01
MO Center= -4.1D-01, 1.8D-04, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.390742 1 Dy fyyz 101 -0.859630 1 Dy fzzz
69 -0.489604 1 Dy fyyz 89 -0.249967 1 Dy fyyz
100 -0.238225 1 Dy fyzz 24 0.174756 1 Dy py
71 0.162311 1 Dy fzzz 27 0.134816 1 Dy py
93 -0.130591 1 Dy fxxy 98 -0.105330 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.431077D-01
MO Center= -4.1D-01, 7.3D-05, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482778 1 Dy fyzz 98 -0.770188 1 Dy fyyy
70 -0.489847 1 Dy fyzz 90 -0.191902 1 Dy fyzz
68 0.164051 1 Dy fyyy 101 -0.106459 1 Dy fzzz
88 0.102225 1 Dy fyyy 25 0.091932 1 Dy pz
122 -0.077536 2 Cl s 110 -0.073862 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.691198D-01
MO Center= 4.3D-01, -4.4D-04, 2.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.706460 2 Cl s 9 -8.125088 1 Dy s
26 -4.942071 1 Dy px 121 -3.611624 2 Cl s
23 -2.923783 1 Dy px 92 2.585594 1 Dy fxxx
139 -2.544114 2 Cl px 97 2.341025 1 Dy fxzz
95 2.323029 1 Dy fxyy 53 2.104221 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.858950D-01
MO Center= -1.3D-01, 2.5D-05, -2.9D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830642 1 Dy fxyz 95 1.292920 1 Dy fxyy
97 -1.235027 1 Dy fxzz 66 -0.566398 1 Dy fxyz
152 -0.445207 2 Cl dyz 54 -0.267074 1 Dy dyz
67 0.253876 1 Dy fxzz 65 -0.251962 1 Dy fxyy
86 -0.227457 1 Dy fxyz 151 -0.219174 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.889349D-01
MO Center= -1.4D-01, -1.8D-05, -6.6D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535467 1 Dy fxyz 97 1.426544 1 Dy fxzz
95 -1.412561 1 Dy fxyy 66 -0.514349 1 Dy fxyz
152 -0.393436 2 Cl dyz 65 0.288218 1 Dy fxyy
67 -0.287737 1 Dy fxzz 54 -0.237103 1 Dy dyz
153 -0.224964 2 Cl dzz 86 -0.215503 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.190383D-01
MO Center= 6.7D-01, 2.2D-05, 8.9D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.479359 1 Dy s 56 -5.805370 1 Dy dxx
59 -4.512760 1 Dy dyy 61 -4.512152 1 Dy dzz
53 -4.218836 1 Dy dyy 55 -4.223294 1 Dy dzz
95 3.770532 1 Dy fxyy 97 3.772937 1 Dy fxzz
26 -3.716880 1 Dy px 23 -3.415935 1 Dy px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.224823D+00
MO Center= -4.0D-01, 2.0D-05, -2.4D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731573 1 Dy s 4 -0.437951 1 Dy s
8 -0.410086 1 Dy s 9 -0.334849 1 Dy s
44 -0.191762 1 Dy dxx 47 -0.191750 1 Dy dyy
49 -0.191556 1 Dy dzz 1 0.176545 1 Dy s
50 0.160448 1 Dy dxx 7 -0.145929 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.319087D+00
MO Center= -3.5D-01, -2.7D-04, 3.4D-04, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.628975 1 Dy px 23 0.428010 1 Dy px
14 0.422558 1 Dy px 22 -0.288612 1 Dy pz
17 0.204730 1 Dy px 16 -0.197367 1 Dy pz
25 -0.184376 1 Dy pz 11 0.145714 1 Dy px
19 -0.098667 1 Dy pz 121 0.089141 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315939D+00
MO Center= -4.0D-01, 1.3D-03, -7.7D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.673645 1 Dy py 15 0.460787 1 Dy py
24 0.430795 1 Dy py 18 0.229935 1 Dy py
22 0.180282 1 Dy pz 12 0.158776 1 Dy py
16 0.123132 1 Dy pz 25 0.114902 1 Dy pz
19 0.061470 1 Dy pz 20 0.051859 1 Dy px
Vector 18 Occ=1.000000D+00 E=-1.314696D+00
MO Center= -3.9D-01, -1.0D-03, 5.9D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.609724 1 Dy pz 16 0.417579 1 Dy pz
25 0.391207 1 Dy pz 20 0.280793 1 Dy px
19 0.208115 1 Dy pz 23 0.191954 1 Dy px
14 0.188895 1 Dy px 21 -0.184634 1 Dy py
13 0.143836 1 Dy pz 15 -0.126610 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.821842D-01
MO Center= 1.8D+00, 6.9D-05, -3.7D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717705 2 Cl s 120 -0.401517 2 Cl s
122 0.302613 2 Cl s 119 -0.222542 2 Cl s
20 -0.155395 1 Dy px 50 0.141919 1 Dy dxx
118 0.108773 2 Cl s 14 -0.104010 1 Dy px
23 -0.096222 1 Dy px 148 0.069826 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.256797D-01
MO Center= -2.8D-01, 5.9D-04, -2.7D-03, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318954 1 Dy s 70 0.682827 1 Dy fyzz
1 -0.565619 1 Dy s 50 -0.520058 1 Dy dxx
3 0.474566 1 Dy s 53 -0.451813 1 Dy dyy
55 -0.453644 1 Dy dzz 105 0.437163 1 Dy gxxyy
107 0.437730 1 Dy gxxzz 65 -0.424860 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.961371D-01
MO Center= -4.0D-01, 2.6D-04, 3.6D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752962 1 Dy fxyz 65 -0.985109 1 Dy fxyy
67 0.984340 1 Dy fxzz 76 0.816616 1 Dy fxyz
86 0.562878 1 Dy fxyz 75 -0.458618 1 Dy fxyy
77 0.458756 1 Dy fxzz 85 -0.316187 1 Dy fxyy
87 0.316182 1 Dy fxzz 96 0.230315 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.473134D-01
MO Center= 1.4D+00, -2.0D-03, 7.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.485279 2 Cl px 50 -0.343122 1 Dy dxx
9 -0.338917 1 Dy s 65 0.313994 1 Dy fxyy
70 -0.313904 1 Dy fyzz 123 -0.311058 2 Cl px
67 0.293693 1 Dy fxzz 139 0.250011 2 Cl px
133 0.234090 2 Cl px 53 0.215993 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.242214D-01
MO Center= 1.7D+00, -2.9D-03, 6.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.492327 2 Cl py 51 0.427436 1 Dy dxy
124 -0.301180 2 Cl py 140 0.299459 2 Cl py
138 -0.234383 2 Cl pz 134 0.223986 2 Cl py
52 -0.204201 1 Dy dxz 110 -0.163334 1 Dy gxyzz
108 -0.162101 1 Dy gxyyy 125 0.143381 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.241031D-01
MO Center= 1.7D+00, 1.5D-03, 1.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.492125 2 Cl pz 52 0.427250 1 Dy dxz
125 -0.301045 2 Cl pz 141 0.299329 2 Cl pz
137 0.234878 2 Cl py 135 0.223895 2 Cl pz
51 0.203188 1 Dy dxy 109 -0.163528 1 Dy gxyyz
111 -0.161870 1 Dy gxzzz 124 -0.143682 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.649143D-01
MO Center= -3.8D-01, 5.4D-03, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.980017 1 Dy fyzz 6 -0.736184 1 Dy s
80 0.477500 1 Dy fyzz 64 0.442255 1 Dy fxxz
55 0.427729 1 Dy dzz 53 0.422878 1 Dy dyy
114 -0.350392 1 Dy gyyzz 90 0.345754 1 Dy fyzz
9 0.342423 1 Dy s 1 0.321332 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.483492D-01
MO Center= -4.1D-01, -1.7D-04, 8.4D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.904642 1 Dy fxyy 70 0.720203 1 Dy fyzz
67 0.694251 1 Dy fxzz 62 -0.532080 1 Dy fxxx
75 0.439326 1 Dy fxyy 64 0.356599 1 Dy fxxz
80 0.349490 1 Dy fyzz 77 0.336583 1 Dy fxzz
85 0.314515 1 Dy fxyy 72 -0.256186 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.467124D-01
MO Center= -4.0D-01, -6.2D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.289123 1 Dy fyyz 63 -0.912018 1 Dy fxxy
79 0.627517 1 Dy fyyz 89 0.457600 1 Dy fyyz
73 -0.443653 1 Dy fxxy 71 -0.395696 1 Dy fzzz
83 -0.325610 1 Dy fxxy 68 0.256046 1 Dy fyyy
66 0.250064 1 Dy fxyz 99 0.250810 1 Dy fyyz
Vector 28 Occ=0.000000D+00 E=-3.280437D-01
MO Center= -4.1D-01, -4.5D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.330037 1 Dy fxyz 64 0.826577 1 Dy fxxz
67 -0.741026 1 Dy fxzz 76 0.651876 1 Dy fxyz
65 0.572724 1 Dy fxyy 69 -0.552899 1 Dy fyyz
86 0.477154 1 Dy fxyz 74 0.403148 1 Dy fxxz
63 -0.362386 1 Dy fxxy 77 -0.362305 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.135344D-01
MO Center= -4.3D-01, 1.0D-02, -3.8D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005541 1 Dy fxxz 63 0.827227 1 Dy fxxy
70 -0.603609 1 Dy fyzz 66 -0.575448 1 Dy fxyz
74 0.492988 1 Dy fxxz 71 -0.475328 1 Dy fzzz
69 0.419477 1 Dy fyyz 73 0.405604 1 Dy fxxy
84 0.365942 1 Dy fxxz 83 0.300642 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.064964D-01
MO Center= -4.3D-01, -4.3D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.164325 1 Dy fxyz 63 0.921396 1 Dy fxxy
69 0.645213 1 Dy fyyz 64 -0.604037 1 Dy fxxz
67 -0.574544 1 Dy fxzz 76 0.573980 1 Dy fxyz
73 0.452701 1 Dy fxxy 86 0.423190 1 Dy fxyz
65 0.404941 1 Dy fxyy 83 0.336920 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.651296D-01
MO Center= -4.0D-01, -2.7D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.169495 1 Dy dyz 53 -0.647186 1 Dy dyy
55 0.648201 1 Dy dzz 60 0.466699 1 Dy dyz
113 -0.317956 1 Dy gyyyz 115 -0.317161 1 Dy gyzzz
106 -0.301923 1 Dy gxxyz 59 -0.257880 1 Dy dyy
61 0.258973 1 Dy dzz 36 -0.244802 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.627775D-01
MO Center= -3.9D-01, -1.8D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.286573 1 Dy dyz 53 0.585294 1 Dy dyy
55 -0.578676 1 Dy dzz 60 0.523997 1 Dy dyz
113 -0.348099 1 Dy gyyyz 106 -0.342220 1 Dy gxxyz
115 -0.343891 1 Dy gyzzz 36 -0.268811 1 Dy dyz
59 0.239352 1 Dy dyy 61 -0.234650 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.546308D-01
MO Center= -5.1D-01, 2.0D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.528503 1 Dy dxz 51 -0.783781 1 Dy dxy
58 0.634618 1 Dy dxz 104 -0.433900 1 Dy gxxxz
111 -0.431555 1 Dy gxzzz 109 -0.427214 1 Dy gxyyz
57 -0.325413 1 Dy dxy 34 -0.305684 1 Dy dxz
110 0.228612 1 Dy gxyzz 103 0.222810 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.542601D-01
MO Center= -5.1D-01, 4.2D-03, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.524763 1 Dy dxy 52 0.780513 1 Dy dxz
57 0.632363 1 Dy dxy 103 -0.432162 1 Dy gxxxy
108 -0.429766 1 Dy gxyyy 110 -0.425889 1 Dy gxyzz
58 0.323692 1 Dy dxz 33 -0.305759 1 Dy dxy
109 -0.228923 1 Dy gxyyz 104 -0.220885 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.391498D-01
MO Center= -3.8D-01, -8.9D-04, 7.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.981544 1 Dy dxx 56 0.507374 1 Dy dxx
6 -0.449192 1 Dy s 9 -0.385895 1 Dy s
122 -0.344431 2 Cl s 102 -0.285369 1 Dy gxxxx
107 -0.285830 1 Dy gxxzz 105 -0.282087 1 Dy gxxyy
139 0.242961 2 Cl px 20 0.213232 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.323067D-01
MO Center= -1.4D+00, -7.1D-03, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.049248 1 Dy s 6 0.955404 1 Dy s
8 -0.568033 1 Dy s 1 -0.385400 1 Dy s
3 0.386973 1 Dy s 4 -0.383089 1 Dy s
55 -0.376696 1 Dy dzz 53 -0.364866 1 Dy dyy
114 0.304969 1 Dy gyyzz 2 -0.291169 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.775681D-01
MO Center= -2.6D-01, 9.0D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.554050 1 Dy pz 28 0.511862 1 Dy pz
52 0.467747 1 Dy dxz 30 -0.343991 1 Dy py
27 -0.317786 1 Dy py 51 -0.290544 1 Dy dxy
22 -0.163898 1 Dy pz 58 0.154219 1 Dy dxz
141 -0.144089 2 Cl pz 138 -0.139454 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.768670D-01
MO Center= -2.7D-01, -6.3D-03, 3.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.556877 1 Dy py 27 0.508792 1 Dy py
51 0.465044 1 Dy dxy 31 0.345752 1 Dy pz
28 0.315907 1 Dy pz 52 0.288609 1 Dy dxz
21 -0.164017 1 Dy py 57 0.151845 1 Dy dxy
140 -0.142948 2 Cl py 137 -0.139076 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.099608D-01
MO Center= 1.4D+00, 2.5D-05, 2.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.165618 1 Dy px 10 1.108463 1 Dy s
122 -0.721144 2 Cl s 9 -0.615833 1 Dy s
129 -0.614043 2 Cl s 50 0.587740 1 Dy dxx
56 0.533603 1 Dy dxx 130 0.359631 2 Cl px
26 0.231129 1 Dy px 139 0.156478 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.982795D-02
MO Center= -1.9D+00, -5.3D-04, 9.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.370796 1 Dy s 10 -2.096113 1 Dy s
122 -0.668968 2 Cl s 53 -0.662240 1 Dy dyy
55 -0.660449 1 Dy dzz 29 0.644083 1 Dy px
114 0.505016 1 Dy gyyzz 6 0.476693 1 Dy s
50 -0.445211 1 Dy dxx 105 0.436621 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.152972D-02
MO Center= 2.1D+00, -6.5D-05, -5.7D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.362232 2 Cl pz 131 -0.816974 2 Cl py
52 -0.639161 1 Dy dxz 28 -0.504731 1 Dy pz
141 -0.466238 2 Cl pz 51 0.383232 1 Dy dxy
27 0.302814 1 Dy py 140 0.279599 2 Cl py
109 0.277884 1 Dy gxyyz 111 0.278730 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.134223D-02
MO Center= 2.1D+00, 1.1D-04, -3.3D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.364259 2 Cl py 132 0.818219 2 Cl pz
51 -0.636286 1 Dy dxy 27 -0.501516 1 Dy py
140 -0.466932 2 Cl py 52 -0.381711 1 Dy dxz
28 -0.300647 1 Dy pz 141 -0.280064 2 Cl pz
108 0.277364 1 Dy gxyyy 110 0.276532 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038316D-02
MO Center= 1.2D+00, 6.9D-04, -4.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.991626 2 Cl s 29 -2.046231 1 Dy px
10 -1.810372 1 Dy s 122 -1.345780 2 Cl s
9 -0.817788 1 Dy s 139 -0.674678 2 Cl px
50 -0.413568 1 Dy dxx 55 0.342764 1 Dy dzz
53 0.339061 1 Dy dyy 114 -0.249790 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.422008D-02
MO Center= -8.8D-01, 8.7D-03, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.715024 1 Dy pz 31 -1.497838 1 Dy pz
27 -1.080065 1 Dy py 30 0.943309 1 Dy py
132 0.654719 2 Cl pz 99 -0.450636 1 Dy fyyz
101 -0.450590 1 Dy fzzz 25 0.440778 1 Dy pz
52 -0.438325 1 Dy dxz 94 -0.432579 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.375111D-02
MO Center= -8.8D-01, -7.4D-03, -4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.718617 1 Dy py 30 -1.496978 1 Dy py
28 1.081948 1 Dy pz 31 -0.942408 1 Dy pz
131 0.651859 2 Cl py 98 -0.452790 1 Dy fyyy
100 -0.453183 1 Dy fyzz 24 0.443916 1 Dy py
51 -0.435225 1 Dy dxy 93 -0.433757 1 Dy fxxy
Vector 46 Occ=0.000000D+00 E=-9.961180D-03
MO Center= 2.1D+00, -1.3D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.525942 2 Cl s 130 -2.718140 2 Cl px
122 -2.425883 2 Cl s 29 -1.536293 1 Dy px
10 -1.485717 1 Dy s 9 -1.441295 1 Dy s
59 -0.476653 1 Dy dyy 61 -0.476469 1 Dy dzz
121 0.459176 2 Cl s 151 0.428345 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.725987D-02
MO Center= 4.3D-01, -6.9D-04, 2.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.975008 1 Dy s 26 2.807526 1 Dy px
50 1.175795 1 Dy dxx 55 -1.141744 1 Dy dzz
53 -1.096192 1 Dy dyy 29 -1.064990 1 Dy px
139 1.007782 2 Cl px 122 -0.977513 2 Cl s
114 0.882648 1 Dy gyyzz 10 -0.686240 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.936539D-02
MO Center= -3.3D-01, 1.1D-04, -2.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.616146 1 Dy dyz 55 2.066516 1 Dy dzz
53 -2.005154 1 Dy dyy 106 -1.740093 1 Dy gxxyz
113 -1.731750 1 Dy gyyyz 115 -1.730827 1 Dy gyzzz
60 -1.383977 1 Dy dyz 105 0.982840 1 Dy gxxyy
116 -0.986792 1 Dy gzzzz 107 -0.976349 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.067969D-02
MO Center= -3.3D-01, -1.9D-04, -1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.085259 1 Dy dyz 106 -1.974748 1 Dy gxxyz
113 -1.955267 1 Dy gyyyz 115 -1.952966 1 Dy gyzzz
53 1.864186 1 Dy dyy 55 -1.773535 1 Dy dzz
60 -1.554416 1 Dy dyz 107 0.885036 1 Dy gxxzz
112 -0.887268 1 Dy gyyyy 105 -0.873256 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.064320D-01
MO Center= -1.1D-01, 5.8D-04, -7.3D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.782408 1 Dy dxz 51 -2.493468 1 Dy dxy
58 -2.391545 1 Dy dxz 104 -2.286795 1 Dy gxxxz
109 -2.263366 1 Dy gxyyz 111 -2.266730 1 Dy gxzzz
57 1.246616 1 Dy dxy 103 1.192312 1 Dy gxxxy
110 1.188137 1 Dy gxyzz 108 1.178995 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.065925D-01
MO Center= -1.1D-01, 1.5D-04, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.779416 1 Dy dxy 52 2.490651 1 Dy dxz
57 -2.391407 1 Dy dxy 103 -2.286121 1 Dy gxxxy
108 -2.265524 1 Dy gxyyy 110 -2.262275 1 Dy gxyzz
58 -1.246508 1 Dy dxz 104 -1.191325 1 Dy gxxxz
109 -1.186846 1 Dy gxyyz 111 -1.178127 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.578827D-01
MO Center= -1.9D-01, 1.2D-04, -2.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.983424 2 Cl s 26 -4.388682 1 Dy px
56 -3.554830 1 Dy dxx 122 3.191661 2 Cl s
9 -3.148830 1 Dy s 29 -2.202140 1 Dy px
10 -2.111318 1 Dy s 130 -1.903419 2 Cl px
139 -1.872290 2 Cl px 53 -1.794565 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.438009D-01
MO Center= 1.8D+00, 2.7D-04, -1.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.754772 1 Dy s 59 -4.220370 1 Dy dyy
61 -4.218976 1 Dy dzz 56 -3.929844 1 Dy dxx
129 2.538412 2 Cl s 130 -2.305370 2 Cl px
122 -2.278046 2 Cl s 50 -2.011124 1 Dy dxx
53 -1.890444 1 Dy dyy 55 -1.894995 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.640534D-01
MO Center= 1.6D+00, -1.5D-03, -2.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.942068 2 Cl dyz 96 0.763525 1 Dy fxyz
54 0.564040 1 Dy dyz 153 0.532798 2 Cl dzz
151 -0.522498 2 Cl dyy 97 0.429367 1 Dy fxzz
95 -0.426123 1 Dy fxyy 53 -0.317278 1 Dy dyy
55 0.314881 1 Dy dzz 113 -0.306357 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.658964D-01
MO Center= 1.6D+00, -7.2D-04, 9.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.044287 2 Cl dyz 96 0.776804 1 Dy fxyz
54 0.629972 1 Dy dyz 151 0.488898 2 Cl dyy
153 -0.452934 2 Cl dzz 95 0.357960 1 Dy fxyy
97 -0.342604 1 Dy fxzz 113 -0.342406 1 Dy gyyyz
115 -0.342299 1 Dy gyzzz 60 -0.332078 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.673668D-01
MO Center= 1.1D+00, 7.4D-02, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.159834 1 Dy s 122 2.017129 2 Cl s
56 -1.885048 1 Dy dxx 139 -1.280161 2 Cl px
94 -1.104394 1 Dy fxxz 59 -1.088066 1 Dy dyy
61 -1.054719 1 Dy dzz 150 0.906030 2 Cl dxz
8 -0.849138 1 Dy s 129 0.822854 2 Cl s
Vector 57 Occ=0.000000D+00 E= 2.682162D-01
MO Center= 1.6D+00, -2.2D-02, -6.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.312840 1 Dy fxxy 149 -1.083265 2 Cl dxy
51 0.970483 1 Dy dxy 131 0.892984 2 Cl py
140 -0.836953 2 Cl py 27 -0.649342 1 Dy py
108 -0.647103 1 Dy gxyyy 110 -0.647683 1 Dy gxyzz
24 -0.605288 1 Dy py 103 -0.520453 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.691727D-01
MO Center= 2.5D-01, -5.0D-02, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.883940 1 Dy s 122 3.187720 2 Cl s
56 -3.141271 1 Dy dxx 139 -2.015914 2 Cl px
61 -1.870596 1 Dy dzz 59 -1.858356 1 Dy dyy
8 -1.419184 1 Dy s 129 1.331866 2 Cl s
121 -1.024516 2 Cl s 26 -0.924335 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.258171D-01
MO Center= 1.7D+00, -1.2D-03, 1.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.015816 2 Cl pz 132 -1.287149 2 Cl pz
140 -1.073304 2 Cl py 138 -0.895230 2 Cl pz
131 0.685142 2 Cl py 137 0.476653 2 Cl py
28 -0.467343 1 Dy pz 94 0.466452 1 Dy fxxz
52 -0.444013 1 Dy dxz 31 0.434550 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.261688D-01
MO Center= 1.7D+00, 7.1D-04, -3.9D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.014239 2 Cl py 131 -1.284434 2 Cl py
141 1.072999 2 Cl pz 137 -0.894182 2 Cl py
132 -0.684413 2 Cl pz 138 -0.476342 2 Cl pz
27 -0.472607 1 Dy py 93 0.470492 1 Dy fxxy
51 -0.437511 1 Dy dxy 30 0.434990 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.627090D-01
MO Center= 2.1D+00, -4.8D-04, 1.6D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.323856 2 Cl s 129 -4.648792 2 Cl s
121 -3.183143 2 Cl s 9 2.423743 1 Dy s
148 -2.293192 2 Cl dxx 151 -1.700284 2 Cl dyy
153 -1.700125 2 Cl dzz 10 1.320896 1 Dy s
26 1.290729 1 Dy px 139 1.117969 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.638729D-01
MO Center= -4.3D-01, 3.4D-03, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.808965 1 Dy pz 101 -2.978088 1 Dy fzzz
99 -2.962184 1 Dy fyyz 28 2.850934 1 Dy pz
94 -2.773138 1 Dy fxxz 24 -2.327387 1 Dy py
84 -2.006990 1 Dy fxxz 89 -1.988143 1 Dy fyyz
91 -1.987068 1 Dy fzzz 100 1.903377 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.646350D-01
MO Center= -4.3D-01, -2.4D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.812363 1 Dy py 98 -2.982714 1 Dy fyyy
100 -2.954547 1 Dy fyzz 27 2.851600 1 Dy py
93 -2.778716 1 Dy fxxy 25 2.326999 1 Dy pz
83 -2.009372 1 Dy fxxy 88 -1.989183 1 Dy fyyy
90 -1.991742 1 Dy fyzz 21 1.864993 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.802456D-01
MO Center= 4.4D-01, -8.0D-05, 1.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.531811 2 Cl s 9 -8.140845 1 Dy s
26 -4.969363 1 Dy px 121 -3.548836 2 Cl s
23 -3.029580 1 Dy px 92 2.619944 1 Dy fxxx
139 -2.567874 2 Cl px 95 2.378016 1 Dy fxyy
97 2.385784 1 Dy fxzz 53 2.113644 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.896686D-01
MO Center= -4.1D-01, -9.2D-04, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.402822 1 Dy fyzz 98 -0.849267 1 Dy fyyy
9 0.743649 1 Dy s 70 -0.583050 1 Dy fyzz
122 -0.425110 2 Cl s 90 -0.323526 1 Dy fyzz
26 0.297674 1 Dy px 99 0.215026 1 Dy fyyz
61 -0.202805 1 Dy dzz 59 -0.200873 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.936983D-01
MO Center= -4.1D-01, -7.3D-05, -5.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.463346 1 Dy fyyz 101 -0.800269 1 Dy fzzz
69 -0.600946 1 Dy fyyz 89 -0.303880 1 Dy fyyz
71 0.200806 1 Dy fzzz 79 -0.137169 1 Dy fyyz
91 0.115373 1 Dy fzzz 100 -0.100295 1 Dy fyzz
109 -0.061561 1 Dy gxyyz 81 0.048588 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.036978D-01
MO Center= -1.7D-01, 1.1D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.539075 1 Dy fxyz 95 -1.444367 1 Dy fxyy
97 1.435128 1 Dy fxzz 66 -0.549452 1 Dy fxyz
152 -0.369631 2 Cl dyz 65 0.311804 1 Dy fxyy
67 -0.311569 1 Dy fxzz 86 -0.250341 1 Dy fxyz
54 -0.219255 1 Dy dyz 153 -0.210857 2 Cl dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.757164 0.000000 0.000000 -0.001777 -0.000265 0.000633
2 Cl 3.644340 0.000000 0.000000 0.001777 0.000265 -0.000633
atom: 2 xyz: 1(-) wall time: 1660.6 date: Tue May 17 08:46:15 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Caching 1-el integrals
Total DFT energy = -1345.309472932027
One electron energy = -2493.877894945830
Coulomb energy = 1081.976005302239
Exchange-Corr. energy = -80.845519470603
Nuclear repulsion energy = 147.437936182167
Numeric. integr. density = 53.999999953560
Total iterative time = 15.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.258926D+00
MO Center= -4.1D-01, 1.6D-04, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721566 1 Dy s 4 -0.570768 1 Dy s
8 -0.477596 1 Dy s 3 0.268733 1 Dy s
6 0.241599 1 Dy s 9 -0.198862 1 Dy s
44 -0.170877 1 Dy dxx 47 -0.168421 1 Dy dyy
49 -0.168064 1 Dy dzz 7 -0.146394 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397496D+00
MO Center= -3.6D-01, 2.1D-04, -4.8D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.678593 1 Dy px 14 0.446111 1 Dy px
23 0.420116 1 Dy px 22 -0.274501 1 Dy pz
17 0.241078 1 Dy px 16 -0.186668 1 Dy pz
25 -0.162386 1 Dy pz 11 0.154706 1 Dy px
19 -0.105833 1 Dy pz 85 -0.074425 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392264D+00
MO Center= -4.0D-01, -6.1D-04, 7.6D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.659780 1 Dy py 15 0.448970 1 Dy py
24 0.391900 1 Dy py 22 0.263440 1 Dy pz
18 0.253402 1 Dy py 16 0.179283 1 Dy pz
25 0.156447 1 Dy pz 12 0.155604 1 Dy py
20 0.117616 1 Dy px 19 0.101228 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388506D+00
MO Center= -4.0D-01, 5.4D-04, -5.6D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.610287 1 Dy pz 16 0.415393 1 Dy pz
25 0.363767 1 Dy pz 21 -0.287170 1 Dy py
20 0.251817 1 Dy px 19 0.233444 1 Dy pz
15 -0.195449 1 Dy py 24 -0.171186 1 Dy py
14 0.165628 1 Dy px 23 0.157116 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.873707D-01
MO Center= 1.8D+00, 4.1D-05, -1.7D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720117 2 Cl s 120 -0.402941 2 Cl s
122 0.302214 2 Cl s 119 -0.223146 2 Cl s
20 -0.141893 1 Dy px 50 0.123187 1 Dy dxx
118 0.109104 2 Cl s 14 -0.092398 1 Dy px
23 -0.079648 1 Dy px 148 0.072171 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.737596D-01
MO Center= -4.0D-01, 6.4D-05, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.542456 1 Dy fyyz 79 0.702166 1 Dy fyyz
63 -0.684585 1 Dy fxxy 89 0.442314 1 Dy fyyz
71 -0.411443 1 Dy fzzz 73 -0.311561 1 Dy fxxy
64 -0.307551 1 Dy fxxz 65 -0.244082 1 Dy fxyy
68 0.229885 1 Dy fyyy 83 -0.195935 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.713756D-01
MO Center= -4.0D-01, -1.3D-05, 1.4D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.343856 1 Dy fyzz 67 0.677609 1 Dy fxzz
80 0.612015 1 Dy fyzz 68 -0.473022 1 Dy fyyy
65 0.426796 1 Dy fxyy 90 0.386116 1 Dy fyzz
62 -0.368117 1 Dy fxxx 66 -0.314729 1 Dy fxyz
77 0.309161 1 Dy fxzz 69 0.236412 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.686556D-01
MO Center= -4.0D-01, -6.0D-04, 7.6D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.502734 1 Dy fxyz 65 1.013971 1 Dy fxyy
64 0.786856 1 Dy fxxz 76 0.684344 1 Dy fxyz
63 -0.602722 1 Dy fxxy 75 0.461903 1 Dy fxyy
86 0.430529 1 Dy fxyz 67 -0.367898 1 Dy fxzz
74 0.358618 1 Dy fxxz 85 0.292324 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.622930D-01
MO Center= -4.0D-01, 4.2D-04, 2.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.142362 1 Dy fxxy 64 0.990096 1 Dy fxxz
70 -0.622633 1 Dy fyzz 73 0.520946 1 Dy fxxy
71 -0.470196 1 Dy fzzz 74 0.451481 1 Dy fxxz
69 0.419863 1 Dy fyyz 83 0.329312 1 Dy fxxy
66 -0.325686 1 Dy fxyz 84 0.285418 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.563849D-01
MO Center= -4.0D-01, -1.9D-04, -8.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.323818 1 Dy fxyz 64 -0.879686 1 Dy fxxz
63 0.853942 1 Dy fxxy 67 -0.701507 1 Dy fxzz
76 0.603981 1 Dy fxyz 69 0.520200 1 Dy fyyz
74 -0.401448 1 Dy fxxz 73 0.389710 1 Dy fxxy
86 0.381966 1 Dy fxyz 65 0.373038 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.483029D-01
MO Center= -3.9D-01, 7.2D-04, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.958260 1 Dy fxzz 70 -0.859759 1 Dy fyzz
64 -0.643349 1 Dy fxxz 65 0.645021 1 Dy fxyy
62 -0.534612 1 Dy fxxx 77 0.438269 1 Dy fxzz
80 -0.392545 1 Dy fyzz 74 -0.294136 1 Dy fxxz
75 0.295262 1 Dy fxyy 87 0.283087 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.257180D-01
MO Center= -4.0D-01, 2.1D-06, -6.6D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.765924 1 Dy fxyz 65 -1.046364 1 Dy fxyy
67 0.948119 1 Dy fxzz 76 0.808801 1 Dy fxyz
86 0.519755 1 Dy fxyz 75 -0.479332 1 Dy fxyy
77 0.434168 1 Dy fxzz 85 -0.308307 1 Dy fxyy
87 0.278694 1 Dy fxzz 64 0.203993 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.540666D-01
MO Center= 1.6D+00, 1.9D-04, -8.2D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512324 2 Cl px 50 -0.461138 1 Dy dxx
9 -0.342083 1 Dy s 123 -0.330098 2 Cl px
139 0.257121 2 Cl px 133 0.249371 2 Cl px
53 0.189373 1 Dy dyy 55 0.188003 1 Dy dzz
8 0.169941 1 Dy s 102 0.135229 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.256878D-01
MO Center= 1.7D+00, -2.2D-04, -1.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.415383 1 Dy dxz 138 0.415747 2 Cl pz
51 -0.348710 1 Dy dxy 137 -0.348877 2 Cl py
125 -0.254086 2 Cl pz 141 0.250272 2 Cl pz
124 0.213213 2 Cl py 140 -0.209962 2 Cl py
135 0.188757 2 Cl pz 134 -0.158394 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.255737D-01
MO Center= 1.7D+00, 2.5D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.415295 1 Dy dxy 137 0.415875 2 Cl py
52 0.348321 1 Dy dxz 138 0.348956 2 Cl pz
124 -0.254145 2 Cl py 140 0.250126 2 Cl py
125 -0.213255 2 Cl pz 141 0.209934 2 Cl pz
134 0.188809 2 Cl py 135 0.158431 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.817157D-01
MO Center= -5.3D-01, 1.3D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.491530 1 Dy s 50 -0.595246 1 Dy dxx
8 -0.397421 1 Dy s 56 -0.368959 1 Dy dxx
53 0.342330 1 Dy dyy 55 0.318601 1 Dy dzz
114 -0.244200 1 Dy gyyzz 5 0.216666 1 Dy s
4 -0.165436 1 Dy s 102 0.162942 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.060076D-01
MO Center= -4.1D-01, -2.7D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.406038 1 Dy dyz 55 -0.639296 1 Dy dzz
53 0.634555 1 Dy dyy 60 0.460030 1 Dy dyz
106 -0.426775 1 Dy gxxyz 113 -0.401134 1 Dy gyyyz
115 -0.402902 1 Dy gyzzz 36 -0.291663 1 Dy dyz
59 0.211209 1 Dy dyy 61 -0.205573 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.016488D-01
MO Center= -4.1D-01, 3.4D-04, -3.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.271042 1 Dy dyz 53 -0.702103 1 Dy dyy
55 0.701671 1 Dy dzz 60 0.427316 1 Dy dyz
106 -0.387278 1 Dy gxxyz 113 -0.364449 1 Dy gyyyz
115 -0.364190 1 Dy gyzzz 36 -0.261358 1 Dy dyz
61 0.236861 1 Dy dzz 59 -0.235078 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.788608D-01
MO Center= -5.3D-01, -3.0D-03, -5.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.731148 1 Dy dxy 57 0.632360 1 Dy dxy
103 -0.502779 1 Dy gxxxy 108 -0.489670 1 Dy gxyyy
110 -0.490319 1 Dy gxyzz 33 -0.361723 1 Dy dxy
52 0.340085 1 Dy dxz 45 0.210127 1 Dy dxy
140 -0.208143 2 Cl py 27 -0.177190 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.786545D-01
MO Center= -5.3D-01, 5.4D-03, 2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.728556 1 Dy dxz 58 0.631716 1 Dy dxz
104 -0.501314 1 Dy gxxxz 109 -0.489372 1 Dy gxyyz
111 -0.489109 1 Dy gxzzz 34 -0.361074 1 Dy dxz
51 -0.339154 1 Dy dxy 46 0.209646 1 Dy dxz
141 -0.208100 2 Cl pz 28 -0.175592 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.573780D-01
MO Center= -1.2D+00, 1.2D-03, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.740431 1 Dy dxx 9 0.437657 1 Dy s
26 -0.337729 1 Dy px 56 0.322411 1 Dy dxx
55 -0.298109 1 Dy dzz 53 -0.291136 1 Dy dyy
122 -0.264650 2 Cl s 20 0.260185 1 Dy px
29 -0.216612 1 Dy px 139 0.213680 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.006568D-01
MO Center= -2.4D-01, -6.8D-04, -4.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.608214 1 Dy py 51 0.509368 1 Dy dxy
30 0.471793 1 Dy py 28 0.356958 1 Dy pz
52 0.299624 1 Dy dxz 31 0.276786 1 Dy pz
21 -0.187618 1 Dy py 140 -0.158710 2 Cl py
137 -0.143389 2 Cl py 103 -0.142059 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.001152D-01
MO Center= -2.5D-01, -1.2D-03, 5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.606316 1 Dy pz 52 0.505661 1 Dy dxz
31 0.475013 1 Dy pz 27 -0.355863 1 Dy py
51 -0.296142 1 Dy dxy 30 -0.278902 1 Dy py
22 -0.187126 1 Dy pz 141 -0.157824 2 Cl pz
138 -0.143079 2 Cl pz 104 -0.141081 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.195707D-01
MO Center= 1.3D+00, 1.3D-04, 5.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.241188 1 Dy s 29 1.166245 1 Dy px
129 -0.753134 2 Cl s 122 -0.617113 2 Cl s
9 -0.562127 1 Dy s 50 0.527160 1 Dy dxx
56 0.454453 1 Dy dxx 26 0.340565 1 Dy px
130 0.300428 2 Cl px 139 0.186484 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.217701D-02
MO Center= -2.0D+00, 5.9D-04, 3.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.134413 1 Dy s 10 -1.873188 1 Dy s
29 0.762107 1 Dy px 122 -0.591268 2 Cl s
53 -0.374198 1 Dy dyy 55 -0.373262 1 Dy dzz
129 -0.338111 2 Cl s 59 -0.273033 1 Dy dyy
61 -0.273857 1 Dy dzz 139 0.248573 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.397824D-02
MO Center= 2.1D+00, 4.1D-03, -6.5D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.209235 2 Cl pz 131 -0.822560 2 Cl py
28 -0.653090 1 Dy pz 52 -0.561205 1 Dy dxz
27 0.444889 1 Dy py 141 -0.420794 2 Cl pz
51 0.381781 1 Dy dxy 140 0.286280 2 Cl py
109 0.245319 1 Dy gxyyz 111 0.244939 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.388889D-02
MO Center= 2.1D+00, -3.7D-03, -2.5D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.203361 2 Cl py 132 0.819228 2 Cl pz
27 -0.662807 1 Dy py 51 -0.556673 1 Dy dxy
28 -0.450574 1 Dy pz 140 -0.418561 2 Cl py
52 -0.378938 1 Dy dxz 141 -0.284905 2 Cl pz
108 0.242662 1 Dy gxyyy 110 0.243123 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.658150D-02
MO Center= 1.4D+00, 1.9D-03, -8.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.789569 2 Cl s 29 -1.848746 1 Dy px
10 -1.640356 1 Dy s 122 -1.410125 2 Cl s
9 -0.884148 1 Dy s 139 -0.656899 2 Cl px
53 0.407390 1 Dy dyy 55 0.404547 1 Dy dzz
50 -0.394662 1 Dy dxx 114 -0.304757 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.714974D-02
MO Center= -9.0D-01, 4.0D-03, 2.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.573015 1 Dy py 30 -1.552653 1 Dy py
28 0.921453 1 Dy pz 31 -0.909923 1 Dy pz
131 0.837556 2 Cl py 51 -0.563390 1 Dy dxy
132 0.491320 2 Cl pz 93 -0.399717 1 Dy fxxy
140 -0.372422 2 Cl py 24 0.370456 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.694631D-02
MO Center= -9.1D-01, -7.0D-03, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.581340 1 Dy pz 31 -1.552269 1 Dy pz
27 -0.927061 1 Dy py 30 0.909617 1 Dy py
132 0.829018 2 Cl pz 52 -0.558110 1 Dy dxz
131 -0.485318 2 Cl py 94 -0.401802 1 Dy fxxz
25 0.373434 1 Dy pz 99 -0.373987 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.549820D-02
MO Center= 2.1D+00, -3.0D-04, -5.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.438741 2 Cl s 130 -2.647411 2 Cl px
122 -2.502360 2 Cl s 10 -1.655859 1 Dy s
29 -1.534030 1 Dy px 9 -1.061034 1 Dy s
59 -0.477422 1 Dy dyy 61 -0.477410 1 Dy dzz
121 0.475644 2 Cl s 151 0.442929 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.491491D-02
MO Center= -3.4D-01, 1.9D-04, -2.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.699928 1 Dy dyz 106 -1.775077 1 Dy gxxyz
113 -1.751945 1 Dy gyyyz 115 -1.752968 1 Dy gyzzz
53 1.720006 1 Dy dyy 55 -1.620238 1 Dy dzz
60 -1.545486 1 Dy dyz 107 0.812093 1 Dy gxxzz
112 -0.810294 1 Dy gyyyy 105 -0.790478 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.717358D-02
MO Center= -3.4D-01, -2.0D-05, 2.6D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.375952 1 Dy dyz 55 1.910365 1 Dy dzz
53 -1.844419 1 Dy dyy 106 -1.620477 1 Dy gxxyz
113 -1.599222 1 Dy gyyyz 115 -1.599270 1 Dy gyzzz
60 -1.392493 1 Dy dyz 105 0.908134 1 Dy gxxyy
116 -0.902100 1 Dy gzzzz 107 -0.894250 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 4.005681D-02
MO Center= 1.9D-01, -1.6D-04, 7.5D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.615986 1 Dy s 26 2.602546 1 Dy px
29 -1.286002 1 Dy px 50 1.179083 1 Dy dxx
55 -0.959532 1 Dy dzz 53 -0.905202 1 Dy dyy
122 -0.841586 2 Cl s 139 0.836078 2 Cl px
10 -0.724017 1 Dy s 114 0.720613 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.247498D-02
MO Center= -5.6D-02, 3.7D-03, 1.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.962674 1 Dy dxy 57 -2.658746 1 Dy dxy
103 -2.360393 1 Dy gxxxy 108 -2.346037 1 Dy gxyyy
110 -2.344881 1 Dy gxyzz 131 0.773678 2 Cl py
52 -0.718515 1 Dy dxz 30 -0.657022 1 Dy py
45 -0.597974 1 Dy dxy 58 0.384651 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.256298D-02
MO Center= -5.7D-02, -3.7D-03, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.965314 1 Dy dxz 58 -2.658758 1 Dy dxz
104 -2.361716 1 Dy gxxxz 109 -2.346283 1 Dy gxyyz
111 -2.347331 1 Dy gxzzz 132 0.773268 2 Cl pz
51 0.717826 1 Dy dxy 31 -0.656661 1 Dy pz
46 -0.598674 1 Dy dxz 57 -0.384664 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.384158D-01
MO Center= -1.8D-01, -1.7D-04, 5.1D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.582471 2 Cl s 9 -4.135632 1 Dy s
26 -4.138508 1 Dy px 122 2.994946 2 Cl s
56 -2.828059 1 Dy dxx 10 -2.212942 1 Dy s
29 -2.070466 1 Dy px 139 -1.828864 2 Cl px
53 -1.655384 1 Dy dyy 55 -1.660257 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.110872D-01
MO Center= 1.1D-01, 2.6D-04, -8.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.269985 1 Dy s 56 -5.165886 1 Dy dxx
129 4.170178 2 Cl s 59 -3.940772 1 Dy dyy
61 -3.940270 1 Dy dzz 26 -2.164484 1 Dy px
130 -2.065293 2 Cl px 8 -1.447865 1 Dy s
29 -1.124695 1 Dy px 53 -1.090736 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.495477D-01
MO Center= 1.5D+00, -5.4D-04, 5.8D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.450712 2 Cl s 9 -3.357875 1 Dy s
139 -2.927076 2 Cl px 130 1.576933 2 Cl px
53 1.524018 1 Dy dyy 55 1.520910 1 Dy dzz
121 -1.409603 2 Cl s 50 1.352203 1 Dy dxx
114 -1.216211 1 Dy gyyzz 92 -1.127629 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.560813D-01
MO Center= 1.4D+00, 1.4D-03, 1.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.435222 1 Dy fxxy 149 -1.132664 2 Cl dxy
51 0.938145 1 Dy dxy 131 0.806541 2 Cl py
140 -0.681226 2 Cl py 27 -0.630876 1 Dy py
108 -0.633363 1 Dy gxyyy 110 -0.633546 1 Dy gxyzz
24 -0.547580 1 Dy py 103 -0.520678 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.561274D-01
MO Center= 1.4D+00, -1.6D-04, -4.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.435064 1 Dy fxxz 150 -1.132443 2 Cl dxz
52 0.938362 1 Dy dxz 132 0.807317 2 Cl pz
141 -0.682511 2 Cl pz 28 -0.631634 1 Dy pz
109 -0.633921 1 Dy gxyyz 111 -0.633558 1 Dy gxzzz
25 -0.548601 1 Dy pz 104 -0.520729 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.599625D-01
MO Center= 1.5D+00, -2.2D-04, -4.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045029 2 Cl dyz 96 0.932645 1 Dy fxyz
54 0.519035 1 Dy dyz 151 0.466187 2 Cl dyy
153 -0.468002 2 Cl dzz 97 -0.417993 1 Dy fxzz
95 0.415773 1 Dy fxyy 60 -0.306807 1 Dy dyz
113 -0.281984 1 Dy gyyyz 115 -0.281857 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.603581D-01
MO Center= 1.6D+00, -4.8D-04, -6.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.935881 2 Cl dyz 96 0.823071 1 Dy fxyz
151 -0.523844 2 Cl dyy 153 0.523090 2 Cl dzz
54 0.471149 1 Dy dyz 95 -0.460797 1 Dy fxyy
97 0.459866 1 Dy fxzz 60 -0.275872 1 Dy dyz
55 0.264495 1 Dy dzz 53 -0.262302 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205640D-01
MO Center= 1.8D+00, 2.0D-03, -2.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.873262 2 Cl pz 140 -1.393091 2 Cl py
132 -1.219710 2 Cl pz 131 0.907165 2 Cl py
138 -0.836357 2 Cl pz 137 0.621981 2 Cl py
52 -0.399305 1 Dy dxz 31 0.371313 1 Dy pz
51 0.296797 1 Dy dxy 94 0.296097 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206970D-01
MO Center= 1.8D+00, -1.2D-03, -4.3D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.873372 2 Cl py 141 1.392940 2 Cl pz
131 -1.220299 2 Cl py 132 -0.907248 2 Cl pz
137 -0.836509 2 Cl py 138 -0.621978 2 Cl pz
51 -0.401424 1 Dy dxy 30 0.370326 1 Dy py
52 -0.298631 1 Dy dxz 93 0.292362 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.601136D-01
MO Center= 2.1D+00, -1.1D-03, 4.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.027839 2 Cl s 129 -4.750870 2 Cl s
121 -3.080933 2 Cl s 9 2.386610 1 Dy s
148 -2.242530 2 Cl dxx 151 -1.640501 2 Cl dyy
153 -1.640730 2 Cl dzz 26 1.492010 1 Dy px
10 1.318162 1 Dy s 139 1.215205 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.378145D-01
MO Center= -4.4D-01, -1.6D-03, -7.6D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.696556 1 Dy py 98 -2.957034 1 Dy fyyy
100 -2.951669 1 Dy fyzz 27 2.915648 1 Dy py
93 -2.685293 1 Dy fxxy 25 2.227541 1 Dy pz
83 -1.973258 1 Dy fxxy 88 -1.954454 1 Dy fyyy
90 -1.955396 1 Dy fyzz 99 -1.882267 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.385169D-01
MO Center= -4.4D-01, 1.9D-03, -3.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.703738 1 Dy pz 101 -2.965649 1 Dy fzzz
99 -2.938919 1 Dy fyyz 28 2.915238 1 Dy pz
94 -2.689648 1 Dy fxxz 24 -2.230475 1 Dy py
84 -1.975815 1 Dy fxxz 89 -1.959690 1 Dy fyyz
91 -1.956796 1 Dy fzzz 22 1.832589 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.431992D-01
MO Center= -4.1D-01, 1.8D-04, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.392021 1 Dy fyyz 101 -0.858624 1 Dy fzzz
69 -0.489569 1 Dy fyyz 89 -0.249542 1 Dy fyyz
100 -0.236559 1 Dy fyzz 24 0.171853 1 Dy py
71 0.162331 1 Dy fzzz 27 0.132457 1 Dy py
93 -0.128090 1 Dy fxxy 98 -0.102874 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.436870D-01
MO Center= -4.1D-01, 7.7D-05, -3.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.481798 1 Dy fyzz 98 -0.771409 1 Dy fyyy
70 -0.489853 1 Dy fyzz 90 -0.192993 1 Dy fyzz
68 0.164021 1 Dy fyyy 101 -0.104368 1 Dy fzzz
88 0.101534 1 Dy fyyy 25 0.089032 1 Dy pz
110 -0.073161 1 Dy gxyzz 122 -0.072214 2 Cl s
Vector 65 Occ=0.000000D+00 E= 4.711054D-01
MO Center= 4.3D-01, -4.2D-04, 2.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.784299 2 Cl s 9 -8.309443 1 Dy s
26 -5.000345 1 Dy px 121 -3.636387 2 Cl s
23 -2.935781 1 Dy px 92 2.594511 1 Dy fxxx
139 -2.568014 2 Cl px 97 2.353025 1 Dy fxzz
95 2.334418 1 Dy fxyy 53 2.139205 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.870829D-01
MO Center= -1.3D-01, 2.4D-05, -2.2D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830725 1 Dy fxyz 95 1.293854 1 Dy fxyy
97 -1.234365 1 Dy fxzz 66 -0.566110 1 Dy fxyz
152 -0.448632 2 Cl dyz 54 -0.268702 1 Dy dyz
67 0.253784 1 Dy fxzz 65 -0.251836 1 Dy fxyy
86 -0.227601 1 Dy fxyz 151 -0.221499 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.901207D-01
MO Center= -1.4D-01, -1.7D-05, -6.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535724 1 Dy fxyz 97 1.426749 1 Dy fxzz
95 -1.412433 1 Dy fxyy 66 -0.514125 1 Dy fxyz
152 -0.396562 2 Cl dyz 65 0.288074 1 Dy fxyy
67 -0.287587 1 Dy fxzz 54 -0.238553 1 Dy dyz
153 -0.226857 2 Cl dzz 151 0.217165 2 Cl dyy
Vector 68 Occ=0.000000D+00 E= 6.207789D-01
MO Center= 6.7D-01, 1.6D-05, 9.1D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.698983 1 Dy s 56 -5.900444 1 Dy dxx
59 -4.584332 1 Dy dyy 61 -4.583732 1 Dy dzz
53 -4.306225 1 Dy dyy 55 -4.310628 1 Dy dzz
95 3.778722 1 Dy fxyy 97 3.781111 1 Dy fxzz
26 -3.746253 1 Dy px 23 -3.413054 1 Dy px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.223949D+00
MO Center= -4.0D-01, 2.1D-05, -3.6D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731574 1 Dy s 4 -0.437908 1 Dy s
8 -0.410162 1 Dy s 9 -0.335392 1 Dy s
44 -0.191855 1 Dy dxx 47 -0.191659 1 Dy dyy
49 -0.191466 1 Dy dzz 1 0.176533 1 Dy s
50 0.161291 1 Dy dxx 7 -0.146033 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318865D+00
MO Center= -3.4D-01, -1.9D-04, 2.6D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.644039 1 Dy px 23 0.439342 1 Dy px
14 0.432358 1 Dy px 22 -0.251221 1 Dy pz
17 0.209125 1 Dy px 16 -0.171759 1 Dy pz
25 -0.160431 1 Dy pz 11 0.149096 1 Dy px
121 0.094331 2 Cl s 19 -0.085897 1 Dy pz
Vector 17 Occ=1.000000D+00 E=-1.315100D+00
MO Center= -4.0D-01, 1.3D-03, -8.4D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.669483 1 Dy py 15 0.457921 1 Dy py
24 0.428219 1 Dy py 18 0.228496 1 Dy py
22 0.196096 1 Dy pz 12 0.157789 1 Dy py
16 0.133956 1 Dy pz 25 0.125071 1 Dy pz
19 0.066865 1 Dy pz 83 -0.050710 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.313956D+00
MO Center= -3.9D-01, -1.1D-03, 7.3D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.621239 1 Dy pz 16 0.425442 1 Dy pz
25 0.398653 1 Dy pz 20 0.243754 1 Dy px
19 0.212042 1 Dy pz 21 -0.199199 1 Dy py
23 0.167143 1 Dy px 14 0.163884 1 Dy px
13 0.146548 1 Dy pz 15 -0.136572 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.831903D-01
MO Center= 1.8D+00, 7.0D-05, -3.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717630 2 Cl s 120 -0.401351 2 Cl s
122 0.301726 2 Cl s 119 -0.222413 2 Cl s
20 -0.159168 1 Dy px 50 0.143103 1 Dy dxx
118 0.108712 2 Cl s 14 -0.106489 1 Dy px
23 -0.098553 1 Dy px 148 0.069606 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.248641D-01
MO Center= -2.7D-01, 6.2D-04, -2.8D-03, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.317541 1 Dy s 70 0.679907 1 Dy fyzz
1 -0.565178 1 Dy s 50 -0.521730 1 Dy dxx
3 0.473922 1 Dy s 53 -0.450119 1 Dy dyy
55 -0.451930 1 Dy dzz 105 0.437080 1 Dy gxxyy
107 0.437639 1 Dy gxxzz 65 -0.423034 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.951871D-01
MO Center= -4.0D-01, 2.7D-04, 4.2D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752978 1 Dy fxyz 65 -0.985060 1 Dy fxyy
67 0.984269 1 Dy fxzz 76 0.816625 1 Dy fxyz
86 0.562841 1 Dy fxyz 75 -0.458597 1 Dy fxyy
77 0.458722 1 Dy fxzz 85 -0.316148 1 Dy fxyy
87 0.316135 1 Dy fxzz 96 0.230563 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.482005D-01
MO Center= 1.4D+00, -1.9D-03, 7.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484271 2 Cl px 9 -0.340340 1 Dy s
50 -0.338301 1 Dy dxx 65 0.316747 1 Dy fxyy
70 -0.317009 1 Dy fyzz 123 -0.310971 2 Cl px
67 0.296532 1 Dy fxzz 139 0.249041 2 Cl px
133 0.234200 2 Cl px 53 0.220690 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.257991D-01
MO Center= 1.7D+00, -2.9D-03, 5.4D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.501088 2 Cl py 51 0.436970 1 Dy dxy
124 -0.306531 2 Cl py 140 0.304044 2 Cl py
134 0.227919 2 Cl py 138 -0.214692 2 Cl pz
52 -0.187937 1 Dy dxz 110 -0.166594 1 Dy gxyzz
108 -0.165434 1 Dy gxyyy 125 0.131331 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.256777D-01
MO Center= 1.7D+00, 1.4D-03, 2.0D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.500818 2 Cl pz 52 0.436781 1 Dy dxz
125 -0.306353 2 Cl pz 141 0.303877 2 Cl pz
135 0.227797 2 Cl pz 137 0.215236 2 Cl py
51 0.186982 1 Dy dxy 109 -0.166777 1 Dy gxyyz
111 -0.165208 1 Dy gxzzz 124 -0.131664 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.639625D-01
MO Center= -3.9D-01, 5.5D-03, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.982710 1 Dy fyzz 6 -0.732442 1 Dy s
80 0.478780 1 Dy fyzz 64 0.443318 1 Dy fxxz
55 0.426732 1 Dy dzz 53 0.421937 1 Dy dyy
114 -0.349325 1 Dy gyyzz 9 0.345842 1 Dy s
90 0.346671 1 Dy fyzz 1 0.319751 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.473895D-01
MO Center= -4.1D-01, -1.6D-04, 8.5D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.904567 1 Dy fxyy 70 0.717278 1 Dy fyzz
67 0.694715 1 Dy fxzz 62 -0.532172 1 Dy fxxx
75 0.439322 1 Dy fxyy 64 0.355410 1 Dy fxxz
80 0.348063 1 Dy fyzz 77 0.336841 1 Dy fxzz
85 0.314774 1 Dy fxyy 72 -0.256152 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.457889D-01
MO Center= -4.0D-01, -6.2D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.289824 1 Dy fyyz 63 -0.910916 1 Dy fxxy
79 0.627850 1 Dy fyyz 89 0.457827 1 Dy fyyz
73 -0.443100 1 Dy fxxy 71 -0.395922 1 Dy fzzz
83 -0.325185 1 Dy fxxy 68 0.255728 1 Dy fyyy
99 0.251133 1 Dy fyyz 66 0.249532 1 Dy fxyz
Vector 28 Occ=0.000000D+00 E=-3.271149D-01
MO Center= -4.1D-01, -4.5D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.331054 1 Dy fxyz 64 0.825732 1 Dy fxxz
67 -0.741300 1 Dy fxzz 76 0.652383 1 Dy fxyz
65 0.573141 1 Dy fxyy 69 -0.552141 1 Dy fyyz
86 0.477479 1 Dy fxyz 74 0.402721 1 Dy fxxz
63 -0.362822 1 Dy fxxy 77 -0.362449 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.126110D-01
MO Center= -4.3D-01, 1.0D-02, -3.9D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005612 1 Dy fxxz 63 0.827853 1 Dy fxxy
70 -0.603904 1 Dy fyzz 66 -0.574185 1 Dy fxyz
74 0.493005 1 Dy fxxz 71 -0.475124 1 Dy fzzz
69 0.418778 1 Dy fyyz 73 0.405895 1 Dy fxxy
84 0.365945 1 Dy fxxz 83 0.300852 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.055885D-01
MO Center= -4.3D-01, -4.3D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.163838 1 Dy fxyz 63 0.921396 1 Dy fxxy
69 0.644838 1 Dy fyyz 64 -0.604753 1 Dy fxxz
67 -0.574090 1 Dy fxzz 76 0.573744 1 Dy fxyz
73 0.452682 1 Dy fxxy 86 0.422970 1 Dy fxyz
65 0.404930 1 Dy fxyy 83 0.336900 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.645822D-01
MO Center= -4.0D-01, -2.7D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.167907 1 Dy dyz 53 -0.646366 1 Dy dyy
55 0.647478 1 Dy dzz 60 0.467721 1 Dy dyz
113 -0.317402 1 Dy gyyyz 115 -0.316604 1 Dy gyzzz
106 -0.301040 1 Dy gxxyz 59 -0.258492 1 Dy dyy
61 0.259580 1 Dy dzz 36 -0.244595 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.622373D-01
MO Center= -3.9D-01, -1.8D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.284944 1 Dy dyz 53 0.584546 1 Dy dyy
55 -0.577658 1 Dy dzz 60 0.525192 1 Dy dyz
113 -0.347495 1 Dy gyyyz 115 -0.343333 1 Dy gyzzz
106 -0.341246 1 Dy gxxyz 36 -0.268614 1 Dy dyz
59 0.239819 1 Dy dyy 61 -0.235145 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.538772D-01
MO Center= -5.1D-01, 2.1D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.526962 1 Dy dxz 51 -0.779167 1 Dy dxy
58 0.636558 1 Dy dxz 104 -0.433035 1 Dy gxxxz
111 -0.431061 1 Dy gxzzz 109 -0.426756 1 Dy gxyyz
57 -0.324817 1 Dy dxy 34 -0.305455 1 Dy dxz
110 0.227294 1 Dy gxyzz 103 0.221280 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.535168D-01
MO Center= -5.1D-01, 4.2D-03, -3.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.523453 1 Dy dxy 52 0.776097 1 Dy dxz
57 0.634369 1 Dy dxy 103 -0.431386 1 Dy gxxxy
108 -0.429344 1 Dy gxyyy 110 -0.425489 1 Dy gxyzz
58 0.323155 1 Dy dxz 33 -0.305564 1 Dy dxy
109 -0.227619 1 Dy gxyyz 104 -0.219431 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.384539D-01
MO Center= -3.6D-01, -1.1D-03, 8.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.976186 1 Dy dxx 56 0.505434 1 Dy dxx
6 -0.466165 1 Dy s 9 -0.391017 1 Dy s
122 -0.342697 2 Cl s 107 -0.288010 1 Dy gxxzz
102 -0.283191 1 Dy gxxxx 105 -0.284320 1 Dy gxxyy
139 0.244466 2 Cl px 20 0.213998 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.317718D-01
MO Center= -1.4D+00, -7.1D-03, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.038800 1 Dy s 6 0.949082 1 Dy s
8 -0.564161 1 Dy s 1 -0.382821 1 Dy s
3 0.384202 1 Dy s 4 -0.380164 1 Dy s
55 -0.378799 1 Dy dzz 53 -0.367342 1 Dy dyy
114 0.305570 1 Dy gyyzz 2 -0.289175 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.771054D-01
MO Center= -2.6D-01, 9.1D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.555583 1 Dy pz 28 0.511037 1 Dy pz
52 0.470679 1 Dy dxz 30 -0.345072 1 Dy py
27 -0.317395 1 Dy py 51 -0.292477 1 Dy dxy
22 -0.163145 1 Dy pz 58 0.158280 1 Dy dxz
141 -0.146461 2 Cl pz 138 -0.140479 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.764167D-01
MO Center= -2.6D-01, -6.3D-03, 3.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.558378 1 Dy py 27 0.508007 1 Dy py
51 0.467958 1 Dy dxy 31 0.346816 1 Dy pz
28 0.315539 1 Dy pz 52 0.290527 1 Dy dxz
21 -0.163276 1 Dy py 57 0.155887 1 Dy dxy
140 -0.145311 2 Cl py 137 -0.140098 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.096300D-01
MO Center= 1.4D+00, 3.4D-05, 2.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.163323 1 Dy px 10 1.117910 1 Dy s
122 -0.723521 2 Cl s 9 -0.630646 1 Dy s
129 -0.618702 2 Cl s 50 0.587606 1 Dy dxx
56 0.539236 1 Dy dxx 130 0.366500 2 Cl px
26 0.229915 1 Dy px 139 0.153431 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.950511D-02
MO Center= -1.9D+00, -5.9D-04, 9.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.368148 1 Dy s 10 -2.094905 1 Dy s
122 -0.684177 2 Cl s 53 -0.660980 1 Dy dyy
55 -0.659203 1 Dy dzz 29 0.646853 1 Dy px
114 0.503982 1 Dy gyyzz 6 0.476097 1 Dy s
50 -0.445174 1 Dy dxx 105 0.436785 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.192198D-02
MO Center= 2.1D+00, -8.2D-05, -2.6D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.365543 2 Cl pz 131 -0.817902 2 Cl py
52 -0.633737 1 Dy dxz 28 -0.501990 1 Dy pz
141 -0.464758 2 Cl pz 51 0.379492 1 Dy dxy
27 0.300772 1 Dy py 140 0.278352 2 Cl py
109 0.275420 1 Dy gxyyz 111 0.276256 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.173605D-02
MO Center= 2.1D+00, 1.2D-04, 9.8D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.367502 2 Cl py 132 0.819097 2 Cl pz
51 -0.630846 1 Dy dxy 27 -0.498934 1 Dy py
140 -0.465431 2 Cl py 52 -0.377953 1 Dy dxz
28 -0.298719 1 Dy pz 141 -0.278800 2 Cl pz
108 0.274885 1 Dy gxyyy 110 0.274061 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038046D-02
MO Center= 1.1D+00, 7.1D-04, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.040758 2 Cl s 29 -2.072382 1 Dy px
10 -1.821616 1 Dy s 122 -1.329259 2 Cl s
9 -0.858129 1 Dy s 139 -0.683077 2 Cl px
50 -0.410217 1 Dy dxx 55 0.342307 1 Dy dzz
53 0.338669 1 Dy dyy 114 -0.249552 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.404801D-02
MO Center= -8.8D-01, 8.8D-03, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.717228 1 Dy pz 31 -1.498637 1 Dy pz
27 -1.082096 1 Dy py 30 0.944373 1 Dy py
132 0.654000 2 Cl pz 99 -0.451416 1 Dy fyyz
101 -0.451364 1 Dy fzzz 25 0.441306 1 Dy pz
94 -0.433456 1 Dy fxxz 52 -0.430485 1 Dy dxz
Vector 45 Occ=0.000000D+00 E=-1.358499D-02
MO Center= -8.8D-01, -7.4D-03, -4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.720743 1 Dy py 30 -1.497808 1 Dy py
28 1.083909 1 Dy pz 31 -0.943474 1 Dy pz
131 0.651289 2 Cl py 98 -0.453519 1 Dy fyyy
100 -0.453919 1 Dy fyzz 24 0.444394 1 Dy py
93 -0.434612 1 Dy fxxy 51 -0.427501 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-1.000629D-02
MO Center= 2.1D+00, -1.3D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.538110 2 Cl s 130 -2.725142 2 Cl px
122 -2.412528 2 Cl s 29 -1.518150 1 Dy px
9 -1.473397 1 Dy s 10 -1.473278 1 Dy s
59 -0.481951 1 Dy dyy 61 -0.481748 1 Dy dzz
121 0.454544 2 Cl s 151 0.425436 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.876263D-02
MO Center= 4.2D-01, -3.9D-04, 2.9D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.025548 1 Dy s 26 2.802562 1 Dy px
50 1.179482 1 Dy dxx 53 -1.157215 1 Dy dyy
55 -1.128117 1 Dy dzz 29 -1.060583 1 Dy px
139 1.023803 2 Cl px 122 -1.017915 2 Cl s
114 0.899925 1 Dy gyyzz 10 -0.698149 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.963095D-02
MO Center= -3.3D-01, -1.1D-04, -2.3D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.592441 1 Dy dyz 55 2.120269 1 Dy dzz
53 -1.963745 1 Dy dyy 106 -1.728786 1 Dy gxxyz
113 -1.720383 1 Dy gyyyz 115 -1.719543 1 Dy gyzzz
60 -1.373072 1 Dy dyz 116 -1.008459 1 Dy gzzzz
105 0.989873 1 Dy gxxyy 107 -0.975465 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.094920D-02
MO Center= -3.3D-01, -3.0D-04, -1.5D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.086799 1 Dy dyz 106 -1.975640 1 Dy gxxyz
113 -1.955981 1 Dy gyyyz 115 -1.953743 1 Dy gyzzz
53 1.891225 1 Dy dyy 55 -1.739362 1 Dy dzz
60 -1.552897 1 Dy dyz 112 -0.897588 1 Dy gyyyy
107 0.885725 1 Dy gxxzz 105 -0.869266 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.069956D-01
MO Center= -1.2D-01, 5.9D-04, -9.3D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.791289 1 Dy dxz 51 -2.487854 1 Dy dxy
58 -2.401812 1 Dy dxz 104 -2.290936 1 Dy gxxxz
109 -2.267884 1 Dy gxyyz 111 -2.271232 1 Dy gxzzz
57 1.246829 1 Dy dxy 103 1.189571 1 Dy gxxxy
110 1.185639 1 Dy gxyzz 108 1.176488 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.071517D-01
MO Center= -1.2D-01, 1.6D-04, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.788291 1 Dy dxy 52 2.485027 1 Dy dxz
57 -2.401679 1 Dy dxy 103 -2.290252 1 Dy gxxxy
108 -2.270013 1 Dy gxyyy 110 -2.266780 1 Dy gxyzz
58 -1.246724 1 Dy dxz 104 -1.188577 1 Dy gxxxz
109 -1.184324 1 Dy gxyyz 111 -1.175613 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579912D-01
MO Center= -1.8D-01, 1.3D-04, -2.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.109304 2 Cl s 26 -4.471703 1 Dy px
56 -3.577992 1 Dy dxx 9 -3.254752 1 Dy s
122 3.238286 2 Cl s 29 -2.217896 1 Dy px
10 -2.122838 1 Dy s 130 -1.944840 2 Cl px
139 -1.885321 2 Cl px 53 -1.783768 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.435268D-01
MO Center= 1.8D+00, 2.7D-04, -1.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.769881 1 Dy s 59 -4.219783 1 Dy dyy
61 -4.218411 1 Dy dzz 56 -3.865993 1 Dy dxx
129 2.480576 2 Cl s 122 -2.373285 2 Cl s
130 -2.303992 2 Cl px 50 -2.052920 1 Dy dxx
53 -1.883887 1 Dy dyy 55 -1.888395 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.625758D-01
MO Center= 1.6D+00, -1.2D-03, -2.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.940309 2 Cl dyz 96 0.765250 1 Dy fxyz
54 0.571456 1 Dy dyz 153 0.530703 2 Cl dzz
151 -0.524258 2 Cl dyy 95 -0.428892 1 Dy fxyy
97 0.429816 1 Dy fxzz 53 -0.320664 1 Dy dyy
55 0.320753 1 Dy dzz 113 -0.310892 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.644657D-01
MO Center= 1.6D+00, -1.0D-03, 8.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.054023 2 Cl dyz 96 0.787141 1 Dy fxyz
54 0.645403 1 Dy dyz 151 0.477888 2 Cl dyy
153 -0.466706 2 Cl dzz 95 0.353167 1 Dy fxyy
97 -0.352241 1 Dy fxzz 113 -0.351318 1 Dy gyyyz
115 -0.351257 1 Dy gyzzz 60 -0.339408 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.668328D-01
MO Center= 1.3D+00, 5.9D-02, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.397425 1 Dy s 122 1.385426 2 Cl s
56 -1.274242 1 Dy dxx 94 -1.209521 1 Dy fxxz
150 0.989593 2 Cl dxz 139 -0.874210 2 Cl px
52 -0.860391 1 Dy dxz 132 -0.833489 2 Cl pz
141 0.788413 2 Cl pz 59 -0.721339 1 Dy dyy
Vector 57 Occ=0.000000D+00 E= 2.674962D-01
MO Center= 1.6D+00, -1.6D-02, -4.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.297021 1 Dy fxxy 149 -1.065789 2 Cl dxy
51 0.938033 1 Dy dxy 131 0.907152 2 Cl py
140 -0.862069 2 Cl py 27 -0.643628 1 Dy py
108 -0.629143 1 Dy gxyyy 110 -0.629771 1 Dy gxyzz
24 -0.606772 1 Dy py 103 -0.504299 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.692796D-01
MO Center= -5.2D-02, -4.1D-02, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.266039 1 Dy s 122 3.535684 2 Cl s
56 -3.492632 1 Dy dxx 139 -2.220844 2 Cl px
59 -2.063846 1 Dy dyy 61 -2.070153 1 Dy dzz
8 -1.564217 1 Dy s 129 1.546456 2 Cl s
121 -1.135020 2 Cl s 26 -1.058182 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.260235D-01
MO Center= 1.7D+00, -1.3D-03, 1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.010987 2 Cl pz 132 -1.280535 2 Cl pz
140 -1.065717 2 Cl py 138 -0.891759 2 Cl pz
131 0.678428 2 Cl py 28 -0.484200 1 Dy pz
94 0.485053 1 Dy fxxz 137 0.472580 2 Cl py
52 -0.452565 1 Dy dxz 31 0.438359 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.263771D-01
MO Center= 1.7D+00, 7.5D-04, -3.8D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.009391 2 Cl py 131 -1.277824 2 Cl py
141 1.065427 2 Cl pz 137 -0.890694 2 Cl py
132 -0.677718 2 Cl pz 27 -0.489396 1 Dy py
93 0.488934 1 Dy fxxy 138 -0.472273 2 Cl pz
51 -0.446157 1 Dy dxy 30 0.438778 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.623460D-01
MO Center= 2.1D+00, -4.9D-04, 1.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.347462 2 Cl s 129 -4.653156 2 Cl s
121 -3.190793 2 Cl s 9 2.428715 1 Dy s
148 -2.299903 2 Cl dxx 151 -1.702917 2 Cl dyy
153 -1.702758 2 Cl dzz 10 1.323513 1 Dy s
26 1.265786 1 Dy px 139 1.109032 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.643952D-01
MO Center= -4.3D-01, 3.4D-03, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.809775 1 Dy pz 101 -2.979887 1 Dy fzzz
99 -2.963527 1 Dy fyyz 28 2.849919 1 Dy pz
94 -2.766402 1 Dy fxxz 24 -2.327966 1 Dy py
84 -2.007569 1 Dy fxxz 89 -1.987946 1 Dy fyyz
91 -1.986829 1 Dy fzzz 100 1.904779 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.651465D-01
MO Center= -4.3D-01, -2.3D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.812995 1 Dy py 98 -2.984401 1 Dy fyyy
100 -2.955787 1 Dy fyzz 27 2.850485 1 Dy py
93 -2.771822 1 Dy fxxy 25 2.327624 1 Dy pz
83 -2.009864 1 Dy fxxy 88 -1.988847 1 Dy fyyy
90 -1.991447 1 Dy fyzz 21 1.864383 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.822506D-01
MO Center= 4.4D-01, -7.5D-05, 1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.611690 2 Cl s 9 -8.322467 1 Dy s
26 -5.021284 1 Dy px 121 -3.574699 2 Cl s
23 -3.037509 1 Dy px 92 2.625376 1 Dy fxxx
139 -2.590655 2 Cl px 95 2.385533 1 Dy fxyy
97 2.393145 1 Dy fxzz 53 2.148717 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.902242D-01
MO Center= -4.1D-01, -8.8D-04, -2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.402464 1 Dy fyzz 98 -0.848996 1 Dy fyyy
9 0.807241 1 Dy s 70 -0.582988 1 Dy fyzz
122 -0.490705 2 Cl s 26 0.332108 1 Dy px
90 -0.323722 1 Dy fyzz 61 -0.217799 1 Dy dzz
59 -0.215985 1 Dy dyy 99 0.216210 1 Dy fyyz
Vector 66 Occ=0.000000D+00 E= 4.942349D-01
MO Center= -4.1D-01, -8.4D-05, -5.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.462918 1 Dy fyyz 101 -0.800861 1 Dy fzzz
69 -0.601009 1 Dy fyyz 89 -0.304584 1 Dy fyyz
71 0.200816 1 Dy fzzz 79 -0.137212 1 Dy fyyz
91 0.115106 1 Dy fzzz 100 -0.102705 1 Dy fyzz
109 -0.060966 1 Dy gxyyz 81 0.048508 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.048814D-01
MO Center= -1.7D-01, 1.0D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.539650 1 Dy fxyz 95 -1.443969 1 Dy fxyy
97 1.435592 1 Dy fxzz 66 -0.549271 1 Dy fxyz
152 -0.372928 2 Cl dyz 65 0.311651 1 Dy fxyy
67 -0.311385 1 Dy fxzz 86 -0.250479 1 Dy fxyz
54 -0.221330 1 Dy dyz 153 -0.212873 2 Cl dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.757164 0.000000 0.000000 0.001774 -0.000271 0.000649
2 Cl 3.624340 0.000000 0.000000 -0.001774 0.000271 -0.000649
atom: 2 xyz: 2(+) wall time: 1686.9 date: Tue May 17 08:46:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Caching 1-el integrals
Total DFT energy = -1345.309481332889
One electron energy = -2493.200701753363
Coulomb energy = 1081.633476195497
Exchange-Corr. energy = -80.844076131433
Nuclear repulsion energy = 147.101820356411
Numeric. integr. density = 53.999999947045
Total iterative time = 17.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.259370D+00
MO Center= -4.1D-01, 1.5D-04, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721569 1 Dy s 4 -0.570793 1 Dy s
8 -0.477595 1 Dy s 3 0.268746 1 Dy s
6 0.241639 1 Dy s 9 -0.198639 1 Dy s
44 -0.170837 1 Dy dxx 47 -0.168446 1 Dy dyy
49 -0.168094 1 Dy dzz 7 -0.146368 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397669D+00
MO Center= -3.6D-01, 3.0D-04, -5.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.674670 1 Dy px 14 0.443666 1 Dy px
23 0.417124 1 Dy px 22 -0.284024 1 Dy pz
17 0.239918 1 Dy px 16 -0.193151 1 Dy pz
25 -0.168031 1 Dy pz 11 0.153856 1 Dy px
19 -0.109481 1 Dy pz 85 -0.073627 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392701D+00
MO Center= -4.0D-01, -6.0D-04, 7.6D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.660671 1 Dy py 15 0.449578 1 Dy py
24 0.392383 1 Dy py 22 0.259699 1 Dy pz
18 0.253743 1 Dy py 16 0.176740 1 Dy pz
12 0.155814 1 Dy py 25 0.154202 1 Dy pz
20 0.121195 1 Dy px 19 0.099795 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388905D+00
MO Center= -4.0D-01, 5.2D-04, -5.0D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.607553 1 Dy pz 16 0.413540 1 Dy pz
25 0.362098 1 Dy pz 21 -0.285145 1 Dy py
20 0.260949 1 Dy px 19 0.232395 1 Dy pz
15 -0.194087 1 Dy py 14 0.171700 1 Dy px
24 -0.169945 1 Dy py 23 0.162543 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.868213D-01
MO Center= 1.8D+00, 5.0D-03, -1.7D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720062 2 Cl s 120 -0.402971 2 Cl s
122 0.302670 2 Cl s 119 -0.223184 2 Cl s
20 -0.140272 1 Dy px 50 0.122785 1 Dy dxx
118 0.109120 2 Cl s 14 -0.091337 1 Dy px
23 -0.078792 1 Dy px 148 0.072268 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.742342D-01
MO Center= -4.0D-01, 5.5D-05, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.543042 1 Dy fyyz 79 0.702441 1 Dy fyyz
63 -0.683474 1 Dy fxxy 89 0.442488 1 Dy fyyz
71 -0.411891 1 Dy fzzz 73 -0.311056 1 Dy fxxy
64 -0.306792 1 Dy fxxz 65 -0.243915 1 Dy fxyy
68 0.229312 1 Dy fyyy 83 -0.195618 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.718496D-01
MO Center= -4.0D-01, -1.3D-06, 1.4D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.344435 1 Dy fyzz 67 0.677432 1 Dy fxzz
80 0.612288 1 Dy fyzz 68 -0.473373 1 Dy fyyy
65 0.426014 1 Dy fxyy 90 0.386299 1 Dy fyzz
62 -0.367795 1 Dy fxxx 66 -0.316152 1 Dy fxyz
77 0.309069 1 Dy fxzz 69 0.235041 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.691217D-01
MO Center= -4.0D-01, -5.9D-04, 7.8D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.503855 1 Dy fxyz 65 1.014169 1 Dy fxyy
64 0.786413 1 Dy fxxz 76 0.684862 1 Dy fxyz
63 -0.602333 1 Dy fxxy 75 0.461990 1 Dy fxyy
86 0.430867 1 Dy fxyz 67 -0.367901 1 Dy fxzz
74 0.358419 1 Dy fxxz 85 0.292334 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.627559D-01
MO Center= -4.0D-01, 4.2D-04, 2.0D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.142787 1 Dy fxxy 64 0.990392 1 Dy fxxz
70 -0.622658 1 Dy fyzz 73 0.521142 1 Dy fxxy
71 -0.469846 1 Dy fzzz 74 0.451619 1 Dy fxxz
69 0.418509 1 Dy fyyz 83 0.329439 1 Dy fxxy
66 -0.326631 1 Dy fxyz 84 0.285507 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.568483D-01
MO Center= -4.0D-01, -1.9D-04, -8.2D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.321475 1 Dy fxyz 64 -0.880224 1 Dy fxxz
63 0.854885 1 Dy fxxy 67 -0.701540 1 Dy fxzz
76 0.602919 1 Dy fxyz 69 0.520682 1 Dy fyyz
74 -0.401696 1 Dy fxxz 73 0.390142 1 Dy fxxy
86 0.381299 1 Dy fxyz 65 0.373102 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.487493D-01
MO Center= -3.9D-01, 7.6D-04, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.958760 1 Dy fxzz 70 -0.858840 1 Dy fyzz
64 -0.643555 1 Dy fxxz 65 0.645341 1 Dy fxyy
62 -0.534880 1 Dy fxxx 77 0.438484 1 Dy fxzz
80 -0.392131 1 Dy fyzz 74 -0.294232 1 Dy fxxz
75 0.295391 1 Dy fxyy 87 0.283076 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.261927D-01
MO Center= -4.0D-01, 4.1D-06, -7.7D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.766325 1 Dy fxyz 65 -1.046398 1 Dy fxyy
67 0.947717 1 Dy fxzz 76 0.808992 1 Dy fxyz
86 0.519890 1 Dy fxyz 75 -0.479349 1 Dy fxyy
77 0.433987 1 Dy fxzz 85 -0.308318 1 Dy fxyy
87 0.278591 1 Dy fxzz 64 0.203577 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.535918D-01
MO Center= 1.6D+00, 4.8D-03, -8.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512553 2 Cl px 50 -0.461365 1 Dy dxx
9 -0.342243 1 Dy s 123 -0.329906 2 Cl px
139 0.257489 2 Cl px 133 0.249128 2 Cl px
53 0.188717 1 Dy dyy 55 0.187343 1 Dy dzz
8 0.169822 1 Dy s 102 0.135797 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.249131D-01
MO Center= 1.7D+00, 4.6D-03, -1.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.417890 1 Dy dxz 138 0.419103 2 Cl pz
51 -0.344116 1 Dy dxy 137 -0.344964 2 Cl py
125 -0.256134 2 Cl pz 141 0.252621 2 Cl pz
124 0.210819 2 Cl py 140 -0.207880 2 Cl py
135 0.190291 2 Cl pz 109 -0.156190 1 Dy gxyyz
Vector 29 Occ=1.000000D+00 E=-5.247996D-01
MO Center= 1.7D+00, 5.0D-03, 1.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.417793 1 Dy dxy 137 0.419230 2 Cl py
52 0.343731 1 Dy dxz 138 0.345043 2 Cl pz
124 -0.256191 2 Cl py 140 0.252475 2 Cl py
125 -0.210860 2 Cl pz 141 0.207849 2 Cl pz
134 0.190342 2 Cl py 110 -0.156199 1 Dy gxyzz
Vector 30 Occ=1.000000D+00 E=-3.819296D-01
MO Center= -5.3D-01, 1.1D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.493582 1 Dy s 50 -0.596674 1 Dy dxx
8 -0.397717 1 Dy s 56 -0.369383 1 Dy dxx
53 0.342964 1 Dy dyy 55 0.319053 1 Dy dzz
114 -0.244630 1 Dy gyyzz 5 0.216681 1 Dy s
4 -0.165473 1 Dy s 102 0.163820 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.063158D-01
MO Center= -4.1D-01, -2.8D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.405935 1 Dy dyz 55 -0.640203 1 Dy dzz
53 0.635327 1 Dy dyy 60 0.459211 1 Dy dyz
106 -0.426986 1 Dy gxxyz 113 -0.401121 1 Dy gyyyz
115 -0.402888 1 Dy gyzzz 36 -0.291601 1 Dy dyz
59 0.211144 1 Dy dyy 61 -0.205481 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.019554D-01
MO Center= -4.1D-01, 3.3D-04, -3.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.272923 1 Dy dyz 53 -0.701962 1 Dy dyy
55 0.701584 1 Dy dzz 60 0.427208 1 Dy dyz
106 -0.388089 1 Dy gxxyz 113 -0.365009 1 Dy gyyyz
115 -0.364752 1 Dy gyzzz 36 -0.261702 1 Dy dyz
61 0.236430 1 Dy dzz 59 -0.234617 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.792523D-01
MO Center= -5.3D-01, -1.9D-03, 3.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.724677 1 Dy dxy 57 0.628787 1 Dy dxy
103 -0.501135 1 Dy gxxxy 108 -0.487788 1 Dy gxyyy
110 -0.488547 1 Dy gxyzz 52 0.378537 1 Dy dxz
33 -0.360360 1 Dy dxy 45 0.209386 1 Dy dxy
140 -0.206142 2 Cl py 27 -0.175961 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.790514D-01
MO Center= -5.3D-01, 4.0D-03, 2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.722307 1 Dy dxz 58 0.628186 1 Dy dxz
104 -0.499711 1 Dy gxxxz 109 -0.487662 1 Dy gxyyz
111 -0.487281 1 Dy gxzzz 51 -0.377710 1 Dy dxy
34 -0.359762 1 Dy dxz 46 0.208943 1 Dy dxz
141 -0.206094 2 Cl pz 28 -0.174289 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.578406D-01
MO Center= -1.2D+00, -9.8D-04, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.743984 1 Dy dxx 9 0.436535 1 Dy s
26 -0.337463 1 Dy px 56 0.322541 1 Dy dxx
55 -0.299043 1 Dy dzz 53 -0.291961 1 Dy dyy
122 -0.264549 2 Cl s 20 0.259047 1 Dy px
29 -0.215499 1 Dy px 139 0.213318 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.009009D-01
MO Center= -2.5D-01, -4.4D-04, -4.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.607623 1 Dy py 51 0.507284 1 Dy dxy
30 0.470428 1 Dy py 28 0.358406 1 Dy pz
52 0.299853 1 Dy dxz 31 0.277384 1 Dy pz
21 -0.187818 1 Dy py 140 -0.157227 2 Cl py
137 -0.142666 2 Cl py 103 -0.141558 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.003571D-01
MO Center= -2.5D-01, -8.6D-04, 5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.605733 1 Dy pz 52 0.503556 1 Dy dxz
31 0.473658 1 Dy pz 27 -0.357311 1 Dy py
51 -0.296424 1 Dy dxy 30 -0.279496 1 Dy py
22 -0.187328 1 Dy pz 141 -0.156336 2 Cl pz
138 -0.142355 2 Cl pz 104 -0.140575 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.197381D-01
MO Center= 1.3D+00, 4.0D-03, 5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.230083 1 Dy s 29 1.169126 1 Dy px
129 -0.752191 2 Cl s 122 -0.616577 2 Cl s
9 -0.546187 1 Dy s 50 0.527715 1 Dy dxx
56 0.451234 1 Dy dxx 26 0.341370 1 Dy px
130 0.299091 2 Cl px 139 0.188537 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.238718D-02
MO Center= -2.0D+00, -2.9D-03, 3.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.133551 1 Dy s 10 -1.880021 1 Dy s
29 0.754129 1 Dy px 122 -0.583138 2 Cl s
53 -0.374044 1 Dy dyy 55 -0.373102 1 Dy dzz
129 -0.331143 2 Cl s 59 -0.273726 1 Dy dyy
61 -0.274546 1 Dy dzz 139 0.247643 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.379122D-02
MO Center= 2.1D+00, 9.8D-03, -6.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.209171 2 Cl pz 131 -0.815519 2 Cl py
28 -0.659692 1 Dy pz 52 -0.563740 1 Dy dxz
27 0.445520 1 Dy py 141 -0.421860 2 Cl pz
51 0.380297 1 Dy dxy 140 0.284574 2 Cl py
109 0.246424 1 Dy gxyyz 111 0.246047 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.370215D-02
MO Center= 2.1D+00, 1.7D-03, -2.6D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.203136 2 Cl py 132 0.812051 2 Cl pz
27 -0.669637 1 Dy py 51 -0.559042 1 Dy dxy
28 -0.451370 1 Dy pz 140 -0.419548 2 Cl py
52 -0.377311 1 Dy dxz 141 -0.283135 2 Cl pz
108 0.243696 1 Dy gxyyy 110 0.244154 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.656755D-02
MO Center= 1.4D+00, 6.1D-03, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.767422 2 Cl s 29 -1.836192 1 Dy px
10 -1.634117 1 Dy s 122 -1.418347 2 Cl s
9 -0.866901 1 Dy s 139 -0.652591 2 Cl px
53 0.407819 1 Dy dyy 55 0.404966 1 Dy dzz
50 -0.395979 1 Dy dxx 114 -0.305148 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.721042D-02
MO Center= -9.0D-01, 2.9D-03, 2.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.567548 1 Dy py 30 -1.549349 1 Dy py
28 0.923287 1 Dy pz 31 -0.912927 1 Dy pz
131 0.839708 2 Cl py 51 -0.568362 1 Dy dxy
132 0.495246 2 Cl pz 93 -0.398329 1 Dy fxxy
140 -0.372611 2 Cl py 24 0.369129 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.700779D-02
MO Center= -9.0D-01, -8.2D-03, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.576047 1 Dy pz 31 -1.548996 1 Dy pz
27 -0.929001 1 Dy py 30 0.912621 1 Dy py
132 0.830961 2 Cl pz 52 -0.562953 1 Dy dxz
131 -0.489141 2 Cl py 94 -0.400444 1 Dy fxxz
25 0.372152 1 Dy pz 99 -0.372566 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.544032D-02
MO Center= 2.1D+00, 5.4D-03, -5.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.432163 2 Cl s 130 -2.644401 2 Cl px
122 -2.508638 2 Cl s 10 -1.659394 1 Dy s
29 -1.543229 1 Dy px 9 -1.047345 1 Dy s
121 0.477856 2 Cl s 59 -0.475393 1 Dy dyy
61 -0.475377 1 Dy dzz 151 0.444230 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.478462D-02
MO Center= -3.4D-01, 3.0D-04, -2.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.694721 1 Dy dyz 106 -1.772461 1 Dy gxxyz
113 -1.749440 1 Dy gyyyz 115 -1.750466 1 Dy gyzzz
53 1.724725 1 Dy dyy 55 -1.614676 1 Dy dzz
60 -1.544459 1 Dy dyz 107 0.813240 1 Dy gxxzz
112 -0.812073 1 Dy gyyyy 105 -0.788823 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.704119D-02
MO Center= -3.4D-01, 1.4D-04, 2.9D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.372603 1 Dy dyz 55 1.916028 1 Dy dzz
53 -1.836090 1 Dy dyy 106 -1.618771 1 Dy gxxyz
113 -1.597595 1 Dy gyyyz 115 -1.597653 1 Dy gyzzz
60 -1.392124 1 Dy dyz 105 0.909143 1 Dy gxxyy
116 -0.904162 1 Dy gzzzz 107 -0.891840 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.937768D-02
MO Center= 1.9D-01, 1.3D-03, 7.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.588839 1 Dy s 26 2.600112 1 Dy px
29 -1.284012 1 Dy px 50 1.174672 1 Dy dxx
55 -0.940611 1 Dy dzz 53 -0.895221 1 Dy dyy
139 0.827078 2 Cl px 122 -0.821456 2 Cl s
10 -0.713909 1 Dy s 114 0.709863 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.220098D-02
MO Center= -5.3D-02, 4.2D-03, 1.1D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.964043 1 Dy dxy 57 -2.656602 1 Dy dxy
103 -2.361099 1 Dy gxxxy 108 -2.346514 1 Dy gxyyy
110 -2.345374 1 Dy gxyzz 131 0.773006 2 Cl py
52 -0.686161 1 Dy dxz 30 -0.656791 1 Dy py
45 -0.597708 1 Dy dxy 140 0.368749 2 Cl py
Vector 50 Occ=0.000000D+00 E= 9.228302D-02
MO Center= -5.4D-02, -2.9D-03, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.966804 1 Dy dxz 58 -2.656674 1 Dy dxz
104 -2.362484 1 Dy gxxxz 109 -2.346841 1 Dy gxyyz
111 -2.347861 1 Dy gxzzz 132 0.772627 2 Cl pz
51 0.685376 1 Dy dxy 31 -0.656441 1 Dy pz
46 -0.598417 1 Dy dxz 141 0.368811 2 Cl pz
Vector 51 Occ=0.000000D+00 E= 1.382612D-01
MO Center= -1.9D-01, 3.7D-04, 5.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.522823 2 Cl s 9 -4.076961 1 Dy s
26 -4.096314 1 Dy px 122 2.965857 2 Cl s
56 -2.816627 1 Dy dxx 10 -2.209123 1 Dy s
29 -2.063038 1 Dy px 139 -1.819303 2 Cl px
53 -1.661601 1 Dy dyy 55 -1.666577 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.111002D-01
MO Center= 9.5D-02, 1.4D-03, -6.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.259700 1 Dy s 56 -5.175196 1 Dy dxx
129 4.157742 2 Cl s 59 -3.930566 1 Dy dyy
61 -3.930047 1 Dy dzz 26 -2.167843 1 Dy px
130 -2.050355 2 Cl px 8 -1.451323 1 Dy s
29 -1.128247 1 Dy px 53 -1.086625 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.496461D-01
MO Center= 1.5D+00, 3.9D-03, 5.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.410739 2 Cl s 9 -3.357400 1 Dy s
139 -2.912130 2 Cl px 130 1.595279 2 Cl px
53 1.532153 1 Dy dyy 55 1.529066 1 Dy dzz
121 -1.397467 2 Cl s 50 1.345009 1 Dy dxx
114 -1.219523 1 Dy gyyzz 92 -1.129878 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.563816D-01
MO Center= 1.4D+00, 5.4D-03, 1.3D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.440335 1 Dy fxxy 149 -1.138945 2 Cl dxy
51 0.953007 1 Dy dxy 131 0.797175 2 Cl py
140 -0.666303 2 Cl py 108 -0.641318 1 Dy gxyyy
110 -0.641453 1 Dy gxyzz 27 -0.630700 1 Dy py
24 -0.543996 1 Dy py 103 -0.528025 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.564260D-01
MO Center= 1.4D+00, 4.1D-03, -4.4D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.440297 1 Dy fxxz 150 -1.138745 2 Cl dxz
52 0.953337 1 Dy dxz 132 0.797966 2 Cl pz
141 -0.667581 2 Cl pz 109 -0.641912 1 Dy gxyyz
111 -0.641574 1 Dy gxzzz 28 -0.631559 1 Dy pz
25 -0.545119 1 Dy pz 104 -0.528146 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.607205D-01
MO Center= 1.6D+00, 4.2D-03, -4.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045601 2 Cl dyz 96 0.931524 1 Dy fxyz
54 0.514756 1 Dy dyz 151 0.466703 2 Cl dyy
153 -0.468280 2 Cl dzz 97 -0.417550 1 Dy fxzz
95 0.415463 1 Dy fxyy 60 -0.304974 1 Dy dyz
113 -0.279354 1 Dy gyyyz 115 -0.279226 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.611135D-01
MO Center= 1.6D+00, 4.0D-03, -6.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936668 2 Cl dyz 96 0.822310 1 Dy fxyz
151 -0.524054 2 Cl dyy 153 0.523447 2 Cl dzz
54 0.467521 1 Dy dyz 95 -0.460164 1 Dy fxyy
97 0.459346 1 Dy fxzz 60 -0.274336 1 Dy dyz
55 0.262219 1 Dy dzz 53 -0.260340 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205484D-01
MO Center= 1.8D+00, 7.0D-03, -2.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.884177 2 Cl pz 140 -1.381848 2 Cl py
132 -1.228354 2 Cl pz 131 0.900959 2 Cl py
138 -0.841754 2 Cl pz 137 0.617345 2 Cl py
52 -0.399308 1 Dy dxz 31 0.371396 1 Dy pz
51 0.292678 1 Dy dxy 94 0.288949 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206819D-01
MO Center= 1.8D+00, 3.9D-03, -3.7D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.884260 2 Cl py 141 1.381712 2 Cl pz
131 -1.228925 2 Cl py 132 -0.901064 2 Cl pz
137 -0.841892 2 Cl py 138 -0.617348 2 Cl pz
51 -0.401443 1 Dy dxy 30 0.370403 1 Dy py
52 -0.294507 1 Dy dxz 93 0.285212 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.602951D-01
MO Center= 2.1D+00, 4.5D-03, 4.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.015666 2 Cl s 129 -4.746441 2 Cl s
121 -3.076785 2 Cl s 9 2.381041 1 Dy s
148 -2.238939 2 Cl dxx 151 -1.638982 2 Cl dyy
153 -1.639212 2 Cl dzz 26 1.504299 1 Dy px
10 1.316442 1 Dy s 139 1.219444 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.375837D-01
MO Center= -4.4D-01, -1.7D-03, -7.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.691233 1 Dy py 98 -2.952268 1 Dy fyyy
100 -2.946919 1 Dy fyzz 27 2.912173 1 Dy py
93 -2.685133 1 Dy fxxy 25 2.235312 1 Dy pz
83 -1.970500 1 Dy fxxy 88 -1.951922 1 Dy fyyy
90 -1.952864 1 Dy fyzz 99 -1.888889 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.382863D-01
MO Center= -4.4D-01, 1.8D-03, -3.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.698465 1 Dy pz 101 -2.961060 1 Dy fzzz
99 -2.933810 1 Dy fyyz 28 2.911831 1 Dy pz
94 -2.689531 1 Dy fxxz 24 -2.238327 1 Dy py
84 -1.973085 1 Dy fxxz 89 -1.957224 1 Dy fyyz
91 -1.954281 1 Dy fzzz 22 1.830419 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.429053D-01
MO Center= -4.1D-01, 1.7D-04, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391607 1 Dy fyyz 101 -0.858782 1 Dy fzzz
69 -0.489564 1 Dy fyyz 89 -0.249535 1 Dy fyyz
100 -0.239748 1 Dy fyzz 24 0.173213 1 Dy py
71 0.162318 1 Dy fzzz 27 0.133565 1 Dy py
93 -0.129198 1 Dy fxxy 98 -0.103244 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.433935D-01
MO Center= -4.1D-01, 6.5D-05, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482190 1 Dy fyzz 98 -0.770777 1 Dy fyyy
70 -0.489830 1 Dy fyzz 90 -0.192440 1 Dy fyzz
68 0.164027 1 Dy fyyy 101 -0.106072 1 Dy fzzz
88 0.101866 1 Dy fyyy 25 0.090272 1 Dy pz
122 -0.074792 2 Cl s 110 -0.073571 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.701099D-01
MO Center= 4.3D-01, 1.4D-03, 2.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.745011 2 Cl s 9 -8.216603 1 Dy s
26 -4.971131 1 Dy px 121 -3.623892 2 Cl s
23 -2.929854 1 Dy px 92 2.590084 1 Dy fxxx
139 -2.556013 2 Cl px 97 2.347036 1 Dy fxzz
95 2.328854 1 Dy fxyy 53 2.121591 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.864855D-01
MO Center= -1.3D-01, 6.3D-04, -2.7D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830280 1 Dy fxyz 95 1.293503 1 Dy fxyy
97 -1.235014 1 Dy fxzz 66 -0.566171 1 Dy fxyz
152 -0.446841 2 Cl dyz 54 -0.267861 1 Dy dyz
67 0.253879 1 Dy fxzz 65 -0.251947 1 Dy fxyy
86 -0.227487 1 Dy fxyz 151 -0.220343 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.895235D-01
MO Center= -1.4D-01, 5.7D-04, -6.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.536060 1 Dy fxyz 97 1.426484 1 Dy fxzz
95 -1.412232 1 Dy fxyy 66 -0.514339 1 Dy fxyz
152 -0.395064 2 Cl dyz 65 0.288098 1 Dy fxyy
67 -0.287621 1 Dy fxzz 54 -0.237852 1 Dy dyz
153 -0.225866 2 Cl dzz 86 -0.215621 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.199117D-01
MO Center= 6.7D-01, 2.5D-03, 9.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.588735 1 Dy s 56 -5.852644 1 Dy dxx
59 -4.548393 1 Dy dyy 61 -4.547779 1 Dy dzz
53 -4.262234 1 Dy dyy 55 -4.266685 1 Dy dzz
95 3.774579 1 Dy fxyy 97 3.776999 1 Dy fxzz
26 -3.731427 1 Dy px 23 -3.414515 1 Dy px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.224389D+00
MO Center= -4.0D-01, 1.8D-05, -3.0D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731574 1 Dy s 4 -0.437928 1 Dy s
8 -0.410126 1 Dy s 9 -0.335117 1 Dy s
44 -0.191804 1 Dy dxx 47 -0.191706 1 Dy dyy
49 -0.191515 1 Dy dzz 1 0.176540 1 Dy s
50 0.160866 1 Dy dxx 7 -0.145980 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318966D+00
MO Center= -3.4D-01, -9.1D-05, 3.1D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.636908 1 Dy px 23 0.433947 1 Dy px
14 0.427729 1 Dy px 22 -0.269468 1 Dy pz
17 0.207058 1 Dy px 16 -0.184257 1 Dy pz
25 -0.172119 1 Dy pz 11 0.147498 1 Dy px
19 -0.092130 1 Dy pz 121 0.091776 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315524D+00
MO Center= -4.0D-01, 1.3D-03, -8.2D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.670499 1 Dy py 15 0.458623 1 Dy py
24 0.428826 1 Dy py 18 0.228850 1 Dy py
22 0.192324 1 Dy pz 12 0.158031 1 Dy py
16 0.131375 1 Dy pz 25 0.122637 1 Dy pz
19 0.065580 1 Dy pz 83 -0.050766 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.314334D+00
MO Center= -3.9D-01, -1.0D-03, 6.8D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.614764 1 Dy pz 16 0.421021 1 Dy pz
25 0.394471 1 Dy pz 20 0.262199 1 Dy px
19 0.209836 1 Dy pz 21 -0.195408 1 Dy py
23 0.179500 1 Dy px 14 0.176343 1 Dy px
13 0.145023 1 Dy pz 15 -0.133989 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.826931D-01
MO Center= 1.8D+00, 5.0D-03, -3.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717669 2 Cl s 120 -0.401435 2 Cl s
122 0.302172 2 Cl s 119 -0.222478 2 Cl s
20 -0.157271 1 Dy px 50 0.142498 1 Dy dxx
118 0.108743 2 Cl s 14 -0.105244 1 Dy px
23 -0.097379 1 Dy px 148 0.069721 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.252837D-01
MO Center= -2.8D-01, 9.1D-04, -2.8D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318268 1 Dy s 70 0.680924 1 Dy fyzz
1 -0.565406 1 Dy s 50 -0.520879 1 Dy dxx
3 0.474255 1 Dy s 53 -0.450982 1 Dy dyy
55 -0.452810 1 Dy dzz 105 0.437119 1 Dy gxxyy
107 0.437689 1 Dy gxxzz 65 -0.424245 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.956646D-01
MO Center= -4.0D-01, 2.9D-04, 3.9D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.753302 1 Dy fxyz 65 -0.984988 1 Dy fxyy
67 0.984150 1 Dy fxzz 76 0.816770 1 Dy fxyz
86 0.562969 1 Dy fxyz 75 -0.458563 1 Dy fxyy
77 0.458671 1 Dy fxzz 85 -0.316138 1 Dy fxyy
87 0.316112 1 Dy fxzz 96 0.230488 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.477633D-01
MO Center= 1.4D+00, 2.1D-03, 7.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484770 2 Cl px 9 -0.339615 1 Dy s
50 -0.340768 1 Dy dxx 65 0.315373 1 Dy fxyy
70 -0.315026 1 Dy fyzz 123 -0.311009 2 Cl px
67 0.295312 1 Dy fxzz 139 0.249522 2 Cl px
133 0.234139 2 Cl px 53 0.218263 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.250092D-01
MO Center= 1.7D+00, 1.9D-03, 5.9D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.498449 2 Cl py 51 0.433820 1 Dy dxy
124 -0.304920 2 Cl py 140 0.302818 2 Cl py
134 0.226745 2 Cl py 138 -0.220831 2 Cl pz
52 -0.192863 1 Dy dxz 110 -0.165569 1 Dy gxyzz
108 -0.164384 1 Dy gxyyy 125 0.135089 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.248935D-01
MO Center= 1.7D+00, 6.2D-03, 1.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.498246 2 Cl pz 52 0.433569 1 Dy dxz
125 -0.304785 2 Cl pz 141 0.302688 2 Cl pz
135 0.226654 2 Cl pz 137 0.221392 2 Cl py
51 0.191789 1 Dy dxy 109 -0.165734 1 Dy gxyyz
111 -0.164139 1 Dy gxzzz 124 -0.135432 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.644493D-01
MO Center= -3.9D-01, 5.6D-03, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.981251 1 Dy fyzz 6 -0.734385 1 Dy s
80 0.478078 1 Dy fyzz 64 0.442583 1 Dy fxxz
55 0.427243 1 Dy dzz 53 0.422478 1 Dy dyy
114 -0.349901 1 Dy gyyzz 90 0.346161 1 Dy fyzz
9 0.344004 1 Dy s 1 0.320570 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.478746D-01
MO Center= -4.1D-01, 5.8D-05, 8.5D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.904179 1 Dy fxyy 70 0.719065 1 Dy fyzz
67 0.694005 1 Dy fxzz 62 -0.531825 1 Dy fxxx
75 0.439114 1 Dy fxyy 64 0.356553 1 Dy fxxz
80 0.348944 1 Dy fyzz 77 0.336482 1 Dy fxzz
85 0.314497 1 Dy fxyy 72 -0.256024 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.462446D-01
MO Center= -4.0D-01, -7.6D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.289869 1 Dy fyyz 63 -0.910447 1 Dy fxxy
79 0.627886 1 Dy fyyz 89 0.457866 1 Dy fyyz
73 -0.442887 1 Dy fxxy 71 -0.396420 1 Dy fzzz
83 -0.325038 1 Dy fxxy 68 0.254870 1 Dy fyyy
99 0.251068 1 Dy fyyz 66 0.249577 1 Dy fxyz
Vector 28 Occ=0.000000D+00 E=-3.275941D-01
MO Center= -4.1D-01, -4.6D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.331790 1 Dy fxyz 64 0.825353 1 Dy fxxz
67 -0.741576 1 Dy fxzz 76 0.652732 1 Dy fxyz
65 0.572834 1 Dy fxyy 69 -0.551278 1 Dy fyyz
86 0.477759 1 Dy fxyz 74 0.402529 1 Dy fxxz
63 -0.362711 1 Dy fxxy 77 -0.362574 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.130705D-01
MO Center= -4.3D-01, 1.0D-02, -4.1D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005867 1 Dy fxxz 63 0.828239 1 Dy fxxy
70 -0.603729 1 Dy fyzz 66 -0.574614 1 Dy fxyz
74 0.493142 1 Dy fxxz 71 -0.474962 1 Dy fzzz
69 0.418042 1 Dy fyyz 73 0.406098 1 Dy fxxy
84 0.366049 1 Dy fxxz 83 0.301004 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.060376D-01
MO Center= -4.3D-01, -4.3D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.162528 1 Dy fxyz 63 0.921628 1 Dy fxxy
69 0.645436 1 Dy fyyz 64 -0.605280 1 Dy fxxz
67 -0.573970 1 Dy fxzz 76 0.573080 1 Dy fxyz
73 0.452802 1 Dy fxxy 86 0.422502 1 Dy fxyz
65 0.405325 1 Dy fxyy 83 0.337001 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.648578D-01
MO Center= -4.0D-01, -2.7D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.169496 1 Dy dyz 53 -0.646578 1 Dy dyy
55 0.647396 1 Dy dzz 60 0.467525 1 Dy dyz
113 -0.317892 1 Dy gyyyz 115 -0.317089 1 Dy gyzzz
106 -0.301698 1 Dy gxxyz 59 -0.258100 1 Dy dyy
61 0.259090 1 Dy dzz 36 -0.244867 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.625098D-01
MO Center= -3.9D-01, -1.7D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.284915 1 Dy dyz 53 0.585337 1 Dy dyy
55 -0.578687 1 Dy dzz 60 0.524240 1 Dy dyz
113 -0.347572 1 Dy gyyyz 115 -0.343385 1 Dy gyzzz
106 -0.341519 1 Dy gxxyz 36 -0.268535 1 Dy dyz
59 0.239752 1 Dy dyy 61 -0.235101 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.542548D-01
MO Center= -5.1D-01, 1.8D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.529125 1 Dy dxz 51 -0.778851 1 Dy dxy
58 0.636161 1 Dy dxz 104 -0.433866 1 Dy gxxxz
111 -0.431692 1 Dy gxzzz 109 -0.427393 1 Dy gxyyz
57 -0.324011 1 Dy dxy 34 -0.305848 1 Dy dxz
110 0.227220 1 Dy gxyzz 103 0.221308 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.538888D-01
MO Center= -5.1D-01, 4.1D-03, -3.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.525579 1 Dy dxy 52 0.775535 1 Dy dxz
57 0.633967 1 Dy dxy 103 -0.432199 1 Dy gxxxy
108 -0.429962 1 Dy gxyyy 110 -0.426118 1 Dy gxyzz
58 0.322262 1 Dy dxz 33 -0.305955 1 Dy dxy
109 -0.227498 1 Dy gxyyz 104 -0.219383 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.388020D-01
MO Center= -3.7D-01, -9.6D-04, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.979019 1 Dy dxx 56 0.506440 1 Dy dxx
6 -0.457897 1 Dy s 9 -0.388858 1 Dy s
122 -0.343524 2 Cl s 107 -0.287025 1 Dy gxxzz
102 -0.284344 1 Dy gxxxx 105 -0.283276 1 Dy gxxyy
139 0.243689 2 Cl px 20 0.213590 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.320436D-01
MO Center= -1.4D+00, -9.7D-03, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.043986 1 Dy s 6 0.952130 1 Dy s
8 -0.566070 1 Dy s 1 -0.384063 1 Dy s
3 0.385545 1 Dy s 4 -0.381590 1 Dy s
55 -0.377807 1 Dy dzz 53 -0.366092 1 Dy dyy
114 0.305270 1 Dy gyyzz 2 -0.290137 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.773372D-01
MO Center= -2.6D-01, 9.4D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.555395 1 Dy pz 28 0.511988 1 Dy pz
52 0.469664 1 Dy dxz 30 -0.343587 1 Dy py
27 -0.316727 1 Dy py 51 -0.290696 1 Dy dxy
22 -0.163694 1 Dy pz 58 0.156396 1 Dy dxz
141 -0.145418 2 Cl pz 138 -0.140113 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.766443D-01
MO Center= -2.6D-01, -5.8D-03, 3.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.558202 1 Dy py 27 0.508941 1 Dy py
51 0.466963 1 Dy dxy 31 0.345334 1 Dy pz
28 0.314869 1 Dy pz 52 0.288755 1 Dy dxz
21 -0.163824 1 Dy py 57 0.154012 1 Dy dxy
140 -0.144275 2 Cl py 137 -0.139733 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.097949D-01
MO Center= 1.4D+00, 4.2D-03, 2.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.164463 1 Dy px 10 1.113177 1 Dy s
122 -0.722374 2 Cl s 9 -0.623335 1 Dy s
129 -0.616291 2 Cl s 50 0.587699 1 Dy dxx
56 0.536439 1 Dy dxx 130 0.363030 2 Cl px
26 0.230503 1 Dy px 139 0.154951 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.966713D-02
MO Center= -1.9D+00, -4.0D-03, 9.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.369508 1 Dy s 10 -2.095498 1 Dy s
122 -0.676571 2 Cl s 53 -0.661619 1 Dy dyy
55 -0.659837 1 Dy dzz 29 0.645493 1 Dy px
114 0.504504 1 Dy gyyzz 6 0.476381 1 Dy s
50 -0.445176 1 Dy dxx 105 0.436697 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.172611D-02
MO Center= 2.1D+00, 5.7D-03, -3.2D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.365665 2 Cl pz 131 -0.814465 2 Cl py
52 -0.637275 1 Dy dxz 28 -0.504000 1 Dy pz
141 -0.466104 2 Cl pz 51 0.379994 1 Dy dxy
27 0.300697 1 Dy py 109 0.277014 1 Dy gxyyz
111 0.277853 1 Dy gxzzz 140 0.277966 2 Cl py
Vector 42 Occ=0.000000D+00 E=-4.153943D-02
MO Center= 2.1D+00, 5.9D-03, -6.7D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.367660 2 Cl py 132 0.815685 2 Cl pz
51 -0.634395 1 Dy dxy 27 -0.500855 1 Dy py
140 -0.466788 2 Cl py 52 -0.378455 1 Dy dxz
28 -0.298588 1 Dy pz 141 -0.278417 2 Cl pz
108 0.276484 1 Dy gxyyy 110 0.275661 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038211D-02
MO Center= 1.1D+00, 4.2D-03, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.015935 2 Cl s 29 -2.059241 1 Dy px
10 -1.815975 1 Dy s 122 -1.337510 2 Cl s
9 -0.837693 1 Dy s 139 -0.678862 2 Cl px
50 -0.411909 1 Dy dxx 55 0.342547 1 Dy dzz
53 0.338843 1 Dy dyy 114 -0.249663 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.413363D-02
MO Center= -8.8D-01, 7.7D-03, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.718408 1 Dy pz 31 -1.500233 1 Dy pz
27 -1.077443 1 Dy py 30 0.940707 1 Dy py
132 0.655221 2 Cl pz 99 -0.451633 1 Dy fyyz
101 -0.451576 1 Dy fzzz 25 0.441633 1 Dy pz
52 -0.434988 1 Dy dxz 94 -0.433593 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.366920D-02
MO Center= -8.8D-01, -8.5D-03, -4.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.721958 1 Dy py 30 -1.499362 1 Dy py
28 1.079276 1 Dy pz 31 -0.939771 1 Dy pz
131 0.652480 2 Cl py 98 -0.453757 1 Dy fyyy
100 -0.454142 1 Dy fyzz 24 0.444743 1 Dy py
93 -0.434753 1 Dy fxxy 51 -0.431947 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-9.985609D-03
MO Center= 2.1D+00, 4.3D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.532158 2 Cl s 130 -2.721615 2 Cl px
122 -2.419222 2 Cl s 29 -1.527332 1 Dy px
10 -1.479572 1 Dy s 9 -1.457370 1 Dy s
59 -0.479289 1 Dy dyy 61 -0.479085 1 Dy dzz
121 0.456861 2 Cl s 151 0.426897 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.800993D-02
MO Center= 4.3D-01, 1.2D-03, 2.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.002967 1 Dy s 26 2.807749 1 Dy px
50 1.178660 1 Dy dxx 55 -1.150323 1 Dy dzz
53 -1.113075 1 Dy dyy 29 -1.063647 1 Dy px
139 1.016752 2 Cl px 122 -0.998666 2 Cl s
114 0.891969 1 Dy gyyzz 10 -0.692669 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.949616D-02
MO Center= -3.3D-01, 2.1D-04, -2.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.614255 1 Dy dyz 55 2.080039 1 Dy dzz
53 -1.993538 1 Dy dyy 106 -1.739257 1 Dy gxxyz
113 -1.730838 1 Dy gyyyz 115 -1.729934 1 Dy gyzzz
60 -1.382318 1 Dy dyz 116 -0.992190 1 Dy gzzzz
105 0.984372 1 Dy gxxyy 107 -0.975826 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.081233D-02
MO Center= -3.3D-01, -7.9D-05, -1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.083489 1 Dy dyz 106 -1.973974 1 Dy gxxyz
113 -1.954410 1 Dy gyyyz 115 -1.952132 1 Dy gyzzz
53 1.876501 1 Dy dyy 55 -1.762460 1 Dy dzz
60 -1.552706 1 Dy dyz 112 -0.892159 1 Dy gyyyy
107 0.886260 1 Dy gxxzz 105 -0.872703 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.067138D-01
MO Center= -1.1D-01, 1.2D-03, -1.1D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.788556 1 Dy dxz 51 -2.487362 1 Dy dxy
58 -2.397499 1 Dy dxz 104 -2.289685 1 Dy gxxxz
109 -2.266437 1 Dy gxyyz 111 -2.269787 1 Dy gxzzz
57 1.245075 1 Dy dxy 103 1.189368 1 Dy gxxxy
110 1.185321 1 Dy gxyzz 108 1.176175 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.068715D-01
MO Center= -1.1D-01, 8.9D-04, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.785613 1 Dy dxy 52 2.484493 1 Dy dxz
57 -2.397386 1 Dy dxy 103 -2.289033 1 Dy gxxxy
108 -2.268598 1 Dy gxyyy 110 -2.265369 1 Dy gxyzz
58 -1.244949 1 Dy dxz 104 -1.188349 1 Dy gxxxz
109 -1.183999 1 Dy gxyyz 111 -1.175280 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579386D-01
MO Center= -1.8D-01, 6.0D-04, -2.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.045968 2 Cl s 26 -4.429944 1 Dy px
56 -3.566407 1 Dy dxx 9 -3.201328 1 Dy s
122 3.214799 2 Cl s 29 -2.210006 1 Dy px
10 -2.117085 1 Dy s 130 -1.924009 2 Cl px
139 -1.878742 2 Cl px 53 -1.789320 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.436592D-01
MO Center= 1.8D+00, 5.3D-03, -1.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.761030 1 Dy s 59 -4.219707 1 Dy dyy
61 -4.218292 1 Dy dzz 56 -3.897511 1 Dy dxx
129 2.509953 2 Cl s 122 -2.326067 2 Cl s
130 -2.304945 2 Cl px 50 -2.031998 1 Dy dxx
53 -1.887179 1 Dy dyy 55 -1.891802 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.633127D-01
MO Center= 1.6D+00, 3.0D-03, -2.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.941039 2 Cl dyz 96 0.764568 1 Dy fxyz
54 0.567845 1 Dy dyz 153 0.531882 2 Cl dzz
151 -0.523265 2 Cl dyy 97 0.429658 1 Dy fxzz
95 -0.427367 1 Dy fxyy 53 -0.319092 1 Dy dyy
55 0.317687 1 Dy dzz 113 -0.308689 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.651802D-01
MO Center= 1.6D+00, 3.6D-03, 9.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.050120 2 Cl dyz 96 0.783415 1 Dy fxyz
54 0.638726 1 Dy dyz 151 0.481540 2 Cl dyy
153 -0.462996 2 Cl dzz 95 0.353992 1 Dy fxyy
97 -0.349323 1 Dy fxzz 113 -0.347448 1 Dy gyyyz
115 -0.347369 1 Dy gyzzz 60 -0.336275 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.671111D-01
MO Center= 1.2D+00, 7.2D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.732039 1 Dy s 122 1.662818 2 Cl s
56 -1.542590 1 Dy dxx 94 -1.169148 1 Dy fxxz
139 -1.051588 2 Cl px 150 0.957380 2 Cl dxz
59 -0.882288 1 Dy dyy 61 -0.855875 1 Dy dzz
52 -0.840132 1 Dy dxz 132 -0.792742 2 Cl pz
Vector 57 Occ=0.000000D+00 E= 2.678568D-01
MO Center= 1.6D+00, -1.2D-02, -4.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.300973 1 Dy fxxy 149 -1.071459 2 Cl dxy
51 0.951409 1 Dy dxy 131 0.897437 2 Cl py
140 -0.846924 2 Cl py 27 -0.644508 1 Dy py
108 -0.636195 1 Dy gxyyy 110 -0.636867 1 Dy gxyzz
24 -0.604304 1 Dy py 103 -0.510862 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.692051D-01
MO Center= 7.1D-02, -4.8D-02, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.119799 1 Dy s 122 3.401063 2 Cl s
56 -3.354503 1 Dy dxx 139 -2.143801 2 Cl px
59 -1.982835 1 Dy dyy 61 -1.991772 1 Dy dzz
8 -1.508718 1 Dy s 129 1.454248 2 Cl s
121 -1.092418 2 Cl s 26 -1.002526 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.259134D-01
MO Center= 1.7D+00, 3.5D-03, 1.5D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.015952 2 Cl pz 132 -1.285478 2 Cl pz
140 -1.064845 2 Cl py 138 -0.894631 2 Cl pz
131 0.678801 2 Cl py 28 -0.476324 1 Dy pz
94 0.476312 1 Dy fxxz 137 0.472545 2 Cl py
52 -0.448745 1 Dy dxz 31 0.436997 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.262680D-01
MO Center= 1.7D+00, 5.5D-03, -3.6D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.014322 2 Cl py 131 -1.282718 2 Cl py
141 1.064509 2 Cl pz 137 -0.893555 2 Cl py
132 -0.678062 2 Cl pz 27 -0.481589 1 Dy py
93 0.480325 1 Dy fxxy 138 -0.472222 2 Cl pz
51 -0.442241 1 Dy dxy 30 0.437417 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.625253D-01
MO Center= 2.1D+00, 5.1D-03, 1.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.335501 2 Cl s 129 -4.651124 2 Cl s
121 -3.186918 2 Cl s 9 2.426747 1 Dy s
148 -2.296506 2 Cl dxx 151 -1.701587 2 Cl dyy
153 -1.701423 2 Cl dzz 10 1.322212 1 Dy s
26 1.278360 1 Dy px 139 1.113590 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.641333D-01
MO Center= -4.3D-01, 3.3D-03, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.815476 1 Dy pz 101 -2.983805 1 Dy fzzz
99 -2.967501 1 Dy fyyz 28 2.855002 1 Dy pz
94 -2.774202 1 Dy fxxz 24 -2.317788 1 Dy py
84 -2.010503 1 Dy fxxz 89 -1.991255 1 Dy fyyz
91 -1.990131 1 Dy fzzz 100 1.896318 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.648877D-01
MO Center= -4.3D-01, -2.4D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.818710 1 Dy py 98 -2.988130 1 Dy fyyy
100 -2.960302 1 Dy fyzz 27 2.855500 1 Dy py
93 -2.779624 1 Dy fxxy 25 2.317302 1 Dy pz
83 -2.012803 1 Dy fxxy 88 -1.992176 1 Dy fyyy
90 -1.994695 1 Dy fyzz 21 1.867640 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.812446D-01
MO Center= 4.4D-01, 1.8D-03, 1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.571608 2 Cl s 9 -8.231269 1 Dy s
26 -4.995390 1 Dy px 121 -3.561733 2 Cl s
23 -3.033706 1 Dy px 92 2.622771 1 Dy fxxx
139 -2.579264 2 Cl px 95 2.382106 1 Dy fxyy
97 2.389429 1 Dy fxzz 53 2.131116 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.899435D-01
MO Center= -4.1D-01, -9.6D-04, -3.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.401760 1 Dy fyzz 98 -0.849506 1 Dy fyyy
9 0.772350 1 Dy s 70 -0.582953 1 Dy fyzz
122 -0.454778 2 Cl s 90 -0.323927 1 Dy fyzz
26 0.313084 1 Dy px 99 0.218082 1 Dy fyyz
61 -0.209639 1 Dy dzz 97 -0.209866 1 Dy fxzz
Vector 66 Occ=0.000000D+00 E= 4.939630D-01
MO Center= -4.1D-01, -1.4D-04, -4.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.462926 1 Dy fyyz 101 -0.800598 1 Dy fzzz
69 -0.600927 1 Dy fyyz 89 -0.304251 1 Dy fyyz
71 0.200805 1 Dy fzzz 79 -0.137182 1 Dy fyyz
91 0.115185 1 Dy fzzz 100 -0.104907 1 Dy fyzz
109 -0.061295 1 Dy gxyyz 81 0.048539 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.042922D-01
MO Center= -1.7D-01, 1.7D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.537802 1 Dy fxyz 95 -1.444921 1 Dy fxyy
97 1.435293 1 Dy fxzz 66 -0.549010 1 Dy fxyz
152 -0.370997 2 Cl dyz 65 0.311795 1 Dy fxyy
67 -0.311605 1 Dy fxzz 86 -0.250248 1 Dy fxyz
54 -0.220143 1 Dy dyz 153 -0.211765 2 Cl dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.757164 0.000000 0.000000 -0.000016 -0.000285 0.000639
2 Cl 3.634340 0.010000 0.000000 0.000016 0.000285 -0.000639
atom: 2 xyz: 2(-) wall time: 1715.0 date: Tue May 17 08:47:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Caching 1-el integrals
Total DFT energy = -1345.309481400710
One electron energy = -2493.200520032086
Coulomb energy = 1081.633303254402
Exchange-Corr. energy = -80.844084979437
Nuclear repulsion energy = 147.101820356411
Numeric. integr. density = 53.999999947995
Total iterative time = 17.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.259373D+00
MO Center= -4.1D-01, 1.6D-04, -3.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721570 1 Dy s 4 -0.570794 1 Dy s
8 -0.477594 1 Dy s 3 0.268747 1 Dy s
6 0.241639 1 Dy s 9 -0.198640 1 Dy s
44 -0.170837 1 Dy dxx 47 -0.168451 1 Dy dyy
49 -0.168090 1 Dy dzz 7 -0.146368 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397672D+00
MO Center= -3.6D-01, 1.2D-04, -5.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.674468 1 Dy px 14 0.443531 1 Dy px
23 0.416998 1 Dy px 22 -0.284330 1 Dy pz
17 0.239845 1 Dy px 16 -0.193360 1 Dy pz
25 -0.168212 1 Dy pz 11 0.153809 1 Dy px
19 -0.109601 1 Dy pz 85 -0.073600 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392699D+00
MO Center= -4.0D-01, -5.9D-04, 7.5D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.661570 1 Dy py 15 0.450201 1 Dy py
24 0.392902 1 Dy py 22 0.255932 1 Dy pz
18 0.254101 1 Dy py 16 0.174177 1 Dy pz
12 0.156030 1 Dy py 25 0.151966 1 Dy pz
20 0.124270 1 Dy px 19 0.098350 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388912D+00
MO Center= -4.0D-01, 5.1D-04, -4.9D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.609004 1 Dy pz 16 0.414527 1 Dy pz
25 0.362960 1 Dy pz 21 -0.282899 1 Dy py
20 0.260031 1 Dy px 19 0.232955 1 Dy pz
15 -0.192530 1 Dy py 14 0.171066 1 Dy px
24 -0.168637 1 Dy py 23 0.162006 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.868218D-01
MO Center= 1.8D+00, -4.9D-03, -1.7D-04, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720063 2 Cl s 120 -0.402971 2 Cl s
122 0.302670 2 Cl s 119 -0.223184 2 Cl s
20 -0.140271 1 Dy px 50 0.122785 1 Dy dxx
118 0.109121 2 Cl s 14 -0.091337 1 Dy px
23 -0.078791 1 Dy px 148 0.072269 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.742399D-01
MO Center= -4.0D-01, 6.5D-05, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.542748 1 Dy fyyz 79 0.702308 1 Dy fyyz
63 -0.683992 1 Dy fxxy 89 0.442403 1 Dy fyyz
71 -0.411605 1 Dy fzzz 73 -0.311293 1 Dy fxxy
64 -0.307352 1 Dy fxxz 65 -0.243560 1 Dy fxyy
68 0.229865 1 Dy fyyy 83 -0.195766 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.718538D-01
MO Center= -4.0D-01, -2.8D-05, 1.4D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.344107 1 Dy fyzz 67 0.677779 1 Dy fxzz
80 0.612137 1 Dy fyzz 68 -0.473425 1 Dy fyyy
65 0.425454 1 Dy fxyy 90 0.386190 1 Dy fyzz
62 -0.367723 1 Dy fxxx 66 -0.315652 1 Dy fxyz
77 0.309227 1 Dy fxzz 69 0.236828 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.691322D-01
MO Center= -4.0D-01, -6.1D-04, 7.7D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.502868 1 Dy fxyz 65 1.015211 1 Dy fxyy
64 0.786448 1 Dy fxxz 76 0.684411 1 Dy fxyz
63 -0.601711 1 Dy fxxy 75 0.462464 1 Dy fxyy
86 0.430576 1 Dy fxyz 67 -0.367599 1 Dy fxzz
74 0.358433 1 Dy fxxz 85 0.292618 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.627572D-01
MO Center= -4.0D-01, 4.2D-04, 2.1D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.143227 1 Dy fxxy 64 0.990029 1 Dy fxxz
70 -0.622012 1 Dy fyzz 73 0.521344 1 Dy fxxy
71 -0.470039 1 Dy fzzz 74 0.451453 1 Dy fxxz
69 0.419454 1 Dy fyyz 83 0.329566 1 Dy fxxy
66 -0.324860 1 Dy fxyz 84 0.285403 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.568554D-01
MO Center= -4.0D-01, -1.9D-04, -8.3D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.324035 1 Dy fxyz 64 -0.880156 1 Dy fxxz
63 0.853770 1 Dy fxxy 67 -0.701979 1 Dy fxzz
76 0.604083 1 Dy fxyz 69 0.519408 1 Dy fyyz
74 -0.401665 1 Dy fxxz 73 0.389634 1 Dy fxxy
86 0.382044 1 Dy fxyz 65 0.370949 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.487556D-01
MO Center= -3.9D-01, 6.9D-04, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957960 1 Dy fxzz 70 -0.859725 1 Dy fyzz
64 -0.643683 1 Dy fxxz 65 0.645466 1 Dy fxyy
62 -0.534656 1 Dy fxxx 77 0.438116 1 Dy fxzz
80 -0.392536 1 Dy fyzz 74 -0.294289 1 Dy fxxz
75 0.295449 1 Dy fxyy 87 0.282844 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.261992D-01
MO Center= -4.0D-01, -4.8D-06, -7.6D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.765631 1 Dy fxyz 65 -1.046456 1 Dy fxyy
67 0.948272 1 Dy fxzz 76 0.808671 1 Dy fxyz
86 0.519680 1 Dy fxyz 75 -0.479377 1 Dy fxyy
77 0.434243 1 Dy fxzz 85 -0.308330 1 Dy fxyy
87 0.278760 1 Dy fxzz 64 0.204531 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.535923D-01
MO Center= 1.6D+00, -4.5D-03, -8.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512558 2 Cl px 50 -0.461362 1 Dy dxx
9 -0.342239 1 Dy s 123 -0.329909 2 Cl px
139 0.257491 2 Cl px 133 0.249130 2 Cl px
53 0.188709 1 Dy dyy 55 0.187348 1 Dy dzz
8 0.169821 1 Dy s 102 0.135795 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.249146D-01
MO Center= 1.7D+00, -5.0D-03, -1.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.412939 1 Dy dxz 138 0.414134 2 Cl pz
51 -0.350029 1 Dy dxy 137 -0.350916 2 Cl py
125 -0.253097 2 Cl pz 141 0.249626 2 Cl pz
124 0.214456 2 Cl py 140 -0.211464 2 Cl py
135 0.188035 2 Cl pz 134 -0.159328 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.247990D-01
MO Center= 1.7D+00, -4.5D-03, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.412851 1 Dy dxy 137 0.414262 2 Cl py
52 0.349639 1 Dy dxz 138 0.350998 2 Cl pz
124 -0.253155 2 Cl py 140 0.249480 2 Cl py
125 -0.214500 2 Cl pz 141 0.211439 2 Cl pz
134 0.188086 2 Cl py 135 0.159367 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.819301D-01
MO Center= -5.3D-01, 1.6D-03, -8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.493582 1 Dy s 50 -0.596681 1 Dy dxx
8 -0.397717 1 Dy s 56 -0.369385 1 Dy dxx
53 0.342894 1 Dy dyy 55 0.319131 1 Dy dzz
114 -0.244627 1 Dy gyyzz 5 0.216681 1 Dy s
4 -0.165474 1 Dy s 102 0.163821 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.063188D-01
MO Center= -4.1D-01, -2.6D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.407576 1 Dy dyz 55 -0.639103 1 Dy dzz
53 0.634489 1 Dy dyy 60 0.459745 1 Dy dyz
106 -0.427487 1 Dy gxxyz 113 -0.401593 1 Dy gyyyz
115 -0.403363 1 Dy gyzzz 36 -0.291937 1 Dy dyz
59 0.210861 1 Dy dyy 61 -0.205118 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.019558D-01
MO Center= -4.1D-01, 3.6D-04, -3.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.270694 1 Dy dyz 53 -0.703023 1 Dy dyy
55 0.702558 1 Dy dzz 60 0.426459 1 Dy dyz
106 -0.387394 1 Dy gxxyz 113 -0.364375 1 Dy gyyyz
115 -0.364115 1 Dy gyzzz 36 -0.261242 1 Dy dyz
61 0.236763 1 Dy dzz 59 -0.234965 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.792567D-01
MO Center= -5.3D-01, -4.3D-03, -1.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.741169 1 Dy dxy 57 0.634762 1 Dy dxy
103 -0.505896 1 Dy gxxxy 108 -0.492513 1 Dy gxyyy
110 -0.493027 1 Dy gxyzz 33 -0.363811 1 Dy dxy
52 0.294720 1 Dy dxz 45 0.211402 1 Dy dxy
140 -0.208089 2 Cl py 27 -0.177548 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.790475D-01
MO Center= -5.3D-01, 6.9D-03, 2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.738315 1 Dy dxz 58 0.634057 1 Dy dxz
104 -0.504374 1 Dy gxxxz 109 -0.492008 1 Dy gxyyz
111 -0.491882 1 Dy gxzzz 34 -0.363104 1 Dy dxz
51 -0.293594 1 Dy dxy 46 0.210879 1 Dy dxz
141 -0.208040 2 Cl pz 28 -0.176033 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.578410D-01
MO Center= -1.2D+00, 3.4D-03, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.743968 1 Dy dxx 9 0.436541 1 Dy s
26 -0.337463 1 Dy px 56 0.322533 1 Dy dxx
55 -0.299005 1 Dy dzz 53 -0.291982 1 Dy dyy
122 -0.264551 2 Cl s 20 0.259048 1 Dy px
29 -0.215497 1 Dy px 139 0.213322 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.009006D-01
MO Center= -2.5D-01, -9.2D-04, -4.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.609060 1 Dy py 51 0.508447 1 Dy dxy
30 0.471549 1 Dy py 28 0.355964 1 Dy pz
52 0.297881 1 Dy dxz 31 0.275482 1 Dy pz
21 -0.188266 1 Dy py 140 -0.157588 2 Cl py
137 -0.142998 2 Cl py 103 -0.141880 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.003576D-01
MO Center= -2.5D-01, -1.6D-03, 5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.607162 1 Dy pz 52 0.504758 1 Dy dxz
31 0.474764 1 Dy pz 27 -0.354870 1 Dy py
51 -0.294349 1 Dy dxy 30 -0.277598 1 Dy py
22 -0.187766 1 Dy pz 141 -0.156714 2 Cl pz
138 -0.142694 2 Cl pz 104 -0.140909 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.197382D-01
MO Center= 1.3D+00, -3.8D-03, 5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.230079 1 Dy s 29 1.169125 1 Dy px
129 -0.752191 2 Cl s 122 -0.616573 2 Cl s
9 -0.546179 1 Dy s 50 0.527711 1 Dy dxx
56 0.451228 1 Dy dxx 26 0.341369 1 Dy px
130 0.299093 2 Cl px 139 0.188536 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.238728D-02
MO Center= -2.0D+00, 4.1D-03, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.133556 1 Dy s 10 -1.880020 1 Dy s
29 0.754128 1 Dy px 122 -0.583130 2 Cl s
53 -0.374041 1 Dy dyy 55 -0.373105 1 Dy dzz
129 -0.331147 2 Cl s 59 -0.273728 1 Dy dyy
61 -0.274546 1 Dy dzz 139 0.247642 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.379159D-02
MO Center= 2.1D+00, -1.3D-03, -6.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.200363 2 Cl pz 131 -0.828391 2 Cl py
28 -0.654824 1 Dy pz 52 -0.559665 1 Dy dxz
27 0.452667 1 Dy py 141 -0.418784 2 Cl pz
51 0.386188 1 Dy dxy 140 0.289041 2 Cl py
109 0.244655 1 Dy gxyyz 111 0.244270 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.370194D-02
MO Center= 2.1D+00, -9.4D-03, -2.5D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.194307 2 Cl py 132 0.825009 2 Cl pz
27 -0.664810 1 Dy py 51 -0.554972 1 Dy dxy
28 -0.458445 1 Dy pz 140 -0.416484 2 Cl py
52 -0.383331 1 Dy dxz 141 -0.287649 2 Cl pz
108 0.241915 1 Dy gxyyy 110 0.242384 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.656772D-02
MO Center= 1.4D+00, -2.2D-03, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.767402 2 Cl s 29 -1.836192 1 Dy px
10 -1.634110 1 Dy s 122 -1.418339 2 Cl s
9 -0.866898 1 Dy s 139 -0.652592 2 Cl px
53 0.407809 1 Dy dyy 55 0.404981 1 Dy dzz
50 -0.395982 1 Dy dxx 114 -0.305149 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.721013D-02
MO Center= -9.0D-01, 5.2D-03, 2.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.572589 1 Dy py 30 -1.554248 1 Dy py
28 0.914703 1 Dy pz 31 -0.904493 1 Dy pz
131 0.842353 2 Cl py 51 -0.570126 1 Dy dxy
132 0.490730 2 Cl pz 93 -0.399603 1 Dy fxxy
140 -0.373773 2 Cl py 24 0.370320 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.700837D-02
MO Center= -9.0D-01, -5.8D-03, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.581036 1 Dy pz 31 -1.553944 1 Dy pz
27 -0.920415 1 Dy py 30 0.904255 1 Dy py
132 0.833665 2 Cl pz 52 -0.564804 1 Dy dxz
131 -0.484559 2 Cl py 94 -0.401711 1 Dy fxxz
25 0.373326 1 Dy pz 99 -0.373733 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.544029D-02
MO Center= 2.1D+00, -6.0D-03, -5.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.432184 2 Cl s 130 -2.644406 2 Cl px
122 -2.508643 2 Cl s 10 -1.659404 1 Dy s
29 -1.543230 1 Dy px 9 -1.047353 1 Dy s
121 0.477856 2 Cl s 59 -0.475395 1 Dy dyy
61 -0.475372 1 Dy dzz 151 0.444231 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.478300D-02
MO Center= -3.4D-01, -1.4D-05, -2.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.700174 1 Dy dyz 106 -1.775076 1 Dy gxxyz
113 -1.752021 1 Dy gyyyz 115 -1.753049 1 Dy gyzzz
53 1.721625 1 Dy dyy 55 -1.611651 1 Dy dzz
60 -1.546682 1 Dy dyz 107 0.811772 1 Dy gxxzz
112 -0.810613 1 Dy gyyyy 105 -0.787347 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.704100D-02
MO Center= -3.4D-01, -1.3D-04, 2.8D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.366221 1 Dy dyz 55 1.918938 1 Dy dzz
53 -1.838880 1 Dy dyy 106 -1.615697 1 Dy gxxyz
113 -1.594574 1 Dy gyyyz 115 -1.594631 1 Dy gyzzz
60 -1.389480 1 Dy dyz 105 0.910521 1 Dy gxxyy
116 -0.905534 1 Dy gzzzz 107 -0.893209 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.937733D-02
MO Center= 1.9D-01, -1.6D-03, 7.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.588829 1 Dy s 26 2.600096 1 Dy px
29 -1.284028 1 Dy px 50 1.174666 1 Dy dxx
55 -0.939947 1 Dy dzz 53 -0.895886 1 Dy dyy
139 0.827071 2 Cl px 122 -0.821456 2 Cl s
10 -0.713928 1 Dy s 114 0.709853 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.219520D-02
MO Center= -5.3D-02, 3.2D-03, 1.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.945306 1 Dy dxy 57 -2.646541 1 Dy dxy
103 -2.352188 1 Dy gxxxy 108 -2.337682 1 Dy gxyyy
110 -2.336451 1 Dy gxyzz 52 -0.810509 1 Dy dxz
131 0.770113 2 Cl py 30 -0.654302 1 Dy py
45 -0.595447 1 Dy dxy 58 0.433482 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.228862D-02
MO Center= -5.4D-02, -4.7D-03, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.947884 1 Dy dxz 58 -2.646540 1 Dy dxz
104 -2.353480 1 Dy gxxxz 109 -2.337823 1 Dy gxyyz
111 -2.338942 1 Dy gxzzz 51 0.809904 1 Dy dxy
132 0.769677 2 Cl pz 31 -0.653941 1 Dy pz
46 -0.596141 1 Dy dxz 57 -0.433648 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.382613D-01
MO Center= -1.9D-01, -7.1D-04, 5.1D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.522825 2 Cl s 9 -4.076979 1 Dy s
26 -4.096328 1 Dy px 122 2.965881 2 Cl s
56 -2.816623 1 Dy dxx 10 -2.209118 1 Dy s
29 -2.063036 1 Dy px 139 -1.819318 2 Cl px
53 -1.661623 1 Dy dyy 55 -1.666518 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.110998D-01
MO Center= 9.5D-02, -9.0D-04, -6.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.259667 1 Dy s 56 -5.175193 1 Dy dxx
129 4.157736 2 Cl s 59 -3.930559 1 Dy dyy
61 -3.930035 1 Dy dzz 26 -2.167840 1 Dy px
130 -2.050345 2 Cl px 8 -1.451324 1 Dy s
29 -1.128248 1 Dy px 53 -1.086601 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.496459D-01
MO Center= 1.5D+00, -4.9D-03, 5.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.410711 2 Cl s 9 -3.357448 1 Dy s
139 -2.912122 2 Cl px 130 1.595291 2 Cl px
53 1.532197 1 Dy dyy 55 1.529061 1 Dy dzz
121 -1.397458 2 Cl s 50 1.345004 1 Dy dxx
114 -1.219542 1 Dy gyyzz 92 -1.129895 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.563794D-01
MO Center= 1.4D+00, -2.9D-03, 7.9D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.433893 1 Dy fxxy 149 -1.133844 2 Cl dxy
51 0.948769 1 Dy dxy 131 0.793571 2 Cl py
140 -0.663261 2 Cl py 108 -0.638440 1 Dy gxyyy
110 -0.638658 1 Dy gxyzz 27 -0.627904 1 Dy py
24 -0.541612 1 Dy py 103 -0.525690 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.564275D-01
MO Center= 1.4D+00, -4.4D-03, -4.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.433750 1 Dy fxxz 150 -1.133670 2 Cl dxz
52 0.948982 1 Dy dxz 132 0.794365 2 Cl pz
141 -0.664568 2 Cl pz 109 -0.639008 1 Dy gxyyz
111 -0.638643 1 Dy gxzzz 28 -0.628672 1 Dy pz
25 -0.542621 1 Dy pz 104 -0.525732 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.607200D-01
MO Center= 1.6D+00, -4.6D-03, -4.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045848 2 Cl dyz 96 0.931696 1 Dy fxyz
54 0.514887 1 Dy dyz 151 0.466632 2 Cl dyy
153 -0.468108 2 Cl dzz 95 0.415369 1 Dy fxyy
97 -0.417384 1 Dy fxzz 60 -0.305050 1 Dy dyz
113 -0.279421 1 Dy gyyyz 115 -0.279298 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.611133D-01
MO Center= 1.6D+00, -4.9D-03, -6.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936448 2 Cl dyz 96 0.822006 1 Dy fxyz
151 -0.524250 2 Cl dyy 153 0.523514 2 Cl dzz
54 0.467344 1 Dy dyz 95 -0.460310 1 Dy fxyy
97 0.459371 1 Dy fxzz 60 -0.274239 1 Dy dyz
55 0.262475 1 Dy dzz 53 -0.260212 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205475D-01
MO Center= 1.8D+00, -3.0D-03, -2.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.869980 2 Cl pz 140 -1.401024 2 Cl py
132 -1.219099 2 Cl pz 131 0.913482 2 Cl py
138 -0.835410 2 Cl pz 137 0.625911 2 Cl py
52 -0.396279 1 Dy dxz 31 0.368603 1 Dy pz
51 0.296769 1 Dy dxy 94 0.286790 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206824D-01
MO Center= 1.8D+00, -6.2D-03, -4.7D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.870054 2 Cl py 141 1.400857 2 Cl pz
131 -1.219658 2 Cl py 132 -0.913544 2 Cl pz
137 -0.835546 2 Cl py 138 -0.625901 2 Cl pz
51 -0.398402 1 Dy dxy 30 0.367608 1 Dy py
52 -0.298614 1 Dy dxz 93 0.283048 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.602947D-01
MO Center= 2.1D+00, -6.7D-03, 4.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.015659 2 Cl s 129 -4.746446 2 Cl s
121 -3.076783 2 Cl s 9 2.381029 1 Dy s
148 -2.238938 2 Cl dxx 151 -1.638985 2 Cl dyy
153 -1.639206 2 Cl dzz 26 1.504311 1 Dy px
10 1.316444 1 Dy s 139 1.219437 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.375842D-01
MO Center= -4.4D-01, -1.5D-03, -7.6D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.700576 1 Dy py 98 -2.959731 1 Dy fyyy
100 -2.954441 1 Dy fyzz 27 2.919614 1 Dy py
93 -2.691937 1 Dy fxxy 25 2.219898 1 Dy pz
83 -1.975487 1 Dy fxxy 88 -1.956869 1 Dy fyyy
90 -1.957803 1 Dy fyzz 99 -1.876750 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.382843D-01
MO Center= -4.4D-01, 2.0D-03, -3.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.707739 1 Dy pz 101 -2.968273 1 Dy fzzz
99 -2.941830 1 Dy fyyz 28 2.919153 1 Dy pz
94 -2.696280 1 Dy fxxz 24 -2.222741 1 Dy py
84 -1.978032 1 Dy fxxz 89 -1.962072 1 Dy fyyz
91 -1.959206 1 Dy fzzz 22 1.835011 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.429040D-01
MO Center= -4.1D-01, 1.9D-04, -6.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391288 1 Dy fyyz 101 -0.859217 1 Dy fzzz
69 -0.489582 1 Dy fyyz 89 -0.249799 1 Dy fyyz
100 -0.236750 1 Dy fyzz 24 0.173135 1 Dy py
71 0.162321 1 Dy fzzz 27 0.133506 1 Dy py
93 -0.129285 1 Dy fxxy 98 -0.104113 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.433920D-01
MO Center= -4.1D-01, 8.6D-05, -3.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482016 1 Dy fyzz 98 -0.771065 1 Dy fyyy
70 -0.489848 1 Dy fyzz 90 -0.192617 1 Dy fyzz
68 0.164031 1 Dy fyyy 101 -0.105094 1 Dy fzzz
88 0.101696 1 Dy fyyy 25 0.090311 1 Dy pz
122 -0.074829 2 Cl s 110 -0.073471 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.701101D-01
MO Center= 4.3D-01, -2.3D-03, 2.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.745023 2 Cl s 9 -8.216596 1 Dy s
26 -4.971091 1 Dy px 121 -3.623896 2 Cl s
23 -2.929799 1 Dy px 92 2.590046 1 Dy fxxx
139 -2.556021 2 Cl px 97 2.347060 1 Dy fxzz
95 2.328734 1 Dy fxyy 53 2.121595 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.864846D-01
MO Center= -1.3D-01, -5.9D-04, -2.4D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830806 1 Dy fxyz 95 1.293217 1 Dy fxyy
97 -1.234614 1 Dy fxzz 66 -0.566287 1 Dy fxyz
152 -0.446942 2 Cl dyz 54 -0.267889 1 Dy dyz
67 0.253801 1 Dy fxzz 65 -0.251873 1 Dy fxyy
86 -0.227546 1 Dy fxyz 151 -0.220249 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.895246D-01
MO Center= -1.4D-01, -6.0D-04, -6.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535317 1 Dy fxyz 97 1.426678 1 Dy fxzz
95 -1.412612 1 Dy fxyy 66 -0.514179 1 Dy fxyz
152 -0.394952 2 Cl dyz 65 0.288164 1 Dy fxyy
67 -0.287682 1 Dy fxzz 54 -0.237820 1 Dy dyz
153 -0.225917 2 Cl dzz 86 -0.215538 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.199120D-01
MO Center= 6.7D-01, -2.4D-03, 9.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.588815 1 Dy s 56 -5.852661 1 Dy dxx
59 -4.548409 1 Dy dyy 61 -4.547804 1 Dy dzz
53 -4.262267 1 Dy dyy 55 -4.266680 1 Dy dzz
95 3.774595 1 Dy fxyy 97 3.776997 1 Dy fxzz
26 -3.731410 1 Dy px 23 -3.414504 1 Dy px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.224392D+00
MO Center= -4.0D-01, 2.3D-05, -3.1D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731575 1 Dy s 4 -0.437930 1 Dy s
8 -0.410127 1 Dy s 9 -0.335114 1 Dy s
44 -0.191805 1 Dy dxx 47 -0.191708 1 Dy dyy
49 -0.191512 1 Dy dzz 1 0.176538 1 Dy s
50 0.160868 1 Dy dxx 7 -0.145980 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318968D+00
MO Center= -3.4D-01, -3.6D-04, 3.0D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.636979 1 Dy px 23 0.433993 1 Dy px
14 0.427778 1 Dy px 22 -0.269730 1 Dy pz
17 0.207083 1 Dy px 16 -0.184434 1 Dy pz
25 -0.172284 1 Dy pz 11 0.147515 1 Dy px
19 -0.092218 1 Dy pz 121 0.091768 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315528D+00
MO Center= -4.0D-01, 1.3D-03, -7.9D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.672598 1 Dy py 15 0.460065 1 Dy py
24 0.430168 1 Dy py 18 0.229573 1 Dy py
22 0.184508 1 Dy pz 12 0.158527 1 Dy py
16 0.126024 1 Dy pz 25 0.117626 1 Dy pz
19 0.062911 1 Dy pz 83 -0.050916 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.314337D+00
MO Center= -3.9D-01, -1.1D-03, 6.5D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.617041 1 Dy pz 16 0.422576 1 Dy pz
25 0.395922 1 Dy pz 20 0.261811 1 Dy px
19 0.210612 1 Dy pz 21 -0.188673 1 Dy py
23 0.179262 1 Dy px 14 0.176066 1 Dy px
13 0.145559 1 Dy pz 15 -0.129362 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.826933D-01
MO Center= 1.8D+00, -4.9D-03, -3.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717670 2 Cl s 120 -0.401435 2 Cl s
122 0.302172 2 Cl s 119 -0.222478 2 Cl s
20 -0.157270 1 Dy px 50 0.142496 1 Dy dxx
118 0.108743 2 Cl s 14 -0.105243 1 Dy px
23 -0.097378 1 Dy px 148 0.069721 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.252606D-01
MO Center= -2.8D-01, 3.0D-04, -2.8D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318285 1 Dy s 70 0.681102 1 Dy fyzz
1 -0.565414 1 Dy s 50 -0.520915 1 Dy dxx
3 0.474256 1 Dy s 53 -0.450999 1 Dy dyy
55 -0.452803 1 Dy dzz 105 0.437147 1 Dy gxxyy
107 0.437699 1 Dy gxxzz 65 -0.424413 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.956711D-01
MO Center= -4.0D-01, 2.4D-04, 3.9D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752849 1 Dy fxyz 65 -0.985123 1 Dy fxyy
67 0.984381 1 Dy fxzz 76 0.816570 1 Dy fxyz
86 0.562825 1 Dy fxyz 75 -0.458623 1 Dy fxyy
77 0.458768 1 Dy fxzz 85 -0.316181 1 Dy fxyy
87 0.316181 1 Dy fxzz 96 0.230419 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.477667D-01
MO Center= 1.4D+00, -6.0D-03, 7.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484801 2 Cl px 9 -0.339600 1 Dy s
50 -0.340731 1 Dy dxx 65 0.315508 1 Dy fxyy
70 -0.315511 1 Dy fyzz 123 -0.311029 2 Cl px
67 0.295018 1 Dy fxzz 139 0.249541 2 Cl px
133 0.234153 2 Cl px 53 0.218249 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.250143D-01
MO Center= 1.7D+00, -7.7D-03, 6.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.495137 2 Cl py 51 0.430731 1 Dy dxy
124 -0.302896 2 Cl py 140 0.300803 2 Cl py
138 -0.228297 2 Cl pz 134 0.225240 2 Cl py
52 -0.199364 1 Dy dxz 110 -0.164425 1 Dy gxyzz
108 -0.163213 1 Dy gxyyy 125 0.139656 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.248909D-01
MO Center= 1.7D+00, -3.3D-03, 1.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.494875 2 Cl pz 52 0.430617 1 Dy dxz
125 -0.302723 2 Cl pz 141 0.300639 2 Cl pz
137 0.228771 2 Cl py 135 0.225121 2 Cl pz
51 0.198470 1 Dy dxy 109 -0.164638 1 Dy gxyyz
111 -0.163007 1 Dy gxzzz 124 -0.139944 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.644350D-01
MO Center= -3.9D-01, 5.3D-03, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.981653 1 Dy fyzz 6 -0.734155 1 Dy s
80 0.478285 1 Dy fyzz 64 0.442732 1 Dy fxxz
55 0.427173 1 Dy dzz 53 0.422315 1 Dy dyy
114 -0.349781 1 Dy gyyzz 90 0.346323 1 Dy fyzz
9 0.344064 1 Dy s 1 0.320472 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.478780D-01
MO Center= -4.1D-01, -4.0D-04, 8.5D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.904290 1 Dy fxyy 70 0.719673 1 Dy fyzz
67 0.694827 1 Dy fxzz 62 -0.532132 1 Dy fxxx
75 0.439176 1 Dy fxyy 64 0.355223 1 Dy fxxz
80 0.349219 1 Dy fyzz 77 0.336878 1 Dy fxzz
85 0.314531 1 Dy fxyy 72 -0.256173 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.462760D-01
MO Center= -4.0D-01, -4.8D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.290228 1 Dy fyyz 63 -0.910952 1 Dy fxxy
79 0.628040 1 Dy fyyz 89 0.457966 1 Dy fyyz
73 -0.443119 1 Dy fxxy 71 -0.395377 1 Dy fzzz
83 -0.325210 1 Dy fxxy 68 0.256921 1 Dy fyyy
99 0.251089 1 Dy fyyz 66 0.249121 1 Dy fxyz
Vector 28 Occ=0.000000D+00 E=-3.275777D-01
MO Center= -4.1D-01, -4.5D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.330566 1 Dy fxyz 64 0.826294 1 Dy fxxz
67 -0.740946 1 Dy fxzz 76 0.652147 1 Dy fxyz
65 0.573797 1 Dy fxyy 69 -0.552771 1 Dy fyyz
86 0.477326 1 Dy fxyz 74 0.403014 1 Dy fxxz
63 -0.362924 1 Dy fxxy 77 -0.362277 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.130725D-01
MO Center= -4.3D-01, 1.0D-02, -3.6D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005342 1 Dy fxxz 63 0.828143 1 Dy fxxy
70 -0.604051 1 Dy fyzz 66 -0.573341 1 Dy fxyz
74 0.492879 1 Dy fxxz 71 -0.475209 1 Dy fzzz
69 0.419314 1 Dy fyyz 73 0.406040 1 Dy fxxy
84 0.365861 1 Dy fxxz 83 0.300967 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.060621D-01
MO Center= -4.3D-01, -4.2D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.164997 1 Dy fxyz 63 0.921291 1 Dy fxxy
69 0.643991 1 Dy fyyz 64 -0.604853 1 Dy fxxz
67 -0.574300 1 Dy fxzz 76 0.574328 1 Dy fxyz
73 0.452642 1 Dy fxxy 86 0.423425 1 Dy fxyz
65 0.404376 1 Dy fxyy 83 0.336864 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.648602D-01
MO Center= -4.0D-01, -2.7D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.167989 1 Dy dyz 53 -0.646949 1 Dy dyy
55 0.648266 1 Dy dzz 60 0.466904 1 Dy dyz
113 -0.317485 1 Dy gyyyz 115 -0.316700 1 Dy gyzzz
106 -0.301294 1 Dy gxxyz 59 -0.258250 1 Dy dyy
61 0.259442 1 Dy dzz 36 -0.244548 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.625104D-01
MO Center= -3.9D-01, -1.9D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.286569 1 Dy dyz 53 0.584529 1 Dy dyy
55 -0.577697 1 Dy dzz 60 0.524911 1 Dy dyz
113 -0.348008 1 Dy gyyyz 115 -0.343835 1 Dy gyzzz
106 -0.341944 1 Dy gxxyz 36 -0.268883 1 Dy dyz
59 0.239416 1 Dy dyy 61 -0.234705 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.542546D-01
MO Center= -5.1D-01, 2.4D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.525923 1 Dy dxz 51 -0.785006 1 Dy dxy
58 0.634815 1 Dy dxz 104 -0.432965 1 Dy gxxxz
111 -0.430808 1 Dy gxzzz 109 -0.426452 1 Dy gxyyz
57 -0.326586 1 Dy dxy 34 -0.305204 1 Dy dxz
110 0.228940 1 Dy gxyzz 103 0.223045 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.538909D-01
MO Center= -5.1D-01, 4.4D-03, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.522195 1 Dy dxy 52 0.781996 1 Dy dxz
57 0.632554 1 Dy dxy 103 -0.431242 1 Dy gxxxy
108 -0.429025 1 Dy gxyyy 110 -0.425131 1 Dy gxyzz
58 0.324959 1 Dy dxz 33 -0.305275 1 Dy dxy
109 -0.229295 1 Dy gxyyz 104 -0.221204 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.388003D-01
MO Center= -3.7D-01, -1.0D-03, 7.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.978832 1 Dy dxx 56 0.506416 1 Dy dxx
6 -0.457395 1 Dy s 9 -0.388210 1 Dy s
122 -0.343607 2 Cl s 107 -0.286831 1 Dy gxxzz
102 -0.284260 1 Dy gxxxx 105 -0.283164 1 Dy gxxyy
139 0.243720 2 Cl px 20 0.213662 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.320409D-01
MO Center= -1.4D+00, -4.5D-03, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.044172 1 Dy s 6 0.952447 1 Dy s
8 -0.566190 1 Dy s 1 -0.384196 1 Dy s
3 0.385671 1 Dy s 4 -0.381708 1 Dy s
55 -0.377703 1 Dy dzz 53 -0.366169 1 Dy dyy
114 0.305295 1 Dy gyyzz 2 -0.290236 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.773386D-01
MO Center= -2.6D-01, 8.7D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.554140 1 Dy pz 28 0.510838 1 Dy pz
52 0.468622 1 Dy dxz 30 -0.345606 1 Dy py
27 -0.318586 1 Dy py 51 -0.292396 1 Dy dxy
22 -0.163331 1 Dy pz 58 0.156041 1 Dy dxz
141 -0.145090 2 Cl pz 138 -0.139797 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.766442D-01
MO Center= -2.6D-01, -6.7D-03, 3.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.556941 1 Dy py 27 0.507794 1 Dy py
51 0.465899 1 Dy dxy 31 0.347362 1 Dy pz
28 0.316716 1 Dy pz 52 0.290461 1 Dy dxz
21 -0.163451 1 Dy py 57 0.153662 1 Dy dxy
140 -0.143945 2 Cl py 137 -0.139417 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.097953D-01
MO Center= 1.4D+00, -4.2D-03, 2.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.164484 1 Dy px 10 1.113107 1 Dy s
122 -0.722401 2 Cl s 9 -0.623233 1 Dy s
129 -0.616301 2 Cl s 50 0.587705 1 Dy dxx
56 0.536439 1 Dy dxx 130 0.363034 2 Cl px
26 0.230512 1 Dy px 139 0.154964 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.966744D-02
MO Center= -1.9D+00, 2.9D-03, 9.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.369490 1 Dy s 10 -2.095554 1 Dy s
122 -0.676621 2 Cl s 53 -0.661625 1 Dy dyy
55 -0.659848 1 Dy dzz 29 0.645438 1 Dy px
114 0.504508 1 Dy gyyzz 6 0.476398 1 Dy s
50 -0.445192 1 Dy dxx 105 0.436701 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.172583D-02
MO Center= 2.1D+00, -5.8D-03, -5.6D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.361959 2 Cl pz 131 -0.820664 2 Cl py
52 -0.635556 1 Dy dxz 28 -0.502626 1 Dy pz
141 -0.464841 2 Cl pz 51 0.382845 1 Dy dxy
27 0.302955 1 Dy py 140 0.280071 2 Cl py
109 0.276260 1 Dy gxyyz 111 0.277105 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.153969D-02
MO Center= 2.1D+00, -5.6D-03, 4.3D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.363936 2 Cl py 132 0.821885 2 Cl pz
51 -0.632670 1 Dy dxy 27 -0.499506 1 Dy py
140 -0.465520 2 Cl py 52 -0.381332 1 Dy dxz
28 -0.300854 1 Dy pz 141 -0.280534 2 Cl pz
108 0.275736 1 Dy gxyyy 110 0.274904 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038233D-02
MO Center= 1.1D+00, -2.8D-03, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.015923 2 Cl s 29 -2.059235 1 Dy px
10 -1.815981 1 Dy s 122 -1.337508 2 Cl s
9 -0.837670 1 Dy s 139 -0.678862 2 Cl px
50 -0.411916 1 Dy dxx 55 0.342507 1 Dy dzz
53 0.338875 1 Dy dyy 114 -0.249661 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.413506D-02
MO Center= -8.8D-01, 9.9D-03, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.713647 1 Dy pz 31 -1.496078 1 Dy pz
27 -1.084985 1 Dy py 30 0.947212 1 Dy py
132 0.653403 2 Cl pz 99 -0.450367 1 Dy fyyz
101 -0.450327 1 Dy fzzz 25 0.440406 1 Dy pz
52 -0.433784 1 Dy dxz 94 -0.432387 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.366902D-02
MO Center= -8.8D-01, -6.3D-03, -4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.717187 1 Dy py 30 -1.495257 1 Dy py
28 1.086848 1 Dy pz 31 -0.946357 1 Dy pz
131 0.650575 2 Cl py 98 -0.452489 1 Dy fyyy
100 -0.452899 1 Dy fyzz 24 0.443509 1 Dy py
93 -0.433556 1 Dy fxxy 51 -0.430747 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-9.985864D-03
MO Center= 2.1D+00, -7.0D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.532140 2 Cl s 130 -2.721616 2 Cl px
122 -2.419219 2 Cl s 29 -1.527340 1 Dy px
10 -1.479518 1 Dy s 9 -1.457422 1 Dy s
59 -0.479281 1 Dy dyy 61 -0.479102 1 Dy dzz
121 0.456861 2 Cl s 151 0.426897 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.800880D-02
MO Center= 4.3D-01, -2.4D-03, 2.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.002674 1 Dy s 26 2.807480 1 Dy px
50 1.178542 1 Dy dxx 55 -1.145764 1 Dy dzz
53 -1.117387 1 Dy dyy 29 -1.063529 1 Dy px
139 1.016641 2 Cl px 122 -0.998544 2 Cl s
114 0.891876 1 Dy gyyzz 10 -0.692586 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.949498D-02
MO Center= -3.3D-01, -1.2D-04, -2.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.607028 1 Dy dyz 55 2.085445 1 Dy dzz
53 -1.993821 1 Dy dyy 106 -1.735757 1 Dy gxxyz
113 -1.727375 1 Dy gyyyz 115 -1.726486 1 Dy gyzzz
60 -1.379599 1 Dy dyz 116 -0.994563 1 Dy gzzzz
105 0.986001 1 Dy gxxyy 107 -0.976950 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.081184D-02
MO Center= -3.3D-01, -3.8D-04, -1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.089203 1 Dy dyz 106 -1.976728 1 Dy gxxyz
113 -1.957141 1 Dy gyyyz 115 -1.954872 1 Dy gyzzz
53 1.873508 1 Dy dyy 55 -1.758953 1 Dy dzz
60 -1.554877 1 Dy dyz 112 -0.890708 1 Dy gyyyy
107 0.884713 1 Dy gxxzz 105 -0.871116 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.067129D-01
MO Center= -1.1D-01, -8.4D-05, -5.6D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.783112 1 Dy dxz 51 -2.497856 1 Dy dxy
58 -2.394784 1 Dy dxz 104 -2.287082 1 Dy gxxxz
109 -2.263840 1 Dy gxyyz 111 -2.267210 1 Dy gxzzz
57 1.250300 1 Dy dxy 103 1.194383 1 Dy gxxxy
110 1.190296 1 Dy gxyzz 108 1.181153 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.068711D-01
MO Center= -1.1D-01, -5.8D-04, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.779989 1 Dy dxy 52 2.495129 1 Dy dxz
57 -2.394591 1 Dy dxy 103 -2.286339 1 Dy gxxxy
108 -2.265939 1 Dy gxyyy 110 -2.262676 1 Dy gxyzz
58 -1.250231 1 Dy dxz 104 -1.193442 1 Dy gxxxz
109 -1.189033 1 Dy gxyyz 111 -1.180326 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579369D-01
MO Center= -1.8D-01, -3.5D-04, -2.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.045969 2 Cl s 26 -4.429903 1 Dy px
56 -3.566372 1 Dy dxx 9 -3.201278 1 Dy s
122 3.214720 2 Cl s 29 -2.210006 1 Dy px
10 -2.117111 1 Dy s 130 -1.924037 2 Cl px
139 -1.878695 2 Cl px 53 -1.789224 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.436600D-01
MO Center= 1.8D+00, -4.8D-03, -1.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.760916 1 Dy s 59 -4.219576 1 Dy dyy
61 -4.218233 1 Dy dzz 56 -3.897314 1 Dy dxx
129 2.509805 2 Cl s 122 -2.326291 2 Cl s
130 -2.304940 2 Cl px 50 -2.032022 1 Dy dxx
53 -1.887323 1 Dy dyy 55 -1.891748 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.633122D-01
MO Center= 1.6D+00, -5.7D-03, -2.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.941378 2 Cl dyz 96 0.764247 1 Dy fxyz
54 0.567734 1 Dy dyz 153 0.531275 2 Cl dzz
151 -0.523892 2 Cl dyy 95 -0.427901 1 Dy fxyy
97 0.429315 1 Dy fxzz 53 -0.318664 1 Dy dyy
55 0.318215 1 Dy dzz 113 -0.308602 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.651800D-01
MO Center= 1.6D+00, -5.6D-03, 9.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.051164 2 Cl dyz 96 0.782655 1 Dy fxyz
54 0.638518 1 Dy dyz 151 0.481589 2 Cl dyy
153 -0.461776 2 Cl dzz 95 0.355005 1 Dy fxyy
97 -0.348685 1 Dy fxzz 113 -0.347274 1 Dy gyyyz
115 -0.347193 1 Dy gyzzz 60 -0.336163 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.671209D-01
MO Center= 1.2D+00, 6.2D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.730697 1 Dy s 122 1.661000 2 Cl s
56 -1.541703 1 Dy dxx 94 -1.173935 1 Dy fxxz
139 -1.051617 2 Cl px 150 0.962561 2 Cl dxz
59 -0.881548 1 Dy dyy 61 -0.854386 1 Dy dzz
52 -0.843697 1 Dy dxz 132 -0.796520 2 Cl pz
Vector 57 Occ=0.000000D+00 E= 2.678518D-01
MO Center= 1.6D+00, -2.5D-02, -5.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.307374 1 Dy fxxy 149 -1.076392 2 Cl dxy
51 0.956126 1 Dy dxy 131 0.901869 2 Cl py
140 -0.851381 2 Cl py 27 -0.647839 1 Dy py
108 -0.639367 1 Dy gxyyy 110 -0.639910 1 Dy gxyzz
24 -0.607129 1 Dy py 103 -0.513350 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.692016D-01
MO Center= 7.1D-02, -4.4D-02, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.120042 1 Dy s 122 3.400729 2 Cl s
56 -3.354335 1 Dy dxx 139 -2.143126 2 Cl px
59 -1.983344 1 Dy dyy 61 -1.991682 1 Dy dzz
8 -1.508634 1 Dy s 129 1.454473 2 Cl s
121 -1.092287 2 Cl s 26 -1.002299 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.259162D-01
MO Center= 1.7D+00, -6.0D-03, 1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.010694 2 Cl pz 132 -1.282097 2 Cl pz
140 -1.074586 2 Cl py 138 -0.892295 2 Cl pz
131 0.685021 2 Cl py 28 -0.475144 1 Dy pz
94 0.475163 1 Dy fxxz 137 0.476873 2 Cl py
52 -0.447509 1 Dy dxz 31 0.435861 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.262662D-01
MO Center= 1.7D+00, -4.0D-03, -4.0D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.009142 2 Cl py 131 -1.279428 2 Cl py
141 1.074332 2 Cl pz 137 -0.891256 2 Cl py
132 -0.684326 2 Cl pz 27 -0.480321 1 Dy py
93 0.479047 1 Dy fxxy 138 -0.476580 2 Cl pz
51 -0.441109 1 Dy dxy 30 0.436295 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.625251D-01
MO Center= 2.1D+00, -6.0D-03, 1.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.335485 2 Cl s 129 -4.651124 2 Cl s
121 -3.186911 2 Cl s 9 2.426738 1 Dy s
148 -2.296502 2 Cl dxx 151 -1.701581 2 Cl dyy
153 -1.701423 2 Cl dzz 10 1.322210 1 Dy s
26 1.278370 1 Dy px 139 1.113591 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.641312D-01
MO Center= -4.3D-01, 3.5D-03, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.802766 1 Dy pz 101 -2.973787 1 Dy fzzz
99 -2.957820 1 Dy fyyz 28 2.845494 1 Dy pz
94 -2.764998 1 Dy fxxz 24 -2.338311 1 Dy py
84 -2.003805 1 Dy fxxz 89 -1.984581 1 Dy fyyz
91 -1.983514 1 Dy fzzz 100 1.912236 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.648877D-01
MO Center= -4.3D-01, -2.3D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.806113 1 Dy py 98 -2.978582 1 Dy fyyy
100 -2.949599 1 Dy fyzz 27 2.846209 1 Dy py
93 -2.770539 1 Dy fxxy 25 2.338084 1 Dy pz
83 -2.006159 1 Dy fxxy 88 -1.985579 1 Dy fyyy
90 -1.988223 1 Dy fyzz 21 1.861485 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.812439D-01
MO Center= 4.4D-01, -2.0D-03, 1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.571586 2 Cl s 9 -8.231175 1 Dy s
26 -4.995273 1 Dy px 121 -3.561730 2 Cl s
23 -3.033588 1 Dy px 92 2.622684 1 Dy fxxx
139 -2.579260 2 Cl px 95 2.381627 1 Dy fxyy
97 2.389700 1 Dy fxzz 53 2.131104 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.899489D-01
MO Center= -4.1D-01, -8.4D-04, -2.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.403653 1 Dy fyzz 98 -0.848600 1 Dy fyyy
9 0.772860 1 Dy s 70 -0.583100 1 Dy fyzz
122 -0.455549 2 Cl s 90 -0.323235 1 Dy fyzz
26 0.313771 1 Dy px 99 0.214895 1 Dy fyyz
61 -0.209572 1 Dy dzz 59 -0.207870 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.939611D-01
MO Center= -4.1D-01, -1.7D-05, -6.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.463007 1 Dy fyyz 101 -0.800677 1 Dy fzzz
69 -0.600974 1 Dy fyyz 89 -0.304294 1 Dy fyyz
71 0.200800 1 Dy fzzz 79 -0.137201 1 Dy fyyz
91 0.115159 1 Dy fzzz 100 -0.100214 1 Dy fyzz
109 -0.061237 1 Dy gxyyz 81 0.048529 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.042795D-01
MO Center= -1.7D-01, 4.0D-04, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.541033 1 Dy fxyz 95 -1.443227 1 Dy fxyy
97 1.435282 1 Dy fxzz 66 -0.549741 1 Dy fxyz
152 -0.371575 2 Cl dyz 65 0.311620 1 Dy fxyy
67 -0.311322 1 Dy fxzz 86 -0.250578 1 Dy fxyz
54 -0.220422 1 Dy dyz 153 -0.211929 2 Cl dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.757164 0.000000 0.000000 -0.000022 -0.000250 0.000641
2 Cl 3.634340 -0.010000 0.000000 0.000022 0.000250 -0.000641
atom: 2 xyz: 3(+) wall time: 1743.7 date: Tue May 17 08:47:38 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Caching 1-el integrals
Total DFT energy = -1345.309481391187
One electron energy = -2493.200455639547
Coulomb energy = 1081.633235636673
Exchange-Corr. energy = -80.844081744725
Nuclear repulsion energy = 147.101820356411
Numeric. integr. density = 53.999999952618
Total iterative time = 17.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.259375D+00
MO Center= -4.1D-01, 1.6D-04, -3.9D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721570 1 Dy s 4 -0.570794 1 Dy s
8 -0.477596 1 Dy s 3 0.268747 1 Dy s
6 0.241640 1 Dy s 9 -0.198638 1 Dy s
44 -0.170839 1 Dy dxx 47 -0.168449 1 Dy dyy
49 -0.168090 1 Dy dzz 7 -0.146368 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397661D+00
MO Center= -3.6D-01, 2.1D-04, -4.5D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.675021 1 Dy px 14 0.443910 1 Dy px
23 0.417324 1 Dy px 22 -0.283093 1 Dy pz
17 0.240057 1 Dy px 16 -0.192553 1 Dy pz
25 -0.167441 1 Dy pz 11 0.153940 1 Dy px
19 -0.109166 1 Dy pz 85 -0.073639 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392708D+00
MO Center= -4.0D-01, -6.0D-04, 7.5D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.660914 1 Dy py 15 0.449748 1 Dy py
24 0.392517 1 Dy py 22 0.258517 1 Dy pz
18 0.253843 1 Dy py 16 0.175929 1 Dy pz
12 0.155874 1 Dy py 25 0.153507 1 Dy pz
20 0.122418 1 Dy px 19 0.099332 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388918D+00
MO Center= -4.0D-01, 5.2D-04, -4.9D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.608489 1 Dy pz 16 0.414163 1 Dy pz
25 0.362667 1 Dy pz 21 -0.284522 1 Dy py
20 0.259475 1 Dy px 19 0.232740 1 Dy pz
15 -0.193650 1 Dy py 14 0.170683 1 Dy px
24 -0.169588 1 Dy py 23 0.161679 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.868250D-01
MO Center= 1.8D+00, 4.1D-05, 4.8D-03, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720065 2 Cl s 120 -0.402972 2 Cl s
122 0.302670 2 Cl s 119 -0.223184 2 Cl s
20 -0.140273 1 Dy px 50 0.122782 1 Dy dxx
118 0.109121 2 Cl s 14 -0.091338 1 Dy px
23 -0.078793 1 Dy px 148 0.072271 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.742439D-01
MO Center= -4.0D-01, 5.9D-05, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.542802 1 Dy fyyz 79 0.702332 1 Dy fyyz
63 -0.683684 1 Dy fxxy 89 0.442418 1 Dy fyyz
71 -0.411611 1 Dy fzzz 73 -0.311152 1 Dy fxxy
64 -0.307391 1 Dy fxxz 65 -0.244446 1 Dy fxyy
68 0.229674 1 Dy fyyy 83 -0.195678 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.718557D-01
MO Center= -4.0D-01, -1.5D-05, 1.5D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.344174 1 Dy fyzz 67 0.677624 1 Dy fxzz
80 0.612168 1 Dy fyzz 68 -0.473527 1 Dy fyyy
65 0.425197 1 Dy fxyy 90 0.386217 1 Dy fyzz
62 -0.367586 1 Dy fxxx 66 -0.317265 1 Dy fxyz
77 0.309157 1 Dy fxzz 69 0.236693 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.691345D-01
MO Center= -4.0D-01, -6.0D-04, 7.8D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.502868 1 Dy fxyz 65 1.014940 1 Dy fxyy
64 0.785985 1 Dy fxxz 76 0.684412 1 Dy fxyz
63 -0.603109 1 Dy fxxy 75 0.462341 1 Dy fxyy
86 0.430578 1 Dy fxyz 67 -0.366676 1 Dy fxzz
74 0.358224 1 Dy fxxz 85 0.292536 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.627577D-01
MO Center= -4.0D-01, 4.1D-04, 2.1D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.143009 1 Dy fxxy 64 0.990188 1 Dy fxxz
70 -0.622703 1 Dy fyzz 73 0.521244 1 Dy fxxy
71 -0.469983 1 Dy fzzz 74 0.451527 1 Dy fxxz
69 0.419127 1 Dy fyyz 83 0.329503 1 Dy fxxy
66 -0.323716 1 Dy fxyz 84 0.285449 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.568518D-01
MO Center= -4.0D-01, -1.9D-04, -8.2D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.323656 1 Dy fxyz 64 -0.879729 1 Dy fxxz
63 0.853536 1 Dy fxxy 67 -0.702618 1 Dy fxzz
76 0.603912 1 Dy fxyz 69 0.519843 1 Dy fyyz
74 -0.401471 1 Dy fxxz 73 0.389527 1 Dy fxxy
86 0.381933 1 Dy fxyz 65 0.371640 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.487517D-01
MO Center= -3.9D-01, 7.2D-04, -1.3D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957707 1 Dy fxzz 70 -0.859039 1 Dy fyzz
64 -0.644904 1 Dy fxxz 65 0.645544 1 Dy fxyy
62 -0.534597 1 Dy fxxx 77 0.438002 1 Dy fxzz
80 -0.392222 1 Dy fyzz 74 -0.294844 1 Dy fxxz
75 0.295485 1 Dy fxyy 87 0.282779 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.262004D-01
MO Center= -4.0D-01, -4.6D-07, -7.3D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.765861 1 Dy fxyz 65 -1.046269 1 Dy fxyy
67 0.948396 1 Dy fxzz 76 0.808778 1 Dy fxyz
86 0.519751 1 Dy fxyz 75 -0.479291 1 Dy fxyy
77 0.434300 1 Dy fxzz 85 -0.308279 1 Dy fxyy
87 0.278792 1 Dy fxzz 64 0.203613 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.535949D-01
MO Center= 1.6D+00, 1.9D-04, 3.8D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512562 2 Cl px 50 -0.461354 1 Dy dxx
9 -0.342231 1 Dy s 123 -0.329910 2 Cl px
139 0.257494 2 Cl px 133 0.249132 2 Cl px
53 0.188707 1 Dy dyy 55 0.187337 1 Dy dzz
8 0.169821 1 Dy s 102 0.135792 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.249162D-01
MO Center= 1.7D+00, -2.2D-04, 4.6D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.417021 1 Dy dxz 138 0.418251 2 Cl pz
51 -0.345134 1 Dy dxy 137 -0.346003 2 Cl py
125 -0.255613 2 Cl pz 141 0.252106 2 Cl pz
124 0.211453 2 Cl py 140 -0.208503 2 Cl py
135 0.189904 2 Cl pz 134 -0.157097 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.248026D-01
MO Center= 1.7D+00, 2.4D-04, 4.9D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.416952 1 Dy dxy 137 0.418379 2 Cl py
52 0.344750 1 Dy dxz 138 0.346076 2 Cl pz
124 -0.255671 2 Cl py 140 0.251960 2 Cl py
125 -0.211492 2 Cl pz 141 0.208471 2 Cl pz
134 0.189955 2 Cl py 135 0.157132 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.819286D-01
MO Center= -5.3D-01, 1.3D-03, -8.6D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.493605 1 Dy s 50 -0.596705 1 Dy dxx
8 -0.397726 1 Dy s 56 -0.369397 1 Dy dxx
53 0.342959 1 Dy dyy 55 0.319098 1 Dy dzz
114 -0.244640 1 Dy gyyzz 5 0.216684 1 Dy s
4 -0.165476 1 Dy s 102 0.163828 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.063247D-01
MO Center= -4.1D-01, -2.7D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.406512 1 Dy dyz 55 -0.639565 1 Dy dzz
53 0.635008 1 Dy dyy 60 0.459382 1 Dy dyz
106 -0.427158 1 Dy gxxyz 113 -0.401288 1 Dy gyyyz
115 -0.403059 1 Dy gyzzz 36 -0.291719 1 Dy dyz
59 0.211023 1 Dy dyy 61 -0.205269 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.019568D-01
MO Center= -4.1D-01, 3.3D-04, -3.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.272003 1 Dy dyz 53 -0.702422 1 Dy dyy
55 0.702028 1 Dy dzz 60 0.426897 1 Dy dyz
106 -0.387802 1 Dy gxxyz 113 -0.364746 1 Dy gyyyz
115 -0.364490 1 Dy gyzzz 36 -0.261512 1 Dy dyz
61 0.236573 1 Dy dzz 59 -0.234774 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.792563D-01
MO Center= -5.3D-01, -2.0D-03, -1.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.726733 1 Dy dxy 57 0.629519 1 Dy dxy
103 -0.501729 1 Dy gxxxy 108 -0.488369 1 Dy gxyyy
110 -0.489117 1 Dy gxyzz 52 0.369583 1 Dy dxz
33 -0.360793 1 Dy dxy 45 0.209643 1 Dy dxy
140 -0.206373 2 Cl py 27 -0.176152 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.790540D-01
MO Center= -5.3D-01, 4.4D-03, 2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.723827 1 Dy dxz 58 0.628731 1 Dy dxz
104 -0.500143 1 Dy gxxxz 109 -0.488080 1 Dy gxyyz
111 -0.487736 1 Dy gxzzz 51 -0.368447 1 Dy dxy
34 -0.360078 1 Dy dxz 46 0.209126 1 Dy dxz
141 -0.206345 2 Cl pz 28 -0.174472 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.578362D-01
MO Center= -1.2D+00, 1.2D-03, -3.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.743817 1 Dy dxx 9 0.436483 1 Dy s
26 -0.337444 1 Dy px 56 0.322484 1 Dy dxx
55 -0.298874 1 Dy dzz 53 -0.291968 1 Dy dyy
122 -0.264552 2 Cl s 20 0.259030 1 Dy px
29 -0.215499 1 Dy px 139 0.213333 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.009025D-01
MO Center= -2.5D-01, -7.3D-04, -4.1D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.608084 1 Dy py 51 0.507641 1 Dy dxy
30 0.470777 1 Dy py 28 0.357643 1 Dy pz
52 0.299217 1 Dy dxz 31 0.276785 1 Dy pz
21 -0.187963 1 Dy py 140 -0.157338 2 Cl py
137 -0.142769 2 Cl py 103 -0.141655 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.003589D-01
MO Center= -2.5D-01, -1.2D-03, 5.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.606181 1 Dy pz 52 0.503915 1 Dy dxz
31 0.473993 1 Dy pz 27 -0.356548 1 Dy py
51 -0.295781 1 Dy dxy 30 -0.278894 1 Dy py
22 -0.187464 1 Dy pz 141 -0.156459 2 Cl pz
138 -0.142463 2 Cl pz 104 -0.140672 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.197376D-01
MO Center= 1.3D+00, 1.2D-04, 9.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.230104 1 Dy s 29 1.169098 1 Dy px
129 -0.752158 2 Cl s 122 -0.616593 2 Cl s
9 -0.546247 1 Dy s 50 0.527708 1 Dy dxx
56 0.451237 1 Dy dxx 26 0.341361 1 Dy px
130 0.299098 2 Cl px 139 0.188535 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.238719D-02
MO Center= -2.0D+00, 5.9D-04, -3.5D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.133556 1 Dy s 10 -1.880006 1 Dy s
29 0.754141 1 Dy px 122 -0.583154 2 Cl s
53 -0.374047 1 Dy dyy 55 -0.373103 1 Dy dzz
129 -0.331144 2 Cl s 59 -0.273733 1 Dy dyy
61 -0.274547 1 Dy dzz 139 0.247646 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.379219D-02
MO Center= 2.1D+00, 4.3D-03, -1.1D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.207849 2 Cl pz 131 -0.817422 2 Cl py
28 -0.658990 1 Dy pz 52 -0.563092 1 Dy dxz
27 0.446600 1 Dy py 141 -0.421379 2 Cl pz
51 0.381136 1 Dy dxy 140 0.285222 2 Cl py
109 0.246146 1 Dy gxyyz 111 0.245768 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.370333D-02
MO Center= 2.1D+00, -3.9D-03, 3.0D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.201836 2 Cl py 132 0.813977 2 Cl pz
27 -0.668927 1 Dy py 51 -0.558455 1 Dy dxy
28 -0.452411 1 Dy pz 140 -0.419101 2 Cl py
52 -0.378179 1 Dy dxz 141 -0.283798 2 Cl pz
108 0.243439 1 Dy gxyyy 110 0.243898 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.656787D-02
MO Center= 1.4D+00, 2.0D-03, -4.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.767443 2 Cl s 29 -1.836266 1 Dy px
10 -1.634133 1 Dy s 122 -1.418304 2 Cl s
9 -0.866906 1 Dy s 139 -0.652597 2 Cl px
53 0.407817 1 Dy dyy 55 0.404968 1 Dy dzz
50 -0.395988 1 Dy dxx 114 -0.305147 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.721098D-02
MO Center= -9.0D-01, 4.0D-03, 1.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.568916 1 Dy py 30 -1.550676 1 Dy py
28 0.920956 1 Dy pz 31 -0.910659 1 Dy pz
131 0.840431 2 Cl py 51 -0.568847 1 Dy dxy
132 0.494008 2 Cl pz 93 -0.398673 1 Dy fxxy
140 -0.372924 2 Cl py 24 0.369451 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.700893D-02
MO Center= -9.0D-01, -7.0D-03, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.577361 1 Dy pz 31 -1.550381 1 Dy pz
27 -0.926650 1 Dy py 30 0.910378 1 Dy py
132 0.831717 2 Cl pz 52 -0.563537 1 Dy dxz
131 -0.487923 2 Cl py 94 -0.400779 1 Dy fxxz
25 0.372460 1 Dy pz 99 -0.372871 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.544099D-02
MO Center= 2.1D+00, -3.2D-04, 5.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.432179 2 Cl s 130 -2.644402 2 Cl px
122 -2.508625 2 Cl s 10 -1.659398 1 Dy s
29 -1.543221 1 Dy px 9 -1.047377 1 Dy s
121 0.477851 2 Cl s 59 -0.475392 1 Dy dyy
61 -0.475365 1 Dy dzz 151 0.444229 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.477938D-02
MO Center= -3.4D-01, 1.5D-04, -2.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.696791 1 Dy dyz 106 -1.773447 1 Dy gxxyz
113 -1.750418 1 Dy gyyyz 115 -1.751447 1 Dy gyzzz
53 1.723288 1 Dy dyy 55 -1.613592 1 Dy dzz
60 -1.545304 1 Dy dyz 107 0.812609 1 Dy gxxzz
112 -0.811414 1 Dy gyyyy 105 -0.788235 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.704032D-02
MO Center= -3.4D-01, 6.6D-06, 4.2D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.370266 1 Dy dyz 55 1.916813 1 Dy dzz
53 -1.837530 1 Dy dyy 106 -1.617643 1 Dy gxxyz
113 -1.596488 1 Dy gyyyz 115 -1.596546 1 Dy gyzzz
60 -1.391161 1 Dy dyz 105 0.909604 1 Dy gxxyy
116 -0.904561 1 Dy gzzzz 107 -0.892450 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.937803D-02
MO Center= 1.9D-01, -1.5D-04, 8.8D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.588961 1 Dy s 26 2.600222 1 Dy px
29 -1.284040 1 Dy px 50 1.174734 1 Dy dxx
55 -0.940713 1 Dy dzz 53 -0.895212 1 Dy dyy
139 0.827139 2 Cl px 122 -0.821548 2 Cl s
10 -0.713911 1 Dy s 114 0.709893 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.219828D-02
MO Center= -5.3D-02, 3.5D-03, 1.8D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.968019 1 Dy dxy 57 -2.658729 1 Dy dxy
103 -2.362991 1 Dy gxxxy 108 -2.348378 1 Dy gxyyy
110 -2.347285 1 Dy gxyzz 131 0.773636 2 Cl py
30 -0.657318 1 Dy py 52 -0.656435 1 Dy dxz
45 -0.598180 1 Dy dxy 140 0.369056 2 Cl py
Vector 50 Occ=0.000000D+00 E= 9.228244D-02
MO Center= -5.4D-02, -3.6D-03, -1.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.970521 1 Dy dxz 58 -2.658571 1 Dy dxz
104 -2.364236 1 Dy gxxxz 109 -2.348610 1 Dy gxyyz
111 -2.349616 1 Dy gxzzz 132 0.773262 2 Cl pz
31 -0.656932 1 Dy pz 51 0.655950 1 Dy dxy
46 -0.598858 1 Dy dxz 141 0.369162 2 Cl pz
Vector 51 Occ=0.000000D+00 E= 1.382627D-01
MO Center= -1.9D-01, -1.6D-04, 5.7D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.522806 2 Cl s 9 -4.076924 1 Dy s
26 -4.096288 1 Dy px 122 2.965878 2 Cl s
56 -2.816589 1 Dy dxx 10 -2.209119 1 Dy s
29 -2.063034 1 Dy px 139 -1.819301 2 Cl px
53 -1.661655 1 Dy dyy 55 -1.666447 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.110989D-01
MO Center= 9.5D-02, 2.5D-04, 1.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.259632 1 Dy s 56 -5.175186 1 Dy dxx
129 4.157737 2 Cl s 59 -3.930547 1 Dy dyy
61 -3.930028 1 Dy dzz 26 -2.167852 1 Dy px
130 -2.050347 2 Cl px 8 -1.451325 1 Dy s
29 -1.128244 1 Dy px 53 -1.086594 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.496449D-01
MO Center= 1.5D+00, -5.2D-04, 9.9D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.410722 2 Cl s 9 -3.357453 1 Dy s
139 -2.912116 2 Cl px 130 1.595260 2 Cl px
53 1.532169 1 Dy dyy 55 1.529106 1 Dy dzz
121 -1.397464 2 Cl s 50 1.344978 1 Dy dxx
114 -1.219554 1 Dy gyyzz 92 -1.129936 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.563789D-01
MO Center= 1.4D+00, 1.2D-03, 4.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.437921 1 Dy fxxy 149 -1.137040 2 Cl dxy
51 0.951444 1 Dy dxy 131 0.795825 2 Cl py
140 -0.665157 2 Cl py 108 -0.640253 1 Dy gxyyy
110 -0.640426 1 Dy gxyzz 27 -0.629647 1 Dy py
24 -0.543096 1 Dy py 103 -0.527162 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.564236D-01
MO Center= 1.4D+00, -1.3D-04, -1.5D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.437895 1 Dy fxxz 150 -1.136798 2 Cl dxz
52 0.951746 1 Dy dxz 132 0.796540 2 Cl pz
141 -0.666315 2 Cl pz 109 -0.640854 1 Dy gxyyz
111 -0.640506 1 Dy gxzzz 28 -0.630451 1 Dy pz
25 -0.544208 1 Dy pz 104 -0.527265 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.607177D-01
MO Center= 1.6D+00, -1.9D-04, 4.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045716 2 Cl dyz 96 0.931635 1 Dy fxyz
54 0.514837 1 Dy dyz 151 0.466695 2 Cl dyy
153 -0.468163 2 Cl dzz 95 0.415453 1 Dy fxyy
97 -0.417407 1 Dy fxzz 60 -0.305022 1 Dy dyz
113 -0.279395 1 Dy gyyyz 115 -0.279272 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.611110D-01
MO Center= 1.6D+00, -4.3D-04, 3.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936555 2 Cl dyz 96 0.822128 1 Dy fxyz
151 -0.524130 2 Cl dyy 153 0.523484 2 Cl dzz
54 0.467428 1 Dy dyz 95 -0.460214 1 Dy fxyy
97 0.459425 1 Dy fxzz 60 -0.274284 1 Dy dyz
55 0.262287 1 Dy dzz 53 -0.260359 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205468D-01
MO Center= 1.8D+00, 2.0D-03, 2.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.882354 2 Cl pz 140 -1.384346 2 Cl py
132 -1.227176 2 Cl pz 131 0.902597 2 Cl py
138 -0.840937 2 Cl pz 137 0.618459 2 Cl py
52 -0.398920 1 Dy dxz 31 0.371030 1 Dy pz
51 0.293222 1 Dy dxy 94 0.288662 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206802D-01
MO Center= 1.8D+00, -1.1D-03, 4.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.882436 2 Cl py 141 1.384198 2 Cl pz
131 -1.227732 2 Cl py 132 -0.902686 2 Cl pz
137 -0.841075 2 Cl py 138 -0.618456 2 Cl pz
51 -0.401032 1 Dy dxy 30 0.370046 1 Dy py
52 -0.295038 1 Dy dxz 93 0.284945 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.602927D-01
MO Center= 2.1D+00, -1.1D-03, 9.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.015678 2 Cl s 129 -4.746448 2 Cl s
121 -3.076789 2 Cl s 9 2.381048 1 Dy s
148 -2.238944 2 Cl dxx 151 -1.638980 2 Cl dyy
153 -1.639212 2 Cl dzz 26 1.504306 1 Dy px
10 1.316449 1 Dy s 139 1.219419 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.375818D-01
MO Center= -4.4D-01, -1.6D-03, -8.7D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.694083 1 Dy py 98 -2.954600 1 Dy fyyy
100 -2.949086 1 Dy fyzz 27 2.914469 1 Dy py
93 -2.687204 1 Dy fxxy 25 2.230587 1 Dy pz
83 -1.972026 1 Dy fxxy 88 -1.953430 1 Dy fyyy
90 -1.954387 1 Dy fyzz 99 -1.885199 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.382826D-01
MO Center= -4.4D-01, 1.9D-03, -3.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.701177 1 Dy pz 101 -2.963135 1 Dy fzzz
99 -2.936259 1 Dy fyyz 28 2.913893 1 Dy pz
94 -2.691485 1 Dy fxxz 24 -2.233563 1 Dy py
84 -1.974534 1 Dy fxxz 89 -1.958634 1 Dy fyyz
91 -1.955727 1 Dy fzzz 22 1.831767 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.429008D-01
MO Center= -4.1D-01, 1.8D-04, -6.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391328 1 Dy fyyz 101 -0.859089 1 Dy fzzz
69 -0.489573 1 Dy fyyz 89 -0.249743 1 Dy fyyz
100 -0.237425 1 Dy fyzz 24 0.173132 1 Dy py
71 0.162311 1 Dy fzzz 27 0.133506 1 Dy py
93 -0.129229 1 Dy fxxy 98 -0.103903 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.433892D-01
MO Center= -4.1D-01, 7.9D-05, -3.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482225 1 Dy fyzz 98 -0.770785 1 Dy fyyy
70 -0.489830 1 Dy fyzz 90 -0.192421 1 Dy fyzz
68 0.164033 1 Dy fyyy 101 -0.104951 1 Dy fzzz
88 0.101882 1 Dy fyyy 25 0.089845 1 Dy pz
122 -0.074848 2 Cl s 110 -0.073501 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.701107D-01
MO Center= 4.3D-01, -4.3D-04, 4.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.745027 2 Cl s 9 -8.216708 1 Dy s
26 -4.971002 1 Dy px 121 -3.623898 2 Cl s
23 -2.929680 1 Dy px 92 2.589960 1 Dy fxxx
139 -2.556041 2 Cl px 97 2.346908 1 Dy fxzz
95 2.328667 1 Dy fxyy 53 2.121619 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.864817D-01
MO Center= -1.3D-01, 2.3D-05, 5.9D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830447 1 Dy fxyz 95 1.293354 1 Dy fxyy
97 -1.234714 1 Dy fxzz 66 -0.566209 1 Dy fxyz
152 -0.446905 2 Cl dyz 54 -0.267865 1 Dy dyz
67 0.253824 1 Dy fxzz 65 -0.251905 1 Dy fxyy
86 -0.227502 1 Dy fxyz 151 -0.220265 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.895211D-01
MO Center= -1.4D-01, -1.8D-05, -6.8D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535624 1 Dy fxyz 97 1.426524 1 Dy fxzz
95 -1.412389 1 Dy fxyy 66 -0.514245 1 Dy fxyz
152 -0.395014 2 Cl dyz 65 0.288124 1 Dy fxyy
67 -0.287640 1 Dy fxzz 54 -0.237823 1 Dy dyz
153 -0.225877 2 Cl dzz 86 -0.215571 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.199136D-01
MO Center= 6.7D-01, 2.0D-05, 3.3D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.588981 1 Dy s 56 -5.852699 1 Dy dxx
59 -4.548452 1 Dy dyy 61 -4.547844 1 Dy dzz
53 -4.262298 1 Dy dyy 55 -4.266738 1 Dy dzz
95 3.774611 1 Dy fxyy 97 3.777042 1 Dy fxzz
26 -3.731393 1 Dy px 23 -3.414515 1 Dy px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.224393D+00
MO Center= -4.0D-01, 2.1D-05, -5.1D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731575 1 Dy s 4 -0.437930 1 Dy s
8 -0.410128 1 Dy s 9 -0.335114 1 Dy s
44 -0.191805 1 Dy dxx 47 -0.191707 1 Dy dyy
49 -0.191512 1 Dy dzz 1 0.176538 1 Dy s
50 0.160869 1 Dy dxx 7 -0.145980 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318964D+00
MO Center= -3.4D-01, -2.3D-04, 4.4D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.637389 1 Dy px 23 0.434260 1 Dy px
14 0.428064 1 Dy px 22 -0.268509 1 Dy pz
17 0.207227 1 Dy px 16 -0.183624 1 Dy pz
25 -0.171461 1 Dy pz 11 0.147613 1 Dy px
19 -0.091831 1 Dy pz 121 0.091749 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315532D+00
MO Center= -4.0D-01, 1.3D-03, -8.2D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.671133 1 Dy py 15 0.459058 1 Dy py
24 0.429227 1 Dy py 18 0.229069 1 Dy py
22 0.189927 1 Dy pz 12 0.158181 1 Dy py
16 0.129733 1 Dy pz 25 0.121105 1 Dy pz
19 0.064759 1 Dy pz 83 -0.050810 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.314344D+00
MO Center= -3.9D-01, -1.1D-03, 6.9D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.615928 1 Dy pz 16 0.421805 1 Dy pz
25 0.395231 1 Dy pz 20 0.260906 1 Dy px
19 0.210220 1 Dy pz 21 -0.193514 1 Dy py
23 0.178675 1 Dy px 14 0.175441 1 Dy px
13 0.145294 1 Dy pz 15 -0.132683 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.826948D-01
MO Center= 1.8D+00, 6.9D-05, 4.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717671 2 Cl s 120 -0.401435 2 Cl s
122 0.302172 2 Cl s 119 -0.222478 2 Cl s
20 -0.157269 1 Dy px 50 0.142492 1 Dy dxx
118 0.108743 2 Cl s 14 -0.105243 1 Dy px
23 -0.097378 1 Dy px 148 0.069721 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.252500D-01
MO Center= -2.8D-01, 6.1D-04, -2.5D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318342 1 Dy s 70 0.681052 1 Dy fyzz
1 -0.565435 1 Dy s 50 -0.520928 1 Dy dxx
3 0.474276 1 Dy s 53 -0.451029 1 Dy dyy
55 -0.452822 1 Dy dzz 105 0.437165 1 Dy gxxyy
107 0.437721 1 Dy gxxzz 65 -0.424430 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.956647D-01
MO Center= -4.0D-01, 2.7D-04, 4.2D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.752966 1 Dy fxyz 65 -0.985012 1 Dy fxyy
67 0.984461 1 Dy fxzz 76 0.816627 1 Dy fxyz
86 0.562866 1 Dy fxyz 75 -0.458577 1 Dy fxyy
77 0.458810 1 Dy fxzz 85 -0.316147 1 Dy fxyy
87 0.316211 1 Dy fxzz 96 0.230447 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.477792D-01
MO Center= 1.4D+00, -2.0D-03, 1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484846 2 Cl px 9 -0.339534 1 Dy s
50 -0.340780 1 Dy dxx 65 0.315316 1 Dy fxyy
70 -0.315181 1 Dy fyzz 123 -0.311058 2 Cl px
67 0.295007 1 Dy fxzz 139 0.249564 2 Cl px
133 0.234174 2 Cl px 53 0.218154 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.250137D-01
MO Center= 1.7D+00, -2.9D-03, 5.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.494600 2 Cl py 51 0.430371 1 Dy dxy
124 -0.302567 2 Cl py 140 0.300478 2 Cl py
138 -0.229425 2 Cl pz 134 0.224995 2 Cl py
52 -0.200230 1 Dy dxz 110 -0.164290 1 Dy gxyzz
108 -0.163072 1 Dy gxyyy 125 0.140347 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.248958D-01
MO Center= 1.7D+00, 1.4D-03, 6.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.494411 2 Cl pz 52 0.430086 1 Dy dxz
125 -0.302440 2 Cl pz 141 0.300355 2 Cl pz
137 0.229905 2 Cl py 135 0.224910 2 Cl pz
51 0.199326 1 Dy dxy 109 -0.164446 1 Dy gxyyz
111 -0.162809 1 Dy gxzzz 124 -0.140638 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.644280D-01
MO Center= -3.9D-01, 5.5D-03, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.981871 1 Dy fyzz 6 -0.734164 1 Dy s
80 0.478387 1 Dy fyzz 64 0.442229 1 Dy fxxz
55 0.427189 1 Dy dzz 53 0.422392 1 Dy dyy
114 -0.349819 1 Dy gyyzz 90 0.346392 1 Dy fyzz
9 0.343977 1 Dy s 1 0.320476 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.478943D-01
MO Center= -4.1D-01, -4.5D-05, 8.6D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.903681 1 Dy fxyy 70 0.718330 1 Dy fyzz
67 0.694986 1 Dy fxzz 62 -0.531985 1 Dy fxxx
75 0.438879 1 Dy fxyy 64 0.355801 1 Dy fxxz
80 0.348586 1 Dy fyzz 77 0.336947 1 Dy fxzz
85 0.314326 1 Dy fxyy 72 -0.256098 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.462556D-01
MO Center= -4.0D-01, -7.2D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.289804 1 Dy fyyz 63 -0.910557 1 Dy fxxy
79 0.627855 1 Dy fyyz 89 0.457843 1 Dy fyyz
73 -0.442943 1 Dy fxxy 71 -0.396604 1 Dy fzzz
83 -0.325079 1 Dy fxxy 68 0.254162 1 Dy fyyy
99 0.251047 1 Dy fyyz 66 0.248949 1 Dy fxyz
Vector 28 Occ=0.000000D+00 E=-3.276000D-01
MO Center= -4.1D-01, -4.5D-03, 1.3D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.331713 1 Dy fxyz 64 0.825902 1 Dy fxxz
67 -0.740792 1 Dy fxzz 76 0.652706 1 Dy fxyz
65 0.573650 1 Dy fxyy 69 -0.551490 1 Dy fyyz
86 0.477741 1 Dy fxyz 74 0.402816 1 Dy fxxz
63 -0.364135 1 Dy fxxy 77 -0.362189 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.130725D-01
MO Center= -4.3D-01, 1.0D-02, -4.0D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005879 1 Dy fxxz 63 0.828658 1 Dy fxxy
70 -0.603882 1 Dy fyzz 66 -0.572355 1 Dy fxyz
74 0.493148 1 Dy fxxz 71 -0.475057 1 Dy fzzz
69 0.418316 1 Dy fyyz 73 0.406302 1 Dy fxxy
84 0.366058 1 Dy fxxz 83 0.301155 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.060587D-01
MO Center= -4.3D-01, -4.2D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.164522 1 Dy fxyz 63 0.920628 1 Dy fxxy
69 0.644895 1 Dy fyyz 64 -0.605087 1 Dy fxxz
67 -0.574503 1 Dy fxzz 76 0.574072 1 Dy fxyz
73 0.452302 1 Dy fxxy 86 0.423234 1 Dy fxyz
65 0.404655 1 Dy fxyy 83 0.336629 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.648648D-01
MO Center= -4.0D-01, -2.7D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.168561 1 Dy dyz 53 -0.646757 1 Dy dyy
55 0.647592 1 Dy dzz 60 0.467130 1 Dy dyz
113 -0.317642 1 Dy gyyyz 115 -0.316839 1 Dy gyzzz
106 -0.301441 1 Dy gxxyz 59 -0.258167 1 Dy dyy
61 0.259160 1 Dy dzz 36 -0.244672 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.625129D-01
MO Center= -3.9D-01, -1.8D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.285563 1 Dy dyz 53 0.584942 1 Dy dyy
55 -0.578134 1 Dy dzz 60 0.524494 1 Dy dyz
113 -0.347737 1 Dy gyyyz 115 -0.343565 1 Dy gyzzz
106 -0.341670 1 Dy gxxyz 36 -0.268673 1 Dy dyz
59 0.239578 1 Dy dyy 61 -0.234881 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.542534D-01
MO Center= -5.1D-01, 2.0D-03, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.527708 1 Dy dxz 51 -0.781031 1 Dy dxy
58 0.635565 1 Dy dxz 104 -0.433470 1 Dy gxxxz
111 -0.431304 1 Dy gxzzz 109 -0.426985 1 Dy gxyyz
57 -0.324917 1 Dy dxy 34 -0.305561 1 Dy dxz
110 0.227831 1 Dy gxyzz 103 0.221923 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.538897D-01
MO Center= -5.1D-01, 4.3D-03, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.524065 1 Dy dxy 52 0.777754 1 Dy dxz
57 0.633336 1 Dy dxy 103 -0.431773 1 Dy gxxxy
108 -0.429544 1 Dy gxyyy 110 -0.425687 1 Dy gxyzz
58 0.323194 1 Dy dxz 33 -0.305648 1 Dy dxy
109 -0.228112 1 Dy gxyyz 104 -0.220009 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.387999D-01
MO Center= -3.7D-01, -9.9D-04, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.978747 1 Dy dxx 56 0.506385 1 Dy dxx
6 -0.457227 1 Dy s 9 -0.387976 1 Dy s
122 -0.343599 2 Cl s 107 -0.286819 1 Dy gxxzz
102 -0.284225 1 Dy gxxxx 105 -0.283072 1 Dy gxxyy
139 0.243734 2 Cl px 20 0.213689 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.320430D-01
MO Center= -1.4D+00, -7.1D-03, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.044295 1 Dy s 6 0.952541 1 Dy s
8 -0.566242 1 Dy s 1 -0.384235 1 Dy s
3 0.385713 1 Dy s 4 -0.381751 1 Dy s
55 -0.377772 1 Dy dzz 53 -0.366114 1 Dy dyy
114 0.305315 1 Dy gyyzz 2 -0.290266 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.773388D-01
MO Center= -2.6D-01, 9.0D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.555330 1 Dy pz 28 0.511932 1 Dy pz
52 0.469613 1 Dy dxz 30 -0.343691 1 Dy py
27 -0.316824 1 Dy py 51 -0.290781 1 Dy dxy
22 -0.163684 1 Dy pz 58 0.156360 1 Dy dxz
141 -0.145402 2 Cl pz 138 -0.140096 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.766461D-01
MO Center= -2.6D-01, -6.2D-03, 3.4D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.558131 1 Dy py 27 0.508893 1 Dy py
51 0.466905 1 Dy dxy 31 0.345433 1 Dy pz
28 0.314966 1 Dy pz 52 0.288839 1 Dy dxz
21 -0.163804 1 Dy py 57 0.153994 1 Dy dxy
140 -0.144259 2 Cl py 137 -0.139717 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.097964D-01
MO Center= 1.4D+00, 2.3D-05, 4.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.164500 1 Dy px 10 1.113009 1 Dy s
122 -0.722430 2 Cl s 9 -0.623107 1 Dy s
129 -0.616298 2 Cl s 50 0.587715 1 Dy dxx
56 0.536436 1 Dy dxx 130 0.363040 2 Cl px
26 0.230519 1 Dy px 139 0.154976 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.966865D-02
MO Center= -1.9D+00, -5.6D-04, 6.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.369462 1 Dy s 10 -2.095632 1 Dy s
122 -0.676688 2 Cl s 53 -0.661611 1 Dy dyy
55 -0.659851 1 Dy dzz 29 0.645368 1 Dy px
114 0.504505 1 Dy gyyzz 6 0.476386 1 Dy s
50 -0.445185 1 Dy dxx 105 0.436691 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.172629D-02
MO Center= 2.1D+00, -5.9D-05, 5.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.365201 2 Cl pz 131 -0.815269 2 Cl py
52 -0.637041 1 Dy dxz 28 -0.503803 1 Dy pz
141 -0.465939 2 Cl pz 51 0.380349 1 Dy dxy
27 0.300973 1 Dy py 109 0.276912 1 Dy gxyyz
111 0.277751 1 Dy gxzzz 140 0.278234 2 Cl py
Vector 42 Occ=0.000000D+00 E=-4.154072D-02
MO Center= 2.1D+00, 1.1D-04, 5.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.367182 2 Cl py 132 0.816476 2 Cl pz
51 -0.634176 1 Dy dxy 27 -0.500696 1 Dy py
140 -0.466623 2 Cl py 52 -0.378815 1 Dy dxz
28 -0.298879 1 Dy pz 141 -0.278683 2 Cl pz
108 0.276390 1 Dy gxyyy 110 0.275566 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038319D-02
MO Center= 1.1D+00, 7.0D-04, -8.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.015872 2 Cl s 29 -2.059221 1 Dy px
10 -1.815975 1 Dy s 122 -1.337470 2 Cl s
9 -0.837631 1 Dy s 139 -0.678870 2 Cl px
50 -0.411930 1 Dy dxx 55 0.342532 1 Dy dzz
53 0.338843 1 Dy dyy 114 -0.249657 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.413529D-02
MO Center= -8.8D-01, 8.8D-03, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.718188 1 Dy pz 31 -1.499999 1 Dy pz
27 -1.077772 1 Dy py 30 0.940954 1 Dy py
132 0.655244 2 Cl pz 99 -0.451580 1 Dy fyyz
101 -0.451523 1 Dy fzzz 25 0.441583 1 Dy pz
52 -0.434971 1 Dy dxz 94 -0.433518 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.367067D-02
MO Center= -8.8D-01, -7.4D-03, -5.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.721739 1 Dy py 30 -1.499210 1 Dy py
28 1.079601 1 Dy pz 31 -0.940037 1 Dy pz
131 0.652362 2 Cl py 98 -0.453694 1 Dy fyyy
100 -0.454080 1 Dy fyzz 24 0.444682 1 Dy py
93 -0.434698 1 Dy fxxy 51 -0.431918 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-9.986439D-03
MO Center= 2.1D+00, -1.3D-03, 1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.532176 2 Cl s 130 -2.721649 2 Cl px
122 -2.419210 2 Cl s 29 -1.527329 1 Dy px
10 -1.479469 1 Dy s 9 -1.457509 1 Dy s
59 -0.479296 1 Dy dyy 61 -0.479095 1 Dy dzz
121 0.456855 2 Cl s 151 0.426893 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.800744D-02
MO Center= 4.3D-01, -6.1D-04, 4.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.003002 1 Dy s 26 2.807775 1 Dy px
50 1.178632 1 Dy dxx 55 -1.149852 1 Dy dzz
53 -1.113430 1 Dy dyy 29 -1.063579 1 Dy px
139 1.016738 2 Cl px 122 -0.998623 2 Cl s
114 0.891922 1 Dy gyyzz 10 -0.692581 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.949202D-02
MO Center= -3.3D-01, 5.0D-05, -2.0D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.611452 1 Dy dyz 55 2.081364 1 Dy dzz
53 -1.994385 1 Dy dyy 106 -1.737897 1 Dy gxxyz
113 -1.729498 1 Dy gyyyz 115 -1.728594 1 Dy gyzzz
60 -1.381267 1 Dy dyz 116 -0.992805 1 Dy gzzzz
105 0.984912 1 Dy gxxyy 107 -0.976332 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.081077D-02
MO Center= -3.3D-01, -2.3D-04, -1.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.085775 1 Dy dyz 106 -1.975070 1 Dy gxxyz
113 -1.955500 1 Dy gyyyz 115 -1.953231 1 Dy gyzzz
53 1.875301 1 Dy dyy 55 -1.760981 1 Dy dzz
60 -1.553579 1 Dy dyz 112 -0.891579 1 Dy gyyyy
107 0.885619 1 Dy gxxzz 105 -0.872047 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.067131D-01
MO Center= -1.1D-01, 5.5D-04, 6.4D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.785342 1 Dy dxz 51 -2.493421 1 Dy dxy
58 -2.395895 1 Dy dxz 104 -2.288146 1 Dy gxxxz
109 -2.264904 1 Dy gxyyz 111 -2.268268 1 Dy gxzzz
57 1.248099 1 Dy dxy 103 1.192265 1 Dy gxxxy
110 1.188193 1 Dy gxyzz 108 1.179050 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.068716D-01
MO Center= -1.1D-01, 2.0D-04, 2.9D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.782326 1 Dy dxy 52 2.490519 1 Dy dxz
57 -2.395763 1 Dy dxy 103 -2.287457 1 Dy gxxxy
108 -2.267042 1 Dy gxyyy 110 -2.263804 1 Dy gxyzz
58 -1.247964 1 Dy dxz 104 -1.191230 1 Dy gxxxz
109 -1.186847 1 Dy gxyyz 111 -1.178140 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579347D-01
MO Center= -1.8D-01, 1.2D-04, -1.7D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.045944 2 Cl s 26 -4.429827 1 Dy px
56 -3.566327 1 Dy dxx 9 -3.201206 1 Dy s
122 3.214602 2 Cl s 29 -2.210006 1 Dy px
10 -2.117148 1 Dy s 130 -1.924057 2 Cl px
139 -1.878624 2 Cl px 53 -1.789370 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.436606D-01
MO Center= 1.8D+00, 2.7D-04, 3.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.760736 1 Dy s 59 -4.219458 1 Dy dyy
61 -4.218067 1 Dy dzz 56 -3.897044 1 Dy dxx
129 2.509614 2 Cl s 122 -2.326608 2 Cl s
130 -2.304933 2 Cl px 50 -2.032049 1 Dy dxx
53 -1.887333 1 Dy dyy 55 -1.891881 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.633105D-01
MO Center= 1.6D+00, -1.4D-03, 1.9D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.941041 2 Cl dyz 96 0.764360 1 Dy fxyz
54 0.567726 1 Dy dyz 153 0.531673 2 Cl dzz
151 -0.523333 2 Cl dyy 97 0.429805 1 Dy fxzz
95 -0.427504 1 Dy fxyy 53 -0.319034 1 Dy dyy
55 0.317854 1 Dy dzz 113 -0.308617 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.651769D-01
MO Center= 1.6D+00, -9.8D-04, 1.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.050753 2 Cl dyz 96 0.782530 1 Dy fxyz
54 0.638347 1 Dy dyz 151 0.482150 2 Cl dyy
153 -0.462056 2 Cl dzz 95 0.354778 1 Dy fxyy
97 -0.348177 1 Dy fxzz 113 -0.347189 1 Dy gyyyz
115 -0.347106 1 Dy gyzzz 60 -0.336075 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.671259D-01
MO Center= 1.2D+00, 6.7D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.725230 1 Dy s 122 1.654973 2 Cl s
56 -1.537086 1 Dy dxx 94 -1.173365 1 Dy fxxz
139 -1.048907 2 Cl px 150 0.960554 2 Cl dxz
59 -0.878633 1 Dy dyy 61 -0.850964 1 Dy dzz
52 -0.842744 1 Dy dxz 132 -0.794715 2 Cl pz
Vector 57 Occ=0.000000D+00 E= 2.678524D-01
MO Center= 1.6D+00, -1.8D-02, -3.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.303392 1 Dy fxxy 149 -1.073366 2 Cl dxy
51 0.953180 1 Dy dxy 131 0.899114 2 Cl py
140 -0.848618 2 Cl py 27 -0.645789 1 Dy py
108 -0.637395 1 Dy gxyyy 110 -0.637981 1 Dy gxyzz
24 -0.605366 1 Dy py 103 -0.511801 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.691940D-01
MO Center= 6.7D-02, -4.7D-02, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.124005 1 Dy s 122 3.404383 2 Cl s
56 -3.357602 1 Dy dxx 139 -2.144783 2 Cl px
59 -1.985257 1 Dy dyy 61 -1.994165 1 Dy dzz
8 -1.510137 1 Dy s 129 1.456336 2 Cl s
121 -1.093430 2 Cl s 26 -1.003131 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.259155D-01
MO Center= 1.7D+00, -1.3D-03, 6.3D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.015643 2 Cl pz 132 -1.285262 2 Cl pz
140 -1.065230 2 Cl py 138 -0.894493 2 Cl pz
131 0.679042 2 Cl py 28 -0.476329 1 Dy pz
94 0.476303 1 Dy fxxz 137 0.472717 2 Cl py
52 -0.448628 1 Dy dxz 31 0.436933 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.262645D-01
MO Center= 1.7D+00, 7.5D-04, 4.3D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.014123 2 Cl py 131 -1.282605 2 Cl py
141 1.064948 2 Cl pz 137 -0.893466 2 Cl py
132 -0.678354 2 Cl pz 27 -0.481509 1 Dy py
93 0.480238 1 Dy fxxy 138 -0.472417 2 Cl pz
51 -0.442222 1 Dy dxy 30 0.437375 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.625238D-01
MO Center= 2.1D+00, -4.9D-04, 7.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.335516 2 Cl s 129 -4.651123 2 Cl s
121 -3.186922 2 Cl s 9 2.426710 1 Dy s
148 -2.296509 2 Cl dxx 151 -1.701584 2 Cl dyy
153 -1.701428 2 Cl dzz 10 1.322214 1 Dy s
26 1.278358 1 Dy px 139 1.113577 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.641308D-01
MO Center= -4.3D-01, 3.4D-03, -5.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.813855 1 Dy pz 101 -2.982516 1 Dy fzzz
99 -2.966236 1 Dy fyyz 28 2.853662 1 Dy pz
94 -2.773065 1 Dy fxxz 24 -2.320058 1 Dy py
84 -2.009653 1 Dy fxxz 89 -1.990409 1 Dy fyyz
91 -1.989289 1 Dy fzzz 100 1.897975 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.648848D-01
MO Center= -4.3D-01, -2.3D-03, -1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.817295 1 Dy py 98 -2.987046 1 Dy fyyy
100 -2.959134 1 Dy fyzz 27 2.854518 1 Dy py
93 -2.778657 1 Dy fxxy 25 2.319640 1 Dy pz
83 -2.012053 1 Dy fxxy 88 -1.991441 1 Dy fyyy
90 -1.993970 1 Dy fyzz 21 1.866954 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.812432D-01
MO Center= 4.4D-01, -7.8D-05, 3.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.571453 2 Cl s 9 -8.230991 1 Dy s
26 -4.994987 1 Dy px 121 -3.561688 2 Cl s
23 -3.033292 1 Dy px 92 2.622465 1 Dy fxxx
139 -2.579251 2 Cl px 95 2.381608 1 Dy fxyy
97 2.389193 1 Dy fxzz 53 2.131095 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.899395D-01
MO Center= -4.1D-01, -9.6D-04, -3.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.402072 1 Dy fyzz 98 -0.849237 1 Dy fyyy
9 0.774716 1 Dy s 70 -0.582918 1 Dy fyzz
122 -0.458325 2 Cl s 90 -0.323656 1 Dy fyzz
26 0.315562 1 Dy px 99 0.214029 1 Dy fyyz
61 -0.210135 1 Dy dzz 59 -0.208087 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.939589D-01
MO Center= -4.1D-01, -9.1D-07, -6.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.463176 1 Dy fyyz 101 -0.800339 1 Dy fzzz
69 -0.600951 1 Dy fyyz 89 -0.304110 1 Dy fyyz
71 0.200785 1 Dy fzzz 79 -0.137166 1 Dy fyyz
91 0.115324 1 Dy fzzz 100 -0.100522 1 Dy fyzz
109 -0.061216 1 Dy gxyyz 81 0.048558 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.042941D-01
MO Center= -1.7D-01, 1.0D-03, 2.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.538452 1 Dy fxyz 95 -1.444619 1 Dy fxyy
97 1.434770 1 Dy fxzz 66 -0.549180 1 Dy fxyz
152 -0.371178 2 Cl dyz 65 0.311699 1 Dy fxyy
67 -0.311494 1 Dy fxzz 86 -0.250329 1 Dy fxyz
54 -0.220223 1 Dy dyz 153 -0.211603 2 Cl dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.757164 0.000000 0.000000 -0.000027 -0.000269 0.000622
2 Cl 3.634340 0.000000 0.010000 0.000027 0.000269 -0.000622
atom: 2 xyz: 3(-) wall time: 1772.1 date: Tue May 17 08:48:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Caching 1-el integrals
Total DFT energy = -1345.309481395899
One electron energy = -2493.200767060560
Coulomb energy = 1081.633544851656
Exchange-Corr. energy = -80.844079543405
Nuclear repulsion energy = 147.101820356411
Numeric. integr. density = 53.999999951166
Total iterative time = 17.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.259369D+00
MO Center= -4.1D-01, 1.6D-04, -3.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.721570 1 Dy s 4 -0.570793 1 Dy s
8 -0.477594 1 Dy s 3 0.268746 1 Dy s
6 0.241639 1 Dy s 9 -0.198642 1 Dy s
44 -0.170835 1 Dy dxx 47 -0.168448 1 Dy dyy
49 -0.168094 1 Dy dzz 7 -0.146368 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.397680D+00
MO Center= -3.6D-01, 2.1D-04, -6.3D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.674116 1 Dy px 14 0.443287 1 Dy px
23 0.416798 1 Dy px 22 -0.285276 1 Dy pz
17 0.239705 1 Dy px 16 -0.193969 1 Dy pz
25 -0.168811 1 Dy pz 11 0.153725 1 Dy px
19 -0.109922 1 Dy pz 85 -0.073588 1 Dy fxyy
Vector 17 Occ=1.000000D+00 E=-1.392692D+00
MO Center= -4.0D-01, -6.0D-04, 7.5D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.661345 1 Dy py 15 0.450043 1 Dy py
24 0.392779 1 Dy py 22 0.257089 1 Dy pz
18 0.254008 1 Dy py 16 0.174972 1 Dy pz
12 0.155976 1 Dy py 25 0.152647 1 Dy pz
20 0.123045 1 Dy px 19 0.098803 1 Dy pz
Vector 18 Occ=1.000000D+00 E=-1.388899D+00
MO Center= -4.0D-01, 5.1D-04, -5.0D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.608075 1 Dy pz 16 0.413910 1 Dy pz
25 0.362395 1 Dy pz 21 -0.283501 1 Dy py
20 0.261513 1 Dy px 19 0.232613 1 Dy pz
15 -0.192954 1 Dy py 14 0.172087 1 Dy px
24 -0.168982 1 Dy py 23 0.162875 1 Dy px
Vector 19 Occ=1.000000D+00 E=-9.868181D-01
MO Center= 1.8D+00, 4.0D-05, -5.1D-03, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.720061 2 Cl s 120 -0.402971 2 Cl s
122 0.302671 2 Cl s 119 -0.223184 2 Cl s
20 -0.140270 1 Dy px 50 0.122787 1 Dy dxx
118 0.109120 2 Cl s 14 -0.091336 1 Dy px
23 -0.078790 1 Dy px 148 0.072266 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-7.742303D-01
MO Center= -4.0D-01, 6.2D-05, 1.7D-04, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.542989 1 Dy fyyz 79 0.702417 1 Dy fyyz
63 -0.683780 1 Dy fxxy 89 0.442474 1 Dy fyyz
71 -0.411885 1 Dy fzzz 73 -0.311196 1 Dy fxxy
64 -0.306754 1 Dy fxxz 65 -0.243024 1 Dy fxyy
68 0.229504 1 Dy fyyy 83 -0.195706 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-7.718478D-01
MO Center= -4.0D-01, -1.4D-05, 1.2D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.344367 1 Dy fyzz 67 0.677590 1 Dy fxzz
80 0.612256 1 Dy fyzz 68 -0.473277 1 Dy fyyy
65 0.426249 1 Dy fxyy 90 0.386272 1 Dy fyzz
62 -0.367926 1 Dy fxxx 66 -0.314561 1 Dy fxyz
77 0.309141 1 Dy fxzz 69 0.235183 1 Dy fyyz
Vector 22 Occ=1.000000D+00 E=-7.691195D-01
MO Center= -4.0D-01, -6.0D-04, 7.7D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.503849 1 Dy fxyz 65 1.014448 1 Dy fxyy
64 0.786870 1 Dy fxxz 76 0.684858 1 Dy fxyz
63 -0.600937 1 Dy fxxy 75 0.462117 1 Dy fxyy
86 0.430864 1 Dy fxyz 67 -0.368820 1 Dy fxzz
74 0.358625 1 Dy fxxz 85 0.292418 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-7.627553D-01
MO Center= -4.0D-01, 4.3D-04, 2.1D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.143008 1 Dy fxxy 64 0.990229 1 Dy fxxz
70 -0.621973 1 Dy fyzz 73 0.521243 1 Dy fxxy
71 -0.469902 1 Dy fzzz 74 0.451544 1 Dy fxxz
69 0.418839 1 Dy fyyz 83 0.329503 1 Dy fxxy
66 -0.327763 1 Dy fxyz 84 0.285459 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-7.568518D-01
MO Center= -4.0D-01, -1.9D-04, -8.3D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.321858 1 Dy fxyz 64 -0.880663 1 Dy fxxz
63 0.855113 1 Dy fxxy 67 -0.700896 1 Dy fxzz
76 0.603092 1 Dy fxyz 69 0.520238 1 Dy fyyz
74 -0.401895 1 Dy fxxz 73 0.390246 1 Dy fxxy
86 0.381411 1 Dy fxyz 65 0.372408 1 Dy fxyy
Vector 25 Occ=1.000000D+00 E=-7.487532D-01
MO Center= -3.9D-01, 7.2D-04, -1.4D-03, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.959020 1 Dy fxzz 70 -0.859521 1 Dy fyzz
64 -0.642322 1 Dy fxxz 65 0.645267 1 Dy fxyy
62 -0.534942 1 Dy fxxx 77 0.438601 1 Dy fxzz
80 -0.392443 1 Dy fyzz 75 0.295356 1 Dy fxyy
74 -0.293672 1 Dy fxxz 87 0.283142 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-7.261915D-01
MO Center= -4.0D-01, -1.9D-07, -8.0D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.766093 1 Dy fxyz 65 -1.046585 1 Dy fxyy
67 0.947590 1 Dy fxzz 76 0.808884 1 Dy fxyz
86 0.519819 1 Dy fxyz 75 -0.479436 1 Dy fxyy
77 0.433929 1 Dy fxzz 85 -0.308369 1 Dy fxyy
87 0.278558 1 Dy fxzz 64 0.204507 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-5.535891D-01
MO Center= 1.6D+00, 1.8D-04, -5.5D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512549 2 Cl px 50 -0.461373 1 Dy dxx
9 -0.342251 1 Dy s 123 -0.329904 2 Cl px
139 0.257487 2 Cl px 133 0.249127 2 Cl px
53 0.188726 1 Dy dyy 55 0.187347 1 Dy dzz
8 0.169822 1 Dy s 102 0.135800 1 Dy gxxxx
Vector 28 Occ=1.000000D+00 E=-5.249116D-01
MO Center= 1.7D+00, -2.3D-04, -5.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.413761 1 Dy dxz 138 0.414943 2 Cl pz
51 -0.349088 1 Dy dxy 137 -0.349953 2 Cl py
125 -0.253591 2 Cl pz 141 0.250116 2 Cl pz
124 0.213867 2 Cl py 140 -0.210885 2 Cl py
135 0.188402 2 Cl pz 134 -0.158890 2 Cl py
Vector 29 Occ=1.000000D+00 E=-5.247959D-01
MO Center= 1.7D+00, 2.5D-04, -4.6D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.413658 1 Dy dxy 137 0.415075 2 Cl py
52 0.348687 1 Dy dxz 138 0.350035 2 Cl pz
124 -0.253652 2 Cl py 140 0.249972 2 Cl py
125 -0.213911 2 Cl pz 141 0.210859 2 Cl pz
134 0.188455 2 Cl py 135 0.158929 2 Cl pz
Vector 30 Occ=1.000000D+00 E=-3.819311D-01
MO Center= -5.3D-01, 1.3D-03, -8.1D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.493559 1 Dy s 50 -0.596649 1 Dy dxx
8 -0.397708 1 Dy s 56 -0.369371 1 Dy dxx
53 0.342909 1 Dy dyy 55 0.319076 1 Dy dzz
114 -0.244617 1 Dy gyyzz 5 0.216677 1 Dy s
4 -0.165471 1 Dy s 102 0.163813 1 Dy gxxxx
Vector 31 Occ=0.000000D+00 E=-3.063098D-01
MO Center= -4.1D-01, -2.7D-03, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.407001 1 Dy dyz 55 -0.639736 1 Dy dzz
53 0.634812 1 Dy dyy 60 0.459575 1 Dy dyz
106 -0.427315 1 Dy gxxyz 113 -0.401426 1 Dy gyyyz
115 -0.403193 1 Dy gyzzz 36 -0.291820 1 Dy dyz
59 0.210983 1 Dy dyy 61 -0.205329 1 Dy dzz
Vector 32 Occ=0.000000D+00 E=-3.019544D-01
MO Center= -4.1D-01, 3.6D-04, -3.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.271613 1 Dy dyz 53 -0.702572 1 Dy dyy
55 0.702108 1 Dy dzz 60 0.426770 1 Dy dyz
106 -0.387681 1 Dy gxxyz 113 -0.364638 1 Dy gyyyz
115 -0.364376 1 Dy gyzzz 36 -0.261432 1 Dy dyz
61 0.236618 1 Dy dzz 59 -0.234810 1 Dy dyy
Vector 33 Occ=0.000000D+00 E=-2.792525D-01
MO Center= -5.3D-01, -4.2D-03, -1.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.739740 1 Dy dxy 57 0.634258 1 Dy dxy
103 -0.505484 1 Dy gxxxy 108 -0.492110 1 Dy gxyyy
110 -0.492630 1 Dy gxyzz 33 -0.363510 1 Dy dxy
52 0.302600 1 Dy dxz 45 0.211221 1 Dy dxy
140 -0.207928 2 Cl py 27 -0.177420 1 Dy py
Vector 34 Occ=0.000000D+00 E=-2.790450D-01
MO Center= -5.3D-01, 6.5D-03, 2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.737348 1 Dy dxz 58 0.633713 1 Dy dxz
104 -0.504103 1 Dy gxxxz 109 -0.491744 1 Dy gxyyz
111 -0.491584 1 Dy gxzzz 34 -0.362903 1 Dy dxz
51 -0.301820 1 Dy dxy 46 0.210764 1 Dy dxz
141 -0.207858 2 Cl pz 28 -0.175909 1 Dy pz
Vector 35 Occ=0.000000D+00 E=-2.578453D-01
MO Center= -1.2D+00, 1.2D-03, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.744136 1 Dy dxx 9 0.436591 1 Dy s
26 -0.337482 1 Dy px 56 0.322590 1 Dy dxx
55 -0.299162 1 Dy dzz 53 -0.291986 1 Dy dyy
122 -0.264548 2 Cl s 20 0.259065 1 Dy px
29 -0.215497 1 Dy px 139 0.213306 2 Cl px
Vector 36 Occ=0.000000D+00 E=-2.008989D-01
MO Center= -2.5D-01, -6.4D-04, -4.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.608614 1 Dy py 51 0.508108 1 Dy dxy
30 0.471211 1 Dy py 28 0.356710 1 Dy pz
52 0.298500 1 Dy dxz 31 0.276068 1 Dy pz
21 -0.188126 1 Dy py 140 -0.157481 2 Cl py
137 -0.142899 2 Cl py 103 -0.141788 1 Dy gxxxy
Vector 37 Occ=0.000000D+00 E=-2.003558D-01
MO Center= -2.5D-01, -1.2D-03, 4.9D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.606723 1 Dy pz 52 0.504400 1 Dy dxz
31 0.474436 1 Dy pz 27 -0.355619 1 Dy py
51 -0.294984 1 Dy dxy 30 -0.278190 1 Dy py
22 -0.187633 1 Dy pz 141 -0.156594 2 Cl pz
138 -0.142587 2 Cl pz 104 -0.140812 1 Dy gxxxz
Vector 38 Occ=0.000000D+00 E=-1.197387D-01
MO Center= 1.3D+00, 1.1D-04, 1.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.230058 1 Dy s 29 1.169153 1 Dy px
129 -0.752223 2 Cl s 122 -0.616557 2 Cl s
9 -0.546119 1 Dy s 50 0.527717 1 Dy dxx
56 0.451226 1 Dy dxx 26 0.341378 1 Dy px
130 0.299086 2 Cl px 139 0.188538 2 Cl px
Vector 39 Occ=0.000000D+00 E=-9.238727D-02
MO Center= -2.0D+00, 5.8D-04, 6.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.133550 1 Dy s 10 -1.880035 1 Dy s
29 0.754117 1 Dy px 122 -0.583114 2 Cl s
53 -0.374041 1 Dy dyy 55 -0.373101 1 Dy dzz
129 -0.331146 2 Cl s 59 -0.273724 1 Dy dyy
61 -0.274543 1 Dy dzz 139 0.247639 2 Cl px
Vector 40 Occ=0.000000D+00 E=-4.379062D-02
MO Center= 2.1D+00, 4.2D-03, -1.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.201661 2 Cl pz 131 -0.826555 2 Cl py
28 -0.655513 1 Dy pz 52 -0.560296 1 Dy dxz
27 0.451624 1 Dy py 141 -0.419257 2 Cl pz
51 0.385383 1 Dy dxy 140 0.288417 2 Cl py
109 0.244926 1 Dy gxyyz 111 0.244541 1 Dy gxzzz
Vector 41 Occ=0.000000D+00 E=-4.370074D-02
MO Center= 2.1D+00, -3.8D-03, -8.2D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.195595 2 Cl py 132 0.823142 2 Cl pz
27 -0.665514 1 Dy py 51 -0.555559 1 Dy dxy
28 -0.457436 1 Dy pz 140 -0.416926 2 Cl py
52 -0.382487 1 Dy dxz 141 -0.287007 2 Cl pz
108 0.242172 1 Dy gxyyy 110 0.242639 1 Dy gxyzz
Vector 42 Occ=0.000000D+00 E=-3.656739D-02
MO Center= 1.4D+00, 1.9D-03, -1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.767380 2 Cl s 29 -1.836117 1 Dy px
10 -1.634094 1 Dy s 122 -1.418381 2 Cl s
9 -0.866893 1 Dy s 139 -0.652586 2 Cl px
53 0.407820 1 Dy dyy 55 0.404970 1 Dy dzz
50 -0.395973 1 Dy dxx 114 -0.305150 1 Dy gyyzz
Vector 43 Occ=0.000000D+00 E=-2.720957D-02
MO Center= -9.0D-01, 4.1D-03, 3.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.571289 1 Dy py 30 -1.552990 1 Dy py
28 0.916946 1 Dy pz 31 -0.906674 1 Dy pz
131 0.841668 2 Cl py 51 -0.569672 1 Dy dxy
132 0.491921 2 Cl pz 93 -0.399277 1 Dy fxxy
140 -0.373477 2 Cl py 24 0.370013 1 Dy py
Vector 44 Occ=0.000000D+00 E=-2.700721D-02
MO Center= -9.0D-01, -7.0D-03, 1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.579776 1 Dy pz 31 -1.552610 1 Dy pz
27 -0.922687 1 Dy py 30 0.906420 1 Dy py
132 0.832936 2 Cl pz 52 -0.564232 1 Dy dxz
131 -0.485735 2 Cl py 94 -0.401389 1 Dy fxxz
25 0.373030 1 Dy pz 99 -0.373440 1 Dy fyyz
Vector 45 Occ=0.000000D+00 E=-1.543961D-02
MO Center= 2.1D+00, -3.0D-04, -6.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.432167 2 Cl s 130 -2.644405 2 Cl px
122 -2.508656 2 Cl s 10 -1.659400 1 Dy s
29 -1.543237 1 Dy px 9 -1.047321 1 Dy s
121 0.477861 2 Cl s 59 -0.475400 1 Dy dyy
61 -0.475380 1 Dy dzz 151 0.444234 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 3.478823D-02
MO Center= -3.4D-01, 1.4D-04, -2.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.698104 1 Dy dyz 106 -1.774090 1 Dy gxxyz
113 -1.751043 1 Dy gyyyz 115 -1.752069 1 Dy gyzzz
53 1.723087 1 Dy dyy 55 -1.612715 1 Dy dzz
60 -1.545837 1 Dy dyz 107 0.812412 1 Dy gxxzz
112 -0.811283 1 Dy gyyyy 105 -0.787927 1 Dy gxxyy
Vector 47 Occ=0.000000D+00 E= 3.704188D-02
MO Center= -3.4D-01, 2.3D-06, 1.5D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.368565 1 Dy dyz 55 1.918123 1 Dy dzz
53 -1.837470 1 Dy dyy 106 -1.616827 1 Dy gxxyz
113 -1.595684 1 Dy gyyyz 115 -1.595740 1 Dy gyzzz
60 -1.390445 1 Dy dyz 105 0.910049 1 Dy gxxyy
116 -0.905122 1 Dy gzzzz 107 -0.892609 1 Dy gxxzz
Vector 48 Occ=0.000000D+00 E= 3.937701D-02
MO Center= 1.9D-01, -1.4D-04, 5.9D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.588707 1 Dy s 26 2.599986 1 Dy px
29 -1.283999 1 Dy px 50 1.174604 1 Dy dxx
55 -0.939859 1 Dy dzz 53 -0.895881 1 Dy dyy
139 0.827011 2 Cl px 122 -0.821363 2 Cl s
10 -0.713925 1 Dy s 114 0.709822 1 Dy gyyzz
Vector 49 Occ=0.000000D+00 E= 9.219791D-02
MO Center= -5.3D-02, 3.9D-03, 2.4D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.940105 1 Dy dxy 57 -2.643764 1 Dy dxy
103 -2.349715 1 Dy gxxxy 108 -2.335239 1 Dy gxyyy
110 -2.333960 1 Dy gxyzz 52 -0.842394 1 Dy dxz
131 0.769283 2 Cl py 30 -0.653606 1 Dy py
45 -0.594828 1 Dy dxy 58 0.450523 1 Dy dxz
Vector 50 Occ=0.000000D+00 E= 9.228924D-02
MO Center= -5.4D-02, -4.0D-03, -1.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.942777 1 Dy dxz 58 -2.643898 1 Dy dxz
104 -2.351066 1 Dy gxxxz 109 -2.335395 1 Dy gxyyz
111 -2.336531 1 Dy gxzzz 51 0.841503 1 Dy dxy
132 0.768835 2 Cl pz 31 -0.653273 1 Dy pz
46 -0.595533 1 Dy dxz 57 -0.450430 1 Dy dxy
Vector 51 Occ=0.000000D+00 E= 1.382598D-01
MO Center= -1.9D-01, -1.7D-04, 4.6D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.522842 2 Cl s 9 -4.077015 1 Dy s
26 -4.096355 1 Dy px 122 2.965861 2 Cl s
56 -2.816661 1 Dy dxx 10 -2.209122 1 Dy s
29 -2.063040 1 Dy px 139 -1.819321 2 Cl px
53 -1.661602 1 Dy dyy 55 -1.666615 1 Dy dzz
Vector 52 Occ=0.000000D+00 E= 2.111011D-01
MO Center= 9.5D-02, 2.5D-04, -1.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.259737 1 Dy s 56 -5.175203 1 Dy dxx
129 4.157741 2 Cl s 59 -3.930565 1 Dy dyy
61 -3.930067 1 Dy dzz 26 -2.167831 1 Dy px
130 -2.050352 2 Cl px 8 -1.451322 1 Dy s
29 -1.128251 1 Dy px 53 -1.086635 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.496472D-01
MO Center= 1.5D+00, -5.2D-04, 1.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.410727 2 Cl s 9 -3.357397 1 Dy s
139 -2.912136 2 Cl px 130 1.595309 2 Cl px
53 1.532183 1 Dy dyy 55 1.529020 1 Dy dzz
121 -1.397461 2 Cl s 50 1.345036 1 Dy dxx
114 -1.219510 1 Dy gyyzz 92 -1.129838 1 Dy fxxx
Vector 54 Occ=0.000000D+00 E= 2.563822D-01
MO Center= 1.4D+00, 1.3D-03, -4.1D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.436447 1 Dy fxxy 149 -1.135852 2 Cl dxy
51 0.950419 1 Dy dxy 131 0.794988 2 Cl py
140 -0.664465 2 Cl py 108 -0.639566 1 Dy gxyyy
110 -0.639742 1 Dy gxyzz 27 -0.629010 1 Dy py
24 -0.542556 1 Dy py 103 -0.526600 1 Dy gxxxy
Vector 55 Occ=0.000000D+00 E= 2.564300D-01
MO Center= 1.4D+00, -1.9D-04, -8.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.436227 1 Dy fxxz 150 -1.135684 2 Cl dxz
52 0.950628 1 Dy dxz 132 0.795845 2 Cl pz
141 -0.665879 2 Cl pz 109 -0.640107 1 Dy gxyyz
111 -0.639744 1 Dy gxzzz 28 -0.629822 1 Dy pz
25 -0.543568 1 Dy pz 104 -0.526647 1 Dy gxxxz
Vector 56 Occ=0.000000D+00 E= 2.607228D-01
MO Center= 1.6D+00, -1.9D-04, -4.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.045730 2 Cl dyz 96 0.931585 1 Dy fxyz
54 0.514805 1 Dy dyz 151 0.466648 2 Cl dyy
153 -0.468221 2 Cl dzz 97 -0.417517 1 Dy fxzz
95 0.415390 1 Dy fxyy 60 -0.305001 1 Dy dyz
113 -0.279381 1 Dy gyyyz 115 -0.279250 1 Dy gyzzz
Vector 57 Occ=0.000000D+00 E= 2.611159D-01
MO Center= 1.6D+00, -4.3D-04, -5.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936563 2 Cl dyz 96 0.822189 1 Dy fxyz
151 -0.524179 2 Cl dyy 153 0.523469 2 Cl dzz
54 0.467438 1 Dy dyz 95 -0.460269 1 Dy fxyy
97 0.459282 1 Dy fxzz 60 -0.274291 1 Dy dyz
55 0.262406 1 Dy dzz 53 -0.260194 1 Dy dyy
Vector 58 Occ=0.000000D+00 E= 3.205492D-01
MO Center= 1.8D+00, 2.0D-03, -7.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.871669 2 Cl pz 140 -1.398745 2 Cl py
132 -1.220190 2 Cl pz 131 0.911986 2 Cl py
138 -0.836168 2 Cl pz 137 0.624894 2 Cl py
52 -0.396634 1 Dy dxz 31 0.368943 1 Dy pz
51 0.296274 1 Dy dxy 94 0.287047 1 Dy fxxz
Vector 59 Occ=0.000000D+00 E= 3.206840D-01
MO Center= 1.8D+00, -1.2D-03, -5.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.871764 2 Cl py 141 1.398576 2 Cl pz
131 -1.220776 2 Cl py 132 -0.912055 2 Cl pz
137 -0.836311 2 Cl py 138 -0.624884 2 Cl pz
51 -0.398793 1 Dy dxy 30 0.367943 1 Dy py
52 -0.298123 1 Dy dxz 93 0.283306 1 Dy fxxy
Vector 60 Occ=0.000000D+00 E= 3.602971D-01
MO Center= 2.1D+00, -1.1D-03, -1.2D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.015647 2 Cl s 129 -4.746439 2 Cl s
121 -3.076779 2 Cl s 9 2.381021 1 Dy s
148 -2.238934 2 Cl dxx 151 -1.638981 2 Cl dyy
153 -1.639212 2 Cl dzz 26 1.504304 1 Dy px
10 1.316437 1 Dy s 139 1.219461 2 Cl px
Vector 61 Occ=0.000000D+00 E= 4.375862D-01
MO Center= -4.4D-01, -1.6D-03, -6.8D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.697860 1 Dy py 98 -2.957514 1 Dy fyyy
100 -2.952363 1 Dy fyzz 27 2.917424 1 Dy py
93 -2.689958 1 Dy fxxy 25 2.224449 1 Dy pz
83 -1.974033 1 Dy fxxy 88 -1.955431 1 Dy fyyy
90 -1.956352 1 Dy fyzz 99 -1.880318 1 Dy fyyz
Vector 62 Occ=0.000000D+00 E= 4.382881D-01
MO Center= -4.4D-01, 1.9D-03, -3.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.705124 1 Dy pz 101 -2.966264 1 Dy fzzz
99 -2.939484 1 Dy fyyz 28 2.917167 1 Dy pz
94 -2.694402 1 Dy fxxz 24 -2.227354 1 Dy py
84 -1.976634 1 Dy fxxz 89 -1.960711 1 Dy fyyz
91 -1.957812 1 Dy fzzz 22 1.833710 1 Dy pz
Vector 63 Occ=0.000000D+00 E= 4.429085D-01
MO Center= -4.1D-01, 1.8D-04, -6.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391548 1 Dy fyyz 101 -0.858939 1 Dy fzzz
69 -0.489578 1 Dy fyyz 89 -0.249617 1 Dy fyyz
100 -0.238900 1 Dy fyzz 24 0.173217 1 Dy py
71 0.162325 1 Dy fzzz 27 0.133566 1 Dy py
93 -0.129256 1 Dy fxxy 98 -0.103513 1 Dy fyyy
Vector 64 Occ=0.000000D+00 E= 4.433963D-01
MO Center= -4.1D-01, 7.1D-05, -3.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.482013 1 Dy fyzz 98 -0.771035 1 Dy fyyy
70 -0.489847 1 Dy fyzz 90 -0.192611 1 Dy fyzz
68 0.164028 1 Dy fyyy 101 -0.106162 1 Dy fzzz
88 0.101704 1 Dy fyyy 25 0.090745 1 Dy pz
122 -0.074771 2 Cl s 110 -0.073540 1 Dy gxyzz
Vector 65 Occ=0.000000D+00 E= 4.701094D-01
MO Center= 4.3D-01, -4.3D-04, 6.0D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.745007 2 Cl s 9 -8.216490 1 Dy s
26 -4.971221 1 Dy px 121 -3.623889 2 Cl s
23 -2.929973 1 Dy px 92 2.590171 1 Dy fxxx
139 -2.555993 2 Cl px 97 2.347194 1 Dy fxzz
95 2.328914 1 Dy fxyy 53 2.121586 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.864883D-01
MO Center= -1.3D-01, 2.6D-05, -6.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830634 1 Dy fxyz 95 1.293408 1 Dy fxyy
97 -1.234877 1 Dy fxzz 66 -0.566249 1 Dy fxyz
152 -0.446878 2 Cl dyz 54 -0.267885 1 Dy dyz
67 0.253848 1 Dy fxzz 65 -0.251923 1 Dy fxyy
86 -0.227529 1 Dy fxyz 151 -0.220330 2 Cl dyy
Vector 67 Occ=0.000000D+00 E= 4.895270D-01
MO Center= -1.4D-01, -1.8D-05, -1.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.535757 1 Dy fxyz 97 1.426595 1 Dy fxzz
95 -1.412494 1 Dy fxyy 66 -0.514274 1 Dy fxyz
152 -0.395003 2 Cl dyz 65 0.288147 1 Dy fxyy
67 -0.287654 1 Dy fxzz 54 -0.237849 1 Dy dyz
153 -0.225905 2 Cl dzz 86 -0.215588 1 Dy fxyz
Vector 68 Occ=0.000000D+00 E= 6.199101D-01
MO Center= 6.7D-01, 1.8D-05, -1.5D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.588571 1 Dy s 56 -5.852607 1 Dy dxx
59 -4.548336 1 Dy dyy 61 -4.547753 1 Dy dzz
53 -4.262218 1 Dy dyy 55 -4.266613 1 Dy dzz
95 3.774606 1 Dy fxyy 97 3.776910 1 Dy fxzz
26 -3.731444 1 Dy px 23 -3.414504 1 Dy px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-2.224387D+00
MO Center= -4.0D-01, 2.0D-05, -9.8D-07, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731574 1 Dy s 4 -0.437928 1 Dy s
8 -0.410126 1 Dy s 9 -0.335117 1 Dy s
44 -0.191804 1 Dy dxx 47 -0.191706 1 Dy dyy
49 -0.191515 1 Dy dzz 1 0.176540 1 Dy s
50 0.160865 1 Dy dxx 7 -0.145980 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.318970D+00
MO Center= -3.4D-01, -2.3D-04, 1.7D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.636498 1 Dy px 23 0.433681 1 Dy px
14 0.427444 1 Dy px 22 -0.270699 1 Dy pz
17 0.206914 1 Dy px 16 -0.185074 1 Dy pz
25 -0.172948 1 Dy pz 11 0.147400 1 Dy px
19 -0.092521 1 Dy pz 121 0.091794 2 Cl s
Vector 17 Occ=1.000000D+00 E=-1.315520D+00
MO Center= -4.0D-01, 1.3D-03, -7.9D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.672001 1 Dy py 15 0.459655 1 Dy py
24 0.429790 1 Dy py 18 0.229366 1 Dy py
22 0.186858 1 Dy pz 12 0.158386 1 Dy py
16 0.127635 1 Dy pz 25 0.119129 1 Dy pz
19 0.063716 1 Dy pz 83 -0.050875 1 Dy fxxy
Vector 18 Occ=1.000000D+00 E=-1.314327D+00
MO Center= -3.9D-01, -1.1D-03, 6.4D-04, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.615908 1 Dy pz 16 0.421813 1 Dy pz
25 0.395182 1 Dy pz 20 0.263106 1 Dy px
19 0.210238 1 Dy pz 21 -0.190515 1 Dy py
23 0.180088 1 Dy px 14 0.176968 1 Dy px
13 0.145296 1 Dy pz 15 -0.130633 1 Dy py
Vector 19 Occ=1.000000D+00 E=-9.826916D-01
MO Center= 1.8D+00, 6.9D-05, -5.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.717668 2 Cl s 120 -0.401435 2 Cl s
122 0.302172 2 Cl s 119 -0.222478 2 Cl s
20 -0.157271 1 Dy px 50 0.142502 1 Dy dxx
118 0.108743 2 Cl s 14 -0.105244 1 Dy px
23 -0.097378 1 Dy px 148 0.069721 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-6.252943D-01
MO Center= -2.8D-01, 6.0D-04, -3.1D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.318213 1 Dy s 70 0.680975 1 Dy fyzz
1 -0.565384 1 Dy s 50 -0.520866 1 Dy dxx
3 0.474235 1 Dy s 53 -0.450950 1 Dy dyy
55 -0.452794 1 Dy dzz 105 0.437100 1 Dy gxxyy
107 0.437667 1 Dy gxxzz 65 -0.424228 1 Dy fxyy
Vector 21 Occ=1.000000D+00 E=-5.956710D-01
MO Center= -4.0D-01, 2.6D-04, 3.7D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.753184 1 Dy fxyz 65 -0.985103 1 Dy fxyy
67 0.984064 1 Dy fxzz 76 0.816712 1 Dy fxyz
86 0.562927 1 Dy fxyz 75 -0.458612 1 Dy fxyy
77 0.458627 1 Dy fxzz 85 -0.316173 1 Dy fxyy
87 0.316081 1 Dy fxzz 96 0.230460 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-5.477507D-01
MO Center= 1.4D+00, -1.9D-03, 3.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.484725 2 Cl px 9 -0.339681 1 Dy s
50 -0.340720 1 Dy dxx 65 0.315559 1 Dy fxyy
70 -0.315355 1 Dy fyzz 123 -0.310980 2 Cl px
67 0.295330 1 Dy fxzz 139 0.249499 2 Cl px
133 0.234118 2 Cl px 53 0.218362 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-5.250099D-01
MO Center= 1.7D+00, -2.9D-03, -4.3D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.498729 2 Cl py 51 0.433961 1 Dy dxy
124 -0.305092 2 Cl py 140 0.302987 2 Cl py
134 0.226873 2 Cl py 138 -0.220238 2 Cl pz
52 -0.192460 1 Dy dxz 110 -0.165621 1 Dy gxyzz
108 -0.164443 1 Dy gxyyy 125 0.134725 2 Cl pz
Vector 24 Occ=1.000000D+00 E=-5.248886D-01
MO Center= 1.7D+00, 1.5D-03, -2.9D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.498446 2 Cl pz 52 0.433871 1 Dy dxz
125 -0.304907 2 Cl pz 141 0.302812 2 Cl pz
135 0.226744 2 Cl pz 137 0.220795 2 Cl py
51 0.191402 1 Dy dxy 109 -0.165842 1 Dy gxyyz
111 -0.164248 1 Dy gxzzz 124 -0.135066 2 Cl py
Vector 25 Occ=0.000000D+00 E=-3.644563D-01
MO Center= -3.9D-01, 5.5D-03, -2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.981031 1 Dy fyzz 6 -0.734375 1 Dy s
80 0.477975 1 Dy fyzz 64 0.443080 1 Dy fxxz
55 0.427225 1 Dy dzz 53 0.422405 1 Dy dyy
114 -0.349863 1 Dy gyyzz 90 0.346092 1 Dy fyzz
9 0.344093 1 Dy s 1 0.320567 1 Dy s
Vector 26 Occ=0.000000D+00 E=-3.478583D-01
MO Center= -4.1D-01, -3.0D-04, 8.3D-03, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.904772 1 Dy fxyy 70 0.720390 1 Dy fyzz
67 0.693822 1 Dy fxzz 62 -0.531959 1 Dy fxxx
75 0.439403 1 Dy fxyy 64 0.355976 1 Dy fxxz
80 0.349568 1 Dy fyzz 77 0.336401 1 Dy fxzz
85 0.314696 1 Dy fxyy 72 -0.256093 1 Dy fxxx
Vector 27 Occ=0.000000D+00 E=-3.462648D-01
MO Center= -4.0D-01, -5.1D-04, 1.8D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.290279 1 Dy fyyz 63 -0.910808 1 Dy fxxy
79 0.628065 1 Dy fyyz 89 0.457984 1 Dy fyyz
73 -0.443048 1 Dy fxxy 71 -0.395188 1 Dy fzzz
83 -0.325158 1 Dy fxxy 68 0.257616 1 Dy fyyy
99 0.251107 1 Dy fyyz 66 0.249732 1 Dy fxyz
Vector 28 Occ=0.000000D+00 E=-3.275719D-01
MO Center= -4.1D-01, -4.6D-03, 1.4D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.330639 1 Dy fxyz 64 0.825744 1 Dy fxxz
67 -0.741739 1 Dy fxzz 76 0.652170 1 Dy fxyz
65 0.572983 1 Dy fxyy 69 -0.552549 1 Dy fyyz
86 0.477343 1 Dy fxyz 74 0.402726 1 Dy fxxz
63 -0.361486 1 Dy fxxy 77 -0.362666 1 Dy fxzz
Vector 29 Occ=0.000000D+00 E=-3.130704D-01
MO Center= -4.3D-01, 1.0D-02, -3.6D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.005327 1 Dy fxxz 63 0.827726 1 Dy fxxy
70 -0.603886 1 Dy fyzz 66 -0.575626 1 Dy fxyz
74 0.492873 1 Dy fxxz 71 -0.475114 1 Dy fzzz
69 0.419040 1 Dy fyyz 73 0.405836 1 Dy fxxy
84 0.365851 1 Dy fxxz 83 0.300817 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-3.060408D-01
MO Center= -4.3D-01, -4.3D-03, -2.1D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.162991 1 Dy fxyz 63 0.922298 1 Dy fxxy
69 0.644534 1 Dy fyyz 64 -0.605052 1 Dy fxxz
67 -0.573760 1 Dy fxzz 76 0.573331 1 Dy fxyz
73 0.453146 1 Dy fxxy 86 0.422689 1 Dy fxyz
65 0.405041 1 Dy fxyy 83 0.337238 1 Dy fxxy
Vector 31 Occ=0.000000D+00 E=-2.648533D-01
MO Center= -4.0D-01, -2.7D-03, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.168931 1 Dy dyz 53 -0.646772 1 Dy dyy
55 0.648059 1 Dy dzz 60 0.467302 1 Dy dyz
113 -0.317737 1 Dy gyyyz 115 -0.316951 1 Dy gyzzz
106 -0.301553 1 Dy gxxyz 59 -0.258183 1 Dy dyy
61 0.259368 1 Dy dzz 36 -0.244744 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-2.625073D-01
MO Center= -3.9D-01, -1.8D-03, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.285908 1 Dy dyz 53 0.584937 1 Dy dyy
55 -0.578246 1 Dy dzz 60 0.524652 1 Dy dyz
113 -0.347839 1 Dy gyyyz 115 -0.343651 1 Dy gyzzz
106 -0.341790 1 Dy gxxyz 36 -0.268743 1 Dy dyz
59 0.239595 1 Dy dyy 61 -0.234924 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-2.542559D-01
MO Center= -5.1D-01, 2.1D-03, -2.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.527191 1 Dy dxz 51 -0.783090 1 Dy dxy
58 0.635349 1 Dy dxz 104 -0.433318 1 Dy gxxxz
111 -0.431155 1 Dy gxzzz 109 -0.426815 1 Dy gxyyz
57 -0.325789 1 Dy dxy 34 -0.305462 1 Dy dxz
110 0.228403 1 Dy gxyzz 103 0.222505 1 Dy gxxxy
Vector 34 Occ=0.000000D+00 E=-2.538898D-01
MO Center= -5.1D-01, 4.1D-03, -3.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.523601 1 Dy dxy 52 0.780026 1 Dy dxz
57 0.633140 1 Dy dxy 103 -0.431637 1 Dy gxxxy
108 -0.429413 1 Dy gxyyy 110 -0.425531 1 Dy gxyzz
58 0.324131 1 Dy dxz 33 -0.305561 1 Dy dxy
109 -0.228751 1 Dy gxyyz 104 -0.220648 1 Dy gxxxz
Vector 35 Occ=0.000000D+00 E=-2.388023D-01
MO Center= -3.7D-01, -1.0D-03, 7.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.979103 1 Dy dxx 56 0.506471 1 Dy dxx
6 -0.458064 1 Dy s 9 -0.389092 1 Dy s
122 -0.343533 2 Cl s 107 -0.287040 1 Dy gxxzz
102 -0.284379 1 Dy gxxxx 105 -0.283367 1 Dy gxxyy
139 0.243676 2 Cl px 20 0.213562 1 Dy px
Vector 36 Occ=0.000000D+00 E=-2.320415D-01
MO Center= -1.4D+00, -7.1D-03, 3.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.043863 1 Dy s 6 0.952035 1 Dy s
8 -0.566018 1 Dy s 1 -0.384023 1 Dy s
3 0.385503 1 Dy s 4 -0.381547 1 Dy s
55 -0.377734 1 Dy dzz 53 -0.366151 1 Dy dyy
114 0.305249 1 Dy gyyzz 2 -0.290107 1 Dy s
Vector 37 Occ=0.000000D+00 E=-1.773370D-01
MO Center= -2.6D-01, 9.1D-03, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.554187 1 Dy pz 28 0.510878 1 Dy pz
52 0.468654 1 Dy dxz 30 -0.345528 1 Dy py
27 -0.318513 1 Dy py 51 -0.292335 1 Dy dxy
22 -0.163336 1 Dy pz 58 0.156071 1 Dy dxz
141 -0.145102 2 Cl pz 138 -0.139810 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.766422D-01
MO Center= -2.6D-01, -6.3D-03, 2.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.557001 1 Dy py 27 0.507831 1 Dy py
51 0.465951 1 Dy dxy 31 0.347285 1 Dy pz
28 0.316640 1 Dy pz 52 0.290393 1 Dy dxz
21 -0.163468 1 Dy py 57 0.153678 1 Dy dxy
140 -0.143959 2 Cl py 137 -0.139430 2 Cl py
Vector 39 Occ=0.000000D+00 E=-1.097937D-01
MO Center= 1.4D+00, 3.2D-05, -3.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.164447 1 Dy px 10 1.113275 1 Dy s
122 -0.722346 2 Cl s 9 -0.623462 1 Dy s
129 -0.616294 2 Cl s 50 0.587690 1 Dy dxx
56 0.536442 1 Dy dxx 130 0.363025 2 Cl px
26 0.230496 1 Dy px 139 0.154938 2 Cl px
Vector 40 Occ=0.000000D+00 E=-6.966592D-02
MO Center= -1.9D+00, -5.6D-04, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.369537 1 Dy s 10 -2.095420 1 Dy s
122 -0.676504 2 Cl s 53 -0.661635 1 Dy dyy
55 -0.659832 1 Dy dzz 29 0.645563 1 Dy px
114 0.504506 1 Dy gyyzz 6 0.476392 1 Dy s
50 -0.445183 1 Dy dxx 105 0.436709 1 Dy gxxyy
Vector 41 Occ=0.000000D+00 E=-4.172564D-02
MO Center= 2.1D+00, -8.4D-05, -5.8D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.362427 2 Cl pz 131 -0.819853 2 Cl py
52 -0.635786 1 Dy dxz 28 -0.502825 1 Dy pz
141 -0.465008 2 Cl pz 51 0.382490 1 Dy dxy
27 0.302677 1 Dy py 140 0.279801 2 Cl py
109 0.276361 1 Dy gxyyz 111 0.277205 1 Dy gxzzz
Vector 42 Occ=0.000000D+00 E=-4.153839D-02
MO Center= 2.1D+00, 1.2D-04, -5.8D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.364433 2 Cl py 132 0.821077 2 Cl pz
51 -0.632903 1 Dy dxy 27 -0.499671 1 Dy py
140 -0.465691 2 Cl py 52 -0.380961 1 Dy dxz
28 -0.300558 1 Dy pz 141 -0.280262 2 Cl pz
108 0.275837 1 Dy gxyyy 110 0.275004 1 Dy gxyzz
Vector 43 Occ=0.000000D+00 E=-3.038124D-02
MO Center= 1.1D+00, 7.0D-04, -7.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.015986 2 Cl s 29 -2.059255 1 Dy px
10 -1.815980 1 Dy s 122 -1.337548 2 Cl s
9 -0.837732 1 Dy s 139 -0.678854 2 Cl px
50 -0.411895 1 Dy dxx 55 0.342513 1 Dy dzz
53 0.338882 1 Dy dyy 114 -0.249666 1 Dy gyyzz
Vector 44 Occ=0.000000D+00 E=-1.413343D-02
MO Center= -8.8D-01, 8.8D-03, -1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.713811 1 Dy pz 31 -1.496263 1 Dy pz
27 -1.084740 1 Dy py 30 0.947037 1 Dy py
132 0.653358 2 Cl pz 99 -0.450405 1 Dy fyyz
101 -0.450364 1 Dy fzzz 25 0.440441 1 Dy pz
52 -0.433782 1 Dy dxz 94 -0.432448 1 Dy fxxz
Vector 45 Occ=0.000000D+00 E=-1.366753D-02
MO Center= -8.8D-01, -7.4D-03, -3.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.717367 1 Dy py 30 -1.495375 1 Dy py
28 1.086595 1 Dy pz 31 -0.946153 1 Dy pz
131 0.650680 2 Cl py 98 -0.452542 1 Dy fyyy
100 -0.452951 1 Dy fyzz 24 0.443560 1 Dy py
93 -0.433601 1 Dy fxxy 51 -0.430772 1 Dy dxy
Vector 46 Occ=0.000000D+00 E=-9.985021D-03
MO Center= 2.1D+00, -1.3D-03, 5.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.532121 2 Cl s 130 -2.721581 2 Cl px
122 -2.419230 2 Cl s 29 -1.527342 1 Dy px
10 -1.479620 1 Dy s 9 -1.457284 1 Dy s
59 -0.479278 1 Dy dyy 61 -0.479088 1 Dy dzz
121 0.456867 2 Cl s 151 0.426902 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 5.801130D-02
MO Center= 4.3D-01, -5.9D-04, 1.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.002637 1 Dy s 26 2.807452 1 Dy px
50 1.178569 1 Dy dxx 55 -1.146204 1 Dy dzz
53 -1.117061 1 Dy dyy 29 -1.063596 1 Dy px
139 1.016655 2 Cl px 122 -0.998587 2 Cl s
114 0.891922 1 Dy gyyzz 10 -0.692673 1 Dy s
Vector 48 Occ=0.000000D+00 E= 5.949912D-02
MO Center= -3.3D-01, 4.1D-05, -2.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.609832 1 Dy dyz 55 2.084113 1 Dy dzz
53 -1.992981 1 Dy dyy 106 -1.737118 1 Dy gxxyz
113 -1.728716 1 Dy gyyyz 115 -1.727827 1 Dy gyzzz
60 -1.380651 1 Dy dyz 116 -0.993943 1 Dy gzzzz
105 0.985453 1 Dy gxxyy 107 -0.976452 1 Dy gxxzz
Vector 49 Occ=0.000000D+00 E= 6.081341D-02
MO Center= -3.3D-01, -2.3D-04, -1.7D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.086914 1 Dy dyz 106 -1.975631 1 Dy gxxyz
113 -1.956049 1 Dy gyyyz 115 -1.953771 1 Dy gyzzz
53 1.874742 1 Dy dyy 55 -1.760406 1 Dy dzz
60 -1.554003 1 Dy dyz 112 -0.891304 1 Dy gyyyy
107 0.885365 1 Dy gxxzz 105 -0.871764 1 Dy gxxyy
Vector 50 Occ=0.000000D+00 E= 1.067136D-01
MO Center= -1.1D-01, 6.2D-04, -8.1D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.785605 1 Dy dxz 51 -2.493091 1 Dy dxy
58 -2.396029 1 Dy dxz 104 -2.288277 1 Dy gxxxz
109 -2.265029 1 Dy gxyyz 111 -2.268389 1 Dy gxzzz
57 1.247924 1 Dy dxy 103 1.192105 1 Dy gxxxy
110 1.188037 1 Dy gxyzz 108 1.178892 1 Dy gxyyy
Vector 51 Occ=0.000000D+00 E= 1.068710D-01
MO Center= -1.1D-01, 1.1D-04, 1.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.782703 1 Dy dxy 52 2.490324 1 Dy dxz
57 -2.395925 1 Dy dxy 103 -2.287642 1 Dy gxxxy
108 -2.267223 1 Dy gxyyy 110 -2.263968 1 Dy gxyzz
58 -1.247828 1 Dy dxz 104 -1.191144 1 Dy gxxxz
109 -1.186762 1 Dy gxyyz 111 -1.178046 1 Dy gxzzz
Vector 52 Occ=0.000000D+00 E= 1.579408D-01
MO Center= -1.8D-01, 1.2D-04, -2.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.045992 2 Cl s 26 -4.430020 1 Dy px
56 -3.566452 1 Dy dxx 9 -3.201400 1 Dy s
122 3.214916 2 Cl s 29 -2.210006 1 Dy px
10 -2.117048 1 Dy s 130 -1.923989 2 Cl px
139 -1.878813 2 Cl px 53 -1.789209 1 Dy dyy
Vector 53 Occ=0.000000D+00 E= 2.436586D-01
MO Center= 1.8D+00, 2.7D-04, -6.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.761211 1 Dy s 59 -4.219827 1 Dy dyy
61 -4.218456 1 Dy dzz 56 -3.897780 1 Dy dxx
129 2.510143 2 Cl s 122 -2.325750 2 Cl s
130 -2.304952 2 Cl px 50 -2.031972 1 Dy dxx
53 -1.887170 1 Dy dyy 55 -1.891670 1 Dy dzz
Vector 54 Occ=0.000000D+00 E= 2.633145D-01
MO Center= 1.6D+00, -1.3D-03, -6.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.941383 2 Cl dyz 96 0.764456 1 Dy fxyz
54 0.567856 1 Dy dyz 153 0.531463 2 Cl dzz
151 -0.523841 2 Cl dyy 95 -0.427768 1 Dy fxyy
97 0.429162 1 Dy fxzz 53 -0.318708 1 Dy dyy
55 0.318060 1 Dy dzz 113 -0.308676 1 Dy gyyyz
Vector 55 Occ=0.000000D+00 E= 2.651833D-01
MO Center= 1.6D+00, -1.0D-03, 4.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.050525 2 Cl dyz 96 0.783538 1 Dy fxyz
54 0.638893 1 Dy dyz 151 0.480978 2 Cl dyy
153 -0.462726 2 Cl dzz 95 0.354226 1 Dy fxyy
97 -0.349824 1 Dy fxzz 113 -0.347535 1 Dy gyyyz
115 -0.347454 1 Dy gyzzz 60 -0.336361 1 Dy dyz
Vector 56 Occ=0.000000D+00 E= 2.671062D-01
MO Center= 1.2D+00, 6.7D-02, -1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.737110 1 Dy s 122 1.668500 2 Cl s
56 -1.546885 1 Dy dxx 94 -1.169761 1 Dy fxxz
139 -1.054104 2 Cl px 150 0.959451 2 Cl dxz
59 -0.884993 1 Dy dyy 61 -0.859106 1 Dy dzz
52 -0.841129 1 Dy dxz 132 -0.794607 2 Cl pz
Vector 57 Occ=0.000000D+00 E= 2.678564D-01
MO Center= 1.6D+00, -2.0D-02, -1.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.305073 1 Dy fxxy 149 -1.074551 2 Cl dxy
51 0.954426 1 Dy dxy 131 0.900237 2 Cl py
140 -0.849694 2 Cl py 27 -0.646571 1 Dy py
108 -0.638220 1 Dy gxyyy 110 -0.638847 1 Dy gxyzz
24 -0.606115 1 Dy py 103 -0.512446 1 Dy gxxxy
Vector 58 Occ=0.000000D+00 E= 2.692126D-01
MO Center= 7.4D-02, -4.5D-02, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.116046 1 Dy s 122 3.397607 2 Cl s
56 -3.351414 1 Dy dxx 139 -2.142253 2 Cl px
59 -1.981022 1 Dy dyy 61 -1.989408 1 Dy dzz
8 -1.507298 1 Dy s 129 1.452471 2 Cl s
121 -1.091338 2 Cl s 26 -1.001742 1 Dy px
Vector 59 Occ=0.000000D+00 E= 3.259142D-01
MO Center= 1.7D+00, -1.2D-03, -3.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.011212 2 Cl pz 132 -1.282446 2 Cl pz
140 -1.073801 2 Cl py 138 -0.892526 2 Cl pz
131 0.684525 2 Cl py 28 -0.475188 1 Dy pz
94 0.475212 1 Dy fxxz 137 0.476524 2 Cl py
52 -0.447667 1 Dy dxz 31 0.435971 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 3.262697D-01
MO Center= 1.7D+00, 7.1D-04, -5.1D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.009567 2 Cl py 131 -1.279686 2 Cl py
141 1.073485 2 Cl pz 137 -0.891446 2 Cl py
132 -0.683774 2 Cl pz 27 -0.480455 1 Dy py
93 0.479198 1 Dy fxxy 138 -0.476204 2 Cl pz
51 -0.441185 1 Dy dxy 30 0.436387 1 Dy py
Vector 61 Occ=0.000000D+00 E= 3.625266D-01
MO Center= 2.1D+00, -4.8D-04, -4.0D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.335470 2 Cl s 129 -4.651126 2 Cl s
121 -3.186908 2 Cl s 9 2.426774 1 Dy s
148 -2.296500 2 Cl dxx 151 -1.701578 2 Cl dyy
153 -1.701423 2 Cl dzz 10 1.322208 1 Dy s
26 1.278372 1 Dy px 139 1.113603 2 Cl px
Vector 62 Occ=0.000000D+00 E= 4.641336D-01
MO Center= -4.3D-01, 3.4D-03, -5.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.804262 1 Dy pz 101 -2.974977 1 Dy fzzz
99 -2.958993 1 Dy fyyz 28 2.846742 1 Dy pz
94 -2.766049 1 Dy fxxz 24 -2.336247 1 Dy py
84 -2.004589 1 Dy fxxz 89 -1.985361 1 Dy fyyz
91 -1.984292 1 Dy fzzz 100 1.910741 1 Dy fyzz
Vector 63 Occ=0.000000D+00 E= 4.648907D-01
MO Center= -4.3D-01, -2.3D-03, -1.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.807443 1 Dy py 98 -2.979604 1 Dy fyyy
100 -2.950691 1 Dy fyzz 27 2.847126 1 Dy py
93 -2.771440 1 Dy fxxy 25 2.335928 1 Dy pz
83 -2.006865 1 Dy fxxy 88 -1.986268 1 Dy fyyy
90 -1.988904 1 Dy fyzz 21 1.862130 1 Dy py
Vector 64 Occ=0.000000D+00 E= 4.812452D-01
MO Center= 4.4D-01, -7.9D-05, -2.0D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.571738 2 Cl s 9 -8.231453 1 Dy s
26 -4.995673 1 Dy px 121 -3.561774 2 Cl s
23 -3.034000 1 Dy px 92 2.622988 1 Dy fxxx
139 -2.579273 2 Cl px 95 2.382113 1 Dy fxyy
97 2.389943 1 Dy fxzz 53 2.131145 1 Dy dyy
Vector 65 Occ=0.000000D+00 E= 4.899529D-01
MO Center= -4.1D-01, -8.4D-04, -2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.403339 1 Dy fyzz 98 -0.848899 1 Dy fyyy
9 0.770492 1 Dy s 70 -0.583136 1 Dy fyzz
122 -0.452006 2 Cl s 90 -0.323509 1 Dy fyzz
26 0.311295 1 Dy px 99 0.218691 1 Dy fyyz
61 -0.209077 1 Dy dzz 59 -0.207391 1 Dy dyy
Vector 66 Occ=0.000000D+00 E= 4.939650D-01
MO Center= -4.1D-01, -1.6D-04, -4.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.462794 1 Dy fyyz 101 -0.800892 1 Dy fzzz
69 -0.600956 1 Dy fyyz 89 -0.304427 1 Dy fyyz
71 0.200813 1 Dy fzzz 79 -0.137216 1 Dy fyyz
91 0.115027 1 Dy fzzz 100 -0.104202 1 Dy fyzz
109 -0.061312 1 Dy gxyyz 81 0.048510 1 Dy fzzz
Vector 67 Occ=0.000000D+00 E= 5.042777D-01
MO Center= -1.7D-01, 1.1D-03, 1.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.540402 1 Dy fxyz 95 -1.443578 1 Dy fxyy
97 1.435712 1 Dy fxzz 66 -0.549576 1 Dy fxyz
152 -0.371394 2 Cl dyz 65 0.311720 1 Dy fxyy
67 -0.311418 1 Dy fxzz 86 -0.250500 1 Dy fxyz
54 -0.220342 1 Dy dyz 153 -0.212076 2 Cl dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Dy -0.757164 0.000000 0.000000 -0.000010 -0.000267 0.000658
2 Cl 3.634340 0.000000 -0.010000 0.000010 0.000267 -0.000658
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.1776 -0.0003 0.0008 -0.1776 0.0003 -0.0009
2 -0.0003 0.0018 0.0001 0.0003 -0.0018 -0.0001
3 0.0008 0.0001 0.0018 -0.0008 -0.0001 -0.0018
4 -0.1776 0.0003 -0.0008 0.1776 -0.0003 0.0008
5 0.0003 -0.0018 -0.0001 -0.0003 0.0018 0.0001
6 -0.0009 -0.0001 -0.0018 0.0008 0.0001 0.0018
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-157895-perm/dft-b3lyp-157895.hess
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-157895-perm/dft-b3lyp-157895.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
--------------------------------------------------------------------------
Dy 1 -7.5716414D-01 0.0000000D+00 0.0000000D+00 1.6392880D+02
Cl 2 3.6343405D+00 0.0000000D+00 0.0000000D+00 3.4968850D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.08329D+00
2 -1.77619D-03 1.07210D-02
3 5.02462D-03 6.25402D-04 1.09300D-02
4 -2.34549D+00 3.75739D-03 -1.05298D-02 5.07833D+00
5 3.93399D-03 -2.32126D-02 -1.03009D-03 -8.32648D-03 5.02587D-02
6 -1.12281D-02 -1.67808D-03 -2.36650D-02 2.35545D-02 2.93179D-03 5.12382D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.34 -0.21 -0.09 39.10 41.49 403.51
1 0.05710 0.00381 0.04186 0.00022 0.00014 -0.03275
2 0.03988 0.01766 -0.05592 -0.02454 0.02165 0.00005
3 0.01328 -0.06856 -0.01219 0.02169 0.02457 -0.00015
4 0.05710 0.00382 0.04186 0.00102 0.00060 0.15352
5 0.03939 0.01859 -0.05590 0.11653 -0.09998 -0.00025
6 0.01470 -0.06832 -0.01234 -0.09994 -0.11650 0.00072
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:7.7056D-34
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.08330D+00
2 3.30693D-19 0.00000D+00
3 -1.32277D-18 0.00000D+00 0.00000D+00
4 -2.34549D+00 -7.15998D-19 2.86399D-18 5.07833D+00
5 1.43200D-18 -2.86399D-18 0.00000D+00 -3.10048D-18 0.00000D+00
6 -2.86399D-18 -3.57999D-19 2.86399D-18 6.20096D-18 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.01492073 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 555.819331954343 0.000000000000
0.000000000000 0.000000000000 555.819331954343
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.108309 cm-1 ( 0.155829 K)
C= 0.108309 cm-1 ( 0.155829 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 0.577 kcal/mol ( 0.000919 au)
Thermal correction to Energy = 2.249 kcal/mol ( 0.003584 au)
Thermal correction to Enthalpy = 2.841 kcal/mol ( 0.004528 au)
Total Entropy = 59.695 cal/mol-K
- Translational = 41.749 cal/mol-K (mol. weight = 198.8976)
- Rotational = 16.996 cal/mol-K (symmetry # = 1)
- Vibrational = 0.949 cal/mol-K
Cv (constant volume heat capacity) = 6.428 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 1.462 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 0.00 403.51
1 0.00000 0.00000 0.00000 0.00000 0.07091 -0.03275
2 0.00000 0.05523 0.05523 0.00000 0.00000 0.00000
3 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.07091 0.15352
5 0.00000 0.11958 -0.11958 0.00000 0.00000 0.00000
6 -0.11958 0.00000 0.00000 0.11958 0.00000 0.00000
vib:animation F
Task times cpu: 300.9s wall: 332.1s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Dy Def2-TZVP 27 116 10s7p5d4f1g
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 38.000 2.223
2 17.000 1.750
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.75716414 0.00000000 0.00000000 2.223
2 3.63434049 0.00000000 0.00000000 1.750
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 204
molecular surface = 81.908 angstrom**2
molecular volume = 56.333 angstrom**3
G(cav/disp) = 1.270 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 : 30
Beta electrons : 24
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Dy 1.75 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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
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 38.000 2.223
2 17.000 1.750
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.75716414 0.00000000 0.00000000 2.223
2 3.63434049 0.00000000 0.00000000 1.750
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 204
molecular surface = 81.908 angstrom**2
molecular volume = 56.333 angstrom**3
G(cav/disp) = 1.270 kcal/mol
...... end of -cosmo- initialization ......
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
1.10D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Cl1Dy1 charge=1 mult=7
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
COSMO gas phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1345.3094813641 4.93D-04 1.30D-04 1671.8
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1345.4394873209 1.47D-01 4.09D-02 1673.3
2 -1345.4479047915 5.23D-02 1.44D-02 1683.6
3 -1345.4493430752 2.07D-02 5.34D-03 1695.8
4 -1345.4496900583 8.44D-03 2.09D-03 1713.9
5 -1345.4504071902 1.78D-02 3.60D-03 1741.8
6 -1345.4505900782 5.83D-03 1.54D-03 1760.4
7 -1345.4506774847 3.07D-03 6.78D-04 1787.5
8 -1345.4507557388 2.44D-03 9.18D-04 1813.3
9 -1345.4507091987 1.38D-03 3.45D-04 1865.4
10 -1345.4507427823 9.84D-04 2.04D-04 1884.1
11 -1345.4507357445 7.87D-04 1.69D-04 1933.9
12 -1345.4507545583 1.15D-03 4.26D-04 1955.7
13 -1345.4507448277 6.40D-04 1.27D-04 1971.3
14 -1345.4507580625 6.48D-04 1.06D-04 1986.9
15 -1345.4507530334 3.10D-04 9.19D-05 2030.5
Total DFT energy = -1345.450753033389
One electron energy = -2481.146609665343
Coulomb energy = 1081.006226164797
Exchange-Corr. energy = -80.876593639864
Nuclear repulsion energy = 147.102201738943
COSMO energy = -11.535977631923
Numeric. integr. density = 53.999999936194
Total iterative time = 360.3s
COSMO solvation results
-----------------------
gas phase energy = -1345.309481364076
sol phase energy = -1345.450753033389
(electrostatic) solvation energy = 0.141271669313 ( 88.65 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.015492D+02
MO Center= 1.9D+00, -4.2D-09, 7.1D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653933 2 Cl s 117 0.411632 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.507384D+01
MO Center= -4.0D-01, -2.4D-05, 4.0D-05, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.081577 1 Dy s 5 -0.984225 1 Dy s
3 -0.582060 1 Dy s 6 -0.438388 1 Dy s
2 0.126891 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.083043D+01
MO Center= -4.0D-01, 4.8D-05, -4.0D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.598981 1 Dy py 16 0.355466 1 Dy pz
12 0.265288 1 Dy py 13 0.157433 1 Dy pz
14 -0.107354 1 Dy px 11 -0.047538 1 Dy px
21 -0.039882 1 Dy py 68 -0.030492 1 Dy fyyy
70 -0.028079 1 Dy fyzz
Vector 4 Occ=1.000000D+00 E=-1.081971D+01
MO Center= -4.0D-01, -6.4D-05, 1.3D-04, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.475982 1 Dy pz 14 -0.383446 1 Dy px
15 -0.351136 1 Dy py 13 0.210732 1 Dy pz
11 -0.169736 1 Dy px 12 -0.155461 1 Dy py
22 -0.031418 1 Dy pz 20 0.025559 1 Dy px
Vector 5 Occ=1.000000D+00 E=-1.080497D+01
MO Center= -4.0D-01, 1.1D-05, -8.4D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.581769 1 Dy px 16 0.379286 1 Dy pz
11 0.257418 1 Dy px 13 0.167852 1 Dy pz
15 -0.120850 1 Dy py 12 -0.053482 1 Dy py
20 -0.038819 1 Dy px 62 -0.028293 1 Dy fxxx
65 -0.027743 1 Dy fxyy 67 -0.025438 1 Dy fxzz
Vector 6 Occ=1.000000D+00 E=-9.466146D+00
MO Center= 1.9D+00, -2.9D-06, 5.4D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612484 2 Cl s 119 0.500639 2 Cl s
118 -0.327255 2 Cl s 117 -0.121763 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.225068D+00
MO Center= 1.9D+00, 6.7D-06, -1.3D-05, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.232061 2 Cl px 126 0.333118 2 Cl px
125 -0.055552 2 Cl pz 133 0.052487 2 Cl px
124 0.028486 2 Cl py
Vector 8 Occ=1.000000D+00 E=-7.223382D+00
MO Center= 1.9D+00, -3.8D-06, 8.3D-06, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.117703 2 Cl pz 124 -0.518550 2 Cl py
128 0.302154 2 Cl pz 127 -0.140182 2 Cl py
123 0.062380 2 Cl px 135 0.047666 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.223303D+00
MO Center= 1.9D+00, -3.9D-07, 2.3D-07, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.119084 2 Cl py 125 0.519327 2 Cl pz
127 0.302527 2 Cl py 128 0.140392 2 Cl pz
134 0.047719 2 Cl py
Vector 10 Occ=1.000000D+00 E=-5.759382D+00
MO Center= -4.0D-01, 1.0D-05, -3.1D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.869196 1 Dy dyz 35 0.538155 1 Dy dyy
42 0.316247 1 Dy dyz 32 -0.306106 1 Dy dxx
34 0.284020 1 Dy dxz 37 -0.232466 1 Dy dzz
41 0.195473 1 Dy dyy 33 -0.153911 1 Dy dxy
38 -0.111774 1 Dy dxx 40 0.103358 1 Dy dxz
Vector 11 Occ=1.000000D+00 E=-5.735623D+00
MO Center= -4.0D-01, 1.2D-05, -2.8D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.676038 1 Dy dxx 37 -0.557985 1 Dy dzz
36 0.345220 1 Dy dyz 38 0.247342 1 Dy dxx
43 -0.203390 1 Dy dzz 33 -0.153415 1 Dy dxy
34 -0.153763 1 Dy dxz 42 0.126055 1 Dy dyz
35 -0.117152 1 Dy dyy 39 -0.056017 1 Dy dxy
Vector 12 Occ=1.000000D+00 E=-5.720494D+00
MO Center= -4.0D-01, 3.0D-05, 3.7D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.807367 1 Dy dyz 33 0.659464 1 Dy dxy
35 -0.422506 1 Dy dyy 37 0.329432 1 Dy dzz
42 0.294589 1 Dy dyz 39 0.240799 1 Dy dxy
34 0.227613 1 Dy dxz 41 -0.154126 1 Dy dyy
43 0.120200 1 Dy dzz 32 0.093192 1 Dy dxx
Vector 13 Occ=1.000000D+00 E=-5.713516D+00
MO Center= -4.0D-01, -1.9D-05, 2.1D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.969062 1 Dy dxy 34 0.520361 1 Dy dxz
36 -0.433196 1 Dy dyz 39 0.353727 1 Dy dxy
37 -0.314676 1 Dy dzz 35 0.251257 1 Dy dyy
40 0.189926 1 Dy dxz 42 -0.157973 1 Dy dyz
43 -0.114767 1 Dy dzz 41 0.091644 1 Dy dyy
Vector 14 Occ=1.000000D+00 E=-5.706788D+00
MO Center= -4.0D-01, -1.2D-05, -6.1D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.141161 1 Dy dxz 33 -0.555470 1 Dy dxy
40 0.416562 1 Dy dxz 39 -0.202771 1 Dy dxy
35 -0.179608 1 Dy dyy 36 -0.132804 1 Dy dyz
32 0.119327 1 Dy dxx 46 0.091187 1 Dy dxz
41 -0.065440 1 Dy dyy 37 0.060377 1 Dy dzz
Vector 15 Occ=1.000000D+00 E=-2.048332D+00
MO Center= -4.0D-01, 3.5D-04, -5.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.722554 1 Dy s 4 -0.570971 1 Dy s
8 -0.479027 1 Dy s 3 0.268827 1 Dy s
6 0.240593 1 Dy s 9 -0.200863 1 Dy s
44 -0.171213 1 Dy dxx 49 -0.170051 1 Dy dzz
47 -0.166392 1 Dy dyy 7 -0.146606 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.187322D+00
MO Center= -3.5D-01, 5.1D-05, 1.6D-04, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.702542 1 Dy px 14 0.460932 1 Dy px
23 0.436296 1 Dy px 17 0.248804 1 Dy px
22 -0.213061 1 Dy pz 11 0.159860 1 Dy px
16 -0.144042 1 Dy pz 25 -0.126160 1 Dy pz
85 -0.081998 1 Dy fxyy 19 -0.081433 1 Dy pz
Vector 17 Occ=1.000000D+00 E=-1.179452D+00
MO Center= -4.0D-01, -5.9D-04, 4.6D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.672190 1 Dy py 15 0.457086 1 Dy py
24 0.401145 1 Dy py 18 0.258673 1 Dy py
22 0.250905 1 Dy pz 16 0.170770 1 Dy pz
12 0.158416 1 Dy py 25 0.149720 1 Dy pz
19 0.096830 1 Dy pz 20 0.072933 1 Dy px
Vector 18 Occ=1.000000D+00 E=-1.178161D+00
MO Center= -4.0D-01, 8.0D-04, -1.1D-03, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.647055 1 Dy pz 16 0.437571 1 Dy pz
25 0.386146 1 Dy pz 21 -0.263276 1 Dy py
19 0.244800 1 Dy pz 20 0.200720 1 Dy px
15 -0.177970 1 Dy py 24 -0.157128 1 Dy py
13 0.151636 1 Dy pz 14 0.131766 1 Dy px
Vector 19 Occ=1.000000D+00 E=-8.125337D-01
MO Center= 1.8D+00, -1.1D-05, -5.2D-05, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.706990 2 Cl s 120 -0.401098 2 Cl s
122 0.323424 2 Cl s 119 -0.222337 2 Cl s
20 -0.145707 1 Dy px 118 0.108748 2 Cl s
50 0.107156 1 Dy dxx 14 -0.096213 1 Dy px
23 -0.078405 1 Dy px 148 0.068607 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-5.662740D-01
MO Center= -4.0D-01, 2.2D-04, -8.0D-05, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.498791 1 Dy fyyz 63 -0.723022 1 Dy fxxy
79 0.681195 1 Dy fyyz 89 0.428758 1 Dy fyyz
71 -0.376811 1 Dy fzzz 64 -0.367670 1 Dy fxxz
73 -0.328355 1 Dy fxxy 68 0.301713 1 Dy fyyy
65 -0.217086 1 Dy fxyy 83 -0.205424 1 Dy fxxy
Vector 21 Occ=1.000000D+00 E=-5.636363D-01
MO Center= -3.9D-01, 1.4D-04, -1.9D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.348000 1 Dy fyzz 80 0.613176 1 Dy fyzz
67 0.578773 1 Dy fxzz 65 0.501388 1 Dy fxyy
68 -0.454038 1 Dy fyyy 69 0.423702 1 Dy fyyz
90 0.386227 1 Dy fyzz 62 -0.360176 1 Dy fxxx
77 0.263962 1 Dy fxzz 75 0.228633 1 Dy fxyy
Vector 22 Occ=1.000000D+00 E=-5.606737D-01
MO Center= -4.0D-01, -2.2D-04, -5.7D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.550554 1 Dy fxyz 65 1.035335 1 Dy fxyy
76 0.705227 1 Dy fxyz 64 0.681574 1 Dy fxxz
63 -0.604459 1 Dy fxxy 75 0.470749 1 Dy fxyy
86 0.443097 1 Dy fxyz 67 -0.354778 1 Dy fxzz
74 0.310477 1 Dy fxxz 85 0.296857 1 Dy fxyy
Vector 23 Occ=1.000000D+00 E=-5.541217D-01
MO Center= -4.0D-01, 1.5D-04, -6.3D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.119722 1 Dy fxxy 64 0.989942 1 Dy fxxz
70 -0.643032 1 Dy fyzz 73 0.510170 1 Dy fxxy
71 -0.482395 1 Dy fzzz 69 0.456911 1 Dy fyyz
74 0.451145 1 Dy fxxz 83 0.321416 1 Dy fxxy
80 -0.292915 1 Dy fyzz 84 0.285476 1 Dy fxxz
Vector 24 Occ=1.000000D+00 E=-5.489873D-01
MO Center= -4.0D-01, -9.8D-05, 9.3D-05, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.323993 1 Dy fxyz 64 -0.913428 1 Dy fxxz
63 0.836249 1 Dy fxxy 67 -0.735594 1 Dy fxzz
76 0.603527 1 Dy fxyz 69 0.511992 1 Dy fyyz
74 -0.416688 1 Dy fxxz 73 0.381354 1 Dy fxxy
86 0.382129 1 Dy fxyz 77 -0.335546 1 Dy fxzz
Vector 25 Occ=1.000000D+00 E=-5.405532D-01
MO Center= -3.8D-01, 5.5D-04, -1.1D-03, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.981571 1 Dy fxzz 70 -0.819499 1 Dy fyzz
64 -0.692255 1 Dy fxxz 65 0.597513 1 Dy fxyy
62 -0.526773 1 Dy fxxx 77 0.448732 1 Dy fxzz
80 -0.373918 1 Dy fyzz 74 -0.316391 1 Dy fxxz
63 0.300531 1 Dy fxxy 87 0.290889 1 Dy fxzz
Vector 26 Occ=1.000000D+00 E=-5.178179D-01
MO Center= -4.0D-01, 3.8D-05, 2.4D-04, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.762595 1 Dy fxyz 65 -1.045522 1 Dy fxyy
67 0.972518 1 Dy fxzz 76 0.806590 1 Dy fxyz
86 0.517882 1 Dy fxyz 75 -0.478470 1 Dy fxyy
77 0.444973 1 Dy fxzz 85 -0.307334 1 Dy fxyy
87 0.285439 1 Dy fxzz 64 0.181014 1 Dy fxxz
Vector 27 Occ=1.000000D+00 E=-3.783400D-01
MO Center= 1.7D+00, 1.9D-04, -5.7D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.517000 2 Cl px 50 -0.393961 1 Dy dxx
123 -0.332106 2 Cl px 139 0.308838 2 Cl px
133 0.249296 2 Cl px 9 -0.181469 1 Dy s
53 0.153563 1 Dy dyy 8 0.149056 1 Dy s
55 0.147730 1 Dy dzz 20 0.136516 1 Dy px
Vector 28 Occ=1.000000D+00 E=-3.536539D-01
MO Center= 1.8D+00, -1.9D-04, 1.8D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.490722 2 Cl pz 52 0.362049 1 Dy dxz
141 0.325896 2 Cl pz 125 -0.301493 2 Cl pz
137 -0.231992 2 Cl py 135 0.223070 2 Cl pz
51 -0.171417 1 Dy dxy 140 -0.153992 2 Cl py
124 0.142546 2 Cl py 109 -0.132513 1 Dy gxyyz
Vector 29 Occ=1.000000D+00 E=-3.533326D-01
MO Center= 1.8D+00, -3.9D-05, 2.5D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.489953 2 Cl py 51 0.361857 1 Dy dxy
140 0.324056 2 Cl py 124 -0.301227 2 Cl py
138 0.231750 2 Cl pz 134 0.222940 2 Cl py
52 0.170901 1 Dy dxz 141 0.153358 2 Cl pz
125 -0.142469 2 Cl pz 108 -0.132923 1 Dy gxyyy
Vector 30 Occ=1.000000D+00 E=-1.648718D-01
MO Center= -3.8D-01, 1.8D-03, -5.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.945461 1 Dy s 53 0.580513 1 Dy dyy
54 0.533738 1 Dy dyz 50 -0.510769 1 Dy dxx
8 -0.335942 1 Dy s 56 -0.260273 1 Dy dxx
60 0.207854 1 Dy dyz 114 -0.205769 1 Dy gyyzz
5 0.183662 1 Dy s 112 -0.168166 1 Dy gyyyy
Vector 31 Occ=0.000000D+00 E=-8.409532D-02
MO Center= -3.9D-01, -2.9D-03, 4.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.220274 1 Dy dyz 55 -0.596884 1 Dy dzz
60 0.447779 1 Dy dyz 53 0.303145 1 Dy dyy
106 -0.301605 1 Dy gxxyz 36 -0.293065 1 Dy dyz
115 -0.289378 1 Dy gyzzz 113 -0.285093 1 Dy gyyyz
9 -0.282829 1 Dy s 48 0.216753 1 Dy dyz
Vector 32 Occ=0.000000D+00 E=-7.897549D-02
MO Center= -3.9D-01, 4.3D-03, -6.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.977280 1 Dy dyz 55 0.660640 1 Dy dzz
53 -0.628561 1 Dy dyy 60 0.404366 1 Dy dyz
61 0.260320 1 Dy dzz 59 -0.257945 1 Dy dyy
106 -0.242569 1 Dy gxxyz 36 -0.235766 1 Dy dyz
113 -0.229089 1 Dy gyyyz 115 -0.228093 1 Dy gyzzz
Vector 33 Occ=0.000000D+00 E=-6.092782D-02
MO Center= -3.9D-01, -1.8D-02, -4.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.456234 1 Dy dxy 52 -0.885934 1 Dy dxz
57 0.558786 1 Dy dxy 103 -0.376644 1 Dy gxxxy
108 -0.375284 1 Dy gxyyy 110 -0.363643 1 Dy gxyzz
33 -0.330908 1 Dy dxy 58 -0.313683 1 Dy dxz
109 0.230951 1 Dy gxyyz 45 0.226373 1 Dy dxy
Vector 34 Occ=0.000000D+00 E=-6.078502D-02
MO Center= -4.2D-01, 1.7D-02, 2.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.467157 1 Dy dxz 51 0.842484 1 Dy dxy
58 0.552270 1 Dy dxz 104 -0.376229 1 Dy gxxxz
111 -0.375491 1 Dy gxzzz 109 -0.371226 1 Dy gxyyz
57 0.343329 1 Dy dxy 34 -0.333948 1 Dy dxz
46 0.229824 1 Dy dxz 103 -0.223930 1 Dy gxxxy
Vector 35 Occ=0.000000D+00 E=-3.301864D-02
MO Center= -1.4D+00, 3.3D-03, -2.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.905279 1 Dy dxx 29 -0.421204 1 Dy px
10 0.393542 1 Dy s 102 -0.263382 1 Dy gxxxx
20 0.235599 1 Dy px 107 -0.229389 1 Dy gxxzz
56 0.221238 1 Dy dxx 105 -0.220351 1 Dy gxxyy
8 -0.218049 1 Dy s 9 0.201061 1 Dy s
Vector 36 Occ=0.000000D+00 E=-1.504838D-02
MO Center= -3.0D-01, 1.8D-04, -4.4D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.826925 1 Dy py 31 0.349025 1 Dy pz
57 0.238562 1 Dy dxy 51 0.230130 1 Dy dxy
21 -0.223589 1 Dy py 27 0.210192 1 Dy py
24 -0.204642 1 Dy py 140 -0.172874 2 Cl py
137 -0.130031 2 Cl py 15 -0.107566 1 Dy py
Vector 37 Occ=0.000000D+00 E= 1.012223D-03
MO Center= -3.8D-01, -9.3D-03, 2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.922517 1 Dy pz 30 -0.390459 1 Dy py
25 -0.257812 1 Dy pz 22 -0.240090 1 Dy pz
58 0.181270 1 Dy dxz 99 0.145783 1 Dy fyyz
141 -0.143993 2 Cl pz 101 0.133890 1 Dy fzzz
138 -0.122119 2 Cl pz 52 0.112251 1 Dy dxz
Vector 38 Occ=0.000000D+00 E= 1.407127D-02
MO Center= 2.1D+00, 6.5D-03, -1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.583140 1 Dy s 29 1.251287 1 Dy px
9 -1.188482 1 Dy s 129 -1.067317 2 Cl s
130 0.899224 2 Cl px 56 0.529417 1 Dy dxx
55 0.354498 1 Dy dzz 53 0.351899 1 Dy dyy
114 -0.316433 1 Dy gyyzz 50 0.284291 1 Dy dxx
Vector 39 Occ=0.000000D+00 E= 5.598716D-02
MO Center= -6.3D-01, 2.4D-03, -2.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.559029 1 Dy s 10 -2.248227 1 Dy s
122 -1.049100 2 Cl s 129 0.604015 2 Cl s
130 0.581927 2 Cl px 55 -0.475135 1 Dy dzz
53 -0.428883 1 Dy dyy 114 0.399991 1 Dy gyyzz
107 0.313433 1 Dy gxxzz 105 0.272123 1 Dy gxxyy
Vector 40 Occ=0.000000D+00 E= 8.028751D-02
MO Center= 2.3D+00, -3.7D-04, -1.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.692363 2 Cl py 132 0.663640 2 Cl pz
140 -0.576819 2 Cl py 30 -0.513028 1 Dy py
27 -0.428885 1 Dy py 141 -0.226403 2 Cl pz
31 -0.198725 1 Dy pz 57 -0.190707 1 Dy dxy
28 -0.170360 1 Dy pz 51 0.156351 1 Dy dxy
Vector 41 Occ=0.000000D+00 E= 8.157802D-02
MO Center= 2.2D+00, -8.8D-04, 2.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.714943 2 Cl pz 131 -0.674133 2 Cl py
31 -0.585889 1 Dy pz 141 -0.576600 2 Cl pz
28 -0.375779 1 Dy pz 52 0.247999 1 Dy dxz
30 0.232783 1 Dy py 140 0.226457 2 Cl py
58 -0.219809 1 Dy dxz 104 -0.183261 1 Dy gxxxz
Vector 42 Occ=0.000000D+00 E= 9.263724D-02
MO Center= 6.2D-01, -6.9D-05, 1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.052038 2 Cl s 29 -1.810866 1 Dy px
9 -1.189588 1 Dy s 130 1.035606 2 Cl px
139 -0.867114 2 Cl px 10 -0.653534 1 Dy s
53 0.490187 1 Dy dyy 55 0.432834 1 Dy dzz
61 0.395570 1 Dy dzz 59 0.368894 1 Dy dyy
Vector 43 Occ=0.000000D+00 E= 1.225331D-01
MO Center= 1.2D+00, -2.8D-03, 6.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.828948 2 Cl s 130 -2.767510 2 Cl px
122 -2.419779 2 Cl s 29 -2.394080 1 Dy px
10 -2.281441 1 Dy s 9 -1.207205 1 Dy s
26 -1.110397 1 Dy px 56 -0.995386 1 Dy dxx
55 -0.720140 1 Dy dzz 53 -0.676773 1 Dy dyy
Vector 44 Occ=0.000000D+00 E= 1.307355D-01
MO Center= -7.7D-01, -5.4D-04, -3.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.066451 1 Dy py 30 -1.544218 1 Dy py
28 0.874353 1 Dy pz 24 0.712640 1 Dy py
31 -0.654216 1 Dy pz 93 -0.650814 1 Dy fxxy
100 -0.634073 1 Dy fyzz 98 -0.621163 1 Dy fyyy
131 0.593728 2 Cl py 88 -0.502155 1 Dy fyyy
Vector 45 Occ=0.000000D+00 E= 1.427047D-01
MO Center= -7.0D-01, -3.2D-04, 5.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.093173 1 Dy pz 31 -1.474327 1 Dy pz
27 -0.886792 1 Dy py 25 0.757187 1 Dy pz
101 -0.655181 1 Dy fzzz 94 -0.644133 1 Dy fxxz
99 -0.639621 1 Dy fyyz 30 0.623906 1 Dy py
132 0.542133 2 Cl pz 84 -0.527517 1 Dy fxxz
Vector 46 Occ=0.000000D+00 E= 2.227012D-01
MO Center= 3.4D-01, -3.7D-04, 4.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.302058 1 Dy s 26 3.242469 1 Dy px
53 -1.423171 1 Dy dyy 129 -1.424256 2 Cl s
139 1.353226 2 Cl px 122 -1.167438 2 Cl s
50 1.023640 1 Dy dxx 54 -0.830019 1 Dy dyz
114 0.821176 1 Dy gyyzz 92 -0.705153 1 Dy fxxx
Vector 47 Occ=0.000000D+00 E= 2.380835D-01
MO Center= -2.6D-01, 1.2D-03, -2.3D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.748477 1 Dy dyz 106 -2.347676 1 Dy gxxyz
113 -2.319296 1 Dy gyyyz 115 -2.312960 1 Dy gyzzz
60 -1.830122 1 Dy dyz 55 -1.297948 1 Dy dzz
9 1.143843 1 Dy s 53 1.101048 1 Dy dyy
26 0.850017 1 Dy px 59 -0.720097 1 Dy dyy
Vector 48 Occ=0.000000D+00 E= 2.410089D-01
MO Center= -3.0D-01, -5.4D-04, 1.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -2.591062 1 Dy dyz 55 -2.453009 1 Dy dzz
53 2.421945 1 Dy dyy 106 1.276644 1 Dy gxxyz
113 1.260476 1 Dy gyyyz 115 1.262826 1 Dy gyzzz
105 -1.218768 1 Dy gxxyy 107 1.189296 1 Dy gxxzz
112 -1.189479 1 Dy gyyyy 116 1.187837 1 Dy gzzzz
Vector 49 Occ=0.000000D+00 E= 2.875650D-01
MO Center= -3.9D-01, -1.6D-03, -2.2D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.182888 1 Dy dxy 57 -2.509660 1 Dy dxy
103 -2.518207 1 Dy gxxxy 108 -2.515012 1 Dy gxyyy
110 -2.512608 1 Dy gxyzz 52 2.153933 1 Dy dxz
109 -1.049424 1 Dy gxyyz 58 -1.042392 1 Dy dxz
104 -1.046537 1 Dy gxxxz 111 -1.043431 1 Dy gxzzz
Vector 50 Occ=0.000000D+00 E= 2.951397D-01
MO Center= -4.0D-01, 1.8D-03, -4.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.103641 1 Dy dxz 58 -2.502314 1 Dy dxz
104 -2.484108 1 Dy gxxxz 109 -2.482486 1 Dy gxyyz
111 -2.476220 1 Dy gxzzz 51 -2.118683 1 Dy dxy
57 1.039382 1 Dy dxy 103 1.031219 1 Dy gxxxy
108 1.032924 1 Dy gxyyy 110 1.015719 1 Dy gxyzz
Vector 51 Occ=0.000000D+00 E= 3.391199D-01
MO Center= -5.2D-01, -1.4D-03, 5.5D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.835460 2 Cl s 26 -3.921182 1 Dy px
56 -3.228802 1 Dy dxx 9 -2.623775 1 Dy s
122 2.586041 2 Cl s 55 -2.187162 1 Dy dzz
53 -1.937504 1 Dy dyy 114 1.910182 1 Dy gyyzz
10 -1.892704 1 Dy s 29 -1.804196 1 Dy px
Vector 52 Occ=0.000000D+00 E= 3.765187D-01
MO Center= 1.8D+00, 7.7D-04, -2.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.833633 1 Dy s 61 -4.214928 1 Dy dzz
59 -4.174173 1 Dy dyy 56 -3.940739 1 Dy dxx
130 -2.156516 2 Cl px 129 2.137485 2 Cl s
53 -2.059987 1 Dy dyy 50 -1.959277 1 Dy dxx
55 -1.963288 1 Dy dzz 139 1.693652 2 Cl px
Vector 53 Occ=0.000000D+00 E= 4.193158D-01
MO Center= 6.2D-02, -2.7D-03, 7.1D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.837823 1 Dy dxx 129 -3.274400 2 Cl s
122 -2.772365 2 Cl s 139 2.742087 2 Cl px
9 -2.667082 1 Dy s 26 2.051548 1 Dy px
61 1.773764 1 Dy dzz 59 1.761522 1 Dy dyy
8 1.240070 1 Dy s 29 1.166672 1 Dy px
Vector 54 Occ=0.000000D+00 E= 4.240543D-01
MO Center= 1.8D+00, 6.1D-04, -1.2D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.432803 1 Dy dxy 140 -1.331030 2 Cl py
131 1.159922 2 Cl py 93 1.076707 1 Dy fxxy
149 -0.929536 2 Cl dxy 108 -0.889269 1 Dy gxyyy
110 -0.888027 1 Dy gxyzz 103 -0.738431 1 Dy gxxxy
137 0.574419 2 Cl py 57 -0.539777 1 Dy dxy
Vector 55 Occ=0.000000D+00 E= 4.246463D-01
MO Center= 1.8D+00, 3.9D-03, -8.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.536018 1 Dy dxz 141 -1.343963 2 Cl pz
132 1.174982 2 Cl pz 94 1.087493 1 Dy fxxz
109 -0.943122 1 Dy gxyyz 111 -0.942332 1 Dy gxzzz
150 -0.915546 2 Cl dxz 104 -0.792889 1 Dy gxxxz
51 -0.582183 1 Dy dxy 138 0.584632 2 Cl pz
Vector 56 Occ=0.000000D+00 E= 4.351772D-01
MO Center= 1.6D+00, -4.6D-04, 2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.043517 2 Cl dyz 54 0.768464 1 Dy dyz
96 0.712806 1 Dy fxyz 151 0.505111 2 Cl dyy
153 -0.479056 2 Cl dzz 113 -0.423792 1 Dy gyyyz
115 -0.420398 1 Dy gyzzz 55 -0.416805 1 Dy dzz
60 -0.378383 1 Dy dyz 61 0.347575 1 Dy dzz
Vector 57 Occ=0.000000D+00 E= 4.355633D-01
MO Center= 1.6D+00, -6.6D-04, 2.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.988746 2 Cl dyz 54 0.726187 1 Dy dyz
96 0.657432 1 Dy fxyz 151 -0.524589 2 Cl dyy
153 0.523717 2 Cl dzz 113 -0.399077 1 Dy gyyyz
115 -0.399335 1 Dy gyzzz 53 -0.390524 1 Dy dyy
55 0.391382 1 Dy dzz 60 -0.354113 1 Dy dyz
Vector 58 Occ=0.000000D+00 E= 4.805376D-01
MO Center= 1.5D+00, 7.2D-05, 3.5D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.824582 2 Cl py 131 -1.033910 2 Cl py
137 -0.836152 2 Cl py 141 0.754074 2 Cl pz
93 0.710810 1 Dy fxxy 149 -0.679168 2 Cl dxy
27 -0.588801 1 Dy py 132 -0.427372 2 Cl pz
30 0.379302 1 Dy py 138 -0.345637 2 Cl pz
Vector 59 Occ=0.000000D+00 E= 4.827503D-01
MO Center= 1.5D+00, -2.5D-04, 1.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.818552 2 Cl pz 132 -1.020568 2 Cl pz
138 -0.827666 2 Cl pz 140 -0.751749 2 Cl py
94 0.745852 1 Dy fxxz 150 -0.688761 2 Cl dxz
28 -0.641447 1 Dy pz 131 0.421813 2 Cl py
31 0.387081 1 Dy pz 58 -0.373735 1 Dy dxz
Vector 60 Occ=0.000000D+00 E= 5.086739D-01
MO Center= 1.6D+00, 4.5D-04, -4.8D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.621279 2 Cl s 129 -3.898353 2 Cl s
121 -3.560746 2 Cl s 148 -2.544493 2 Cl dxx
151 -1.929828 2 Cl dyy 153 -1.931251 2 Cl dzz
10 1.337727 1 Dy s 9 1.054978 1 Dy s
23 0.921305 1 Dy px 130 0.813115 2 Cl px
Vector 61 Occ=0.000000D+00 E= 6.344799D-01
MO Center= -4.4D-01, -1.5D-04, 2.2D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.091623 1 Dy py 98 -3.229655 1 Dy fyyy
100 -3.097602 1 Dy fyzz 27 3.039909 1 Dy py
93 -2.901443 1 Dy fxxy 83 -2.184533 1 Dy fxxy
90 -2.173407 1 Dy fyzz 88 -2.161443 1 Dy fyyy
21 2.036708 1 Dy py 25 1.743070 1 Dy pz
Vector 62 Occ=0.000000D+00 E= 6.481868D-01
MO Center= -4.4D-01, -6.6D-04, 1.8D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.073243 1 Dy pz 99 -3.271646 1 Dy fyyz
101 -3.150071 1 Dy fzzz 28 3.025719 1 Dy pz
94 -2.936999 1 Dy fxxz 84 -2.181495 1 Dy fxxz
89 -2.160024 1 Dy fyyz 91 -2.170331 1 Dy fzzz
22 2.056096 1 Dy pz 24 -1.742287 1 Dy py
Vector 63 Occ=0.000000D+00 E= 6.585854D-01
MO Center= 4.0D-01, -5.9D-05, -5.7D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.254533 1 Dy s 122 -9.394963 2 Cl s
26 4.802811 1 Dy px 121 3.528294 2 Cl s
59 -2.925462 1 Dy dyy 61 -2.926379 1 Dy dzz
55 -2.872136 1 Dy dzz 53 -2.843115 1 Dy dyy
23 2.764198 1 Dy px 139 2.555733 2 Cl px
Vector 64 Occ=0.000000D+00 E= 6.705953D-01
MO Center= -4.0D-01, -1.5D-04, 2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.416517 1 Dy fyzz 98 -0.666199 1 Dy fyyy
99 0.509423 1 Dy fyyz 101 -0.471004 1 Dy fzzz
70 -0.464080 1 Dy fyzz 25 0.278787 1 Dy pz
94 -0.235611 1 Dy fxxz 89 -0.214647 1 Dy fyyz
28 0.201114 1 Dy pz 9 -0.190955 1 Dy s
Vector 65 Occ=0.000000D+00 E= 6.719523D-01
MO Center= -4.0D-01, -1.1D-04, -5.3D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.097937 1 Dy fyyz 100 -1.100461 1 Dy fyzz
101 -0.967125 1 Dy fzzz 24 0.476560 1 Dy py
69 -0.466324 1 Dy fyyz 93 -0.370549 1 Dy fxxy
89 -0.329498 1 Dy fyyz 27 0.324226 1 Dy py
88 -0.275832 1 Dy fyyy 25 0.258270 1 Dy pz
Vector 66 Occ=0.000000D+00 E= 7.030820D-01
MO Center= -2.2D-01, 2.3D-04, -3.7D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.001318 1 Dy fxyz 95 1.433832 1 Dy fxyy
97 -0.987275 1 Dy fxzz 122 0.662465 2 Cl s
9 -0.649310 1 Dy s 66 -0.603317 1 Dy fxyz
26 -0.423921 1 Dy px 152 -0.392213 2 Cl dyz
151 -0.290597 2 Cl dyy 23 -0.253075 1 Dy px
Vector 67 Occ=0.000000D+00 E= 7.095573D-01
MO Center= -2.3D-01, 1.7D-04, -7.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.435091 1 Dy fxyz 95 -1.525332 1 Dy fxyy
97 1.490287 1 Dy fxzz 66 -0.495184 1 Dy fxyz
152 -0.311238 2 Cl dyz 65 0.306322 1 Dy fxyy
67 -0.306601 1 Dy fxzz 151 0.201004 2 Cl dyy
86 -0.199110 1 Dy fxyz 153 -0.184274 2 Cl dzz
Vector 68 Occ=0.000000D+00 E= 8.086728D-01
MO Center= 6.1D-01, 1.9D-04, 8.3D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 16.963177 1 Dy s 56 -6.273066 1 Dy dxx
59 -5.157407 1 Dy dyy 61 -5.147161 1 Dy dzz
55 -5.025488 1 Dy dzz 53 -4.943935 1 Dy dyy
97 3.890447 1 Dy fxzz 23 -3.834059 1 Dy px
95 3.849482 1 Dy fxyy 26 -3.675705 1 Dy px
Vector 69 Occ=0.000000D+00 E= 8.657780D-01
MO Center= -7.3D-03, -4.2D-04, 5.3D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.515509 1 Dy fxxy 51 -2.263353 1 Dy dxy
108 1.533758 1 Dy gxyyy 110 1.532581 1 Dy gxyzz
103 1.168886 1 Dy gxxxy 149 0.986263 2 Cl dxy
57 0.921167 1 Dy dxy 94 0.758284 1 Dy fxxz
140 -0.694781 2 Cl py 45 0.674773 1 Dy dxy
Vector 70 Occ=0.000000D+00 E= 8.663554D-01
MO Center= -9.2D-03, 3.4D-04, -9.5D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.460996 1 Dy fxxz 52 2.279057 1 Dy dxz
109 -1.541721 1 Dy gxyyz 111 -1.541647 1 Dy gxzzz
104 -1.174894 1 Dy gxxxz 150 -0.982172 2 Cl dxz
58 -0.929762 1 Dy dxz 93 0.727226 1 Dy fxxy
141 0.698135 2 Cl pz 51 -0.682507 1 Dy dxy
Vector 71 Occ=0.000000D+00 E= 1.002713D+00
MO Center= -3.4D-01, 3.3D-05, -4.3D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.217546 1 Dy s 122 -6.601666 2 Cl s
50 -4.519395 1 Dy dxx 59 -3.181315 1 Dy dyy
61 -3.169424 1 Dy dzz 26 2.700909 1 Dy px
129 -2.453393 2 Cl s 102 2.195949 1 Dy gxxxx
139 2.190630 2 Cl px 121 2.151356 2 Cl s
Vector 72 Occ=0.000000D+00 E= 1.102749D+00
MO Center= -4.9D-01, 1.7D-04, -3.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 73.011670 1 Dy s 55 -22.379377 1 Dy dzz
53 -21.980698 1 Dy dyy 56 -20.753297 1 Dy dxx
59 -20.419101 1 Dy dyy 61 -20.388190 1 Dy dzz
50 -19.587847 1 Dy dxx 114 12.143923 1 Dy gyyzz
107 10.857382 1 Dy gxxzz 105 10.624180 1 Dy gxxyy
Vector 73 Occ=0.000000D+00 E= 1.256675D+00
MO Center= -4.0D-01, -3.2D-04, 5.8D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 18.731294 1 Dy dyz 106 -11.304092 1 Dy gxxyz
113 -11.281343 1 Dy gyyyz 115 -11.328554 1 Dy gyzzz
53 8.089631 1 Dy dyy 55 -6.018738 1 Dy dzz
48 -5.421623 1 Dy dyz 105 -4.690436 1 Dy gxxyy
112 -4.629533 1 Dy gyyyy 116 3.883140 1 Dy gzzzz
Vector 74 Occ=0.000000D+00 E= 1.262987D+00
MO Center= -4.0D-01, -1.1D-05, -2.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 14.210064 1 Dy dyz 53 -9.544188 1 Dy dyy
55 9.260780 1 Dy dzz 106 -8.585438 1 Dy gxxyz
113 -8.589759 1 Dy gyyyz 115 -8.581051 1 Dy gyzzz
105 5.739229 1 Dy gxxyy 112 5.722118 1 Dy gyyyy
107 -5.617533 1 Dy gxxzz 116 -5.636520 1 Dy gzzzz
Vector 75 Occ=0.000000D+00 E= 1.370944D+00
MO Center= -3.1D-01, -1.3D-04, -1.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.490768 1 Dy dxy 103 -13.796811 1 Dy gxxxy
108 -13.176313 1 Dy gxyyy 110 -13.193663 1 Dy gxyzz
52 9.245895 1 Dy dxz 45 -6.504220 1 Dy dxy
104 -5.672167 1 Dy gxxxz 111 -5.431639 1 Dy gxzzz
109 -5.379243 1 Dy gxyyz 46 -2.673712 1 Dy dxz
Vector 76 Occ=0.000000D+00 E= 1.375444D+00
MO Center= -3.1D-01, 1.6D-05, 5.6D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 22.396224 1 Dy dxz 104 -13.708808 1 Dy gxxxz
109 -13.110602 1 Dy gxyyz 111 -13.132277 1 Dy gxzzz
51 -9.204451 1 Dy dxy 46 -6.488668 1 Dy dxz
103 5.633714 1 Dy gxxxy 110 5.427443 1 Dy gxyzz
108 5.384061 1 Dy gxyyy 45 2.666890 1 Dy dxy
Vector 77 Occ=0.000000D+00 E= 1.496537D+00
MO Center= -6.3D-02, -1.9D-04, 1.2D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.498527 1 Dy s 55 -14.068161 1 Dy dzz
53 -13.618182 1 Dy dyy 114 12.486973 1 Dy gyyzz
116 6.381445 1 Dy gzzzz 112 6.114057 1 Dy gyyyy
56 -5.831023 1 Dy dxx 122 -4.666428 2 Cl s
59 -4.548865 1 Dy dyy 61 -4.514381 1 Dy dzz
Vector 78 Occ=0.000000D+00 E= 1.678515D+00
MO Center= 1.2D+00, 5.0D-05, -5.1D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.088954 1 Dy s 122 -10.833771 2 Cl s
50 -6.950643 1 Dy dxx 148 3.698868 2 Cl dxx
151 3.659914 2 Cl dyy 153 3.660046 2 Cl dzz
102 3.392421 1 Dy gxxxx 59 -3.045389 1 Dy dyy
61 -3.047419 1 Dy dzz 53 -2.982327 1 Dy dyy
Vector 79 Occ=0.000000D+00 E= 1.700945D+00
MO Center= -4.0D-01, -3.0D-04, 4.2D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.118711 1 Dy gyyyz 115 -2.446346 1 Dy gyzzz
106 -1.303341 1 Dy gxxyz 114 1.080265 1 Dy gyyzz
107 0.548850 1 Dy gxxzz 9 0.374896 1 Dy s
105 -0.357677 1 Dy gxxyy 116 -0.225628 1 Dy gzzzz
53 -0.196586 1 Dy dyy 54 -0.167435 1 Dy dyz
Vector 80 Occ=0.000000D+00 E= 1.701015D+00
MO Center= -4.0D-01, -3.3D-04, 4.9D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.187751 1 Dy gyyzz 112 -0.882155 1 Dy gyyyy
115 0.866143 1 Dy gyzzz 106 -0.662284 1 Dy gxxyz
107 -0.566607 1 Dy gxxzz 116 -0.566792 1 Dy gzzzz
105 0.455106 1 Dy gxxyy 113 -0.453335 1 Dy gyyyz
53 0.158474 1 Dy dyy 9 -0.154099 1 Dy s
Vector 81 Occ=0.000000D+00 E= 1.709678D+00
MO Center= -3.6D-01, 1.3D-04, -1.2D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.630868 1 Dy gxxyz 107 -2.008484 1 Dy gxxzz
105 1.890506 1 Dy gxxyy 110 -1.529427 1 Dy gxyzz
115 -1.511029 1 Dy gyzzz 109 -1.439930 1 Dy gxyyz
108 0.512510 1 Dy gxyyy 111 0.389696 1 Dy gxzzz
112 -0.354921 1 Dy gyyyy 116 0.311727 1 Dy gzzzz
Vector 82 Occ=0.000000D+00 E= 1.710829D+00
MO Center= -4.0D-01, 1.3D-05, -9.6D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.602955 1 Dy gxyyz 110 -4.067188 1 Dy gxyzz
108 1.646836 1 Dy gxyyy 111 -1.379653 1 Dy gxzzz
106 0.491115 1 Dy gxxyz 105 -0.360435 1 Dy gxxyy
107 0.357160 1 Dy gxxzz 51 -0.190520 1 Dy dxy
114 0.176080 1 Dy gyyzz 115 -0.099120 1 Dy gyzzz
Vector 83 Occ=0.000000D+00 E= 1.710949D+00
MO Center= -3.9D-01, -2.6D-04, 1.1D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.396963 1 Dy gxyzz 109 4.134936 1 Dy gxyyz
106 1.657472 1 Dy gxxyz 111 -1.324489 1 Dy gxzzz
108 -1.311603 1 Dy gxyyy 107 -0.675854 1 Dy gxxzz
105 0.655724 1 Dy gxxyy 115 -0.492315 1 Dy gyzzz
112 -0.138664 1 Dy gyyyy 23 0.081970 1 Dy px
Vector 84 Occ=0.000000D+00 E= 1.714009D+00
MO Center= -3.6D-01, -6.7D-05, 2.4D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.146933 1 Dy gxxyz 105 -2.481686 1 Dy gxxyy
107 2.468000 1 Dy gxxzz 114 0.887998 1 Dy gyyzz
113 -0.764038 1 Dy gyyyz 109 -0.647868 1 Dy gxyyz
115 -0.624856 1 Dy gyzzz 116 -0.562203 1 Dy gzzzz
110 0.538442 1 Dy gxyzz 112 0.262343 1 Dy gyyyy
Vector 85 Occ=0.000000D+00 E= 1.751850D+00
MO Center= -1.2D-01, 7.3D-05, 3.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.855095 1 Dy pz 109 -2.576186 1 Dy gxyyz
111 -2.567432 1 Dy gxzzz 104 2.091956 1 Dy gxxxz
24 -1.349242 1 Dy py 89 -1.274603 1 Dy fyyz
91 -1.275814 1 Dy fzzz 99 -1.252938 1 Dy fyyz
101 -1.253334 1 Dy fzzz 108 1.225626 1 Dy gxyyy
Vector 86 Occ=0.000000D+00 E= 1.754190D+00
MO Center= -1.3D-01, 2.7D-04, 6.7D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.372412 1 Dy py 110 -2.763123 1 Dy gxyzz
108 -2.605896 1 Dy gxyyy 103 1.950268 1 Dy gxxxy
25 1.559563 1 Dy pz 88 -1.493000 1 Dy fyyy
90 -1.492562 1 Dy fyzz 98 -1.467088 1 Dy fyyy
100 -1.468339 1 Dy fyzz 111 -1.360439 1 Dy gxzzz
Vector 87 Occ=0.000000D+00 E= 1.784155D+00
MO Center= -5.8D-01, 9.4D-04, 1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.047061 1 Dy s 23 -11.847142 1 Dy px
50 -9.878306 1 Dy dxx 53 -8.181605 1 Dy dyy
55 -8.219667 1 Dy dzz 105 7.117374 1 Dy gxxyy
107 7.102361 1 Dy gxxzz 56 -5.533259 1 Dy dxx
114 5.539001 1 Dy gyyzz 59 -5.255001 1 Dy dyy
Vector 88 Occ=0.000000D+00 E= 1.807440D+00
MO Center= -3.6D-01, -4.9D-03, -1.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 12.066229 1 Dy py 25 5.097085 1 Dy pz
83 -5.094904 1 Dy fxxy 93 -5.118786 1 Dy fxxy
98 -5.047807 1 Dy fyyy 100 -5.047950 1 Dy fyzz
88 -4.994716 1 Dy fyyy 90 -4.997696 1 Dy fyzz
21 2.418555 1 Dy py 18 -2.312525 1 Dy py
Vector 89 Occ=0.000000D+00 E= 1.815548D+00
MO Center= -3.7D-01, 5.8D-03, -1.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.166837 1 Dy pz 24 -5.148023 1 Dy py
94 -5.167389 1 Dy fxxz 84 -5.100943 1 Dy fxxz
99 -5.097952 1 Dy fyyz 101 -5.098480 1 Dy fzzz
89 -5.019724 1 Dy fyyz 91 -5.027063 1 Dy fzzz
22 2.405400 1 Dy pz 19 -2.321326 1 Dy pz
Vector 90 Occ=0.000000D+00 E= 1.861553D+00
MO Center= 2.0D-01, -1.9D-03, 3.4D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 49.697747 1 Dy s 50 -20.658985 1 Dy dxx
53 -19.801968 1 Dy dyy 55 -19.807990 1 Dy dzz
114 13.807709 1 Dy gyyzz 59 -13.181331 1 Dy dyy
61 -13.179389 1 Dy dzz 56 -13.024086 1 Dy dxx
105 11.939269 1 Dy gxxyy 107 11.953099 1 Dy gxxzz
Vector 91 Occ=0.000000D+00 E= 2.113545D+00
MO Center= 3.9D-01, -2.1D-04, 1.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 32.427554 1 Dy s 50 -16.718041 1 Dy dxx
53 -12.393104 1 Dy dyy 55 -12.381018 1 Dy dzz
105 10.988163 1 Dy gxxyy 107 10.974638 1 Dy gxxzz
59 -8.557643 1 Dy dyy 61 -8.557697 1 Dy dzz
23 7.898934 1 Dy px 56 -7.784903 1 Dy dxx
Vector 92 Occ=0.000000D+00 E= 2.282106D+00
MO Center= 1.8D+00, -1.2D-04, -9.2D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.868751 2 Cl pz 135 1.709912 2 Cl pz
52 1.350304 1 Dy dxz 109 -1.351790 1 Dy gxyyz
111 -1.350936 1 Dy gxzzz 141 1.175907 2 Cl pz
137 0.886721 2 Cl py 84 0.814547 1 Dy fxxz
134 -0.811351 2 Cl py 25 -0.728140 1 Dy pz
Vector 93 Occ=0.000000D+00 E= 2.282512D+00
MO Center= 1.8D+00, -1.6D-05, -7.9D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.868948 2 Cl py 134 1.709893 2 Cl py
51 1.430881 1 Dy dxy 108 -1.408276 1 Dy gxyyy
110 -1.410145 1 Dy gxyzz 140 1.174613 2 Cl py
138 -0.886761 2 Cl pz 135 0.811296 2 Cl pz
83 0.794449 1 Dy fxxy 24 -0.700786 1 Dy py
Vector 94 Occ=0.000000D+00 E= 2.323630D+00
MO Center= 1.2D+00, -2.3D-04, 1.9D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.039629 1 Dy fxyz 146 1.186900 2 Cl dyz
87 -0.918011 1 Dy fxzz 96 -0.898378 1 Dy fxyz
85 0.885259 1 Dy fxyy 152 -0.733792 2 Cl dyz
66 -0.652047 1 Dy fxyz 145 0.527112 2 Cl dyy
147 -0.526235 2 Cl dzz 95 -0.405199 1 Dy fxyy
Vector 95 Occ=0.000000D+00 E= 2.327712D+00
MO Center= 1.3D+00, 2.9D-04, 1.5D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.657585 1 Dy fxyz 146 1.086889 2 Cl dyz
85 -0.931972 1 Dy fxyy 87 0.931913 1 Dy fxzz
96 -0.705252 1 Dy fxyz 152 -0.677146 2 Cl dyz
145 -0.613713 2 Cl dyy 147 0.613633 2 Cl dzz
66 -0.534434 1 Dy fxyz 95 0.395550 1 Dy fxyy
Vector 96 Occ=0.000000D+00 E= 2.393006D+00
MO Center= -3.9D-01, -2.1D-04, 3.2D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.107314 1 Dy fyyz 99 -1.640957 1 Dy fyyz
91 -0.983009 1 Dy fzzz 69 -0.957442 1 Dy fyyz
51 -0.611646 1 Dy dxy 79 -0.545729 1 Dy fyyz
101 0.541117 1 Dy fzzz 108 0.407727 1 Dy gxyyy
110 0.403556 1 Dy gxyzz 103 0.387991 1 Dy gxxxy
Vector 97 Occ=0.000000D+00 E= 2.394444D+00
MO Center= -4.0D-01, -5.4D-05, -1.4D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.058093 1 Dy fyzz 100 -1.641926 1 Dy fyzz
88 -1.054397 1 Dy fyyy 70 -0.946593 1 Dy fyzz
98 0.549944 1 Dy fyyy 80 -0.544767 1 Dy fyzz
89 0.454930 1 Dy fyyz 50 -0.328196 1 Dy dxx
68 0.324358 1 Dy fyyy 114 -0.235982 1 Dy gyyzz
Vector 98 Occ=0.000000D+00 E= 2.409202D+00
MO Center= 5.6D-01, 2.3D-04, -3.4D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.929413 1 Dy dxz 109 -3.998551 1 Dy gxyyz
111 -3.996971 1 Dy gxzzz 104 -3.691747 1 Dy gxxxz
51 -2.549914 1 Dy dxy 84 2.120600 1 Dy fxxz
108 1.719967 1 Dy gxyyy 110 1.716496 1 Dy gxyzz
103 1.588006 1 Dy gxxxy 46 -1.131052 1 Dy dxz
Vector 99 Occ=0.000000D+00 E= 2.410627D+00
MO Center= 5.5D-01, -8.8D-05, 4.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.186169 1 Dy dxy 108 -4.177982 1 Dy gxyyy
110 -4.178244 1 Dy gxyzz 103 -3.858014 1 Dy gxxxy
52 2.646773 1 Dy dxz 83 2.077596 1 Dy fxxy
109 -1.786948 1 Dy gxyyz 111 -1.787756 1 Dy gxzzz
104 -1.650373 1 Dy gxxxz 45 -1.173332 1 Dy dxy
Vector 100 Occ=0.000000D+00 E= 2.422196D+00
MO Center= -3.8D-01, -3.2D-04, 7.9D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 18.762845 1 Dy dyz 106 -12.795340 1 Dy gxxyz
113 -12.821131 1 Dy gyyyz 115 -12.820098 1 Dy gyzzz
53 7.809636 1 Dy dyy 55 -7.207264 1 Dy dzz
107 5.848840 1 Dy gxxzz 112 -5.457332 1 Dy gyyyy
116 4.802861 1 Dy gzzzz 105 -4.388711 1 Dy gxxyy
Vector 101 Occ=0.000000D+00 E= 2.430144D+00
MO Center= -3.9D-01, -8.2D-05, -4.9D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.085996 1 Dy dyz 106 -10.301165 1 Dy gxxyz
113 -10.312333 1 Dy gyyyz 115 -10.312567 1 Dy gyzzz
53 -9.440493 1 Dy dyy 55 9.360926 1 Dy dzz
107 -6.484488 1 Dy gxxzz 112 6.461901 1 Dy gyyyy
116 -6.389797 1 Dy gzzzz 105 6.347187 1 Dy gxxyy
Vector 102 Occ=0.000000D+00 E= 2.442897D+00
MO Center= 2.7D-01, -8.6D-05, -6.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.239833 1 Dy fxyz 54 2.198351 1 Dy dyz
106 -1.900814 1 Dy gxxyz 96 -1.884894 1 Dy fxyz
113 -1.422035 1 Dy gyyyz 115 -1.420968 1 Dy gyzzz
87 -1.411397 1 Dy fxzz 85 1.380009 1 Dy fxyy
53 1.065343 1 Dy dyy 66 -0.985269 1 Dy fxyz
Vector 103 Occ=0.000000D+00 E= 2.447346D+00
MO Center= 5.6D-01, -6.5D-04, 1.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 9.656224 1 Dy dxx 102 -5.806402 1 Dy gxxxx
9 -5.393315 1 Dy s 105 -5.058844 1 Dy gxxyy
122 4.647103 2 Cl s 114 3.984667 1 Dy gyyzz
107 -3.929177 1 Dy gxxzz 55 -3.128848 1 Dy dzz
116 2.552331 1 Dy gzzzz 26 -2.313415 1 Dy px
Vector 104 Occ=0.000000D+00 E= 2.453105D+00
MO Center= 1.7D-01, 1.7D-04, -2.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.892839 1 Dy fxyz 85 -1.677654 1 Dy fxyy
87 1.675432 1 Dy fxzz 96 -1.664335 1 Dy fxyz
54 1.603754 1 Dy dyz 106 -1.414625 1 Dy gxxyz
113 -1.031798 1 Dy gyyyz 115 -1.031750 1 Dy gyzzz
95 0.986789 1 Dy fxyy 53 -0.973466 1 Dy dyy
Vector 105 Occ=0.000000D+00 E= 2.482684D+00
MO Center= -2.6D-01, -4.7D-04, 5.5D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.715746 1 Dy dxy 103 -16.679330 1 Dy gxxxy
108 -16.747482 1 Dy gxyyy 110 -16.742989 1 Dy gxyzz
52 6.996103 1 Dy dxz 104 -4.722718 1 Dy gxxxz
109 -4.745957 1 Dy gxyyz 111 -4.739422 1 Dy gxzzz
45 -4.198994 1 Dy dxy 57 -1.344334 1 Dy dxy
Vector 106 Occ=0.000000D+00 E= 2.483216D+00
MO Center= -2.6D-01, 4.5D-04, -7.3D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.823320 1 Dy dxz 104 -16.742927 1 Dy gxxxz
109 -16.818536 1 Dy gxyyz 111 -16.811756 1 Dy gxzzz
51 -7.058064 1 Dy dxy 108 4.784013 1 Dy gxyyy
103 4.759166 1 Dy gxxxy 110 4.767185 1 Dy gxyzz
46 -4.226690 1 Dy dxz 58 -1.353565 1 Dy dxz
Vector 107 Occ=0.000000D+00 E= 2.527417D+00
MO Center= 4.0D-01, 3.6D-05, 6.6D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.596849 1 Dy dxx 9 -10.855258 1 Dy s
102 -10.197419 1 Dy gxxxx 114 6.818575 1 Dy gyyzz
105 -6.733858 1 Dy gxxyy 107 -6.255479 1 Dy gxxzz
116 3.646661 1 Dy gzzzz 122 -3.508444 2 Cl s
61 3.217624 1 Dy dzz 59 3.186892 1 Dy dyy
Vector 108 Occ=0.000000D+00 E= 2.640727D+00
MO Center= 7.8D-01, 5.9D-04, -4.3D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.250765 1 Dy dxz 109 -5.309204 1 Dy gxyyz
111 -5.307143 1 Dy gxzzz 51 -3.664641 1 Dy dxy
104 -3.679013 1 Dy gxxxz 108 2.685259 1 Dy gxyyy
110 2.679254 1 Dy gxyzz 94 1.987903 1 Dy fxxz
84 -1.946707 1 Dy fxxz 103 1.856374 1 Dy gxxxy
Vector 109 Occ=0.000000D+00 E= 2.641027D+00
MO Center= 7.8D-01, -3.1D-04, 3.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.054120 1 Dy dxy 108 -5.176581 1 Dy gxyyy
110 -5.177310 1 Dy gxyzz 52 3.602433 1 Dy dxz
103 -3.546899 1 Dy gxxxy 109 -2.641503 1 Dy gxyyz
111 -2.642789 1 Dy gxzzz 93 2.000748 1 Dy fxxy
83 -1.940021 1 Dy fxxy 104 -1.814489 1 Dy gxxxz
Vector 110 Occ=0.000000D+00 E= 2.780614D+00
MO Center= 6.9D-01, -1.3D-04, 5.0D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -9.057707 1 Dy dxx 9 8.669425 1 Dy s
102 4.930720 1 Dy gxxxx 105 4.777947 1 Dy gxxyy
107 4.711066 1 Dy gxxzz 23 2.817143 1 Dy px
85 -2.819272 1 Dy fxyy 87 -2.819792 1 Dy fxzz
59 -2.378977 1 Dy dyy 61 -2.382831 1 Dy dzz
Vector 111 Occ=0.000000D+00 E= 3.429459D+00
MO Center= 6.2D-01, 3.5D-05, -6.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 16.315125 1 Dy dxx 114 13.917995 1 Dy gyyzz
55 -10.470592 1 Dy dzz 53 -10.401525 1 Dy dyy
9 8.460896 1 Dy s 8 -8.212794 1 Dy s
102 -8.112451 1 Dy gxxxx 116 6.981640 1 Dy gzzzz
112 6.936037 1 Dy gyyyy 105 -4.346408 1 Dy gxxyy
Vector 112 Occ=0.000000D+00 E= 3.839590D+00
MO Center= -7.0D-01, 5.1D-04, 5.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 31.663963 1 Dy s 50 -27.770033 1 Dy dxx
105 23.473756 1 Dy gxxyy 107 23.491665 1 Dy gxxzz
53 -15.584874 1 Dy dyy 55 -15.615249 1 Dy dzz
114 15.480284 1 Dy gyyzz 102 14.812290 1 Dy gxxxx
59 -8.244364 1 Dy dyy 61 -8.243214 1 Dy dzz
Vector 113 Occ=0.000000D+00 E= 4.136402D+00
MO Center= -4.0D-01, -2.0D-03, -9.0D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.583986 1 Dy py 21 14.340352 1 Dy py
83 -12.422621 1 Dy fxxy 88 -12.440329 1 Dy fyyy
90 -12.437350 1 Dy fyzz 25 7.110798 1 Dy pz
22 6.540729 1 Dy pz 84 -5.666958 1 Dy fxxz
89 -5.682977 1 Dy fyyz 91 -5.672263 1 Dy fzzz
Vector 114 Occ=0.000000D+00 E= 4.139377D+00
MO Center= -4.0D-01, 1.7D-03, -3.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 15.593385 1 Dy pz 22 14.316808 1 Dy pz
84 -12.415674 1 Dy fxxz 89 -12.431923 1 Dy fyyz
91 -12.431996 1 Dy fzzz 24 -7.119844 1 Dy py
21 -6.539574 1 Dy py 83 5.670265 1 Dy fxxy
88 5.677645 1 Dy fyyy 90 5.676913 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 4.184793D+00
MO Center= 8.8D-02, -3.6D-04, 4.3D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.531899 1 Dy px 20 14.570142 1 Dy px
85 -13.369357 1 Dy fxyy 87 -13.364974 1 Dy fxzz
82 -13.115934 1 Dy fxxx 9 11.842044 1 Dy s
50 -10.268343 1 Dy dxx 105 7.195258 1 Dy gxxyy
107 7.192765 1 Dy gxxzz 92 -6.331594 1 Dy fxxx
Vector 116 Occ=0.000000D+00 E= 4.518282D+00
MO Center= 1.7D+00, -5.7D-06, 9.3D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.931612 2 Cl s 121 6.769243 2 Cl s
23 -6.096561 1 Dy px 20 -4.903193 1 Dy px
82 4.575350 1 Dy fxxx 85 4.423550 1 Dy fxyy
87 4.422237 1 Dy fxzz 148 -4.090032 2 Cl dxx
151 -3.987245 2 Cl dyy 153 -3.987320 2 Cl dzz
Vector 117 Occ=0.000000D+00 E= 7.208527D+00
MO Center= -4.0D-01, -1.5D-05, -6.2D-05, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.722167 1 Dy fyyz 89 -2.570794 1 Dy fyyz
69 -1.971138 1 Dy fyyz 81 -1.208424 1 Dy fzzz
91 0.879352 1 Dy fzzz 99 0.839617 1 Dy fyyz
71 0.644588 1 Dy fzzz 90 0.380654 1 Dy fyzz
80 -0.366998 1 Dy fyzz 101 -0.265470 1 Dy fzzz
Vector 118 Occ=0.000000D+00 E= 7.211583D+00
MO Center= -4.0D-01, 1.2D-04, -2.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.637191 1 Dy fyzz 90 -2.538072 1 Dy fyzz
70 -1.929241 1 Dy fyzz 78 -1.233913 1 Dy fyyy
76 -0.943339 1 Dy fxyz 88 0.869597 1 Dy fyyy
100 0.815792 1 Dy fyzz 86 0.662560 1 Dy fxyz
68 0.655641 1 Dy fyyy 66 0.499654 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.220670D+00
MO Center= -4.0D-01, -6.4D-05, 8.1D-05, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.494117 1 Dy fxyz 86 -3.154434 1 Dy fxyz
66 -2.382332 1 Dy fxyz 75 2.017200 1 Dy fxyy
77 -1.934691 1 Dy fxzz 85 -1.393337 1 Dy fxyy
87 1.380593 1 Dy fxzz 65 -1.065829 1 Dy fxyy
67 1.029044 1 Dy fxzz 96 1.024156 1 Dy fxyz
Vector 120 Occ=0.000000D+00 E= 7.245800D+00
MO Center= -4.0D-01, -2.9D-05, 2.9D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.017262 1 Dy fxyz 86 -2.815301 1 Dy fxyz
75 -2.279896 1 Dy fxyy 77 2.288684 1 Dy fxzz
66 -2.133744 1 Dy fxyz 85 1.602284 1 Dy fxyy
87 -1.599479 1 Dy fxzz 65 1.211518 1 Dy fxyy
67 -1.215005 1 Dy fxzz 96 0.913497 1 Dy fxyz
Vector 121 Occ=0.000000D+00 E= 7.279679D+00
MO Center= -4.2D-01, 6.3D-04, 1.2D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.452806 1 Dy fxxy 83 -2.595683 1 Dy fxxy
63 -1.821056 1 Dy fxxy 74 1.733246 1 Dy fxxz
84 -1.305813 1 Dy fxxz 93 0.959540 1 Dy fxxy
80 -0.920805 1 Dy fyzz 64 -0.914550 1 Dy fxxz
78 -0.874419 1 Dy fyyy 51 0.763130 1 Dy dxy
Vector 122 Occ=0.000000D+00 E= 7.281172D+00
MO Center= -4.2D-01, -1.7D-03, 2.6D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.448561 1 Dy fxxz 84 -2.579608 1 Dy fxxz
64 -1.819494 1 Dy fxxz 73 -1.742462 1 Dy fxxy
83 1.301018 1 Dy fxxy 94 0.959944 1 Dy fxxz
63 0.918978 1 Dy fxxy 79 -0.903384 1 Dy fyyz
81 -0.877096 1 Dy fzzz 52 0.778987 1 Dy dxz
Vector 123 Occ=0.000000D+00 E= 7.322490D+00
MO Center= -4.0D-01, 4.3D-04, 5.3D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.647470 1 Dy dyz 42 -3.116432 1 Dy dyz
106 -2.889867 1 Dy gxxyz 113 -2.890275 1 Dy gyyyz
115 -2.891918 1 Dy gyzzz 53 1.705671 1 Dy dyy
48 1.595628 1 Dy dyz 55 -1.584143 1 Dy dzz
36 1.535825 1 Dy dyz 41 -1.462695 1 Dy dyy
Vector 124 Occ=0.000000D+00 E= 7.343942D+00
MO Center= -4.0D-01, -2.7D-03, -2.6D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.243963 1 Dy dyz 42 -2.782377 1 Dy dyz
106 -2.571107 1 Dy gxxyz 113 -2.572291 1 Dy gyyyz
115 -2.572161 1 Dy gyzzz 55 1.822924 1 Dy dzz
53 -1.686929 1 Dy dyy 43 -1.545917 1 Dy dzz
41 1.463777 1 Dy dyy 116 -1.447251 1 Dy gzzzz
Vector 125 Occ=0.000000D+00 E= 7.348744D+00
MO Center= -4.8D-01, -8.2D-03, -9.2D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.776329 1 Dy dxz 40 -2.500253 1 Dy dxz
104 -2.237993 1 Dy gxxxz 109 -2.213328 1 Dy gxyyz
111 -2.214162 1 Dy gxzzz 75 1.592125 1 Dy fxyy
77 1.596959 1 Dy fxzz 114 -1.437184 1 Dy gyyzz
85 -1.326282 1 Dy fxyy 87 -1.329544 1 Dy fxzz
Vector 126 Occ=0.000000D+00 E= 7.351099D+00
MO Center= -4.0D-01, 4.6D-02, 1.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.318618 1 Dy dxy 39 -3.858814 1 Dy dxy
103 -3.470247 1 Dy gxxxy 108 -3.442133 1 Dy gxyyy
110 -3.443057 1 Dy gxyzz 45 2.012721 1 Dy dxy
33 1.900008 1 Dy dxy 52 1.034154 1 Dy dxz
55 -0.960699 1 Dy dzz 40 -0.915996 1 Dy dxz
Vector 127 Occ=0.000000D+00 E= 7.352139D+00
MO Center= -4.4D-01, -3.5D-02, 8.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.680622 1 Dy dxz 40 -3.277661 1 Dy dxz
104 -2.951902 1 Dy gxxxz 109 -2.933849 1 Dy gxyyz
111 -2.934290 1 Dy gxzzz 46 1.705898 1 Dy dxz
34 1.614709 1 Dy dxz 51 -1.527436 1 Dy dxy
39 1.361755 1 Dy dxy 103 1.225564 1 Dy gxxxy
Vector 128 Occ=0.000000D+00 E= 7.501286D+00
MO Center= -3.8D-01, -4.9D-05, 2.7D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.805074 1 Dy s 9 -11.347227 1 Dy s
105 -9.307724 1 Dy gxxyy 107 -9.291646 1 Dy gxxzz
114 -9.023553 1 Dy gyyzz 50 6.794777 1 Dy dxx
53 6.634066 1 Dy dyy 55 6.613977 1 Dy dzz
6 -5.823428 1 Dy s 7 -5.186928 1 Dy s
Vector 129 Occ=0.000000D+00 E= 7.592717D+00
MO Center= -2.6D-01, -2.0D-04, -6.4D-04, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 7.827317 1 Dy dxx 105 -7.258409 1 Dy gxxyy
107 -7.276972 1 Dy gxxzz 9 -6.972232 1 Dy s
8 5.253437 1 Dy s 114 -5.164016 1 Dy gyyzz
55 4.077954 1 Dy dzz 53 4.053775 1 Dy dyy
44 -3.981173 1 Dy dxx 102 -3.963439 1 Dy gxxxx
Vector 130 Occ=0.000000D+00 E= 8.506957D+00
MO Center= -6.1D-01, 7.4D-04, 1.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.157104 1 Dy s 9 -16.425618 1 Dy s
105 -15.188621 1 Dy gxxyy 107 -15.192464 1 Dy gxxzz
6 -14.389424 1 Dy s 114 -13.847621 1 Dy gyyzz
50 12.088937 1 Dy dxx 53 9.897885 1 Dy dyy
55 9.903402 1 Dy dzz 20 8.392605 1 Dy px
Vector 131 Occ=0.000000D+00 E= 8.677952D+00
MO Center= -4.0D-01, -3.6D-03, -3.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 26.944421 1 Dy pz 21 25.966715 1 Dy py
84 -14.653264 1 Dy fxxz 89 -14.679019 1 Dy fyyz
91 -14.666120 1 Dy fzzz 83 -14.119573 1 Dy fxxy
88 -14.137537 1 Dy fyyy 90 -14.132065 1 Dy fyzz
19 -10.151671 1 Dy pz 25 10.075464 1 Dy pz
Vector 132 Occ=0.000000D+00 E= 8.678584D+00
MO Center= -4.0D-01, 3.2D-03, -3.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 26.955535 1 Dy py 22 -25.971751 1 Dy pz
83 -14.659460 1 Dy fxxy 88 -14.674088 1 Dy fyyy
90 -14.676564 1 Dy fyzz 84 14.126416 1 Dy fxxz
89 14.134549 1 Dy fyyz 91 14.141834 1 Dy fzzz
18 -10.154827 1 Dy py 24 10.078606 1 Dy py
Vector 133 Occ=0.000000D+00 E= 8.764315D+00
MO Center= -1.9D-01, -4.6D-04, 5.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.966326 1 Dy px 82 -20.524530 1 Dy fxxx
85 -20.594724 1 Dy fxyy 87 -20.591420 1 Dy fxzz
23 14.963152 1 Dy px 17 -14.105284 1 Dy px
9 7.003355 1 Dy s 50 -5.646255 1 Dy dxx
105 5.462122 1 Dy gxxyy 107 5.462256 1 Dy gxxzz
Vector 134 Occ=0.000000D+00 E= 1.430875D+01
MO Center= 1.9D+00, -9.9D-08, 2.7D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.967295 2 Cl s 122 4.526920 2 Cl s
119 -3.141785 2 Cl s 142 -2.590952 2 Cl dxx
145 -2.587269 2 Cl dyy 147 -2.587259 2 Cl dzz
151 -1.903835 2 Cl dyy 153 -1.903842 2 Cl dzz
148 -1.887669 2 Cl dxx 120 1.370039 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.760575D+01
MO Center= -4.0D-01, 1.0D-03, 5.9D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 32.969480 1 Dy py 22 18.898510 1 Dy pz
83 -15.637260 1 Dy fxxy 88 -15.639678 1 Dy fyyy
90 -15.640093 1 Dy fyzz 73 -12.144919 1 Dy fxxy
78 -12.144486 1 Dy fyyy 80 -12.143979 1 Dy fyzz
84 -8.963607 1 Dy fxxz 89 -8.964023 1 Dy fyyz
Vector 136 Occ=0.000000D+00 E= 1.761064D+01
MO Center= -4.0D-01, -1.3D-03, 2.3D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.870657 1 Dy pz 21 -18.923875 1 Dy py
84 -15.590996 1 Dy fxxz 89 -15.594306 1 Dy fyyz
91 -15.594293 1 Dy fzzz 74 -12.111614 1 Dy fxxz
79 -12.110044 1 Dy fyyz 81 -12.110079 1 Dy fzzz
83 8.975708 1 Dy fxxy 88 8.977382 1 Dy fyyy
Vector 137 Occ=0.000000D+00 E= 1.767104D+01
MO Center= -4.4D-01, 3.3D-04, -3.1D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.482290 1 Dy px 82 -18.472365 1 Dy fxxx
85 -18.470175 1 Dy fxyy 87 -18.470744 1 Dy fxzz
72 -14.043526 1 Dy fxxx 75 -14.045145 1 Dy fxyy
77 -14.044529 1 Dy fxzz 23 10.036717 1 Dy px
14 4.502951 1 Dy px 17 3.841255 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.870505D+01
MO Center= -3.8D-01, -5.7D-05, 2.3D-04, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.238781 1 Dy s 8 -22.494585 1 Dy s
5 -21.328513 1 Dy s 9 15.200451 1 Dy s
105 13.660120 1 Dy gxxyy 107 13.661490 1 Dy gxxzz
114 12.581746 1 Dy gyyzz 38 -10.375920 1 Dy dxx
50 -10.424273 1 Dy dxx 41 -10.266795 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.586473D+01
MO Center= 1.9D+00, -7.6D-07, 1.6D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.110663 2 Cl pz 125 3.081879 2 Cl pz
135 -2.195975 2 Cl pz 127 -1.483342 2 Cl py
124 -1.469616 2 Cl py 138 1.155415 2 Cl pz
134 1.047166 2 Cl py 141 -0.559673 2 Cl pz
137 -0.550967 2 Cl py 132 0.275192 2 Cl pz
Vector 140 Occ=0.000000D+00 E= 2.586491D+01
MO Center= 1.9D+00, -2.8D-08, 1.7D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.110663 2 Cl py 124 3.081881 2 Cl py
134 -2.195972 2 Cl py 128 1.483342 2 Cl pz
125 1.469617 2 Cl pz 137 1.155400 2 Cl py
135 -1.047166 2 Cl pz 140 -0.559656 2 Cl py
138 0.550962 2 Cl pz 131 0.275185 2 Cl py
Vector 141 Occ=0.000000D+00 E= 2.715409D+01
MO Center= 1.9D+00, 7.4D-07, -9.8D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.605738 1 Dy s 123 3.569855 2 Cl px
126 3.560804 2 Cl px 50 3.168948 1 Dy dxx
133 -2.786575 2 Cl px 53 -2.162444 1 Dy dyy
55 -2.162650 1 Dy dzz 114 2.087650 1 Dy gyyzz
136 2.032780 2 Cl px 20 -1.888035 1 Dy px
Vector 142 Occ=0.000000D+00 E= 4.841858D+01
MO Center= -4.0D-01, 5.7D-05, 3.0D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 21.997132 1 Dy py 18 16.787401 1 Dy py
73 -14.709279 1 Dy fxxy 78 -14.708512 1 Dy fyyy
80 -14.708431 1 Dy fyzz 22 11.288386 1 Dy pz
83 -10.230360 1 Dy fxxy 88 -10.232353 1 Dy fyyy
90 -10.232408 1 Dy fyzz 19 8.614789 1 Dy pz
Vector 143 Occ=0.000000D+00 E= 4.842741D+01
MO Center= -4.0D-01, -8.9D-05, 1.7D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 21.957609 1 Dy pz 19 16.758443 1 Dy pz
74 -14.683438 1 Dy fxxz 79 -14.682593 1 Dy fyyz
81 -14.682625 1 Dy fzzz 21 -11.294765 1 Dy py
84 -10.212219 1 Dy fxxz 89 -10.214269 1 Dy fyyz
91 -10.214254 1 Dy fzzz 18 -8.620460 1 Dy py
Vector 144 Occ=0.000000D+00 E= 4.851025D+01
MO Center= -4.0D-01, 2.8D-05, -2.0D-04, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.212022 1 Dy px 17 18.723019 1 Dy px
72 -16.640317 1 Dy fxxx 75 -16.638820 1 Dy fxyy
77 -16.638719 1 Dy fxzz 82 -11.874780 1 Dy fxxx
85 -11.881100 1 Dy fxyy 87 -11.881173 1 Dy fxzz
62 -9.626478 1 Dy fxxx 65 -9.626774 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.211725D+01
MO Center= -4.2D-01, 1.3D-06, -1.5D-06, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.409912 1 Dy s 32 -33.364769 1 Dy dxx
35 -33.381936 1 Dy dyy 37 -33.381939 1 Dy dzz
4 -22.355602 1 Dy s 8 -20.546940 1 Dy s
38 -15.942416 1 Dy dxx 41 -15.849208 1 Dy dyy
43 -15.849210 1 Dy dzz 9 14.850612 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.225761D+02
MO Center= -4.0D-01, -2.2D-05, -2.3D-04, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -15.190762 1 Dy pz 14 14.642290 1 Dy px
64 -12.585137 1 Dy fxxz 69 -12.585105 1 Dy fyyz
71 -12.585116 1 Dy fzzz 62 12.128679 1 Dy fxxx
65 12.128670 1 Dy fxyy 67 12.128660 1 Dy fxzz
19 7.397790 1 Dy pz 17 -7.134673 1 Dy px
Vector 147 Occ=0.000000D+00 E= 1.225789D+02
MO Center= -4.0D-01, 9.0D-05, 9.3D-06, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.608199 1 Dy py 63 17.073374 1 Dy fxxy
68 17.073305 1 Dy fyyy 70 17.073310 1 Dy fyzz
18 -10.036152 1 Dy py 73 5.996602 1 Dy fxxy
78 5.996735 1 Dy fyyy 80 5.996733 1 Dy fyzz
14 4.239342 1 Dy px 62 3.511561 1 Dy fxxx
Vector 148 Occ=0.000000D+00 E= 1.225838D+02
MO Center= -4.0D-01, -7.0D-05, 2.3D-04, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.654917 1 Dy px 16 14.556909 1 Dy pz
62 12.139057 1 Dy fxxx 65 12.139040 1 Dy fxyy
67 12.139062 1 Dy fxzz 64 12.059936 1 Dy fxxz
69 12.059874 1 Dy fyyz 71 12.059876 1 Dy fzzz
17 -7.140412 1 Dy px 19 -7.088671 1 Dy pz
Vector 149 Occ=0.000000D+00 E= 1.239912D+02
MO Center= -4.1D-01, 2.6D-06, -4.6D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.469412 1 Dy s 4 -48.841927 1 Dy s
32 -48.119541 1 Dy dxx 35 -48.132985 1 Dy dyy
37 -48.132999 1 Dy dzz 3 35.015074 1 Dy s
5 20.034907 1 Dy s 8 -17.983767 1 Dy s
2 -17.503499 1 Dy s 38 -16.503623 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.210928D+02
MO Center= 1.9D+00, 5.7D-09, -1.0D-08, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978757 2 Cl s 119 -1.764853 2 Cl s
117 -1.555225 2 Cl s 121 1.114499 2 Cl s
122 1.018892 2 Cl s 120 0.786535 2 Cl s
142 -0.614240 2 Cl dxx 145 -0.613679 2 Cl dyy
147 -0.613679 2 Cl dzz 148 -0.423691 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.769173D+02
MO Center= -4.0D-01, 1.5D-07, -3.4D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.285718 1 Dy s 4 -27.562359 1 Dy s
3 27.420879 1 Dy s 32 -20.938606 1 Dy dxx
35 -20.942582 1 Dy dyy 37 -20.942579 1 Dy dzz
2 -14.209082 1 Dy s 5 13.870012 1 Dy s
38 -5.934647 1 Dy dxx 41 -5.912551 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.093567D+02
MO Center= -4.0D-01, 7.4D-09, -2.2D-08, r^2= 9.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.357635 1 Dy s 3 20.165158 1 Dy s
4 -15.598962 1 Dy s 2 -13.077329 1 Dy s
32 -9.765672 1 Dy dxx 35 -9.766698 1 Dy dyy
37 -9.766697 1 Dy dzz 5 8.519376 1 Dy s
7 -2.481681 1 Dy s 38 -2.232521 1 Dy dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.015491D+02
MO Center= 1.9D+00, -2.8D-09, 3.9D-09, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653933 2 Cl s 117 0.411633 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.482442D+01
MO Center= -4.0D-01, -5.8D-06, 7.1D-06, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.066352 1 Dy s 5 -0.975679 1 Dy s
3 -0.568703 1 Dy s 6 -0.406772 1 Dy s
2 0.116197 1 Dy s 1 -0.040577 1 Dy s
Vector 3 Occ=1.000000D+00 E=-1.055878D+01
MO Center= -4.0D-01, 1.4D-05, -2.2D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.618822 1 Dy py 16 0.345444 1 Dy pz
12 0.270585 1 Dy py 13 0.151059 1 Dy pz
14 -0.086590 1 Dy px 21 -0.044746 1 Dy py
11 -0.037867 1 Dy px 22 -0.025036 1 Dy pz
Vector 4 Occ=1.000000D+00 E=-1.055320D+01
MO Center= -4.0D-01, -1.7D-05, 3.7D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.566617 1 Dy pz 15 -0.351989 1 Dy py
14 -0.254659 1 Dy px 13 0.247656 1 Dy pz
12 -0.153842 1 Dy py 11 -0.111352 1 Dy px
22 -0.041150 1 Dy pz 21 0.025507 1 Dy py
Vector 5 Occ=1.000000D+00 E=-1.054533D+01
MO Center= -4.0D-01, 4.3D-06, -1.9D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.661705 1 Dy px 11 0.289066 1 Dy px
16 0.263525 1 Dy pz 13 0.115080 1 Dy pz
15 -0.054536 1 Dy py 20 -0.048445 1 Dy px
Vector 6 Occ=1.000000D+00 E=-9.466052D+00
MO Center= 1.9D+00, -7.5D-07, 3.9D-07, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612497 2 Cl s 119 0.500629 2 Cl s
118 -0.327254 2 Cl s 117 -0.121763 2 Cl s
Vector 7 Occ=1.000000D+00 E=-7.224569D+00
MO Center= 1.9D+00, 1.4D-06, -5.8D-07, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.233628 2 Cl px 126 0.333541 2 Cl px
133 0.052559 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.223386D+00
MO Center= 1.9D+00, -6.9D-07, -9.5D-08, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.229204 2 Cl py 127 0.332298 2 Cl py
125 0.105271 2 Cl pz 134 0.052415 2 Cl py
128 0.028458 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.223379D+00
MO Center= 1.9D+00, -3.4D-09, 1.2D-07, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.229213 2 Cl pz 128 0.332300 2 Cl pz
124 -0.105257 2 Cl py 135 0.052420 2 Cl pz
127 -0.028455 2 Cl py
Vector 10 Occ=1.000000D+00 E=-5.457022D+00
MO Center= -4.0D-01, -9.1D-06, 6.4D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.712590 1 Dy dyz 33 0.649436 1 Dy dxy
34 0.413026 1 Dy dxz 37 -0.393367 1 Dy dzz
35 0.382274 1 Dy dyy 42 -0.266660 1 Dy dyz
39 0.242873 1 Dy dxy 40 0.154473 1 Dy dxz
43 -0.147121 1 Dy dzz 41 0.143046 1 Dy dyy
Vector 11 Occ=1.000000D+00 E=-5.441146D+00
MO Center= -4.0D-01, -3.1D-05, 6.9D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.944792 1 Dy dxy 34 -0.823756 1 Dy dxz
39 0.354422 1 Dy dxy 36 0.338613 1 Dy dyz
40 -0.308828 1 Dy dxz 42 0.127065 1 Dy dyz
45 0.079549 1 Dy dxy 46 -0.069832 1 Dy dxz
32 -0.064251 1 Dy dxx 37 0.051444 1 Dy dzz
Vector 12 Occ=1.000000D+00 E=-5.440236D+00
MO Center= -4.0D-01, 1.1D-06, 2.7D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.876841 1 Dy dxz 33 0.613252 1 Dy dxy
36 0.385415 1 Dy dyz 35 -0.344690 1 Dy dyy
40 0.328978 1 Dy dxz 37 0.283716 1 Dy dzz
39 0.230306 1 Dy dxy 42 0.144756 1 Dy dyz
41 -0.129328 1 Dy dyy 43 0.106646 1 Dy dzz
Vector 13 Occ=1.000000D+00 E=-5.420746D+00
MO Center= -4.0D-01, 2.4D-05, -7.7D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.880960 1 Dy dyz 37 -0.541626 1 Dy dzz
42 0.332915 1 Dy dyz 32 0.306810 1 Dy dxx
35 0.235614 1 Dy dyy 43 -0.204412 1 Dy dzz
34 0.162259 1 Dy dxz 38 0.115847 1 Dy dxx
41 0.089276 1 Dy dyy 33 -0.080258 1 Dy dxy
Vector 14 Occ=1.000000D+00 E=-5.415814D+00
MO Center= -4.0D-01, 2.6D-05, -8.0D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.681307 1 Dy dxx 35 -0.494967 1 Dy dyy
36 -0.387578 1 Dy dyz 38 0.258326 1 Dy dxx
34 -0.235164 1 Dy dxz 41 -0.186957 1 Dy dyy
37 -0.184977 1 Dy dzz 42 -0.146911 1 Dy dyz
40 -0.089128 1 Dy dxz 43 -0.069464 1 Dy dzz
Vector 15 Occ=1.000000D+00 E=-2.012211D+00
MO Center= -4.0D-01, 4.6D-05, -6.3D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.732398 1 Dy s 4 -0.438274 1 Dy s
8 -0.410522 1 Dy s 9 -0.340564 1 Dy s
44 -0.193520 1 Dy dxx 49 -0.192794 1 Dy dzz
47 -0.188949 1 Dy dyy 1 0.176588 1 Dy s
50 0.163360 1 Dy dxx 7 -0.146718 1 Dy s
Vector 16 Occ=1.000000D+00 E=-1.110056D+00
MO Center= -3.2D-01, 2.5D-04, -7.5D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.660954 1 Dy px 23 0.452374 1 Dy px
14 0.441531 1 Dy px 17 0.212310 1 Dy px
22 -0.198427 1 Dy pz 11 0.152266 1 Dy px
16 -0.135993 1 Dy pz 25 -0.128610 1 Dy pz
121 0.106958 2 Cl s 19 -0.068084 1 Dy pz
Vector 17 Occ=1.000000D+00 E=-1.106779D+00
MO Center= -3.9D-01, -1.1D-03, 2.0D-03, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.606833 1 Dy pz 16 0.416521 1 Dy pz
25 0.395438 1 Dy pz 21 -0.270859 1 Dy py
19 0.207664 1 Dy pz 20 0.205584 1 Dy px
15 -0.185915 1 Dy py 24 -0.176429 1 Dy py
13 0.143499 1 Dy pz 23 0.141321 1 Dy px
Vector 18 Occ=1.000000D+00 E=-1.092469D+00
MO Center= -4.0D-01, 8.7D-04, -1.2D-03, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.647447 1 Dy py 15 0.440524 1 Dy py
24 0.410296 1 Dy py 22 0.281976 1 Dy pz
18 0.219816 1 Dy py 16 0.191790 1 Dy pz
25 0.178594 1 Dy pz 12 0.151776 1 Dy py
19 0.095707 1 Dy pz 13 0.066084 1 Dy pz
Vector 19 Occ=1.000000D+00 E=-8.086573D-01
MO Center= 1.8D+00, 5.7D-05, -2.5D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.703789 2 Cl s 120 -0.399144 2 Cl s
122 0.323244 2 Cl s 119 -0.221310 2 Cl s
20 -0.167213 1 Dy px 50 0.123821 1 Dy dxx
14 -0.113295 1 Dy px 118 0.108222 2 Cl s
23 -0.101151 1 Dy px 148 0.066486 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-4.187312D-01
MO Center= -3.7D-02, 1.8D-03, -4.6D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.252769 1 Dy s 70 0.599605 1 Dy fyzz
50 -0.561743 1 Dy dxx 1 -0.541892 1 Dy s
3 0.451005 1 Dy s 107 0.431589 1 Dy gxxzz
55 -0.426628 1 Dy dzz 105 0.425804 1 Dy gxxyy
53 -0.405462 1 Dy dyy 2 -0.387058 1 Dy s
Vector 21 Occ=1.000000D+00 E=-3.865408D-01
MO Center= -4.0D-01, 6.3D-04, 9.8D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.737403 1 Dy fxyz 65 -1.001890 1 Dy fxyy
67 0.988484 1 Dy fxzz 76 0.808826 1 Dy fxyz
86 0.557162 1 Dy fxyz 75 -0.466262 1 Dy fxyy
77 0.460298 1 Dy fxzz 85 -0.321149 1 Dy fxyy
87 0.317057 1 Dy fxzz 96 0.222995 1 Dy fxyz
Vector 22 Occ=1.000000D+00 E=-3.695128D-01
MO Center= 1.3D+00, -2.7D-03, 5.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.468033 2 Cl px 6 0.427651 1 Dy s
70 0.369618 1 Dy fyzz 67 -0.352141 1 Dy fxzz
65 -0.319791 1 Dy fxyy 123 0.299267 2 Cl px
55 -0.288950 1 Dy dzz 139 -0.285302 2 Cl px
9 0.276900 1 Dy s 53 -0.277488 1 Dy dyy
Vector 23 Occ=1.000000D+00 E=-3.537854D-01
MO Center= 1.8D+00, -5.0D-03, 7.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.486776 2 Cl pz 52 0.332074 1 Dy dxz
141 0.323594 2 Cl pz 125 -0.299196 2 Cl pz
137 -0.235858 2 Cl py 135 0.221448 2 Cl pz
51 -0.160237 1 Dy dxy 140 -0.156779 2 Cl py
124 0.144987 2 Cl py 109 -0.123731 1 Dy gxyyz
Vector 24 Occ=1.000000D+00 E=-3.533849D-01
MO Center= 1.8D+00, 5.8D-04, -1.1D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.490271 2 Cl py 140 0.326259 2 Cl py
51 0.314864 1 Dy dxy 124 -0.301576 2 Cl py
138 0.237334 2 Cl pz 134 0.223382 2 Cl py
141 0.157951 2 Cl pz 52 0.153114 1 Dy dxz
125 -0.145973 2 Cl pz 108 -0.119209 1 Dy gxyyy
Vector 25 Occ=0.000000D+00 E=-1.488912D-01
MO Center= -4.0D-01, 1.6D-02, -3.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.054455 1 Dy fyzz 6 -0.722340 1 Dy s
64 0.517055 1 Dy fxxz 80 0.513383 1 Dy fyzz
55 0.447371 1 Dy dzz 53 0.374674 1 Dy dyy
90 0.372584 1 Dy fyzz 114 -0.324807 1 Dy gyyzz
1 0.319226 1 Dy s 68 -0.284645 1 Dy fyyy
Vector 26 Occ=0.000000D+00 E=-1.363554D-01
MO Center= -4.0D-01, 2.9D-04, 1.2D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.898550 1 Dy fxyy 67 0.710016 1 Dy fxzz
70 0.623713 1 Dy fyzz 62 -0.534973 1 Dy fxxx
75 0.437317 1 Dy fxyy 77 0.345678 1 Dy fxzz
6 0.341645 1 Dy s 85 0.316611 1 Dy fxyy
64 0.308649 1 Dy fxxz 80 0.302143 1 Dy fyzz
Vector 27 Occ=0.000000D+00 E=-1.346091D-01
MO Center= -4.0D-01, -2.9D-03, 3.0D-04, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.327658 1 Dy fyyz 63 -0.852969 1 Dy fxxy
79 0.644965 1 Dy fyyz 89 0.466957 1 Dy fyyz
73 -0.414630 1 Dy fxxy 71 -0.375190 1 Dy fzzz
83 -0.301601 1 Dy fxxy 68 0.257732 1 Dy fyyy
99 0.247632 1 Dy fyyz 64 -0.201097 1 Dy fxxz
Vector 28 Occ=0.000000D+00 E=-1.156993D-01
MO Center= -4.0D-01, -1.8D-03, 6.5D-03, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.406389 1 Dy fxyz 64 0.741860 1 Dy fxxz
76 0.688780 1 Dy fxyz 67 -0.679511 1 Dy fxzz
65 0.624795 1 Dy fxyy 86 0.503918 1 Dy fxyz
69 -0.478710 1 Dy fyyz 63 -0.443328 1 Dy fxxy
70 -0.379407 1 Dy fyzz 74 0.361577 1 Dy fxxz
Vector 29 Occ=0.000000D+00 E=-1.031938D-01
MO Center= -4.0D-01, 2.8D-03, -5.5D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.981847 1 Dy fxxz 63 0.898413 1 Dy fxxy
70 -0.634032 1 Dy fyzz 74 0.480848 1 Dy fxxz
71 -0.476002 1 Dy fzzz 69 0.445130 1 Dy fyyz
73 0.440098 1 Dy fxxy 66 -0.413987 1 Dy fxyz
84 0.356330 1 Dy fxxz 83 0.324605 1 Dy fxxy
Vector 30 Occ=0.000000D+00 E=-9.660922D-02
MO Center= -4.1D-01, -9.3D-04, -8.7D-03, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.198449 1 Dy fxyz 63 0.859530 1 Dy fxxy
64 -0.699495 1 Dy fxxz 69 0.609313 1 Dy fyyz
67 -0.599842 1 Dy fxzz 76 0.590184 1 Dy fxyz
86 0.435198 1 Dy fxyz 73 0.421832 1 Dy fxxy
65 0.398729 1 Dy fxyy 74 -0.343302 1 Dy fxxz
Vector 31 Occ=0.000000D+00 E=-4.550815D-02
MO Center= -3.8D-01, 1.0D-02, 1.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.161361 1 Dy dyz 60 0.571594 1 Dy dyz
53 -0.464215 1 Dy dyy 55 0.452803 1 Dy dzz
36 -0.283923 1 Dy dyz 113 -0.252533 1 Dy gyyyz
115 -0.248865 1 Dy gyzzz 106 -0.228612 1 Dy gxxyz
61 0.225016 1 Dy dzz 59 -0.222582 1 Dy dyy
Vector 32 Occ=0.000000D+00 E=-4.284209D-02
MO Center= -2.9D-01, -2.0D-02, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.775201 1 Dy dyz 55 -0.587561 1 Dy dzz
53 0.495851 1 Dy dyy 50 0.435779 1 Dy dxx
6 -0.388333 1 Dy s 60 0.382394 1 Dy dyz
59 0.266391 1 Dy dyy 61 -0.261965 1 Dy dzz
105 -0.259505 1 Dy gxxyy 37 0.249910 1 Dy dzz
Vector 33 Occ=0.000000D+00 E=-4.118633D-02
MO Center= -4.1D-01, -9.6D-03, 9.0D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.510496 1 Dy dxz 51 -0.685076 1 Dy dxy
58 0.646440 1 Dy dxz 104 -0.386878 1 Dy gxxxz
109 -0.385807 1 Dy gxyyz 111 -0.382801 1 Dy gxzzz
34 -0.324779 1 Dy dxz 57 -0.294199 1 Dy dxy
141 -0.203798 2 Cl pz 46 0.200101 1 Dy dxz
Vector 34 Occ=0.000000D+00 E=-3.438276D-02
MO Center= -1.2D-02, 4.7D-02, 1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.855690 1 Dy s 6 0.716174 1 Dy s
50 -0.593190 1 Dy dxx 8 -0.405906 1 Dy s
54 0.406021 1 Dy dyz 1 -0.292608 1 Dy s
3 0.285146 1 Dy s 4 -0.274839 1 Dy s
35 -0.251894 1 Dy dyy 107 0.251074 1 Dy gxxzz
Vector 35 Occ=0.000000D+00 E=-3.387912D-02
MO Center= -4.7D-01, -3.7D-02, -3.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.444652 1 Dy dxy 57 0.666399 1 Dy dxy
52 0.650076 1 Dy dxz 108 -0.370466 1 Dy gxyyy
110 -0.357132 1 Dy gxyzz 103 -0.352359 1 Dy gxxxy
33 -0.319587 1 Dy dxy 58 0.299341 1 Dy dxz
45 0.207273 1 Dy dxy 30 -0.202164 1 Dy py
Vector 36 Occ=0.000000D+00 E=-1.333964D-02
MO Center= -1.8D+00, -3.0D-03, 1.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -0.624586 1 Dy dxx 29 0.619331 1 Dy px
10 -0.534578 1 Dy s 6 -0.350078 1 Dy s
8 0.313199 1 Dy s 53 0.279729 1 Dy dyy
20 -0.218796 1 Dy px 122 0.212681 2 Cl s
23 -0.206398 1 Dy px 56 -0.188697 1 Dy dxx
Vector 37 Occ=0.000000D+00 E= 8.042134D-03
MO Center= -2.7D-01, -4.8D-03, 4.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.021227 1 Dy py 24 -0.273756 1 Dy py
57 0.274482 1 Dy dxy 51 0.257480 1 Dy dxy
21 -0.237595 1 Dy py 140 -0.184789 2 Cl py
137 -0.143157 2 Cl py 100 0.137510 1 Dy fyzz
93 0.132560 1 Dy fxxy 98 0.130634 1 Dy fyyy
Vector 38 Occ=0.000000D+00 E= 8.788838D-03
MO Center= -3.1D-01, 6.0D-03, -8.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.023413 1 Dy pz 25 -0.295234 1 Dy pz
22 -0.249173 1 Dy pz 58 0.241647 1 Dy dxz
52 0.207078 1 Dy dxz 141 -0.173937 2 Cl pz
101 0.151527 1 Dy fzzz 99 0.148160 1 Dy fyyz
94 0.144445 1 Dy fxxz 138 -0.139834 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.234301D-02
MO Center= 2.3D+00, 3.2D-03, -5.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.141855 1 Dy px 130 1.118867 2 Cl px
10 1.096100 1 Dy s 129 -0.938077 2 Cl s
9 -0.864710 1 Dy s 56 0.607839 1 Dy dxx
50 0.485207 1 Dy dxx 122 -0.350974 2 Cl s
55 0.338626 1 Dy dzz 53 0.313675 1 Dy dyy
Vector 40 Occ=0.000000D+00 E= 8.100057D-02
MO Center= 2.2D+00, -1.7D-02, -4.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.798884 2 Cl py 30 -0.680245 1 Dy py
140 -0.602029 2 Cl py 132 0.475303 2 Cl pz
27 -0.337721 1 Dy py 57 -0.241214 1 Dy dxy
51 0.192007 1 Dy dxy 31 -0.182357 1 Dy pz
103 -0.164122 1 Dy gxxxy 141 -0.159179 2 Cl pz
Vector 41 Occ=0.000000D+00 E= 8.132781D-02
MO Center= 2.1D+00, -2.4D-02, 9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.753528 2 Cl pz 31 -0.654552 1 Dy pz
10 -0.632182 1 Dy s 141 -0.585534 2 Cl pz
9 0.541938 1 Dy s 129 0.461809 2 Cl s
131 -0.445885 2 Cl py 28 -0.339901 1 Dy pz
122 -0.295548 2 Cl s 58 -0.239100 1 Dy dxz
Vector 42 Occ=0.000000D+00 E= 8.250761D-02
MO Center= 1.3D-01, 4.1D-02, -9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.691853 1 Dy s 9 -2.261721 1 Dy s
129 -2.042547 2 Cl s 122 1.257250 2 Cl s
29 0.758157 1 Dy px 55 0.688336 1 Dy dzz
53 0.684391 1 Dy dyy 114 -0.652571 1 Dy gyyzz
6 -0.631070 1 Dy s 105 -0.516502 1 Dy gxxyy
Vector 43 Occ=0.000000D+00 E= 1.036149D-01
MO Center= -1.7D-01, 2.5D-03, -4.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.734759 1 Dy px 9 1.557047 1 Dy s
129 -1.564708 2 Cl s 130 -1.002515 2 Cl px
139 0.828642 2 Cl px 53 -0.636707 1 Dy dyy
55 -0.627007 1 Dy dzz 26 -0.567583 1 Dy px
114 0.414799 1 Dy gyyzz 56 0.410507 1 Dy dxx
Vector 44 Occ=0.000000D+00 E= 1.282867D-01
MO Center= 1.1D+00, -6.2D-04, 1.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.790165 2 Cl s 130 -2.815749 2 Cl px
29 -2.386240 1 Dy px 122 -2.249648 2 Cl s
10 -1.924471 1 Dy s 9 -1.707817 1 Dy s
26 -1.150306 1 Dy px 56 -1.050169 1 Dy dxx
59 -0.648133 1 Dy dyy 61 -0.633080 1 Dy dzz
Vector 45 Occ=0.000000D+00 E= 1.522740D-01
MO Center= -6.7D-01, -2.1D-03, 3.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.044418 1 Dy pz 31 -1.376709 1 Dy pz
27 -1.106749 1 Dy py 30 0.743051 1 Dy py
25 0.734406 1 Dy pz 99 -0.652862 1 Dy fyyz
101 -0.652147 1 Dy fzzz 94 -0.629586 1 Dy fxxz
84 -0.530312 1 Dy fxxz 89 -0.520981 1 Dy fyyz
Vector 46 Occ=0.000000D+00 E= 1.546789D-01
MO Center= -6.6D-01, -4.4D-04, -2.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.082507 1 Dy py 30 -1.370271 1 Dy py
28 1.119689 1 Dy pz 24 0.762497 1 Dy py
31 -0.738895 1 Dy pz 98 -0.688558 1 Dy fyyy
100 -0.680980 1 Dy fyzz 93 -0.650022 1 Dy fxxy
83 -0.545699 1 Dy fxxy 88 -0.531966 1 Dy fyyy
Vector 47 Occ=0.000000D+00 E= 2.389809D-01
MO Center= 6.2D-01, 9.5D-04, -1.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.852409 1 Dy s 26 3.465212 1 Dy px
129 -1.741647 2 Cl s 139 1.583653 2 Cl px
122 -1.344488 2 Cl s 55 -1.274153 1 Dy dzz
53 -1.205246 1 Dy dyy 50 1.006678 1 Dy dxx
114 0.965792 1 Dy gyyzz 92 -0.742064 1 Dy fxxx
Vector 48 Occ=0.000000D+00 E= 2.620901D-01
MO Center= -2.9D-01, -1.1D-04, 9.0D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.866509 1 Dy dyz 106 -2.394038 1 Dy gxxyz
113 -2.381492 1 Dy gyyyz 115 -2.377236 1 Dy gyzzz
60 -1.725699 1 Dy dyz 55 1.660937 1 Dy dzz
53 -1.625790 1 Dy dyy 105 0.807124 1 Dy gxxyy
107 -0.808212 1 Dy gxxzz 116 -0.808869 1 Dy gzzzz
Vector 49 Occ=0.000000D+00 E= 2.650323D-01
MO Center= -2.9D-01, -6.0D-04, -8.5D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.321359 1 Dy dyz 53 2.503783 1 Dy dyy
55 -2.379711 1 Dy dzz 106 -1.639250 1 Dy gxxyz
113 -1.633270 1 Dy gyyyz 115 -1.611425 1 Dy gyzzz
112 -1.220824 1 Dy gyyyy 105 -1.208301 1 Dy gxxyy
107 1.199663 1 Dy gxxzz 60 -1.166039 1 Dy dyz
Vector 50 Occ=0.000000D+00 E= 3.049538D-01
MO Center= -4.1D-01, -1.2D-03, 3.5D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.832590 1 Dy dxy 103 -2.839573 1 Dy gxxxy
108 -2.833365 1 Dy gxyyy 110 -2.825185 1 Dy gxyzz
57 -2.670858 1 Dy dxy 52 1.140928 1 Dy dxz
45 -0.795543 1 Dy dxy 109 -0.574080 1 Dy gxyyz
104 -0.555319 1 Dy gxxxz 111 -0.550012 1 Dy gxzzz
Vector 51 Occ=0.000000D+00 E= 3.055295D-01
MO Center= -4.1D-01, -9.3D-05, 4.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.756820 1 Dy dxz 104 -2.803573 1 Dy gxxxz
109 -2.792336 1 Dy gxyyz 111 -2.784892 1 Dy gxzzz
58 -2.669039 1 Dy dxz 51 -1.088005 1 Dy dxy
46 -0.781953 1 Dy dxz 141 0.541044 2 Cl pz
103 0.529982 1 Dy gxxxy 108 0.524619 1 Dy gxyyy
Vector 52 Occ=0.000000D+00 E= 3.539925D-01
MO Center= -2.6D-01, 1.1D-03, -2.8D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.356215 2 Cl s 26 -4.243630 1 Dy px
56 -4.224424 1 Dy dxx 53 -2.483687 1 Dy dyy
55 -2.448997 1 Dy dzz 122 2.376180 2 Cl s
114 2.053046 1 Dy gyyzz 130 -1.957337 2 Cl px
10 -1.938336 1 Dy s 29 -1.882148 1 Dy px
Vector 53 Occ=0.000000D+00 E= 3.932779D-01
MO Center= 1.9D+00, -6.9D-05, 2.0D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.619320 1 Dy s 59 -3.727206 1 Dy dyy
61 -3.717224 1 Dy dzz 122 -2.961317 2 Cl s
139 2.696080 2 Cl px 50 -2.605176 1 Dy dxx
56 -2.082006 1 Dy dxx 55 -1.774114 1 Dy dzz
53 -1.707948 1 Dy dyy 130 -1.655093 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.287861D-01
MO Center= 1.9D+00, 4.8D-03, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.462262 1 Dy dxz 141 -1.422253 2 Cl pz
132 1.198260 2 Cl pz 94 0.947535 1 Dy fxxz
109 -0.891503 1 Dy gxyyz 111 -0.891845 1 Dy gxzzz
150 -0.832680 2 Cl dxz 104 -0.744364 1 Dy gxxxz
51 -0.713539 1 Dy dxy 140 0.698648 2 Cl py
Vector 55 Occ=0.000000D+00 E= 4.294330D-01
MO Center= 1.9D+00, 6.5D-04, -1.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -1.455718 2 Cl py 51 1.443985 1 Dy dxy
131 1.214005 2 Cl py 93 0.937121 1 Dy fxxy
108 -0.879311 1 Dy gxyyy 110 -0.881341 1 Dy gxyzz
149 -0.820222 2 Cl dxy 103 -0.736219 1 Dy gxxxy
52 0.710722 1 Dy dxz 141 -0.711934 2 Cl pz
Vector 56 Occ=0.000000D+00 E= 4.371808D-01
MO Center= 1.6D+00, 6.2D-04, 2.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.937630 2 Cl dyz 54 0.784546 1 Dy dyz
96 0.594318 1 Dy fxyz 151 -0.546845 2 Cl dyy
153 0.548913 2 Cl dzz 53 -0.464836 1 Dy dyy
55 0.467047 1 Dy dzz 113 -0.428718 1 Dy gyyyz
115 -0.428693 1 Dy gyzzz 60 -0.362945 1 Dy dyz
Vector 57 Occ=0.000000D+00 E= 4.386897D-01
MO Center= 1.6D+00, 4.0D-04, -2.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.100746 2 Cl dyz 54 0.931844 1 Dy dyz
96 0.641701 1 Dy fxyz 113 -0.508897 1 Dy gyyyz
115 -0.508231 1 Dy gyzzz 153 -0.481452 2 Cl dzz
151 0.460399 2 Cl dyy 60 -0.427665 1 Dy dyz
53 0.422003 1 Dy dyy 55 -0.387835 1 Dy dzz
Vector 58 Occ=0.000000D+00 E= 4.569528D-01
MO Center= -1.1D-01, -6.5D-03, 1.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.581829 1 Dy s 56 -4.951664 1 Dy dxx
61 -3.641962 1 Dy dzz 59 -3.622701 1 Dy dyy
129 3.187050 2 Cl s 139 -1.916030 2 Cl px
26 -1.748115 1 Dy px 8 -1.695588 1 Dy s
50 -1.172648 1 Dy dxx 29 -0.977390 1 Dy px
Vector 59 Occ=0.000000D+00 E= 4.900150D-01
MO Center= 1.4D+00, 2.5D-03, -6.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.667582 2 Cl pz 132 -0.911633 2 Cl pz
140 -0.805822 2 Cl py 94 0.783289 1 Dy fxxz
150 -0.765160 2 Cl dxz 138 -0.752581 2 Cl pz
28 -0.702439 1 Dy pz 131 0.440432 2 Cl py
93 -0.380810 1 Dy fxxy 31 0.376406 1 Dy pz
Vector 60 Occ=0.000000D+00 E= 4.914321D-01
MO Center= 1.4D+00, 4.7D-04, -6.7D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.647147 2 Cl py 131 -0.894830 2 Cl py
93 0.826605 1 Dy fxxy 141 0.797596 2 Cl pz
149 -0.787875 2 Cl dxy 27 -0.761056 1 Dy py
137 -0.740279 2 Cl py 132 -0.433364 2 Cl pz
94 0.397782 1 Dy fxxz 30 0.388487 1 Dy py
Vector 61 Occ=0.000000D+00 E= 5.119663D-01
MO Center= 1.4D+00, -3.7D-03, 8.2D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.961480 2 Cl s 121 -3.671607 2 Cl s
129 -3.528094 2 Cl s 148 -2.567480 2 Cl dxx
9 2.361064 1 Dy s 151 -2.000659 2 Cl dyy
153 -1.994959 2 Cl dzz 10 1.281248 1 Dy s
56 -1.194391 1 Dy dxx 23 0.899024 1 Dy px
Vector 62 Occ=0.000000D+00 E= 6.639177D-01
MO Center= -4.4D-01, 1.3D-03, -2.6D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.070433 1 Dy pz 101 -3.151878 1 Dy fzzz
99 -3.062410 1 Dy fyyz 28 2.922726 1 Dy pz
94 -2.924901 1 Dy fxxz 84 -2.152620 1 Dy fxxz
89 -2.142429 1 Dy fyyz 91 -2.131820 1 Dy fzzz
22 2.020540 1 Dy pz 24 -1.995477 1 Dy py
Vector 63 Occ=0.000000D+00 E= 6.691994D-01
MO Center= 3.9D-01, 1.6D-02, 3.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.367993 1 Dy s 122 -9.237666 2 Cl s
26 4.787664 1 Dy px 121 3.469610 2 Cl s
59 -2.952269 1 Dy dyy 61 -2.955038 1 Dy dzz
53 -2.906316 1 Dy dyy 55 -2.900038 1 Dy dzz
23 2.846091 1 Dy px 139 2.541878 2 Cl px
Vector 64 Occ=0.000000D+00 E= 6.698128D-01
MO Center= -4.2D-01, -1.4D-02, -6.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.081372 1 Dy py 100 -3.207142 1 Dy fyzz
98 -3.068355 1 Dy fyyy 93 -2.937047 1 Dy fxxy
27 2.857339 1 Dy py 83 -2.148297 1 Dy fxxy
88 -2.137294 1 Dy fyyy 90 -2.119183 1 Dy fyzz
21 2.010303 1 Dy py 25 2.014760 1 Dy pz
Vector 65 Occ=0.000000D+00 E= 7.164648D-01
MO Center= -4.0D-01, -3.5D-03, 2.0D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.148303 1 Dy fyzz 98 -1.044157 1 Dy fyyy
99 0.697757 1 Dy fyyz 70 -0.575977 1 Dy fyzz
9 0.497261 1 Dy s 25 -0.467722 1 Dy pz
90 -0.461929 1 Dy fyzz 94 0.383992 1 Dy fxxz
24 0.346416 1 Dy py 28 -0.289300 1 Dy pz
Vector 66 Occ=0.000000D+00 E= 7.202308D-01
MO Center= -4.0D-01, 2.8D-03, -4.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.586076 1 Dy fyyz 69 -0.568555 1 Dy fyyz
24 -0.542867 1 Dy py 101 -0.545020 1 Dy fzzz
96 0.508865 1 Dy fxyz 98 0.502505 1 Dy fyyy
93 0.397412 1 Dy fxxy 27 -0.342437 1 Dy py
25 -0.334122 1 Dy pz 97 0.324537 1 Dy fxzz
Vector 67 Occ=0.000000D+00 E= 7.214522D-01
MO Center= -2.5D-01, -1.5D-03, 6.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.566721 1 Dy fxyz 95 -1.414607 1 Dy fxyy
97 1.395759 1 Dy fxzz 66 -0.557574 1 Dy fxyz
99 -0.514381 1 Dy fyyz 152 -0.315306 2 Cl dyz
65 0.303101 1 Dy fxyy 67 -0.303692 1 Dy fxzz
86 -0.248512 1 Dy fxyz 151 0.174927 2 Cl dyy
Vector 68 Occ=0.000000D+00 E= 7.384978D-01
MO Center= -2.5D-01, 4.0D-04, -1.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.894951 1 Dy fxyz 97 -1.503253 1 Dy fxzz
95 1.124999 1 Dy fxyy 9 -1.018809 1 Dy s
66 -0.710375 1 Dy fxyz 56 0.398636 1 Dy dxx
55 0.356949 1 Dy dzz 86 -0.354182 1 Dy fxyz
67 0.339184 1 Dy fxzz 152 -0.336875 2 Cl dyz
Vector 69 Occ=0.000000D+00 E= 8.272540D-01
MO Center= 6.0D-01, -7.3D-04, 1.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 17.980104 1 Dy s 56 -6.478240 1 Dy dxx
59 -5.410925 1 Dy dyy 61 -5.417072 1 Dy dzz
53 -5.353183 1 Dy dyy 55 -5.322510 1 Dy dzz
23 -3.995214 1 Dy px 95 3.972262 1 Dy fxyy
97 3.812012 1 Dy fxzz 50 -3.742347 1 Dy dxx
Vector 70 Occ=0.000000D+00 E= 8.889876D-01
MO Center= -5.7D-02, 8.5D-05, -8.2D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.358082 1 Dy fxxz 52 2.152348 1 Dy dxz
109 -1.469419 1 Dy gxyyz 111 -1.471116 1 Dy gxzzz
104 -1.109813 1 Dy gxxxz 93 1.048518 1 Dy fxxy
51 -0.956607 1 Dy dxy 150 -0.904523 2 Cl dxz
58 -0.862975 1 Dy dxz 9 -0.692183 1 Dy s
Vector 71 Occ=0.000000D+00 E= 8.967458D-01
MO Center= -7.3D-02, 4.0D-04, -6.4D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -2.314568 1 Dy fxxy 51 2.189966 1 Dy dxy
108 -1.490793 1 Dy gxyyy 110 -1.495431 1 Dy gxyzz
103 -1.136490 1 Dy gxxxy 94 -1.029331 1 Dy fxxz
52 0.974537 1 Dy dxz 149 -0.891654 2 Cl dxy
57 -0.857594 1 Dy dxy 111 -0.667351 1 Dy gxzzz
Vector 72 Occ=0.000000D+00 E= 1.030067D+00
MO Center= -3.6D-01, -2.2D-04, 3.3D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.620969 1 Dy s 122 -6.378457 2 Cl s
50 -5.060638 1 Dy dxx 59 -3.833135 1 Dy dyy
61 -3.840435 1 Dy dzz 26 2.717931 1 Dy px
129 -2.458701 2 Cl s 105 2.335983 1 Dy gxxyy
102 2.291207 1 Dy gxxxx 107 2.302650 1 Dy gxxzz
Vector 73 Occ=0.000000D+00 E= 1.133700D+00
MO Center= -4.9D-01, 4.0D-04, -8.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 74.316368 1 Dy s 53 -23.220003 1 Dy dyy
55 -23.299166 1 Dy dzz 56 -21.146984 1 Dy dxx
59 -20.684063 1 Dy dyy 61 -20.677397 1 Dy dzz
50 -19.971903 1 Dy dxx 114 13.023006 1 Dy gyyzz
107 11.198089 1 Dy gxxzz 105 11.138496 1 Dy gxxyy
Vector 74 Occ=0.000000D+00 E= 1.303536D+00
MO Center= -4.0D-01, -7.0D-05, 5.3D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 18.316678 1 Dy dyz 106 -11.087019 1 Dy gxxyz
113 -11.112517 1 Dy gyyyz 115 -11.115802 1 Dy gyzzz
53 -7.772469 1 Dy dyy 55 7.688689 1 Dy dzz
48 -5.274358 1 Dy dyz 105 4.697783 1 Dy gxxyy
112 4.709059 1 Dy gyyyy 107 -4.664677 1 Dy gxxzz
Vector 75 Occ=0.000000D+00 E= 1.307602D+00
MO Center= -4.0D-01, -2.3D-04, -2.5D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.504530 1 Dy dyz 113 -9.421510 1 Dy gyyyz
106 -9.366885 1 Dy gxxyz 115 -9.409995 1 Dy gyzzz
55 -9.215096 1 Dy dzz 53 9.115177 1 Dy dyy
116 5.599447 1 Dy gzzzz 105 -5.529687 1 Dy gxxyy
107 5.549009 1 Dy gxxzz 112 -5.528773 1 Dy gyyyy
Vector 76 Occ=0.000000D+00 E= 1.408394D+00
MO Center= -3.1D-01, -4.8D-04, 8.8D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 22.488133 1 Dy dxz 104 -13.833739 1 Dy gxxxz
109 -13.267616 1 Dy gxyyz 111 -13.248972 1 Dy gxzzz
51 -10.531778 1 Dy dxy 46 -6.478204 1 Dy dxz
103 6.478967 1 Dy gxxxy 108 6.228214 1 Dy gxyyy
110 6.145292 1 Dy gxyzz 45 3.033492 1 Dy dxy
Vector 77 Occ=0.000000D+00 E= 1.411003D+00
MO Center= -3.1D-01, 9.5D-05, -1.7D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.532708 1 Dy dxy 103 -13.847253 1 Dy gxxxy
108 -13.297699 1 Dy gxyyy 110 -13.287517 1 Dy gxyzz
52 10.544999 1 Dy dxz 45 -6.484565 1 Dy dxy
104 -6.480117 1 Dy gxxxz 109 -6.238731 1 Dy gxyyz
111 -6.215689 1 Dy gxzzz 46 -3.035124 1 Dy dxz
Vector 78 Occ=0.000000D+00 E= 1.540115D+00
MO Center= -6.7D-02, 6.6D-04, -1.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.061721 1 Dy s 53 -12.609689 1 Dy dyy
55 -12.446716 1 Dy dzz 114 11.868336 1 Dy gyyzz
112 5.997970 1 Dy gyyyy 116 5.882522 1 Dy gzzzz
122 -5.009741 2 Cl s 56 -4.634666 1 Dy dxx
102 -4.375983 1 Dy gxxxx 50 4.303880 1 Dy dxx
Vector 79 Occ=0.000000D+00 E= 1.683946D+00
MO Center= 1.3D+00, -2.5D-04, 2.3D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.141066 2 Cl s 9 -9.325584 1 Dy s
50 6.412644 1 Dy dxx 148 -3.790900 2 Cl dxx
151 -3.748841 2 Cl dyy 153 -3.752411 2 Cl dzz
102 -3.233475 1 Dy gxxxx 59 2.580115 1 Dy dyy
61 2.581116 1 Dy dzz 105 -2.317469 1 Dy gxxyy
Vector 80 Occ=0.000000D+00 E= 1.720499D+00
MO Center= -3.6D-01, -1.1D-03, 7.8D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.145246 1 Dy gxxyz 105 -2.139987 1 Dy gxxyy
107 2.100432 1 Dy gxxzz 114 1.987097 1 Dy gyyzz
113 -0.748715 1 Dy gyyyz 116 -0.677141 1 Dy gzzzz
115 -0.618411 1 Dy gyzzz 110 -0.526598 1 Dy gxyzz
109 0.372038 1 Dy gxyyz 146 -0.140429 2 Cl dyz
Vector 81 Occ=0.000000D+00 E= 1.723585D+00
MO Center= -3.9D-01, 1.2D-03, 2.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.133504 1 Dy gxyzz 108 -1.622517 1 Dy gxyyy
106 -1.089990 1 Dy gxxyz 107 0.830176 1 Dy gxxzz
105 -0.814041 1 Dy gxxyy 115 0.752103 1 Dy gyzzz
111 -0.538903 1 Dy gxzzz 122 -0.466647 2 Cl s
113 -0.432136 1 Dy gyyyz 52 0.411024 1 Dy dxz
Vector 82 Occ=0.000000D+00 E= 1.723681D+00
MO Center= -3.8D-01, -5.7D-03, -2.4D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.509954 1 Dy gxyyz 106 -2.351326 1 Dy gxxyz
110 -2.063728 1 Dy gxyzz 111 -1.707748 1 Dy gxzzz
115 1.510234 1 Dy gyzzz 105 -0.975120 1 Dy gxxyy
107 0.954178 1 Dy gxxzz 113 -0.769055 1 Dy gyyyz
122 -0.738038 2 Cl s 114 -0.648778 1 Dy gyyzz
Vector 83 Occ=0.000000D+00 E= 1.724134D+00
MO Center= -3.7D-01, 4.7D-03, 7.0D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.784214 1 Dy gxyyz 106 2.547911 1 Dy gxxyz
115 -1.780400 1 Dy gyzzz 111 -1.653885 1 Dy gxzzz
105 1.312918 1 Dy gxxyy 107 -1.281371 1 Dy gxxzz
110 1.272365 1 Dy gxyzz 113 1.000278 1 Dy gyyyz
122 0.900167 2 Cl s 108 -0.635236 1 Dy gxyyy
Vector 84 Occ=0.000000D+00 E= 1.732599D+00
MO Center= -3.9D-01, -2.3D-05, 1.5D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.920618 1 Dy gyyzz 106 -2.060897 1 Dy gxxyz
107 -1.268184 1 Dy gxxzz 105 1.199377 1 Dy gxxyy
112 -0.764489 1 Dy gyyyy 116 -0.550631 1 Dy gzzzz
115 0.503617 1 Dy gyzzz 109 0.255406 1 Dy gxyyz
54 0.224248 1 Dy dyz 55 0.146621 1 Dy dzz
Vector 85 Occ=0.000000D+00 E= 1.734652D+00
MO Center= -3.7D-01, 9.3D-05, -6.3D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.386758 1 Dy gxxyz 113 -2.591928 1 Dy gyyyz
115 1.901656 1 Dy gyzzz 105 1.615605 1 Dy gxxyy
107 -1.353469 1 Dy gxxzz 9 0.708927 1 Dy s
122 0.696720 2 Cl s 53 -0.596436 1 Dy dyy
116 0.424709 1 Dy gzzzz 55 -0.326990 1 Dy dzz
Vector 86 Occ=0.000000D+00 E= 1.763779D+00
MO Center= -1.0D-01, -4.3D-04, 7.0D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.864266 1 Dy gxyyz 111 2.623137 1 Dy gxzzz
25 -2.203640 1 Dy pz 104 -2.042910 1 Dy gxxxz
108 -1.382960 1 Dy gxyyy 52 -1.258953 1 Dy dxz
89 1.004476 1 Dy fyyz 91 1.005732 1 Dy fzzz
24 0.979818 1 Dy py 99 0.980836 1 Dy fyyz
Vector 87 Occ=0.000000D+00 E= 1.774978D+00
MO Center= -1.0D-01, 5.2D-04, -2.2D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.589880 1 Dy gxyyy 24 -2.310815 1 Dy py
110 2.239784 1 Dy gxyzz 103 -2.190611 1 Dy gxxxy
109 1.876756 1 Dy gxyyz 88 1.052087 1 Dy fyyy
90 1.051227 1 Dy fyzz 25 -1.017118 1 Dy pz
98 1.021507 1 Dy fyyy 100 1.021898 1 Dy fyzz
Vector 88 Occ=0.000000D+00 E= 1.811361D+00
MO Center= -4.5D-01, 1.0D-03, 2.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.508493 1 Dy s 23 -11.979676 1 Dy px
50 -7.297709 1 Dy dxx 105 5.726600 1 Dy gxxyy
53 -5.656474 1 Dy dyy 55 -5.682334 1 Dy dzz
107 5.660341 1 Dy gxxzz 95 5.193536 1 Dy fxyy
97 5.202288 1 Dy fxzz 85 5.161039 1 Dy fxyy
Vector 89 Occ=0.000000D+00 E= 1.842665D+00
MO Center= -3.8D-01, -4.8D-04, 9.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.259811 1 Dy pz 24 -5.587565 1 Dy py
94 -5.174401 1 Dy fxxz 84 -5.147253 1 Dy fxxz
89 -5.105569 1 Dy fyyz 91 -5.098958 1 Dy fzzz
99 -5.101637 1 Dy fyyz 101 -5.109390 1 Dy fzzz
22 2.442884 1 Dy pz 93 2.358292 1 Dy fxxy
Vector 90 Occ=0.000000D+00 E= 1.853154D+00
MO Center= -3.8D-01, -6.8D-04, -1.2D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 12.248120 1 Dy py 25 5.582618 1 Dy pz
83 -5.152202 1 Dy fxxy 93 -5.172044 1 Dy fxxy
88 -5.117503 1 Dy fyyy 90 -5.109904 1 Dy fyzz
98 -5.088059 1 Dy fyyy 100 -5.094882 1 Dy fyzz
21 2.482626 1 Dy py 84 -2.347678 1 Dy fxxz
Vector 91 Occ=0.000000D+00 E= 1.888461D+00
MO Center= -4.7D-04, 6.1D-05, -1.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 49.455582 1 Dy s 50 -20.808918 1 Dy dxx
53 -20.135782 1 Dy dyy 55 -20.196789 1 Dy dzz
114 14.331303 1 Dy gyyzz 59 -13.111360 1 Dy dyy
61 -13.108208 1 Dy dzz 56 -12.998125 1 Dy dxx
107 12.500050 1 Dy gxxzz 105 12.314509 1 Dy gxxyy
Vector 92 Occ=0.000000D+00 E= 2.149484D+00
MO Center= 4.3D-01, 5.6D-04, -1.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.520608 1 Dy s 50 -18.263622 1 Dy dxx
55 -13.163895 1 Dy dzz 53 -12.990181 1 Dy dyy
107 11.894670 1 Dy gxxzz 105 11.781578 1 Dy gxxyy
59 -9.123459 1 Dy dyy 61 -9.115247 1 Dy dzz
56 -8.310773 1 Dy dxx 114 8.169948 1 Dy gyyzz
Vector 93 Occ=0.000000D+00 E= 2.285406D+00
MO Center= 1.9D+00, 7.7D-04, -5.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.898334 2 Cl pz 135 1.733117 2 Cl pz
109 -1.268359 1 Dy gxyyz 111 -1.264436 1 Dy gxzzz
52 1.189828 1 Dy dxz 141 1.182219 2 Cl pz
137 0.860011 2 Cl py 134 -0.785157 2 Cl py
25 -0.779999 1 Dy pz 125 -0.674760 2 Cl pz
Vector 94 Occ=0.000000D+00 E= 2.286355D+00
MO Center= 1.9D+00, -4.6D-04, 2.6D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.896516 2 Cl py 134 1.730753 2 Cl py
108 -1.201069 1 Dy gxyyy 110 -1.194290 1 Dy gxyzz
140 1.180764 2 Cl py 51 1.077593 1 Dy dxy
138 -0.859224 2 Cl pz 24 -0.813073 1 Dy py
135 0.784129 2 Cl pz 124 -0.673667 2 Cl py
Vector 95 Occ=0.000000D+00 E= 2.335582D+00
MO Center= 1.5D+00, -4.2D-04, -6.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.292557 1 Dy fxyz 146 1.131544 2 Cl dyz
85 -0.748350 1 Dy fxyy 87 0.750082 1 Dy fxzz
152 -0.715674 2 Cl dyz 145 -0.659500 2 Cl dyy
147 0.659294 2 Cl dzz 96 -0.492884 1 Dy fxyz
66 -0.428970 1 Dy fxyz 151 0.417545 2 Cl dyy
Vector 96 Occ=0.000000D+00 E= 2.341348D+00
MO Center= 1.7D+00, -3.0D-04, 1.5D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.363365 2 Cl dyz 86 1.187761 1 Dy fxyz
152 -0.871392 2 Cl dyz 145 0.588465 2 Cl dyy
147 -0.583192 2 Cl dzz 87 -0.536693 1 Dy fxzz
106 0.520791 1 Dy gxxyz 85 0.477038 1 Dy fxyy
66 -0.414114 1 Dy fxyz 96 -0.386979 1 Dy fxyz
Vector 97 Occ=0.000000D+00 E= 2.451238D+00
MO Center= 7.9D-01, -5.1D-03, 8.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.767791 1 Dy dxz 109 -4.003778 1 Dy gxyyz
111 -4.000670 1 Dy gxzzz 104 -3.336856 1 Dy gxxxz
51 -2.578703 1 Dy dxy 108 1.791221 1 Dy gxyyy
110 1.782708 1 Dy gxyzz 84 1.716622 1 Dy fxxz
103 1.491638 1 Dy gxxxy 144 -1.256562 2 Cl dxz
Vector 98 Occ=0.000000D+00 E= 2.457612D+00
MO Center= 9.3D-01, -1.1D-04, -2.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.779712 1 Dy dxy 108 -4.035937 1 Dy gxyyy
110 -4.032291 1 Dy gxyzz 103 -3.275224 1 Dy gxxxy
52 2.610088 1 Dy dxz 109 -1.830722 1 Dy gxyyz
111 -1.819139 1 Dy gxzzz 83 1.781069 1 Dy fxxy
104 -1.479385 1 Dy gxxxz 143 -1.333895 2 Cl dxy
Vector 99 Occ=0.000000D+00 E= 2.475468D+00
MO Center= -3.9D-01, -3.7D-03, -3.6D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.388310 1 Dy dyz 106 -11.883654 1 Dy gxxyz
113 -11.912942 1 Dy gyyyz 115 -11.914026 1 Dy gyzzz
53 -8.088037 1 Dy dyy 55 7.910381 1 Dy dzz
107 -5.677639 1 Dy gxxzz 112 5.572946 1 Dy gyyyy
116 -5.388473 1 Dy gzzzz 105 5.248613 1 Dy gxxyy
Vector 100 Occ=0.000000D+00 E= 2.478136D+00
MO Center= 1.5D-01, 2.7D-02, -3.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 4.856872 1 Dy dxx 105 -4.802923 1 Dy gxxyy
55 -4.632500 1 Dy dzz 54 4.067034 1 Dy dyz
116 3.358059 1 Dy gzzzz 122 2.966158 2 Cl s
102 -2.887522 1 Dy gxxxx 113 -2.797708 1 Dy gyyyz
115 -2.782333 1 Dy gyzzz 106 -2.766767 1 Dy gxxyz
Vector 101 Occ=0.000000D+00 E= 2.480932D+00
MO Center= -3.8D-01, -2.3D-02, 1.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.025710 1 Dy dyz 106 -10.331731 1 Dy gxxyz
113 -10.305099 1 Dy gyyyz 115 -10.264086 1 Dy gyzzz
53 7.621613 1 Dy dyy 55 -7.558451 1 Dy dzz
105 -5.788024 1 Dy gxxyy 116 5.342533 1 Dy gzzzz
112 -5.065364 1 Dy gyyyy 107 4.558176 1 Dy gxxzz
Vector 102 Occ=0.000000D+00 E= 2.483492D+00
MO Center= 4.4D-02, 2.1D-03, 1.9D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -2.970388 1 Dy fxyz 53 2.704230 1 Dy dyy
107 2.661955 1 Dy gxxzz 50 -1.929807 1 Dy dxx
112 -1.873402 1 Dy gyyyy 55 -1.684354 1 Dy dzz
87 -1.669699 1 Dy fxzz 96 1.664843 1 Dy fxyz
85 1.573497 1 Dy fxyy 122 -1.533425 2 Cl s
Vector 103 Occ=0.000000D+00 E= 2.484589D+00
MO Center= 4.6D-01, 3.6D-03, 6.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.179054 1 Dy dxx 54 -4.026001 1 Dy dyz
122 3.888019 2 Cl s 107 -3.815157 1 Dy gxxzz
102 -3.080224 1 Dy gxxxx 9 -2.957450 1 Dy s
53 -2.872848 1 Dy dyy 106 2.795777 1 Dy gxxyz
113 2.754604 1 Dy gyyyz 115 2.745561 1 Dy gyzzz
Vector 104 Occ=0.000000D+00 E= 2.487786D+00
MO Center= -3.9D-01, 4.0D-04, 1.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.039035 1 Dy fyyz 99 -1.628561 1 Dy fyyz
91 -1.062592 1 Dy fzzz 69 -0.992489 1 Dy fyyz
79 -0.637679 1 Dy fyyz 90 -0.528956 1 Dy fyzz
101 0.508600 1 Dy fzzz 86 -0.394853 1 Dy fxyz
50 0.344388 1 Dy dxx 71 0.328374 1 Dy fzzz
Vector 105 Occ=0.000000D+00 E= 2.513908D+00
MO Center= -2.9D-01, 3.2D-04, -6.9D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 23.101988 1 Dy dxz 104 -15.638225 1 Dy gxxxz
109 -15.685521 1 Dy gxyyz 111 -15.672714 1 Dy gxzzz
51 -10.359721 1 Dy dxy 103 7.012174 1 Dy gxxxy
108 7.040193 1 Dy gxyyy 110 6.999715 1 Dy gxyzz
46 -3.819645 1 Dy dxz 45 1.712677 1 Dy dxy
Vector 106 Occ=0.000000D+00 E= 2.519138D+00
MO Center= -1.6D-01, -7.3D-03, -4.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.655064 1 Dy fxyz 96 -2.001869 1 Dy fxyz
51 1.781782 1 Dy dxy 87 -1.698134 1 Dy fxzz
85 1.492835 1 Dy fxyy 52 1.271918 1 Dy dxz
108 -1.218556 1 Dy gxyyy 110 -1.216673 1 Dy gxyzz
103 -1.175618 1 Dy gxxxy 66 -1.165949 1 Dy fxyz
Vector 107 Occ=0.000000D+00 E= 2.519445D+00
MO Center= -2.9D-01, 7.0D-03, 2.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.037308 1 Dy dxy 103 -15.586041 1 Dy gxxxy
108 -15.646871 1 Dy gxyyy 110 -15.635586 1 Dy gxyzz
52 10.283035 1 Dy dxz 109 -7.009207 1 Dy gxyyz
104 -6.953271 1 Dy gxxxz 111 -6.975177 1 Dy gxzzz
45 -3.809029 1 Dy dxy 46 -1.701751 1 Dy dxz
Vector 108 Occ=0.000000D+00 E= 2.563216D+00
MO Center= 3.9D-02, -2.1D-04, 1.3D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 18.735953 1 Dy dxx 9 -11.042455 1 Dy s
102 -10.972831 1 Dy gxxxx 107 -7.440782 1 Dy gxxzz
114 7.357553 1 Dy gyyzz 105 -6.852162 1 Dy gxxyy
112 3.980968 1 Dy gyyyy 53 -3.571891 1 Dy dyy
116 3.376261 1 Dy gzzzz 59 3.263192 1 Dy dyy
Vector 109 Occ=0.000000D+00 E= 2.683507D+00
MO Center= 4.0D-01, -2.1D-03, 3.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.917842 1 Dy dxz 109 -5.077334 1 Dy gxyyz
111 -5.073668 1 Dy gxzzz 104 -3.533157 1 Dy gxxxz
51 -2.973155 1 Dy dxy 84 -2.402856 1 Dy fxxz
108 2.183952 1 Dy gxyyy 110 2.173548 1 Dy gxyzz
94 2.144067 1 Dy fxxz 103 1.517221 1 Dy gxxxy
Vector 110 Occ=0.000000D+00 E= 2.689359D+00
MO Center= 3.7D-01, 2.3D-04, -5.2D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.008798 1 Dy dxy 108 -5.142408 1 Dy gxyyy
110 -5.137216 1 Dy gxyzz 103 -3.596238 1 Dy gxxxy
52 3.032085 1 Dy dxz 83 -2.457693 1 Dy fxxy
109 -2.234990 1 Dy gxyyz 111 -2.219990 1 Dy gxzzz
93 2.136979 1 Dy fxxy 104 -1.556899 1 Dy gxxxz
Vector 111 Occ=0.000000D+00 E= 2.818979D+00
MO Center= 5.6D-01, 2.8D-04, -4.5D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.385468 1 Dy s 50 -8.037370 1 Dy dxx
102 4.413257 1 Dy gxxxx 107 4.332983 1 Dy gxxzz
105 4.305442 1 Dy gxxyy 85 -2.771526 1 Dy fxyy
87 -2.740574 1 Dy fxzz 23 2.430590 1 Dy px
59 -2.299535 1 Dy dyy 61 -2.297529 1 Dy dzz
Vector 112 Occ=0.000000D+00 E= 3.454390D+00
MO Center= 6.1D-01, 2.2D-04, -3.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 17.732576 1 Dy dxx 114 13.098138 1 Dy gyyzz
53 -9.552698 1 Dy dyy 55 -9.540407 1 Dy dzz
102 -8.819824 1 Dy gxxxx 8 -8.049081 1 Dy s
9 6.619236 1 Dy s 112 6.553772 1 Dy gyyyy
116 6.544461 1 Dy gzzzz 105 -5.496104 1 Dy gxxyy
Vector 113 Occ=0.000000D+00 E= 3.924511D+00
MO Center= -7.4D-01, 4.5D-04, 4.6D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 31.127858 1 Dy s 50 -26.347996 1 Dy dxx
105 23.000445 1 Dy gxxyy 107 22.980881 1 Dy gxxzz
114 16.079703 1 Dy gyyzz 53 -15.806913 1 Dy dyy
55 -15.781530 1 Dy dzz 102 14.172138 1 Dy gxxxx
8 -8.334158 1 Dy s 59 -8.090370 1 Dy dyy
Vector 114 Occ=0.000000D+00 E= 4.184687D+00
MO Center= -4.0D-01, 8.0D-04, -1.9D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 15.650302 1 Dy pz 22 14.660892 1 Dy pz
84 -12.587511 1 Dy fxxz 89 -12.603330 1 Dy fyyz
91 -12.597944 1 Dy fzzz 24 -6.939385 1 Dy py
21 -6.501981 1 Dy py 83 5.581800 1 Dy fxxy
88 5.591343 1 Dy fyyy 90 5.574637 1 Dy fyzz
Vector 115 Occ=0.000000D+00 E= 4.197653D+00
MO Center= -4.0D-01, -2.1D-03, -1.2D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.629326 1 Dy py 21 14.637064 1 Dy py
83 -12.565491 1 Dy fxxy 88 -12.584892 1 Dy fyyy
90 -12.582395 1 Dy fyzz 25 6.928155 1 Dy pz
22 6.486987 1 Dy pz 84 -5.569534 1 Dy fxxz
89 -5.582936 1 Dy fyyz 91 -5.576001 1 Dy fzzz
Vector 116 Occ=0.000000D+00 E= 4.228837D+00
MO Center= 1.7D-01, 7.8D-04, 2.7D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.156294 1 Dy px 20 14.525908 1 Dy px
85 -13.216436 1 Dy fxyy 87 -13.209253 1 Dy fxzz
82 -12.930637 1 Dy fxxx 9 12.562468 1 Dy s
50 -10.744645 1 Dy dxx 105 7.734137 1 Dy gxxyy
107 7.727890 1 Dy gxxzz 92 -6.204286 1 Dy fxxx
Vector 117 Occ=0.000000D+00 E= 4.523803D+00
MO Center= 1.7D+00, 1.7D-05, 3.2D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.780106 2 Cl s 23 -6.863878 1 Dy px
121 6.670201 2 Cl s 20 -5.665249 1 Dy px
82 5.205255 1 Dy fxxx 85 5.057264 1 Dy fxyy
87 5.055204 1 Dy fxzz 148 -4.036284 2 Cl dxx
151 -3.926640 2 Cl dyy 153 -3.926675 2 Cl dzz
Vector 118 Occ=0.000000D+00 E= 7.328048D+00
MO Center= -4.0D-01, 7.3D-04, -2.4D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.005629 1 Dy fxyz 86 -2.789624 1 Dy fxyz
75 -2.299365 1 Dy fxyy 77 2.296811 1 Dy fxzz
66 -2.143354 1 Dy fxyz 85 1.603425 1 Dy fxyy
87 -1.597623 1 Dy fxzz 65 1.230455 1 Dy fxyy
67 -1.228831 1 Dy fxzz 96 0.903862 1 Dy fxyz
Vector 119 Occ=0.000000D+00 E= 7.363457D+00
MO Center= -4.0D-01, -3.4D-04, 7.7D-04, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.662356 1 Dy fyzz 90 -2.579412 1 Dy fyzz
70 -1.982704 1 Dy fyzz 78 -1.139083 1 Dy fyyy
100 0.807364 1 Dy fyzz 74 0.746268 1 Dy fxxz
88 0.745603 1 Dy fyyy 68 0.611050 1 Dy fyyy
84 -0.437809 1 Dy fxxz 64 -0.383224 1 Dy fxxz
Vector 120 Occ=0.000000D+00 E= 7.383692D+00
MO Center= -4.0D-01, -8.1D-04, 1.1D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.675881 1 Dy fyyz 89 -2.537888 1 Dy fyyz
69 -1.990939 1 Dy fyyz 81 -1.175127 1 Dy fzzz
91 0.817272 1 Dy fzzz 99 0.813235 1 Dy fyyz
71 0.637969 1 Dy fzzz 73 -0.551023 1 Dy fxxy
80 -0.420119 1 Dy fyzz 83 0.373652 1 Dy fxxy
Vector 121 Occ=0.000000D+00 E= 7.403931D+00
MO Center= -4.0D-01, -2.0D-04, 3.0D-03, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.521528 1 Dy fxyz 86 -3.132736 1 Dy fxyz
66 -2.452542 1 Dy fxyz 75 1.992045 1 Dy fxyy
77 -1.972040 1 Dy fxzz 87 1.417676 1 Dy fxzz
85 -1.328962 1 Dy fxyy 65 -1.073225 1 Dy fxyy
67 1.076943 1 Dy fxzz 96 1.013420 1 Dy fxyz
Vector 122 Occ=0.000000D+00 E= 7.457899D+00
MO Center= -4.5D-01, 3.6D-03, -1.4D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.547075 1 Dy fxxz 84 -2.569431 1 Dy fxxz
64 -1.907400 1 Dy fxxz 52 1.218173 1 Dy dxz
79 -1.039940 1 Dy fyyz 94 0.975258 1 Dy fxxz
73 -0.965736 1 Dy fxxy 109 -0.954777 1 Dy gxyyz
111 -0.954818 1 Dy gxzzz 81 -0.852208 1 Dy fzzz
Vector 123 Occ=0.000000D+00 E= 7.460581D+00
MO Center= -4.6D-01, 6.0D-03, -4.3D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.596332 1 Dy fxxy 83 -2.598957 1 Dy fxxy
63 -1.932690 1 Dy fxxy 51 1.366781 1 Dy dxy
108 -1.073180 1 Dy gxyyy 110 -1.073159 1 Dy gxyzz
74 1.056487 1 Dy fxxz 93 0.989781 1 Dy fxxy
80 -0.917080 1 Dy fyzz 78 -0.907382 1 Dy fyyy
Vector 124 Occ=0.000000D+00 E= 7.474710D+00
MO Center= -3.9D-01, -2.3D-03, 1.4D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.988007 1 Dy dyz 42 -2.630008 1 Dy dyz
106 -2.373262 1 Dy gxxyz 113 -2.375316 1 Dy gyyyz
115 -2.375265 1 Dy gyzzz 53 -1.633520 1 Dy dyy
55 1.618996 1 Dy dzz 51 -1.507256 1 Dy dxy
39 1.434438 1 Dy dxy 43 -1.438155 1 Dy dzz
Vector 125 Occ=0.000000D+00 E= 7.484145D+00
MO Center= -3.5D-01, 7.3D-04, -5.5D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -3.894449 1 Dy dxz 40 3.640060 1 Dy dxz
104 3.156360 1 Dy gxxxz 109 3.117519 1 Dy gxyyz
111 3.117627 1 Dy gxzzz 51 2.288524 1 Dy dxy
39 -2.142709 1 Dy dxy 46 -1.911973 1 Dy dxz
103 -1.856529 1 Dy gxxxy 108 -1.831978 1 Dy gxyyy
Vector 126 Occ=0.000000D+00 E= 7.485888D+00
MO Center= -3.6D-01, 6.6D-03, -4.3D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.644482 1 Dy dxy 39 3.404088 1 Dy dxy
103 2.955002 1 Dy gxxxy 108 2.916877 1 Dy gxyyy
110 2.916930 1 Dy gxyzz 52 -1.945586 1 Dy dxz
40 1.817684 1 Dy dxz 45 -1.789109 1 Dy dxy
33 -1.686672 1 Dy dxy 104 1.577486 1 Dy gxxxz
Vector 127 Occ=0.000000D+00 E= 7.492692D+00
MO Center= -4.2D-01, -6.9D-03, 1.8D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.469108 1 Dy dyz 42 -3.065633 1 Dy dyz
106 -2.756386 1 Dy gxxyz 113 -2.758625 1 Dy gyyyz
115 -2.759218 1 Dy gyzzz 55 -1.692815 1 Dy dzz
48 1.572118 1 Dy dyz 36 1.523816 1 Dy dyz
43 1.494877 1 Dy dzz 105 -1.435709 1 Dy gxxyy
Vector 128 Occ=0.000000D+00 E= 7.499108D+00
MO Center= -5.3D-01, -8.6D-03, -4.6D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.982980 1 Dy fxzz 75 1.945653 1 Dy fxyy
50 -1.734427 1 Dy dxx 87 -1.509801 1 Dy fxzz
85 -1.485744 1 Dy fxyy 72 -1.335240 1 Dy fxxx
114 -1.256221 1 Dy gyyzz 53 1.245075 1 Dy dyy
54 1.244351 1 Dy dyz 102 1.237024 1 Dy gxxxx
Vector 129 Occ=0.000000D+00 E= 7.726029D+00
MO Center= -2.1D-01, 1.4D-03, -1.2D-03, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.343528 1 Dy s 47 -2.236420 1 Dy dyy
49 -2.214243 1 Dy dzz 6 -2.189410 1 Dy s
50 -2.016292 1 Dy dxx 38 -1.990448 1 Dy dxx
41 1.716089 1 Dy dyy 43 1.673116 1 Dy dzz
92 -1.413687 1 Dy fxxx 114 -1.418080 1 Dy gyyzz
Vector 130 Occ=0.000000D+00 E= 8.282586D+00
MO Center= -5.6D-01, 3.1D-04, -8.6D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 25.618015 1 Dy s 9 -21.111762 1 Dy s
105 -19.248843 1 Dy gxxyy 107 -19.253332 1 Dy gxxzz
114 -17.269936 1 Dy gyyzz 50 15.769563 1 Dy dxx
6 -15.583014 1 Dy s 53 12.530185 1 Dy dyy
55 12.537074 1 Dy dzz 102 -10.428290 1 Dy gxxxx
Vector 131 Occ=0.000000D+00 E= 8.753964D+00
MO Center= -4.0D-01, 6.8D-04, -1.5D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 34.435450 1 Dy pz 84 -18.686903 1 Dy fxxz
89 -18.701867 1 Dy fyyz 91 -18.697115 1 Dy fzzz
21 -14.890978 1 Dy py 19 -12.874424 1 Dy pz
25 12.786552 1 Dy pz 83 8.080532 1 Dy fxxy
88 8.089511 1 Dy fyyy 90 8.073820 1 Dy fyzz
Vector 132 Occ=0.000000D+00 E= 8.764418D+00
MO Center= -4.0D-01, -1.1D-03, -2.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 34.425650 1 Dy py 83 -18.681901 1 Dy fxxy
88 -18.695751 1 Dy fyyy 90 -18.695239 1 Dy fyzz
22 14.882521 1 Dy pz 18 -12.881496 1 Dy py
24 12.784189 1 Dy py 84 -8.076629 1 Dy fxxz
89 -8.082608 1 Dy fyyz 91 -8.082381 1 Dy fzzz
Vector 133 Occ=0.000000D+00 E= 8.836624D+00
MO Center= -2.7D-01, 1.6D-04, 1.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 37.756350 1 Dy px 82 -20.871800 1 Dy fxxx
85 -20.948776 1 Dy fxyy 87 -20.942563 1 Dy fxzz
23 15.083466 1 Dy px 17 -14.287673 1 Dy px
9 5.279564 1 Dy s 72 -5.282113 1 Dy fxxx
75 -5.218234 1 Dy fxyy 77 -5.227000 1 Dy fxzz
Vector 134 Occ=0.000000D+00 E= 1.430903D+01
MO Center= 1.9D+00, -3.3D-08, 1.2D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.967277 2 Cl s 122 4.527377 2 Cl s
119 -3.141774 2 Cl s 142 -2.591058 2 Cl dxx
145 -2.587276 2 Cl dyy 147 -2.587277 2 Cl dzz
151 -1.903954 2 Cl dyy 153 -1.903954 2 Cl dzz
148 -1.887586 2 Cl dxx 120 1.369998 2 Cl s
Vector 135 Occ=0.000000D+00 E= 1.773375D+01
MO Center= -4.0D-01, -3.9D-04, 9.9D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 35.333588 1 Dy pz 84 -16.752268 1 Dy fxxz
89 -16.756563 1 Dy fyyz 91 -16.757045 1 Dy fzzz
21 -13.469571 1 Dy py 74 -13.057618 1 Dy fxxz
79 -13.054748 1 Dy fyyz 81 -13.054122 1 Dy fzzz
25 8.715603 1 Dy pz 83 6.386161 1 Dy fxxy
Vector 136 Occ=0.000000D+00 E= 1.773663D+01
MO Center= -4.0D-01, 5.4D-04, 1.8D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 35.362832 1 Dy py 83 -16.765884 1 Dy fxxy
88 -16.770207 1 Dy fyyy 90 -16.770238 1 Dy fyzz
22 13.470631 1 Dy pz 73 -13.063631 1 Dy fxxy
78 -13.060314 1 Dy fyyy 80 -13.060512 1 Dy fyzz
24 8.720901 1 Dy py 84 -6.386563 1 Dy fxxz
Vector 137 Occ=0.000000D+00 E= 1.779584D+01
MO Center= -4.4D-01, -1.5D-04, -1.2D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.371418 1 Dy px 82 -18.411314 1 Dy fxxx
85 -18.408483 1 Dy fxyy 87 -18.408921 1 Dy fxzz
72 -14.042912 1 Dy fxxx 75 -14.045065 1 Dy fxyy
77 -14.044612 1 Dy fxzz 23 9.993290 1 Dy px
14 4.557629 1 Dy px 17 3.922038 1 Dy px
Vector 138 Occ=0.000000D+00 E= 1.879844D+01
MO Center= -3.8D-01, -4.4D-06, 8.2D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 49.444930 1 Dy s 8 -22.492653 1 Dy s
5 -21.343861 1 Dy s 9 15.197837 1 Dy s
105 13.654605 1 Dy gxxyy 107 13.656811 1 Dy gxxzz
114 12.577115 1 Dy gyyzz 38 -10.401493 1 Dy dxx
50 -10.420169 1 Dy dxx 41 -10.291548 1 Dy dyy
Vector 139 Occ=0.000000D+00 E= 2.586477D+01
MO Center= 1.9D+00, -3.8D-07, 7.8D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.085078 2 Cl pz 125 3.056532 2 Cl pz
135 -2.177919 2 Cl pz 127 -1.535846 2 Cl py
124 -1.521635 2 Cl py 138 1.145918 2 Cl pz
134 1.084234 2 Cl py 137 -0.570472 2 Cl py
141 -0.555067 2 Cl pz 140 0.276328 2 Cl py
Vector 140 Occ=0.000000D+00 E= 2.586489D+01
MO Center= 1.9D+00, 3.6D-09, 3.3D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.085079 2 Cl py 124 3.056535 2 Cl py
134 -2.177925 2 Cl py 128 1.535846 2 Cl pz
125 1.521636 2 Cl pz 137 1.145923 2 Cl py
135 -1.084238 2 Cl pz 138 0.570476 2 Cl pz
140 -0.555053 2 Cl py 141 -0.276324 2 Cl pz
Vector 141 Occ=0.000000D+00 E= 2.715542D+01
MO Center= 1.9D+00, 4.3D-07, -3.7D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.602432 1 Dy s 123 3.569868 2 Cl px
126 3.560789 2 Cl px 50 3.173823 1 Dy dxx
133 -2.786705 2 Cl px 53 -2.161639 1 Dy dyy
55 -2.161523 1 Dy dzz 114 2.086399 1 Dy gyyzz
136 2.033157 2 Cl px 20 -1.900112 1 Dy px
Vector 142 Occ=0.000000D+00 E= 4.858035D+01
MO Center= -4.0D-01, 2.2D-05, -8.9D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.704195 1 Dy py 18 18.917040 1 Dy py
73 -16.552979 1 Dy fxxy 78 -16.552566 1 Dy fyyy
80 -16.552558 1 Dy fyzz 83 -11.487861 1 Dy fxxy
88 -11.489838 1 Dy fyyy 90 -11.489863 1 Dy fyzz
63 -9.702752 1 Dy fxxy 68 -9.702234 1 Dy fyyy
Vector 143 Occ=0.000000D+00 E= 4.858075D+01
MO Center= -4.0D-01, -4.2D-06, 3.8D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.702130 1 Dy pz 19 18.917354 1 Dy pz
74 -16.552603 1 Dy fxxz 79 -16.552181 1 Dy fyyz
81 -16.551921 1 Dy fzzz 84 -11.486947 1 Dy fxxz
89 -11.488938 1 Dy fyyz 91 -11.489100 1 Dy fzzz
64 -9.702386 1 Dy fxxz 69 -9.701860 1 Dy fyyz
Vector 144 Occ=0.000000D+00 E= 4.866322D+01
MO Center= -4.0D-01, -1.9D-05, -2.5D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.226697 1 Dy px 17 18.798841 1 Dy px
72 -16.684658 1 Dy fxxx 75 -16.682564 1 Dy fxyy
77 -16.682569 1 Dy fxzz 82 -11.879676 1 Dy fxxx
85 -11.886431 1 Dy fxyy 87 -11.886444 1 Dy fxzz
62 -9.722137 1 Dy fxxx 65 -9.723122 1 Dy fxyy
Vector 145 Occ=0.000000D+00 E= 6.224518D+01
MO Center= -4.2D-01, 8.0D-08, 8.3D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 114.521732 1 Dy s 32 -33.418121 1 Dy dxx
35 -33.435219 1 Dy dyy 37 -33.435279 1 Dy dzz
4 -22.411895 1 Dy s 8 -20.540223 1 Dy s
38 -15.949903 1 Dy dxx 41 -15.856865 1 Dy dyy
43 -15.856784 1 Dy dzz 9 14.838241 1 Dy s
Vector 146 Occ=0.000000D+00 E= 1.215737D+02
MO Center= -4.0D-01, -2.4D-05, -1.3D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.631528 1 Dy py 63 15.423745 1 Dy fxxy
68 15.423860 1 Dy fyyy 70 15.423789 1 Dy fyzz
16 9.711130 1 Dy pz 18 -9.024107 1 Dy py
64 8.039179 1 Dy fxxz 69 8.039369 1 Dy fyyz
71 8.039171 1 Dy fzzz 73 5.384243 1 Dy fxxy
Vector 147 Occ=0.000000D+00 E= 1.215792D+02
MO Center= -4.0D-01, 5.0D-05, -8.6D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.831283 1 Dy pz 64 13.933623 1 Dy fxxz
69 13.933571 1 Dy fyyz 71 13.933636 1 Dy fzzz
15 -9.693192 1 Dy py 14 -8.275539 1 Dy px
19 -8.152371 1 Dy pz 63 -8.024396 1 Dy fxxy
68 -8.024369 1 Dy fyyy 70 -8.024523 1 Dy fyzz
Vector 148 Occ=0.000000D+00 E= 1.215835D+02
MO Center= -4.0D-01, -2.5D-05, 9.7D-05, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.311612 1 Dy px 62 15.983921 1 Dy fxxx
65 15.983776 1 Dy fxyy 67 15.983761 1 Dy fxzz
17 -9.360007 1 Dy px 16 8.254759 1 Dy pz
64 6.833552 1 Dy fxxz 69 6.833652 1 Dy fyyz
71 6.833638 1 Dy fzzz 72 5.569093 1 Dy fxxx
Vector 149 Occ=0.000000D+00 E= 1.241572D+02
MO Center= -4.1D-01, -8.9D-07, 1.9D-06, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 136.316673 1 Dy s 4 -48.813879 1 Dy s
32 -48.076558 1 Dy dxx 35 -48.090016 1 Dy dyy
37 -48.090004 1 Dy dzz 3 34.999886 1 Dy s
5 20.044005 1 Dy s 8 -17.953014 1 Dy s
2 -17.495866 1 Dy s 38 -16.481373 1 Dy dxx
Vector 150 Occ=0.000000D+00 E= 2.210929D+02
MO Center= 1.9D+00, 2.3D-09, -2.0D-09, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978757 2 Cl s 119 -1.764853 2 Cl s
117 -1.555225 2 Cl s 121 1.114500 2 Cl s
122 1.018893 2 Cl s 120 0.786535 2 Cl s
142 -0.614241 2 Cl dxx 145 -0.613680 2 Cl dyy
147 -0.613680 2 Cl dzz 148 -0.423691 2 Cl dxx
Vector 151 Occ=0.000000D+00 E= 2.769320D+02
MO Center= -4.0D-01, 3.6D-07, -7.2D-07, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 54.223908 1 Dy s 4 -27.527243 1 Dy s
3 27.372531 1 Dy s 32 -20.914985 1 Dy dxx
35 -20.918950 1 Dy dyy 37 -20.918952 1 Dy dzz
2 -14.175188 1 Dy s 5 13.854032 1 Dy s
38 -5.928004 1 Dy dxx 41 -5.905942 1 Dy dyy
Vector 152 Occ=0.000000D+00 E= 6.062700D+02
MO Center= -4.0D-01, 2.2D-08, -5.6D-08, r^2= 9.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.542587 1 Dy s 3 20.238829 1 Dy s
4 -15.675562 1 Dy s 2 -13.117321 1 Dy s
32 -9.831318 1 Dy dxx 35 -9.832358 1 Dy dyy
37 -9.832360 1 Dy dzz 5 8.549442 1 Dy s
7 -2.489637 1 Dy s 38 -2.254727 1 Dy dxx
Task times cpu: 362.4s wall: 391.4s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-157895.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 44 is plotted
max element 9.233717888756063E-002
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-b3lyp-157895.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 45 is plotted
max element 9.486275208148313E-002
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-b3lyp-157895.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 38 is plotted
max element 8.635230855411956E-002
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-b3lyp-157895.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 39 is plotted
max element 0.270384046175336
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: 4.21e+04 4.21e+04 3.22e+05 1.69e+05 2.83e+05 7130 0 6.31e+04
number of processes/call 1.25e+13 2.65e+11 2.88e+12 0.00e+00 0.00e+00
bytes total: 6.16e+09 1.46e+09 2.07e+09 0.00e+00 0.00e+00 5.05e+05
bytes remote: 3.37e+09 5.32e+08 1.32e+09 -1.54e+03 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2636096 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'bqdata q', handle 59, address 0x10d21e28:
type of elements: double precision
number of elements: 204
address of client space: 0x10d21e80
index for client space: 8290137
total number of bytes: 1728
heap block 'bqdata c', handle 58, address 0x10d20aa8:
type of elements: double precision
number of elements: 612
address of client space: 0x10d20b00
index for client space: 8289513
total number of bytes: 4992
MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 2 0
maximum number of blocks 41 57
current total bytes 6720 0
maximum total bytes 519608 59781800
maximum total K-bytes 520 59782
maximum total M-bytes 1 60
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: 2033.7s wall: 2198.3s
# 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.