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##################### start nwoutput #######################
nwout file for Id=73833
bylaska@archive.emsl.pnl.gov:chemdb2/46/61/tifany-155945.out00-721587-2022-5-8-23:6:29
argument 1 = /people/bylaska/Work/SNWC/tifany-155945-perm/tifany-155945.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-155945-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-155945-perm
######################### START NWCHEM INPUT DECK - NWJOB 763781 ########################
#
# queue_nwchem_JobId: 62787f85298f2af3d1c7dfe4
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-155945.nw
#nwchem_output tifany-155945.out00
#nwchem_done tifany-155945.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-155945-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 155945 ########################
#
# NWChemJobId: 62786d6116b4f118b179572b
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun May 8 18:24:17 2022
# - adding tag osmiles:[Gd+][Br]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 155945
# - mformula = Br1Gd1
# - name = [Gd+][Br]
# - smiles = [Gd+][Br]
# - csmiles = Br[Gd+]
# - InChI = InChI=1S/BrH.Gd/h1H;/q;+2/p-1
# - InChIKey = NYCPPDAXHSFBRM-UHFFFAOYSA-M
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 9
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# Br ________________________ Gd
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9"
#
#vtag= osmiles:[Gd+][Br]:osmiles
echo
start dft-pbe-155945
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Gd 1.25092 -0.01542 0.07626
Br 4.03473 -0.01542 0.07626
end
basis "ao basis" cartesian print
Br library aug-cc-pVTZ
Gd library Def2-TZVP
end
ecp
Gd library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 9
xc xpbe96 cpbe96
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 2.160000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-pbe-155945.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
53
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe-155945.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
54
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe-155945.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
45
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe-155945.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
46
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 155945 ########################
# queue_name: nwchem :queue_name
# label:tifany-155945.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-155945 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/OneDrive - PNNL/Projects-OneDrive/Tratnyek/ForTifany/tifany-155945:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 763781 ########################
================================================================================
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 = node362.local
program = /scratch/nwchem
date = Sun May 8 20:19:03 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-155945-perm/tifany-155945.nw
prefix = dft-pbe-155945.
data base = /people/bylaska/Work/SNWC/tifany-155945-perm/dft-pbe-155945.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-155945-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-155945-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
-----------------------------------------------------------
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 Gd 64.0000 -0.98417525 0.00000000 0.00000000
2 Br 35.0000 1.79963475 0.00000000 0.00000000
Atomic Mass
-----------
Gd 157.924100
Br 79.916500
Effective nuclear repulsion energy (a.u.) 425.8038579355
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 2.78381
XYZ format geometry
-------------------
2
geometry
Gd -0.98417525 0.00000000 0.00000000
Br 1.79963475 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Br | 1 Gd | 5.26064 | 2.78381
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
Br (Bromine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.06390000E+07 0.000006
1 S 1.59340000E+06 0.000046
1 S 3.62610000E+05 0.000242
1 S 1.02700000E+05 0.001023
1 S 3.35010000E+04 0.003711
1 S 1.20930000E+04 0.011978
1 S 4.71590000E+03 0.034693
1 S 1.95560000E+03 0.089124
1 S 8.52610000E+02 0.193456
1 S 3.87670000E+02 0.320902
1 S 1.82680000E+02 0.329923
1 S 8.82450000E+01 0.149412
1 S 3.92630000E+01 0.014994
1 S 1.92340000E+01 -0.000916
1 S 9.40570000E+00 0.000438
1 S 4.16010000E+00 -0.000240
1 S 1.89950000E+00 0.000074
1 S 3.01140000E-01 0.000024
2 S 1.06390000E+07 -0.000002
2 S 1.59340000E+06 -0.000014
2 S 3.62610000E+05 -0.000076
2 S 1.02700000E+05 -0.000321
2 S 3.35010000E+04 -0.001171
2 S 1.20930000E+04 -0.003797
2 S 4.71590000E+03 -0.011231
2 S 1.95560000E+03 -0.029928
2 S 8.52610000E+02 -0.071271
2 S 3.87670000E+02 -0.140314
2 S 1.82680000E+02 -0.203076
2 S 8.82450000E+01 -0.096099
2 S 3.92630000E+01 0.355809
2 S 1.92340000E+01 0.592179
2 S 9.40570000E+00 0.221598
2 S 4.16010000E+00 0.013765
2 S 1.89950000E+00 0.000840
2 S 3.01140000E-01 -0.000008
3 S 1.06390000E+07 0.000001
3 S 1.59340000E+06 0.000006
3 S 3.62610000E+05 0.000030
3 S 1.02700000E+05 0.000128
3 S 3.35010000E+04 0.000466
3 S 1.20930000E+04 0.001510
3 S 4.71590000E+03 0.004485
3 S 1.95560000E+03 0.011984
3 S 8.52610000E+02 0.028957
3 S 3.87670000E+02 0.058157
3 S 1.82680000E+02 0.088813
3 S 8.82450000E+01 0.044524
3 S 3.92630000E+01 -0.206039
3 S 1.92340000E+01 -0.512702
3 S 9.40570000E+00 -0.150935
3 S 4.16010000E+00 0.678920
3 S 1.89950000E+00 0.581770
3 S 3.01140000E-01 -0.011182
4 S 1.06390000E+07 -0.000000
4 S 1.59340000E+06 -0.000002
4 S 3.62610000E+05 -0.000009
4 S 1.02700000E+05 -0.000039
4 S 3.35010000E+04 -0.000143
4 S 1.20930000E+04 -0.000463
4 S 4.71590000E+03 -0.001375
4 S 1.95560000E+03 -0.003678
4 S 8.52610000E+02 -0.008898
4 S 3.87670000E+02 -0.017953
4 S 1.82680000E+02 -0.027573
4 S 8.82450000E+01 -0.014095
4 S 3.92630000E+01 0.067256
4 S 1.92340000E+01 0.176693
4 S 9.40570000E+00 0.052886
4 S 4.16010000E+00 -0.307595
4 S 1.89950000E+00 -0.470066
4 S 3.01140000E-01 0.698034
5 S 6.04720000E-01 1.000000
6 S 1.25150000E-01 1.000000
7 S 4.55930000E-02 1.000000
8 P 8.67650000E+03 0.000436
8 P 2.05590000E+03 0.003782
8 P 6.66230000E+02 0.020478
8 P 2.53100000E+02 0.079283
8 P 1.06120000E+02 0.217847
8 P 4.72420000E+01 0.387858
8 P 2.18250000E+01 0.359435
8 P 9.96840000E+00 0.112199
8 P 4.51710000E+00 0.004387
8 P 1.99820000E+00 0.001781
8 P 2.81450000E-01 0.000212
9 P 8.67650000E+03 -0.000175
9 P 2.05590000E+03 -0.001526
9 P 6.66230000E+02 -0.008340
9 P 2.53100000E+02 -0.033220
9 P 1.06120000E+02 -0.095418
9 P 4.72420000E+01 -0.182403
9 P 2.18250000E+01 -0.155831
9 P 9.96840000E+00 0.186790
9 P 4.51710000E+00 0.542773
9 P 1.99820000E+00 0.387331
9 P 2.81450000E-01 -0.004378
10 P 8.67650000E+03 0.000045
10 P 2.05590000E+03 0.000396
10 P 6.66230000E+02 0.002156
10 P 2.53100000E+02 0.008672
10 P 1.06120000E+02 0.024868
10 P 4.72420000E+01 0.048547
10 P 2.18250000E+01 0.039616
10 P 9.96840000E+00 -0.060575
10 P 4.51710000E+00 -0.187170
10 P 1.99820000E+00 -0.137776
10 P 2.81450000E-01 0.576090
11 P 7.09880000E-01 1.000000
12 P 1.02040000E-01 1.000000
13 P 3.51420000E-02 1.000000
14 D 4.03830000E+02 0.001473
14 D 1.21170000E+02 0.012672
14 D 4.63450000E+01 0.058045
14 D 1.97210000E+01 0.170510
14 D 8.86240000E+00 0.318596
14 D 3.99620000E+00 0.384502
14 D 1.76360000E+00 0.273774
15 D 7.06190000E-01 1.000000
16 D 2.63900000E-01 1.000000
17 D 1.04700000E-01 1.000000
18 F 5.51500000E-01 1.000000
19 F 2.58000000E-01 1.000000
Gd (Gadolinium)
---------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 7.06729820E+04 0.000135
1 S 1.05804200E+04 0.001006
1 S 2.46721960E+03 0.004605
1 S 7.10305500E+02 0.013577
1 S 2.23693400E+02 0.020915
2 S 4.28845000E+01 1.000000
3 S 3.05952000E+01 1.000000
4 S 1.57923000E+01 1.000000
5 S 3.95980000E+00 1.000000
6 S 2.00770000E+00 1.000000
7 S 7.49400000E-01 1.000000
8 S 3.24100000E-01 1.000000
9 S 5.78000000E-02 1.000000
10 S 2.37000000E-02 1.000000
11 P 1.54751768E+03 -0.000275
11 P 3.41043554E+02 -0.002203
11 P 1.00448088E+02 -0.007499
11 P 2.56387242E+01 -0.075633
11 P 1.58976303E+01 0.244489
11 P 3.56433086E+00 -0.264002
12 P 8.37933529E+00 -0.110168
12 P 4.75674650E+00 -0.243103
12 P 2.11554377E+00 -0.185898
13 P 1.23782425E+00 1.000000
14 P 5.78749864E-01 1.000000
15 P 2.52957152E-01 1.000000
16 P 7.83457621E-02 1.000000
17 P 2.83257554E-02 1.000000
18 D 4.06099400E+02 0.000655
18 D 1.22420500E+02 0.005341
18 D 4.63679000E+01 0.022180
18 D 2.07289000E+01 0.029630
18 D 7.97730000E+00 0.288270
18 D 4.11750000E+00 0.449678
19 D 2.07830000E+00 1.000000
20 D 9.88800000E-01 1.000000
21 D 3.38900000E-01 1.000000
22 D 1.03700000E-01 1.000000
23 F 1.28705200E+02 0.003970
23 F 4.65647000E+01 0.038735
23 F 2.08882000E+01 0.133958
23 F 9.52330000E+00 0.262835
23 F 4.34760000E+00 0.353911
24 F 1.92410000E+00 1.000000
25 F 7.92600000E-01 1.000000
26 F 2.85500000E-01 1.000000
27 G 4.75700000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Gd 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 " Gd"
angular momentum value:-1 standard basis set name: "Def2-TZVP"
input line that generated warning:
3885: 2 1.00000000 0.00000000
Local ECP potential is zero and ignored
ECP "ecp basis" -> "" (cartesian)
-----
Gd (Gadolinium) Replaces 28 electrons
----------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U-s Both 2.00 24.602151 637.200869
2 U-p Both 2.00 16.889250 261.689601
3 U-d Both 2.00 13.643358 106.856533
4 U-f Both 2.00 24.126917 -50.683590
5 U-g Both 2.00 22.131887 -27.579630
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
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 Gd 64.0000 -0.98417525 0.00000000 0.00000000
2 Br 35.0000 1.79963475 0.00000000 0.00000000
Atomic Mass
-----------
Gd 157.924100
Br 79.916500
Effective nuclear repulsion energy (a.u.) 425.8038579355
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Gd 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 : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.46130E-07
Largest S eigenvalue : 8.46130E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.46D-07
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -3468.50428306
Renormalizing density from 72.14 to 70
Non-variational initial energy
------------------------------
Total energy = -3283.682574
1-e energy = -5303.589932
2-e energy = 1780.392688
HOMO = -0.659630
LUMO = -0.311212
Time after variat. SCF: 11.3
Time prior to 1st pass: 11.4
Grid integrated density: 69.933301508716
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62216480
Stack Space remaining (MW): 62.26 62257636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3329.9421842740 -3.57D+03 5.10D+01 3.74D+01 15.1
5.10D+01 2.29D+01
d= 0,ls=0.5,diis 2 -3088.6269148578 2.41D+02 2.95D-01 1.19D+03 19.0
2.84D-01 9.72D+02
d= 0,ls=0.5,diis 3 -3248.7487272260 -1.60D+02 3.76D-01 3.00D+02 22.5
3.80D-01 2.45D+02
d= 0,ls=0.5,diis 4 -3277.3480460236 -2.86D+01 1.98D-01 3.33D+02 26.3
2.01D-01 2.69D+02
d= 0,ls=0.5,diis 5 -3302.5087428320 -2.52D+01 1.21D-01 1.10D+02 30.3
1.21D-01 1.04D+02
d= 0,ls=0.5,diis 6 -3305.0576409898 -2.55D+00 1.28D-01 1.02D+02 33.9
1.29D-01 5.77D+01
d= 0,ls=0.5,diis 7 -3306.3731960592 -1.32D+00 8.55D-02 9.42D+01 37.9
8.61D-02 4.55D+01
d= 0,ls=0.5,diis 8 -3307.0275290570 -6.54D-01 2.03D-02 9.08D+01 41.7
2.75D-02 4.20D+01
d= 0,ls=0.5,diis 9 -3308.1410096446 -1.11D+00 2.44D-01 8.34D+01 45.7
2.45D-01 3.89D+01
d= 0,ls=0.5,diis 10 -3311.2380480416 -3.10D+00 4.84D-01 5.57D+01 49.8
4.82D-01 2.55D+01
d= 0,ls=0.5,diis 11 -3312.7285873334 -1.49D+00 5.01D+01 4.58D+01 53.6
5.01D+01 2.15D+01
d= 0,ls=0.5,diis 12 -3309.0111408412 3.72D+00 7.46D-02 1.13D+02 57.9
3.38D-02 6.85D+01
d= 0,ls=0.5,diis 13 -3331.5219987052 -2.25D+01 1.07D-02 9.06D+01 61.4
9.22D-03 4.23D+01
d= 0,ls=0.5,diis 14 -3329.0177464667 2.50D+00 1.07D-02 9.71D+01 65.1
3.93D-03 4.87D+01
d= 0,ls=0.5,diis 15 -3327.1474166952 1.87D+00 1.34D-02 1.07D+02 68.7
1.91D-03 5.10D+01
d= 0,ls=0.5,diis 16 -3325.2225540129 1.92D+00 1.45D-02 1.14D+02 72.2
2.06D-03 5.40D+01
d= 0,ls=0.5,diis 17 -3323.5571487331 1.67D+00 1.11D-02 1.21D+02 75.5
5.37D-03 5.72D+01
d= 0,ls=0.5,diis 18 -3321.3091488570 2.25D+00 5.77D-03 1.29D+02 79.3
7.54D-03 7.25D+01
d= 0,ls=0.5,diis 19 -3318.6330643615 2.68D+00 4.52D-02 1.43D+02 82.8
1.03D-02 9.16D+01
d= 0,ls=0.5,diis 20 -3319.1554169384 -5.22D-01 3.93D-02 9.85D+01 86.4
3.90D-03 6.37D+01
d= 0,ls=0.5,diis 21 -3317.2459859261 1.91D+00 1.60D-02 1.47D+02 89.8
3.43D-03 7.84D+01
d= 0,ls=0.5,diis 22 -3318.2032009982 -9.57D-01 1.03D-01 1.30D+02 93.5
4.63D-02 7.95D+01
d= 0,ls=0.5,diis 23 -3271.7570399630 4.64D+01 1.37D-02 1.64D+02 97.0
1.50D-02 1.35D+02
d= 0,ls=0.5,diis 24 -3300.1085150097 -2.84D+01 4.70D-02 9.16D+01 100.6
3.53D-03 7.95D+01
d= 0,ls=0.5,diis 25 -3315.5392937576 -1.54D+01 6.75D-02 6.86D+01 103.8
2.61D-03 2.71D+01
d= 0,ls=0.5,diis 26 -3337.5270819291 -2.20D+01 3.70D-02 1.81D+01 107.2
6.97D-03 3.42D+00
d= 0,ls=0.5,diis 27 -3339.5762871067 -2.05D+00 8.07D-03 6.25D-01 110.8
4.64D-03 3.32D-01
d= 0,ls=0.5,diis 28 -3339.4563285534 1.20D-01 6.84D-03 1.14D+00 113.8
5.29D-03 7.82D-01
d= 0,ls=0.5,diis 29 -3338.9494496374 5.07D-01 4.90D-03 2.68D+00 117.4
3.43D-03 2.56D+00
d= 0,ls=0.5,diis 30 -3338.5316920160 4.18D-01 3.55D-03 4.23D+00 120.9
3.25D-03 4.38D+00
d= 0,ls=0.5,diis 31 -3338.0354685115 4.96D-01 4.76D-03 5.96D+00 124.4
2.66D-03 6.50D+00
d= 0,ls=0.5,diis 32 -3337.5134874047 5.22D-01 4.21D-03 9.69D+00 127.9
2.61D-03 9.32D+00
d= 0,ls=0.5,diis 33 -3338.0951762579 -5.82D-01 4.05D-03 7.59D+00 131.2
3.56D-03 6.57D+00
d= 0,ls=0.5,diis 34 -3338.8162674483 -7.21D-01 4.20D-03 3.49D+00 134.8
3.85D-03 3.26D+00
d= 0,ls=0.5,diis 35 -3339.3401437110 -5.24D-01 4.17D-03 9.26D-01 138.3
4.33D-03 1.04D+00
d= 0,ls=0.5,diis 36 -3339.6433455632 -3.03D-01 2.30D-03 7.34D-02 141.9
2.21D-03 1.10D-01
d= 0,ls=0.5,diis 37 -3339.7040429647 -6.07D-02 1.02D-03 8.46D-03 145.3
1.13D-03 1.47D-02
Resetting Diis
d= 0,ls=0.5,diis 38 -3339.7178013586 -1.38D-02 7.09D-04 2.05D-03 148.9
7.03D-04 4.50D-03
d= 0,ls=0.5,diis 39 -3339.7227788897 -4.98D-03 6.44D-04 9.23D-04 152.8
6.69D-04 2.36D-03
d= 0,ls=0.5,diis 40 -3339.7250755209 -2.30D-03 6.70D-04 1.19D-02 156.4
4.46D-04 3.71D-03
d= 0,ls=0.5,diis 41 -3339.7265191349 -1.44D-03 4.49D-04 2.89D-03 160.1
3.06D-04 1.56D-03
d= 0,ls=0.5,diis 42 -3339.7274179292 -8.99D-04 4.85D-04 2.48D-03 163.5
2.84D-04 1.16D-03
d= 0,ls=0.5,diis 43 -3339.7283512883 -9.33D-04 4.35D-04 3.03D-04 167.1
1.99D-04 2.45D-04
d= 0,ls=0.5,diis 44 -3339.7286843071 -3.33D-04 2.19D-04 2.29D-04 171.0
1.45D-04 1.30D-04
d= 0,ls=0.5,diis 45 -3339.7288553979 -1.71D-04 1.30D-04 1.06D-04 174.7
1.13D-04 1.03D-04
d= 0,ls=0.5,diis 46 -3339.7289666552 -1.11D-04 7.65D-05 9.00D-05 178.4
9.26D-05 9.82D-05
d= 0,ls=0.5,diis 47 -3339.7290419548 -7.53D-05 4.70D-05 1.29D-04 182.2
7.70D-05 8.94D-05
d= 0,ls=0.5,diis 48 -3339.7290990047 -5.70D-05 3.81D-05 8.84D-05 186.0
6.36D-05 6.30D-05
d= 0,ls=0.5,diis 49 -3339.7291384236 -3.94D-05 2.73D-05 6.97D-05 189.8
5.39D-05 5.01D-05
d= 0,ls=0.5,diis 50 -3339.7291687820 -3.04D-05 1.81D-05 4.38D-05 193.6
4.59D-05 3.33D-05
d= 0,ls=0.5,diis 51 -3339.7291911538 -2.24D-05 2.02D-05 2.47D-05 197.2
3.80D-05 2.04D-05
d= 0,ls=0.5,diis 52 -3339.7292051552 -1.40D-05 1.31D-05 2.56D-05 201.1
3.17D-05 1.70D-05
d= 0,ls=0.5,diis 53 -3339.7292147981 -9.64D-06 1.01D-05 2.54D-05 204.9
2.66D-05 1.41D-05
d= 0,ls=0.5,diis 54 -3339.7292220436 -7.25D-06 7.81D-06 1.69D-05 208.8
2.24D-05 9.83D-06
d= 0,ls=0.5,diis 55 -3339.7292271454 -5.10D-06 6.22D-06 1.19D-05 212.6
1.90D-05 7.07D-06
d= 0,ls=0.5,diis 56 -3339.7292308304 -3.69D-06 4.56D-06 9.35D-06 215.9
1.59D-05 5.27D-06
d= 0,ls=0.5,diis 57 -3339.7292334547 -2.62D-06 3.34D-06 7.04D-06 219.2
1.35D-05 3.84D-06
d= 0,ls=0.5,diis 58 -3339.7292353832 -1.93D-06 2.95D-06 5.03D-06 223.1
1.14D-05 2.69D-06
d= 0,ls=0.5,diis 59 -3339.7292367047 -1.32D-06 2.32D-06 3.72D-06 227.0
9.56D-06 1.97D-06
d= 0,ls=0.5,diis 60 -3339.7292376684 -9.64D-07 1.70D-06 2.37D-06 230.9
8.08D-06 1.34D-06
Total DFT energy = -3339.729238347017
One electron energy = -5400.557083247881
Coulomb energy = 1958.623982054750
Exchange-Corr. energy = -137.310807242584
Nuclear repulsion energy = 239.514670088699
Numeric. integr. density = 69.999999964134
Total iterative time = 222.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811812D+02
MO Center= 1.8D+00, -2.4D-14, 1.3D-12, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000683 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.196668D+01
MO Center= 1.8D+00, -3.8D-11, 2.2D-09, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969269 2 Br s 119 -0.060031 2 Br s
122 -0.051853 2 Br s 120 -0.031086 2 Br s
142 0.030794 2 Br dxx 145 0.030791 2 Br dyy
147 0.030791 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.588002D+01
MO Center= 1.8D+00, 5.0D-11, 1.3D-10, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000301 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.587922D+01
MO Center= 1.8D+00, -5.6D-10, -2.0D-09, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.964314 2 Br pz 125 0.265375 2 Br py
Vector 5 Occ=1.000000D+00 E=-5.587922D+01
MO Center= 1.8D+00, 5.4D-10, -7.6D-11, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.964314 2 Br py 126 -0.265375 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.411659D+01
MO Center= -9.8D-01, 9.0D-08, 1.1D-07, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.034835 1 Gd s 5 -0.989310 1 Gd s
3 -0.581385 1 Gd s 6 -0.349210 1 Gd s
2 0.150013 1 Gd s 1 -0.041997 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.906123D+00
MO Center= -9.8D-01, 2.3D-09, 7.2D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701058 1 Gd py 12 0.266046 1 Gd py
16 -0.168384 1 Gd pz 18 -0.123672 1 Gd py
13 -0.063901 1 Gd pz 21 0.057028 1 Gd py
19 0.029704 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.906123D+00
MO Center= -9.8D-01, 2.8D-08, -4.2D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701058 1 Gd pz 13 0.266046 1 Gd pz
15 0.168384 1 Gd py 19 -0.123672 1 Gd pz
12 0.063901 1 Gd py 22 0.057028 1 Gd pz
18 -0.029704 1 Gd py
Vector 9 Occ=1.000000D+00 E=-9.901459D+00
MO Center= -9.8D-01, 5.2D-08, 6.1D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.721313 1 Gd px 11 0.273585 1 Gd px
17 -0.127426 1 Gd px 20 0.058874 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.551708D+00
MO Center= 1.8D+00, -1.1D-09, 5.8D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.939719 2 Br s 121 0.064754 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.421922D+00
MO Center= 1.8D+00, 6.9D-10, 2.0D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.012028 2 Br px 130 0.074707 2 Br px
133 0.034215 2 Br px 169 -0.027280 2 Br fxyy
171 -0.027280 2 Br fxzz 166 -0.026987 2 Br fxxx
Vector 12 Occ=1.000000D+00 E=-6.419547D+00
MO Center= 1.8D+00, -1.3D-08, -2.8D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.967962 2 Br pz 128 0.269929 2 Br py
132 0.059348 2 Br pz 135 0.036699 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.419547D+00
MO Center= 1.8D+00, 1.3D-08, 1.5D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.967962 2 Br py 129 -0.269929 2 Br pz
131 0.059348 2 Br py 134 0.036699 2 Br py
Vector 14 Occ=1.000000D+00 E=-5.409952D+00
MO Center= -9.8D-01, -1.5D-09, -6.9D-09, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.608171 1 Gd dyy 37 -0.608151 1 Gd dzz
36 -0.297810 1 Gd dyz 41 0.252939 1 Gd dyy
43 -0.252931 1 Gd dzz 42 -0.123860 1 Gd dyz
47 0.065985 1 Gd dyy 49 -0.065983 1 Gd dzz
48 -0.032312 1 Gd dyz
Vector 15 Occ=1.000000D+00 E=-5.409952D+00
MO Center= -9.8D-01, -1.8D-09, -5.3D-09, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.216323 1 Gd dyz 42 0.505870 1 Gd dyz
35 0.148901 1 Gd dyy 37 -0.148909 1 Gd dzz
48 0.131968 1 Gd dyz 41 0.061928 1 Gd dyy
43 -0.061932 1 Gd dzz
Vector 16 Occ=1.000000D+00 E=-5.406991D+00
MO Center= -9.8D-01, 5.8D-09, 4.2D-08, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.237346 1 Gd dxy 39 0.514440 1 Gd dxy
34 -0.192953 1 Gd dxz 45 0.134988 1 Gd dxy
40 -0.080222 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.406991D+00
MO Center= -9.8D-01, 2.6D-08, -1.1D-08, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.237346 1 Gd dxz 40 0.514440 1 Gd dxz
33 0.192953 1 Gd dxy 46 0.134988 1 Gd dxz
39 0.080222 1 Gd dxy
Vector 18 Occ=1.000000D+00 E=-5.405256D+00
MO Center= -9.8D-01, 2.2D-08, 2.4D-08, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.722993 1 Gd dxx 35 -0.361631 1 Gd dyy
37 -0.361662 1 Gd dzz 38 0.300060 1 Gd dxx
41 -0.150374 1 Gd dyy 43 -0.150387 1 Gd dzz
44 0.079663 1 Gd dxx 47 -0.040145 1 Gd dyy
49 -0.040148 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.625545D+00
MO Center= 1.8D+00, 2.3D-10, -1.9D-09, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.966222 2 Br dxx 145 -0.483187 2 Br dyy
147 -0.483204 2 Br dzz 148 0.084018 2 Br dxx
151 -0.042705 2 Br dyy 153 -0.042707 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.624857D+00
MO Center= 1.8D+00, -3.0D-09, -9.1D-09, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.611782 2 Br dxz 143 0.451520 2 Br dxy
150 0.140410 2 Br dxz 149 0.039334 2 Br dxy
Vector 21 Occ=1.000000D+00 E=-2.624857D+00
MO Center= 1.8D+00, 3.8D-09, 1.5D-09, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.611782 2 Br dxy 144 -0.451520 2 Br dxz
149 0.140410 2 Br dxy 150 -0.039334 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.623076D+00
MO Center= 1.8D+00, 2.4D-10, -1.1D-08, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.837000 2 Br dyy 147 -0.836990 2 Br dzz
151 0.072675 2 Br dyy 153 -0.072674 2 Br dzz
Vector 23 Occ=1.000000D+00 E=-2.623076D+00
MO Center= 1.8D+00, 2.3D-10, -1.1D-08, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673990 2 Br dyz 152 0.145348 2 Br dyz
Vector 24 Occ=1.000000D+00 E=-2.123885D+00
MO Center= -9.9D-01, 4.4D-07, 4.2D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.760784 1 Gd s 4 -0.468291 1 Gd s
8 -0.453106 1 Gd s 44 -0.198840 1 Gd dxx
47 -0.194477 1 Gd dyy 49 -0.194477 1 Gd dzz
1 0.161867 1 Gd s 3 0.135470 1 Gd s
7 -0.122684 1 Gd s 41 -0.070929 1 Gd dyy
Vector 25 Occ=1.000000D+00 E=-1.212177D+00
MO Center= -9.9D-01, -2.1D-07, 3.2D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.710561 1 Gd py 15 0.468799 1 Gd py
24 0.349767 1 Gd py 18 0.311848 1 Gd py
22 -0.212639 1 Gd pz 16 -0.140291 1 Gd pz
12 0.134674 1 Gd py 25 -0.104670 1 Gd pz
19 -0.093322 1 Gd pz 83 -0.072520 1 Gd fxxy
Vector 26 Occ=1.000000D+00 E=-1.212176D+00
MO Center= -9.9D-01, -9.4D-08, -5.5D-07, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.710560 1 Gd pz 16 0.468799 1 Gd pz
25 0.349767 1 Gd pz 19 0.311848 1 Gd pz
21 0.212639 1 Gd py 15 0.140291 1 Gd py
13 0.134674 1 Gd pz 24 0.104670 1 Gd py
18 0.093322 1 Gd py 84 -0.072520 1 Gd fxxz
Vector 27 Occ=1.000000D+00 E=-1.204310D+00
MO Center= -9.8D-01, 6.7D-08, -2.0D-08, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.789932 1 Gd px 14 0.488956 1 Gd px
23 0.357418 1 Gd px 17 0.308763 1 Gd px
11 0.140378 1 Gd px 82 -0.093931 1 Gd fxxx
85 -0.088489 1 Gd fxyy 87 -0.088490 1 Gd fxzz
50 -0.054852 1 Gd dxx 72 -0.055091 1 Gd fxxx
Vector 28 Occ=1.000000D+00 E=-8.255918D-01
MO Center= 1.7D+00, 5.0D-09, 1.1D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.620246 2 Br s 122 0.453159 2 Br s
121 0.251318 2 Br s 50 0.090902 1 Gd dxx
123 0.077910 2 Br s 20 -0.076420 1 Gd px
157 -0.053481 2 Br dyy 159 -0.053481 2 Br dzz
8 -0.049439 1 Gd s 14 -0.046426 1 Gd px
Vector 29 Occ=1.000000D+00 E=-5.412064D-01
MO Center= -9.8D-01, -2.5D-07, -5.2D-07, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.485021 1 Gd fyzz 80 0.745901 1 Gd fyzz
90 0.538569 1 Gd fyzz 68 -0.494995 1 Gd fyyy
69 0.442061 1 Gd fyyz 78 -0.248627 1 Gd fyyy
100 0.224529 1 Gd fyzz 79 0.222040 1 Gd fyyz
88 -0.179517 1 Gd fyyy 89 0.160321 1 Gd fyyz
Vector 30 Occ=1.000000D+00 E=-5.412064D-01
MO Center= -9.8D-01, -2.5D-07, -5.2D-07, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.485035 1 Gd fyyz 79 0.745908 1 Gd fyyz
89 0.538575 1 Gd fyyz 71 -0.494981 1 Gd fzzz
70 -0.442065 1 Gd fyzz 81 -0.248620 1 Gd fzzz
99 0.224530 1 Gd fyyz 80 -0.222042 1 Gd fyzz
91 -0.179512 1 Gd fzzz 90 -0.160323 1 Gd fyzz
Vector 31 Occ=1.000000D+00 E=-5.384335D-01
MO Center= -9.9D-01, -1.3D-07, -3.1D-07, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.265840 1 Gd fxyy 67 -1.265744 1 Gd fxzz
75 0.636031 1 Gd fxyy 77 -0.635982 1 Gd fxzz
85 0.458041 1 Gd fxyy 87 -0.458006 1 Gd fxzz
95 0.187849 1 Gd fxyy 97 -0.187836 1 Gd fxzz
Vector 32 Occ=1.000000D+00 E=-5.384329D-01
MO Center= -9.9D-01, -1.5D-07, -2.7D-07, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.531584 1 Gd fxyz 76 1.272014 1 Gd fxyz
86 0.916047 1 Gd fxyz 96 0.375685 1 Gd fxyz
54 -0.026129 1 Gd dyz
Vector 33 Occ=1.000000D+00 E=-5.367717D-01
MO Center= -9.8D-01, -3.3D-08, -1.1D-08, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.547802 1 Gd fxxy 73 0.777822 1 Gd fxxy
83 0.562737 1 Gd fxxy 64 -0.399814 1 Gd fxxz
68 -0.387151 1 Gd fyyy 70 -0.387092 1 Gd fyzz
93 0.233282 1 Gd fxxy 74 -0.200920 1 Gd fxxz
78 -0.194365 1 Gd fyyy 80 -0.194335 1 Gd fyzz
Vector 34 Occ=1.000000D+00 E=-5.367715D-01
MO Center= -9.8D-01, -7.6D-08, -2.8D-07, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.547802 1 Gd fxxz 74 0.777821 1 Gd fxxz
84 0.562737 1 Gd fxxz 63 0.399814 1 Gd fxxy
69 -0.387055 1 Gd fyyz 71 -0.387164 1 Gd fzzz
94 0.233282 1 Gd fxxz 73 0.200920 1 Gd fxxy
79 -0.194316 1 Gd fyyz 81 -0.194371 1 Gd fzzz
Vector 35 Occ=1.000000D+00 E=-5.365238D-01
MO Center= -9.6D-01, -1.0D-07, -1.7D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.975139 1 Gd fxyy 67 0.975264 1 Gd fxzz
62 -0.649998 1 Gd fxxx 75 0.489573 1 Gd fxyy
77 0.489636 1 Gd fxzz 85 0.354252 1 Gd fxyy
87 0.354297 1 Gd fxzz 72 -0.326535 1 Gd fxxx
82 -0.235776 1 Gd fxxx 95 0.135766 1 Gd fxyy
Vector 36 Occ=1.000000D+00 E=-4.623987D-01
MO Center= 4.6D-01, -3.8D-07, -8.3D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.741323 1 Gd dxx 6 -0.652337 1 Gd s
53 0.456268 1 Gd dyy 55 0.456270 1 Gd dzz
105 -0.426057 1 Gd gxxyy 107 -0.426058 1 Gd gxxzz
8 -0.419952 1 Gd s 114 -0.333774 1 Gd gyyzz
5 0.331530 1 Gd s 1 0.302720 1 Gd s
Vector 37 Occ=1.000000D+00 E=-4.104099D-01
MO Center= 1.5D+00, -1.1D-06, -2.1D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.449120 1 Gd dxz 132 0.359862 2 Br pz
135 0.306321 2 Br pz 138 0.223602 2 Br pz
51 0.171234 1 Gd dxy 58 0.143437 1 Gd dxz
109 -0.141423 1 Gd gxyyz 111 -0.141423 1 Gd gxzzz
131 0.137197 2 Br py 104 -0.130166 1 Gd gxxxz
Vector 38 Occ=1.000000D+00 E=-4.104099D-01
MO Center= 1.5D+00, -3.5D-08, 2.8D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.449171 1 Gd dxy 131 0.359857 2 Br py
134 0.306318 2 Br py 137 0.223597 2 Br py
52 -0.171239 1 Gd dxz 57 0.143457 1 Gd dxy
108 -0.141438 1 Gd gxyyy 110 -0.141438 1 Gd gxyzz
132 -0.137196 2 Br pz 103 -0.130181 1 Gd gxxxy
Vector 39 Occ=1.000000D+00 E=-3.980574D-01
MO Center= -2.2D-01, -1.3D-06, -9.0D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.835728 1 Gd s 53 -0.808524 1 Gd dyy
55 -0.808500 1 Gd dzz 114 0.560689 1 Gd gyyzz
105 0.382225 1 Gd gxxyy 107 0.382218 1 Gd gxxzz
3 0.378749 1 Gd s 1 -0.366614 1 Gd s
8 0.364456 1 Gd s 5 -0.342032 1 Gd s
Vector 40 Occ=0.000000D+00 E=-3.168695D-01
MO Center= -9.9D-01, 5.0D-07, 1.5D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.931342 1 Gd dyy 55 -0.931360 1 Gd dzz
59 0.350841 1 Gd dyy 61 -0.350845 1 Gd dzz
105 -0.283398 1 Gd gxxyy 107 0.283407 1 Gd gxxzz
112 -0.268453 1 Gd gyyyy 116 0.268460 1 Gd gzzzz
35 -0.195936 1 Gd dyy 37 0.195932 1 Gd dzz
Vector 41 Occ=0.000000D+00 E=-3.168692D-01
MO Center= -9.9D-01, 1.3D-06, 7.7D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.862747 1 Gd dyz 60 0.701684 1 Gd dyz
106 -0.566832 1 Gd gxxyz 113 -0.536942 1 Gd gyyyz
115 -0.536942 1 Gd gyzzz 36 -0.391869 1 Gd dyz
48 0.142216 1 Gd dyz 96 -0.055525 1 Gd fxyz
66 0.046166 1 Gd fxyz
Vector 42 Occ=0.000000D+00 E=-2.995420D-01
MO Center= -9.2D-01, -9.8D-07, 8.7D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.719792 1 Gd dxy 57 0.684259 1 Gd dxy
103 -0.516294 1 Gd gxxxy 108 -0.495213 1 Gd gxyyy
110 -0.495213 1 Gd gxyzz 52 -0.440252 1 Gd dxz
33 -0.363776 1 Gd dxy 58 -0.175165 1 Gd dxz
137 -0.157680 2 Br py 131 -0.152119 2 Br py
Vector 43 Occ=0.000000D+00 E=-2.995420D-01
MO Center= -9.2D-01, 2.2D-06, 8.3D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.719806 1 Gd dxz 58 0.684264 1 Gd dxz
104 -0.516298 1 Gd gxxxz 109 -0.495217 1 Gd gxyyz
111 -0.495217 1 Gd gxzzz 51 0.440255 1 Gd dxy
34 -0.363778 1 Gd dxz 57 0.175165 1 Gd dxy
138 -0.157673 2 Br pz 132 -0.152108 2 Br pz
Vector 44 Occ=0.000000D+00 E=-2.796772D-01
MO Center= -1.1D+00, 2.9D-07, 9.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.019023 1 Gd dxx 56 0.500066 1 Gd dxx
102 -0.303312 1 Gd gxxxx 6 -0.298030 1 Gd s
123 0.292143 2 Br s 53 -0.279576 1 Gd dyy
55 -0.279580 1 Gd dzz 20 0.260919 1 Gd px
105 -0.220873 1 Gd gxxyy 107 -0.220872 1 Gd gxxzz
Vector 45 Occ=0.000000D+00 E=-2.104827D-01
MO Center= -1.8D+00, 1.4D-05, 2.1D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.477920 1 Gd s 6 1.265946 1 Gd s
50 -0.919149 1 Gd dxx 53 -0.788791 1 Gd dyy
55 -0.788790 1 Gd dzz 3 0.624484 1 Gd s
105 0.604711 1 Gd gxxyy 107 0.604711 1 Gd gxxzz
114 0.566729 1 Gd gyyzz 1 -0.508139 1 Gd s
Vector 46 Occ=0.000000D+00 E=-2.019484D-01
MO Center= -9.5D-01, -6.7D-06, 2.3D-06, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.699580 1 Gd py 30 0.449725 1 Gd py
51 0.416834 1 Gd dxy 21 -0.239691 1 Gd py
28 -0.187742 1 Gd pz 15 -0.150670 1 Gd py
18 -0.137720 1 Gd py 103 -0.138207 1 Gd gxxxy
108 -0.135056 1 Gd gxyyy 110 -0.135056 1 Gd gxyzz
Vector 47 Occ=0.000000D+00 E=-2.019483D-01
MO Center= -9.5D-01, -4.8D-06, -1.9D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.699580 1 Gd pz 31 0.449726 1 Gd pz
52 0.416834 1 Gd dxz 22 -0.239690 1 Gd pz
27 0.187742 1 Gd py 16 -0.150670 1 Gd pz
19 -0.137721 1 Gd pz 104 -0.138207 1 Gd gxxxz
109 -0.135056 1 Gd gxyyz 111 -0.135056 1 Gd gxzzz
Vector 48 Occ=0.000000D+00 E=-1.363669D-01
MO Center= 4.4D-01, 1.1D-07, 2.6D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.929814 1 Gd px 10 0.890402 1 Gd s
122 -0.621772 2 Br s 26 0.612742 1 Gd px
123 -0.499964 2 Br s 136 0.414133 2 Br px
53 -0.390450 1 Gd dyy 55 -0.390450 1 Gd dzz
50 0.333112 1 Gd dxx 9 0.323661 1 Gd s
Vector 49 Occ=0.000000D+00 E=-7.791076D-02
MO Center= -2.4D+00, 6.9D-06, 1.2D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.966747 1 Gd s 10 -2.729482 1 Gd s
53 -2.342246 1 Gd dyy 55 -2.342245 1 Gd dzz
50 -2.164677 1 Gd dxx 59 -1.786907 1 Gd dyy
61 -1.786907 1 Gd dzz 56 -1.775926 1 Gd dxx
114 1.321640 1 Gd gyyzz 105 1.262896 1 Gd gxxyy
Vector 50 Occ=0.000000D+00 E=-5.571297D-02
MO Center= 1.9D+00, 1.0D-06, 3.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.214403 2 Br pz 138 -0.600550 2 Br pz
28 -0.592373 1 Gd pz 132 -0.554784 2 Br pz
140 0.482710 2 Br py 52 -0.392893 1 Gd dxz
183 0.243483 2 Br fyyz 185 0.243483 2 Br fzzz
137 -0.238712 2 Br py 27 -0.235461 1 Gd py
Vector 51 Occ=0.000000D+00 E=-5.571296D-02
MO Center= 1.9D+00, -3.2D-06, 2.2D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.214402 2 Br py 137 -0.600550 2 Br py
27 -0.592374 1 Gd py 131 -0.554784 2 Br py
141 -0.482710 2 Br pz 51 -0.392892 1 Gd dxy
182 0.243483 2 Br fyyy 184 0.243483 2 Br fyzz
138 0.238711 2 Br pz 28 0.235461 1 Gd pz
Vector 52 Occ=0.000000D+00 E=-5.347578D-02
MO Center= 1.4D+00, 2.1D-06, -8.3D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.191343 2 Br s 10 -2.214818 1 Gd s
29 -1.571017 1 Gd px 160 -0.862036 2 Br dxx
130 -0.727053 2 Br px 163 -0.725957 2 Br dyy
165 -0.725957 2 Br dzz 121 -0.540119 2 Br s
9 0.537101 1 Gd s 136 -0.527189 2 Br px
Vector 53 Occ=0.000000D+00 E=-3.939190D-02
MO Center= -1.3D+00, -2.0D-06, 7.3D-07, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.765212 1 Gd py 27 -1.405656 1 Gd py
140 -0.976491 2 Br py 51 0.473636 1 Gd dxy
31 -0.446179 1 Gd pz 28 0.355297 1 Gd pz
137 0.319492 2 Br py 18 0.270485 1 Gd py
141 0.246820 2 Br pz 88 0.242905 1 Gd fyyy
Vector 54 Occ=0.000000D+00 E=-3.939187D-02
MO Center= -1.3D+00, -3.5D-06, -1.4D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.765212 1 Gd pz 28 -1.405657 1 Gd pz
141 -0.976489 2 Br pz 52 0.473636 1 Gd dxz
30 0.446179 1 Gd py 27 -0.355297 1 Gd py
138 0.319491 2 Br pz 19 0.270486 1 Gd pz
140 -0.246820 2 Br py 89 0.242906 1 Gd fyyz
Vector 55 Occ=0.000000D+00 E=-3.312668D-02
MO Center= 1.6D+00, -8.1D-07, -1.5D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.681692 2 Br s 9 -2.637383 1 Gd s
10 -2.554642 1 Gd s 139 -2.464888 2 Br px
29 -2.278632 1 Gd px 160 -1.121238 2 Br dxx
122 -1.071669 2 Br s 56 1.029033 1 Gd dxx
26 0.919622 1 Gd px 163 -0.898031 2 Br dyy
Vector 56 Occ=0.000000D+00 E=-1.275167D-02
MO Center= 3.2D-01, 6.9D-08, -9.1D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.248879 1 Gd s 26 2.064582 1 Gd px
123 -1.434556 2 Br s 29 -0.920816 1 Gd px
139 0.760364 2 Br px 53 -0.716188 1 Gd dyy
55 -0.716187 1 Gd dzz 136 0.681281 2 Br px
122 -0.510326 2 Br s 114 0.493342 1 Gd gyyzz
Vector 57 Occ=0.000000D+00 E= 8.599376D-03
MO Center= 1.4D+00, -5.4D-09, 2.2D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.741678 2 Br dyy 165 0.741678 2 Br dzz
53 0.685402 1 Gd dyy 55 -0.685403 1 Gd dzz
105 -0.294501 1 Gd gxxyy 107 0.294501 1 Gd gxxzz
112 -0.272173 1 Gd gyyyy 116 0.272173 1 Gd gzzzz
59 -0.211982 1 Gd dyy 61 0.211982 1 Gd dzz
Vector 58 Occ=0.000000D+00 E= 8.599460D-03
MO Center= 1.4D+00, 7.7D-09, 2.0D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -1.483358 2 Br dyz 54 1.370784 1 Gd dyz
106 -0.588991 1 Gd gxxyz 113 -0.544335 1 Gd gyyyz
115 -0.544335 1 Gd gyzzz 60 -0.423958 1 Gd dyz
96 -0.231206 1 Gd fxyz 152 -0.203680 2 Br dyz
146 0.170660 2 Br dyz 180 0.168570 2 Br fxyz
Vector 59 Occ=0.000000D+00 E= 5.819436D-02
MO Center= 1.2D+00, 1.8D-07, 4.5D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.502808 1 Gd dxz 162 1.476965 2 Br dxz
28 0.840611 1 Gd pz 51 0.764452 1 Gd dxy
161 0.751306 2 Br dxy 104 -0.556413 1 Gd gxxxz
109 -0.547299 1 Gd gxyyz 111 -0.547298 1 Gd gxzzz
27 0.427604 1 Gd py 31 -0.311765 1 Gd pz
Vector 60 Occ=0.000000D+00 E= 5.819436D-02
MO Center= 1.2D+00, -5.0D-08, 3.6D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.502808 1 Gd dxy 161 1.476965 2 Br dxy
27 0.840610 1 Gd py 52 -0.764452 1 Gd dxz
162 -0.751306 2 Br dxz 103 -0.556413 1 Gd gxxxy
108 -0.547298 1 Gd gxyyy 110 -0.547299 1 Gd gxyzz
28 -0.427604 1 Gd pz 30 -0.311764 1 Gd py
Vector 61 Occ=0.000000D+00 E= 8.483915D-02
MO Center= -1.4D+00, 9.3D-07, 1.4D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 33.977615 1 Gd s 53 -10.743119 1 Gd dyy
55 -10.743119 1 Gd dzz 50 -10.155298 1 Gd dxx
56 -9.164521 1 Gd dxx 59 -8.823008 1 Gd dyy
61 -8.823008 1 Gd dzz 8 7.367707 1 Gd s
114 5.719186 1 Gd gyyzz 105 5.503696 1 Gd gxxyy
Vector 62 Occ=0.000000D+00 E= 9.898184D-02
MO Center= -7.5D-01, -4.5D-07, -2.4D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.887964 1 Gd dyy 55 -1.887972 1 Gd dzz
59 -1.012623 1 Gd dyy 61 1.012615 1 Gd dzz
112 -0.769407 1 Gd gyyyy 116 0.769409 1 Gd gzzzz
105 -0.761720 1 Gd gxxyy 107 0.761724 1 Gd gxxzz
163 0.348972 2 Br dyy 165 -0.348972 2 Br dzz
Vector 63 Occ=0.000000D+00 E= 9.898255D-02
MO Center= -7.5D-01, -4.4D-07, -2.6D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.775885 1 Gd dyz 60 -2.025237 1 Gd dyz
113 -1.538784 1 Gd gyyyz 115 -1.538784 1 Gd gyzzz
106 -1.523412 1 Gd gxxyz 164 0.697939 2 Br dyz
48 -0.421778 1 Gd dyz 36 -0.355423 1 Gd dyz
96 0.236993 1 Gd fxyz 42 0.138163 1 Gd dyz
Vector 64 Occ=0.000000D+00 E= 1.312819D-01
MO Center= 2.8D+00, -5.9D-09, 7.9D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.581270 1 Gd s 123 -4.167711 2 Br s
26 3.796243 1 Gd px 139 2.703410 2 Br px
160 -2.087304 2 Br dxx 130 -1.553203 2 Br px
56 1.527169 1 Gd dxx 50 -1.107202 1 Gd dxx
176 1.102496 2 Br fxxx 127 -0.979824 2 Br px
Vector 65 Occ=0.000000D+00 E= 1.537179D-01
MO Center= -8.1D-01, -5.7D-07, 4.2D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.184246 1 Gd dxy 57 -2.725650 1 Gd dxy
161 -1.329779 2 Br dxy 103 -1.277155 1 Gd gxxxy
108 -1.238036 1 Gd gxyyy 110 -1.238037 1 Gd gxyzz
52 -0.797124 1 Gd dxz 58 0.682322 1 Gd dxz
27 -0.627310 1 Gd py 140 0.609001 2 Br py
Vector 66 Occ=0.000000D+00 E= 1.537179D-01
MO Center= -8.1D-01, -3.1D-07, -1.2D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.184247 1 Gd dxz 58 -2.725650 1 Gd dxz
162 -1.329779 2 Br dxz 104 -1.277155 1 Gd gxxxz
109 -1.238037 1 Gd gxyyz 111 -1.238037 1 Gd gxzzz
51 0.797124 1 Gd dxy 57 -0.682322 1 Gd dxy
28 -0.627310 1 Gd pz 141 0.609002 2 Br pz
Vector 67 Occ=0.000000D+00 E= 1.606799D-01
MO Center= 5.2D-01, 1.1D-06, 1.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.128828 2 Br s 9 5.760258 1 Gd s
163 -2.765775 2 Br dyy 165 -2.765775 2 Br dzz
50 -2.621987 1 Gd dxx 160 -2.441674 2 Br dxx
10 -2.380682 1 Gd s 59 -2.033271 1 Gd dyy
61 -2.033272 1 Gd dzz 136 1.470274 2 Br px
Vector 68 Occ=0.000000D+00 E= 1.750084D-01
MO Center= 1.9D+00, -3.0D-06, -8.9D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.059598 2 Br pz 132 2.944980 2 Br pz
183 -2.104358 2 Br fyyz 185 -2.104359 2 Br fzzz
178 -2.085178 2 Br fxxz 129 1.814315 2 Br pz
141 -1.520119 2 Br pz 135 -1.440884 2 Br pz
137 1.347784 2 Br py 168 -1.180408 2 Br fxxz
Vector 69 Occ=0.000000D+00 E= 1.750084D-01
MO Center= 1.9D+00, 2.5D-06, -1.1D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 4.059598 2 Br py 131 2.944981 2 Br py
182 -2.104359 2 Br fyyy 184 -2.104358 2 Br fyzz
177 -2.085178 2 Br fxxy 128 1.814316 2 Br py
140 -1.520119 2 Br py 134 -1.440884 2 Br py
138 -1.347784 2 Br pz 167 -1.180408 2 Br fxxy
Vector 70 Occ=0.000000D+00 E= 1.913725D-01
MO Center= 3.1D-02, -7.8D-07, -5.1D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 10.375054 2 Br s 9 -7.527893 1 Gd s
50 3.396392 1 Gd dxx 160 -2.698041 2 Br dxx
59 2.391656 1 Gd dyy 61 2.391657 1 Gd dzz
163 -2.377760 2 Br dyy 165 -2.377761 2 Br dzz
29 -2.213474 1 Gd px 10 -2.068849 1 Gd s
Vector 71 Occ=0.000000D+00 E= 2.797197D-01
MO Center= 3.6D-01, -9.7D-08, -2.9D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.586415 2 Br px 26 8.039503 1 Gd px
56 5.561506 1 Gd dxx 122 -4.672964 2 Br s
160 -4.271312 2 Br dxx 179 -2.854980 2 Br fxyy
181 -2.854980 2 Br fxzz 130 2.500668 2 Br px
176 -2.504674 2 Br fxxx 20 1.601348 1 Gd px
Vector 72 Occ=0.000000D+00 E= 3.703804D-01
MO Center= -1.2D-01, 1.8D-06, -1.2D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.109483 1 Gd py 93 -2.951342 1 Gd fxxy
24 2.610144 1 Gd py 88 -2.370503 1 Gd fyyy
90 -2.370504 1 Gd fyzz 83 -2.304721 1 Gd fxxy
98 -2.181174 1 Gd fyyy 100 -2.181165 1 Gd fyzz
27 1.729889 1 Gd py 18 -1.403371 1 Gd py
Vector 73 Occ=0.000000D+00 E= 3.703804D-01
MO Center= -1.2D-01, 7.8D-07, 4.2D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.109480 1 Gd pz 94 -2.951342 1 Gd fxxz
25 2.610142 1 Gd pz 89 -2.370503 1 Gd fyyz
91 -2.370502 1 Gd fzzz 84 -2.304719 1 Gd fxxz
99 -2.181165 1 Gd fyyz 101 -2.181171 1 Gd fzzz
28 1.729887 1 Gd pz 19 -1.403370 1 Gd pz
Vector 74 Occ=0.000000D+00 E= 3.808122D-01
MO Center= 1.1D+00, -1.4D-06, -3.8D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.126342 1 Gd s 136 5.409108 2 Br px
160 -3.659225 2 Br dxx 123 -3.137730 2 Br s
26 2.949155 1 Gd px 20 -2.884056 1 Gd px
59 -2.368847 1 Gd dyy 61 -2.368847 1 Gd dzz
8 -2.175299 1 Gd s 23 -1.911174 1 Gd px
Vector 75 Occ=0.000000D+00 E= 4.069227D-01
MO Center= -2.0D-01, 7.3D-11, -1.0D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.318104 1 Gd fxyz 180 -1.517636 2 Br fxyz
66 -0.783402 1 Gd fxyz 158 -0.604275 2 Br dyz
86 -0.350630 1 Gd fxyz 170 0.244836 2 Br fxyz
164 0.201472 2 Br dyz 76 -0.182182 1 Gd fxyz
146 0.129363 2 Br dyz 152 -0.097763 2 Br dyz
Vector 76 Occ=0.000000D+00 E= 4.069228D-01
MO Center= -2.0D-01, -5.0D-09, -3.3D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.659052 1 Gd fxyy 97 -1.659050 1 Gd fxzz
179 -0.758816 2 Br fxyy 181 0.758818 2 Br fxzz
65 -0.391701 1 Gd fxyy 67 0.391701 1 Gd fxzz
157 -0.302140 2 Br dyy 159 0.302140 2 Br dzz
85 -0.175314 1 Gd fxyy 87 0.175315 1 Gd fxzz
Vector 77 Occ=0.000000D+00 E= 4.177945D-01
MO Center= -9.6D-01, -3.9D-08, -2.3D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.853387 1 Gd fyzz 99 1.555399 1 Gd fyyz
98 -0.617851 1 Gd fyyy 101 -0.518503 1 Gd fzzz
70 -0.427978 1 Gd fyzz 69 -0.359166 1 Gd fyyz
184 0.212371 2 Br fyzz 90 -0.194817 1 Gd fyzz
183 0.178224 2 Br fyyz 89 -0.163488 1 Gd fyyz
Vector 78 Occ=0.000000D+00 E= 4.177945D-01
MO Center= -9.6D-01, -3.9D-08, -2.3D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.853402 1 Gd fyyz 100 -1.555397 1 Gd fyzz
101 -0.617836 1 Gd fzzz 98 0.518505 1 Gd fyyy
69 -0.427978 1 Gd fyyz 70 0.359166 1 Gd fyzz
183 0.212369 2 Br fyyz 89 -0.194805 1 Gd fyyz
184 -0.178225 2 Br fyzz 90 0.163490 1 Gd fyzz
Vector 79 Occ=0.000000D+00 E= 4.327685D-01
MO Center= 5.3D-01, 1.0D-05, -5.0D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.415532 1 Gd py 98 -2.206670 1 Gd fyyy
100 -2.206752 1 Gd fyzz 24 2.165805 1 Gd py
161 2.161196 2 Br dxy 27 2.128650 1 Gd py
83 -2.047762 1 Gd fxxy 88 -1.952125 1 Gd fyyy
90 -1.952117 1 Gd fyzz 155 -1.473486 2 Br dxy
Vector 80 Occ=0.000000D+00 E= 4.327686D-01
MO Center= 5.3D-01, 6.1D-06, 2.6D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.415536 1 Gd pz 99 -2.206741 1 Gd fyyz
101 -2.206676 1 Gd fzzz 25 2.165807 1 Gd pz
162 2.161195 2 Br dxz 28 2.128651 1 Gd pz
84 -2.047764 1 Gd fxxz 89 -1.952121 1 Gd fyyz
91 -1.952127 1 Gd fzzz 156 -1.473486 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 4.331022D-01
MO Center= 1.7D+00, 1.4D-07, -2.3D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.178291 2 Br dyz 164 -1.879414 2 Br dyz
96 0.852950 1 Gd fxyz 180 -0.824716 2 Br fxyz
146 -0.326602 2 Br dyz 60 0.255112 1 Gd dyz
66 -0.180326 1 Gd fxyz 152 0.137426 2 Br dyz
113 -0.119871 1 Gd gyyyz 115 -0.119871 1 Gd gyzzz
Vector 82 Occ=0.000000D+00 E= 4.331022D-01
MO Center= 1.7D+00, 1.5D-08, -2.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.089144 2 Br dyy 159 -1.089145 2 Br dzz
163 -0.939707 2 Br dyy 165 0.939707 2 Br dzz
95 0.426482 1 Gd fxyy 97 -0.426476 1 Gd fxzz
179 -0.412361 2 Br fxyy 181 0.412361 2 Br fxzz
145 -0.163301 2 Br dyy 147 0.163301 2 Br dzz
Vector 83 Occ=0.000000D+00 E= 4.358043D-01
MO Center= -1.6D+00, -1.7D-05, -2.2D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 25.990691 1 Gd s 56 -8.427809 1 Gd dxx
59 -8.169848 1 Gd dyy 61 -8.169849 1 Gd dzz
50 -3.333826 1 Gd dxx 53 -3.290246 1 Gd dyy
55 -3.290246 1 Gd dzz 20 2.594997 1 Gd px
10 -2.369255 1 Gd s 8 -1.707378 1 Gd s
Vector 84 Occ=0.000000D+00 E= 5.201103D-01
MO Center= 7.2D-01, -1.0D-06, 8.6D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.301387 2 Br dxy 177 1.190673 2 Br fxxy
93 1.015791 1 Gd fxxy 161 -0.910259 2 Br dxy
131 -0.851733 2 Br py 156 -0.777429 2 Br dxz
178 -0.711290 2 Br fxxz 98 -0.672922 1 Gd fyyy
100 -0.672929 1 Gd fyzz 137 -0.650655 2 Br py
Vector 85 Occ=0.000000D+00 E= 5.201103D-01
MO Center= 7.2D-01, 2.7D-07, 6.2D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.301386 2 Br dxz 178 1.190673 2 Br fxxz
94 1.015789 1 Gd fxxz 162 -0.910258 2 Br dxz
132 -0.851733 2 Br pz 155 0.777429 2 Br dxy
177 0.711290 2 Br fxxy 99 -0.672930 1 Gd fyyz
101 -0.672925 1 Gd fzzz 138 -0.650655 2 Br pz
Vector 86 Occ=0.000000D+00 E= 5.227895D-01
MO Center= 9.7D-01, 6.5D-07, -1.4D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.083462 1 Gd px 123 -3.724825 2 Br s
20 3.314276 1 Gd px 56 2.867745 1 Gd dxx
95 -2.632604 1 Gd fxyy 97 -2.632604 1 Gd fxzz
136 2.596939 2 Br px 160 -2.393065 2 Br dxx
130 -2.264119 2 Br px 23 2.054847 1 Gd px
Vector 87 Occ=0.000000D+00 E= 6.019816D-01
MO Center= 1.8D+00, -2.2D-08, -7.7D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.372466 2 Br fyyz 184 1.003126 2 Br fyzz
185 -0.790825 2 Br fzzz 182 -0.334376 2 Br fyyy
173 -0.288002 2 Br fyyz 99 -0.273671 1 Gd fyyz
109 0.155239 1 Gd gxyyz 174 -0.121773 2 Br fyzz
100 -0.115714 1 Gd fyzz 175 0.096000 2 Br fzzz
Vector 88 Occ=0.000000D+00 E= 6.019816D-01
MO Center= 1.8D+00, -2.2D-08, -7.7D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.372466 2 Br fyzz 183 -1.003126 2 Br fyyz
182 -0.790825 2 Br fyyy 185 0.334377 2 Br fzzz
174 -0.288002 2 Br fyzz 100 -0.273671 1 Gd fyzz
110 0.155239 1 Gd gxyzz 173 0.121773 2 Br fyyz
99 0.115713 1 Gd fyyz 172 0.096000 2 Br fyyy
Vector 89 Occ=0.000000D+00 E= 6.561418D-01
MO Center= 1.1D+00, -2.2D-09, -3.8D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.874166 2 Br fxyz 96 2.090320 1 Gd fxyz
106 -0.527821 1 Gd gxxyz 66 -0.459322 1 Gd fxyz
170 -0.390247 2 Br fxyz 60 0.386825 1 Gd dyz
164 -0.387956 2 Br dyz 158 0.260929 2 Br dyz
54 -0.221824 1 Gd dyz 113 0.174044 1 Gd gyyyz
Vector 90 Occ=0.000000D+00 E= 6.561418D-01
MO Center= 1.1D+00, -6.6D-09, -3.7D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.937083 2 Br fxyy 181 -1.937082 2 Br fxzz
95 1.045160 1 Gd fxyy 97 -1.045159 1 Gd fxzz
105 -0.263894 1 Gd gxxyy 107 0.263893 1 Gd gxxzz
65 -0.229661 1 Gd fxyy 67 0.229661 1 Gd fxzz
169 -0.195123 2 Br fxyy 171 0.195124 2 Br fxzz
Vector 91 Occ=0.000000D+00 E= 7.112988D-01
MO Center= 6.3D-02, 4.2D-08, 6.9D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.331645 2 Br px 26 3.749327 1 Gd px
123 3.639762 2 Br s 56 3.531315 1 Gd dxx
160 -2.567343 2 Br dxx 130 2.094841 2 Br px
163 -2.084529 2 Br dyy 165 -2.084529 2 Br dzz
95 -1.737401 1 Gd fxyy 97 -1.737403 1 Gd fxzz
Vector 92 Occ=0.000000D+00 E= 7.915382D-01
MO Center= 1.8D+00, 4.3D-06, 1.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.858769 2 Br pz 129 5.176199 2 Br pz
183 -5.173253 2 Br fyyz 185 -5.173253 2 Br fzzz
178 -4.909673 2 Br fxxz 138 4.581658 2 Br pz
131 3.347852 2 Br py 173 -2.815870 2 Br fyyz
175 -2.815869 2 Br fzzz 168 -2.799285 2 Br fxxz
Vector 93 Occ=0.000000D+00 E= 7.915383D-01
MO Center= 1.8D+00, -4.3D-06, 1.7D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.858769 2 Br py 128 5.176199 2 Br py
182 -5.173252 2 Br fyyy 184 -5.173253 2 Br fyzz
177 -4.909674 2 Br fxxy 137 4.581658 2 Br py
132 -3.347852 2 Br pz 172 -2.815869 2 Br fyyy
174 -2.815870 2 Br fyzz 167 -2.799285 2 Br fxxy
Vector 94 Occ=0.000000D+00 E= 8.039183D-01
MO Center= 2.4D+00, -1.2D-07, -1.4D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.854193 2 Br s 130 -7.837472 2 Br px
123 7.772804 2 Br s 176 4.533286 2 Br fxxx
121 -4.395425 2 Br s 127 -4.130752 2 Br px
136 -3.759839 2 Br px 154 -3.763202 2 Br dxx
163 -3.752613 2 Br dyy 165 -3.752613 2 Br dzz
Vector 95 Occ=0.000000D+00 E= 8.451631D-01
MO Center= 6.7D-01, 2.1D-07, -2.1D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.900784 2 Br fxxz 94 1.785773 1 Gd fxxz
177 1.630581 2 Br fxxy 93 -1.531919 1 Gd fxxy
162 1.309416 2 Br dxz 58 1.213285 1 Gd dxz
161 -1.123278 2 Br dxy 57 -1.040812 1 Gd dxy
138 -0.776718 2 Br pz 183 0.719834 2 Br fyyz
Vector 96 Occ=0.000000D+00 E= 8.451631D-01
MO Center= 6.7D-01, -1.4D-07, -1.6D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -1.900784 2 Br fxxy 93 1.785773 1 Gd fxxy
178 -1.630582 2 Br fxxz 94 1.531919 1 Gd fxxz
161 1.309416 2 Br dxy 57 1.213285 1 Gd dxy
162 1.123278 2 Br dxz 58 1.040812 1 Gd dxz
137 -0.776718 2 Br py 182 0.719833 2 Br fyyy
Vector 97 Occ=0.000000D+00 E= 9.116867D-01
MO Center= 1.3D+00, -7.9D-08, -7.9D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.193787 2 Br px 130 5.931322 2 Br px
179 -5.862799 2 Br fxyy 181 -5.862799 2 Br fxzz
160 -5.582481 2 Br dxx 26 4.209984 1 Gd px
123 3.666122 2 Br s 176 -3.363081 2 Br fxxx
127 3.128726 2 Br px 56 2.527773 1 Gd dxx
Vector 98 Occ=0.000000D+00 E= 1.011116D+00
MO Center= 4.4D-01, 8.5D-09, -3.4D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -5.426060 2 Br px 123 5.051946 2 Br s
26 -4.157721 1 Gd px 8 3.796094 1 Gd s
56 -3.398650 1 Gd dxx 92 -3.409337 1 Gd fxxx
9 -3.177244 1 Gd s 23 3.078989 1 Gd px
53 -2.797285 1 Gd dyy 55 -2.797285 1 Gd dzz
Vector 99 Occ=0.000000D+00 E= 1.405761D+00
MO Center= -9.8D-01, -1.6D-07, -1.6D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.419850 1 Gd gyyzz 112 -0.748112 1 Gd gyyyy
116 -0.748110 1 Gd gzzzz 7 0.063600 1 Gd s
Vector 100 Occ=0.000000D+00 E= 1.405762D+00
MO Center= -9.8D-01, -1.6D-07, -1.6D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958042 1 Gd gyyyz 115 -2.958038 1 Gd gyzzz
Vector 101 Occ=0.000000D+00 E= 1.417071D+00
MO Center= -9.6D-01, -1.3D-07, -1.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.104367 1 Gd gxyyz 111 -2.034819 1 Gd gxzzz
110 1.382685 1 Gd gxyzz 108 -0.460903 1 Gd gxyyy
173 -0.172234 2 Br fyyz 175 0.057410 2 Br fzzz
174 -0.039013 2 Br fyzz 99 0.027573 1 Gd fyyz
Vector 102 Occ=0.000000D+00 E= 1.417071D+00
MO Center= -9.6D-01, -1.3D-07, -1.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.104365 1 Gd gxyzz 108 -2.034821 1 Gd gxyyy
109 -1.382687 1 Gd gxyyz 111 0.460901 1 Gd gxzzz
174 -0.172235 2 Br fyzz 172 0.057410 2 Br fyyy
173 0.039012 2 Br fyyz 100 0.027572 1 Gd fyzz
Vector 103 Occ=0.000000D+00 E= 1.432599D+00
MO Center= -3.4D-01, 5.1D-07, 6.5D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -7.517409 2 Br s 8 6.918621 1 Gd s
50 -5.660953 1 Gd dxx 9 -5.211300 1 Gd s
114 4.932515 1 Gd gyyzz 130 -4.808073 2 Br px
53 -4.243251 1 Gd dyy 55 -4.243250 1 Gd dzz
102 3.918161 1 Gd gxxxx 123 -3.212598 2 Br s
Vector 104 Occ=0.000000D+00 E= 1.440805D+00
MO Center= -7.8D-01, -9.2D-08, -1.1D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.228114 1 Gd gxxyy 107 -3.228094 1 Gd gxxzz
112 -0.593837 1 Gd gyyyy 116 0.593855 1 Gd gzzzz
169 0.363648 2 Br fxyy 171 -0.363635 2 Br fxzz
151 -0.132798 2 Br dyy 153 0.132801 2 Br dzz
179 0.119355 2 Br fxyy 181 -0.119346 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 1.440805D+00
MO Center= -7.8D-01, -8.8D-08, -1.2D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.456167 1 Gd gxxyz 113 -1.187728 1 Gd gyyyz
115 -1.187739 1 Gd gyzzz 170 0.727283 2 Br fxyz
152 -0.265600 2 Br dyz 180 0.238700 2 Br fxyz
158 0.230918 2 Br dyz 164 -0.184745 2 Br dyz
54 0.149998 1 Gd dyz 96 0.143241 1 Gd fxyz
Vector 106 Occ=0.000000D+00 E= 1.489600D+00
MO Center= -4.1D-01, 2.1D-07, -1.1D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.269255 1 Gd gxxxy 24 1.912088 1 Gd py
131 1.837054 2 Br py 21 1.818463 1 Gd py
108 -1.715521 1 Gd gxyyy 110 -1.715544 1 Gd gxyzz
177 -1.592234 2 Br fxxy 88 -1.347548 1 Gd fyyy
90 -1.347549 1 Gd fyzz 83 -1.029573 1 Gd fxxy
Vector 107 Occ=0.000000D+00 E= 1.489600D+00
MO Center= -4.1D-01, -6.1D-08, -1.4D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.269256 1 Gd gxxxz 25 1.912084 1 Gd pz
132 1.837053 2 Br pz 22 1.818460 1 Gd pz
109 -1.715538 1 Gd gxyyz 111 -1.715522 1 Gd gxzzz
178 -1.592234 2 Br fxxz 89 -1.347546 1 Gd fyyz
91 -1.347546 1 Gd fzzz 84 -1.029571 1 Gd fxxz
Vector 108 Occ=0.000000D+00 E= 1.499369D+00
MO Center= -1.1D+00, 1.9D-06, 2.5D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.253836 1 Gd s 9 -11.459333 1 Gd s
105 9.453091 1 Gd gxxyy 107 9.453091 1 Gd gxxzz
53 -8.102531 1 Gd dyy 55 -8.102531 1 Gd dzz
114 8.109616 1 Gd gyyzz 50 -7.271682 1 Gd dxx
59 4.053113 1 Gd dyy 61 4.053112 1 Gd dzz
Vector 109 Occ=0.000000D+00 E= 1.590077D+00
MO Center= -5.4D-01, 9.7D-07, 7.5D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.185608 1 Gd px 20 8.995361 1 Gd px
82 -6.685056 1 Gd fxxx 85 -6.655056 1 Gd fxyy
87 -6.655056 1 Gd fxzz 92 -5.681654 1 Gd fxxx
95 -5.292316 1 Gd fxyy 97 -5.292316 1 Gd fxzz
17 -4.994147 1 Gd px 9 2.972509 1 Gd s
Vector 110 Occ=0.000000D+00 E= 1.600090D+00
MO Center= -9.5D-01, -1.3D-06, 1.3D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 12.902991 1 Gd py 21 10.601579 1 Gd py
83 -7.912944 1 Gd fxxy 88 -7.808961 1 Gd fyyy
90 -7.808955 1 Gd fyzz 93 -6.432041 1 Gd fxxy
98 -6.342500 1 Gd fyyy 100 -6.342500 1 Gd fyzz
18 -5.866806 1 Gd py 25 -3.452010 1 Gd pz
Vector 111 Occ=0.000000D+00 E= 1.600090D+00
MO Center= -9.5D-01, -2.8D-07, -3.0D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.902991 1 Gd pz 22 10.601579 1 Gd pz
84 -7.912944 1 Gd fxxz 89 -7.808955 1 Gd fyyz
91 -7.808961 1 Gd fzzz 94 -6.432041 1 Gd fxxz
99 -6.342501 1 Gd fyyz 101 -6.342500 1 Gd fzzz
19 -5.866807 1 Gd pz 24 3.452011 1 Gd py
Vector 112 Occ=0.000000D+00 E= 1.663498D+00
MO Center= -9.0D-01, -6.9D-07, -6.1D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.287674 1 Gd dyy 49 -1.287674 1 Gd dzz
53 -0.635378 1 Gd dyy 55 0.635383 1 Gd dzz
59 0.407210 1 Gd dyy 61 -0.407209 1 Gd dzz
112 -0.356988 1 Gd gyyyy 116 0.356986 1 Gd gzzzz
35 -0.346926 1 Gd dyy 37 0.346926 1 Gd dzz
Vector 113 Occ=0.000000D+00 E= 1.663499D+00
MO Center= -9.0D-01, -6.6D-07, -6.7D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.575339 1 Gd dyz 54 -1.270729 1 Gd dyz
60 0.814418 1 Gd dyz 113 -0.713994 1 Gd gyyyz
115 -0.713995 1 Gd gyzzz 36 -0.693852 1 Gd dyz
42 -0.571794 1 Gd dyz 152 0.478705 2 Br dyz
106 -0.450203 1 Gd gxxyz 158 -0.415088 2 Br dyz
Vector 114 Occ=0.000000D+00 E= 1.667848D+00
MO Center= -3.5D-01, -2.8D-07, 2.5D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.940085 1 Gd dxy 108 -1.437666 1 Gd gxyyy
110 -1.437674 1 Gd gxyzz 149 -1.179690 2 Br dxy
155 1.125288 2 Br dxy 57 0.883246 1 Gd dxy
103 -0.719054 1 Gd gxxxy 33 -0.597722 1 Gd dxy
167 0.598201 2 Br fxxy 131 0.454867 2 Br py
Vector 115 Occ=0.000000D+00 E= 1.667848D+00
MO Center= -3.5D-01, -4.1D-08, -4.6D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.940085 1 Gd dxz 109 -1.437674 1 Gd gxyyz
111 -1.437666 1 Gd gxzzz 150 -1.179690 2 Br dxz
156 1.125288 2 Br dxz 58 0.883246 1 Gd dxz
104 -0.719053 1 Gd gxxxz 34 -0.597722 1 Gd dxz
168 0.598200 2 Br fxxz 132 0.454868 2 Br pz
Vector 116 Occ=0.000000D+00 E= 1.741132D+00
MO Center= 1.4D+00, 1.2D-08, 4.3D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 56.193909 2 Br s 121 -17.636139 2 Br s
157 -16.784188 2 Br dyy 159 -16.784190 2 Br dzz
154 -16.433606 2 Br dxx 123 12.633704 2 Br s
160 -9.961219 2 Br dxx 163 -8.977610 2 Br dyy
165 -8.977609 2 Br dzz 130 -6.021879 2 Br px
Vector 117 Occ=0.000000D+00 E= 1.762368D+00
MO Center= 1.7D+00, -2.5D-08, 2.1D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.340204 2 Br dyy 153 -1.340210 2 Br dzz
157 -1.318662 2 Br dyy 159 1.318624 2 Br dzz
105 0.803880 1 Gd gxxyy 107 -0.803881 1 Gd gxxzz
163 0.548047 2 Br dyy 165 -0.548067 2 Br dzz
53 -0.407879 1 Gd dyy 55 0.407883 1 Gd dzz
Vector 118 Occ=0.000000D+00 E= 1.762368D+00
MO Center= 1.7D+00, -2.3D-08, 2.1D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.680413 2 Br dyz 158 -2.637286 2 Br dyz
106 1.607774 1 Gd gxxyz 164 1.096114 2 Br dyz
54 -0.815782 1 Gd dyz 146 -0.783237 2 Br dyz
113 0.674428 1 Gd gyyyz 115 0.674428 1 Gd gyzzz
170 -0.255435 2 Br fxyz 60 -0.206898 1 Gd dyz
Vector 119 Occ=0.000000D+00 E= 1.805002D+00
MO Center= 1.8D+00, -6.3D-09, -2.5D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.340993 2 Br fyyz 183 -2.228285 2 Br fyyz
175 -1.113661 2 Br fzzz 174 0.811441 2 Br fyzz
185 0.742766 2 Br fzzz 184 -0.541193 2 Br fyzz
109 0.427825 1 Gd gxyyz 172 -0.270479 2 Br fyyy
182 0.180399 2 Br fyyy 111 -0.142610 1 Gd gxzzz
Vector 120 Occ=0.000000D+00 E= 1.805002D+00
MO Center= 1.8D+00, -6.3D-09, -2.5D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.340993 2 Br fyzz 184 -2.228285 2 Br fyzz
172 -1.113661 2 Br fyyy 173 -0.811440 2 Br fyyz
182 0.742766 2 Br fyyy 183 0.541193 2 Br fyyz
110 0.427825 1 Gd gxyzz 175 0.270479 2 Br fzzz
185 -0.180399 2 Br fzzz 108 -0.142610 1 Gd gxyyy
Vector 121 Occ=0.000000D+00 E= 1.821256D+00
MO Center= 8.6D-01, -5.0D-08, 3.0D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 45.216411 2 Br s 121 -14.435247 2 Br s
154 -14.338422 2 Br dxx 157 -12.975105 2 Br dyy
159 -12.975106 2 Br dzz 123 12.031492 2 Br s
163 -8.171767 2 Br dyy 165 -8.171766 2 Br dzz
160 -7.646954 2 Br dxx 23 6.624099 1 Gd px
Vector 122 Occ=0.000000D+00 E= 1.827755D+00
MO Center= 1.7D+00, -8.9D-08, 4.2D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.552429 2 Br fxyz 180 -3.916009 2 Br fxyz
106 -1.113803 1 Gd gxxyz 86 -0.740151 1 Gd fxyz
113 0.363077 1 Gd gyyyz 115 0.363077 1 Gd gyzzz
66 0.302051 1 Gd fxyz 54 -0.241593 1 Gd dyz
158 -0.203436 2 Br dyz 152 0.188284 2 Br dyz
Vector 123 Occ=0.000000D+00 E= 1.827755D+00
MO Center= 1.7D+00, -8.7D-08, 4.1D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.776214 2 Br fxyy 171 -2.776214 2 Br fxzz
179 -1.958004 2 Br fxyy 181 1.958004 2 Br fxzz
105 -0.556912 1 Gd gxxyy 107 0.556912 1 Gd gxxzz
85 -0.370078 1 Gd fxyy 87 0.370075 1 Gd fxzz
112 0.181528 1 Gd gyyyy 116 -0.181527 1 Gd gzzzz
Vector 124 Occ=0.000000D+00 E= 1.877156D+00
MO Center= 1.2D+00, 7.2D-08, -6.9D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.983187 1 Gd gxxxz 52 -2.383840 1 Gd dxz
156 2.334139 2 Br dxz 150 -2.117872 2 Br dxz
132 -2.024061 2 Br pz 162 -1.366178 2 Br dxz
109 1.342944 1 Gd gxyyz 111 1.342943 1 Gd gxzzz
25 -1.288251 1 Gd pz 84 1.234834 1 Gd fxxz
Vector 125 Occ=0.000000D+00 E= 1.877156D+00
MO Center= 1.2D+00, 8.3D-08, -6.4D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.983188 1 Gd gxxxy 51 -2.383840 1 Gd dxy
155 2.334140 2 Br dxy 149 -2.117873 2 Br dxy
131 -2.024063 2 Br py 161 -1.366178 2 Br dxy
108 1.342944 1 Gd gxyyy 110 1.342945 1 Gd gxyzz
24 -1.288250 1 Gd py 83 1.234834 1 Gd fxxy
Vector 126 Occ=0.000000D+00 E= 1.924025D+00
MO Center= 1.4D+00, -2.7D-07, -5.8D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.058802 2 Br fxxz 178 -2.629723 2 Br fxxz
104 1.989951 1 Gd gxxxz 167 1.762894 2 Br fxxy
52 -1.709558 1 Gd dxz 177 -1.515601 2 Br fxxy
109 1.351334 1 Gd gxyyz 111 1.351333 1 Gd gxzzz
103 1.146877 1 Gd gxxxy 51 -0.985277 1 Gd dxy
Vector 127 Occ=0.000000D+00 E= 1.924025D+00
MO Center= 1.4D+00, 1.9D-07, -1.8D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.058803 2 Br fxxy 177 -2.629724 2 Br fxxy
103 1.989949 1 Gd gxxxy 168 -1.762894 2 Br fxxz
51 -1.709556 1 Gd dxy 178 1.515601 2 Br fxxz
108 1.351332 1 Gd gxyyy 110 1.351333 1 Gd gxyzz
104 -1.146877 1 Gd gxxxz 52 0.985277 1 Gd dxz
Vector 128 Occ=0.000000D+00 E= 2.036924D+00
MO Center= 1.6D+00, -4.3D-08, -3.5D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.115117 2 Br s 136 -5.898235 2 Br px
121 -4.904985 2 Br s 154 -4.713260 2 Br dxx
179 4.709613 2 Br fxyy 181 4.709612 2 Br fxzz
157 -4.622159 2 Br dyy 159 -4.622160 2 Br dzz
123 4.580167 2 Br s 130 -3.952075 2 Br px
Vector 129 Occ=0.000000D+00 E= 2.126822D+00
MO Center= 1.8D+00, -8.3D-08, -3.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.356046 2 Br pz 129 14.531115 2 Br pz
135 -8.518826 2 Br pz 178 -8.204727 2 Br fxxz
183 -8.221872 2 Br fyyz 185 -8.221871 2 Br fzzz
131 7.736968 2 Br py 168 -7.226566 2 Br fxxz
173 -7.099143 2 Br fyyz 175 -7.099145 2 Br fzzz
Vector 130 Occ=0.000000D+00 E= 2.126822D+00
MO Center= 1.8D+00, 7.3D-08, -5.7D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.356046 2 Br py 128 14.531115 2 Br py
134 -8.518826 2 Br py 177 -8.204727 2 Br fxxy
182 -8.221871 2 Br fyyy 184 -8.221872 2 Br fyzz
132 -7.736968 2 Br pz 167 -7.226566 2 Br fxxy
172 -7.099145 2 Br fyyy 174 -7.099143 2 Br fyzz
Vector 131 Occ=0.000000D+00 E= 2.138231D+00
MO Center= -9.8D-01, -2.4D-07, -2.5D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.782793 1 Gd fyzz 100 -1.479000 1 Gd fyzz
89 1.460745 1 Gd fyyz 88 -0.927612 1 Gd fyyy
70 -0.896856 1 Gd fyzz 99 -0.776357 1 Gd fyyz
80 -0.571261 1 Gd fyzz 98 0.493008 1 Gd fyyy
91 -0.486922 1 Gd fzzz 69 -0.470778 1 Gd fyyz
Vector 132 Occ=0.000000D+00 E= 2.138231D+00
MO Center= -9.8D-01, -2.4D-07, -2.5D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.782795 1 Gd fyyz 99 -1.478999 1 Gd fyyz
90 -1.460745 1 Gd fyzz 91 -0.927610 1 Gd fzzz
69 -0.896856 1 Gd fyyz 100 0.776357 1 Gd fyzz
79 -0.571261 1 Gd fyyz 101 0.493008 1 Gd fzzz
88 0.486922 1 Gd fyyy 70 0.470778 1 Gd fyzz
Vector 133 Occ=0.000000D+00 E= 2.183078D+00
MO Center= -9.0D-01, -1.6D-07, -1.9D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.113345 1 Gd fxyz 96 -2.944776 1 Gd fxyz
66 -1.624300 1 Gd fxyz 180 -1.247853 2 Br fxyz
170 1.121801 2 Br fxyz 76 -1.022546 1 Gd fxyz
54 -0.410997 1 Gd dyz 113 0.370307 1 Gd gyyyz
115 0.370307 1 Gd gyzzz 164 0.167855 2 Br dyz
Vector 134 Occ=0.000000D+00 E= 2.183078D+00
MO Center= -9.0D-01, -1.7D-07, -1.8D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.556673 1 Gd fxyy 87 -2.556672 1 Gd fxzz
95 -1.472389 1 Gd fxyy 97 1.472388 1 Gd fxzz
65 -0.812150 1 Gd fxyy 67 0.812149 1 Gd fxzz
179 -0.623926 2 Br fxyy 181 0.623929 2 Br fxzz
169 0.560902 2 Br fxyy 171 -0.560901 2 Br fxzz
Vector 135 Occ=0.000000D+00 E= 2.241612D+00
MO Center= 4.8D-02, 1.7D-07, 1.5D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.388215 2 Br px 122 8.134991 2 Br s
127 5.471900 2 Br px 114 -4.095941 1 Gd gyyzz
53 3.848629 1 Gd dyy 55 3.848629 1 Gd dzz
179 -3.859956 2 Br fxyy 181 -3.859956 2 Br fxzz
154 -3.585728 2 Br dxx 8 -3.491760 1 Gd s
Vector 136 Occ=0.000000D+00 E= 2.316768D+00
MO Center= 1.3D+00, -8.2D-08, -1.9D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 33.116091 2 Br s 130 21.231332 2 Br px
127 12.132844 2 Br px 121 -10.654459 2 Br s
157 -10.230014 2 Br dyy 159 -10.230014 2 Br dzz
176 -8.484472 2 Br fxxx 154 -8.144769 2 Br dxx
179 -7.661721 2 Br fxyy 181 -7.661721 2 Br fxzz
Vector 137 Occ=0.000000D+00 E= 2.329153D+00
MO Center= -8.7D-01, -1.7D-07, 1.9D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.898190 1 Gd fxxy 93 -2.775215 1 Gd fxxy
51 2.029484 1 Gd dxy 103 -2.014993 1 Gd gxxxy
177 1.244181 2 Br fxxy 88 -1.079937 1 Gd fyyy
90 -1.079943 1 Gd fyzz 63 -0.949221 1 Gd fxxy
84 -0.873193 1 Gd fxxz 57 -0.863505 1 Gd dxy
Vector 138 Occ=0.000000D+00 E= 2.329153D+00
MO Center= -8.7D-01, -1.3D-07, -4.2D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.898191 1 Gd fxxz 94 -2.775215 1 Gd fxxz
52 2.029484 1 Gd dxz 104 -2.014993 1 Gd gxxxz
178 1.244181 2 Br fxxz 89 -1.079940 1 Gd fyyz
91 -1.079936 1 Gd fzzz 64 -0.949221 1 Gd fxxz
83 0.873194 1 Gd fxxy 58 -0.863505 1 Gd dxz
Vector 139 Occ=0.000000D+00 E= 2.585377D+00
MO Center= -4.7D-01, -9.7D-08, -1.5D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.122676 2 Br px 127 6.947692 2 Br px
136 4.995662 2 Br px 114 -4.960626 1 Gd gyyzz
53 4.874824 1 Gd dyy 55 4.874824 1 Gd dzz
133 -4.155075 2 Br px 179 -4.106594 2 Br fxyy
181 -4.106595 2 Br fxzz 169 -3.837025 2 Br fxyy
Vector 140 Occ=0.000000D+00 E= 3.561198D+00
MO Center= -1.0D+00, 7.5D-07, 8.0D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.952574 1 Gd gyyzz 105 16.293735 1 Gd gxxyy
107 16.293722 1 Gd gxxzz 53 -13.001601 1 Gd dyy
55 -13.001580 1 Gd dzz 112 9.476110 1 Gd gyyyy
116 9.476097 1 Gd gzzzz 50 -8.753501 1 Gd dxx
6 8.021934 1 Gd s 9 -7.557683 1 Gd s
Vector 141 Occ=0.000000D+00 E= 3.759352D+00
MO Center= -1.0D+00, 2.8D-07, 3.2D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.360652 1 Gd dyz 106 -39.202631 1 Gd gxxyz
113 -39.168012 1 Gd gyyyz 115 -39.168012 1 Gd gyzzz
48 -16.831576 1 Gd dyz 42 3.251472 1 Gd dyz
60 -2.447136 1 Gd dyz 164 0.284068 2 Br dyz
36 -0.264946 1 Gd dyz 158 -0.219824 2 Br dyz
Vector 142 Occ=0.000000D+00 E= 3.759385D+00
MO Center= -1.0D+00, 3.1D-07, 2.9D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.180306 1 Gd dyy 55 -31.180314 1 Gd dzz
105 -19.601296 1 Gd gxxyy 107 19.601309 1 Gd gxxzz
112 -19.583995 1 Gd gyyyy 116 19.584001 1 Gd gzzzz
47 -8.415778 1 Gd dyy 49 8.415781 1 Gd dzz
41 1.625729 1 Gd dyy 43 -1.625731 1 Gd dzz
Vector 143 Occ=0.000000D+00 E= 4.114003D+00
MO Center= -9.5D-01, 4.1D-07, -1.9D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 52.424336 1 Gd dxy 108 -32.966335 1 Gd gxyyy
110 -32.966337 1 Gd gxyzz 103 -32.572635 1 Gd gxxxy
52 -19.216050 1 Gd dxz 21 15.895625 1 Gd py
45 -14.135640 1 Gd dxy 109 12.083754 1 Gd gxyyz
111 12.083753 1 Gd gxzzz 104 11.939443 1 Gd gxxxz
Vector 144 Occ=0.000000D+00 E= 4.114003D+00
MO Center= -9.5D-01, 6.4D-07, 1.8D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 52.424349 1 Gd dxz 109 -32.966345 1 Gd gxyyz
111 -32.966343 1 Gd gxzzz 104 -32.572643 1 Gd gxxxz
51 19.216055 1 Gd dxy 22 15.895568 1 Gd pz
46 -14.135643 1 Gd dxz 108 -12.083756 1 Gd gxyyy
110 -12.083757 1 Gd gxyzz 103 -11.939446 1 Gd gxxxy
Vector 145 Occ=0.000000D+00 E= 4.181898D+00
MO Center= -6.3D-02, -1.5D-06, 1.2D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 38.554225 1 Gd py 131 19.921631 2 Br py
83 -19.733295 1 Gd fxxy 88 -19.788740 1 Gd fyyy
90 -19.788742 1 Gd fyzz 18 -12.814484 1 Gd py
128 10.643096 2 Br py 22 -10.329109 1 Gd pz
51 -7.418453 1 Gd dxy 167 -7.258149 2 Br fxxy
Vector 146 Occ=0.000000D+00 E= 4.181899D+00
MO Center= -6.3D-02, 2.5D-06, 9.9D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 38.554235 1 Gd pz 132 19.921634 2 Br pz
84 -19.733300 1 Gd fxxz 89 -19.788747 1 Gd fyyz
91 -19.788745 1 Gd fzzz 19 -12.814488 1 Gd pz
129 10.643098 2 Br pz 21 10.329117 1 Gd py
52 -7.418357 1 Gd dxz 168 -7.258150 2 Br fxxz
Vector 147 Occ=0.000000D+00 E= 4.188162D+00
MO Center= -3.7D-01, -2.8D-06, -1.2D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.247629 1 Gd px 82 -18.567283 1 Gd fxxx
85 -18.594098 1 Gd fxyy 87 -18.594098 1 Gd fxzz
17 -12.007991 1 Gd px 50 9.771050 1 Gd dxx
130 -7.185990 2 Br px 23 6.550943 1 Gd px
102 -6.216287 1 Gd gxxxx 114 5.737540 1 Gd gyyzz
Vector 148 Occ=0.000000D+00 E= 4.253448D+00
MO Center= 7.5D-01, 1.1D-06, 5.7D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 29.567636 1 Gd px 82 -15.205806 1 Gd fxxx
85 -15.140572 1 Gd fxyy 87 -15.140572 1 Gd fxzz
17 -9.857581 1 Gd px 119 5.458441 2 Br s
23 5.383323 1 Gd px 130 4.548739 2 Br px
121 -4.338223 2 Br s 120 4.214470 2 Br s
Vector 149 Occ=0.000000D+00 E= 4.286124D+00
MO Center= 8.5D-01, -3.9D-06, -3.8D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.138280 1 Gd dxy 52 22.264855 1 Gd dxz
131 22.360587 2 Br py 132 21.516510 2 Br pz
21 -14.977091 1 Gd py 108 -14.498218 1 Gd gxyyy
110 -14.498220 1 Gd gxyzz 22 -14.411752 1 Gd pz
103 -14.362855 1 Gd gxxxy 109 -13.950941 1 Gd gxyyz
Vector 150 Occ=0.000000D+00 E= 4.286124D+00
MO Center= 8.5D-01, 2.4D-06, -2.6D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -23.138282 1 Gd dxz 51 22.264855 1 Gd dxy
132 -22.360583 2 Br pz 131 21.516521 2 Br py
22 14.977100 1 Gd pz 109 14.498221 1 Gd gxyyz
111 14.498219 1 Gd gxzzz 21 -14.411726 1 Gd py
104 14.362856 1 Gd gxxxz 108 -13.950939 1 Gd gxyyy
Vector 151 Occ=0.000000D+00 E= 4.431051D+00
MO Center= 1.7D+00, -3.9D-08, -4.2D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 43.588453 2 Br px 127 23.460952 2 Br px
166 -15.453683 2 Br fxxx 169 -15.385942 2 Br fxyy
171 -15.385942 2 Br fxzz 179 -11.871330 2 Br fxyy
181 -11.871330 2 Br fxzz 176 -11.241917 2 Br fxxx
133 -10.626454 2 Br px 122 9.248615 2 Br s
Vector 152 Occ=0.000000D+00 E= 5.068160D+00
MO Center= -5.9D-01, -2.5D-08, -3.4D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 38.298194 1 Gd dxx 102 -22.601751 1 Gd gxxxx
114 17.441817 1 Gd gyyzz 105 -14.512165 1 Gd gxxyy
107 -14.512163 1 Gd gxxzz 53 -12.692235 1 Gd dyy
55 -12.692238 1 Gd dzz 130 -11.947863 2 Br px
20 -11.203728 1 Gd px 122 -9.618093 2 Br s
Vector 153 Occ=0.000000D+00 E= 6.963983D+00
MO Center= -9.8D-01, 3.1D-07, 3.6D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.533748 1 Gd fyzz 90 -2.442448 1 Gd fyzz
70 -1.950239 1 Gd fyzz 79 1.347136 1 Gd fyyz
78 -1.177915 1 Gd fyyy 89 -0.931110 1 Gd fyyz
88 0.814154 1 Gd fyyy 100 0.783142 1 Gd fyzz
69 -0.743470 1 Gd fyyz 68 0.650080 1 Gd fyyy
Vector 154 Occ=0.000000D+00 E= 6.963983D+00
MO Center= -9.8D-01, 3.2D-07, 3.6D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.533750 1 Gd fyyz 89 -2.442446 1 Gd fyyz
69 -1.950240 1 Gd fyyz 80 -1.347136 1 Gd fyzz
81 -1.177914 1 Gd fzzz 90 0.931110 1 Gd fyzz
91 0.814155 1 Gd fzzz 99 0.783143 1 Gd fyyz
70 0.743471 1 Gd fyzz 71 0.650079 1 Gd fzzz
Vector 155 Occ=0.000000D+00 E= 6.985023D+00
MO Center= -9.8D-01, 1.3D-07, 1.5D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.095585 1 Gd fxyy 77 -3.095582 1 Gd fxzz
85 -2.161662 1 Gd fxyy 87 2.161661 1 Gd fxzz
65 -1.702448 1 Gd fxyy 67 1.702447 1 Gd fxzz
95 0.724401 1 Gd fxyy 97 -0.724401 1 Gd fxzz
179 0.129807 2 Br fxyy 181 -0.129807 2 Br fxzz
Vector 156 Occ=0.000000D+00 E= 6.985023D+00
MO Center= -9.8D-01, 1.3D-07, 1.5D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.191167 1 Gd fxyz 86 -4.323323 1 Gd fxyz
66 -3.404895 1 Gd fxyz 96 1.448801 1 Gd fxyz
180 0.259614 2 Br fxyz 170 -0.139643 2 Br fxyz
106 0.119613 1 Gd gxxyz 54 -0.102599 1 Gd dyz
42 0.068462 1 Gd dyz 164 -0.067819 2 Br dyz
Vector 157 Occ=0.000000D+00 E= 7.067099D+00
MO Center= -1.0D+00, 3.7D-08, 3.3D-08, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.823075 1 Gd fxxy 83 -2.740559 1 Gd fxxy
63 -2.070417 1 Gd fxxy 93 1.223277 1 Gd fxxy
74 -1.053261 1 Gd fxxz 78 -0.955010 1 Gd fyyy
80 -0.955009 1 Gd fyzz 84 0.755027 1 Gd fxxz
88 0.755172 1 Gd fyyy 90 0.755172 1 Gd fyzz
Vector 158 Occ=0.000000D+00 E= 7.067099D+00
MO Center= -1.0D+00, 3.7D-08, 5.8D-08, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.823075 1 Gd fxxz 84 -2.740558 1 Gd fxxz
64 -2.070417 1 Gd fxxz 94 1.223277 1 Gd fxxz
73 1.053261 1 Gd fxxy 79 -0.955006 1 Gd fyyz
81 -0.955011 1 Gd fzzz 83 -0.755026 1 Gd fxxy
89 0.755170 1 Gd fyyz 91 0.755174 1 Gd fzzz
Vector 159 Occ=0.000000D+00 E= 7.159590D+00
MO Center= -1.1D+00, 1.2D-07, 1.4D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.432663 1 Gd fxyy 77 2.432666 1 Gd fxzz
85 -2.095256 1 Gd fxyy 87 -2.095258 1 Gd fxzz
72 -1.618665 1 Gd fxxx 136 -1.363859 2 Br px
26 -1.334522 1 Gd px 65 -1.294057 1 Gd fxyy
67 -1.294058 1 Gd fxzz 56 -1.066081 1 Gd dxx
Vector 160 Occ=0.000000D+00 E= 7.478153D+00
MO Center= -9.9D-01, -3.5D-07, -3.9D-07, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 14.993562 1 Gd dyz 106 -8.626229 1 Gd gxxyz
113 -8.608564 1 Gd gyyyz 115 -8.608564 1 Gd gyzzz
48 -7.386082 1 Gd dyz 42 5.570017 1 Gd dyz
36 -2.512295 1 Gd dyz 60 -0.916118 1 Gd dyz
164 0.119334 2 Br dyz 76 -0.108598 1 Gd fxyz
Vector 161 Occ=0.000000D+00 E= 7.478155D+00
MO Center= -9.9D-01, -3.5D-07, -3.9D-07, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.496850 1 Gd dyy 55 -7.496842 1 Gd dzz
105 -4.313159 1 Gd gxxyy 107 4.313150 1 Gd gxxzz
112 -4.304326 1 Gd gyyyy 116 4.304319 1 Gd gzzzz
47 -3.693062 1 Gd dyy 49 3.693055 1 Gd dzz
41 2.785014 1 Gd dyy 43 -2.785010 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 7.676025D+00
MO Center= -9.7D-01, -2.3D-07, -1.6D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.715949 1 Gd dxy 108 -12.815611 1 Gd gxyyy
110 -12.815612 1 Gd gxyzz 103 -12.620544 1 Gd gxxxy
45 -9.231751 1 Gd dxy 39 5.897365 1 Gd dxy
52 -4.193217 1 Gd dxz 33 -2.508686 1 Gd dxy
109 2.474616 1 Gd gxyyz 111 2.474616 1 Gd gxzzz
Vector 163 Occ=0.000000D+00 E= 7.676025D+00
MO Center= -9.7D-01, -1.8D-07, -3.1D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.715948 1 Gd dxz 109 -12.815611 1 Gd gxyyz
111 -12.815611 1 Gd gxzzz 104 -12.620544 1 Gd gxxxz
46 -9.231751 1 Gd dxz 40 5.897365 1 Gd dxz
51 4.193217 1 Gd dxy 34 -2.508686 1 Gd dxz
108 -2.474616 1 Gd gxyyy 110 -2.474616 1 Gd gxyzz
Vector 164 Occ=0.000000D+00 E= 7.770940D+00
MO Center= -9.9D-01, 3.3D-07, 3.4D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.893361 1 Gd s 8 -24.284506 1 Gd s
114 17.177634 1 Gd gyyzz 105 15.704027 1 Gd gxxyy
107 15.704030 1 Gd gxxzz 47 10.395245 1 Gd dyy
49 10.395248 1 Gd dzz 44 9.334854 1 Gd dxx
53 -8.948245 1 Gd dyy 55 -8.948250 1 Gd dzz
Vector 165 Occ=0.000000D+00 E= 8.837850D+00
MO Center= 1.1D-01, -7.0D-09, -1.4D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.456028 2 Br s 120 26.682740 2 Br s
50 -24.331888 1 Gd dxx 119 20.553107 2 Br s
102 13.917696 1 Gd gxxxx 121 -12.773141 2 Br s
20 -12.154738 1 Gd px 157 -11.730932 2 Br dyy
159 -11.730932 2 Br dzz 154 -10.647777 2 Br dxx
Vector 166 Occ=0.000000D+00 E= 9.458340D+00
MO Center= -3.4D-01, -2.0D-08, -2.3D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 118.485716 1 Gd px 82 -47.395290 1 Gd fxxx
85 -47.162876 1 Gd fxyy 87 -47.162876 1 Gd fxzz
17 -42.236844 1 Gd px 120 26.008615 2 Br s
122 20.953550 2 Br s 119 20.338233 2 Br s
23 -15.470077 1 Gd px 50 11.390680 1 Gd dxx
Vector 167 Occ=0.000000D+00 E= 9.548680D+00
MO Center= -9.8D-01, -2.7D-07, 7.3D-09, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 148.608186 1 Gd py 83 -59.917088 1 Gd fxxy
88 -59.931294 1 Gd fyyy 90 -59.931295 1 Gd fyzz
18 -53.363167 1 Gd py 22 -42.146881 1 Gd pz
24 -17.022829 1 Gd py 84 16.993131 1 Gd fxxz
89 16.997160 1 Gd fyyz 91 16.997160 1 Gd fzzz
Vector 168 Occ=0.000000D+00 E= 9.548680D+00
MO Center= -9.8D-01, -1.7D-07, -4.7D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 148.608186 1 Gd pz 84 -59.917088 1 Gd fxxz
89 -59.931294 1 Gd fyyz 91 -59.931293 1 Gd fzzz
19 -53.363166 1 Gd pz 21 42.146881 1 Gd py
25 -17.022829 1 Gd pz 83 -16.993131 1 Gd fxxy
88 -16.997160 1 Gd fyyy 90 -16.997160 1 Gd fyzz
Vector 169 Occ=0.000000D+00 E= 9.811132D+00
MO Center= 2.4D-01, -5.1D-08, -6.4D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 100.046791 1 Gd px 85 -41.754531 1 Gd fxyy
87 -41.754531 1 Gd fxzz 82 -41.172230 1 Gd fxxx
17 -36.635202 1 Gd px 120 -29.045743 2 Br s
119 -22.787404 2 Br s 50 -22.315890 1 Gd dxx
122 -20.603217 2 Br s 102 12.574524 1 Gd gxxxx
Vector 170 Occ=0.000000D+00 E= 1.755306D+01
MO Center= -1.0D+00, 3.8D-07, 4.1D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.762500 1 Gd s 5 -26.860932 1 Gd s
8 -21.641237 1 Gd s 38 -13.225516 1 Gd dxx
41 -12.996057 1 Gd dyy 43 -12.996057 1 Gd dzz
105 12.333882 1 Gd gxxyy 107 12.333882 1 Gd gxxzz
44 10.996210 1 Gd dxx 114 10.989589 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.903056D+01
MO Center= -9.8D-01, -2.4D-07, 6.8D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 80.324697 1 Gd py 83 -34.803237 1 Gd fxxy
88 -34.811352 1 Gd fyyy 90 -34.811353 1 Gd fyzz
22 -21.917256 1 Gd pz 73 -16.763966 1 Gd fxxy
78 -16.759874 1 Gd fyyy 80 -16.759874 1 Gd fyzz
84 9.496350 1 Gd fxxz 89 9.498565 1 Gd fyyz
Vector 172 Occ=0.000000D+00 E= 1.903056D+01
MO Center= -9.8D-01, -1.2D-07, -4.4D-07, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 80.324697 1 Gd pz 84 -34.803237 1 Gd fxxz
89 -34.811353 1 Gd fyyz 91 -34.811352 1 Gd fzzz
21 21.917257 1 Gd py 74 -16.763966 1 Gd fxxz
79 -16.759874 1 Gd fyyz 81 -16.759874 1 Gd fzzz
83 -9.496350 1 Gd fxxy 88 -9.498565 1 Gd fyyy
Vector 173 Occ=0.000000D+00 E= 1.906828D+01
MO Center= -9.7D-01, -6.0D-09, -1.0D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 84.754261 1 Gd px 82 -36.790490 1 Gd fxxx
85 -36.849845 1 Gd fxyy 87 -36.849845 1 Gd fxzz
72 -17.434117 1 Gd fxxx 75 -17.403085 1 Gd fxyy
77 -17.403085 1 Gd fxzz 14 7.056644 1 Gd px
23 -6.183257 1 Gd px 50 -2.000183 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.720755D+01
MO Center= -9.9D-01, 1.9D-08, 2.5D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.011004 1 Gd s 32 -35.675893 1 Gd dxx
35 -35.705638 1 Gd dyy 37 -35.705638 1 Gd dzz
4 -33.629223 1 Gd s 3 20.529911 1 Gd s
38 -19.768470 1 Gd dxx 41 -19.639195 1 Gd dyy
43 -19.639195 1 Gd dzz 8 -18.197174 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.312756D+01
MO Center= -9.8D-01, -9.1D-09, -2.7D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 39.685748 1 Gd pz 74 -16.105067 1 Gd fxxz
79 -16.101808 1 Gd fyyz 81 -16.101808 1 Gd fzzz
22 -15.367902 1 Gd pz 18 13.450844 1 Gd py
25 9.516911 1 Gd pz 64 -6.397316 1 Gd fxxz
69 -6.398118 1 Gd fyyz 71 -6.398118 1 Gd fzzz
Vector 176 Occ=0.000000D+00 E= 5.312756D+01
MO Center= -9.8D-01, -1.0D-08, 3.5D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 39.685748 1 Gd py 73 -16.105067 1 Gd fxxy
78 -16.101808 1 Gd fyyy 80 -16.101808 1 Gd fyzz
21 -15.367902 1 Gd py 19 -13.450844 1 Gd pz
24 9.516911 1 Gd py 63 -6.397316 1 Gd fxxy
68 -6.398118 1 Gd fyyy 70 -6.398118 1 Gd fyzz
Vector 177 Occ=0.000000D+00 E= 5.320547D+01
MO Center= -9.8D-01, -5.4D-10, -1.3D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.571166 1 Gd px 72 -17.098939 1 Gd fxxx
75 -17.080347 1 Gd fxyy 77 -17.080347 1 Gd fxzz
20 -15.120462 1 Gd px 23 10.306268 1 Gd px
62 -6.756442 1 Gd fxxx 65 -6.761249 1 Gd fxyy
67 -6.761249 1 Gd fxzz 92 -3.733351 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.755435D+01
MO Center= 1.8D+00, -4.5D-13, -5.9D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.732488 2 Br s 142 -15.984501 2 Br dxx
145 -15.982196 2 Br dyy 147 -15.982196 2 Br dzz
118 15.359643 2 Br s 121 13.278159 2 Br s
120 5.421556 2 Br s 148 -4.079153 2 Br dxx
151 -4.095232 2 Br dyy 153 -4.095232 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.086489D+02
MO Center= -9.8D-01, 2.9D-11, 1.3D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.641356 1 Gd s 4 -49.847797 1 Gd s
32 -38.146850 1 Gd dxx 35 -38.163530 1 Gd dyy
37 -38.163530 1 Gd dzz 3 37.558183 1 Gd s
2 -18.598923 1 Gd s 5 15.762248 1 Gd s
38 -15.397721 1 Gd dxx 41 -15.323360 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.277528D+02
MO Center= -9.8D-01, -3.7D-10, -1.5D-09, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 51.520015 1 Gd pz 19 -38.810895 1 Gd pz
16 26.225840 1 Gd pz 64 21.456211 1 Gd fxxz
69 21.456474 1 Gd fyyz 71 21.456474 1 Gd fzzz
84 -17.595803 1 Gd fxxz 89 -17.593217 1 Gd fyyz
91 -17.593217 1 Gd fzzz 21 12.788693 1 Gd py
Vector 181 Occ=0.000000D+00 E= 1.277528D+02
MO Center= -9.8D-01, -8.4D-10, 2.1D-10, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 51.520015 1 Gd py 18 -38.810895 1 Gd py
15 26.225840 1 Gd py 63 21.456211 1 Gd fxxy
68 21.456474 1 Gd fyyy 70 21.456474 1 Gd fyzz
83 -17.595803 1 Gd fxxy 88 -17.593217 1 Gd fyyy
90 -17.593217 1 Gd fyzz 22 -12.788693 1 Gd pz
Vector 182 Occ=0.000000D+00 E= 1.277692D+02
MO Center= -9.8D-01, -1.0D-11, -2.5D-10, r^2= 3.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.801624 1 Gd px 17 -39.928920 1 Gd px
14 27.019602 1 Gd px 62 22.116015 1 Gd fxxx
65 22.117038 1 Gd fxyy 67 22.117038 1 Gd fxzz
82 -17.983046 1 Gd fxxx 85 -17.973884 1 Gd fxyy
87 -17.973884 1 Gd fxzz 23 -11.978811 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.566032D+02
MO Center= -9.8D-01, -4.2D-10, -5.6D-10, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 59.875594 1 Gd s 3 33.659282 1 Gd s
4 -32.476055 1 Gd s 32 -20.502350 1 Gd dxx
35 -20.509336 1 Gd dyy 37 -20.509336 1 Gd dzz
2 -18.214874 1 Gd s 5 12.782555 1 Gd s
38 -7.303109 1 Gd dxx 41 -7.271583 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.634868D+02
MO Center= -9.8D-01, -9.8D-12, -1.4D-11, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 33.996083 1 Gd s 3 27.924263 1 Gd s
4 -21.439633 1 Gd s 2 -18.308474 1 Gd s
32 -12.147614 1 Gd dxx 35 -12.150952 1 Gd dyy
37 -12.150952 1 Gd dzz 5 9.083860 1 Gd s
7 -4.078142 1 Gd s 38 -3.944113 1 Gd dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811814D+02
MO Center= 1.8D+00, -3.3D-14, 1.3D-12, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000683 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.196677D+01
MO Center= 1.8D+00, -4.5D-11, 2.2D-09, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969279 2 Br s 119 -0.060009 2 Br s
122 -0.051851 2 Br s 120 -0.031076 2 Br s
142 0.030784 2 Br dxx 145 0.030782 2 Br dyy
147 0.030782 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.588016D+01
MO Center= 1.8D+00, 4.3D-11, 1.1D-10, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000301 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.587940D+01
MO Center= 1.8D+00, -5.2D-10, -2.0D-09, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.968617 2 Br pz 125 0.249214 2 Br py
Vector 5 Occ=1.000000D+00 E=-5.587940D+01
MO Center= 1.8D+00, 5.2D-10, -6.1D-11, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.968617 2 Br py 126 -0.249214 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.384950D+01
MO Center= -9.8D-01, 8.6D-08, 1.0D-07, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.046158 1 Gd s 5 -0.984505 1 Gd s
3 -0.599264 1 Gd s 6 -0.371404 1 Gd s
2 0.163754 1 Gd s 1 -0.028026 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.649763D+00
MO Center= -9.8D-01, 3.5D-09, 7.0D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.684650 1 Gd py 12 0.265852 1 Gd py
16 -0.172316 1 Gd pz 18 -0.106886 1 Gd py
13 -0.066911 1 Gd pz 19 0.026902 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.649763D+00
MO Center= -9.8D-01, 2.4D-08, -4.3D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.684650 1 Gd pz 13 0.265852 1 Gd pz
15 0.172316 1 Gd py 19 -0.106886 1 Gd pz
12 0.066911 1 Gd py 18 -0.026902 1 Gd py
Vector 9 Occ=1.000000D+00 E=-9.645188D+00
MO Center= -9.8D-01, 4.9D-08, 5.8D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.706009 1 Gd px 11 0.274126 1 Gd px
17 -0.110349 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.551943D+00
MO Center= 1.8D+00, -1.1D-09, 5.8D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.939695 2 Br s 121 0.064846 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.422142D+00
MO Center= 1.8D+00, 7.5D-10, 2.0D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.012002 2 Br px 130 0.074689 2 Br px
133 0.034245 2 Br px 169 -0.027249 2 Br fxyy
171 -0.027249 2 Br fxzz 166 -0.026984 2 Br fxxx
Vector 12 Occ=1.000000D+00 E=-6.419835D+00
MO Center= 1.8D+00, -1.3D-08, -2.9D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.969562 2 Br pz 128 0.264075 2 Br py
132 0.059468 2 Br pz 135 0.036792 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.419835D+00
MO Center= 1.8D+00, 1.2D-08, 1.5D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.969562 2 Br py 129 -0.264075 2 Br pz
131 0.059468 2 Br py 134 0.036792 2 Br py
Vector 14 Occ=1.000000D+00 E=-5.156091D+00
MO Center= -9.8D-01, -9.3D-09, -1.7D-08, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.240201 1 Gd dyz 42 0.527770 1 Gd dyz
48 0.135637 1 Gd dyz 35 0.029700 1 Gd dyy
37 -0.029706 1 Gd dzz
Vector 15 Occ=1.000000D+00 E=-5.156091D+00
MO Center= -9.8D-01, -9.9D-09, -1.6D-08, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.620105 1 Gd dyy 37 -0.620097 1 Gd dzz
41 0.263887 1 Gd dyy 43 -0.263883 1 Gd dzz
47 0.067819 1 Gd dyy 49 -0.067818 1 Gd dzz
36 -0.059406 1 Gd dyz 42 -0.025280 1 Gd dyz
Vector 16 Occ=1.000000D+00 E=-5.152736D+00
MO Center= -9.8D-01, 4.4D-09, 3.6D-08, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.198775 1 Gd dxy 39 0.510334 1 Gd dxy
34 -0.323794 1 Gd dxz 40 -0.137843 1 Gd dxz
45 0.130000 1 Gd dxy 46 -0.035113 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.152736D+00
MO Center= -9.8D-01, 1.2D-08, -2.3D-08, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.198775 1 Gd dxz 40 0.510334 1 Gd dxz
33 0.323794 1 Gd dxy 39 0.137843 1 Gd dxy
46 0.130000 1 Gd dxz 45 0.035113 1 Gd dxy
Vector 18 Occ=1.000000D+00 E=-5.151287D+00
MO Center= -9.8D-01, 1.5D-08, 1.5D-08, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.717132 1 Gd dxx 35 -0.358370 1 Gd dyy
37 -0.358384 1 Gd dzz 38 0.305434 1 Gd dxx
41 -0.152628 1 Gd dyy 43 -0.152633 1 Gd dzz
44 0.076674 1 Gd dxx 47 -0.038499 1 Gd dyy
49 -0.038501 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.625831D+00
MO Center= 1.8D+00, 2.4D-10, -1.8D-09, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.966169 2 Br dxx 145 -0.483156 2 Br dyy
147 -0.483177 2 Br dzz 148 0.084110 2 Br dxx
151 -0.042799 2 Br dyy 153 -0.042801 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.625170D+00
MO Center= 1.8D+00, -2.9D-09, -9.1D-09, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.615267 2 Br dxz 143 0.438478 2 Br dxy
150 0.140959 2 Br dxz 149 0.038265 2 Br dxy
Vector 21 Occ=1.000000D+00 E=-2.625170D+00
MO Center= 1.8D+00, 3.7D-09, 1.6D-09, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.615267 2 Br dxy 144 -0.438478 2 Br dxz
149 0.140959 2 Br dxy 150 -0.038265 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.623452D+00
MO Center= 1.8D+00, 1.6D-10, -1.1D-08, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836954 2 Br dyy 147 -0.836942 2 Br dzz
151 0.072826 2 Br dyy 153 -0.072825 2 Br dzz
Vector 23 Occ=1.000000D+00 E=-2.623452D+00
MO Center= 1.8D+00, 1.7D-10, -1.1D-08, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673896 2 Br dyz 152 0.145651 2 Br dyz
Vector 24 Occ=1.000000D+00 E=-1.946939D+00
MO Center= -9.9D-01, 4.7D-07, 4.0D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.710546 1 Gd s 4 -0.569199 1 Gd s
8 -0.554966 1 Gd s 6 0.295404 1 Gd s
3 0.280150 1 Gd s 44 -0.164064 1 Gd dxx
47 -0.164042 1 Gd dyy 49 -0.164042 1 Gd dzz
7 -0.131511 1 Gd s 38 -0.091859 1 Gd dxx
Vector 25 Occ=1.000000D+00 E=-1.117664D+00
MO Center= -9.9D-01, -8.7D-08, -7.3D-07, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.810534 1 Gd pz 16 0.452888 1 Gd pz
25 0.349629 1 Gd pz 19 0.252319 1 Gd pz
21 0.148540 1 Gd py 13 0.133328 1 Gd pz
84 -0.100282 1 Gd fxxz 89 -0.094659 1 Gd fyyz
91 -0.094659 1 Gd fzzz 15 0.082997 1 Gd py
Vector 26 Occ=1.000000D+00 E=-1.117664D+00
MO Center= -9.9D-01, -3.7D-07, -7.0D-08, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.810535 1 Gd py 15 0.452888 1 Gd py
24 0.349628 1 Gd py 18 0.252319 1 Gd py
22 -0.148540 1 Gd pz 12 0.133328 1 Gd py
83 -0.100282 1 Gd fxxy 88 -0.094659 1 Gd fyyy
90 -0.094659 1 Gd fyzz 16 -0.082997 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.112366D+00
MO Center= -9.7D-01, 3.5D-08, -8.1D-08, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.826550 1 Gd px 14 0.456343 1 Gd px
23 0.360488 1 Gd px 17 0.250218 1 Gd px
11 0.134322 1 Gd px 82 -0.107530 1 Gd fxxx
85 -0.099579 1 Gd fxyy 87 -0.099579 1 Gd fxzz
72 -0.058801 1 Gd fxxx 75 -0.056550 1 Gd fxyy
Vector 28 Occ=1.000000D+00 E=-8.265894D-01
MO Center= 1.7D+00, 2.1D-08, 1.2D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.620642 2 Br s 122 0.453791 2 Br s
121 0.251482 2 Br s 20 -0.103634 1 Gd px
123 0.078714 2 Br s 50 0.072469 1 Gd dxx
14 -0.055228 1 Gd px 157 -0.052824 2 Br dyy
159 -0.052824 2 Br dzz 8 -0.052475 1 Gd s
Vector 29 Occ=1.000000D+00 E=-4.390702D-01
MO Center= 1.4D+00, 5.1D-07, -1.1D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.413143 1 Gd dxx 130 -0.369889 2 Br px
133 -0.320495 2 Br px 8 -0.280840 1 Gd s
136 -0.186698 2 Br px 105 -0.135686 1 Gd gxxyy
107 -0.135686 1 Gd gxxzz 102 -0.120929 1 Gd gxxxx
56 0.118398 1 Gd dxx 20 -0.109503 1 Gd px
Vector 30 Occ=1.000000D+00 E=-4.112143D-01
MO Center= 1.6D+00, 2.1D-06, -2.0D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.396401 2 Br py 134 0.333849 2 Br py
51 0.325238 1 Gd dxy 137 0.254556 2 Br py
63 0.113254 1 Gd fxxy 108 -0.108134 1 Gd gxyyy
110 -0.108132 1 Gd gxyzz 57 0.102448 1 Gd dxy
128 -0.099496 2 Br py 177 0.095579 2 Br fxxy
Vector 31 Occ=1.000000D+00 E=-4.112143D-01
MO Center= 1.6D+00, 2.3D-06, 1.8D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.396397 2 Br pz 135 0.333839 2 Br pz
52 0.325206 1 Gd dxz 138 0.254562 2 Br pz
64 0.113662 1 Gd fxxz 109 -0.108126 1 Gd gxyyz
111 -0.108124 1 Gd gxzzz 58 0.102419 1 Gd dxz
129 -0.099491 2 Br pz 178 0.095579 2 Br fxxz
Vector 32 Occ=0.000000D+00 E=-3.256858D-01
MO Center= -9.8D-01, 1.4D-07, -2.6D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.368302 1 Gd fyyz 79 0.707859 1 Gd fyyz
70 -0.564679 1 Gd fyzz 89 0.566074 1 Gd fyyz
71 -0.456241 1 Gd fzzz 99 0.318519 1 Gd fyyz
80 -0.292123 1 Gd fyzz 81 -0.236025 1 Gd fzzz
90 -0.233611 1 Gd fyzz 68 0.188285 1 Gd fyyy
Vector 33 Occ=0.000000D+00 E=-3.256858D-01
MO Center= -9.8D-01, 1.3D-07, -2.6D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.368299 1 Gd fyzz 80 0.707858 1 Gd fyzz
69 0.564679 1 Gd fyyz 90 0.566076 1 Gd fyzz
68 -0.456243 1 Gd fyyy 100 0.318519 1 Gd fyzz
79 0.292124 1 Gd fyyz 78 -0.236026 1 Gd fyyy
89 0.233612 1 Gd fyyz 71 -0.188285 1 Gd fzzz
Vector 34 Occ=0.000000D+00 E=-3.228959D-01
MO Center= -1.0D+00, -2.2D-06, 2.0D-06, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.414240 1 Gd fxyz 76 1.248539 1 Gd fxyz
86 0.997673 1 Gd fxyz 96 0.563540 1 Gd fxyz
54 -0.072485 1 Gd dyz 60 -0.034411 1 Gd dyz
180 -0.026771 2 Br fxyz 164 0.026418 2 Br dyz
Vector 35 Occ=0.000000D+00 E=-3.228909D-01
MO Center= -1.0D+00, 7.1D-07, -2.5D-06, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.207127 1 Gd fxyy 67 -1.207105 1 Gd fxzz
75 0.624277 1 Gd fxyy 77 -0.624265 1 Gd fxzz
85 0.498842 1 Gd fxyy 87 -0.498833 1 Gd fxzz
95 0.281776 1 Gd fxyy 97 -0.281772 1 Gd fxzz
53 -0.036245 1 Gd dyy 55 0.036248 1 Gd dzz
Vector 36 Occ=0.000000D+00 E=-3.204318D-01
MO Center= -1.0D+00, -2.0D-08, -1.6D-07, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.464372 1 Gd fxxz 74 0.756711 1 Gd fxxz
84 0.618434 1 Gd fxxz 63 0.404390 1 Gd fxxy
69 -0.366534 1 Gd fyyz 71 -0.365952 1 Gd fzzz
94 0.343659 1 Gd fxxz 73 0.208968 1 Gd fxxy
79 -0.188525 1 Gd fyyz 81 -0.188222 1 Gd fzzz
Vector 37 Occ=0.000000D+00 E=-3.204318D-01
MO Center= -1.0D+00, -3.0D-07, 3.7D-08, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.464406 1 Gd fxxy 73 0.756730 1 Gd fxxy
83 0.618452 1 Gd fxxy 64 -0.404395 1 Gd fxxz
68 -0.365964 1 Gd fyyy 70 -0.366529 1 Gd fyzz
93 0.343677 1 Gd fxxy 74 -0.208971 1 Gd fxxz
78 -0.188228 1 Gd fyyy 80 -0.188522 1 Gd fyzz
Vector 38 Occ=0.000000D+00 E=-3.197548D-01
MO Center= -1.0D+00, -3.3D-06, -1.4D-06, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.922475 1 Gd fxyy 67 0.922509 1 Gd fxzz
62 -0.614969 1 Gd fxxx 75 0.474830 1 Gd fxyy
77 0.474847 1 Gd fxzz 85 0.374339 1 Gd fxyy
87 0.374353 1 Gd fxzz 72 -0.317338 1 Gd fxxx
82 -0.265800 1 Gd fxxx 95 0.186816 1 Gd fxyy
Vector 39 Occ=0.000000D+00 E=-2.943530D-01
MO Center= -1.2D+00, 2.2D-06, 2.5D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.748592 1 Gd s 9 -0.575953 1 Gd s
53 -0.559840 1 Gd dyy 55 -0.559843 1 Gd dzz
114 0.355989 1 Gd gyyzz 5 -0.264068 1 Gd s
105 0.186538 1 Gd gxxyy 107 0.186539 1 Gd gxxzz
112 0.177995 1 Gd gyyyy 116 0.177996 1 Gd gzzzz
Vector 40 Occ=0.000000D+00 E=-2.628252D-01
MO Center= -9.7D-01, 2.0D-07, 4.7D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.889601 1 Gd dyy 55 -0.889600 1 Gd dzz
59 0.391120 1 Gd dyy 61 -0.391120 1 Gd dzz
105 -0.262241 1 Gd gxxyy 107 0.262240 1 Gd gxxzz
112 -0.259020 1 Gd gyyyy 116 0.259020 1 Gd gzzzz
35 -0.180084 1 Gd dyy 37 0.180084 1 Gd dzz
Vector 41 Occ=0.000000D+00 E=-2.628252D-01
MO Center= -9.7D-01, 1.3D-07, 5.1D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.779203 1 Gd dyz 60 0.782239 1 Gd dyz
106 -0.524481 1 Gd gxxyz 113 -0.518042 1 Gd gyyyz
115 -0.518041 1 Gd gyzzz 36 -0.360168 1 Gd dyz
48 0.113710 1 Gd dyz 66 0.104203 1 Gd fxyz
76 0.051843 1 Gd fxyz 86 0.046376 1 Gd fxyz
Vector 42 Occ=0.000000D+00 E=-2.557777D-01
MO Center= -9.6D-01, 2.4D-07, 1.4D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.704890 1 Gd dxz 58 0.782703 1 Gd dxz
104 -0.505824 1 Gd gxxxz 109 -0.500101 1 Gd gxyyz
111 -0.500101 1 Gd gxzzz 34 -0.343910 1 Gd dxz
51 0.255423 1 Gd dxy 138 -0.151141 2 Br pz
132 -0.142583 2 Br pz 22 0.119729 1 Gd pz
Vector 43 Occ=0.000000D+00 E=-2.557776D-01
MO Center= -9.6D-01, -1.0D-07, 9.3D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.704890 1 Gd dxy 57 0.782702 1 Gd dxy
103 -0.505824 1 Gd gxxxy 108 -0.500101 1 Gd gxyyy
110 -0.500101 1 Gd gxyzz 33 -0.343910 1 Gd dxy
52 -0.255423 1 Gd dxz 137 -0.151141 2 Br py
131 -0.142583 2 Br py 21 0.119729 1 Gd py
Vector 44 Occ=0.000000D+00 E=-2.390959D-01
MO Center= -1.5D+00, 3.2D-07, 7.9D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.855902 1 Gd dxx 56 0.528717 1 Gd dxx
123 0.367822 2 Br s 20 0.308046 1 Gd px
53 -0.294889 1 Gd dyy 55 -0.294887 1 Gd dzz
29 -0.272804 1 Gd px 136 0.243282 2 Br px
102 -0.240131 1 Gd gxxxx 26 -0.225881 1 Gd px
Vector 45 Occ=0.000000D+00 E=-1.713267D-01
MO Center= -8.9D-01, 9.7D-08, -9.2D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.624725 1 Gd pz 31 0.518945 1 Gd pz
22 -0.336825 1 Gd pz 52 0.280600 1 Gd dxz
25 -0.164407 1 Gd pz 16 -0.144083 1 Gd pz
135 -0.095440 2 Br pz 19 -0.084969 1 Gd pz
27 0.084514 1 Gd py 104 -0.083317 1 Gd gxxxz
Vector 46 Occ=0.000000D+00 E=-1.713266D-01
MO Center= -8.9D-01, -1.1D-06, 3.1D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.624725 1 Gd py 30 0.518945 1 Gd py
21 -0.336825 1 Gd py 51 0.280599 1 Gd dxy
24 -0.164407 1 Gd py 15 -0.144083 1 Gd py
134 -0.095440 2 Br py 18 -0.084969 1 Gd py
28 -0.084514 1 Gd pz 103 -0.083317 1 Gd gxxxy
Vector 47 Occ=0.000000D+00 E=-1.244685D-01
MO Center= 5.5D-01, 1.6D-07, 3.0D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.872325 1 Gd px 10 0.660298 1 Gd s
122 -0.593142 2 Br s 50 0.533964 1 Gd dxx
26 0.447504 1 Gd px 56 0.370666 1 Gd dxx
120 -0.222742 2 Br s 136 0.223521 2 Br px
139 0.219156 2 Br px 9 -0.174183 1 Gd s
Vector 48 Occ=0.000000D+00 E=-8.679340D-02
MO Center= -2.0D+00, 4.0D-06, 6.4D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.051942 1 Gd s 10 -2.575494 1 Gd s
53 -1.439622 1 Gd dyy 55 -1.439622 1 Gd dzz
59 -1.333285 1 Gd dyy 61 -1.333285 1 Gd dzz
56 -1.281563 1 Gd dxx 50 -1.223762 1 Gd dxx
114 0.747466 1 Gd gyyzz 105 0.675098 1 Gd gxxyy
Vector 49 Occ=0.000000D+00 E=-5.220875D-02
MO Center= 2.1D+00, -4.5D-07, -1.2D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.402516 2 Br pz 138 -0.640724 2 Br pz
132 -0.594868 2 Br pz 28 -0.433073 1 Gd pz
52 -0.358553 1 Gd dxz 140 0.357118 2 Br py
183 0.256179 2 Br fyyz 185 0.256179 2 Br fzzz
129 -0.249044 2 Br pz 178 0.200445 2 Br fxxz
Vector 50 Occ=0.000000D+00 E=-5.220872D-02
MO Center= 2.1D+00, -4.6D-07, 1.2D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.402516 2 Br py 137 -0.640725 2 Br py
131 -0.594868 2 Br py 27 -0.433073 1 Gd py
51 -0.358553 1 Gd dxy 141 -0.357118 2 Br pz
182 0.256179 2 Br fyyy 184 0.256179 2 Br fyzz
128 -0.249044 2 Br py 177 0.200446 2 Br fxxy
Vector 51 Occ=0.000000D+00 E=-4.452626D-02
MO Center= 1.9D+00, 4.9D-07, -1.0D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.630908 2 Br s 10 -1.750914 1 Gd s
9 1.576104 1 Gd s 29 -1.303699 1 Gd px
50 -0.664954 1 Gd dxx 130 -0.649663 2 Br px
139 0.622575 2 Br px 160 -0.623879 2 Br dxx
136 -0.564094 2 Br px 163 -0.507769 2 Br dyy
Vector 52 Occ=0.000000D+00 E=-2.635695D-02
MO Center= 1.3D+00, 2.7D-06, 9.6D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.699553 2 Br s 10 -3.135817 1 Gd s
139 -2.484528 2 Br px 29 -2.371284 1 Gd px
9 -1.596696 1 Gd s 160 -1.205732 2 Br dxx
163 -0.998979 2 Br dyy 165 -0.998978 2 Br dzz
122 -0.903184 2 Br s 56 0.593524 1 Gd dxx
Vector 53 Occ=0.000000D+00 E=-1.939347D-02
MO Center= -1.4D+00, -2.7D-06, -1.6D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.797377 1 Gd pz 28 -1.566587 1 Gd pz
141 -0.792141 2 Br pz 52 0.383703 1 Gd dxz
84 0.327471 1 Gd fxxz 89 0.320050 1 Gd fyyz
91 0.320050 1 Gd fzzz 19 0.315675 1 Gd pz
30 0.313992 1 Gd py 99 0.288145 1 Gd fyyz
Vector 54 Occ=0.000000D+00 E=-1.939344D-02
MO Center= -1.4D+00, -3.8D-06, 8.4D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.797377 1 Gd py 27 -1.566588 1 Gd py
140 -0.792141 2 Br py 51 0.383702 1 Gd dxy
83 0.327472 1 Gd fxxy 88 0.320050 1 Gd fyyy
90 0.320050 1 Gd fyzz 18 0.315675 1 Gd py
31 -0.313992 1 Gd pz 98 0.288144 1 Gd fyyy
Vector 55 Occ=0.000000D+00 E=-2.185179D-03
MO Center= -6.4D-01, 9.6D-07, 1.1D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.384527 1 Gd s 26 -2.225285 1 Gd px
50 -1.512291 1 Gd dxx 29 1.301954 1 Gd px
56 -1.166684 1 Gd dxx 59 -1.084165 1 Gd dyy
61 -1.084165 1 Gd dzz 53 -0.961342 1 Gd dyy
55 -0.961343 1 Gd dzz 122 0.790371 2 Br s
Vector 56 Occ=0.000000D+00 E= 1.188396D-02
MO Center= 1.6D+00, -7.2D-09, 2.5D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.551788 2 Br dyz 54 -1.038197 1 Gd dyz
106 0.443268 1 Gd gxxyz 113 0.403211 1 Gd gyyyz
115 0.403211 1 Gd gyzzz 152 0.212221 2 Br dyz
96 0.193885 1 Gd fxyz 60 0.181125 1 Gd dyz
146 -0.178481 2 Br dyz 180 -0.174862 2 Br fxyz
Vector 57 Occ=0.000000D+00 E= 1.188402D-02
MO Center= 1.6D+00, 7.7D-09, 2.3D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.775893 2 Br dyy 165 -0.775895 2 Br dzz
53 -0.519097 1 Gd dyy 55 0.519100 1 Gd dzz
105 0.221634 1 Gd gxxyy 107 -0.221635 1 Gd gxxzz
112 0.201605 1 Gd gyyyy 116 -0.201606 1 Gd gzzzz
151 0.106110 2 Br dyy 153 -0.106111 2 Br dzz
Vector 58 Occ=0.000000D+00 E= 7.136789D-02
MO Center= 1.3D+00, -5.9D-08, -3.3D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.748879 2 Br dxz 52 1.444891 1 Gd dxz
28 1.043984 1 Gd pz 104 -0.516870 1 Gd gxxxz
109 -0.511054 1 Gd gxyyz 111 -0.511053 1 Gd gxzzz
161 0.406068 2 Br dxy 51 0.335486 1 Gd dxy
94 -0.305891 1 Gd fxxz 31 -0.302031 1 Gd pz
Vector 59 Occ=0.000000D+00 E= 7.136796D-02
MO Center= 1.3D+00, -1.0D-07, 3.0D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.748879 2 Br dxy 51 1.444890 1 Gd dxy
27 1.043984 1 Gd py 103 -0.516869 1 Gd gxxxy
108 -0.511053 1 Gd gxyyy 110 -0.511054 1 Gd gxyzz
162 -0.406068 2 Br dxz 52 -0.335486 1 Gd dxz
93 -0.305892 1 Gd fxxy 30 -0.302031 1 Gd py
Vector 60 Occ=0.000000D+00 E= 8.399252D-02
MO Center= -1.3D+00, 1.2D-06, 1.9D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.350229 1 Gd s 53 -10.987952 1 Gd dyy
55 -10.987953 1 Gd dzz 50 -10.433491 1 Gd dxx
56 -8.887501 1 Gd dxx 59 -8.805935 1 Gd dyy
61 -8.805934 1 Gd dzz 8 7.363994 1 Gd s
114 5.928265 1 Gd gyyzz 105 5.718451 1 Gd gxxyy
Vector 61 Occ=0.000000D+00 E= 1.364723D-01
MO Center= 2.9D+00, -8.1D-08, 3.8D-07, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -4.325745 2 Br s 9 4.040617 1 Gd s
26 3.481522 1 Gd px 139 2.717501 2 Br px
160 -1.849681 2 Br dxx 130 -1.562788 2 Br px
56 1.546341 1 Gd dxx 176 1.133331 2 Br fxxx
10 1.123191 1 Gd s 127 -0.997102 2 Br px
Vector 62 Occ=0.000000D+00 E= 1.420237D-01
MO Center= -8.9D-01, -3.0D-07, 4.7D-08, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.029541 1 Gd dyz 60 -2.035101 1 Gd dyz
113 -1.622201 1 Gd gyyyz 115 -1.622200 1 Gd gyzzz
106 -1.605923 1 Gd gxxyz 164 0.512723 2 Br dyz
48 -0.466777 1 Gd dyz 36 -0.368958 1 Gd dyz
96 0.169421 1 Gd fxyz 42 0.132624 1 Gd dyz
Vector 63 Occ=0.000000D+00 E= 1.420239D-01
MO Center= -8.9D-01, -3.0D-07, 2.2D-08, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.014776 1 Gd dyy 55 -2.014770 1 Gd dzz
59 -1.017547 1 Gd dyy 61 1.017554 1 Gd dzz
112 -0.811103 1 Gd gyyyy 116 0.811101 1 Gd gzzzz
105 -0.802964 1 Gd gxxyy 107 0.802961 1 Gd gxxzz
163 0.256363 2 Br dyy 165 -0.256359 2 Br dzz
Vector 64 Occ=0.000000D+00 E= 1.687182D-01
MO Center= 1.0D+00, 2.1D-06, 3.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 10.688745 2 Br s 163 -3.315235 2 Br dyy
165 -3.315234 2 Br dzz 160 -3.122359 2 Br dxx
10 -2.691815 1 Gd s 9 2.224214 1 Gd s
139 -1.603858 2 Br px 29 -1.394427 1 Gd px
121 -1.323701 2 Br s 154 -1.308222 2 Br dxx
Vector 65 Occ=0.000000D+00 E= 1.756645D-01
MO Center= 1.9D+00, -8.1D-06, -3.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.829904 2 Br pz 132 2.930642 2 Br pz
178 -2.157314 2 Br fxxz 183 -2.023088 2 Br fyyz
185 -2.023088 2 Br fzzz 129 1.796555 2 Br pz
141 -1.653532 2 Br pz 135 -1.407314 2 Br pz
173 -1.138146 2 Br fyyz 175 -1.138146 2 Br fzzz
Vector 66 Occ=0.000000D+00 E= 1.756646D-01
MO Center= 1.9D+00, 6.2D-06, -1.8D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 3.829904 2 Br py 131 2.930642 2 Br py
177 -2.157314 2 Br fxxy 182 -2.023088 2 Br fyyy
184 -2.023087 2 Br fyzz 128 1.796555 2 Br py
140 -1.653532 2 Br py 134 -1.407314 2 Br py
172 -1.138146 2 Br fyyy 174 -1.138147 2 Br fyzz
Vector 67 Occ=0.000000D+00 E= 1.853844D-01
MO Center= -9.1D-01, -4.2D-07, -2.5D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.338546 1 Gd dxz 58 -2.777144 1 Gd dxz
138 1.721774 2 Br pz 104 -1.319579 1 Gd gxxxz
109 -1.279713 1 Gd gxyyz 111 -1.279713 1 Gd gxzzz
162 -1.181982 2 Br dxz 183 -0.730300 2 Br fyyz
185 -0.730300 2 Br fzzz 28 -0.718142 1 Gd pz
Vector 68 Occ=0.000000D+00 E= 1.853844D-01
MO Center= -9.1D-01, -7.6D-07, -3.1D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.338546 1 Gd dxy 57 -2.777144 1 Gd dxy
137 1.721776 2 Br py 103 -1.319579 1 Gd gxxxy
108 -1.279713 1 Gd gxyyy 110 -1.279713 1 Gd gxyzz
161 -1.181982 2 Br dxy 182 -0.730301 2 Br fyyy
184 -0.730300 2 Br fyzz 27 -0.718142 1 Gd py
Vector 69 Occ=0.000000D+00 E= 2.141033D-01
MO Center= -5.3D-01, -3.5D-07, -7.2D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.497138 2 Br s 9 -6.061355 1 Gd s
50 3.392740 1 Gd dxx 59 2.084088 1 Gd dyy
61 2.084087 1 Gd dzz 29 -1.833356 1 Gd px
160 -1.805759 2 Br dxx 10 -1.624266 1 Gd s
122 1.566757 2 Br s 163 -1.447210 2 Br dyy
Vector 70 Occ=0.000000D+00 E= 2.944699D-01
MO Center= 2.9D-01, -2.1D-07, -4.1D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.889296 2 Br px 26 8.316206 1 Gd px
56 6.005852 1 Gd dxx 122 -4.685955 2 Br s
160 -4.583648 2 Br dxx 179 -2.852491 2 Br fxyy
181 -2.852491 2 Br fxzz 176 -2.492437 2 Br fxxx
130 2.456485 2 Br px 53 1.706626 1 Gd dyy
Vector 71 Occ=0.000000D+00 E= 3.874033D-01
MO Center= 8.6D-01, 3.6D-06, 6.4D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.913506 1 Gd s 136 4.815271 2 Br px
59 -4.200484 1 Gd dyy 61 -4.200484 1 Gd dzz
123 -3.378217 2 Br s 160 -3.296489 2 Br dxx
26 2.858036 1 Gd px 20 -2.576078 1 Gd px
8 -1.912985 1 Gd s 23 -1.744810 1 Gd px
Vector 72 Occ=0.000000D+00 E= 3.925433D-01
MO Center= 5.7D-01, -1.5D-06, -6.9D-06, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.183973 1 Gd pz 94 -2.451018 1 Gd fxxz
25 2.036851 1 Gd pz 89 -1.841853 1 Gd fyyz
91 -1.841853 1 Gd fzzz 162 -1.815347 2 Br dxz
84 -1.725170 1 Gd fxxz 99 -1.589373 1 Gd fyyz
101 -1.589373 1 Gd fzzz 156 1.371448 2 Br dxz
Vector 73 Occ=0.000000D+00 E= 3.925434D-01
MO Center= 5.7D-01, -1.4D-06, 4.7D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.183975 1 Gd py 93 -2.451019 1 Gd fxxy
24 2.036852 1 Gd py 88 -1.841853 1 Gd fyyy
90 -1.841854 1 Gd fyzz 161 -1.815346 2 Br dxy
83 -1.725171 1 Gd fxxy 98 -1.589373 1 Gd fyyy
100 -1.589374 1 Gd fyzz 155 1.371447 2 Br dxy
Vector 74 Occ=0.000000D+00 E= 4.282120D-01
MO Center= 1.6D+00, -1.2D-08, -7.1D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.182868 2 Br dyz 164 -1.741473 2 Br dyz
96 -0.917520 1 Gd fxyz 146 -0.346740 2 Br dyz
60 0.285863 1 Gd dyz 66 0.269520 1 Gd fxyz
180 0.185086 2 Br fxyz 152 0.168956 2 Br dyz
86 0.133108 1 Gd fxyz 76 0.081132 1 Gd fxyz
Vector 75 Occ=0.000000D+00 E= 4.282120D-01
MO Center= 1.6D+00, -9.5D-09, -7.4D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.091438 2 Br dyy 159 -1.091438 2 Br dzz
163 -0.870740 2 Br dyy 165 0.870742 2 Br dzz
95 -0.458742 1 Gd fxyy 97 0.458741 1 Gd fxzz
145 -0.173370 2 Br dyy 147 0.173370 2 Br dzz
59 0.142938 1 Gd dyy 61 -0.142925 1 Gd dzz
Vector 76 Occ=0.000000D+00 E= 4.461942D-01
MO Center= 1.2D-01, -2.2D-08, -1.9D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.091957 1 Gd fxyz 180 -2.077199 2 Br fxyz
66 -0.819150 1 Gd fxyz 164 -0.736449 2 Br dyz
158 0.581751 2 Br dyz 86 -0.453986 1 Gd fxyz
170 0.302560 2 Br fxyz 76 -0.228598 1 Gd fxyz
54 0.109427 1 Gd dyz 113 -0.097132 1 Gd gyyyz
Vector 77 Occ=0.000000D+00 E= 4.461947D-01
MO Center= 1.2D-01, -6.9D-09, -2.2D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.545959 1 Gd fxyy 97 -1.546005 1 Gd fxzz
179 -1.038600 2 Br fxyy 181 1.038607 2 Br fxzz
65 -0.409578 1 Gd fxyy 67 0.409577 1 Gd fxzz
163 -0.368218 2 Br dyy 165 0.368210 2 Br dzz
157 0.290867 2 Br dyy 159 -0.290858 2 Br dzz
Vector 78 Occ=0.000000D+00 E= 4.470601D-01
MO Center= -1.2D+00, 3.8D-06, 4.2D-06, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 23.932944 1 Gd s 56 -8.625485 1 Gd dxx
59 -7.761527 1 Gd dyy 61 -7.761526 1 Gd dzz
53 -3.435882 1 Gd dyy 55 -3.435881 1 Gd dzz
50 -3.363873 1 Gd dxx 20 2.623344 1 Gd px
10 -2.391374 1 Gd s 136 -2.069750 2 Br px
Vector 79 Occ=0.000000D+00 E= 4.620798D-01
MO Center= 6.7D-02, -8.2D-07, -5.4D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.532380 1 Gd pz 25 2.902333 1 Gd pz
99 -2.686129 1 Gd fyyz 101 -2.686195 1 Gd fzzz
84 -2.660989 1 Gd fxxz 89 -2.587867 1 Gd fyyz
91 -2.587858 1 Gd fzzz 28 2.452987 1 Gd pz
94 -2.151162 1 Gd fxxz 162 1.887879 2 Br dxz
Vector 80 Occ=0.000000D+00 E= 4.620798D-01
MO Center= 6.7D-02, -3.3D-06, 6.6D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.532379 1 Gd py 24 2.902332 1 Gd py
98 -2.686192 1 Gd fyyy 100 -2.686136 1 Gd fyzz
83 -2.660989 1 Gd fxxy 88 -2.587857 1 Gd fyyy
90 -2.587865 1 Gd fyzz 27 2.452986 1 Gd py
93 -2.151161 1 Gd fxxy 161 1.887879 2 Br dxy
Vector 81 Occ=0.000000D+00 E= 4.754376D-01
MO Center= -9.1D-01, -2.4D-08, -7.4D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.189992 1 Gd fyyz 100 -1.000384 1 Gd fyzz
101 -0.729937 1 Gd fzzz 69 -0.564682 1 Gd fyyz
183 0.388480 2 Br fyyz 98 0.333437 1 Gd fyyy
89 -0.306258 1 Gd fyyz 70 0.257946 1 Gd fyzz
71 0.188228 1 Gd fzzz 184 -0.177457 2 Br fyzz
Vector 82 Occ=0.000000D+00 E= 4.754376D-01
MO Center= -9.1D-01, -2.3D-08, -7.4D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.189982 1 Gd fyzz 99 1.000384 1 Gd fyyz
98 -0.729947 1 Gd fyyy 70 -0.564682 1 Gd fyzz
184 0.388480 2 Br fyzz 101 -0.333437 1 Gd fzzz
90 -0.306268 1 Gd fyzz 69 -0.257946 1 Gd fyyz
68 0.188228 1 Gd fyyy 183 0.177457 2 Br fyyz
Vector 83 Occ=0.000000D+00 E= 5.420838D-01
MO Center= 8.3D-01, -2.1D-06, 3.0D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.696676 1 Gd px 9 4.553752 1 Gd s
20 3.963932 1 Gd px 123 -3.746045 2 Br s
95 -2.873421 1 Gd fxyy 97 -2.873421 1 Gd fxzz
23 2.527415 1 Gd px 130 -2.505880 2 Br px
82 -2.331384 1 Gd fxxx 85 -2.228237 1 Gd fxyy
Vector 84 Occ=0.000000D+00 E= 5.431387D-01
MO Center= 5.8D-01, -6.6D-07, -2.4D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.598664 2 Br fxxz 156 1.206319 2 Br dxz
22 1.163784 1 Gd pz 99 -1.084438 1 Gd fyyz
101 -1.084421 1 Gd fzzz 132 -1.007264 2 Br pz
84 -0.843405 1 Gd fxxz 94 0.844332 1 Gd fxxz
25 0.819050 1 Gd pz 162 -0.798676 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 5.431388D-01
MO Center= 5.8D-01, 2.7D-06, -5.4D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.598664 2 Br fxxy 155 1.206319 2 Br dxy
21 1.163786 1 Gd py 98 -1.084422 1 Gd fyyy
100 -1.084437 1 Gd fyzz 131 -1.007264 2 Br py
83 -0.843405 1 Gd fxxy 93 0.844331 1 Gd fxxy
24 0.819050 1 Gd py 161 -0.798676 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 6.012936D-01
MO Center= 1.7D+00, -3.4D-08, -7.7D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.329107 2 Br fyyz 184 -1.047714 2 Br fyzz
185 -0.776372 2 Br fzzz 99 -0.401778 1 Gd fyyz
182 0.349239 2 Br fyyy 173 -0.279330 2 Br fyyz
100 0.180734 1 Gd fyzz 109 0.145288 1 Gd gxyyz
101 0.133924 1 Gd fzzz 174 0.125652 2 Br fyzz
Vector 87 Occ=0.000000D+00 E= 6.012936D-01
MO Center= 1.7D+00, -3.4D-08, -7.7D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.329108 2 Br fyzz 183 1.047714 2 Br fyyz
182 -0.776370 2 Br fyyy 100 -0.401778 1 Gd fyzz
185 -0.349239 2 Br fzzz 174 -0.279329 2 Br fyzz
99 -0.180734 1 Gd fyyz 110 0.145289 1 Gd gxyzz
98 0.133924 1 Gd fyyy 173 -0.125652 2 Br fyyz
Vector 88 Occ=0.000000D+00 E= 6.696263D-01
MO Center= 9.2D-01, -1.5D-08, -3.5D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.694954 2 Br fxyz 96 2.432829 1 Gd fxyz
66 -0.576561 1 Gd fxyz 106 -0.491255 1 Gd gxxyz
164 -0.404587 2 Br dyz 60 0.396078 1 Gd dyz
170 -0.349806 2 Br fxyz 158 0.252911 2 Br dyz
54 -0.221279 1 Gd dyz 86 -0.195721 1 Gd fxyz
Vector 89 Occ=0.000000D+00 E= 6.696265D-01
MO Center= 9.2D-01, -1.1D-08, -3.6D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.847474 2 Br fxyy 181 -1.847476 2 Br fxzz
95 1.216418 1 Gd fxyy 97 -1.216417 1 Gd fxzz
65 -0.288282 1 Gd fxyy 67 0.288282 1 Gd fxzz
105 -0.245624 1 Gd gxxyy 107 0.245623 1 Gd gxxzz
163 -0.202294 2 Br dyy 165 0.202293 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 7.422671D-01
MO Center= 2.2D-02, 1.2D-07, 1.5D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 4.237088 2 Br s 136 3.916665 2 Br px
26 3.744054 1 Gd px 56 3.398841 1 Gd dxx
160 -2.829064 2 Br dxx 163 -2.356810 2 Br dyy
165 -2.356810 2 Br dzz 122 1.974305 2 Br s
95 -1.913608 1 Gd fxyy 97 -1.913608 1 Gd fxzz
Vector 91 Occ=0.000000D+00 E= 7.914487D-01
MO Center= 1.8D+00, 2.4D-06, 9.8D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.062050 2 Br pz 183 -5.329498 2 Br fyyz
185 -5.329497 2 Br fzzz 129 5.283416 2 Br pz
178 -4.892504 2 Br fxxz 138 4.739325 2 Br pz
168 -2.869835 2 Br fxxz 173 -2.874912 2 Br fyyz
175 -2.874912 2 Br fzzz 135 -2.697056 2 Br pz
Vector 92 Occ=0.000000D+00 E= 7.914488D-01
MO Center= 1.8D+00, -2.4D-06, 8.4D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.062051 2 Br py 182 -5.329497 2 Br fyyy
184 -5.329497 2 Br fyzz 128 5.283416 2 Br py
177 -4.892504 2 Br fxxy 137 4.739325 2 Br py
167 -2.869835 2 Br fxxy 172 -2.874912 2 Br fyyy
174 -2.874912 2 Br fyzz 134 -2.697057 2 Br py
Vector 93 Occ=0.000000D+00 E= 8.065184D-01
MO Center= 2.4D+00, -1.7D-07, -1.1D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.825021 2 Br s 130 -7.876509 2 Br px
123 7.735355 2 Br s 176 4.564660 2 Br fxxx
121 -4.318204 2 Br s 127 -4.146729 2 Br px
136 -4.150410 2 Br px 179 3.764962 2 Br fxyy
181 3.764962 2 Br fxzz 154 -3.651935 2 Br dxx
Vector 94 Occ=0.000000D+00 E= 8.654789D-01
MO Center= 5.2D-01, -5.8D-08, -3.8D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.589822 2 Br fxxz 94 2.435961 1 Gd fxxz
162 1.657957 2 Br dxz 58 1.560046 1 Gd dxz
138 -0.806369 2 Br pz 183 0.672574 2 Br fyyz
185 0.672573 2 Br fzzz 177 -0.605002 2 Br fxxy
28 0.598747 1 Gd pz 93 0.569059 1 Gd fxxy
Vector 95 Occ=0.000000D+00 E= 8.654790D-01
MO Center= 5.2D-01, 9.4D-08, -3.8D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.589822 2 Br fxxy 93 2.435961 1 Gd fxxy
161 1.657957 2 Br dxy 57 1.560046 1 Gd dxy
137 -0.806370 2 Br py 182 0.672574 2 Br fyyy
184 0.672574 2 Br fyzz 178 0.605002 2 Br fxxz
27 0.598747 1 Gd py 94 -0.569059 1 Gd fxxz
Vector 96 Occ=0.000000D+00 E= 9.129949D-01
MO Center= 1.3D+00, -8.5D-08, -7.0D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.423482 2 Br px 179 -5.925144 2 Br fxyy
181 -5.925143 2 Br fxzz 130 5.889796 2 Br px
160 -5.659464 2 Br dxx 26 4.394826 1 Gd px
123 3.414028 2 Br s 176 -3.325787 2 Br fxxx
127 3.108937 2 Br px 56 2.626642 1 Gd dxx
Vector 97 Occ=0.000000D+00 E= 1.035663D+00
MO Center= 3.7D-01, -1.3D-09, -2.8D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.204774 2 Br px 123 -4.689746 2 Br s
26 4.157764 1 Gd px 56 3.543095 1 Gd dxx
8 -3.468638 1 Gd s 92 3.458800 1 Gd fxxx
23 -3.046776 1 Gd px 160 -2.762863 2 Br dxx
9 2.713737 1 Gd s 53 2.659308 1 Gd dyy
Vector 98 Occ=0.000000D+00 E= 1.454495D+00
MO Center= -9.8D-01, -1.5D-07, -4.1D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.123405 1 Gd gyyzz 112 -0.892692 1 Gd gyyyy
116 -0.892695 1 Gd gzzzz 8 -0.451841 1 Gd s
9 0.356192 1 Gd s 122 0.347965 2 Br s
50 0.344041 1 Gd dxx 53 0.275160 1 Gd dyy
55 0.275160 1 Gd dzz 105 -0.233718 1 Gd gxxyy
Vector 99 Occ=0.000000D+00 E= 1.454498D+00
MO Center= -9.8D-01, -1.6D-07, -4.4D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958037 1 Gd gyyyz 115 -2.958042 1 Gd gyzzz
Vector 100 Occ=0.000000D+00 E= 1.455550D+00
MO Center= -3.9D-01, 5.7D-07, 6.9D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.930641 1 Gd s 122 -7.075466 2 Br s
9 -6.941123 1 Gd s 50 -6.764337 1 Gd dxx
114 6.208551 1 Gd gyyzz 53 -5.358178 1 Gd dyy
55 -5.358178 1 Gd dzz 130 -4.654114 2 Br px
105 4.463935 1 Gd gxxyy 107 4.463926 1 Gd gxxzz
Vector 101 Occ=0.000000D+00 E= 1.457778D+00
MO Center= -9.6D-01, -1.2D-07, -1.7D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.174768 1 Gd gxyzz 108 -2.058282 1 Gd gxyyy
109 -1.002710 1 Gd gxyyz 111 0.334242 1 Gd gxzzz
174 -0.202158 2 Br fyzz 172 0.067385 2 Br fyyy
173 0.032828 2 Br fyyz 184 0.027642 2 Br fyzz
Vector 102 Occ=0.000000D+00 E= 1.457778D+00
MO Center= -9.6D-01, -1.2D-07, -1.7D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.174767 1 Gd gxyyz 111 -2.058284 1 Gd gxzzz
110 1.002711 1 Gd gxyzz 108 -0.334241 1 Gd gxyyy
173 -0.202159 2 Br fyyz 175 0.067385 2 Br fzzz
174 -0.032828 2 Br fyzz 183 0.027641 2 Br fyyz
Vector 103 Occ=0.000000D+00 E= 1.475970D+00
MO Center= -7.7D-01, -1.0D-07, -1.2D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.441584 1 Gd gxxyz 113 -1.159591 1 Gd gyyyz
115 -1.159580 1 Gd gyzzz 170 0.834936 2 Br fxyz
152 -0.307718 2 Br dyz 158 0.270893 2 Br dyz
164 -0.196379 2 Br dyz 54 0.143126 1 Gd dyz
180 0.138721 2 Br fxyz 96 0.133274 1 Gd fxyz
Vector 104 Occ=0.000000D+00 E= 1.475970D+00
MO Center= -7.7D-01, -1.0D-07, -1.3D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.220797 1 Gd gxxyy 107 -3.220813 1 Gd gxxzz
112 -0.579785 1 Gd gyyyy 116 0.579773 1 Gd gzzzz
169 0.417466 2 Br fxyy 171 -0.417472 2 Br fxzz
151 -0.153860 2 Br dyy 153 0.153858 2 Br dzz
157 0.135444 2 Br dyy 159 -0.135450 2 Br dzz
Vector 105 Occ=0.000000D+00 E= 1.521430D+00
MO Center= -3.0D-01, -2.0D-07, -7.0D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.292076 1 Gd gxxxz 132 1.867766 2 Br pz
109 -1.632278 1 Gd gxyyz 111 -1.632263 1 Gd gxzzz
178 -1.584382 2 Br fxxz 25 1.500096 1 Gd pz
22 1.465422 1 Gd pz 89 -1.085143 1 Gd fyyz
91 -1.085142 1 Gd fzzz 129 1.022340 2 Br pz
Vector 106 Occ=0.000000D+00 E= 1.521430D+00
MO Center= -3.0D-01, 8.3D-07, -2.5D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.292077 1 Gd gxxxy 131 1.867766 2 Br py
108 -1.632265 1 Gd gxyyy 110 -1.632274 1 Gd gxyzz
177 -1.584382 2 Br fxxy 24 1.500090 1 Gd py
21 1.465418 1 Gd py 88 -1.085139 1 Gd fyyy
90 -1.085139 1 Gd fyzz 128 1.022340 2 Br py
Vector 107 Occ=0.000000D+00 E= 1.523625D+00
MO Center= -1.0D+00, 4.4D-07, 2.0D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.556095 1 Gd s 9 -10.679207 1 Gd s
105 8.906539 1 Gd gxxyy 107 8.906538 1 Gd gxxzz
53 -7.642022 1 Gd dyy 55 -7.642023 1 Gd dzz
114 7.514309 1 Gd gyyzz 50 -6.441388 1 Gd dxx
59 3.757727 1 Gd dyy 61 3.757727 1 Gd dzz
Vector 108 Occ=0.000000D+00 E= 1.641663D+00
MO Center= -4.9D-01, 4.2D-07, 3.0D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.036795 1 Gd px 20 8.798660 1 Gd px
82 -6.576531 1 Gd fxxx 85 -6.571282 1 Gd fxyy
87 -6.571281 1 Gd fxzz 92 -5.689445 1 Gd fxxx
95 -5.146814 1 Gd fxyy 97 -5.146814 1 Gd fxzz
17 -4.864421 1 Gd px 122 -3.961804 2 Br s
Vector 109 Occ=0.000000D+00 E= 1.663500D+00
MO Center= -9.2D-01, 1.7D-07, -1.5D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.281880 1 Gd pz 22 10.920999 1 Gd pz
84 -8.139795 1 Gd fxxz 89 -8.089622 1 Gd fyyz
91 -8.089624 1 Gd fzzz 94 -6.555406 1 Gd fxxz
99 -6.491179 1 Gd fyyz 101 -6.491178 1 Gd fzzz
19 -6.006467 1 Gd pz 24 2.205128 1 Gd py
Vector 110 Occ=0.000000D+00 E= 1.663500D+00
MO Center= -9.2D-01, -9.9D-07, 7.3D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.281881 1 Gd py 21 10.921000 1 Gd py
83 -8.139796 1 Gd fxxy 88 -8.089625 1 Gd fyyy
90 -8.089623 1 Gd fyzz 93 -6.555406 1 Gd fxxy
98 -6.491178 1 Gd fyyy 100 -6.491180 1 Gd fyzz
18 -6.006468 1 Gd py 25 -2.205129 1 Gd pz
Vector 111 Occ=0.000000D+00 E= 1.733724D+00
MO Center= -7.0D-02, 6.8D-08, 2.3D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.904794 1 Gd dxz 150 -1.496814 2 Br dxz
156 1.501370 2 Br dxz 109 -1.388648 1 Gd gxyyz
111 -1.388642 1 Gd gxzzz 25 -0.985322 1 Gd pz
58 0.876688 1 Gd dxz 178 -0.873205 2 Br fxxz
94 0.819967 1 Gd fxxz 168 0.794322 2 Br fxxz
Vector 112 Occ=0.000000D+00 E= 1.733724D+00
MO Center= -7.0D-02, -3.4D-07, 3.0D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.904794 1 Gd dxy 149 -1.496814 2 Br dxy
155 1.501369 2 Br dxy 108 -1.388643 1 Gd gxyyy
110 -1.388648 1 Gd gxyzz 24 -0.985315 1 Gd py
57 0.876688 1 Gd dxy 177 -0.873205 2 Br fxxy
93 0.819964 1 Gd fxxy 167 0.794321 2 Br fxxy
Vector 113 Occ=0.000000D+00 E= 1.744460D+00
MO Center= 7.3D-01, -1.7D-07, 8.5D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.075023 2 Br dyy 153 -1.075015 2 Br dzz
157 -1.038661 2 Br dyy 159 1.038711 2 Br dzz
47 0.878920 1 Gd dyy 49 -0.878920 1 Gd dzz
53 -0.630779 1 Gd dyy 55 0.630771 1 Gd dzz
163 0.390496 2 Br dyy 165 -0.390468 2 Br dzz
Vector 114 Occ=0.000000D+00 E= 1.744460D+00
MO Center= 7.3D-01, -1.7D-07, 8.6D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.150036 2 Br dyz 158 -2.077371 2 Br dyz
48 1.757845 1 Gd dyz 54 -1.261561 1 Gd dyz
164 0.780963 2 Br dyz 106 0.732736 1 Gd gxxyz
146 -0.631777 2 Br dyz 60 0.442770 1 Gd dyz
42 -0.421696 1 Gd dyz 36 -0.416115 1 Gd dyz
Vector 115 Occ=0.000000D+00 E= 1.756846D+00
MO Center= 1.7D+00, 1.4D-07, 2.1D-07, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 64.390624 2 Br s 121 -20.243251 2 Br s
157 -19.131384 2 Br dyy 159 -19.131381 2 Br dzz
154 -18.899301 2 Br dxx 123 14.945086 2 Br s
160 -11.284978 2 Br dxx 163 -10.478106 2 Br dyy
165 -10.478107 2 Br dzz 130 -5.833542 2 Br px
Vector 116 Occ=0.000000D+00 E= 1.779817D+00
MO Center= 3.1D-02, -3.2D-07, 1.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.917742 1 Gd dyy 49 -0.917742 1 Gd dzz
157 0.838533 2 Br dyy 159 -0.838530 2 Br dzz
151 -0.833838 2 Br dyy 153 0.833839 2 Br dzz
105 -0.818903 1 Gd gxxyy 107 0.818904 1 Gd gxxzz
112 -0.572368 1 Gd gyyyy 116 0.572369 1 Gd gzzzz
Vector 117 Occ=0.000000D+00 E= 1.779817D+00
MO Center= 3.1D-02, -3.3D-07, 1.3D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.835492 1 Gd dyz 158 1.677066 2 Br dyz
152 -1.667679 2 Br dyz 106 -1.637790 1 Gd gxxyz
113 -1.144717 1 Gd gyyyz 115 -1.144716 1 Gd gyzzz
164 -0.770996 2 Br dyz 60 0.677088 1 Gd dyz
36 -0.558289 1 Gd dyz 146 0.484075 2 Br dyz
Vector 118 Occ=0.000000D+00 E= 1.802332D+00
MO Center= 1.8D+00, 2.6D-08, -2.9D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.649075 2 Br fyyz 174 -2.192244 2 Br fyzz
183 -1.769050 2 Br fyyz 184 1.463979 2 Br fyzz
175 -0.883023 2 Br fzzz 172 0.730746 2 Br fyyy
185 0.589687 2 Br fzzz 182 -0.487996 2 Br fyyy
109 0.378066 1 Gd gxyyz 110 -0.312869 1 Gd gxyzz
Vector 119 Occ=0.000000D+00 E= 1.802332D+00
MO Center= 1.8D+00, 2.6D-08, -2.9D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 2.649075 2 Br fyzz 173 2.192244 2 Br fyyz
184 -1.769050 2 Br fyzz 183 -1.463979 2 Br fyyz
172 -0.883022 2 Br fyyy 175 -0.730746 2 Br fzzz
182 0.589686 2 Br fyyy 185 0.487996 2 Br fzzz
110 0.378066 1 Gd gxyzz 109 0.312869 1 Gd gxyyz
Vector 120 Occ=0.000000D+00 E= 1.828777D+00
MO Center= 1.7D+00, -7.7D-08, -2.4D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.579257 2 Br fxyz 180 -3.969957 2 Br fxyz
106 -1.270604 1 Gd gxxyz 86 -0.556942 1 Gd fxyz
113 0.379574 1 Gd gyyyz 115 0.379574 1 Gd gyzzz
66 0.256076 1 Gd fxyz 54 -0.223196 1 Gd dyz
96 -0.198872 1 Gd fxyz 60 -0.170442 1 Gd dyz
Vector 121 Occ=0.000000D+00 E= 1.828777D+00
MO Center= 1.7D+00, -7.8D-08, -2.2D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.789629 2 Br fxyy 171 -2.789629 2 Br fxzz
179 -1.984977 2 Br fxyy 181 1.984980 2 Br fxzz
105 -0.635306 1 Gd gxxyy 107 0.635306 1 Gd gxxzz
85 -0.278469 1 Gd fxyy 87 0.278470 1 Gd fxzz
112 0.189785 1 Gd gyyyy 116 -0.189784 1 Gd gzzzz
Vector 122 Occ=0.000000D+00 E= 1.847061D+00
MO Center= 5.6D-01, -1.3D-08, 5.5D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 33.111768 2 Br s 154 -10.870200 2 Br dxx
121 -10.621323 2 Br s 157 -9.358628 2 Br dyy
159 -9.358629 2 Br dzz 123 9.245545 2 Br s
23 7.863239 1 Gd px 20 6.887737 1 Gd px
163 -6.205583 2 Br dyy 165 -6.205583 2 Br dzz
Vector 123 Occ=0.000000D+00 E= 1.890776D+00
MO Center= 1.5D+00, -4.0D-08, -6.7D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.305691 1 Gd gxxxz 178 2.293741 2 Br fxxz
132 -2.179222 2 Br pz 156 1.969905 2 Br dxz
52 -1.775064 1 Gd dxz 168 -1.766301 2 Br fxxz
150 -1.725595 2 Br dxz 162 -1.403568 2 Br dxz
25 -1.338705 1 Gd pz 129 -1.263592 2 Br pz
Vector 124 Occ=0.000000D+00 E= 1.890776D+00
MO Center= 1.5D+00, 1.3D-07, -3.7D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.305692 1 Gd gxxxy 177 2.293739 2 Br fxxy
131 -2.179220 2 Br py 155 1.969906 2 Br dxy
51 -1.775065 1 Gd dxy 167 -1.766300 2 Br fxxy
149 -1.725595 2 Br dxy 161 -1.403568 2 Br dxy
24 -1.338705 1 Gd py 128 -1.263591 2 Br py
Vector 125 Occ=0.000000D+00 E= 1.943716D+00
MO Center= 7.4D-01, -6.5D-08, -6.7D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.461069 1 Gd gxxxz 168 3.076926 2 Br fxxz
52 -2.916236 1 Gd dxz 109 2.279843 1 Gd gxyyz
111 2.279842 1 Gd gxzzz 178 -2.155603 2 Br fxxz
132 -1.231110 2 Br pz 183 1.037864 2 Br fyyz
185 1.037863 2 Br fzzz 94 1.028099 1 Gd fxxz
Vector 126 Occ=0.000000D+00 E= 1.943716D+00
MO Center= 7.4D-01, -4.5D-08, -4.4D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.461068 1 Gd gxxxy 167 3.076926 2 Br fxxy
51 -2.916235 1 Gd dxy 108 2.279841 1 Gd gxyyy
110 2.279842 1 Gd gxyzz 177 -2.155605 2 Br fxxy
131 -1.231108 2 Br py 182 1.037862 2 Br fyyy
184 1.037863 2 Br fyzz 93 1.028100 1 Gd fxxy
Vector 127 Occ=0.000000D+00 E= 2.041751D+00
MO Center= 1.6D+00, -4.8D-08, -3.6D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.512656 2 Br s 136 -6.036302 2 Br px
179 4.951281 2 Br fxyy 181 4.951280 2 Br fxzz
130 -4.552972 2 Br px 121 -4.412431 2 Br s
154 -4.250205 2 Br dxx 157 -4.170215 2 Br dyy
159 -4.170215 2 Br dzz 123 4.108109 2 Br s
Vector 128 Occ=0.000000D+00 E= 2.126280D+00
MO Center= 1.8D+00, -8.2D-08, -3.5D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.576605 2 Br pz 129 14.657314 2 Br pz
135 -8.593317 2 Br pz 178 -8.298646 2 Br fxxz
183 -8.293476 2 Br fyyz 185 -8.293474 2 Br fzzz
168 -7.271800 2 Br fxxz 173 -7.164304 2 Br fyyz
175 -7.164305 2 Br fzzz 131 6.795908 2 Br py
Vector 129 Occ=0.000000D+00 E= 2.126280D+00
MO Center= 1.8D+00, 5.9D-08, -5.1D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.576606 2 Br py 128 14.657315 2 Br py
134 -8.593318 2 Br py 177 -8.298646 2 Br fxxy
182 -8.293475 2 Br fyyy 184 -8.293476 2 Br fyzz
167 -7.271800 2 Br fxxy 172 -7.164305 2 Br fyyy
174 -7.164304 2 Br fyzz 132 -6.795908 2 Br pz
Vector 130 Occ=0.000000D+00 E= 2.234004D+00
MO Center= -9.8D-01, -2.2D-07, -2.2D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.812919 1 Gd fyyz 99 -1.464938 1 Gd fyyz
90 -1.435107 1 Gd fyzz 91 -0.937652 1 Gd fzzz
69 -0.921392 1 Gd fyyz 100 0.747388 1 Gd fyzz
79 -0.637748 1 Gd fyyz 101 0.488315 1 Gd fzzz
88 0.478375 1 Gd fyyy 70 0.470079 1 Gd fyzz
Vector 131 Occ=0.000000D+00 E= 2.234004D+00
MO Center= -9.8D-01, -2.2D-07, -2.2D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.812921 1 Gd fyzz 100 -1.464938 1 Gd fyzz
89 1.435107 1 Gd fyyz 88 -0.937650 1 Gd fyyy
70 -0.921392 1 Gd fyzz 99 -0.747388 1 Gd fyyz
80 -0.637748 1 Gd fyzz 98 0.488316 1 Gd fyyy
91 -0.478375 1 Gd fzzz 69 -0.470079 1 Gd fyyz
Vector 132 Occ=0.000000D+00 E= 2.273208D+00
MO Center= -9.3D-01, -1.5D-07, -1.6D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.164026 1 Gd fxyz 96 -2.894195 1 Gd fxyz
66 -1.665984 1 Gd fxyz 76 -1.146382 1 Gd fxyz
180 -1.089498 2 Br fxyz 170 0.920859 2 Br fxyz
54 -0.448888 1 Gd dyz 113 0.387344 1 Gd gyyyz
115 0.387344 1 Gd gyzzz 164 0.160700 2 Br dyz
Vector 133 Occ=0.000000D+00 E= 2.273210D+00
MO Center= -9.3D-01, -1.5D-07, -1.7D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.582014 1 Gd fxyy 87 -2.582015 1 Gd fxzz
95 -1.447097 1 Gd fxyy 97 1.447097 1 Gd fxzz
65 -0.832992 1 Gd fxyy 67 0.832992 1 Gd fxzz
75 -0.573195 1 Gd fxyy 77 0.573195 1 Gd fxzz
179 -0.544748 2 Br fxyy 181 0.544747 2 Br fxzz
Vector 134 Occ=0.000000D+00 E= 2.292606D+00
MO Center= 2.0D-01, 9.4D-08, 7.0D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.745027 2 Br s 130 14.447630 2 Br px
127 8.363730 2 Br px 179 -5.515663 2 Br fxyy
181 -5.515663 2 Br fxzz 154 -5.475609 2 Br dxx
133 -5.141650 2 Br px 121 -4.933508 2 Br s
123 4.465705 2 Br s 157 -4.385052 2 Br dyy
Vector 135 Occ=0.000000D+00 E= 2.330677D+00
MO Center= 1.1D+00, -1.6D-08, -1.1D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.404334 2 Br s 130 18.909490 2 Br px
127 10.782662 2 Br px 121 -9.843325 2 Br s
157 -9.497681 2 Br dyy 159 -9.497680 2 Br dzz
176 -7.827607 2 Br fxxx 154 -7.236540 2 Br dxx
123 6.691315 2 Br s 179 -6.697770 2 Br fxyy
Vector 136 Occ=0.000000D+00 E= 2.414905D+00
MO Center= -9.1D-01, -2.3D-07, 6.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.123764 1 Gd fxxy 93 -2.762997 1 Gd fxxy
51 2.022266 1 Gd dxy 103 -1.958995 1 Gd gxxxy
177 1.211555 2 Br fxxy 88 -1.039985 1 Gd fyyy
90 -1.040006 1 Gd fyzz 63 -1.007404 1 Gd fxxy
57 -0.866492 1 Gd dxy 108 -0.803601 1 Gd gxyyy
Vector 137 Occ=0.000000D+00 E= 2.414905D+00
MO Center= -9.1D-01, -6.9D-08, -3.6D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.123763 1 Gd fxxz 94 -2.762997 1 Gd fxxz
52 2.022266 1 Gd dxz 104 -1.958995 1 Gd gxxxz
178 1.211555 2 Br fxxz 89 -1.040007 1 Gd fyyz
91 -1.039986 1 Gd fzzz 64 -1.007404 1 Gd fxxz
58 -0.866492 1 Gd dxz 109 -0.803600 1 Gd gxyyz
Vector 138 Occ=0.000000D+00 E= 2.650055D+00
MO Center= -6.2D-01, -1.0D-07, -1.4D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.504633 2 Br px 127 6.014994 2 Br px
114 -4.892199 1 Gd gyyzz 53 4.783749 1 Gd dyy
55 4.783749 1 Gd dzz 136 4.672174 2 Br px
133 -3.594043 2 Br px 8 -3.574845 1 Gd s
179 -3.575423 2 Br fxyy 181 -3.575423 2 Br fxzz
Vector 139 Occ=0.000000D+00 E= 3.561073D+00
MO Center= -1.0D+00, 6.0D-07, 5.9D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.789145 1 Gd gyyzz 105 16.293534 1 Gd gxxyy
107 16.293541 1 Gd gxxzz 53 -12.924505 1 Gd dyy
55 -12.924517 1 Gd dzz 112 9.394385 1 Gd gyyyy
116 9.394393 1 Gd gzzzz 50 -8.935696 1 Gd dxx
6 8.273712 1 Gd s 9 -7.524835 1 Gd s
Vector 140 Occ=0.000000D+00 E= 3.800644D+00
MO Center= -1.0D+00, 2.5D-07, 2.3D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.201151 1 Gd dyy 55 -31.201147 1 Gd dzz
105 -19.608495 1 Gd gxxyy 107 19.608488 1 Gd gxxzz
112 -19.592245 1 Gd gyyyy 116 19.592242 1 Gd gzzzz
47 -8.435909 1 Gd dyy 49 8.435908 1 Gd dzz
41 1.636409 1 Gd dyy 43 -1.636409 1 Gd dzz
Vector 141 Occ=0.000000D+00 E= 3.800648D+00
MO Center= -1.0D+00, 2.6D-07, 2.1D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.402299 1 Gd dyz 106 -39.216990 1 Gd gxxyz
113 -39.184488 1 Gd gyyyz 115 -39.184488 1 Gd gyzzz
48 -16.871817 1 Gd dyz 42 3.272818 1 Gd dyz
60 -2.454653 1 Gd dyz 164 0.285297 2 Br dyz
36 -0.265930 1 Gd dyz 158 -0.219932 2 Br dyz
Vector 142 Occ=0.000000D+00 E= 4.147474D+00
MO Center= -2.8D-01, 4.4D-07, 1.9D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 52.045972 1 Gd dxz 109 -32.739185 1 Gd gxyyz
111 -32.739183 1 Gd gxzzz 104 -32.306623 1 Gd gxxxz
132 -19.468796 2 Br pz 46 -14.077110 1 Gd dxz
51 12.194933 1 Gd dxy 129 -10.384113 2 Br pz
108 -7.671144 1 Gd gxyyy 110 -7.671145 1 Gd gxyzz
Vector 143 Occ=0.000000D+00 E= 4.147474D+00
MO Center= -2.8D-01, 2.8D-07, -6.1D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 52.045982 1 Gd dxy 108 -32.739189 1 Gd gxyyy
110 -32.739192 1 Gd gxyzz 103 -32.306629 1 Gd gxxxy
131 -19.468787 2 Br py 45 -14.077113 1 Gd dxy
52 -12.194937 1 Gd dxz 128 -10.384109 2 Br py
109 7.671147 1 Gd gxyyz 111 7.671146 1 Gd gxzzz
Vector 144 Occ=0.000000D+00 E= 4.218439D+00
MO Center= 1.0D+00, -4.9D-07, 2.5D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 15.384421 1 Gd px 130 -9.104849 2 Br px
50 9.056523 1 Gd dxx 85 -7.832937 1 Gd fxyy
87 -7.832937 1 Gd fxzz 82 -7.774924 1 Gd fxxx
102 -5.888092 1 Gd gxxxx 119 -5.878008 2 Br s
114 5.106014 1 Gd gyyzz 17 -5.077996 1 Gd px
Vector 145 Occ=0.000000D+00 E= 4.238360D+00
MO Center= 1.1D-01, -9.9D-07, -3.6D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 30.653079 1 Gd pz 132 26.242440 2 Br pz
52 21.788980 1 Gd dxz 84 -15.501816 1 Gd fxxz
89 -15.501591 1 Gd fyyz 91 -15.501590 1 Gd fzzz
129 14.047295 2 Br pz 104 -13.568848 1 Gd gxxxz
109 -13.611739 1 Gd gxyyz 111 -13.611741 1 Gd gxzzz
Vector 146 Occ=0.000000D+00 E= 4.238360D+00
MO Center= 1.1D-01, 9.8D-07, -3.5D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 30.653087 1 Gd py 131 26.242437 2 Br py
51 21.788966 1 Gd dxy 83 -15.501820 1 Gd fxxy
88 -15.501594 1 Gd fyyy 90 -15.501594 1 Gd fyzz
128 14.047294 2 Br py 103 -13.568839 1 Gd gxxxy
108 -13.611732 1 Gd gxyyy 110 -13.611730 1 Gd gxyzz
Vector 147 Occ=0.000000D+00 E= 4.309104D+00
MO Center= -6.2D-01, 2.1D-06, 4.9D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 45.392138 1 Gd px 82 -23.082759 1 Gd fxxx
85 -23.056618 1 Gd fxyy 87 -23.056618 1 Gd fxzz
17 -15.121187 1 Gd px 23 7.615629 1 Gd px
95 -3.944399 1 Gd fxyy 97 -3.944399 1 Gd fxzz
92 -3.702816 1 Gd fxxx 50 3.547834 1 Gd dxx
Vector 148 Occ=0.000000D+00 E= 4.326557D+00
MO Center= 9.3D-03, -7.0D-07, -6.5D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 37.320811 1 Gd pz 52 -29.211894 1 Gd dxz
132 -20.241256 2 Br pz 84 -19.057878 1 Gd fxxz
89 -19.118679 1 Gd fyyz 91 -19.118679 1 Gd fzzz
109 18.323077 1 Gd gxyyz 111 18.323073 1 Gd gxzzz
104 18.102063 1 Gd gxxxz 19 -12.525157 1 Gd pz
Vector 149 Occ=0.000000D+00 E= 4.326557D+00
MO Center= 9.3D-03, -2.5D-06, 7.8D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.320804 1 Gd py 51 -29.211887 1 Gd dxy
131 -20.241267 2 Br py 83 -19.057875 1 Gd fxxy
88 -19.118675 1 Gd fyyy 90 -19.118676 1 Gd fyzz
108 18.323068 1 Gd gxyyy 110 18.323073 1 Gd gxyzz
103 18.102058 1 Gd gxxxy 18 -12.525154 1 Gd py
Vector 150 Occ=0.000000D+00 E= 4.434929D+00
MO Center= 1.7D+00, -7.5D-08, -7.0D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 43.660139 2 Br px 127 23.503835 2 Br px
166 -15.469963 2 Br fxxx 169 -15.408611 2 Br fxyy
171 -15.408611 2 Br fxzz 179 -11.899579 2 Br fxyy
181 -11.899579 2 Br fxzz 176 -11.279297 2 Br fxxx
133 -10.656511 2 Br px 122 9.512996 2 Br s
Vector 151 Occ=0.000000D+00 E= 5.142837D+00
MO Center= -6.1D-01, -3.6D-08, -3.4D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 38.733407 1 Gd dxx 102 -22.787521 1 Gd gxxxx
114 17.815947 1 Gd gyyzz 105 -14.554552 1 Gd gxxyy
107 -14.554553 1 Gd gxxzz 53 -12.927433 1 Gd dyy
55 -12.927431 1 Gd dzz 20 -11.741656 1 Gd px
130 -11.146162 2 Br px 122 -9.604020 2 Br s
Vector 152 Occ=0.000000D+00 E= 6.391289D+00
MO Center= -9.8D-01, 1.9D-08, 2.0D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.500760 1 Gd s 105 -6.551300 1 Gd gxxyy
107 -6.551300 1 Gd gxxzz 114 -5.937041 1 Gd gyyzz
6 -5.029760 1 Gd s 50 4.146164 1 Gd dxx
102 -3.557963 1 Gd gxxxx 44 -3.271277 1 Gd dxx
53 3.183658 1 Gd dyy 55 3.183658 1 Gd dzz
Vector 153 Occ=0.000000D+00 E= 7.165517D+00
MO Center= -9.8D-01, 2.9D-07, 3.3D-07, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.438123 1 Gd fyyz 89 -2.349483 1 Gd fyyz
69 -1.922049 1 Gd fyyz 80 -1.546191 1 Gd fyzz
81 -1.146075 1 Gd fzzz 90 1.056609 1 Gd fyzz
70 0.864383 1 Gd fyzz 91 0.783191 1 Gd fzzz
99 0.750165 1 Gd fyyz 71 0.640702 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 7.165517D+00
MO Center= -9.8D-01, 2.9D-07, 3.3D-07, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.438123 1 Gd fyzz 90 -2.349486 1 Gd fyzz
70 -1.922049 1 Gd fyzz 79 1.546191 1 Gd fyyz
78 -1.146075 1 Gd fyyy 89 -1.056609 1 Gd fyyz
69 -0.864383 1 Gd fyyz 88 0.783189 1 Gd fyyy
100 0.750166 1 Gd fyzz 68 0.640701 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.185853D+00
MO Center= -9.8D-01, 1.2D-07, 1.4D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.171228 1 Gd fxyz 86 -4.257766 1 Gd fxyz
66 -3.438817 1 Gd fxyz 96 1.420438 1 Gd fxyz
180 0.253324 2 Br fxyz 170 -0.135852 2 Br fxyz
106 0.106458 1 Gd gxxyz 54 -0.082506 1 Gd dyz
42 0.070685 1 Gd dyz 164 -0.066172 2 Br dyz
Vector 156 Occ=0.000000D+00 E= 7.185862D+00
MO Center= -9.8D-01, 1.3D-07, 1.4D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.085613 1 Gd fxyy 77 -3.085612 1 Gd fxzz
85 -2.128880 1 Gd fxyy 87 2.128882 1 Gd fxzz
65 -1.719411 1 Gd fxyy 67 1.719411 1 Gd fxzz
95 0.710218 1 Gd fxyy 97 -0.710218 1 Gd fxzz
179 0.126662 2 Br fxyy 181 -0.126662 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.267346D+00
MO Center= -1.0D+00, 4.8D-08, 2.7D-08, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.878396 1 Gd fxxy 83 -2.793703 1 Gd fxxy
63 -2.131743 1 Gd fxxy 93 1.222595 1 Gd fxxy
78 -0.975914 1 Gd fyyy 80 -0.976053 1 Gd fyzz
74 -0.735137 1 Gd fxxz 88 0.714267 1 Gd fyyy
90 0.714361 1 Gd fyzz 68 0.532305 1 Gd fyyy
Vector 158 Occ=0.000000D+00 E= 7.267346D+00
MO Center= -1.0D+00, 3.4D-08, 6.5D-08, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.878396 1 Gd fxxz 84 -2.793703 1 Gd fxxz
64 -2.131743 1 Gd fxxz 94 1.222595 1 Gd fxxz
79 -0.976054 1 Gd fyyz 81 -0.975914 1 Gd fzzz
73 0.735137 1 Gd fxxy 89 0.714362 1 Gd fyyz
91 0.714266 1 Gd fzzz 69 0.532384 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.359671D+00
MO Center= -1.1D+00, 1.0D-07, 1.3D-07, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.435525 1 Gd fxyy 77 2.435526 1 Gd fxzz
85 -2.004889 1 Gd fxyy 87 -2.004889 1 Gd fxzz
72 -1.604144 1 Gd fxxx 136 -1.342071 2 Br px
26 -1.310944 1 Gd px 65 -1.306768 1 Gd fxyy
67 -1.306768 1 Gd fxzz 82 1.066904 1 Gd fxxx
Vector 160 Occ=0.000000D+00 E= 7.687748D+00
MO Center= -9.9D-01, -3.1D-07, -3.5D-07, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 14.811949 1 Gd dyz 106 -8.524231 1 Gd gxxyz
113 -8.506023 1 Gd gyyyz 115 -8.506023 1 Gd gyzzz
48 -7.305789 1 Gd dyz 42 5.552432 1 Gd dyz
36 -2.524798 1 Gd dyz 60 -0.904268 1 Gd dyz
164 0.117755 2 Br dyz 76 -0.110306 1 Gd fxyz
Vector 161 Occ=0.000000D+00 E= 7.687749D+00
MO Center= -9.9D-01, -3.1D-07, -3.5D-07, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.405979 1 Gd dyy 55 -7.405977 1 Gd dzz
105 -4.262119 1 Gd gxxyy 107 4.262116 1 Gd gxxzz
112 -4.253015 1 Gd gyyyy 116 4.253013 1 Gd gzzzz
47 -3.652896 1 Gd dyy 49 3.652895 1 Gd dzz
41 2.776217 1 Gd dyy 43 -2.776216 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 7.883319D+00
MO Center= -9.7D-01, -1.9D-07, -1.4D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.689737 1 Gd dxy 108 -12.204513 1 Gd gxyyy
110 -12.204514 1 Gd gxyzz 103 -12.020870 1 Gd gxxxy
45 -8.831334 1 Gd dxy 52 -6.484882 1 Gd dxz
39 5.704258 1 Gd dxy 109 3.825319 1 Gd gxyyz
111 3.825319 1 Gd gxzzz 104 3.767758 1 Gd gxxxz
Vector 163 Occ=0.000000D+00 E= 7.883319D+00
MO Center= -9.7D-01, -1.8D-07, -2.8D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 20.689736 1 Gd dxz 109 -12.204513 1 Gd gxyyz
111 -12.204513 1 Gd gxzzz 104 -12.020870 1 Gd gxxxz
46 -8.831333 1 Gd dxz 51 6.484882 1 Gd dxy
40 5.704258 1 Gd dxz 108 -3.825318 1 Gd gxyyy
110 -3.825319 1 Gd gxyzz 103 -3.767758 1 Gd gxxxy
Vector 164 Occ=0.000000D+00 E= 8.022335D+00
MO Center= -9.9D-01, 3.0D-07, 2.9D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.108547 1 Gd s 8 -23.296111 1 Gd s
114 16.216588 1 Gd gyyzz 105 14.701179 1 Gd gxxyy
107 14.701180 1 Gd gxxzz 47 10.008164 1 Gd dyy
49 10.008165 1 Gd dzz 44 8.943272 1 Gd dxx
53 -8.400606 1 Gd dyy 55 -8.400607 1 Gd dzz
Vector 165 Occ=0.000000D+00 E= 8.949957D+00
MO Center= 4.3D-01, -9.1D-09, -1.9D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 31.194644 2 Br s 122 30.703869 2 Br s
119 24.097095 2 Br s 50 -20.818854 1 Gd dxx
121 -14.607642 2 Br s 157 -13.273572 2 Br dyy
159 -13.273572 2 Br dzz 154 -12.403002 2 Br dxx
102 11.919800 1 Gd gxxxx 148 -9.338404 2 Br dxx
Vector 166 Occ=0.000000D+00 E= 9.559388D+00
MO Center= -4.5D-01, -1.0D-08, -1.1D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 112.022345 1 Gd px 82 -44.637375 1 Gd fxxx
85 -44.285124 1 Gd fxyy 87 -44.285124 1 Gd fxzz
17 -39.678517 1 Gd px 120 25.042507 2 Br s
119 19.617120 2 Br s 122 19.409883 2 Br s
23 -15.472634 1 Gd px 50 15.188921 1 Gd dxx
Vector 167 Occ=0.000000D+00 E= 9.679685D+00
MO Center= -9.8D-01, 1.3D-08, -1.6D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 133.456381 1 Gd pz 21 -78.108577 1 Gd py
84 -53.779095 1 Gd fxxz 89 -53.794516 1 Gd fyyz
91 -53.794516 1 Gd fzzz 19 -47.771070 1 Gd pz
83 31.475517 1 Gd fxxy 88 31.484542 1 Gd fyyy
90 31.484543 1 Gd fyzz 18 27.959175 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.679685D+00
MO Center= -9.8D-01, -4.4D-07, -2.8D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 133.456381 1 Gd py 22 78.108577 1 Gd pz
83 -53.779095 1 Gd fxxy 88 -53.794516 1 Gd fyyy
90 -53.794516 1 Gd fyzz 18 -47.771070 1 Gd py
84 -31.475517 1 Gd fxxz 89 -31.484543 1 Gd fyyz
91 -31.484542 1 Gd fzzz 19 -27.959175 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 9.914894D+00
MO Center= 2.2D-02, -5.7D-08, -6.5D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 107.843647 1 Gd px 85 -44.913079 1 Gd fxyy
87 -44.913079 1 Gd fxzz 82 -44.299309 1 Gd fxxx
17 -39.319444 1 Gd px 120 -25.123905 2 Br s
50 -22.693554 1 Gd dxx 119 -19.737114 2 Br s
122 -17.132471 2 Br s 102 12.800120 1 Gd gxxxx
Vector 170 Occ=0.000000D+00 E= 1.776682D+01
MO Center= -1.0D+00, 3.5D-07, 3.7D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.878317 1 Gd s 5 -26.827930 1 Gd s
8 -21.494344 1 Gd s 38 -13.217140 1 Gd dxx
41 -12.989432 1 Gd dyy 43 -12.989432 1 Gd dzz
105 12.234509 1 Gd gxxyy 107 12.234509 1 Gd gxxzz
44 10.935086 1 Gd dxx 114 10.906004 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.925071D+01
MO Center= -9.8D-01, -2.1D-07, 6.5D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 78.796899 1 Gd py 83 -34.203962 1 Gd fxxy
88 -34.212368 1 Gd fyyy 90 -34.212368 1 Gd fyzz
22 -22.816998 1 Gd pz 73 -16.715822 1 Gd fxxy
78 -16.711252 1 Gd fyyy 80 -16.711252 1 Gd fyzz
84 9.904346 1 Gd fxxz 89 9.906780 1 Gd fyyz
Vector 172 Occ=0.000000D+00 E= 1.925071D+01
MO Center= -9.8D-01, -1.2D-07, -4.0D-07, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 78.796898 1 Gd pz 84 -34.203961 1 Gd fxxz
89 -34.212368 1 Gd fyyz 91 -34.212368 1 Gd fzzz
21 22.816998 1 Gd py 74 -16.715822 1 Gd fxxz
79 -16.711252 1 Gd fyyz 81 -16.711252 1 Gd fzzz
83 -9.904346 1 Gd fxxy 88 -9.906780 1 Gd fyyy
Vector 173 Occ=0.000000D+00 E= 1.928860D+01
MO Center= -9.7D-01, -4.8D-09, -8.9D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 83.477526 1 Gd px 82 -36.303456 1 Gd fxxx
85 -36.363136 1 Gd fxyy 87 -36.363136 1 Gd fxzz
72 -17.459741 1 Gd fxxx 75 -17.428016 1 Gd fxyy
77 -17.428016 1 Gd fxzz 14 7.040289 1 Gd px
23 -5.984015 1 Gd px 50 -1.981996 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.751829D+01
MO Center= -9.9D-01, 1.6D-08, 2.2D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.064432 1 Gd s 32 -35.734517 1 Gd dxx
35 -35.764238 1 Gd dyy 37 -35.764238 1 Gd dzz
4 -33.729730 1 Gd s 3 20.612374 1 Gd s
38 -19.764173 1 Gd dxx 41 -19.635210 1 Gd dyy
43 -19.635210 1 Gd dzz 8 -18.166405 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.356113D+01
MO Center= -9.8D-01, -9.8D-09, 2.8D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 40.038365 1 Gd py 73 -16.234942 1 Gd fxxy
78 -16.231570 1 Gd fyyy 80 -16.231570 1 Gd fyzz
21 -15.546545 1 Gd py 19 -11.704096 1 Gd pz
24 9.606873 1 Gd py 63 -6.400466 1 Gd fxxy
68 -6.401350 1 Gd fyyy 70 -6.401350 1 Gd fyzz
Vector 176 Occ=0.000000D+00 E= 5.356113D+01
MO Center= -9.8D-01, -7.1D-09, -2.4D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 40.038365 1 Gd pz 74 -16.234942 1 Gd fxxz
79 -16.231570 1 Gd fyyz 81 -16.231570 1 Gd fzzz
22 -15.546545 1 Gd pz 18 11.704096 1 Gd py
25 9.606873 1 Gd pz 64 -6.400466 1 Gd fxxz
69 -6.401350 1 Gd fyyz 71 -6.401350 1 Gd fzzz
Vector 177 Occ=0.000000D+00 E= 5.364322D+01
MO Center= -9.8D-01, 1.4D-10, 5.6D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.381024 1 Gd px 72 -17.006225 1 Gd fxxx
75 -16.987625 1 Gd fxyy 77 -16.987625 1 Gd fxzz
20 -15.098055 1 Gd px 23 10.264899 1 Gd px
62 -6.667753 1 Gd fxxx 65 -6.672588 1 Gd fxyy
67 -6.672588 1 Gd fxzz 92 -3.717858 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.755414D+01
MO Center= 1.8D+00, -8.1D-13, -5.9D-11, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.732612 2 Br s 142 -15.984505 2 Br dxx
145 -15.982199 2 Br dyy 147 -15.982199 2 Br dzz
118 15.359676 2 Br s 121 13.278154 2 Br s
120 5.421710 2 Br s 148 -4.079181 2 Br dxx
151 -4.095267 2 Br dyy 153 -4.095267 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.090924D+02
MO Center= -9.8D-01, 5.0D-11, 1.5D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.398724 1 Gd s 4 -49.791213 1 Gd s
32 -38.083899 1 Gd dxx 35 -38.100528 1 Gd dyy
37 -38.100528 1 Gd dzz 3 37.526253 1 Gd s
2 -18.579121 1 Gd s 5 15.773532 1 Gd s
38 -15.363089 1 Gd dxx 41 -15.288979 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.293959D+02
MO Center= -9.8D-01, -6.7D-10, 2.1D-10, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 50.794433 1 Gd py 18 -38.340249 1 Gd py
15 25.824557 1 Gd py 63 21.143955 1 Gd fxxy
68 21.144233 1 Gd fyyy 70 21.144233 1 Gd fyzz
83 -17.337698 1 Gd fxxy 88 -17.335128 1 Gd fyyy
90 -17.335128 1 Gd fyzz 22 -15.709753 1 Gd pz
Vector 181 Occ=0.000000D+00 E= 1.293959D+02
MO Center= -9.8D-01, -5.4D-10, -1.7D-09, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 50.794433 1 Gd pz 19 -38.340249 1 Gd pz
16 25.824557 1 Gd pz 64 21.143955 1 Gd fxxz
69 21.144233 1 Gd fyyz 71 21.144233 1 Gd fzzz
84 -17.337698 1 Gd fxxz 89 -17.335128 1 Gd fyyz
91 -17.335128 1 Gd fzzz 21 15.709753 1 Gd py
Vector 182 Occ=0.000000D+00 E= 1.294273D+02
MO Center= -9.8D-01, 9.1D-11, 8.8D-11, r^2= 3.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.885340 1 Gd px 17 -40.075056 1 Gd px
14 27.029524 1 Gd px 62 22.141448 1 Gd fxxx
65 22.142503 1 Gd fxyy 67 22.142503 1 Gd fxzz
82 -18.000058 1 Gd fxxx 85 -17.990779 1 Gd fxyy
87 -17.990779 1 Gd fxzz 23 -12.017412 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.571979D+02
MO Center= -9.8D-01, -3.3D-10, -4.6D-10, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 59.912288 1 Gd s 3 33.721682 1 Gd s
4 -32.509258 1 Gd s 32 -20.516424 1 Gd dxx
35 -20.523430 1 Gd dyy 37 -20.523430 1 Gd dzz
2 -18.261683 1 Gd s 5 12.796655 1 Gd s
38 -7.306853 1 Gd dxx 41 -7.275283 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.678260D+02
MO Center= -9.8D-01, -4.8D-12, -6.1D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 33.813252 1 Gd s 3 27.826755 1 Gd s
4 -21.348128 1 Gd s 2 -18.253686 1 Gd s
32 -12.088042 1 Gd dxx 35 -12.091349 1 Gd dyy
37 -12.091349 1 Gd dzz 5 9.053519 1 Gd s
7 -4.061246 1 Gd s 38 -3.921086 1 Gd dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 15 14 16 17 18 19 20
overlap 1.000 1.000 1.000 0.982 0.982 0.994 0.994 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 26 25 27 28 33 32
overlap 1.000 1.000 1.000 0.988 0.994 0.994 0.999 0.999 0.993 0.993
alpha 31 32 33 34 35 36 37 38 39 40
beta 35 34 37 36 38 29 31 30 39 40
overlap 0.997 0.997 0.988 0.988 0.974 0.849 0.913 0.913 0.744 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 43 42 44 152 46 45 47 48 49
overlap 0.998 0.989 0.989 0.963 0.564 0.988 0.988 0.975 0.896 0.979
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 54 53 52 55 57 56 58 59
overlap 0.979 0.967 0.985 0.985 0.960 0.947 0.993 0.993 0.962 0.962
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 63 62 61 68 67 64 65 66 69
overlap 0.947 0.993 0.993 0.991 0.940 0.940 0.952 0.950 0.950 0.953
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 73 72 71 76 77 82 81 80 79
overlap 0.997 0.959 0.959 0.974 0.851 0.851 0.960 0.960 0.947 0.947
alpha 81 82 83 84 85 86 87 88 89 90
beta 74 75 78 85 84 83 87 86 88 89
overlap 0.858 0.858 0.950 0.946 0.946 0.981 0.732 0.732 0.995 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 90 91 92 93 95 94 96 97 98 99
overlap 0.992 0.996 0.996 0.997 0.804 0.804 0.999 0.996 0.999 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 102 101 100 104 103 106 105 107 108 110
overlap 0.998 0.998 0.981 1.000 1.000 0.997 0.997 0.974 0.997 0.991
alpha 111 112 113 114 115 116 117 118 119 120
beta 109 113 114 112 111 115 116 117 119 118
overlap 0.991 0.741 0.741 0.955 0.955 0.979 0.741 0.741 0.801 0.801
alpha 121 122 123 124 125 126 127 128 129 130
beta 122 120 121 123 124 125 126 127 128 129
overlap 0.978 0.999 0.999 0.925 0.925 0.880 0.880 0.998 0.999 0.999
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 130 132 133 134 135 136 137 138 139
overlap 0.999 0.999 0.999 0.999 0.968 0.973 0.989 0.989 0.996 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 140 143 142 146 145 144 147 148 149
overlap 1.000 1.000 0.950 0.950 0.865 0.865 0.846 0.845 0.686 0.686
alpha 151 152 153 154 155 156 157 158 159 160
beta 150 151 154 153 156 155 157 158 159 160
overlap 0.998 0.999 0.998 0.998 1.000 1.000 0.997 0.997 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 1.000 0.994 0.994 0.963 0.992 0.992 0.721 0.721 0.995 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 176 175 177 178 179 181
overlap 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 0.998
alpha 181 182 183 184
beta 180 182 183 184
overlap 0.998 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 20.0511 (Exact = 20.0000)
center of mass
--------------
x = -0.09220162 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1468.506005295661 0.000000000000
0.000000000000 0.000000000000 1468.506005295661
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -39.000000 -31.000000 71.000000
1 1 0 0 -3.224738 -19.810528 -35.489213 52.075003
1 0 1 0 -0.000003 0.000006 -0.000010 0.000000
1 0 0 1 0.000022 0.000023 -0.000001 0.000000
2 2 0 0 -24.601704 -292.846331 -261.071439 529.316066
2 1 1 0 -0.000000 -0.000005 0.000004 0.000000
2 1 0 1 -0.000060 -0.000061 0.000001 0.000000
2 0 2 0 -30.498903 -17.708376 -12.790526 0.000000
2 0 1 1 0.000047 0.000024 0.000023 0.000000
2 0 0 2 -30.498719 -17.708290 -12.790429 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.859822 0.000000 0.000000 -0.037719 0.000000 -0.000000
2 Br 3.400817 0.000000 0.000000 0.037719 -0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.11 | 12.65 |
----------------------------------------
| WALL | 0.13 | 13.80 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -3339.72923835 0.0D+00 0.03772 0.03772 0.00000 0.00000 252.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.78381 0.03772
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Gd 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 : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.45724E-07
Largest S eigenvalue : 8.45724E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.46D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Time after variat. SCF: 254.8
Time prior to 1st pass: 254.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62216480
Stack Space remaining (MW): 62.26 62257636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3339.7329778402 -3.58D+03 9.54D-04 1.59D-03 258.7
2.37D-04 2.07D-03
d= 0,ls=0.0,diis 2 -3339.7324553307 5.23D-04 3.49D-03 1.00D-02 262.0
9.90D-05 1.53D-03
d= 0,ls=0.0,diis 3 -3339.7200752119 1.24D-02 3.03D-03 2.12D-01 265.7
5.92D-05 2.51D-02
d= 0,ls=0.0,diis 4 -3339.7330301728 -1.30D-02 3.44D-04 4.28D-04 268.8
1.07D-04 1.37D-04
d= 0,ls=0.0,diis 5 -3339.7330790760 -4.89D-05 8.71D-05 4.91D-04 272.6
4.53D-05 7.54D-05
d= 0,ls=0.0,diis 6 -3339.7331087732 -2.97D-05 8.89D-05 2.66D-04 276.4
8.66D-06 3.53D-05
d= 0,ls=0.0,diis 7 -3339.7331264440 -1.77D-05 1.77D-05 9.05D-06 280.2
1.31D-06 1.23D-06
d= 0,ls=0.0,diis 8 -3339.7331270321 -5.88D-07 2.33D-06 2.17D-07 283.4
6.62D-07 3.52D-08
Total DFT energy = -3339.733127032098
One electron energy = -5410.950003070910
Coulomb energy = 1963.817162475641
Exchange-Corr. energy = -137.318595268745
Nuclear repulsion energy = 244.718308831916
Numeric. integr. density = 69.999999964115
Total iterative time = 28.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811849D+02
MO Center= 1.8D+00, 3.3D-15, -1.1D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000684 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.197053D+01
MO Center= 1.8D+00, 4.9D-12, -2.1D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969297 2 Br s 119 -0.059936 2 Br s
122 -0.052347 2 Br s 120 -0.030981 2 Br s
142 0.030790 2 Br dxx 145 0.030790 2 Br dyy
147 0.030790 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.588376D+01
MO Center= 1.8D+00, -1.6D-12, 7.6D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000321 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.588309D+01
MO Center= 1.8D+00, 4.1D-13, 8.1D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.960511 2 Br pz 125 0.278830 2 Br py
Vector 5 Occ=1.000000D+00 E=-5.588309D+01
MO Center= 1.8D+00, -3.2D-12, 8.9D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.960511 2 Br py 126 -0.278830 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.411215D+01
MO Center= -9.5D-01, -1.6D-09, -1.8D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.034834 1 Gd s 5 -0.989334 1 Gd s
3 -0.581375 1 Gd s 6 -0.349170 1 Gd s
2 0.150004 1 Gd s 1 -0.042007 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.901687D+00
MO Center= -9.5D-01, 1.9D-09, 1.8D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.509684 1 Gd py 16 0.510001 1 Gd pz
12 0.193415 1 Gd py 13 0.193536 1 Gd pz
18 -0.089842 1 Gd py 19 -0.089898 1 Gd pz
21 0.041343 1 Gd py 22 0.041369 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.901687D+00
MO Center= -9.5D-01, -1.5D-11, -6.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.510001 1 Gd py 16 -0.509684 1 Gd pz
12 0.193536 1 Gd py 13 -0.193415 1 Gd pz
18 -0.089898 1 Gd py 19 0.089842 1 Gd pz
21 0.041369 1 Gd py 22 -0.041343 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.896934D+00
MO Center= -9.5D-01, 4.9D-11, -6.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.721344 1 Gd px 11 0.273585 1 Gd px
17 -0.127402 1 Gd px 20 0.058815 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.555701D+00
MO Center= 1.8D+00, 1.0D-10, -6.9D-11, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.939784 2 Br s 121 0.064908 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.425698D+00
MO Center= 1.8D+00, 1.4D-11, -2.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.012891 2 Br px 130 0.076280 2 Br px
133 0.033742 2 Br px 169 -0.027787 2 Br fxyy
171 -0.027787 2 Br fxzz 166 -0.027497 2 Br fxxx
Vector 12 Occ=1.000000D+00 E=-6.423655D+00
MO Center= 1.8D+00, 4.2D-11, 1.4D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.980639 2 Br pz 128 0.219609 2 Br py
132 0.060206 2 Br pz 135 0.037177 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.423655D+00
MO Center= 1.8D+00, -4.5D-11, -3.6D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.980639 2 Br py 129 -0.219609 2 Br pz
131 0.060206 2 Br py 134 0.037177 2 Br py
Vector 14 Occ=1.000000D+00 E=-5.405509D+00
MO Center= -9.5D-01, 2.5D-11, -7.5D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.626145 1 Gd dyy 37 -0.626145 1 Gd dzz
41 0.260385 1 Gd dyy 43 -0.260385 1 Gd dzz
47 0.067938 1 Gd dyy 49 -0.067938 1 Gd dzz
Vector 15 Occ=1.000000D+00 E=-5.405509D+00
MO Center= -9.5D-01, 2.0D-11, -7.5D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.252289 1 Gd dyz 42 0.520770 1 Gd dyz
48 0.135875 1 Gd dyz
Vector 16 Occ=1.000000D+00 E=-5.402506D+00
MO Center= -9.5D-01, 2.6D-11, -6.5D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.016099 1 Gd dxy 34 0.732042 1 Gd dxz
39 0.422402 1 Gd dxy 40 0.304317 1 Gd dxz
45 0.110901 1 Gd dxy 46 0.079898 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.402506D+00
MO Center= -9.5D-01, 4.4D-11, -5.7D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.016099 1 Gd dxz 33 -0.732042 1 Gd dxy
40 0.422402 1 Gd dxz 39 -0.304317 1 Gd dxy
46 0.110901 1 Gd dxz 45 -0.079898 1 Gd dxy
Vector 18 Occ=1.000000D+00 E=-5.400721D+00
MO Center= -9.5D-01, 5.3D-11, -4.1D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.723010 1 Gd dxx 35 -0.361661 1 Gd dyy
37 -0.361661 1 Gd dzz 38 0.300001 1 Gd dxx
41 -0.150375 1 Gd dyy 43 -0.150375 1 Gd dzz
44 0.079705 1 Gd dxx 47 -0.040214 1 Gd dyy
49 -0.040214 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.629431D+00
MO Center= 1.8D+00, -2.3D-12, -2.8D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.966179 2 Br dxx 145 -0.483184 2 Br dyy
147 -0.483184 2 Br dzz 148 0.084102 2 Br dxx
151 -0.042725 2 Br dyy 153 -0.042725 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.628799D+00
MO Center= 1.8D+00, 4.4D-12, 8.8D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.634299 2 Br dxz 143 0.361423 2 Br dxy
150 0.142470 2 Br dxz 149 0.031507 2 Br dxy
Vector 21 Occ=1.000000D+00 E=-2.628799D+00
MO Center= 1.8D+00, -1.6D-11, -1.5D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.634299 2 Br dxy 144 -0.361423 2 Br dxz
149 0.142470 2 Br dxy 150 -0.031507 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.627250D+00
MO Center= 1.8D+00, -1.3D-11, 1.1D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.674024 2 Br dyz 152 0.145432 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.627250D+00
MO Center= 1.8D+00, -1.2D-11, 9.8D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.837012 2 Br dyy 147 -0.837012 2 Br dzz
151 0.072716 2 Br dyy 153 -0.072716 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-2.119549D+00
MO Center= -9.6D-01, 1.2D-08, 7.3D-09, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.760895 1 Gd s 4 -0.467951 1 Gd s
8 -0.453725 1 Gd s 44 -0.198996 1 Gd dxx
47 -0.194299 1 Gd dyy 49 -0.194299 1 Gd dzz
1 0.162084 1 Gd s 3 0.135130 1 Gd s
7 -0.122658 1 Gd s 41 -0.070735 1 Gd dyy
Vector 25 Occ=1.000000D+00 E=-1.207969D+00
MO Center= -9.6D-01, -9.5D-09, -7.0D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.664447 1 Gd py 15 0.438404 1 Gd py
22 0.328882 1 Gd pz 24 0.327458 1 Gd py
18 0.291615 1 Gd py 16 0.216998 1 Gd pz
25 0.162082 1 Gd pz 19 0.144341 1 Gd pz
12 0.125939 1 Gd py 83 -0.067991 1 Gd fxxy
Vector 26 Occ=1.000000D+00 E=-1.207969D+00
MO Center= -9.6D-01, 2.4D-09, -3.3D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.664447 1 Gd pz 16 0.438404 1 Gd pz
21 -0.328882 1 Gd py 25 0.327458 1 Gd pz
19 0.291615 1 Gd pz 15 -0.216998 1 Gd py
24 -0.162082 1 Gd py 18 -0.144341 1 Gd py
13 0.125939 1 Gd pz 84 -0.067991 1 Gd fxxz
Vector 27 Occ=1.000000D+00 E=-1.200910D+00
MO Center= -9.4D-01, 1.6D-09, -1.3D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.792770 1 Gd px 14 0.488042 1 Gd px
23 0.358742 1 Gd px 17 0.306271 1 Gd px
11 0.140112 1 Gd px 82 -0.096234 1 Gd fxxx
85 -0.091034 1 Gd fxyy 87 -0.091034 1 Gd fxzz
50 -0.057164 1 Gd dxx 72 -0.055102 1 Gd fxxx
Vector 28 Occ=1.000000D+00 E=-8.305355D-01
MO Center= 1.7D+00, 2.2D-09, -2.2D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.620028 2 Br s 122 0.455158 2 Br s
121 0.249386 2 Br s 50 0.099182 1 Gd dxx
20 -0.087680 1 Gd px 123 0.080805 2 Br s
157 -0.054624 2 Br dyy 159 -0.054624 2 Br dzz
14 -0.052968 1 Gd px 8 -0.052513 1 Gd s
Vector 29 Occ=1.000000D+00 E=-5.367775D-01
MO Center= -9.5D-01, 6.6D-10, -2.3D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.409255 1 Gd fyyz 79 0.707784 1 Gd fyyz
70 0.643836 1 Gd fyzz 89 0.510985 1 Gd fyyz
71 -0.469747 1 Gd fzzz 80 0.323360 1 Gd fyzz
81 -0.235925 1 Gd fzzz 90 0.233450 1 Gd fyzz
68 -0.214610 1 Gd fyyy 99 0.213690 1 Gd fyyz
Vector 30 Occ=1.000000D+00 E=-5.367775D-01
MO Center= -9.5D-01, 7.1D-10, -2.3D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.409255 1 Gd fyzz 80 0.707784 1 Gd fyzz
69 -0.643836 1 Gd fyyz 90 0.510985 1 Gd fyzz
68 -0.469747 1 Gd fyyy 79 -0.323360 1 Gd fyyz
78 -0.235925 1 Gd fyyy 89 -0.233450 1 Gd fyyz
71 0.214610 1 Gd fzzz 100 0.213690 1 Gd fyzz
Vector 31 Occ=1.000000D+00 E=-5.339826D-01
MO Center= -9.6D-01, 1.8D-09, -2.8D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.265720 1 Gd fxyy 67 -1.265720 1 Gd fxzz
75 0.635932 1 Gd fxyy 77 -0.635932 1 Gd fxzz
85 0.457885 1 Gd fxyy 87 -0.457885 1 Gd fxzz
95 0.188380 1 Gd fxyy 97 -0.188380 1 Gd fxzz
Vector 32 Occ=1.000000D+00 E=-5.339824D-01
MO Center= -9.6D-01, 1.6D-09, 7.6D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.531441 1 Gd fxyz 76 1.271864 1 Gd fxyz
86 0.915769 1 Gd fxyz 96 0.376761 1 Gd fxyz
54 -0.025342 1 Gd dyz
Vector 33 Occ=1.000000D+00 E=-5.324235D-01
MO Center= -9.5D-01, 8.1D-09, 4.5D-09, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.385737 1 Gd fxxy 64 0.794806 1 Gd fxxz
73 0.696358 1 Gd fxxy 83 0.503662 1 Gd fxxy
74 0.399404 1 Gd fxxz 68 -0.346596 1 Gd fyyy
70 -0.346579 1 Gd fyzz 84 0.288881 1 Gd fxxz
93 0.209983 1 Gd fxxy 69 -0.198784 1 Gd fyyz
Vector 34 Occ=1.000000D+00 E=-5.324235D-01
MO Center= -9.5D-01, 8.4D-10, -3.4D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.385737 1 Gd fxxz 63 -0.794806 1 Gd fxxy
74 0.696358 1 Gd fxxz 84 0.503662 1 Gd fxxz
73 -0.399404 1 Gd fxxy 69 -0.346579 1 Gd fyyz
71 -0.346596 1 Gd fzzz 83 -0.288881 1 Gd fxxy
94 0.209983 1 Gd fxxz 68 0.198794 1 Gd fyyy
Vector 35 Occ=1.000000D+00 E=-5.323257D-01
MO Center= -9.2D-01, -5.8D-09, -5.3D-09, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.972563 1 Gd fxyy 67 0.972563 1 Gd fxzz
62 -0.648306 1 Gd fxxx 75 0.488363 1 Gd fxyy
77 0.488363 1 Gd fxzz 85 0.356027 1 Gd fxyy
87 0.356027 1 Gd fxzz 72 -0.325562 1 Gd fxxx
82 -0.232728 1 Gd fxxx 95 0.137522 1 Gd fxyy
Vector 36 Occ=1.000000D+00 E=-4.651675D-01
MO Center= 5.6D-01, -3.5D-09, -9.3D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.724590 1 Gd dxx 6 -0.614465 1 Gd s
53 0.417495 1 Gd dyy 55 0.417495 1 Gd dzz
105 -0.405273 1 Gd gxxyy 107 -0.405273 1 Gd gxxzz
8 -0.399932 1 Gd s 5 0.316200 1 Gd s
114 -0.307114 1 Gd gyyzz 1 0.286674 1 Gd s
Vector 37 Occ=1.000000D+00 E=-4.158701D-01
MO Center= 1.5D+00, 8.8D-10, -2.6D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.468341 1 Gd dxz 132 0.375615 2 Br pz
135 0.319100 2 Br pz 138 0.229916 2 Br pz
58 0.146927 1 Gd dxz 109 -0.147173 1 Gd gxyyz
111 -0.147173 1 Gd gxzzz 104 -0.134272 1 Gd gxxxz
51 0.107527 1 Gd dxy 34 -0.095658 1 Gd dxz
Vector 38 Occ=1.000000D+00 E=-4.158700D-01
MO Center= 1.5D+00, -2.0D-09, 1.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.468341 1 Gd dxy 131 0.375615 2 Br py
134 0.319100 2 Br py 137 0.229916 2 Br py
57 0.146927 1 Gd dxy 108 -0.147173 1 Gd gxyyy
110 -0.147173 1 Gd gxyzz 103 -0.134272 1 Gd gxxxy
52 -0.107528 1 Gd dxz 33 -0.095658 1 Gd dxy
Vector 39 Occ=1.000000D+00 E=-3.968886D-01
MO Center= -3.2D-01, -9.0D-10, -1.4D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.863484 1 Gd s 53 -0.825459 1 Gd dyy
55 -0.825459 1 Gd dzz 114 0.573508 1 Gd gyyzz
105 0.397566 1 Gd gxxyy 107 0.397566 1 Gd gxxzz
3 0.391179 1 Gd s 1 -0.378781 1 Gd s
8 0.378360 1 Gd s 5 -0.353683 1 Gd s
Vector 40 Occ=0.000000D+00 E=-3.138356D-01
MO Center= -9.6D-01, 4.9D-09, -7.8D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.925980 1 Gd dyy 55 -0.925980 1 Gd dzz
59 0.353477 1 Gd dyy 61 -0.353477 1 Gd dzz
105 -0.280956 1 Gd gxxyy 107 0.280956 1 Gd gxxzz
112 -0.266380 1 Gd gyyyy 116 0.266380 1 Gd gzzzz
35 -0.195279 1 Gd dyy 37 0.195279 1 Gd dzz
Vector 41 Occ=0.000000D+00 E=-3.138353D-01
MO Center= -9.6D-01, 4.6D-09, -7.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.852001 1 Gd dyz 60 0.706952 1 Gd dyz
106 -0.561936 1 Gd gxxyz 113 -0.532785 1 Gd gyyyz
115 -0.532785 1 Gd gyzzz 36 -0.390559 1 Gd dyz
48 0.142581 1 Gd dyz 96 -0.053024 1 Gd fxyz
66 0.044693 1 Gd fxyz
Vector 42 Occ=0.000000D+00 E=-2.957854D-01
MO Center= -9.0D-01, -1.1D-08, 8.3D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.748369 1 Gd dxy 57 0.707628 1 Gd dxy
103 -0.522236 1 Gd gxxxy 108 -0.501613 1 Gd gxyyy
110 -0.501613 1 Gd gxyzz 33 -0.371252 1 Gd dxy
52 -0.208491 1 Gd dxz 137 -0.167598 2 Br py
131 -0.155524 2 Br py 45 0.142085 1 Gd dxy
Vector 43 Occ=0.000000D+00 E=-2.957854D-01
MO Center= -9.0D-01, -2.8D-09, -1.2D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.748369 1 Gd dxz 58 0.707628 1 Gd dxz
104 -0.522236 1 Gd gxxxz 109 -0.501613 1 Gd gxyyz
111 -0.501613 1 Gd gxzzz 34 -0.371252 1 Gd dxz
51 0.208491 1 Gd dxy 138 -0.167598 2 Br pz
132 -0.155524 2 Br pz 46 0.142085 1 Gd dxz
Vector 44 Occ=0.000000D+00 E=-2.749731D-01
MO Center= -1.1D+00, -5.6D-09, -7.2D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.008792 1 Gd dxx 56 0.505338 1 Gd dxx
6 -0.309886 1 Gd s 123 0.306453 2 Br s
102 -0.298076 1 Gd gxxxx 20 0.269872 1 Gd px
53 -0.256298 1 Gd dyy 55 -0.256298 1 Gd dzz
105 -0.224429 1 Gd gxxyy 107 -0.224429 1 Gd gxxzz
Vector 45 Occ=0.000000D+00 E=-2.088380D-01
MO Center= -1.7D+00, 1.2D-06, 8.7D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.489921 1 Gd s 6 1.270200 1 Gd s
50 -0.925366 1 Gd dxx 53 -0.803524 1 Gd dyy
55 -0.803524 1 Gd dzz 3 0.627130 1 Gd s
105 0.610759 1 Gd gxxyy 107 0.610759 1 Gd gxxzz
114 0.576020 1 Gd gyyzz 1 -0.510051 1 Gd s
Vector 46 Occ=0.000000D+00 E=-2.000243D-01
MO Center= -9.1D-01, -8.6D-07, 2.4D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.695267 1 Gd py 30 0.457576 1 Gd py
51 0.421485 1 Gd dxy 21 -0.233739 1 Gd py
28 -0.191101 1 Gd pz 15 -0.149275 1 Gd py
103 -0.138652 1 Gd gxxxy 18 -0.137866 1 Gd py
108 -0.135126 1 Gd gxyyy 110 -0.135126 1 Gd gxyzz
Vector 47 Occ=0.000000D+00 E=-2.000242D-01
MO Center= -9.1D-01, -3.0D-07, -1.1D-06, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.695267 1 Gd pz 31 0.457576 1 Gd pz
52 0.421485 1 Gd dxz 22 -0.233739 1 Gd pz
27 0.191101 1 Gd py 16 -0.149275 1 Gd pz
104 -0.138652 1 Gd gxxxz 19 -0.137866 1 Gd pz
109 -0.135126 1 Gd gxyyz 111 -0.135126 1 Gd gxzzz
Vector 48 Occ=0.000000D+00 E=-1.338079D-01
MO Center= 5.4D-01, -1.7D-08, -3.8D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.936978 1 Gd px 10 0.921068 1 Gd s
122 -0.659791 2 Br s 26 0.613550 1 Gd px
123 -0.475720 2 Br s 136 0.424866 2 Br px
50 0.378834 1 Gd dxx 53 -0.342166 1 Gd dyy
55 -0.342166 1 Gd dzz 56 0.298507 1 Gd dxx
Vector 49 Occ=0.000000D+00 E=-7.676119D-02
MO Center= -2.4D+00, 3.7D-07, 2.5D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.115058 1 Gd s 10 -2.740713 1 Gd s
53 -2.393169 1 Gd dyy 55 -2.393169 1 Gd dzz
50 -2.212338 1 Gd dxx 59 -1.826563 1 Gd dyy
61 -1.826563 1 Gd dzz 56 -1.804758 1 Gd dxx
114 1.348599 1 Gd gyyzz 105 1.289708 1 Gd gxxyy
Vector 50 Occ=0.000000D+00 E=-5.693244D-02
MO Center= 2.0D+00, -1.5D-07, -4.7D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.281176 2 Br py 137 -0.612475 2 Br py
27 -0.569782 1 Gd py 131 -0.565324 2 Br py
51 -0.398801 1 Gd dxy 141 0.378693 2 Br pz
182 0.245974 2 Br fyyy 184 0.245974 2 Br fyzz
128 -0.237162 2 Br py 177 0.183474 2 Br fxxy
Vector 51 Occ=0.000000D+00 E=-5.693244D-02
MO Center= 2.0D+00, 1.8D-08, -5.6D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.281176 2 Br pz 138 -0.612475 2 Br pz
28 -0.569782 1 Gd pz 132 -0.565324 2 Br pz
52 -0.398801 1 Gd dxz 140 -0.378693 2 Br py
183 0.245974 2 Br fyyz 185 0.245974 2 Br fzzz
129 -0.237162 2 Br pz 178 0.183474 2 Br fxxz
Vector 52 Occ=0.000000D+00 E=-5.332391D-02
MO Center= 1.3D+00, 6.0D-08, 3.8D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.221816 2 Br s 10 -2.229163 1 Gd s
29 -1.647703 1 Gd px 160 -0.861270 2 Br dxx
130 -0.723780 2 Br px 163 -0.713487 2 Br dyy
165 -0.713487 2 Br dzz 121 -0.528021 2 Br s
136 -0.521169 2 Br px 154 -0.456094 2 Br dxx
Vector 53 Occ=0.000000D+00 E=-3.885043D-02
MO Center= -1.3D+00, -2.0D-07, 5.2D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.780534 1 Gd py 27 -1.426205 1 Gd py
140 -0.957287 2 Br py 31 -0.457825 1 Gd pz
51 0.449325 1 Gd dxy 28 0.366717 1 Gd pz
137 0.306859 2 Br py 18 0.276193 1 Gd py
88 0.249046 1 Gd fyyy 90 0.249046 1 Gd fyzz
Vector 54 Occ=0.000000D+00 E=-3.885042D-02
MO Center= -1.3D+00, -4.3D-08, -1.7D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.780534 1 Gd pz 28 -1.426205 1 Gd pz
141 -0.957287 2 Br pz 30 0.457825 1 Gd py
52 0.449325 1 Gd dxz 27 -0.366717 1 Gd py
138 0.306859 2 Br pz 19 0.276193 1 Gd pz
89 0.249046 1 Gd fyyz 91 0.249046 1 Gd fzzz
Vector 55 Occ=0.000000D+00 E=-3.327038D-02
MO Center= 1.8D+00, 2.1D-08, 5.0D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.890865 2 Br s 9 -3.045821 1 Gd s
10 -2.548612 1 Gd s 139 -2.511196 2 Br px
29 -2.202551 1 Gd px 160 -1.151027 2 Br dxx
56 1.135131 1 Gd dxx 122 -1.120365 2 Br s
163 -0.910071 2 Br dyy 165 -0.910071 2 Br dzz
Vector 56 Occ=0.000000D+00 E=-8.257991D-03
MO Center= 2.1D-01, -2.3D-08, -1.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.353966 1 Gd s 26 2.276642 1 Gd px
123 -1.077744 2 Br s 29 -1.029181 1 Gd px
136 0.933110 2 Br px 53 -0.750936 1 Gd dyy
55 -0.750936 1 Gd dzz 122 -0.690962 2 Br s
139 0.583542 2 Br px 114 0.517889 1 Gd gyyzz
Vector 57 Occ=0.000000D+00 E= 6.000928D-03
MO Center= 1.4D+00, -1.7D-09, 1.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.744473 2 Br dyy 165 -0.744473 2 Br dzz
53 -0.660607 1 Gd dyy 55 0.660608 1 Gd dzz
105 0.283461 1 Gd gxxyy 107 -0.283461 1 Gd gxxzz
112 0.260953 1 Gd gyyyy 116 -0.260953 1 Gd gzzzz
59 0.187957 1 Gd dyy 61 -0.187957 1 Gd dzz
Vector 58 Occ=0.000000D+00 E= 6.000992D-03
MO Center= 1.4D+00, -1.3D-09, 7.7D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.488948 2 Br dyz 54 -1.321213 1 Gd dyz
106 0.566923 1 Gd gxxyz 113 0.521908 1 Gd gyyyz
115 0.521908 1 Gd gyzzz 60 0.375909 1 Gd dyz
96 0.235077 1 Gd fxyz 152 0.205096 2 Br dyz
146 -0.172805 2 Br dyz 180 -0.169226 2 Br fxyz
Vector 59 Occ=0.000000D+00 E= 6.153009D-02
MO Center= 1.2D+00, -1.0D-08, -3.8D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.633823 2 Br dxz 52 1.591541 1 Gd dxz
28 0.944489 1 Gd pz 104 -0.586849 1 Gd gxxxz
109 -0.575895 1 Gd gxyyz 111 -0.575895 1 Gd gxzzz
161 0.527211 2 Br dxy 51 0.513567 1 Gd dxy
94 -0.333784 1 Gd fxxz 31 -0.323593 1 Gd pz
Vector 60 Occ=0.000000D+00 E= 6.153009D-02
MO Center= 1.2D+00, -1.5D-08, 2.7D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.633823 2 Br dxy 51 1.591541 1 Gd dxy
27 0.944489 1 Gd py 103 -0.586849 1 Gd gxxxy
108 -0.575895 1 Gd gxyyy 110 -0.575895 1 Gd gxyzz
162 -0.527211 2 Br dxz 52 -0.513567 1 Gd dxz
93 -0.333784 1 Gd fxxy 30 -0.323593 1 Gd py
Vector 61 Occ=0.000000D+00 E= 8.615141D-02
MO Center= -1.4D+00, 9.5D-09, -4.6D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.230758 1 Gd s 53 -10.781311 1 Gd dyy
55 -10.781311 1 Gd dzz 50 -10.216473 1 Gd dxx
56 -9.193893 1 Gd dxx 59 -8.872189 1 Gd dyy
61 -8.872189 1 Gd dzz 8 7.394321 1 Gd s
114 5.737046 1 Gd gyyzz 105 5.531700 1 Gd gxxyy
Vector 62 Occ=0.000000D+00 E= 1.010105D-01
MO Center= -7.7D-01, -3.2D-09, 6.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.901860 1 Gd dyy 55 -1.901861 1 Gd dzz
59 -1.020786 1 Gd dyy 61 1.020785 1 Gd dzz
112 -0.774859 1 Gd gyyyy 116 0.774859 1 Gd gzzzz
105 -0.767364 1 Gd gxxyy 107 0.767364 1 Gd gxxzz
163 0.341044 2 Br dyy 165 -0.341044 2 Br dzz
Vector 63 Occ=0.000000D+00 E= 1.010112D-01
MO Center= -7.7D-01, -3.1D-09, 5.9D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.803712 1 Gd dyz 60 -2.041571 1 Gd dyz
113 -1.549713 1 Gd gyyyz 115 -1.549713 1 Gd gyzzz
106 -1.534722 1 Gd gxxyz 164 0.682084 2 Br dyz
48 -0.426628 1 Gd dyz 36 -0.357593 1 Gd dyz
96 0.239529 1 Gd fxyz 42 0.139634 1 Gd dyz
Vector 64 Occ=0.000000D+00 E= 1.282215D-01
MO Center= 2.7D+00, -3.4D-10, 6.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.072846 1 Gd s 123 -4.682354 2 Br s
26 4.094034 1 Gd px 139 2.791411 2 Br px
160 -2.111115 2 Br dxx 56 1.661929 1 Gd dxx
130 -1.442726 2 Br px 50 -1.059815 1 Gd dxx
176 1.062164 2 Br fxxx 10 1.047274 1 Gd s
Vector 65 Occ=0.000000D+00 E= 1.537656D-01
MO Center= -7.5D-01, 3.1D-09, -3.4D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.181615 1 Gd dxy 57 -2.775512 1 Gd dxy
161 -1.331946 2 Br dxy 103 -1.277635 1 Gd gxxxy
108 -1.230223 1 Gd gxyyy 110 -1.230224 1 Gd gxyzz
140 0.728571 2 Br py 52 -0.674448 1 Gd dxz
27 -0.652608 1 Gd py 58 0.588361 1 Gd dxz
Vector 66 Occ=0.000000D+00 E= 1.537656D-01
MO Center= -7.5D-01, 3.5D-09, 1.5D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.181615 1 Gd dxz 58 -2.775512 1 Gd dxz
162 -1.331946 2 Br dxz 104 -1.277635 1 Gd gxxxz
109 -1.230224 1 Gd gxyyz 111 -1.230223 1 Gd gxzzz
141 0.728571 2 Br pz 51 0.674448 1 Gd dxy
28 -0.652608 1 Gd pz 57 -0.588361 1 Gd dxy
Vector 67 Occ=0.000000D+00 E= 1.623689D-01
MO Center= 6.2D-01, 3.8D-08, -3.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.963431 2 Br s 9 4.890274 1 Gd s
163 -2.941395 2 Br dyy 165 -2.941395 2 Br dzz
160 -2.642472 2 Br dxx 10 -2.526622 1 Gd s
50 -2.226287 1 Gd dxx 59 -1.787353 1 Gd dyy
61 -1.787353 1 Gd dzz 139 -1.516791 2 Br px
Vector 68 Occ=0.000000D+00 E= 1.735666D-01
MO Center= 1.8D+00, 2.0D-09, 1.4D-08, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.204212 2 Br pz 132 2.971932 2 Br pz
183 -2.149224 2 Br fyyz 185 -2.149224 2 Br fzzz
178 -2.098521 2 Br fxxz 129 1.833072 2 Br pz
141 -1.520906 2 Br pz 135 -1.463829 2 Br pz
168 -1.206939 2 Br fxxz 173 -1.163464 2 Br fyyz
Vector 69 Occ=0.000000D+00 E= 1.735666D-01
MO Center= 1.8D+00, -3.5D-08, 9.6D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 4.204212 2 Br py 131 2.971932 2 Br py
182 -2.149224 2 Br fyyy 184 -2.149224 2 Br fyzz
177 -2.098521 2 Br fxxy 128 1.833072 2 Br py
140 -1.520906 2 Br py 134 -1.463829 2 Br py
167 -1.206939 2 Br fxxy 172 -1.163464 2 Br fyyy
Vector 70 Occ=0.000000D+00 E= 1.917848D-01
MO Center= 1.2D-03, -6.6D-09, 2.0D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 9.980875 2 Br s 9 -8.266688 1 Gd s
50 3.674347 1 Gd dxx 160 -2.719736 2 Br dxx
59 2.623400 1 Gd dyy 61 2.623400 1 Gd dzz
163 -2.210524 2 Br dyy 165 -2.210524 2 Br dzz
29 -2.190324 1 Gd px 10 -1.905909 1 Gd s
Vector 71 Occ=0.000000D+00 E= 2.830263D-01
MO Center= 3.1D-01, -8.0D-09, -2.9D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.440735 2 Br px 26 8.809980 1 Gd px
56 6.215334 1 Gd dxx 122 -5.267553 2 Br s
160 -4.702516 2 Br dxx 179 -2.939241 2 Br fxyy
181 -2.939241 2 Br fxzz 176 -2.582955 2 Br fxxx
130 2.564168 2 Br px 53 2.020706 1 Gd dyy
Vector 72 Occ=0.000000D+00 E= 3.698105D-01
MO Center= -7.5D-03, 6.9D-08, -1.1D-08, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.000675 1 Gd py 93 -2.858053 1 Gd fxxy
24 2.538638 1 Gd py 88 -2.305227 1 Gd fyyy
90 -2.305227 1 Gd fyzz 83 -2.245332 1 Gd fxxy
98 -2.121110 1 Gd fyyy 100 -2.121116 1 Gd fyzz
27 1.625122 1 Gd py 161 -1.426232 2 Br dxy
Vector 73 Occ=0.000000D+00 E= 3.698105D-01
MO Center= -7.5D-03, 9.4D-09, 6.0D-08, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.000675 1 Gd pz 94 -2.858053 1 Gd fxxz
25 2.538638 1 Gd pz 89 -2.305226 1 Gd fyyz
91 -2.305227 1 Gd fzzz 84 -2.245332 1 Gd fxxz
99 -2.121117 1 Gd fyyz 101 -2.121110 1 Gd fzzz
28 1.625122 1 Gd pz 162 -1.426232 2 Br dxz
Vector 74 Occ=0.000000D+00 E= 3.861052D-01
MO Center= 1.2D+00, -3.5D-08, -1.4D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.827250 1 Gd s 136 5.801467 2 Br px
160 -3.871920 2 Br dxx 123 -3.478888 2 Br s
26 3.424385 1 Gd px 20 -2.821063 1 Gd px
8 -2.548256 1 Gd s 59 -2.465391 1 Gd dyy
61 -2.465391 1 Gd dzz 92 1.885434 1 Gd fxxx
Vector 75 Occ=0.000000D+00 E= 4.081224D-01
MO Center= -1.8D-01, 8.2D-10, -2.6D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.311256 1 Gd fxyz 180 -1.642636 2 Br fxyz
66 -0.785341 1 Gd fxyz 158 -0.441648 2 Br dyz
86 -0.350026 1 Gd fxyz 170 0.249921 2 Br fxyz
76 -0.183749 1 Gd fxyz 146 0.106097 2 Br dyz
152 -0.090421 2 Br dyz 164 0.053376 2 Br dyz
Vector 76 Occ=0.000000D+00 E= 4.081225D-01
MO Center= -1.8D-01, 4.3D-10, -2.2D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.655626 1 Gd fxyy 97 -1.655626 1 Gd fxzz
179 -0.821317 2 Br fxyy 181 0.821317 2 Br fxzz
65 -0.392670 1 Gd fxyy 67 0.392670 1 Gd fxzz
157 -0.220828 2 Br dyy 159 0.220828 2 Br dzz
85 -0.175013 1 Gd fxyy 87 0.175013 1 Gd fxzz
Vector 77 Occ=0.000000D+00 E= 4.199532D-01
MO Center= -9.1D-01, -1.1D-10, 1.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.099528 1 Gd fyzz 99 -1.190891 1 Gd fyyz
98 -0.699856 1 Gd fyyy 70 -0.484826 1 Gd fyzz
101 0.396971 1 Gd fzzz 184 0.278695 2 Br fyzz
69 0.275002 1 Gd fyyz 90 -0.222278 1 Gd fyzz
68 0.161609 1 Gd fyyy 183 -0.158081 2 Br fyyz
Vector 78 Occ=0.000000D+00 E= 4.199532D-01
MO Center= -9.1D-01, -1.1D-10, 1.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.099529 1 Gd fyyz 100 1.190891 1 Gd fyzz
101 -0.699856 1 Gd fzzz 69 -0.484826 1 Gd fyyz
98 -0.396971 1 Gd fyyy 183 0.278695 2 Br fyyz
70 -0.275002 1 Gd fyzz 89 -0.222278 1 Gd fyyz
71 0.161609 1 Gd fzzz 184 0.158081 2 Br fyzz
Vector 79 Occ=0.000000D+00 E= 4.279492D-01
MO Center= 1.7D+00, 7.4D-10, 7.3D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.108491 2 Br dyy 159 -1.108491 2 Br dzz
163 -0.950678 2 Br dyy 165 0.950678 2 Br dzz
179 -0.351578 2 Br fxyy 181 0.351578 2 Br fxzz
95 0.285967 1 Gd fxyy 97 -0.285967 1 Gd fxzz
145 -0.167319 2 Br dyy 147 0.167319 2 Br dzz
Vector 80 Occ=0.000000D+00 E= 4.279493D-01
MO Center= 1.7D+00, 7.6D-10, 7.6D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.216983 2 Br dyz 164 -1.901357 2 Br dyz
180 -0.703149 2 Br fxyz 96 0.571923 1 Gd fxyz
146 -0.334639 2 Br dyz 60 0.270717 1 Gd dyz
152 0.143519 2 Br dyz 113 -0.121180 1 Gd gyyyz
115 -0.121180 1 Gd gyzzz 66 -0.115814 1 Gd fxyz
Vector 81 Occ=0.000000D+00 E= 4.334025D-01
MO Center= 4.8D-01, 3.5D-07, -1.1D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.475813 1 Gd py 98 -2.225378 1 Gd fyyy
100 -2.225397 1 Gd fyzz 24 2.213048 1 Gd py
27 2.185196 1 Gd py 161 2.155593 2 Br dxy
83 -2.076375 1 Gd fxxy 88 -1.990510 1 Gd fyyy
90 -1.990508 1 Gd fyzz 155 -1.446449 2 Br dxy
Vector 82 Occ=0.000000D+00 E= 4.334025D-01
MO Center= 4.8D-01, 1.5D-07, 4.6D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.475813 1 Gd pz 99 -2.225396 1 Gd fyyz
101 -2.225378 1 Gd fzzz 25 2.213048 1 Gd pz
28 2.185196 1 Gd pz 162 2.155593 2 Br dxz
84 -2.076375 1 Gd fxxz 89 -1.990508 1 Gd fyyz
91 -1.990510 1 Gd fzzz 156 -1.446449 2 Br dxz
Vector 83 Occ=0.000000D+00 E= 4.386144D-01
MO Center= -1.6D+00, -5.3D-07, -3.6D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 25.838501 1 Gd s 56 -8.546827 1 Gd dxx
59 -8.157647 1 Gd dyy 61 -8.157647 1 Gd dzz
50 -3.480801 1 Gd dxx 53 -3.456788 1 Gd dyy
55 -3.456788 1 Gd dzz 20 2.732181 1 Gd px
10 -2.355745 1 Gd s 23 1.768737 1 Gd px
Vector 84 Occ=0.000000D+00 E= 5.252976D-01
MO Center= 9.3D-01, 1.2D-09, -4.0D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.033650 1 Gd px 123 -3.783852 2 Br s
20 3.318944 1 Gd px 56 2.864426 1 Gd dxx
95 -2.656805 1 Gd fxyy 97 -2.656805 1 Gd fxzz
136 2.436067 2 Br px 130 -2.319169 2 Br px
160 -2.269544 2 Br dxx 23 2.103451 1 Gd px
Vector 85 Occ=0.000000D+00 E= 5.305017D-01
MO Center= 6.8D-01, -8.4D-10, -4.9D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.417604 2 Br fxxz 156 1.394691 2 Br dxz
94 1.144651 1 Gd fxxz 132 -1.032008 2 Br pz
162 -0.956730 2 Br dxz 99 -0.756383 1 Gd fyyz
101 -0.756380 1 Gd fzzz 138 -0.742559 2 Br pz
52 -0.616560 1 Gd dxz 22 0.586173 1 Gd pz
Vector 86 Occ=0.000000D+00 E= 5.305017D-01
MO Center= 6.8D-01, -6.1D-09, 1.5D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.417604 2 Br fxxy 155 1.394691 2 Br dxy
93 1.144651 1 Gd fxxy 131 -1.032008 2 Br py
161 -0.956730 2 Br dxy 98 -0.756380 1 Gd fyyy
100 -0.756383 1 Gd fyzz 137 -0.742559 2 Br py
51 -0.616560 1 Gd dxy 21 0.586173 1 Gd py
Vector 87 Occ=0.000000D+00 E= 5.981703D-01
MO Center= 1.7D+00, -1.1D-09, 1.6D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.521624 2 Br fyyz 185 -0.840542 2 Br fzzz
184 -0.494369 2 Br fyzz 99 -0.339985 1 Gd fyyz
173 -0.304541 2 Br fyyz 109 0.182353 1 Gd gxyyz
182 0.164790 2 Br fyyy 101 0.113327 1 Gd fzzz
175 0.101514 2 Br fzzz 69 0.079800 1 Gd fyyz
Vector 88 Occ=0.000000D+00 E= 5.981703D-01
MO Center= 1.7D+00, -1.1D-09, 1.6D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.521624 2 Br fyzz 182 -0.840542 2 Br fyyy
183 0.494369 2 Br fyyz 100 -0.339985 1 Gd fyzz
174 -0.304541 2 Br fyzz 110 0.182353 1 Gd gxyzz
185 -0.164790 2 Br fzzz 98 0.113326 1 Gd fyyy
172 0.101514 2 Br fyyy 70 0.079800 1 Gd fyzz
Vector 89 Occ=0.000000D+00 E= 6.618331D-01
MO Center= 1.1D+00, -3.2D-10, 6.7D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.853560 2 Br fxyz 96 2.221739 1 Gd fxyz
106 -0.545062 1 Gd gxxyz 66 -0.479464 1 Gd fxyz
164 -0.413787 2 Br dyz 60 0.408061 1 Gd dyz
170 -0.377693 2 Br fxyz 158 0.259582 2 Br dyz
54 -0.222756 1 Gd dyz 113 0.178737 1 Gd gyyyz
Vector 90 Occ=0.000000D+00 E= 6.618332D-01
MO Center= 1.1D+00, -5.5D-10, 9.7D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.926780 2 Br fxyy 181 -1.926780 2 Br fxzz
95 1.110870 1 Gd fxyy 97 -1.110870 1 Gd fxzz
105 -0.272520 1 Gd gxxyy 107 0.272520 1 Gd gxxzz
65 -0.239732 1 Gd fxyy 67 0.239732 1 Gd fxzz
163 -0.206894 2 Br dyy 165 0.206894 2 Br dzz
Vector 91 Occ=0.000000D+00 E= 7.240057D-01
MO Center= 2.4D-02, 3.5D-09, -1.7D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.339377 2 Br px 123 4.052140 2 Br s
26 3.892114 1 Gd px 56 3.705291 1 Gd dxx
160 -2.818408 2 Br dxx 163 -2.305623 2 Br dyy
165 -2.305623 2 Br dzz 130 1.767770 2 Br px
154 -1.729583 2 Br dxx 95 -1.556113 1 Gd fxyy
Vector 92 Occ=0.000000D+00 E= 7.895401D-01
MO Center= 1.8D+00, -3.3D-09, -1.6D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.106679 2 Br pz 183 -5.354532 2 Br fyyz
185 -5.354531 2 Br fzzz 129 5.307092 2 Br pz
178 -4.925545 2 Br fxxz 138 4.772004 2 Br pz
168 -2.879667 2 Br fxxz 173 -2.888786 2 Br fyyz
175 -2.888786 2 Br fzzz 135 -2.710072 2 Br pz
Vector 93 Occ=0.000000D+00 E= 7.895401D-01
MO Center= 1.8D+00, 2.1D-08, -5.1D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.106679 2 Br py 182 -5.354531 2 Br fyyy
184 -5.354532 2 Br fyzz 128 5.307092 2 Br py
177 -4.925545 2 Br fxxy 137 4.772004 2 Br py
167 -2.879667 2 Br fxxy 172 -2.888786 2 Br fyyy
174 -2.888786 2 Br fyzz 134 -2.710072 2 Br py
Vector 94 Occ=0.000000D+00 E= 8.047506D-01
MO Center= 2.4D+00, -1.7D-08, 2.2D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.691939 2 Br s 130 -7.883954 2 Br px
123 7.840115 2 Br s 176 4.670338 2 Br fxxx
121 -4.299907 2 Br s 127 -4.150852 2 Br px
136 -4.160122 2 Br px 179 3.770962 2 Br fxyy
181 3.770962 2 Br fxzz 154 -3.730797 2 Br dxx
Vector 95 Occ=0.000000D+00 E= 8.565290D-01
MO Center= 6.2D-01, -1.4D-10, -2.1D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.714514 2 Br fxxz 94 -2.434840 1 Gd fxxz
162 -1.724003 2 Br dxz 58 -1.621240 1 Gd dxz
138 0.834724 2 Br pz 177 0.783307 2 Br fxxy
93 -0.702604 1 Gd fxxy 183 -0.672884 2 Br fyyz
185 -0.672883 2 Br fzzz 28 -0.606167 1 Gd pz
Vector 96 Occ=0.000000D+00 E= 8.565290D-01
MO Center= 6.2D-01, -2.3D-09, 4.7D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 2.714514 2 Br fxxy 93 -2.434840 1 Gd fxxy
161 -1.724003 2 Br dxy 57 -1.621240 1 Gd dxy
137 0.834724 2 Br py 178 -0.783307 2 Br fxxz
94 0.702604 1 Gd fxxz 182 -0.672883 2 Br fyyy
184 -0.672884 2 Br fyzz 27 -0.606167 1 Gd py
Vector 97 Occ=0.000000D+00 E= 9.118581D-01
MO Center= 1.3D+00, -2.2D-09, 6.6D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.759350 2 Br px 179 -5.928177 2 Br fxyy
181 -5.928177 2 Br fxzz 160 -5.895261 2 Br dxx
130 5.846317 2 Br px 26 4.627511 1 Gd px
123 3.669025 2 Br s 176 -3.355384 2 Br fxxx
127 3.086606 2 Br px 56 2.872024 1 Gd dxx
Vector 98 Occ=0.000000D+00 E= 1.019994D+00
MO Center= 4.4D-01, 5.4D-10, 1.6D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.788165 2 Br px 123 -5.162561 2 Br s
8 -4.514704 1 Gd s 26 4.402068 1 Gd px
92 3.667873 1 Gd fxxx 56 3.558835 1 Gd dxx
9 3.427130 1 Gd s 53 3.353518 1 Gd dyy
55 3.353518 1 Gd dzz 23 -3.253847 1 Gd px
Vector 99 Occ=0.000000D+00 E= 1.409066D+00
MO Center= -9.5D-01, -2.2D-09, 2.3D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.417009 1 Gd gyyzz 112 -0.749528 1 Gd gyyyy
116 -0.749528 1 Gd gzzzz 7 0.063750 1 Gd s
Vector 100 Occ=0.000000D+00 E= 1.409067D+00
MO Center= -9.5D-01, -2.2D-09, 2.3D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 101 Occ=0.000000D+00 E= 1.420635D+00
MO Center= -9.3D-01, -1.1D-09, 2.8D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.071044 1 Gd gxyzz 108 -2.023699 1 Gd gxyyy
109 -1.507645 1 Gd gxyyz 111 0.502553 1 Gd gxzzz
174 -0.190296 2 Br fyzz 172 0.063432 2 Br fyyy
173 0.047257 2 Br fyyz 100 0.027364 1 Gd fyzz
Vector 102 Occ=0.000000D+00 E= 1.420635D+00
MO Center= -9.3D-01, -1.1D-09, 2.9D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.071044 1 Gd gxyyz 111 -2.023699 1 Gd gxzzz
110 1.507645 1 Gd gxyzz 108 -0.502553 1 Gd gxyyy
173 -0.190296 2 Br fyyz 175 0.063432 2 Br fzzz
174 -0.047257 2 Br fyzz 99 0.027364 1 Gd fyyz
Vector 103 Occ=0.000000D+00 E= 1.429777D+00
MO Center= -3.0D-01, 5.5D-08, 4.9D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.055555 1 Gd s 122 -6.067561 2 Br s
50 -5.899379 1 Gd dxx 9 -5.221425 1 Gd s
114 5.009624 1 Gd gyyzz 53 -4.338402 1 Gd dyy
55 -4.338402 1 Gd dzz 102 4.065356 1 Gd gxxxx
130 -4.079960 2 Br px 105 3.271111 1 Gd gxxyy
Vector 104 Occ=0.000000D+00 E= 1.448707D+00
MO Center= -7.4D-01, -1.1D-09, 2.6D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.229938 1 Gd gxxyy 107 -3.229937 1 Gd gxxzz
112 -0.587167 1 Gd gyyyy 116 0.587167 1 Gd gzzzz
169 0.350609 2 Br fxyy 171 -0.350609 2 Br fxzz
179 0.158546 2 Br fxyy 181 -0.158545 2 Br fxzz
151 -0.157613 2 Br dyy 153 0.157613 2 Br dzz
Vector 105 Occ=0.000000D+00 E= 1.448708D+00
MO Center= -7.4D-01, -8.0D-10, 2.6D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.459861 1 Gd gxxyz 113 -1.174348 1 Gd gyyyz
115 -1.174348 1 Gd gyzzz 170 0.701220 2 Br fxyz
180 0.317090 2 Br fxyz 152 -0.315228 2 Br dyz
158 0.263397 2 Br dyz 164 -0.201975 2 Br dyz
96 0.162435 1 Gd fxyz 54 0.128961 1 Gd dyz
Vector 106 Occ=0.000000D+00 E= 1.495796D+00
MO Center= -3.8D-01, 1.4D-07, -2.5D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.414951 1 Gd gxxxy 24 2.255832 1 Gd py
131 2.247457 2 Br py 21 2.144451 1 Gd py
177 -1.905965 2 Br fxxy 108 -1.643487 1 Gd gxyyy
110 -1.643492 1 Gd gxyzz 88 -1.580801 1 Gd fyyy
90 -1.580801 1 Gd fyzz 83 -1.245191 1 Gd fxxy
Vector 107 Occ=0.000000D+00 E= 1.495796D+00
MO Center= -3.8D-01, 3.3D-08, 1.9D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.414951 1 Gd gxxxz 25 2.255832 1 Gd pz
132 2.247457 2 Br pz 22 2.144451 1 Gd pz
178 -1.905965 2 Br fxxz 109 -1.643492 1 Gd gxyyz
111 -1.643487 1 Gd gxzzz 89 -1.580801 1 Gd fyyz
91 -1.580801 1 Gd fzzz 84 -1.245191 1 Gd fxxz
Vector 108 Occ=0.000000D+00 E= 1.501234D+00
MO Center= -1.1D+00, 5.5D-08, 4.4D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.095356 1 Gd s 9 -11.337483 1 Gd s
105 9.404084 1 Gd gxxyy 107 9.404084 1 Gd gxxzz
53 -8.009308 1 Gd dyy 55 -8.009308 1 Gd dzz
114 7.985585 1 Gd gyyzz 50 -7.111262 1 Gd dxx
122 4.187624 2 Br s 59 4.024709 1 Gd dyy
Vector 109 Occ=0.000000D+00 E= 1.590605D+00
MO Center= -5.1D-01, 3.7D-08, 1.9D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.300157 1 Gd px 20 9.054169 1 Gd px
82 -6.731151 1 Gd fxxx 85 -6.714314 1 Gd fxyy
87 -6.714314 1 Gd fxzz 92 -5.700631 1 Gd fxxx
95 -5.336168 1 Gd fxyy 97 -5.336168 1 Gd fxzz
17 -5.034725 1 Gd px 9 3.653071 1 Gd s
Vector 110 Occ=0.000000D+00 E= 1.603481D+00
MO Center= -9.2D-01, -2.0D-07, 4.9D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 12.938541 1 Gd py 21 10.637270 1 Gd py
83 -7.951431 1 Gd fxxy 88 -7.829661 1 Gd fyyy
90 -7.829654 1 Gd fyzz 93 -6.480493 1 Gd fxxy
98 -6.355396 1 Gd fyyy 100 -6.355396 1 Gd fyzz
18 -5.884445 1 Gd py 25 -3.075036 1 Gd pz
Vector 111 Occ=0.000000D+00 E= 1.603481D+00
MO Center= -9.2D-01, -6.0D-08, -2.8D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.938541 1 Gd pz 22 10.637270 1 Gd pz
84 -7.951431 1 Gd fxxz 89 -7.829654 1 Gd fyyz
91 -7.829661 1 Gd fzzz 94 -6.480493 1 Gd fxxz
99 -6.355396 1 Gd fyyz 101 -6.355396 1 Gd fzzz
19 -5.884445 1 Gd pz 24 3.075036 1 Gd py
Vector 112 Occ=0.000000D+00 E= 1.666454D+00
MO Center= -8.5D-01, -6.2D-09, 1.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.282547 1 Gd dyy 49 -1.282547 1 Gd dzz
53 -0.639777 1 Gd dyy 55 0.639777 1 Gd dzz
59 0.404712 1 Gd dyy 61 -0.404712 1 Gd dzz
112 -0.354705 1 Gd gyyyy 116 0.354705 1 Gd gzzzz
35 -0.344822 1 Gd dyy 37 0.344822 1 Gd dzz
Vector 113 Occ=0.000000D+00 E= 1.666455D+00
MO Center= -8.5D-01, -5.6D-09, 3.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.565099 1 Gd dyz 54 -1.279578 1 Gd dyz
60 0.809425 1 Gd dyz 113 -0.709397 1 Gd gyyyz
115 -0.709398 1 Gd gyzzz 36 -0.689644 1 Gd dyz
42 -0.569805 1 Gd dyz 152 0.553176 2 Br dyz
158 -0.486911 2 Br dyz 106 -0.368957 1 Gd gxxyz
Vector 114 Occ=0.000000D+00 E= 1.669710D+00
MO Center= -1.9D-01, -1.7D-08, -2.1D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.901365 1 Gd dxy 108 -1.374197 1 Gd gxyyy
110 -1.374200 1 Gd gxyzz 149 -1.363271 2 Br dxy
155 1.301606 2 Br dxy 57 0.843845 1 Gd dxy
103 -0.795021 1 Gd gxxxy 24 0.640234 1 Gd py
167 0.622228 2 Br fxxy 33 -0.590054 1 Gd dxy
Vector 115 Occ=0.000000D+00 E= 1.669710D+00
MO Center= -1.9D-01, 1.1D-09, -8.9D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.901365 1 Gd dxz 109 -1.374200 1 Gd gxyyz
111 -1.374197 1 Gd gxzzz 150 -1.363271 2 Br dxz
156 1.301606 2 Br dxz 58 0.843845 1 Gd dxz
104 -0.795021 1 Gd gxxxz 25 0.640234 1 Gd pz
168 0.622228 2 Br fxxz 34 -0.590054 1 Gd dxz
Vector 116 Occ=0.000000D+00 E= 1.753826D+00
MO Center= 1.5D+00, -1.2D-08, -1.4D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 59.642947 2 Br s 121 -18.834278 2 Br s
154 -17.742266 2 Br dxx 157 -17.770420 2 Br dyy
159 -17.770420 2 Br dzz 123 14.005469 2 Br s
160 -10.739234 2 Br dxx 163 -9.756074 2 Br dyy
165 -9.756074 2 Br dzz 130 -5.814367 2 Br px
Vector 117 Occ=0.000000D+00 E= 1.760628D+00
MO Center= 1.6D+00, 3.8D-09, -2.1D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.331738 2 Br dyy 153 -1.331740 2 Br dzz
157 -1.313346 2 Br dyy 159 1.313336 2 Br dzz
105 0.884971 1 Gd gxxyy 107 -0.884972 1 Gd gxxzz
163 0.548260 2 Br dyy 165 -0.548265 2 Br dzz
53 -0.411773 1 Gd dyy 55 0.411774 1 Gd dzz
Vector 118 Occ=0.000000D+00 E= 1.760628D+00
MO Center= 1.6D+00, 3.9D-09, -2.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.663477 2 Br dyz 158 -2.626681 2 Br dyz
106 1.769954 1 Gd gxxyz 164 1.096525 2 Br dyz
54 -0.823561 1 Gd dyz 146 -0.777582 2 Br dyz
113 0.704822 1 Gd gyyyz 115 0.704822 1 Gd gyzzz
48 -0.247178 1 Gd dyz 60 -0.233284 1 Gd dyz
Vector 119 Occ=0.000000D+00 E= 1.800870D+00
MO Center= 1.8D+00, -4.7D-09, 2.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.410985 2 Br fyzz 184 -2.277682 2 Br fyzz
172 -1.136996 2 Br fyyy 182 0.759227 2 Br fyyy
110 0.489251 1 Gd gxyzz 173 -0.421702 2 Br fyyz
183 0.281591 2 Br fyyz 108 -0.163084 1 Gd gxyyy
175 0.140567 2 Br fzzz 90 0.136339 1 Gd fyzz
Vector 120 Occ=0.000000D+00 E= 1.800870D+00
MO Center= 1.8D+00, -4.7D-09, 2.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.410985 2 Br fyyz 183 -2.277681 2 Br fyyz
175 -1.136996 2 Br fzzz 185 0.759227 2 Br fzzz
109 0.489251 1 Gd gxyyz 174 0.421702 2 Br fyzz
184 -0.281591 2 Br fyzz 111 -0.163084 1 Gd gxzzz
172 -0.140567 2 Br fyyy 89 0.136339 1 Gd fyyz
Vector 121 Occ=0.000000D+00 E= 1.825670D+00
MO Center= 1.7D+00, 4.2D-10, -2.7D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.577356 2 Br fxyz 180 -3.970909 2 Br fxyz
106 -1.161156 1 Gd gxxyz 86 -0.706638 1 Gd fxyz
113 0.318575 1 Gd gyyyz 115 0.318575 1 Gd gyzzz
66 0.294427 1 Gd fxyz 54 -0.203718 1 Gd dyz
76 0.173309 1 Gd fxyz 60 -0.164415 1 Gd dyz
Vector 122 Occ=0.000000D+00 E= 1.825670D+00
MO Center= 1.7D+00, 4.9D-10, -9.1D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.788678 2 Br fxyy 171 -2.788678 2 Br fxzz
179 -1.985454 2 Br fxyy 181 1.985454 2 Br fxzz
105 -0.580587 1 Gd gxxyy 107 0.580586 1 Gd gxxzz
85 -0.353319 1 Gd fxyy 87 0.353320 1 Gd fxzz
112 0.159278 1 Gd gyyyy 116 -0.159279 1 Gd gzzzz
Vector 123 Occ=0.000000D+00 E= 1.829577D+00
MO Center= 7.6D-01, -7.5D-09, -1.0D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 39.153319 2 Br s 154 -12.734919 2 Br dxx
121 -12.608324 2 Br s 157 -11.189340 2 Br dyy
159 -11.189340 2 Br dzz 123 10.969742 2 Br s
163 -7.319379 2 Br dyy 165 -7.319379 2 Br dzz
160 -6.816750 2 Br dxx 23 6.523533 1 Gd px
Vector 124 Occ=0.000000D+00 E= 1.893599D+00
MO Center= 1.2D+00, -2.2D-09, -4.7D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.164652 1 Gd gxxxz 52 -2.477852 1 Gd dxz
156 2.313810 2 Br dxz 150 -2.050303 2 Br dxz
132 -1.916000 2 Br pz 162 -1.414532 2 Br dxz
109 1.358207 1 Gd gxyyz 111 1.358207 1 Gd gxzzz
178 1.354323 2 Br fxxz 84 1.278884 1 Gd fxxz
Vector 125 Occ=0.000000D+00 E= 1.893599D+00
MO Center= 1.2D+00, -4.6D-09, 1.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.164653 1 Gd gxxxy 51 -2.477853 1 Gd dxy
155 2.313810 2 Br dxy 149 -2.050303 2 Br dxy
131 -1.916000 2 Br py 161 -1.414532 2 Br dxy
108 1.358207 1 Gd gxyyy 110 1.358207 1 Gd gxyzz
177 1.354322 2 Br fxxy 83 1.278884 1 Gd fxxy
Vector 126 Occ=0.000000D+00 E= 1.919269D+00
MO Center= 1.3D+00, 1.5D-09, 7.6D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.308772 2 Br fxxz 178 -3.044927 2 Br fxxz
104 2.648196 1 Gd gxxxz 52 -2.503161 1 Gd dxz
109 2.002989 1 Gd gxyyz 111 2.002988 1 Gd gxzzz
94 0.936429 1 Gd fxxz 173 -0.859677 2 Br fyyz
175 -0.859675 2 Br fzzz 167 0.820281 2 Br fxxy
Vector 127 Occ=0.000000D+00 E= 1.919269D+00
MO Center= 1.3D+00, 1.3D-09, -6.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.308772 2 Br fxxy 177 -3.044927 2 Br fxxy
103 2.648196 1 Gd gxxxy 51 -2.503161 1 Gd dxy
108 2.002988 1 Gd gxyyy 110 2.002989 1 Gd gxyzz
93 0.936429 1 Gd fxxy 172 -0.859675 2 Br fyyy
174 -0.859677 2 Br fyzz 168 -0.820281 2 Br fxxz
Vector 128 Occ=0.000000D+00 E= 2.038727D+00
MO Center= 1.5D+00, -1.5D-09, -2.9D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 19.721485 2 Br s 136 -6.592676 2 Br px
130 -5.856939 2 Br px 121 -5.650533 2 Br s
157 -5.369727 2 Br dyy 159 -5.369727 2 Br dzz
179 5.332477 2 Br fxyy 181 5.332477 2 Br fxzz
123 5.170136 2 Br s 154 -5.165566 2 Br dxx
Vector 129 Occ=0.000000D+00 E= 2.122983D+00
MO Center= 1.8D+00, 1.9D-10, 1.1D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.783233 2 Br pz 129 14.776661 2 Br pz
135 -8.665767 2 Br pz 183 -8.378691 2 Br fyyz
185 -8.378691 2 Br fzzz 178 -8.314251 2 Br fxxz
168 -7.394698 2 Br fxxz 173 -7.205384 2 Br fyyz
175 -7.205385 2 Br fzzz 131 6.049296 2 Br py
Vector 130 Occ=0.000000D+00 E= 2.122983D+00
MO Center= 1.8D+00, -8.3D-10, 2.4D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.783233 2 Br py 128 14.776661 2 Br py
134 -8.665767 2 Br py 182 -8.378691 2 Br fyyy
184 -8.378691 2 Br fyzz 177 -8.314251 2 Br fxxy
167 -7.394698 2 Br fxxy 172 -7.205384 2 Br fyyy
174 -7.205384 2 Br fyzz 132 -6.049296 2 Br pz
Vector 131 Occ=0.000000D+00 E= 2.142424D+00
MO Center= -9.5D-01, -8.2D-10, 1.3D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.091864 1 Gd fyyz 99 -1.643291 1 Gd fyyz
91 -1.030616 1 Gd fzzz 69 -0.996357 1 Gd fyyz
79 -0.634821 1 Gd fyyz 90 0.563779 1 Gd fyzz
101 0.547776 1 Gd fzzz 71 0.332119 1 Gd fzzz
100 -0.299642 1 Gd fyzz 81 0.211608 1 Gd fzzz
Vector 132 Occ=0.000000D+00 E= 2.142424D+00
MO Center= -9.5D-01, -8.4D-10, 1.3D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.091864 1 Gd fyzz 100 -1.643291 1 Gd fyzz
88 -1.030616 1 Gd fyyy 70 -0.996357 1 Gd fyzz
80 -0.634821 1 Gd fyzz 89 -0.563779 1 Gd fyyz
98 0.547776 1 Gd fyyy 68 0.332119 1 Gd fyyy
99 0.299642 1 Gd fyyz 78 0.211608 1 Gd fyyy
Vector 133 Occ=0.000000D+00 E= 2.190467D+00
MO Center= -8.7D-01, -4.9D-10, 4.8D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.123792 1 Gd fxyz 96 -2.977220 1 Gd fxyz
66 -1.624799 1 Gd fxyz 180 -1.276204 2 Br fxyz
170 1.098644 2 Br fxyz 76 -1.022970 1 Gd fxyz
54 -0.376435 1 Gd dyz 113 0.354402 1 Gd gyyyz
115 0.354402 1 Gd gyzzz 106 -0.215810 1 Gd gxxyz
Vector 134 Occ=0.000000D+00 E= 2.190467D+00
MO Center= -8.7D-01, -6.2D-10, 7.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.561896 1 Gd fxyy 87 -2.561896 1 Gd fxzz
95 -1.488611 1 Gd fxyy 97 1.488611 1 Gd fxzz
65 -0.812399 1 Gd fxyy 67 0.812399 1 Gd fxzz
179 -0.638103 2 Br fxyy 181 0.638102 2 Br fxzz
169 0.549322 2 Br fxyy 171 -0.549322 2 Br fxzz
Vector 135 Occ=0.000000D+00 E= 2.283224D+00
MO Center= -4.1D-02, -1.2D-09, -3.0D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.133435 2 Br px 122 5.118630 2 Br s
114 -4.444290 1 Gd gyyzz 127 4.182127 2 Br px
53 4.062050 1 Gd dyy 55 4.062050 1 Gd dzz
8 -3.607494 1 Gd s 154 -2.902100 2 Br dxx
179 -2.765828 2 Br fxyy 181 -2.765828 2 Br fxzz
Vector 136 Occ=0.000000D+00 E= 2.323494D+00
MO Center= 1.2D+00, -1.6D-09, -3.9D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 35.370885 2 Br s 130 20.784468 2 Br px
127 11.896471 2 Br px 121 -11.379766 2 Br s
157 -10.875472 2 Br dyy 159 -10.875472 2 Br dzz
154 -8.827092 2 Br dxx 176 -8.392091 2 Br fxxx
123 8.326449 2 Br s 179 -7.707373 2 Br fxyy
Vector 137 Occ=0.000000D+00 E= 2.340259D+00
MO Center= -8.7D-01, -1.6D-09, -9.1D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.017067 1 Gd fxxy 93 -2.998027 1 Gd fxxy
51 2.580471 1 Gd dxy 103 -2.463410 1 Gd gxxxy
88 -1.149072 1 Gd fyyy 90 -1.149075 1 Gd fyzz
108 -1.126257 1 Gd gxyyy 110 -1.126256 1 Gd gxyzz
177 1.117985 2 Br fxxy 63 -0.989980 1 Gd fxxy
Vector 138 Occ=0.000000D+00 E= 2.340259D+00
MO Center= -8.7D-01, -2.4D-10, 1.9D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.017067 1 Gd fxxz 94 -2.998027 1 Gd fxxz
52 2.580471 1 Gd dxz 104 -2.463410 1 Gd gxxxz
89 -1.149075 1 Gd fyyz 91 -1.149072 1 Gd fzzz
109 -1.126256 1 Gd gxyyz 111 -1.126257 1 Gd gxzzz
178 1.117985 2 Br fxxz 64 -0.989980 1 Gd fxxz
Vector 139 Occ=0.000000D+00 E= 2.602336D+00
MO Center= -3.4D-01, -4.6D-10, 7.0D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.138686 2 Br px 127 8.079934 2 Br px
136 5.517621 2 Br px 114 -5.421590 1 Gd gyyzz
53 5.359955 1 Gd dyy 55 5.359955 1 Gd dzz
133 -4.774702 2 Br px 122 4.602837 2 Br s
179 -4.624377 2 Br fxyy 181 -4.624377 2 Br fxzz
Vector 140 Occ=0.000000D+00 E= 3.565110D+00
MO Center= -9.9D-01, -2.4D-08, -3.3D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.870763 1 Gd gyyzz 105 16.346262 1 Gd gxxyy
107 16.346262 1 Gd gxxzz 53 -12.949642 1 Gd dyy
55 -12.949641 1 Gd dzz 112 9.435197 1 Gd gyyyy
116 9.435196 1 Gd gzzzz 50 -8.965143 1 Gd dxx
6 8.028458 1 Gd s 9 -7.554868 1 Gd s
Vector 141 Occ=0.000000D+00 E= 3.764091D+00
MO Center= -9.7D-01, 1.5D-09, -2.3D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.384750 1 Gd dyz 106 -39.204840 1 Gd gxxyz
113 -39.183865 1 Gd gyyyz 115 -39.183865 1 Gd gyzzz
48 -16.838705 1 Gd dyz 42 3.252278 1 Gd dyz
60 -2.451199 1 Gd dyz 164 0.294589 2 Br dyz
36 -0.264387 1 Gd dyz 158 -0.231934 2 Br dyz
Vector 142 Occ=0.000000D+00 E= 3.764126D+00
MO Center= -9.7D-01, 2.3D-09, -2.8D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.192358 1 Gd dyy 55 -31.192358 1 Gd dzz
105 -19.602408 1 Gd gxxyy 107 19.602408 1 Gd gxxzz
112 -19.591922 1 Gd gyyyy 116 19.591923 1 Gd gzzzz
47 -8.419344 1 Gd dyy 49 8.419344 1 Gd dzz
41 1.626132 1 Gd dyy 43 -1.626132 1 Gd dzz
Vector 143 Occ=0.000000D+00 E= 4.135669D+00
MO Center= -8.5D-01, 1.1D-08, -8.6D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 51.479155 1 Gd dxy 108 -32.398551 1 Gd gxyyy
110 -32.398552 1 Gd gxyzz 103 -31.916322 1 Gd gxxxy
21 20.184215 1 Gd py 131 -14.613874 2 Br py
45 -13.885887 1 Gd dxy 83 -10.359510 1 Gd fxxy
88 -10.213113 1 Gd fyyy 90 -10.213113 1 Gd fyzz
Vector 144 Occ=0.000000D+00 E= 4.135669D+00
MO Center= -8.5D-01, -9.2D-10, -2.3D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 51.479154 1 Gd dxz 109 -32.398551 1 Gd gxyyz
111 -32.398551 1 Gd gxzzz 104 -31.916322 1 Gd gxxxz
22 20.184214 1 Gd pz 132 -14.613876 2 Br pz
46 -13.885887 1 Gd dxz 84 -10.359510 1 Gd fxxz
89 -10.213112 1 Gd fyyz 91 -10.213113 1 Gd fzzz
Vector 145 Occ=0.000000D+00 E= 4.183415D+00
MO Center= 1.0D-01, 5.3D-08, 4.0D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.407808 1 Gd py 22 21.728585 1 Gd pz
131 18.563617 2 Br py 83 -16.063638 1 Gd fxxy
88 -16.119906 1 Gd fyyy 90 -16.119907 1 Gd fyzz
132 12.842703 2 Br pz 84 -11.113164 1 Gd fxxz
89 -11.152092 1 Gd fyyz 91 -11.152092 1 Gd fzzz
Vector 146 Occ=0.000000D+00 E= 4.183415D+00
MO Center= 1.0D-01, -1.9D-09, 2.4D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.407808 1 Gd pz 21 -21.728585 1 Gd py
132 18.563618 2 Br pz 84 -16.063638 1 Gd fxxz
89 -16.119907 1 Gd fyyz 91 -16.119906 1 Gd fzzz
131 -12.842703 2 Br py 83 11.113164 1 Gd fxxy
88 11.152092 1 Gd fyyy 90 11.152092 1 Gd fyzz
Vector 147 Occ=0.000000D+00 E= 4.205430D+00
MO Center= 2.0D-01, -4.1D-08, -1.1D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 28.623504 1 Gd px 82 -14.669183 1 Gd fxxx
85 -14.633842 1 Gd fxyy 87 -14.633842 1 Gd fxzz
50 10.328234 1 Gd dxx 17 -9.448449 1 Gd px
130 -7.239159 2 Br px 102 -6.539747 1 Gd gxxxx
114 6.165637 1 Gd gyyzz 23 5.051167 1 Gd px
Vector 148 Occ=0.000000D+00 E= 4.235352D+00
MO Center= 1.3D-01, -1.7D-10, -1.1D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 37.703614 1 Gd px 82 -19.360448 1 Gd fxxx
85 -19.327163 1 Gd fxyy 87 -19.327163 1 Gd fxzz
17 -12.582390 1 Gd px 130 8.657468 2 Br px
23 6.882302 1 Gd px 127 4.661005 2 Br px
119 4.333750 2 Br s 121 -3.793350 2 Br s
Vector 149 Occ=0.000000D+00 E= 4.299094D+00
MO Center= 6.2D-01, 2.6D-09, 9.5D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 36.467030 1 Gd dxz 132 27.452356 2 Br pz
109 -22.859039 1 Gd gxyyz 111 -22.859037 1 Gd gxzzz
104 -22.613223 1 Gd gxxxz 22 -20.043863 1 Gd pz
129 14.721761 2 Br pz 51 11.051216 1 Gd dxy
89 10.457718 1 Gd fyyz 91 10.457717 1 Gd fzzz
Vector 150 Occ=0.000000D+00 E= 4.299094D+00
MO Center= 6.2D-01, -1.0D-08, 3.0D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 36.467029 1 Gd dxy 131 27.452357 2 Br py
108 -22.859036 1 Gd gxyyy 110 -22.859038 1 Gd gxyzz
103 -22.613222 1 Gd gxxxy 21 -20.043861 1 Gd py
128 14.721762 2 Br py 52 -11.051216 1 Gd dxz
88 10.457717 1 Gd fyyy 90 10.457717 1 Gd fyzz
Vector 151 Occ=0.000000D+00 E= 4.449701D+00
MO Center= 1.9D+00, 1.6D-10, 3.1D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 44.497786 2 Br px 127 23.972694 2 Br px
166 -15.696155 2 Br fxxx 169 -15.657970 2 Br fxyy
171 -15.657970 2 Br fxzz 179 -12.226406 2 Br fxyy
181 -12.226406 2 Br fxzz 176 -11.670763 2 Br fxxx
133 -10.927890 2 Br px 122 10.495972 2 Br s
Vector 152 Occ=0.000000D+00 E= 5.088955D+00
MO Center= -6.2D-01, -9.8D-10, -2.7D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 38.157707 1 Gd dxx 102 -22.383551 1 Gd gxxxx
114 17.301032 1 Gd gyyzz 105 -14.440835 1 Gd gxxyy
107 -14.440835 1 Gd gxxzz 53 -12.503051 1 Gd dyy
55 -12.503051 1 Gd dzz 20 -10.067057 1 Gd px
122 -8.977463 2 Br s 112 8.650522 1 Gd gyyyy
Vector 153 Occ=0.000000D+00 E= 6.968416D+00
MO Center= -9.5D-01, 1.4D-10, -9.0D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.997255 1 Gd fyyz 80 2.306284 1 Gd fyzz
89 -2.071617 1 Gd fyyz 69 -1.654131 1 Gd fyyz
90 -1.594038 1 Gd fyzz 70 -1.272796 1 Gd fyzz
81 -0.999087 1 Gd fzzz 78 -0.768763 1 Gd fyyy
91 0.690531 1 Gd fzzz 99 0.664334 1 Gd fyyz
Vector 154 Occ=0.000000D+00 E= 6.968416D+00
MO Center= -9.5D-01, 1.4D-10, -9.1D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.997255 1 Gd fyzz 79 -2.306284 1 Gd fyyz
90 -2.071617 1 Gd fyzz 70 -1.654131 1 Gd fyzz
89 1.594038 1 Gd fyyz 69 1.272796 1 Gd fyyz
78 -0.999087 1 Gd fyyy 81 0.768763 1 Gd fzzz
88 0.690531 1 Gd fyyy 100 0.664334 1 Gd fyzz
Vector 155 Occ=0.000000D+00 E= 6.991658D+00
MO Center= -9.5D-01, -2.3D-10, -6.7D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.193454 1 Gd fxyz 86 -4.330502 1 Gd fxyz
66 -3.404684 1 Gd fxyz 96 1.461192 1 Gd fxyz
180 0.276019 2 Br fxyz 170 -0.142040 2 Br fxyz
106 0.122609 1 Gd gxxyz 54 -0.092865 1 Gd dyz
164 -0.070668 2 Br dyz 42 0.068092 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 6.991659D+00
MO Center= -9.5D-01, -1.6D-10, -5.6D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.096727 1 Gd fxyy 77 -3.096727 1 Gd fxzz
85 -2.165251 1 Gd fxyy 87 2.165251 1 Gd fxzz
65 -1.702342 1 Gd fxyy 67 1.702342 1 Gd fxzz
95 0.730596 1 Gd fxyy 97 -0.730596 1 Gd fxzz
179 0.138010 2 Br fxyy 181 -0.138010 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.077124D+00
MO Center= -9.8D-01, -1.6D-09, -5.5D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.809632 1 Gd fxxy 83 -2.736311 1 Gd fxxy
63 -2.061069 1 Gd fxxy 93 1.262600 1 Gd fxxy
74 1.105876 1 Gd fxxz 78 -0.952083 1 Gd fyyy
80 -0.952086 1 Gd fyzz 84 -0.794308 1 Gd fxxz
88 0.759752 1 Gd fyyy 90 0.759755 1 Gd fyzz
Vector 158 Occ=0.000000D+00 E= 7.077124D+00
MO Center= -9.8D-01, 2.5D-10, -8.0D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.809632 1 Gd fxxz 84 -2.736311 1 Gd fxxz
64 -2.061069 1 Gd fxxz 94 1.262600 1 Gd fxxz
73 -1.105876 1 Gd fxxy 79 -0.952086 1 Gd fyyz
81 -0.952083 1 Gd fzzz 83 0.794308 1 Gd fxxy
89 0.759755 1 Gd fyyz 91 0.759752 1 Gd fzzz
Vector 159 Occ=0.000000D+00 E= 7.164669D+00
MO Center= -1.0D+00, -1.0D-09, -1.5D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.432185 1 Gd fxyy 77 2.432185 1 Gd fxzz
85 -2.120682 1 Gd fxyy 87 -2.120682 1 Gd fxzz
72 -1.622512 1 Gd fxxx 26 -1.359197 1 Gd px
122 1.358354 2 Br s 136 -1.305033 2 Br px
65 -1.295234 1 Gd fxyy 67 -1.295234 1 Gd fxzz
Vector 160 Occ=0.000000D+00 E= 7.483243D+00
MO Center= -9.6D-01, -2.5D-10, 1.2D-09, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.024367 1 Gd dyz 106 -8.642392 1 Gd gxxyz
113 -8.628011 1 Gd gyyyz 115 -8.628011 1 Gd gyzzz
48 -7.394776 1 Gd dyz 42 5.572003 1 Gd dyz
36 -2.512555 1 Gd dyz 60 -0.918787 1 Gd dyz
164 0.124192 2 Br dyz 76 -0.107218 1 Gd fxyz
Vector 161 Occ=0.000000D+00 E= 7.483245D+00
MO Center= -9.6D-01, -3.0D-10, 1.3D-09, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.512259 1 Gd dyy 55 -7.512259 1 Gd dzz
105 -4.321243 1 Gd gxxyy 107 4.321244 1 Gd gxxzz
112 -4.314053 1 Gd gyyyy 116 4.314053 1 Gd gzzzz
47 -3.697408 1 Gd dyy 49 3.697408 1 Gd dzz
41 2.786005 1 Gd dyy 43 -2.786006 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 7.706576D+00
MO Center= -9.3D-01, 3.3D-08, 2.4D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.551565 1 Gd dxy 52 13.414091 1 Gd dxz
108 -10.977890 1 Gd gxyyy 110 -10.977890 1 Gd gxyzz
103 -10.770418 1 Gd gxxxy 109 -7.937790 1 Gd gxyyz
111 -7.937790 1 Gd gxzzz 45 -7.798126 1 Gd dxy
104 -7.787773 1 Gd gxxxz 46 -5.638596 1 Gd dxz
Vector 163 Occ=0.000000D+00 E= 7.706576D+00
MO Center= -9.3D-01, -4.1D-09, 6.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 18.551565 1 Gd dxz 51 -13.414091 1 Gd dxy
109 -10.977890 1 Gd gxyyz 111 -10.977890 1 Gd gxzzz
104 -10.770418 1 Gd gxxxz 108 7.937790 1 Gd gxyyy
110 7.937790 1 Gd gxyzz 46 -7.798126 1 Gd dxz
103 7.787773 1 Gd gxxxy 45 5.638596 1 Gd dxy
Vector 164 Occ=0.000000D+00 E= 7.777019D+00
MO Center= -9.6D-01, 2.7D-08, 2.4D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.907983 1 Gd s 8 -24.266812 1 Gd s
114 17.156497 1 Gd gyyzz 105 15.790462 1 Gd gxxyy
107 15.790462 1 Gd gxxzz 47 10.373090 1 Gd dyy
49 10.373090 1 Gd dzz 44 9.388673 1 Gd dxx
53 -8.947964 1 Gd dyy 55 -8.947964 1 Gd dzz
Vector 165 Occ=0.000000D+00 E= 8.920048D+00
MO Center= 3.8D-01, -1.5D-09, -1.5D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 30.494402 2 Br s 122 30.136291 2 Br s
119 23.540645 2 Br s 50 -22.209508 1 Gd dxx
121 -14.276906 2 Br s 157 -13.010008 2 Br dyy
159 -13.010008 2 Br dzz 102 12.549955 1 Gd gxxxx
154 -11.952142 2 Br dxx 20 -10.248338 1 Gd px
Vector 166 Occ=0.000000D+00 E= 9.481687D+00
MO Center= -6.3D-01, -1.8D-09, -1.6D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 128.902213 1 Gd px 82 -51.602500 1 Gd fxxx
85 -51.369145 1 Gd fxyy 87 -51.369145 1 Gd fxzz
17 -46.002247 1 Gd px 120 20.756594 2 Br s
23 -16.594614 1 Gd px 119 16.249778 2 Br s
122 16.218250 2 Br s 50 11.276359 1 Gd dxx
Vector 167 Occ=0.000000D+00 E= 9.552918D+00
MO Center= -9.5D-01, -4.7D-08, -2.1D-08, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 140.925401 1 Gd py 22 63.258003 1 Gd pz
83 -56.817214 1 Gd fxxy 88 -56.834656 1 Gd fyyy
90 -56.834656 1 Gd fyzz 18 -50.604558 1 Gd py
84 -25.503873 1 Gd fxxz 89 -25.511702 1 Gd fyyz
91 -25.511702 1 Gd fzzz 19 -22.715162 1 Gd pz
Vector 168 Occ=0.000000D+00 E= 9.552918D+00
MO Center= -9.5D-01, 7.1D-09, -1.6D-08, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 140.925401 1 Gd pz 21 -63.258003 1 Gd py
84 -56.817214 1 Gd fxxz 89 -56.834656 1 Gd fyyz
91 -56.834656 1 Gd fzzz 19 -50.604558 1 Gd pz
83 25.503873 1 Gd fxxy 88 25.511702 1 Gd fyyy
90 25.511702 1 Gd fyzz 18 22.715162 1 Gd py
Vector 169 Occ=0.000000D+00 E= 9.887056D+00
MO Center= 2.7D-01, 2.1D-09, 2.5D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 86.396348 1 Gd px 85 -36.475597 1 Gd fxyy
87 -36.475597 1 Gd fxzz 82 -35.797896 1 Gd fxxx
17 -31.825580 1 Gd px 120 -29.622636 2 Br s
50 -26.199537 1 Gd dxx 119 -23.276326 2 Br s
122 -20.402158 2 Br s 102 14.671708 1 Gd gxxxx
Vector 170 Occ=0.000000D+00 E= 1.755942D+01
MO Center= -9.7D-01, 5.8D-08, 5.6D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.755508 1 Gd s 5 -26.869172 1 Gd s
8 -21.582767 1 Gd s 38 -13.240709 1 Gd dxx
41 -12.999505 1 Gd dyy 43 -12.999505 1 Gd dzz
105 12.385270 1 Gd gxxyy 107 12.385270 1 Gd gxxzz
44 11.008737 1 Gd dxx 114 10.997644 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.903500D+01
MO Center= -9.5D-01, -6.4D-08, -5.0D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 65.395796 1 Gd py 22 51.539405 1 Gd pz
83 -28.334120 1 Gd fxxy 88 -28.342187 1 Gd fyyy
90 -28.342187 1 Gd fyzz 84 -22.330544 1 Gd fxxz
89 -22.336901 1 Gd fyyz 91 -22.336901 1 Gd fzzz
73 -13.648432 1 Gd fxxy 78 -13.644369 1 Gd fyyy
Vector 172 Occ=0.000000D+00 E= 1.903500D+01
MO Center= -9.5D-01, 5.3D-09, -6.7D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 65.395796 1 Gd pz 21 -51.539405 1 Gd py
84 -28.334120 1 Gd fxxz 89 -28.342187 1 Gd fyyz
91 -28.342187 1 Gd fzzz 83 22.330544 1 Gd fxxy
88 22.336901 1 Gd fyyy 90 22.336901 1 Gd fyzz
74 -13.648432 1 Gd fxxz 79 -13.644369 1 Gd fyyz
Vector 173 Occ=0.000000D+00 E= 1.907261D+01
MO Center= -9.4D-01, -1.1D-09, -1.1D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 84.741060 1 Gd px 82 -36.785169 1 Gd fxxx
85 -36.844525 1 Gd fxyy 87 -36.844525 1 Gd fxzz
72 -17.433153 1 Gd fxxx 75 -17.402249 1 Gd fxyy
77 -17.402249 1 Gd fxzz 14 7.056815 1 Gd px
23 -6.184302 1 Gd px 50 -2.017172 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.721596D+01
MO Center= -9.6D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.018405 1 Gd s 32 -35.678128 1 Gd dxx
35 -35.708976 1 Gd dyy 37 -35.708976 1 Gd dzz
4 -33.630768 1 Gd s 3 20.530659 1 Gd s
38 -19.779710 1 Gd dxx 41 -19.646228 1 Gd dyy
43 -19.646228 1 Gd dzz 8 -18.159328 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.313186D+01
MO Center= -9.6D-01, 3.1D-09, 6.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 37.338481 1 Gd pz 18 19.015960 1 Gd py
74 -15.153914 1 Gd fxxz 79 -15.150248 1 Gd fyyz
81 -15.150248 1 Gd fzzz 22 -14.455238 1 Gd pz
25 8.956343 1 Gd pz 73 -7.717674 1 Gd fxxy
78 -7.715807 1 Gd fyyy 80 -7.715807 1 Gd fyzz
Vector 176 Occ=0.000000D+00 E= 5.313186D+01
MO Center= -9.6D-01, 2.0D-09, -1.0D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.338481 1 Gd py 19 -19.015960 1 Gd pz
73 -15.153914 1 Gd fxxy 78 -15.150248 1 Gd fyyy
80 -15.150248 1 Gd fyzz 21 -14.455238 1 Gd py
24 8.956343 1 Gd py 74 7.717674 1 Gd fxxz
79 7.715807 1 Gd fyyz 81 7.715807 1 Gd fzzz
Vector 177 Occ=0.000000D+00 E= 5.321244D+01
MO Center= -9.5D-01, -2.1D-11, 6.9D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.569261 1 Gd px 72 -17.100300 1 Gd fxxx
75 -17.082074 1 Gd fxyy 77 -17.082074 1 Gd fxzz
20 -15.108606 1 Gd px 23 10.303225 1 Gd px
62 -6.756301 1 Gd fxxx 65 -6.761012 1 Gd fxyy
67 -6.761012 1 Gd fxzz 92 -3.736007 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.755234D+01
MO Center= 1.8D+00, -3.1D-14, 1.6D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.742708 2 Br s 142 -15.985133 2 Br dxx
145 -15.982757 2 Br dyy 147 -15.982757 2 Br dzz
118 15.362819 2 Br s 121 13.290649 2 Br s
120 5.432741 2 Br s 148 -4.078467 2 Br dxx
151 -4.094931 2 Br dyy 153 -4.094931 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.086570D+02
MO Center= -9.6D-01, -3.6D-10, -3.6D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.659148 1 Gd s 4 -49.853219 1 Gd s
32 -38.152495 1 Gd dxx 35 -38.169721 1 Gd dyy
37 -38.169721 1 Gd dzz 3 37.561529 1 Gd s
2 -18.600689 1 Gd s 5 15.755823 1 Gd s
38 -15.406539 1 Gd dxx 41 -15.330083 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.277565D+02
MO Center= -9.5D-01, -1.8D-11, -1.1D-10, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 52.383148 1 Gd pz 19 -39.461612 1 Gd pz
16 26.665854 1 Gd pz 64 21.816187 1 Gd fxxz
69 21.816501 1 Gd fyyz 71 21.816501 1 Gd fzzz
84 -17.890682 1 Gd fxxz 89 -17.887588 1 Gd fyyz
91 -17.887588 1 Gd fzzz 25 -11.742832 1 Gd pz
Vector 181 Occ=0.000000D+00 E= 1.277565D+02
MO Center= -9.5D-01, -7.1D-11, 1.2D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 52.383148 1 Gd py 18 -39.461612 1 Gd py
15 26.665854 1 Gd py 63 21.816187 1 Gd fxxy
68 21.816501 1 Gd fyyy 70 21.816501 1 Gd fyzz
83 -17.890682 1 Gd fxxy 88 -17.887588 1 Gd fyyy
90 -17.887588 1 Gd fyzz 24 -11.742832 1 Gd py
Vector 182 Occ=0.000000D+00 E= 1.277749D+02
MO Center= -9.5D-01, 8.9D-12, 1.8D-11, r^2= 3.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.790615 1 Gd px 17 -39.928373 1 Gd px
14 27.019614 1 Gd px 62 22.116690 1 Gd fxxx
65 22.117658 1 Gd fxyy 67 22.117658 1 Gd fxzz
82 -17.977552 1 Gd fxxx 85 -17.968869 1 Gd fxyy
87 -17.968869 1 Gd fxzz 23 -11.978505 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.566087D+02
MO Center= -9.5D-01, -5.1D-11, -5.1D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 59.884224 1 Gd s 3 33.661540 1 Gd s
4 -32.479326 1 Gd s 32 -20.505362 1 Gd dxx
35 -20.512562 1 Gd dyy 37 -20.512562 1 Gd dzz
2 -18.216031 1 Gd s 5 12.780258 1 Gd s
38 -7.307114 1 Gd dxx 41 -7.274763 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.634906D+02
MO Center= -9.5D-01, -2.4D-12, -2.4D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 33.999858 1 Gd s 3 27.925447 1 Gd s
4 -21.441217 1 Gd s 2 -18.309101 1 Gd s
32 -12.149035 1 Gd dxx 35 -12.152468 1 Gd dyy
37 -12.152468 1 Gd dzz 5 9.082734 1 Gd s
7 -4.075215 1 Gd s 38 -3.946057 1 Gd dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811850D+02
MO Center= 1.8D+00, 2.8D-15, -1.6D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000684 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.197061D+01
MO Center= 1.8D+00, 4.7D-12, -2.4D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969308 2 Br s 119 -0.059914 2 Br s
122 -0.052345 2 Br s 120 -0.030972 2 Br s
142 0.030780 2 Br dxx 145 0.030781 2 Br dyy
147 0.030781 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.588390D+01
MO Center= 1.8D+00, -1.1D-12, 1.3D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000321 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.588327D+01
MO Center= 1.8D+00, -3.2D-12, 5.3D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.984122 2 Br py 126 -0.178414 2 Br pz
Vector 5 Occ=1.000000D+00 E=-5.588327D+01
MO Center= 1.8D+00, 2.1D-13, 2.7D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.984122 2 Br pz 125 0.178414 2 Br py
Vector 6 Occ=1.000000D+00 E=-1.384512D+01
MO Center= -9.5D-01, -1.6D-09, -1.7D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.046163 1 Gd s 5 -0.984528 1 Gd s
3 -0.599258 1 Gd s 6 -0.371381 1 Gd s
2 0.163747 1 Gd s 1 -0.028036 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.645379D+00
MO Center= -9.5D-01, 2.0D-09, 1.7D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.531387 1 Gd py 16 0.464885 1 Gd pz
12 0.206330 1 Gd py 13 0.180508 1 Gd pz
18 -0.082906 1 Gd py 19 -0.072531 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.645379D+00
MO Center= -9.5D-01, -1.3D-10, 6.2D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.531387 1 Gd pz 15 -0.464885 1 Gd py
13 0.206330 1 Gd pz 12 -0.180508 1 Gd py
19 -0.082906 1 Gd pz 18 0.072531 1 Gd py
Vector 9 Occ=1.000000D+00 E=-9.640752D+00
MO Center= -9.5D-01, 9.5D-12, -9.0D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.706045 1 Gd px 11 0.274126 1 Gd px
17 -0.110319 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.555931D+00
MO Center= 1.8D+00, 1.0D-10, -7.2D-11, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.939761 2 Br s 121 0.064999 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.425923D+00
MO Center= 1.8D+00, 1.7D-11, 9.3D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.012866 2 Br px 130 0.076266 2 Br px
133 0.033772 2 Br px 169 -0.027760 2 Br fxyy
171 -0.027760 2 Br fxzz 166 -0.027493 2 Br fxxx
Vector 12 Occ=1.000000D+00 E=-6.423932D+00
MO Center= 1.8D+00, -4.4D-11, -8.1D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.983459 2 Br py 129 -0.206551 2 Br pz
131 0.060399 2 Br py 134 0.037315 2 Br py
Vector 13 Occ=1.000000D+00 E=-6.423932D+00
MO Center= 1.8D+00, 3.7D-11, -5.3D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.983459 2 Br pz 128 0.206551 2 Br py
132 0.060399 2 Br pz 135 0.037315 2 Br pz
Vector 14 Occ=1.000000D+00 E=-5.151705D+00
MO Center= -9.5D-01, 7.6D-11, -6.4D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.241655 1 Gd dyz 42 0.528338 1 Gd dyz
48 0.135806 1 Gd dyz
Vector 15 Occ=1.000000D+00 E=-5.151705D+00
MO Center= -9.5D-01, 6.8D-11, -4.1D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.620828 1 Gd dyy 37 -0.620828 1 Gd dzz
41 0.264169 1 Gd dyy 43 -0.264169 1 Gd dzz
47 0.067903 1 Gd dyy 49 -0.067903 1 Gd dzz
Vector 16 Occ=1.000000D+00 E=-5.148312D+00
MO Center= -9.5D-01, 3.2D-11, -6.3D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.040663 1 Gd dxz 33 0.677495 1 Gd dxy
40 0.442995 1 Gd dxz 39 0.288399 1 Gd dxy
46 0.112819 1 Gd dxz 45 0.073447 1 Gd dxy
Vector 17 Occ=1.000000D+00 E=-5.148312D+00
MO Center= -9.5D-01, 3.6D-11, -8.6D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.040663 1 Gd dxy 34 -0.677495 1 Gd dxz
39 0.442995 1 Gd dxy 40 -0.288399 1 Gd dxz
45 0.112819 1 Gd dxy 46 -0.073447 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.146842D+00
MO Center= -9.5D-01, 4.9D-11, -5.8D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.717156 1 Gd dxx 35 -0.358390 1 Gd dyy
37 -0.358390 1 Gd dzz 38 0.305413 1 Gd dxx
41 -0.152627 1 Gd dyy 43 -0.152627 1 Gd dzz
44 0.076655 1 Gd dxx 47 -0.038482 1 Gd dyy
49 -0.038482 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.629719D+00
MO Center= 1.8D+00, -2.2D-12, 8.8D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.966126 2 Br dxx 145 -0.483156 2 Br dyy
147 -0.483155 2 Br dzz 148 0.084202 2 Br dxx
151 -0.042812 2 Br dyy 153 -0.042812 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.629111D+00
MO Center= 1.8D+00, -1.6D-11, 5.4D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.637423 2 Br dxy 144 -0.346474 2 Br dxz
149 0.142991 2 Br dxy 150 -0.030257 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.629111D+00
MO Center= 1.8D+00, 5.2D-12, 1.6D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.637423 2 Br dxz 143 0.346474 2 Br dxy
150 0.142991 2 Br dxz 149 0.030257 2 Br dxy
Vector 22 Occ=1.000000D+00 E=-2.627609D+00
MO Center= 1.8D+00, -1.2D-11, 2.0D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673898 2 Br dyz 152 0.145720 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.627609D+00
MO Center= 1.8D+00, -1.3D-11, 3.0D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836949 2 Br dyy 147 -0.836949 2 Br dzz
151 0.072860 2 Br dyy 153 -0.072860 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-1.942610D+00
MO Center= -9.6D-01, 1.5D-08, 9.2D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.710511 1 Gd s 4 -0.569043 1 Gd s
8 -0.555247 1 Gd s 6 0.295206 1 Gd s
3 0.280047 1 Gd s 44 -0.164191 1 Gd dxx
47 -0.163883 1 Gd dyy 49 -0.163883 1 Gd dzz
7 -0.131513 1 Gd s 38 -0.091725 1 Gd dxx
Vector 25 Occ=1.000000D+00 E=-1.113539D+00
MO Center= -9.6D-01, -4.1D-09, -1.9D-08, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.776344 1 Gd pz 16 0.434014 1 Gd pz
25 0.335256 1 Gd pz 21 0.274008 1 Gd py
19 0.241905 1 Gd pz 15 0.153184 1 Gd py
13 0.127768 1 Gd pz 24 0.118327 1 Gd py
84 -0.096071 1 Gd fxxz 89 -0.090629 1 Gd fyyz
Vector 26 Occ=1.000000D+00 E=-1.113539D+00
MO Center= -9.6D-01, -1.0D-08, 2.8D-09, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.776344 1 Gd py 15 0.434014 1 Gd py
24 0.335256 1 Gd py 22 -0.274008 1 Gd pz
18 0.241905 1 Gd py 16 -0.153184 1 Gd pz
12 0.127768 1 Gd py 25 -0.118327 1 Gd pz
83 -0.096071 1 Gd fxxy 88 -0.090629 1 Gd fyyy
Vector 27 Occ=1.000000D+00 E=-1.109477D+00
MO Center= -9.3D-01, 3.1D-09, -1.2D-09, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.828116 1 Gd px 14 0.454895 1 Gd px
23 0.361621 1 Gd px 17 0.247525 1 Gd px
11 0.133893 1 Gd px 82 -0.109799 1 Gd fxxx
85 -0.101982 1 Gd fxyy 87 -0.101982 1 Gd fxzz
72 -0.058776 1 Gd fxxx 75 -0.056682 1 Gd fxyy
Vector 28 Occ=1.000000D+00 E=-8.310838D-01
MO Center= 1.7D+00, 3.2D-09, -1.5D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.620416 2 Br s 122 0.455737 2 Br s
121 0.249683 2 Br s 20 -0.119134 1 Gd px
123 0.081573 2 Br s 50 0.079307 1 Gd dxx
14 -0.063381 1 Gd px 8 -0.056175 1 Gd s
157 -0.053854 2 Br dyy 159 -0.053854 2 Br dzz
Vector 29 Occ=1.000000D+00 E=-4.433436D-01
MO Center= 1.4D+00, 5.0D-09, 4.1D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.411295 1 Gd dxx 130 -0.371746 2 Br px
133 -0.322467 2 Br px 8 -0.277519 1 Gd s
136 -0.181295 2 Br px 105 -0.132326 1 Gd gxxyy
107 -0.132326 1 Gd gxxzz 56 0.118112 1 Gd dxx
102 -0.118278 1 Gd gxxxx 5 0.108426 1 Gd s
Vector 30 Occ=1.000000D+00 E=-4.166425D-01
MO Center= 1.6D+00, 1.7D-09, -1.2D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.388436 2 Br py 51 0.327666 1 Gd dxy
134 0.326662 2 Br py 137 0.246288 2 Br py
108 -0.108546 1 Gd gxyyy 110 -0.108546 1 Gd gxyzz
63 0.107254 1 Gd fxxy 57 0.100329 1 Gd dxy
128 -0.097154 2 Br py 177 0.094317 2 Br fxxy
Vector 31 Occ=1.000000D+00 E=-4.166424D-01
MO Center= 1.6D+00, 3.1D-09, 6.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.388436 2 Br pz 52 0.327666 1 Gd dxz
135 0.326662 2 Br pz 138 0.246288 2 Br pz
109 -0.108546 1 Gd gxyyz 111 -0.108546 1 Gd gxzzz
64 0.107254 1 Gd fxxz 58 0.100329 1 Gd dxz
129 -0.097154 2 Br pz 178 0.094317 2 Br fxxz
Vector 32 Occ=0.000000D+00 E=-3.213365D-01
MO Center= -9.6D-01, 7.8D-09, -6.8D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.399714 1 Gd fyzz 80 0.724094 1 Gd fyzz
90 0.578900 1 Gd fyzz 69 0.481268 1 Gd fyyz
68 -0.466681 1 Gd fyyy 100 0.326689 1 Gd fyzz
79 0.248968 1 Gd fyyz 78 -0.241421 1 Gd fyyy
89 0.199045 1 Gd fyyz 88 -0.193006 1 Gd fyyy
Vector 33 Occ=0.000000D+00 E=-3.213365D-01
MO Center= -9.6D-01, 7.8D-09, -6.6D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.399714 1 Gd fyyz 79 0.724094 1 Gd fyyz
89 0.578900 1 Gd fyyz 70 -0.481268 1 Gd fyzz
71 -0.466681 1 Gd fzzz 99 0.326689 1 Gd fyyz
80 -0.248968 1 Gd fyzz 81 -0.241421 1 Gd fzzz
90 -0.199045 1 Gd fyzz 91 -0.193006 1 Gd fzzz
Vector 34 Occ=0.000000D+00 E=-3.185787D-01
MO Center= -9.7D-01, 6.1D-09, -5.3D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.413752 1 Gd fxyz 76 1.248247 1 Gd fxyz
86 0.997301 1 Gd fxyz 96 0.565170 1 Gd fxyz
54 -0.069234 1 Gd dyz 60 -0.034377 1 Gd dyz
164 0.028589 2 Br dyz 180 -0.028585 2 Br fxyz
Vector 35 Occ=0.000000D+00 E=-3.185749D-01
MO Center= -9.7D-01, 5.0D-09, -4.2D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.206872 1 Gd fxyy 67 -1.206873 1 Gd fxzz
75 0.624124 1 Gd fxyy 77 -0.624125 1 Gd fxzz
85 0.498651 1 Gd fxyy 87 -0.498651 1 Gd fxzz
95 0.282588 1 Gd fxyy 97 -0.282588 1 Gd fxzz
53 -0.034622 1 Gd dyy 55 0.034622 1 Gd dzz
Vector 36 Occ=0.000000D+00 E=-3.160515D-01
MO Center= -9.7D-01, 5.0D-09, 8.4D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.420187 1 Gd fxxz 74 0.733771 1 Gd fxxz
84 0.599680 1 Gd fxxz 63 0.538701 1 Gd fxxy
69 -0.355367 1 Gd fyyz 71 -0.354947 1 Gd fzzz
94 0.334142 1 Gd fxxz 73 0.278332 1 Gd fxxy
83 0.227469 1 Gd fxxy 79 -0.182777 1 Gd fyyz
Vector 37 Occ=0.000000D+00 E=-3.160515D-01
MO Center= -9.7D-01, 1.4D-08, -1.3D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.420187 1 Gd fxxy 73 0.733771 1 Gd fxxy
83 0.599680 1 Gd fxxy 64 -0.538701 1 Gd fxxz
68 -0.354947 1 Gd fyyy 70 -0.355367 1 Gd fyzz
93 0.334142 1 Gd fxxy 74 -0.278332 1 Gd fxxz
84 -0.227469 1 Gd fxxz 78 -0.182558 1 Gd fyyy
Vector 38 Occ=0.000000D+00 E=-3.154946D-01
MO Center= -9.9D-01, 5.4D-09, 2.2D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.919490 1 Gd fxyy 67 0.919489 1 Gd fxzz
62 -0.612984 1 Gd fxxx 75 0.473430 1 Gd fxyy
77 0.473429 1 Gd fxzz 85 0.376863 1 Gd fxyy
87 0.376863 1 Gd fxzz 72 -0.316010 1 Gd fxxx
82 -0.261460 1 Gd fxxx 95 0.188918 1 Gd fxyy
Vector 39 Occ=0.000000D+00 E=-2.920378D-01
MO Center= -1.2D+00, 4.5D-08, 2.2D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.733553 1 Gd s 9 -0.584846 1 Gd s
53 -0.549578 1 Gd dyy 55 -0.549578 1 Gd dzz
114 0.350205 1 Gd gyyzz 5 -0.259964 1 Gd s
105 0.178483 1 Gd gxxyy 107 0.178483 1 Gd gxxzz
112 0.175104 1 Gd gyyyy 116 0.175104 1 Gd gzzzz
Vector 40 Occ=0.000000D+00 E=-2.598742D-01
MO Center= -9.4D-01, -3.8D-09, 1.9D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.884220 1 Gd dyy 55 -0.884220 1 Gd dzz
59 0.393352 1 Gd dyy 61 -0.393352 1 Gd dzz
105 -0.259553 1 Gd gxxyy 107 0.259553 1 Gd gxxzz
112 -0.257200 1 Gd gyyyy 116 0.257200 1 Gd gzzzz
35 -0.179403 1 Gd dyy 37 0.179403 1 Gd dzz
Vector 41 Occ=0.000000D+00 E=-2.598742D-01
MO Center= -9.4D-01, -4.1D-09, 1.9D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.768442 1 Gd dyz 60 0.786705 1 Gd dyz
106 -0.519107 1 Gd gxxyz 113 -0.514403 1 Gd gyyyz
115 -0.514403 1 Gd gyzzz 36 -0.358805 1 Gd dyz
48 0.114036 1 Gd dyz 66 0.099376 1 Gd fxyz
76 0.049587 1 Gd fxyz 86 0.044107 1 Gd fxyz
Vector 42 Occ=0.000000D+00 E=-2.524498D-01
MO Center= -9.2D-01, 8.4D-09, 1.4D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.631167 1 Gd dxz 58 0.760052 1 Gd dxz
51 0.508448 1 Gd dxy 104 -0.481229 1 Gd gxxxz
109 -0.477093 1 Gd gxyyz 111 -0.477093 1 Gd gxzzz
34 -0.330297 1 Gd dxz 57 0.236914 1 Gd dxy
138 -0.154362 2 Br pz 103 -0.150003 1 Gd gxxxy
Vector 43 Occ=0.000000D+00 E=-2.524498D-01
MO Center= -9.2D-01, 1.3D-08, -1.2D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.631167 1 Gd dxy 57 0.760052 1 Gd dxy
52 -0.508448 1 Gd dxz 103 -0.481229 1 Gd gxxxy
108 -0.477093 1 Gd gxyyy 110 -0.477093 1 Gd gxyzz
33 -0.330297 1 Gd dxy 58 -0.236914 1 Gd dxz
137 -0.154362 2 Br py 104 0.150003 1 Gd gxxxz
Vector 44 Occ=0.000000D+00 E=-2.351586D-01
MO Center= -1.6D+00, -1.1D-09, 1.4D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.836158 1 Gd dxx 56 0.531758 1 Gd dxx
123 0.378898 2 Br s 20 0.318508 1 Gd px
29 -0.288361 1 Gd px 53 -0.271643 1 Gd dyy
55 -0.271643 1 Gd dzz 136 0.250812 2 Br px
26 -0.234296 1 Gd px 102 -0.231485 1 Gd gxxxx
Vector 45 Occ=0.000000D+00 E=-1.693561D-01
MO Center= -8.6D-01, -2.4D-08, -6.4D-08, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.596027 1 Gd pz 31 0.507094 1 Gd pz
22 -0.321574 1 Gd pz 52 0.276562 1 Gd dxz
27 0.185145 1 Gd py 25 -0.157586 1 Gd pz
30 0.157520 1 Gd py 16 -0.137933 1 Gd pz
21 -0.099891 1 Gd py 135 -0.095486 2 Br pz
Vector 46 Occ=0.000000D+00 E=-1.693561D-01
MO Center= -8.6D-01, -5.9D-08, 1.5D-08, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.596027 1 Gd py 30 0.507094 1 Gd py
21 -0.321574 1 Gd py 51 0.276562 1 Gd dxy
28 -0.185145 1 Gd pz 24 -0.157586 1 Gd py
31 -0.157520 1 Gd pz 15 -0.137933 1 Gd py
22 0.099891 1 Gd pz 134 -0.095486 2 Br py
Vector 47 Occ=0.000000D+00 E=-1.218521D-01
MO Center= 7.6D-01, 7.5D-09, -5.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.857623 1 Gd px 10 0.744413 1 Gd s
122 -0.616148 2 Br s 50 0.553624 1 Gd dxx
26 0.421719 1 Gd px 56 0.418753 1 Gd dxx
9 -0.343598 1 Gd s 139 0.235012 2 Br px
120 -0.225725 2 Br s 136 0.208138 2 Br px
Vector 48 Occ=0.000000D+00 E=-8.503162D-02
MO Center= -2.1D+00, 1.4D-07, 7.1D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.270492 1 Gd s 10 -2.573610 1 Gd s
53 -1.510371 1 Gd dyy 55 -1.510371 1 Gd dzz
59 -1.387596 1 Gd dyy 61 -1.387596 1 Gd dzz
56 -1.312517 1 Gd dxx 50 -1.275670 1 Gd dxx
114 0.785207 1 Gd gyyzz 105 0.708717 1 Gd gxxyy
Vector 49 Occ=0.000000D+00 E=-5.343396D-02
MO Center= 2.1D+00, -2.6D-09, -2.4D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.385764 2 Br pz 138 -0.613209 2 Br pz
132 -0.571279 2 Br pz 140 0.448467 2 Br py
28 -0.411716 1 Gd pz 52 -0.336896 1 Gd dxz
183 0.243487 2 Br fyyz 185 0.243487 2 Br fzzz
129 -0.237715 2 Br pz 31 -0.218165 1 Gd pz
Vector 50 Occ=0.000000D+00 E=-5.343396D-02
MO Center= 2.1D+00, -3.5D-08, 1.2D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.385764 2 Br py 137 -0.613209 2 Br py
131 -0.571279 2 Br py 141 -0.448467 2 Br pz
27 -0.411716 1 Gd py 51 -0.336896 1 Gd dxy
182 0.243487 2 Br fyyy 184 0.243487 2 Br fyzz
128 -0.237715 2 Br py 30 -0.218165 1 Gd py
Vector 51 Occ=0.000000D+00 E=-4.395165D-02
MO Center= 1.8D+00, 1.6D-08, 7.0D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.527680 2 Br s 10 -1.691639 1 Gd s
9 1.429146 1 Gd s 29 -1.364217 1 Gd px
139 0.684252 2 Br px 130 -0.631401 2 Br px
160 -0.616536 2 Br dxx 50 -0.608120 1 Gd dxx
136 -0.532214 2 Br px 163 -0.484483 2 Br dyy
Vector 52 Occ=0.000000D+00 E=-2.676180D-02
MO Center= 1.3D+00, 3.7D-08, -3.9D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.888518 2 Br s 10 -3.197817 1 Gd s
139 -2.471136 2 Br px 29 -2.360813 1 Gd px
9 -1.716131 1 Gd s 160 -1.221063 2 Br dxx
163 -1.004690 2 Br dyy 165 -1.004690 2 Br dzz
122 -0.941799 2 Br s 56 0.630017 1 Gd dxx
Vector 53 Occ=0.000000D+00 E=-1.843248D-02
MO Center= -1.4D+00, -8.2D-09, -3.1D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.754535 1 Gd pz 28 -1.525145 1 Gd pz
141 -0.774311 2 Br pz 30 0.542017 1 Gd py
27 -0.471153 1 Gd py 52 0.360760 1 Gd dxz
84 0.321255 1 Gd fxxz 89 0.314004 1 Gd fyyz
91 0.314004 1 Gd fzzz 19 0.309096 1 Gd pz
Vector 54 Occ=0.000000D+00 E=-1.843248D-02
MO Center= -1.4D+00, -1.2D-07, 3.7D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.754535 1 Gd py 27 -1.525145 1 Gd py
140 -0.774310 2 Br py 31 -0.542017 1 Gd pz
28 0.471153 1 Gd pz 51 0.360760 1 Gd dxy
83 0.321255 1 Gd fxxy 88 0.314004 1 Gd fyyy
90 0.314004 1 Gd fyzz 18 0.309096 1 Gd py
Vector 55 Occ=0.000000D+00 E= 2.723527D-03
MO Center= -5.6D-01, 1.5D-08, -1.9D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.490423 1 Gd s 26 -2.358517 1 Gd px
50 -1.597508 1 Gd dxx 29 1.306237 1 Gd px
56 -1.289984 1 Gd dxx 59 -1.129297 1 Gd dyy
61 -1.129297 1 Gd dzz 53 -0.995130 1 Gd dyy
55 -0.995130 1 Gd dzz 136 -0.968405 2 Br px
Vector 56 Occ=0.000000D+00 E= 9.300257D-03
MO Center= 1.6D+00, -2.7D-09, 5.0D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.551756 2 Br dyz 54 -1.020649 1 Gd dyz
106 0.433558 1 Gd gxxyz 113 0.393738 1 Gd gyyyz
115 0.393738 1 Gd gyzzz 152 0.212746 2 Br dyz
96 0.193604 1 Gd fxyz 146 -0.179858 2 Br dyz
180 -0.175074 2 Br fxyz 66 -0.159531 1 Gd fxyz
Vector 57 Occ=0.000000D+00 E= 9.300302D-03
MO Center= 1.6D+00, -2.3D-09, -3.4D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.775878 2 Br dyy 165 -0.775878 2 Br dzz
53 -0.510322 1 Gd dyy 55 0.510323 1 Gd dzz
105 0.216778 1 Gd gxxyy 107 -0.216778 1 Gd gxxzz
112 0.196868 1 Gd gyyyy 116 -0.196868 1 Gd gzzzz
151 0.106373 2 Br dyy 153 -0.106373 2 Br dzz
Vector 58 Occ=0.000000D+00 E= 7.493801D-02
MO Center= 1.3D+00, 2.1D-08, 4.5D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.694151 2 Br dxz 52 1.338319 1 Gd dxz
28 1.023365 1 Gd pz 161 0.758669 2 Br dxy
51 0.599322 1 Gd dxy 104 -0.476026 1 Gd gxxxz
109 -0.469987 1 Gd gxyyz 111 -0.469987 1 Gd gxzzz
27 0.458280 1 Gd py 94 -0.290319 1 Gd fxxz
Vector 59 Occ=0.000000D+00 E= 7.493801D-02
MO Center= 1.3D+00, 5.7D-09, -1.2D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.694151 2 Br dxy 51 1.338319 1 Gd dxy
27 1.023365 1 Gd py 162 -0.758669 2 Br dxz
52 -0.599322 1 Gd dxz 103 -0.476026 1 Gd gxxxy
108 -0.469987 1 Gd gxyyy 110 -0.469987 1 Gd gxyzz
28 -0.458280 1 Gd pz 93 -0.290319 1 Gd fxxy
Vector 60 Occ=0.000000D+00 E= 8.560093D-02
MO Center= -1.3D+00, -5.7D-08, -8.9D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.654999 1 Gd s 53 -11.029103 1 Gd dyy
55 -11.029103 1 Gd dzz 50 -10.485497 1 Gd dxx
56 -8.882835 1 Gd dxx 59 -8.852191 1 Gd dyy
61 -8.852190 1 Gd dzz 8 7.388517 1 Gd s
114 5.949478 1 Gd gyyzz 105 5.745942 1 Gd gxxyy
Vector 61 Occ=0.000000D+00 E= 1.338793D-01
MO Center= 2.8D+00, -1.8D-09, -4.8D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 4.733213 2 Br s 9 -4.261243 1 Gd s
26 -3.788154 1 Gd px 139 -2.783398 2 Br px
160 1.906444 2 Br dxx 56 -1.768747 1 Gd dxx
130 1.465395 2 Br px 10 -1.220569 1 Gd s
176 -1.096545 2 Br fxxx 127 0.945557 2 Br px
Vector 62 Occ=0.000000D+00 E= 1.445552D-01
MO Center= -8.8D-01, 1.5D-10, -8.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.042011 1 Gd dyz 60 -2.044312 1 Gd dyz
113 -1.626677 1 Gd gyyyz 115 -1.626677 1 Gd gyzzz
106 -1.609440 1 Gd gxxyz 164 0.507738 2 Br dyz
48 -0.469541 1 Gd dyz 36 -0.369832 1 Gd dyz
96 0.174667 1 Gd fxyz 42 0.133452 1 Gd dyz
Vector 63 Occ=0.000000D+00 E= 1.445556D-01
MO Center= -8.8D-01, 2.2D-10, -1.3D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.021003 1 Gd dyy 55 -2.021002 1 Gd dzz
59 -1.022155 1 Gd dyy 61 1.022156 1 Gd dzz
112 -0.813337 1 Gd gyyyy 116 0.813337 1 Gd gzzzz
105 -0.804718 1 Gd gxxyy 107 0.804717 1 Gd gxxzz
163 0.253868 2 Br dyy 165 -0.253868 2 Br dzz
Vector 64 Occ=0.000000D+00 E= 1.697725D-01
MO Center= 1.1D+00, 1.6D-07, -9.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 11.270663 2 Br s 163 -3.407724 2 Br dyy
165 -3.407724 2 Br dzz 160 -3.242750 2 Br dxx
10 -2.791781 1 Gd s 139 -1.689304 2 Br px
29 -1.521068 1 Gd px 9 1.471280 1 Gd s
121 -1.346981 2 Br s 154 -1.345935 2 Br dxx
Vector 65 Occ=0.000000D+00 E= 1.736868D-01
MO Center= 1.7D+00, -1.7D-09, -1.5D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.269341 2 Br pz 132 2.510941 2 Br pz
137 2.090593 2 Br py 178 -1.870322 2 Br fxxz
183 -1.726720 2 Br fyyz 185 -1.726721 2 Br fzzz
131 1.605631 2 Br py 129 1.537375 2 Br pz
141 -1.448671 2 Br pz 135 -1.202584 2 Br pz
Vector 66 Occ=0.000000D+00 E= 1.736868D-01
MO Center= 1.7D+00, -1.5D-07, 9.4D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 3.269341 2 Br py 131 2.510941 2 Br py
138 -2.090593 2 Br pz 177 -1.870322 2 Br fxxy
182 -1.726721 2 Br fyyy 184 -1.726721 2 Br fyzz
132 -1.605631 2 Br pz 128 1.537375 2 Br py
140 -1.448671 2 Br py 134 -1.202584 2 Br py
Vector 67 Occ=0.000000D+00 E= 1.860664D-01
MO Center= -8.4D-01, -2.3D-09, 1.2D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.122467 1 Gd dxz 58 -2.708467 1 Gd dxz
138 1.892383 2 Br pz 104 -1.239738 1 Gd gxxxz
109 -1.190357 1 Gd gxyyz 111 -1.190357 1 Gd gxzzz
162 -1.152958 2 Br dxz 51 0.974766 1 Gd dxy
57 -0.845524 1 Gd dxy 183 -0.796555 2 Br fyyz
Vector 68 Occ=0.000000D+00 E= 1.860664D-01
MO Center= -8.4D-01, -1.3D-08, 5.4D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.122467 1 Gd dxy 57 -2.708467 1 Gd dxy
137 1.892382 2 Br py 103 -1.239738 1 Gd gxxxy
108 -1.190357 1 Gd gxyyy 110 -1.190357 1 Gd gxyzz
161 -1.152958 2 Br dxy 52 -0.974766 1 Gd dxz
58 0.845525 1 Gd dxz 182 -0.796554 2 Br fyyy
Vector 69 Occ=0.000000D+00 E= 2.148746D-01
MO Center= -5.0D-01, -3.8D-09, 2.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -7.099212 2 Br s 9 6.485382 1 Gd s
50 -3.527147 1 Gd dxx 59 -2.220419 1 Gd dyy
61 -2.220419 1 Gd dzz 160 1.831938 2 Br dxx
29 1.792066 1 Gd px 122 -1.590313 2 Br s
10 1.482499 1 Gd s 8 1.410133 1 Gd s
Vector 70 Occ=0.000000D+00 E= 2.978224D-01
MO Center= 2.3D-01, -1.6D-08, -6.3D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.732102 2 Br px 26 9.072401 1 Gd px
56 6.710284 1 Gd dxx 122 -5.310250 2 Br s
160 -5.005043 2 Br dxx 179 -2.927842 2 Br fxyy
181 -2.927842 2 Br fxzz 176 -2.564001 2 Br fxxx
130 2.512936 2 Br px 53 2.289785 1 Gd dyy
Vector 71 Occ=0.000000D+00 E= 3.909048D-01
MO Center= 6.4D-01, 1.5D-07, 5.0D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.030521 1 Gd pz 94 -2.313766 1 Gd fxxz
25 1.933552 1 Gd pz 162 -1.904122 2 Br dxz
89 -1.749869 1 Gd fyyz 91 -1.749869 1 Gd fzzz
84 -1.643244 1 Gd fxxz 99 -1.510373 1 Gd fyyz
101 -1.510373 1 Gd fzzz 156 1.396793 2 Br dxz
Vector 72 Occ=0.000000D+00 E= 3.909048D-01
MO Center= 6.4D-01, 6.7D-07, -2.0D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.030521 1 Gd py 93 -2.313766 1 Gd fxxy
24 1.933552 1 Gd py 161 -1.904122 2 Br dxy
88 -1.749869 1 Gd fyyy 90 -1.749869 1 Gd fyzz
83 -1.643243 1 Gd fxxy 98 -1.510373 1 Gd fyyy
100 -1.510373 1 Gd fyzz 155 1.396793 2 Br dxy
Vector 73 Occ=0.000000D+00 E= 3.916415D-01
MO Center= 9.0D-01, -7.9D-07, -2.8D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 16.586972 1 Gd s 136 5.183960 2 Br px
59 -4.297514 1 Gd dyy 61 -4.297514 1 Gd dzz
123 -3.700941 2 Br s 160 -3.478107 2 Br dxx
26 3.304065 1 Gd px 20 -2.493749 1 Gd px
8 -2.235065 1 Gd s 23 -1.675314 1 Gd px
Vector 74 Occ=0.000000D+00 E= 4.254807D-01
MO Center= 1.7D+00, -2.4D-10, 3.4D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.126619 2 Br dyy 159 -1.126619 2 Br dzz
163 -0.929351 2 Br dyy 165 0.929351 2 Br dzz
145 -0.175406 2 Br dyy 147 0.175406 2 Br dzz
95 -0.168067 1 Gd fxyy 97 0.168067 1 Gd fxzz
59 0.151617 1 Gd dyy 61 -0.151618 1 Gd dzz
Vector 75 Occ=0.000000D+00 E= 4.254808D-01
MO Center= 1.7D+00, -4.1D-10, 2.5D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.253236 2 Br dyz 164 -1.858700 2 Br dyz
146 -0.350812 2 Br dyz 96 -0.336149 1 Gd fxyz
60 0.303234 1 Gd dyz 180 -0.172530 2 Br fxyz
152 0.163528 2 Br dyz 66 0.114424 1 Gd fxyz
113 -0.085147 1 Gd gyyyz 115 -0.085147 1 Gd gyzzz
Vector 76 Occ=0.000000D+00 E= 4.439052D-01
MO Center= 3.4D-02, -1.1D-09, 1.0D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.130812 1 Gd fxyz 180 -2.132922 2 Br fxyz
66 -0.843147 1 Gd fxyz 86 -0.460998 1 Gd fxyz
164 -0.408828 2 Br dyz 170 0.302740 2 Br fxyz
76 -0.238581 1 Gd fxyz 158 0.166154 2 Br dyz
54 0.093766 1 Gd dyz 113 -0.078882 1 Gd gyyyz
Vector 77 Occ=0.000000D+00 E= 4.439057D-01
MO Center= 3.4D-02, -8.2D-10, 5.9D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.565404 1 Gd fxyy 97 -1.565405 1 Gd fxzz
179 -1.066463 2 Br fxyy 181 1.066463 2 Br fxzz
65 -0.421575 1 Gd fxyy 67 0.421575 1 Gd fxzz
85 -0.230501 1 Gd fxyy 87 0.230500 1 Gd fxzz
163 -0.204409 2 Br dyy 165 0.204409 2 Br dzz
Vector 78 Occ=0.000000D+00 E= 4.507919D-01
MO Center= -1.2D+00, 1.7D-07, 1.0D-07, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 23.631946 1 Gd s 56 -8.699093 1 Gd dxx
59 -7.714969 1 Gd dyy 61 -7.714969 1 Gd dzz
53 -3.623709 1 Gd dyy 55 -3.623709 1 Gd dzz
50 -3.529943 1 Gd dxx 20 2.753309 1 Gd px
10 -2.383886 1 Gd s 136 -2.330341 2 Br px
Vector 79 Occ=0.000000D+00 E= 4.640039D-01
MO Center= 8.0D-03, -5.5D-08, -1.6D-07, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.430442 1 Gd pz 25 2.844424 1 Gd pz
99 -2.621450 1 Gd fyyz 101 -2.621501 1 Gd fzzz
84 -2.598943 1 Gd fxxz 89 -2.532056 1 Gd fyyz
91 -2.532049 1 Gd fzzz 28 2.415207 1 Gd pz
94 -2.117036 1 Gd fxxz 162 1.811513 2 Br dxz
Vector 80 Occ=0.000000D+00 E= 4.640039D-01
MO Center= 8.0D-03, -1.3D-07, 4.4D-08, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.430442 1 Gd py 24 2.844424 1 Gd py
98 -2.621501 1 Gd fyyy 100 -2.621451 1 Gd fyzz
83 -2.598943 1 Gd fxxy 88 -2.532049 1 Gd fyyy
90 -2.532056 1 Gd fyzz 27 2.415207 1 Gd py
93 -2.117036 1 Gd fxxy 161 1.811513 2 Br dxy
Vector 81 Occ=0.000000D+00 E= 4.773564D-01
MO Center= -8.5D-01, 4.6D-10, -7.3D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.336539 1 Gd fyzz 98 -0.778794 1 Gd fyyy
70 -0.602881 1 Gd fyzz 99 0.514900 1 Gd fyyz
184 0.488853 2 Br fyzz 90 -0.328855 1 Gd fyzz
68 0.200961 1 Gd fyyy 101 -0.171622 1 Gd fzzz
80 -0.165285 1 Gd fyzz 182 -0.162948 2 Br fyyy
Vector 82 Occ=0.000000D+00 E= 4.773564D-01
MO Center= -8.5D-01, 4.6D-10, -7.3D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.336540 1 Gd fyyz 101 -0.778792 1 Gd fzzz
69 -0.602881 1 Gd fyyz 100 -0.514900 1 Gd fyzz
183 0.488853 2 Br fyyz 89 -0.328854 1 Gd fyyz
71 0.200961 1 Gd fzzz 98 0.171621 1 Gd fyyy
79 -0.165285 1 Gd fyyz 185 -0.162948 2 Br fzzz
Vector 83 Occ=0.000000D+00 E= 5.454083D-01
MO Center= 7.8D-01, -5.2D-09, 3.4D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.628761 1 Gd px 9 4.527781 1 Gd s
20 4.000588 1 Gd px 123 -3.774084 2 Br s
95 -2.919837 1 Gd fxyy 97 -2.919837 1 Gd fxzz
23 2.597995 1 Gd px 130 -2.537481 2 Br px
82 -2.358980 1 Gd fxxx 85 -2.256790 1 Gd fxyy
Vector 84 Occ=0.000000D+00 E= 5.539393D-01
MO Center= 5.8D-01, -5.6D-10, -2.9D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.624499 2 Br fxxz 156 1.147179 2 Br dxz
22 1.081004 1 Gd pz 132 -1.047787 2 Br pz
99 -1.035054 1 Gd fyyz 101 -1.035043 1 Gd fzzz
94 0.836086 1 Gd fxxz 84 -0.790892 1 Gd fxxz
25 0.773504 1 Gd pz 162 -0.760655 2 Br dxz
Vector 85 Occ=0.000000D+00 E= 5.539393D-01
MO Center= 5.8D-01, 3.1D-09, -9.4D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.624499 2 Br fxxy 155 1.147179 2 Br dxy
21 1.081004 1 Gd py 131 -1.047787 2 Br py
98 -1.035043 1 Gd fyyy 100 -1.035054 1 Gd fyzz
93 0.836086 1 Gd fxxy 83 -0.790892 1 Gd fxxy
24 0.773504 1 Gd py 161 -0.760654 2 Br dxy
Vector 86 Occ=0.000000D+00 E= 5.980551D-01
MO Center= 1.7D+00, -2.1D-09, 8.0D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.466607 2 Br fyzz 182 -0.822202 2 Br fyyy
183 0.603771 2 Br fyyz 100 -0.503831 1 Gd fyzz
174 -0.293858 2 Br fyzz 185 -0.201257 2 Br fzzz
110 0.170489 1 Gd gxyzz 98 0.167940 1 Gd fyyy
70 0.127293 1 Gd fyzz 99 -0.123327 1 Gd fyyz
Vector 87 Occ=0.000000D+00 E= 5.980551D-01
MO Center= 1.7D+00, -2.1D-09, 8.0D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.466607 2 Br fyyz 185 -0.822202 2 Br fzzz
184 -0.603771 2 Br fyzz 99 -0.503831 1 Gd fyyz
173 -0.293858 2 Br fyyz 182 0.201257 2 Br fyyy
109 0.170489 1 Gd gxyyz 101 0.167940 1 Gd fzzz
69 0.127293 1 Gd fyyz 100 0.123327 1 Gd fyzz
Vector 88 Occ=0.000000D+00 E= 6.766060D-01
MO Center= 8.4D-01, -8.4D-10, 3.0D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.671253 2 Br fxyz 96 2.555682 1 Gd fxyz
66 -0.596363 1 Gd fxyz 106 -0.509261 1 Gd gxxyz
164 -0.427221 2 Br dyz 60 0.416096 1 Gd dyz
170 -0.337496 2 Br fxyz 158 0.247611 2 Br dyz
54 -0.219160 1 Gd dyz 86 -0.211575 1 Gd fxyz
Vector 89 Occ=0.000000D+00 E= 6.766063D-01
MO Center= 8.4D-01, -6.1D-10, -1.7D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.835625 2 Br fxyy 181 -1.835625 2 Br fxzz
95 1.277844 1 Gd fxyy 97 -1.277844 1 Gd fxzz
65 -0.298183 1 Gd fxyy 67 0.298183 1 Gd fxzz
105 -0.254630 1 Gd gxxyy 107 0.254630 1 Gd gxxzz
163 -0.213611 2 Br dyy 165 0.213611 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 7.544211D-01
MO Center= 5.8D-02, 1.2D-08, -4.2D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.051613 2 Br s 26 3.756383 1 Gd px
136 3.665933 2 Br px 56 3.522909 1 Gd dxx
160 -3.191040 2 Br dxx 122 2.852402 2 Br s
163 -2.745769 2 Br dyy 165 -2.745769 2 Br dzz
154 -2.049872 2 Br dxx 121 -1.923519 2 Br s
Vector 91 Occ=0.000000D+00 E= 7.893898D-01
MO Center= 1.8D+00, 5.8D-09, -1.4D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.200274 2 Br py 182 -5.440812 2 Br fyyy
184 -5.440812 2 Br fyzz 128 5.356444 2 Br py
177 -4.894024 2 Br fxxy 137 4.869429 2 Br py
167 -2.915039 2 Br fxxy 172 -2.916514 2 Br fyyy
174 -2.916514 2 Br fyzz 134 -2.739042 2 Br py
Vector 92 Occ=0.000000D+00 E= 7.893898D-01
MO Center= 1.8D+00, 2.0D-09, 9.5D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.200274 2 Br pz 183 -5.440812 2 Br fyyz
185 -5.440812 2 Br fzzz 129 5.356444 2 Br pz
178 -4.894024 2 Br fxxz 138 4.869429 2 Br pz
168 -2.915039 2 Br fxxz 173 -2.916514 2 Br fyyz
175 -2.916514 2 Br fzzz 135 -2.739042 2 Br pz
Vector 93 Occ=0.000000D+00 E= 8.086652D-01
MO Center= 2.3D+00, -1.5D-08, -3.9D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.518066 2 Br s 130 -7.932196 2 Br px
123 7.541488 2 Br s 136 -4.717019 2 Br px
176 4.711758 2 Br fxxx 127 -4.168332 2 Br px
121 -4.117918 2 Br s 179 3.820776 2 Br fxyy
181 3.820776 2 Br fxzz 154 -3.509999 2 Br dxx
Vector 94 Occ=0.000000D+00 E= 8.774654D-01
MO Center= 4.8D-01, -1.4D-09, -4.3D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.666952 2 Br fxxz 94 2.465863 1 Gd fxxz
162 1.633110 2 Br dxz 58 1.559901 1 Gd dxz
177 -1.115158 2 Br fxxy 93 1.031075 1 Gd fxxy
138 -0.694819 2 Br pz 161 0.682868 2 Br dxy
57 0.652257 1 Gd dxy 28 0.586497 1 Gd pz
Vector 95 Occ=0.000000D+00 E= 8.774655D-01
MO Center= 4.8D-01, -1.5D-09, 9.6D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.666952 2 Br fxxy 93 2.465863 1 Gd fxxy
161 1.633110 2 Br dxy 57 1.559901 1 Gd dxy
178 1.115158 2 Br fxxz 94 -1.031075 1 Gd fxxz
137 -0.694819 2 Br py 162 -0.682868 2 Br dxz
58 -0.652257 1 Gd dxz 27 0.586497 1 Gd py
Vector 96 Occ=0.000000D+00 E= 9.132387D-01
MO Center= 1.3D+00, -2.5D-09, 2.6D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.006992 2 Br px 160 -5.968654 2 Br dxx
179 -5.994502 2 Br fxyy 181 -5.994502 2 Br fxzz
130 5.814354 2 Br px 26 4.822709 1 Gd px
123 3.388210 2 Br s 176 -3.321101 2 Br fxxx
127 3.071669 2 Br px 56 2.976387 1 Gd dxx
Vector 97 Occ=0.000000D+00 E= 1.044978D+00
MO Center= 3.8D-01, 3.2D-10, 1.0D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.550008 2 Br px 123 -4.787508 2 Br s
26 4.390027 1 Gd px 8 -4.189491 1 Gd s
92 3.719640 1 Gd fxxx 56 3.700651 1 Gd dxx
23 -3.218433 1 Gd px 53 3.215295 1 Gd dyy
55 3.215295 1 Gd dzz 9 2.944117 1 Gd s
Vector 98 Occ=0.000000D+00 E= 1.451988D+00
MO Center= -3.4D-01, 5.9D-08, 5.1D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.923058 1 Gd s 50 -6.918654 1 Gd dxx
9 -6.848022 1 Gd s 114 5.932110 1 Gd gyyzz
122 -5.447375 2 Br s 53 -5.358977 1 Gd dyy
55 -5.358977 1 Gd dzz 105 4.599235 1 Gd gxxyy
107 4.599234 1 Gd gxxzz 102 4.540254 1 Gd gxxxx
Vector 99 Occ=0.000000D+00 E= 1.458038D+00
MO Center= -9.5D-01, -1.3D-09, -2.5D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 100 Occ=0.000000D+00 E= 1.458038D+00
MO Center= -9.5D-01, -1.3D-09, -2.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.478662 1 Gd gyyzz 112 -0.718593 1 Gd gyyyy
116 -0.718593 1 Gd gzzzz 8 0.070218 1 Gd s
7 0.063898 1 Gd s 50 -0.052881 1 Gd dxx
122 -0.050894 2 Br s 9 -0.048725 1 Gd s
53 -0.038109 1 Gd dyy 55 -0.038109 1 Gd dzz
Vector 101 Occ=0.000000D+00 E= 1.461200D+00
MO Center= -9.3D-01, -3.4D-09, 2.4D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.895263 1 Gd gxyyz 110 -3.887579 1 Gd gxyzz
111 -1.631768 1 Gd gxzzz 108 1.295870 1 Gd gxyyy
173 -0.178505 2 Br fyyz 174 0.141760 2 Br fyzz
175 0.059502 2 Br fzzz 172 -0.047253 2 Br fyyy
Vector 102 Occ=0.000000D+00 E= 1.461200D+00
MO Center= -9.3D-01, -3.5D-09, 2.4D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.895263 1 Gd gxyzz 109 3.887579 1 Gd gxyyz
108 -1.631767 1 Gd gxyyy 111 -1.295870 1 Gd gxzzz
174 -0.178505 2 Br fyzz 173 -0.141760 2 Br fyyz
172 0.059502 2 Br fyyy 175 0.047253 2 Br fzzz
Vector 103 Occ=0.000000D+00 E= 1.483439D+00
MO Center= -7.2D-01, -2.4D-09, 9.7D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.438339 1 Gd gxxyz 113 -1.146675 1 Gd gyyyz
115 -1.146675 1 Gd gyzzz 170 0.808913 2 Br fxyz
152 -0.366156 2 Br dyz 158 0.312368 2 Br dyz
164 -0.217032 2 Br dyz 180 0.215687 2 Br fxyz
96 0.153211 1 Gd fxyz 54 0.126514 1 Gd dyz
Vector 104 Occ=0.000000D+00 E= 1.483439D+00
MO Center= -7.2D-01, -2.2D-09, 6.7D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.219177 1 Gd gxxyy 107 -3.219181 1 Gd gxxzz
112 -0.573328 1 Gd gyyyy 116 0.573327 1 Gd gzzzz
169 0.404457 2 Br fxyy 171 -0.404457 2 Br fxzz
151 -0.183078 2 Br dyy 153 0.183078 2 Br dzz
157 0.156184 2 Br dyy 159 -0.156184 2 Br dzz
Vector 105 Occ=0.000000D+00 E= 1.526371D+00
MO Center= -9.8D-01, 3.1D-07, 2.9D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.546699 1 Gd s 9 -10.684945 1 Gd s
105 8.907425 1 Gd gxxyy 107 8.907424 1 Gd gxxzz
53 -7.644588 1 Gd dyy 55 -7.644588 1 Gd dzz
114 7.486820 1 Gd gyyzz 50 -6.368513 1 Gd dxx
59 3.767401 1 Gd dyy 61 3.767401 1 Gd dzz
Vector 106 Occ=0.000000D+00 E= 1.528213D+00
MO Center= -2.6D-01, -6.3D-08, -2.1D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.359460 1 Gd gxxxz 132 2.250862 2 Br pz
178 -1.878957 2 Br fxxz 25 1.737010 1 Gd pz
22 1.697607 1 Gd pz 109 -1.493323 1 Gd gxyyz
111 -1.493319 1 Gd gxzzz 89 -1.249713 1 Gd fyyz
91 -1.249713 1 Gd fzzz 129 1.246489 2 Br pz
Vector 107 Occ=0.000000D+00 E= 1.528213D+00
MO Center= -2.6D-01, -1.2D-07, 3.6D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.359460 1 Gd gxxxy 131 2.250862 2 Br py
177 -1.878957 2 Br fxxy 24 1.737009 1 Gd py
21 1.697607 1 Gd py 108 -1.493320 1 Gd gxyyy
110 -1.493323 1 Gd gxyzz 88 -1.249713 1 Gd fyyy
90 -1.249713 1 Gd fyzz 128 1.246489 2 Br py
Vector 108 Occ=0.000000D+00 E= 1.640255D+00
MO Center= -4.4D-01, 1.1D-08, 8.8D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.096778 1 Gd px 20 8.823908 1 Gd px
82 -6.595223 1 Gd fxxx 85 -6.605474 1 Gd fxyy
87 -6.605474 1 Gd fxzz 92 -5.689770 1 Gd fxxx
95 -5.165450 1 Gd fxyy 97 -5.165450 1 Gd fxzz
17 -4.884718 1 Gd px 9 3.073878 1 Gd s
Vector 109 Occ=0.000000D+00 E= 1.667157D+00
MO Center= -9.0D-01, -5.6D-08, -1.9D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.783003 1 Gd pz 22 10.520789 1 Gd pz
84 -7.852534 1 Gd fxxz 89 -7.786536 1 Gd fyyz
91 -7.786537 1 Gd fzzz 94 -6.331536 1 Gd fxxz
99 -6.244174 1 Gd fyyz 101 -6.244173 1 Gd fzzz
19 -5.783499 1 Gd pz 24 4.187185 1 Gd py
Vector 110 Occ=0.000000D+00 E= 1.667157D+00
MO Center= -9.0D-01, -1.1D-07, 3.5D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 12.783003 1 Gd py 21 10.520789 1 Gd py
83 -7.852534 1 Gd fxxy 88 -7.786537 1 Gd fyyy
90 -7.786536 1 Gd fyzz 93 -6.331536 1 Gd fxxy
98 -6.244173 1 Gd fyyy 100 -6.244174 1 Gd fyzz
18 -5.783499 1 Gd py 25 -4.187185 1 Gd pz
Vector 111 Occ=0.000000D+00 E= 1.730675D+00
MO Center= 6.8D-02, 2.6D-09, 6.0D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.750494 1 Gd dxz 156 1.534557 2 Br dxz
150 -1.521126 2 Br dxz 109 -1.174042 1 Gd gxyyz
111 -1.174037 1 Gd gxzzz 58 0.803146 1 Gd dxz
178 -0.801852 2 Br fxxz 168 0.767157 2 Br fxxz
25 -0.736093 1 Gd pz 94 0.725255 1 Gd fxxz
Vector 112 Occ=0.000000D+00 E= 1.730675D+00
MO Center= 6.8D-02, -6.3D-10, -1.3D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.750494 1 Gd dxy 155 1.534557 2 Br dxy
149 -1.521126 2 Br dxy 108 -1.174037 1 Gd gxyyy
110 -1.174042 1 Gd gxyzz 57 0.803146 1 Gd dxy
177 -0.801852 2 Br fxxy 167 0.767157 2 Br fxxy
24 -0.736094 1 Gd py 93 0.725255 1 Gd fxxy
Vector 113 Occ=0.000000D+00 E= 1.742773D+00
MO Center= 8.8D-01, 4.4D-10, -2.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.123457 2 Br dyy 153 -1.123457 2 Br dzz
157 -1.088768 2 Br dyy 159 1.088767 2 Br dzz
47 0.820008 1 Gd dyy 49 -0.820008 1 Gd dzz
53 -0.640140 1 Gd dyy 55 0.640140 1 Gd dzz
105 0.497676 1 Gd gxxyy 107 -0.497676 1 Gd gxxzz
Vector 114 Occ=0.000000D+00 E= 1.742773D+00
MO Center= 8.8D-01, 1.6D-10, -2.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.246918 2 Br dyz 158 -2.177539 2 Br dyz
48 1.640015 1 Gd dyz 54 -1.280292 1 Gd dyz
106 0.995364 1 Gd gxxyz 164 0.824882 2 Br dyz
146 -0.659593 2 Br dyz 60 0.398351 1 Gd dyz
42 -0.393129 1 Gd dyz 36 -0.378712 1 Gd dyz
Vector 115 Occ=0.000000D+00 E= 1.767225D+00
MO Center= 1.7D+00, -6.9D-09, -9.1D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 66.634070 2 Br s 121 -21.069229 2 Br s
154 -19.891884 2 Br dxx 157 -19.755076 2 Br dyy
159 -19.755076 2 Br dzz 123 16.089000 2 Br s
160 -11.871041 2 Br dxx 163 -11.078145 2 Br dyy
165 -11.078145 2 Br dzz 130 -5.405762 2 Br px
Vector 116 Occ=0.000000D+00 E= 1.783058D+00
MO Center= -1.2D-01, -1.1D-10, -3.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.965685 1 Gd dyy 49 -0.965685 1 Gd dzz
105 -0.821904 1 Gd gxxyy 107 0.821904 1 Gd gxxzz
157 0.772736 2 Br dyy 159 -0.772741 2 Br dzz
151 -0.763445 2 Br dyy 153 0.763444 2 Br dzz
112 -0.590516 1 Gd gyyyy 116 0.590516 1 Gd gzzzz
Vector 117 Occ=0.000000D+00 E= 1.783058D+00
MO Center= -1.2D-01, -7.0D-10, -2.3D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.931379 1 Gd dyz 106 -1.643792 1 Gd gxxyz
158 1.545472 2 Br dyz 152 -1.526884 2 Br dyz
113 -1.181020 1 Gd gyyyz 115 -1.181020 1 Gd gyzzz
164 -0.727206 2 Br dyz 60 0.711216 1 Gd dyz
36 -0.583915 1 Gd dyz 42 -0.470305 1 Gd dyz
Vector 118 Occ=0.000000D+00 E= 1.798397D+00
MO Center= 1.8D+00, -7.3D-09, 5.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.433171 2 Br fyzz 184 -2.295676 2 Br fyzz
172 -1.144392 2 Br fyyy 182 0.765225 2 Br fyyy
110 0.549391 1 Gd gxyzz 108 -0.183129 1 Gd gxyyy
173 -0.165146 2 Br fyyz 183 0.110429 2 Br fyyz
90 0.101360 1 Gd fyzz 175 0.055049 2 Br fzzz
Vector 119 Occ=0.000000D+00 E= 1.798397D+00
MO Center= 1.8D+00, -7.3D-09, 5.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.433171 2 Br fyyz 183 -2.295676 2 Br fyyz
175 -1.144392 2 Br fzzz 185 0.765225 2 Br fzzz
109 0.549391 1 Gd gxyyz 111 -0.183129 1 Gd gxzzz
174 0.165146 2 Br fyzz 184 -0.110429 2 Br fyzz
89 0.101360 1 Gd fyyz 172 -0.055049 2 Br fyyy
Vector 120 Occ=0.000000D+00 E= 1.826621D+00
MO Center= 1.7D+00, -4.4D-10, 6.4D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.597151 2 Br fxyz 180 -4.021738 2 Br fxyz
106 -1.355456 1 Gd gxxyz 86 -0.531944 1 Gd fxyz
113 0.305334 1 Gd gyyyz 115 0.305334 1 Gd gyzzz
66 0.251245 1 Gd fxyz 96 -0.246738 1 Gd fxyz
54 -0.187987 1 Gd dyz 48 0.156666 1 Gd dyz
Vector 121 Occ=0.000000D+00 E= 1.826621D+00
MO Center= 1.7D+00, -4.0D-10, 5.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.798576 2 Br fxyy 171 -2.798576 2 Br fxzz
179 -2.010870 2 Br fxyy 181 2.010869 2 Br fxzz
105 -0.677732 1 Gd gxxyy 107 0.677732 1 Gd gxxzz
85 -0.265971 1 Gd fxyy 87 0.265971 1 Gd fxzz
112 0.152664 1 Gd gyyyy 116 -0.152664 1 Gd gzzzz
Vector 122 Occ=0.000000D+00 E= 1.856762D+00
MO Center= 5.0D-01, -7.3D-09, -9.4D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.862497 2 Br s 154 -9.175306 2 Br dxx
121 -8.718805 2 Br s 123 8.017647 2 Br s
23 7.719336 1 Gd px 157 -7.526438 2 Br dyy
159 -7.526438 2 Br dzz 20 7.049361 1 Gd px
82 -5.283897 1 Gd fxxx 163 -5.282086 2 Br dyy
Vector 123 Occ=0.000000D+00 E= 1.903476D+00
MO Center= 1.7D+00, -5.1D-09, 1.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.761466 2 Br fxxy 167 2.517810 2 Br fxxy
131 1.842109 2 Br py 155 -1.622761 2 Br dxy
103 -1.587806 1 Gd gxxxy 161 1.375454 2 Br dxy
149 1.362669 2 Br dxy 172 -1.256870 2 Br fyyy
174 -1.256871 2 Br fyzz 21 1.067936 1 Gd py
Vector 124 Occ=0.000000D+00 E= 1.903476D+00
MO Center= 1.7D+00, -1.3D-09, -4.9D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.761466 2 Br fxxz 168 2.517810 2 Br fxxz
132 1.842109 2 Br pz 156 -1.622761 2 Br dxz
104 -1.587806 1 Gd gxxxz 162 1.375454 2 Br dxz
150 1.362670 2 Br dxz 173 -1.256871 2 Br fyyz
175 -1.256870 2 Br fzzz 22 1.067936 1 Gd pz
Vector 125 Occ=0.000000D+00 E= 1.945918D+00
MO Center= 4.1D-01, 6.9D-10, 3.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 4.063724 1 Gd gxxxz 52 -3.584197 1 Gd dxz
109 2.731751 1 Gd gxyyz 111 2.731751 1 Gd gxzzz
168 2.343642 2 Br fxxz 178 -1.679453 2 Br fxxz
103 1.452952 1 Gd gxxxy 156 1.434928 2 Br dxz
150 -1.326971 2 Br dxz 25 -1.309323 1 Gd pz
Vector 126 Occ=0.000000D+00 E= 1.945918D+00
MO Center= 4.1D-01, -2.7D-09, 7.5D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.063725 1 Gd gxxxy 51 -3.584197 1 Gd dxy
108 2.731751 1 Gd gxyyy 110 2.731751 1 Gd gxyzz
167 2.343642 2 Br fxxy 177 -1.679453 2 Br fxxy
104 -1.452952 1 Gd gxxxz 155 1.434928 2 Br dxy
149 -1.326971 2 Br dxy 24 -1.309323 1 Gd py
Vector 127 Occ=0.000000D+00 E= 2.043574D+00
MO Center= 1.5D+00, -1.6D-09, 2.6D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.017621 2 Br s 136 -6.713168 2 Br px
130 -6.331347 2 Br px 179 5.524849 2 Br fxyy
181 5.524849 2 Br fxzz 121 -5.126982 2 Br s
157 -4.876091 2 Br dyy 159 -4.876091 2 Br dzz
123 4.693079 2 Br s 154 -4.707618 2 Br dxx
Vector 128 Occ=0.000000D+00 E= 2.122543D+00
MO Center= 1.8D+00, -5.5D-10, 1.3D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.971284 2 Br py 128 14.884316 2 Br py
134 -8.729653 2 Br py 182 -8.441377 2 Br fyyy
184 -8.441377 2 Br fyzz 177 -8.391824 2 Br fxxy
167 -7.434168 2 Br fxxy 172 -7.260605 2 Br fyyy
174 -7.260604 2 Br fyzz 132 -4.981937 2 Br pz
Vector 129 Occ=0.000000D+00 E= 2.122543D+00
MO Center= 1.8D+00, -4.0D-10, -1.6D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.971284 2 Br pz 129 14.884316 2 Br pz
135 -8.729653 2 Br pz 183 -8.441377 2 Br fyyz
185 -8.441377 2 Br fzzz 178 -8.391824 2 Br fxxz
168 -7.434168 2 Br fxxz 173 -7.260604 2 Br fyyz
175 -7.260605 2 Br fzzz 131 4.981937 2 Br py
Vector 130 Occ=0.000000D+00 E= 2.238232D+00
MO Center= -9.5D-01, -1.0D-09, 1.0D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.676364 1 Gd fyzz 89 -1.676101 1 Gd fyyz
100 -1.393886 1 Gd fyzz 88 -0.892108 1 Gd fyyy
70 -0.876595 1 Gd fyzz 99 0.872936 1 Gd fyyz
80 -0.606837 1 Gd fyzz 91 0.558692 1 Gd fzzz
69 0.548977 1 Gd fyyz 98 0.464630 1 Gd fyyy
Vector 131 Occ=0.000000D+00 E= 2.238232D+00
MO Center= -9.5D-01, -1.1D-09, 1.0D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.676364 1 Gd fyyz 90 1.676101 1 Gd fyzz
99 -1.393886 1 Gd fyyz 91 -0.892108 1 Gd fzzz
69 -0.876595 1 Gd fyyz 100 -0.872936 1 Gd fyzz
79 -0.606837 1 Gd fyyz 88 -0.558692 1 Gd fyyy
70 -0.548977 1 Gd fyzz 101 0.464630 1 Gd fzzz
Vector 132 Occ=0.000000D+00 E= 2.280532D+00
MO Center= -9.0D-01, -9.6D-10, 1.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.172637 1 Gd fxyz 96 -2.924664 1 Gd fxyz
66 -1.665797 1 Gd fxyz 76 -1.146405 1 Gd fxyz
180 -1.122260 2 Br fxyz 170 0.907603 2 Br fxyz
54 -0.417922 1 Gd dyz 113 0.373961 1 Gd gyyyz
115 0.373961 1 Gd gyzzz 164 0.164320 2 Br dyz
Vector 133 Occ=0.000000D+00 E= 2.280534D+00
MO Center= -9.0D-01, -8.5D-10, 8.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.586319 1 Gd fxyy 87 -2.586320 1 Gd fxzz
95 -1.462331 1 Gd fxyy 97 1.462331 1 Gd fxzz
65 -0.832899 1 Gd fxyy 67 0.832899 1 Gd fxzz
75 -0.573205 1 Gd fxyy 77 0.573205 1 Gd fxzz
179 -0.561129 2 Br fxyy 181 0.561129 2 Br fxzz
Vector 134 Occ=0.000000D+00 E= 2.335218D+00
MO Center= 1.1D+00, -7.5D-10, 3.5D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 34.426041 2 Br s 130 22.684584 2 Br px
127 13.027464 2 Br px 121 -11.049764 2 Br s
157 -10.378145 2 Br dyy 159 -10.378145 2 Br dzz
154 -9.450901 2 Br dxx 123 8.430990 2 Br s
176 -8.457250 2 Br fxxx 179 -8.324532 2 Br fxyy
Vector 135 Occ=0.000000D+00 E= 2.341710D+00
MO Center= 2.9D-02, -2.8D-09, -3.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.458532 2 Br s 114 6.292154 1 Gd gyyzz
53 -5.455044 1 Gd dyy 55 -5.455044 1 Gd dzz
8 4.624190 1 Gd s 102 -3.852588 1 Gd gxxxx
157 -3.653649 2 Br dyy 159 -3.653649 2 Br dzz
121 -3.510648 2 Br s 50 3.231889 1 Gd dxx
Vector 136 Occ=0.000000D+00 E= 2.426162D+00
MO Center= -9.0D-01, 2.7D-10, 1.5D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.996375 1 Gd fxxz 94 -2.750687 1 Gd fxxz
52 2.403461 1 Gd dxz 104 -2.235887 1 Gd gxxxz
109 -1.061061 1 Gd gxyyz 111 -1.061062 1 Gd gxzzz
178 1.034944 2 Br fxxz 89 -1.017112 1 Gd fyyz
91 -1.017098 1 Gd fzzz 83 0.997951 1 Gd fxxy
Vector 137 Occ=0.000000D+00 E= 2.426162D+00
MO Center= -9.0D-01, -2.8D-09, 8.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.996375 1 Gd fxxy 93 -2.750686 1 Gd fxxy
51 2.403461 1 Gd dxy 103 -2.235887 1 Gd gxxxy
108 -1.061062 1 Gd gxyyy 110 -1.061061 1 Gd gxyzz
177 1.034944 2 Br fxxy 88 -1.017098 1 Gd fyyy
90 -1.017112 1 Gd fyzz 84 -0.997951 1 Gd fxxz
Vector 138 Occ=0.000000D+00 E= 2.663196D+00
MO Center= -5.2D-01, -8.5D-10, 4.8D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.387509 2 Br px 127 7.068661 2 Br px
114 -5.395124 1 Gd gyyzz 53 5.300696 1 Gd dyy
55 5.300696 1 Gd dzz 136 5.158247 2 Br px
133 -4.161219 2 Br px 179 -4.043989 2 Br fxyy
181 -4.043989 2 Br fxzz 169 -4.008992 2 Br fxyy
Vector 139 Occ=0.000000D+00 E= 3.564834D+00
MO Center= -9.8D-01, -2.4D-08, -3.2D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.712112 1 Gd gyyzz 105 16.344931 1 Gd gxxyy
107 16.344932 1 Gd gxxzz 53 -12.877421 1 Gd dyy
55 -12.877422 1 Gd dzz 112 9.355871 1 Gd gyyyy
116 9.355872 1 Gd gzzzz 50 -9.143562 1 Gd dxx
6 8.279519 1 Gd s 9 -7.522279 1 Gd s
Vector 140 Occ=0.000000D+00 E= 3.805577D+00
MO Center= -9.7D-01, 3.6D-09, -1.8D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.426471 1 Gd dyz 106 -39.219225 1 Gd gxxyz
113 -39.200367 1 Gd gyyyz 115 -39.200367 1 Gd gyzzz
48 -16.878986 1 Gd dyz 42 3.273653 1 Gd dyz
60 -2.458822 1 Gd dyz 164 0.295902 2 Br dyz
36 -0.265377 1 Gd dyz 158 -0.232072 2 Br dyz
Vector 141 Occ=0.000000D+00 E= 3.805585D+00
MO Center= -9.7D-01, 3.0D-09, -8.7D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.213231 1 Gd dyy 55 -31.213230 1 Gd dzz
105 -19.609608 1 Gd gxxyy 107 19.609607 1 Gd gxxzz
112 -19.600181 1 Gd gyyyy 116 19.600180 1 Gd gzzzz
47 -8.439491 1 Gd dyy 49 8.439491 1 Gd dzz
41 1.636825 1 Gd dyy 43 -1.636825 1 Gd dzz
Vector 142 Occ=0.000000D+00 E= 4.165650D+00
MO Center= 1.9D-01, 1.2D-10, 2.0D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 43.265440 1 Gd dxz 109 -27.257722 1 Gd gxyyz
111 -27.257721 1 Gd gxzzz 104 -26.778669 1 Gd gxxxz
132 -23.012108 2 Br pz 51 18.842433 1 Gd dxy
129 -12.283447 2 Br pz 108 -11.870948 1 Gd gxyyy
110 -11.870948 1 Gd gxyzz 46 -11.711526 1 Gd dxz
Vector 143 Occ=0.000000D+00 E= 4.165650D+00
MO Center= 1.9D-01, 1.2D-08, -5.4D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.265436 1 Gd dxy 108 -27.257718 1 Gd gxyyy
110 -27.257720 1 Gd gxyzz 103 -26.778667 1 Gd gxxxy
131 -23.012110 2 Br py 52 -18.842432 1 Gd dxz
128 -12.283449 2 Br py 109 11.870948 1 Gd gxyyz
111 11.870947 1 Gd gxzzz 45 -11.711525 1 Gd dxy
Vector 144 Occ=0.000000D+00 E= 4.216664D+00
MO Center= 1.3D+00, 2.6D-08, 2.2D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.723374 2 Br px 50 -8.621662 1 Gd dxx
119 6.239995 2 Br s 127 5.728793 2 Br px
102 5.592756 1 Gd gxxxx 114 -5.039459 1 Gd gyyzz
121 -4.853813 2 Br s 123 -4.822329 2 Br s
120 4.726645 2 Br s 20 -4.502631 1 Gd px
Vector 145 Occ=0.000000D+00 E= 4.243615D+00
MO Center= -3.5D-01, -4.5D-09, -6.9D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.912587 1 Gd pz 52 25.470763 1 Gd dxz
132 21.084676 2 Br pz 84 -16.156989 1 Gd fxxz
89 -16.128951 1 Gd fyyz 91 -16.128951 1 Gd fzzz
109 -15.928414 1 Gd gxyyz 111 -15.928415 1 Gd gxzzz
104 -15.846258 1 Gd gxxxz 21 13.345192 1 Gd py
Vector 146 Occ=0.000000D+00 E= 4.243615D+00
MO Center= -3.5D-01, -1.6D-08, 6.3D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.912585 1 Gd py 51 25.470770 1 Gd dxy
131 21.084676 2 Br py 83 -16.156988 1 Gd fxxy
88 -16.128950 1 Gd fyyy 90 -16.128950 1 Gd fyzz
108 -15.928419 1 Gd gxyyy 110 -15.928418 1 Gd gxyzz
103 -15.846262 1 Gd gxxxy 22 -13.345191 1 Gd pz
Vector 147 Occ=0.000000D+00 E= 4.311376D+00
MO Center= -1.0D+00, 2.2D-08, -2.1D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 48.644762 1 Gd px 82 -24.726174 1 Gd fxxx
85 -24.678711 1 Gd fxyy 87 -24.678711 1 Gd fxzz
17 -16.208934 1 Gd px 23 8.079414 1 Gd px
50 5.384270 1 Gd dxx 95 -4.223805 1 Gd fxyy
97 -4.223805 1 Gd fxzz 130 4.028383 2 Br px
Vector 148 Occ=0.000000D+00 E= 4.340202D+00
MO Center= 2.6D-02, 3.6D-09, 1.8D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -33.701668 1 Gd dxz 22 33.434692 1 Gd pz
109 21.142531 1 Gd gxyyz 111 21.142528 1 Gd gxzzz
104 20.861345 1 Gd gxxxz 132 -19.061186 2 Br pz
89 -17.165562 1 Gd fyyz 91 -17.165562 1 Gd fzzz
84 -17.069501 1 Gd fxxz 19 -11.243168 1 Gd pz
Vector 149 Occ=0.000000D+00 E= 4.340202D+00
MO Center= 2.6D-02, -3.6D-08, 1.2D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -33.701668 1 Gd dxy 21 33.434694 1 Gd py
108 21.142528 1 Gd gxyyy 110 21.142531 1 Gd gxyzz
103 20.861344 1 Gd gxxxy 131 -19.061184 2 Br py
88 -17.165563 1 Gd fyyy 90 -17.165563 1 Gd fyzz
83 -17.069502 1 Gd fxxy 18 -11.243169 1 Gd py
Vector 150 Occ=0.000000D+00 E= 4.451406D+00
MO Center= 1.9D+00, 1.3D-10, 1.7D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 44.582707 2 Br px 127 24.020769 2 Br px
166 -15.720646 2 Br fxxx 169 -15.682737 2 Br fxyy
171 -15.682737 2 Br fxzz 179 -12.263144 2 Br fxyy
181 -12.263144 2 Br fxzz 176 -11.722960 2 Br fxxx
133 -10.957812 2 Br px 122 10.681330 2 Br s
Vector 151 Occ=0.000000D+00 E= 5.167038D+00
MO Center= -6.3D-01, -1.4D-09, -7.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 38.569437 1 Gd dxx 102 -22.552799 1 Gd gxxxx
114 17.650736 1 Gd gyyzz 105 -14.476830 1 Gd gxxyy
107 -14.476830 1 Gd gxxzz 53 -12.719480 1 Gd dyy
55 -12.719480 1 Gd dzz 20 -10.533363 1 Gd px
122 -9.002114 2 Br s 112 8.825373 1 Gd gyyyy
Vector 152 Occ=0.000000D+00 E= 6.390313D+00
MO Center= -9.5D-01, 1.6D-09, 1.5D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.448552 1 Gd s 105 -6.534907 1 Gd gxxyy
107 -6.534907 1 Gd gxxzz 114 -5.943594 1 Gd gyyzz
6 -4.994225 1 Gd s 50 4.130377 1 Gd dxx
102 -3.534279 1 Gd gxxxx 44 -3.249478 1 Gd dxx
53 3.204838 1 Gd dyy 55 3.204838 1 Gd dzz
Vector 153 Occ=0.000000D+00 E= 7.169888D+00
MO Center= -9.5D-01, 2.5D-10, -9.3D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.562789 1 Gd fyzz 90 -2.434712 1 Gd fyzz
70 -1.991708 1 Gd fyzz 79 1.232213 1 Gd fyyz
78 -1.187625 1 Gd fyyy 89 -0.842061 1 Gd fyyz
88 0.811565 1 Gd fyyy 100 0.777498 1 Gd fyzz
69 -0.688845 1 Gd fyyz 68 0.663916 1 Gd fyyy
Vector 154 Occ=0.000000D+00 E= 7.169888D+00
MO Center= -9.5D-01, 2.3D-10, -8.2D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.562789 1 Gd fyyz 89 -2.434712 1 Gd fyyz
69 -1.991708 1 Gd fyyz 80 -1.232213 1 Gd fyzz
81 -1.187626 1 Gd fzzz 90 0.842061 1 Gd fyzz
91 0.811565 1 Gd fzzz 99 0.777498 1 Gd fyyz
70 0.688845 1 Gd fyzz 71 0.663916 1 Gd fzzz
Vector 155 Occ=0.000000D+00 E= 7.192347D+00
MO Center= -9.5D-01, -7.6D-11, -3.4D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.173503 1 Gd fxyz 86 -4.264796 1 Gd fxyz
66 -3.438631 1 Gd fxyz 96 1.432563 1 Gd fxyz
180 0.269416 2 Br fxyz 170 -0.138226 2 Br fxyz
106 0.109185 1 Gd gxxyz 54 -0.072683 1 Gd dyz
42 0.070528 1 Gd dyz 164 -0.068954 2 Br dyz
Vector 156 Occ=0.000000D+00 E= 7.192354D+00
MO Center= -9.5D-01, -9.4D-11, -4.3D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.086750 1 Gd fxyy 77 -3.086750 1 Gd fxzz
85 -2.132396 1 Gd fxyy 87 2.132397 1 Gd fxzz
65 -1.719317 1 Gd fxyy 67 1.719317 1 Gd fxzz
95 0.716281 1 Gd fxyy 97 -0.716281 1 Gd fxzz
179 0.134708 2 Br fxyy 181 -0.134708 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.277297D+00
MO Center= -9.8D-01, -3.2D-10, -1.3D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.790832 1 Gd fxxz 84 -2.738461 1 Gd fxxz
64 -2.081703 1 Gd fxxz 94 1.238174 1 Gd fxxz
73 1.105322 1 Gd fxxy 79 -0.954823 1 Gd fyyz
81 -0.954726 1 Gd fzzz 83 -0.798474 1 Gd fxxy
89 0.703153 1 Gd fyyz 91 0.703087 1 Gd fzzz
Vector 158 Occ=0.000000D+00 E= 7.277297D+00
MO Center= -9.8D-01, -7.3D-10, 1.5D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.790832 1 Gd fxxy 83 -2.738461 1 Gd fxxy
63 -2.081703 1 Gd fxxy 93 1.238174 1 Gd fxxy
74 -1.105322 1 Gd fxxz 78 -0.954726 1 Gd fyyy
80 -0.954823 1 Gd fyzz 84 0.798474 1 Gd fxxz
88 0.703087 1 Gd fyyy 90 0.703153 1 Gd fyzz
Vector 159 Occ=0.000000D+00 E= 7.364646D+00
MO Center= -1.0D+00, -9.7D-10, -1.3D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.435149 1 Gd fxyy 77 2.435149 1 Gd fxzz
85 -2.029733 1 Gd fxyy 87 -2.029733 1 Gd fxzz
72 -1.607884 1 Gd fxxx 26 -1.336621 1 Gd px
65 -1.307938 1 Gd fxyy 67 -1.307938 1 Gd fxzz
136 -1.288248 2 Br px 122 1.263024 2 Br s
Vector 160 Occ=0.000000D+00 E= 7.692805D+00
MO Center= -9.6D-01, -4.5D-10, 1.1D-09, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 14.842839 1 Gd dyz 106 -8.540523 1 Gd gxxyz
113 -8.525480 1 Gd gyyyz 115 -8.525480 1 Gd gyzzz
48 -7.314562 1 Gd dyz 42 5.554469 1 Gd dyz
36 -2.525071 1 Gd dyz 60 -0.906954 1 Gd dyz
164 0.122560 2 Br dyz 76 -0.109201 1 Gd fxyz
Vector 161 Occ=0.000000D+00 E= 7.692805D+00
MO Center= -9.6D-01, -5.0D-10, 9.5D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.421443 1 Gd dyy 55 -7.421443 1 Gd dzz
105 -4.270276 1 Gd gxxyy 107 4.270276 1 Gd gxxzz
112 -4.262754 1 Gd gyyyy 116 4.262754 1 Gd gzzzz
47 -3.657287 1 Gd dyy 49 3.657287 1 Gd dzz
41 2.777236 1 Gd dyy 43 -2.777236 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 7.913440D+00
MO Center= -9.3D-01, 7.6D-09, 2.1D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 20.926226 1 Gd dxz 109 -12.377233 1 Gd gxyyz
111 -12.377233 1 Gd gxzzz 104 -12.145532 1 Gd gxxxz
46 -8.833110 1 Gd dxz 51 8.087102 1 Gd dxy
40 5.617935 1 Gd dxz 108 -4.783277 1 Gd gxyyy
110 -4.783278 1 Gd gxyzz 103 -4.693735 1 Gd gxxxy
Vector 163 Occ=0.000000D+00 E= 7.913440D+00
MO Center= -9.3D-01, 8.5D-09, -2.8D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.926226 1 Gd dxy 108 -12.377233 1 Gd gxyyy
110 -12.377233 1 Gd gxyzz 103 -12.145532 1 Gd gxxxy
45 -8.833110 1 Gd dxy 52 -8.087102 1 Gd dxz
39 5.617935 1 Gd dxy 109 4.783278 1 Gd gxyyz
111 4.783277 1 Gd gxzzz 104 4.693735 1 Gd gxxxz
Vector 164 Occ=0.000000D+00 E= 8.027646D+00
MO Center= -9.6D-01, 3.8D-08, 3.5D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.130119 1 Gd s 8 -23.289663 1 Gd s
114 16.195987 1 Gd gyyzz 105 14.798129 1 Gd gxxyy
107 14.798129 1 Gd gxxzz 47 9.988577 1 Gd dyy
49 9.988577 1 Gd dzz 44 9.005081 1 Gd dxx
53 -8.397591 1 Gd dyy 55 -8.397591 1 Gd dzz
Vector 165 Occ=0.000000D+00 E= 9.012758D+00
MO Center= 6.9D-01, -1.2D-09, -1.1D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 34.559967 2 Br s 122 32.921510 2 Br s
119 26.740306 2 Br s 50 -18.384857 1 Gd dxx
121 -15.895444 2 Br s 157 -14.355684 2 Br dyy
159 -14.355684 2 Br dzz 154 -13.540833 2 Br dxx
102 10.387504 1 Gd gxxxx 148 -10.201575 2 Br dxx
Vector 166 Occ=0.000000D+00 E= 9.596862D+00
MO Center= -7.6D-01, -2.8D-09, -3.1D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 126.258399 1 Gd px 82 -50.421425 1 Gd fxxx
85 -50.092230 1 Gd fxyy 87 -50.092230 1 Gd fxzz
17 -44.826747 1 Gd px 120 18.792184 2 Br s
23 -16.860921 1 Gd px 119 14.743777 2 Br s
50 14.101201 1 Gd dxx 122 14.027854 2 Br s
Vector 167 Occ=0.000000D+00 E= 9.683892D+00
MO Center= -9.5D-01, -1.8D-08, -4.7D-08, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 144.936678 1 Gd pz 84 -58.402946 1 Gd fxxz
89 -58.423870 1 Gd fyyz 91 -58.423871 1 Gd fzzz
21 53.904600 1 Gd py 19 -51.880720 1 Gd pz
83 -21.721123 1 Gd fxxy 88 -21.728906 1 Gd fyyy
90 -21.728905 1 Gd fyzz 18 -19.295388 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.683892D+00
MO Center= -9.5D-01, -2.4D-08, 9.3D-09, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 144.936678 1 Gd py 83 -58.402946 1 Gd fxxy
88 -58.423871 1 Gd fyyy 90 -58.423870 1 Gd fyzz
22 -53.904600 1 Gd pz 18 -51.880720 1 Gd py
84 21.721123 1 Gd fxxz 89 21.728905 1 Gd fyyz
91 21.728906 1 Gd fzzz 19 19.295388 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 9.995428D+00
MO Center= 8.9D-02, 2.6D-09, 2.9D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 90.895769 1 Gd px 85 -38.332283 1 Gd fxyy
87 -38.332283 1 Gd fxzz 82 -37.609178 1 Gd fxxx
17 -33.360025 1 Gd px 50 -27.004623 1 Gd dxx
120 -26.270184 2 Br s 119 -20.672102 2 Br s
122 -17.391110 2 Br s 102 15.129554 1 Gd gxxxx
Vector 170 Occ=0.000000D+00 E= 1.777306D+01
MO Center= -9.7D-01, 5.3D-08, 5.1D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.871679 1 Gd s 5 -26.836235 1 Gd s
8 -21.436659 1 Gd s 38 -13.232250 1 Gd dxx
41 -12.992924 1 Gd dyy 43 -12.992924 1 Gd dzz
105 12.285314 1 Gd gxxyy 107 12.285314 1 Gd gxxzz
44 10.947432 1 Gd dxx 114 10.914266 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.925508D+01
MO Center= -9.5D-01, -2.4D-08, -6.3D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 76.729183 1 Gd pz 84 -33.305558 1 Gd fxxz
89 -33.315489 1 Gd fyyz 91 -33.315489 1 Gd fzzz
21 29.030710 1 Gd py 74 -16.277264 1 Gd fxxz
79 -16.271927 1 Gd fyyz 81 -16.271927 1 Gd fzzz
83 -12.601255 1 Gd fxxy 88 -12.605013 1 Gd fyyy
Vector 172 Occ=0.000000D+00 E= 1.925508D+01
MO Center= -9.5D-01, -3.0D-08, 1.1D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 76.729183 1 Gd py 83 -33.305558 1 Gd fxxy
88 -33.315489 1 Gd fyyy 90 -33.315489 1 Gd fyzz
22 -29.030710 1 Gd pz 73 -16.277264 1 Gd fxxy
78 -16.271927 1 Gd fyyy 80 -16.271927 1 Gd fyzz
84 12.601255 1 Gd fxxz 89 12.605012 1 Gd fyyz
Vector 173 Occ=0.000000D+00 E= 1.929285D+01
MO Center= -9.4D-01, -1.0D-09, -9.3D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 83.463762 1 Gd px 82 -36.297880 1 Gd fxxx
85 -36.357578 1 Gd fxyy 87 -36.357578 1 Gd fxzz
72 -17.458767 1 Gd fxxx 75 -17.427138 1 Gd fxyy
77 -17.427138 1 Gd fxzz 14 7.040458 1 Gd px
23 -5.985037 1 Gd px 50 -1.998481 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.752661D+01
MO Center= -9.6D-01, -7.8D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.071861 1 Gd s 32 -35.736749 1 Gd dxx
35 -35.767569 1 Gd dyy 37 -35.767569 1 Gd dzz
4 -33.731254 1 Gd s 3 20.613100 1 Gd s
38 -19.775396 1 Gd dxx 41 -19.642243 1 Gd dyy
43 -19.642243 1 Gd dzz 8 -18.128663 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.356529D+01
MO Center= -9.6D-01, 2.5D-09, -1.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 38.167790 1 Gd py 19 -16.827705 1 Gd pz
73 -15.477888 1 Gd fxxy 78 -15.474058 1 Gd fyyy
80 -15.474058 1 Gd fyzz 21 -14.816439 1 Gd py
24 9.160422 1 Gd py 74 6.824009 1 Gd fxxz
79 6.822320 1 Gd fyyz 81 6.822320 1 Gd fzzz
Vector 176 Occ=0.000000D+00 E= 5.356529D+01
MO Center= -9.6D-01, 2.8D-09, 6.5D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 38.167790 1 Gd pz 18 16.827705 1 Gd py
74 -15.477888 1 Gd fxxz 79 -15.474058 1 Gd fyyz
81 -15.474058 1 Gd fzzz 22 -14.816439 1 Gd pz
25 9.160422 1 Gd pz 73 -6.824009 1 Gd fxxy
78 -6.822320 1 Gd fyyy 80 -6.822320 1 Gd fyzz
Vector 177 Occ=0.000000D+00 E= 5.365006D+01
MO Center= -9.5D-01, 3.9D-11, 2.7D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.379201 1 Gd px 72 -17.007594 1 Gd fxxx
75 -16.989356 1 Gd fxyy 77 -16.989356 1 Gd fxzz
20 -15.086368 1 Gd px 23 10.261902 1 Gd px
62 -6.667618 1 Gd fxxx 65 -6.672357 1 Gd fxyy
67 -6.672357 1 Gd fxzz 92 -3.720522 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.755214D+01
MO Center= 1.8D+00, -5.3D-14, 1.6D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.742840 2 Br s 142 -15.985137 2 Br dxx
145 -15.982761 2 Br dyy 147 -15.982761 2 Br dzz
118 15.362854 2 Br s 121 13.290642 2 Br s
120 5.432906 2 Br s 148 -4.078497 2 Br dxx
151 -4.094968 2 Br dyy 153 -4.094968 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.091004D+02
MO Center= -9.6D-01, -3.2D-10, -3.2D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.416542 1 Gd s 4 -49.796641 1 Gd s
32 -38.089551 1 Gd dxx 35 -38.106724 1 Gd dyy
37 -38.106724 1 Gd dzz 3 37.529602 1 Gd s
2 -18.580890 1 Gd s 5 15.767128 1 Gd s
38 -15.371892 1 Gd dxx 41 -15.295693 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.293987D+02
MO Center= -9.5D-01, -7.6D-12, 6.7D-12, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 39.850410 1 Gd py 22 -35.194705 1 Gd pz
18 -30.079918 1 Gd py 19 26.565695 1 Gd pz
15 20.260984 1 Gd py 16 -17.893903 1 Gd pz
63 16.588739 1 Gd fxxy 68 16.588994 1 Gd fyyy
70 16.588994 1 Gd fyzz 64 -14.650684 1 Gd fxxz
Vector 181 Occ=0.000000D+00 E= 1.293987D+02
MO Center= -9.5D-01, -1.0D-10, -1.1D-10, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 39.850410 1 Gd pz 21 35.194705 1 Gd py
19 -30.079918 1 Gd pz 18 -26.565695 1 Gd py
16 20.260984 1 Gd pz 15 17.893903 1 Gd py
64 16.588739 1 Gd fxxz 69 16.588994 1 Gd fyyz
71 16.588994 1 Gd fzzz 63 14.650684 1 Gd fxxy
Vector 182 Occ=0.000000D+00 E= 1.294327D+02
MO Center= -9.5D-01, 2.6D-11, 2.4D-11, r^2= 3.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.874286 1 Gd px 17 -40.074491 1 Gd px
14 27.029533 1 Gd px 62 22.142120 1 Gd fxxx
65 22.143121 1 Gd fxyy 67 22.143121 1 Gd fxzz
82 -17.994546 1 Gd fxxx 85 -17.985748 1 Gd fxyy
87 -17.985748 1 Gd fxzz 23 -12.017091 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.572031D+02
MO Center= -9.5D-01, -5.1D-11, -5.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 59.920921 1 Gd s 3 33.723917 1 Gd s
4 -32.512522 1 Gd s 32 -20.519436 1 Gd dxx
35 -20.526656 1 Gd dyy 37 -20.526656 1 Gd dzz
2 -18.262821 1 Gd s 5 12.794350 1 Gd s
38 -7.310861 1 Gd dxx 41 -7.278466 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.678280D+02
MO Center= -9.5D-01, -1.8D-12, -1.8D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 33.817092 1 Gd s 3 27.827978 1 Gd s
4 -21.349746 1 Gd s 2 -18.254335 1 Gd s
32 -12.089484 1 Gd dxx 35 -12.092884 1 Gd dyy
37 -12.092884 1 Gd dzz 5 9.052415 1 Gd s
7 -4.058341 1 Gd s 38 -3.923027 1 Gd dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 7 8 9 10
overlap 1.000 1.000 1.000 0.995 0.995 1.000 0.998 0.998 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 13 12 15 14 16 17 18 19 21
overlap 1.000 1.000 1.000 1.000 1.000 0.933 0.933 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 22 23 24 25 26 27 28 33 32
overlap 1.000 1.000 1.000 0.988 0.716 0.716 0.999 0.999 0.723 0.723
alpha 31 32 33 34 35 36 37 38 39 40
beta 35 34 36 37 38 29 31 30 39 40
overlap 0.997 0.997 0.763 0.763 0.967 0.864 0.988 0.988 0.756 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 43 42 44 152 46 45 47 48 50
overlap 0.998 0.978 0.978 0.961 0.566 0.996 0.996 0.980 0.897 0.816
alpha 51 52 53 54 55 56 57 58 59 60
beta 49 51 54 53 52 55 57 56 58 59
overlap 0.816 0.963 0.989 0.989 0.963 0.953 0.994 0.994 0.985 0.985
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 63 62 61 68 67 64 65 66 69
overlap 0.945 0.994 0.994 0.992 0.902 0.902 0.958 0.865 0.865 0.957
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 71 73 76 77 81 82 74 75
overlap 0.997 0.955 0.955 0.973 0.955 0.955 0.740 0.740 0.961 0.961
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 79 78 83 84 85 87 86 88 89
overlap 0.956 0.956 0.951 0.981 0.985 0.985 0.996 0.996 0.995 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 90 92 91 93 94 95 96 97 100 99
overlap 0.988 0.997 0.997 0.992 0.990 0.990 0.999 0.996 1.000 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 98 104 103 107 106 105 108 110
overlap 0.792 0.792 0.984 0.999 0.999 0.989 0.989 0.976 0.996 0.991
alpha 111 112 113 114 115 116 117 118 119 120
beta 109 113 114 112 111 115 116 117 118 119
overlap 0.991 0.716 0.716 0.880 0.880 0.981 0.716 0.716 0.997 0.997
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 121 122 124 123 125 126 127 129 128
overlap 0.999 0.999 0.979 0.856 0.856 0.847 0.847 0.999 0.999 0.999
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 130 132 133 135 134 137 136 138 139
overlap 0.928 0.928 0.999 0.999 0.897 0.898 0.927 0.927 0.995 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 141 143 142 145 146 144 147 148 149
overlap 1.000 1.000 0.879 0.879 0.714 0.714 0.847 0.847 0.937 0.937
alpha 151 152 153 154 155 156 157 158 159 160
beta 150 151 153 154 155 156 158 157 159 160
overlap 1.000 0.999 0.835 0.835 1.000 1.000 0.844 0.844 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 168 167 169 170
overlap 1.000 0.839 0.839 0.963 0.992 0.995 0.712 0.712 0.996 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 176 175 177 178 179 181
overlap 0.857 0.857 1.000 1.000 0.998 0.998 1.000 1.000 1.000 0.847
alpha 181 182 183 184
beta 180 182 183 184
overlap 0.847 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 20.0492 (Exact = 20.0000)
center of mass
--------------
x = -0.07385737 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1406.717981674995 0.000000000000
0.000000000000 0.000000000000 1406.717981674995
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -39.000000 -31.000000 71.000000
1 1 0 0 -3.086342 -20.001635 -35.215641 52.130934
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -24.778967 -281.800821 -251.712147 508.734001
2 1 1 0 -0.000000 0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -30.451911 -17.698122 -12.753789 0.000000
2 0 1 1 0.000000 0.000000 -0.000000 0.000000
2 0 0 2 -30.451911 -17.698122 -12.753789 0.000000
Line search:
step= 1.00 grad=-4.2D-03 hess= 3.3D-04 energy= -3339.733127 mode=restrict
new step= 4.00 predicted energy= -3339.740826
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 Gd 64.0000 -0.86578655 0.00000000 0.00000000
2 Br 35.0000 1.68124604 0.00000000 0.00000000
Atomic Mass
-----------
Gd 157.924100
Br 79.916500
Effective nuclear repulsion energy (a.u.) 465.3874631940
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.4879440459 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Gd 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 : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42331E-07
Largest S eigenvalue : 8.42331E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.42D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Time after variat. SCF: 286.7
Time prior to 1st pass: 286.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62216480
Stack Space remaining (MW): 62.26 62257636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3339.7373102959 -3.60D+03 3.05D-03 2.20D-02 290.9
7.70D-04 2.89D-02
d= 0,ls=0.0,diis 2 -3339.7333660984 3.94D-03 1.44D-02 8.22D-02 295.0
2.90D-04 1.27D-02
d= 0,ls=0.0,diis 3 -3339.4536396240 2.80D-01 1.21D-02 5.19D+00 299.1
2.69D-04 5.30D-01
d= 0,ls=0.0,diis 4 -3339.7381763465 -2.85D-01 8.41D-04 1.19D-02 303.0
1.87D-04 3.48D-03
d= 0,ls=0.0,diis 5 -3339.7371290391 1.05D-03 7.99D-04 3.03D-02 307.1
8.62D-05 3.68D-03
d= 0,ls=0.0,diis 6 -3339.7389057873 -1.78D-03 2.05D-04 3.31D-03 311.1
3.96D-05 3.74D-04
d= 0,ls=0.0,diis 7 -3339.7390779062 -1.72D-04 1.75D-04 8.79D-04 315.3
1.72D-05 1.19D-04
d= 0,ls=0.0,diis 8 -3339.7391360268 -5.81D-05 2.24D-05 1.33D-05 318.7
5.89D-06 2.62D-06
d= 0,ls=0.0,diis 9 -3339.7391371629 -1.14D-06 4.71D-06 2.07D-07 322.8
3.99D-07 2.78D-08
d= 0,ls=0.0,diis 10 -3339.7391371721 -9.17D-09 1.43D-06 9.17D-08 326.9
1.21D-07 1.09D-08
Total DFT energy = -3339.739137172061
One electron energy = -5445.058495377369
Coulomb energy = 1980.886731264739
Exchange-Corr. energy = -137.347821106048
Nuclear repulsion energy = 261.780448046617
Numeric. integr. density = 69.999999868368
Total iterative time = 40.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811967D+02
MO Center= 1.7D+00, 4.5D-15, 4.5D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.198300D+01
MO Center= 1.7D+00, 8.6D-12, 8.6D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969398 2 Br s 119 -0.059593 2 Br s
122 -0.053890 2 Br s 142 0.030779 2 Br dxx
145 0.030790 2 Br dyy 147 0.030790 2 Br dzz
120 -0.030594 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.589586D+01
MO Center= 1.7D+00, -4.6D-12, -4.6D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000398 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.589561D+01
MO Center= 1.7D+00, 1.8D-13, 2.1D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.709211 2 Br py 126 -0.705233 2 Br pz
Vector 5 Occ=1.000000D+00 E=-5.589561D+01
MO Center= 1.7D+00, -4.7D-12, -4.7D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.709211 2 Br pz 125 0.705233 2 Br py
Vector 6 Occ=1.000000D+00 E=-1.409720D+01
MO Center= -8.7D-01, -1.9D-09, -1.9D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.034822 1 Gd s 5 -0.989427 1 Gd s
3 -0.581338 1 Gd s 6 -0.348940 1 Gd s
2 0.149970 1 Gd s 1 -0.042042 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.886751D+00
MO Center= -8.7D-01, 1.9D-09, 1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.509990 1 Gd py 16 0.509855 1 Gd pz
12 0.193508 1 Gd py 13 0.193457 1 Gd pz
18 -0.089631 1 Gd py 19 -0.089607 1 Gd pz
21 0.040924 1 Gd py 22 0.040913 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.886751D+00
MO Center= -8.7D-01, -1.2D-10, -1.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.509855 1 Gd py 16 -0.509990 1 Gd pz
12 0.193457 1 Gd py 13 -0.193508 1 Gd pz
18 -0.089607 1 Gd py 19 0.089631 1 Gd pz
21 0.040913 1 Gd py 22 -0.040924 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.881711D+00
MO Center= -8.7D-01, -7.9D-11, -7.9D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.721445 1 Gd px 11 0.273583 1 Gd px
17 -0.127232 1 Gd px 20 0.058304 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.568800D+00
MO Center= 1.7D+00, -1.4D-12, -1.3D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940069 2 Br s 121 0.065457 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.438161D+00
MO Center= 1.7D+00, -2.7D-12, -2.6D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016092 2 Br px 130 0.082121 2 Br px
133 0.031992 2 Br px 169 -0.029700 2 Br fxyy
171 -0.029700 2 Br fxzz 166 -0.029166 2 Br fxxx
179 -0.025084 2 Br fxyy 181 -0.025084 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.437102D+00
MO Center= 1.7D+00, 1.6D-11, 1.6D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.709145 2 Br py 129 0.712225 2 Br pz
131 0.043764 2 Br py 132 0.043954 2 Br pz
134 0.026876 2 Br py 135 0.026992 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.437102D+00
MO Center= 1.7D+00, 7.4D-14, -2.7D-14, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.712225 2 Br py 129 -0.709145 2 Br pz
131 0.043954 2 Br py 132 -0.043764 2 Br pz
134 0.026992 2 Br py 135 -0.026876 2 Br pz
Vector 14 Occ=1.000000D+00 E=-5.390542D+00
MO Center= -8.7D-01, -1.7D-11, -1.7D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.626216 1 Gd dyy 37 -0.626216 1 Gd dzz
41 0.260303 1 Gd dyy 43 -0.260303 1 Gd dzz
47 0.067959 1 Gd dyy 49 -0.067959 1 Gd dzz
Vector 15 Occ=1.000000D+00 E=-5.390542D+00
MO Center= -8.7D-01, -2.2D-11, -2.2D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.252432 1 Gd dyz 42 0.520606 1 Gd dyz
48 0.135917 1 Gd dyz
Vector 16 Occ=1.000000D+00 E=-5.387424D+00
MO Center= -8.7D-01, -8.8D-12, -8.8D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885687 1 Gd dxy 34 0.885554 1 Gd dxz
39 0.368022 1 Gd dxy 40 0.367967 1 Gd dxz
45 0.096831 1 Gd dxy 46 0.096816 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.387424D+00
MO Center= -8.7D-01, -5.4D-11, -5.4D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885554 1 Gd dxy 34 -0.885687 1 Gd dxz
39 0.367967 1 Gd dxy 40 -0.368022 1 Gd dxz
45 0.096816 1 Gd dxy 46 -0.096831 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.385463D+00
MO Center= -8.7D-01, -1.8D-11, -1.8D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.723076 1 Gd dxx 35 -0.361692 1 Gd dyy
37 -0.361692 1 Gd dzz 38 0.299841 1 Gd dxx
41 -0.150338 1 Gd dyy 43 -0.150338 1 Gd dzz
44 0.079765 1 Gd dxx 47 -0.040424 1 Gd dyy
49 -0.040424 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.642283D+00
MO Center= 1.7D+00, -1.7D-11, -1.7D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965990 2 Br dxx 145 -0.483131 2 Br dyy
147 -0.483131 2 Br dzz 148 0.084327 2 Br dxx
151 -0.042905 2 Br dyy 153 -0.042905 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.641780D+00
MO Center= 1.7D+00, 2.8D-10, 2.8D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.180537 2 Br dxy 144 1.186277 2 Br dxz
149 0.103221 2 Br dxy 150 0.103723 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.641780D+00
MO Center= 1.7D+00, -2.7D-13, -1.6D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.186277 2 Br dxy 144 -1.180537 2 Br dxz
149 0.103723 2 Br dxy 150 -0.103221 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.640909D+00
MO Center= 1.7D+00, -6.5D-12, -6.5D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673899 2 Br dyz 152 0.145725 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.640909D+00
MO Center= 1.7D+00, -6.8D-12, -6.8D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836949 2 Br dyy 147 -0.836949 2 Br dzz
151 0.072862 2 Br dyy 153 -0.072862 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-2.105266D+00
MO Center= -8.7D-01, 9.2D-09, 9.2D-09, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.761333 1 Gd s 4 -0.466623 1 Gd s
8 -0.457333 1 Gd s 44 -0.199058 1 Gd dxx
47 -0.193402 1 Gd dyy 49 -0.193402 1 Gd dzz
1 0.162826 1 Gd s 3 0.133872 1 Gd s
7 -0.122551 1 Gd s 41 -0.069832 1 Gd dyy
Vector 25 Occ=1.000000D+00 E=-1.194080D+00
MO Center= -8.7D-01, -8.7D-09, -8.7D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.524464 1 Gd py 22 0.521978 1 Gd pz
15 0.346224 1 Gd py 16 0.344583 1 Gd pz
24 0.260041 1 Gd py 25 0.258809 1 Gd pz
18 0.230238 1 Gd py 19 0.229146 1 Gd pz
12 0.099450 1 Gd py 13 0.098978 1 Gd pz
Vector 26 Occ=1.000000D+00 E=-1.194080D+00
MO Center= -8.7D-01, 2.6D-10, 2.3D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.521978 1 Gd py 22 -0.524464 1 Gd pz
15 0.344583 1 Gd py 16 -0.346224 1 Gd pz
24 0.258809 1 Gd py 25 -0.260041 1 Gd pz
18 0.229146 1 Gd py 19 -0.230238 1 Gd pz
12 0.098978 1 Gd py 13 -0.099450 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.191636D+00
MO Center= -8.3D-01, 3.3D-10, 3.3D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.793226 1 Gd px 14 0.483304 1 Gd px
23 0.363507 1 Gd px 17 0.298516 1 Gd px
11 0.138749 1 Gd px 82 -0.100833 1 Gd fxxx
85 -0.097331 1 Gd fxyy 87 -0.097331 1 Gd fxzz
50 -0.057909 1 Gd dxx 72 -0.054470 1 Gd fxxx
Vector 28 Occ=1.000000D+00 E=-8.458879D-01
MO Center= 1.5D+00, 3.5D-11, 3.6D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.618809 2 Br s 122 0.462632 2 Br s
121 0.242247 2 Br s 20 -0.130506 1 Gd px
50 0.128956 1 Gd dxx 123 0.091239 2 Br s
14 -0.078701 1 Gd px 8 -0.064512 1 Gd s
157 -0.058858 2 Br dyy 159 -0.058858 2 Br dzz
Vector 29 Occ=1.000000D+00 E=-5.218728D-01
MO Center= -8.7D-01, -2.6D-10, -2.6D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.103368 1 Gd fyyz 70 1.087332 1 Gd fyzz
79 0.553973 1 Gd fyyz 80 0.545922 1 Gd fyzz
89 0.399793 1 Gd fyyz 90 0.393983 1 Gd fyzz
71 -0.367835 1 Gd fzzz 68 -0.362489 1 Gd fyyy
81 -0.184680 1 Gd fzzz 78 -0.181996 1 Gd fyyy
Vector 30 Occ=1.000000D+00 E=-5.218728D-01
MO Center= -8.7D-01, -2.3D-10, -2.3D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.103368 1 Gd fyzz 69 1.087332 1 Gd fyyz
80 -0.553973 1 Gd fyzz 79 0.545922 1 Gd fyyz
90 -0.399793 1 Gd fyzz 89 0.393983 1 Gd fyyz
68 0.367835 1 Gd fyyy 71 -0.362489 1 Gd fzzz
78 0.184680 1 Gd fyyy 81 -0.181996 1 Gd fzzz
Vector 31 Occ=1.000000D+00 E=-5.192968D-01
MO Center= -7.2D-01, 2.9D-09, 3.0D-09, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.948623 1 Gd fxyy 67 0.948623 1 Gd fxzz
62 -0.632910 1 Gd fxxx 75 0.476114 1 Gd fxyy
77 0.476114 1 Gd fxzz 85 0.356211 1 Gd fxyy
87 0.356211 1 Gd fxzz 72 -0.317955 1 Gd fxxx
82 -0.220375 1 Gd fxxx 95 0.143476 1 Gd fxyy
Vector 32 Occ=1.000000D+00 E=-5.190814D-01
MO Center= -8.7D-01, 3.6D-09, 3.6D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.530730 1 Gd fxyz 76 1.271202 1 Gd fxyz
86 0.914923 1 Gd fxyz 96 0.381002 1 Gd fxyz
Vector 33 Occ=1.000000D+00 E=-5.190801D-01
MO Center= -8.7D-01, 3.6D-09, 3.6D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.265364 1 Gd fxyy 67 -1.265364 1 Gd fxzz
75 0.635602 1 Gd fxyy 77 -0.635602 1 Gd fxzz
85 0.457462 1 Gd fxyy 87 -0.457462 1 Gd fxzz
95 0.190502 1 Gd fxyy 97 -0.190502 1 Gd fxzz
Vector 34 Occ=1.000000D+00 E=-5.182580D-01
MO Center= -8.4D-01, -4.3D-09, -4.3D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.124572 1 Gd fxxy 64 1.122119 1 Gd fxxz
73 0.565088 1 Gd fxxy 74 0.563855 1 Gd fxxz
83 0.408380 1 Gd fxxy 84 0.407489 1 Gd fxxz
68 -0.281168 1 Gd fyyy 69 -0.280729 1 Gd fyyz
70 -0.281343 1 Gd fyzz 71 -0.280554 1 Gd fzzz
Vector 35 Occ=1.000000D+00 E=-5.182580D-01
MO Center= -8.4D-01, -2.2D-09, -2.2D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.122119 1 Gd fxxy 64 -1.124572 1 Gd fxxz
73 0.563855 1 Gd fxxy 74 -0.565088 1 Gd fxxz
83 0.407489 1 Gd fxxy 84 -0.408380 1 Gd fxxz
68 -0.280554 1 Gd fyyy 69 0.281343 1 Gd fyyz
70 -0.280729 1 Gd fyzz 71 0.281167 1 Gd fzzz
Vector 36 Occ=1.000000D+00 E=-4.735136D-01
MO Center= 6.8D-01, -4.1D-09, -4.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.684400 1 Gd dxx 6 -0.525521 1 Gd s
105 -0.357696 1 Gd gxxyy 107 -0.357696 1 Gd gxxzz
8 -0.351453 1 Gd s 53 0.326040 1 Gd dyy
55 0.326040 1 Gd dzz 130 -0.294489 2 Br px
5 0.280455 1 Gd s 133 -0.271894 2 Br px
Vector 37 Occ=1.000000D+00 E=-4.337563D-01
MO Center= 1.4D+00, 8.0D-11, 8.0D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.344009 1 Gd dxz 51 0.341742 1 Gd dxy
132 0.272340 2 Br pz 131 0.270546 2 Br py
135 0.230954 2 Br pz 134 0.229432 2 Br py
138 0.158131 2 Br pz 137 0.157089 2 Br py
64 -0.131998 1 Gd fxxz 63 -0.131128 1 Gd fxxy
Vector 38 Occ=1.000000D+00 E=-4.337563D-01
MO Center= 1.4D+00, 2.6D-10, 2.5D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.344009 1 Gd dxy 52 -0.341742 1 Gd dxz
131 0.272340 2 Br py 132 -0.270546 2 Br pz
134 0.230954 2 Br py 135 -0.229432 2 Br pz
137 0.158131 2 Br py 138 -0.157089 2 Br pz
63 -0.131998 1 Gd fxxy 64 0.131128 1 Gd fxxz
Vector 39 Occ=1.000000D+00 E=-3.915947D-01
MO Center= -5.1D-01, -9.6D-09, -9.5D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.915594 1 Gd s 53 -0.853204 1 Gd dyy
55 -0.853204 1 Gd dzz 114 0.595463 1 Gd gyyzz
105 0.419883 1 Gd gxxyy 107 0.419883 1 Gd gxxzz
3 0.415372 1 Gd s 1 -0.402142 1 Gd s
8 0.400509 1 Gd s 5 -0.373550 1 Gd s
Vector 40 Occ=0.000000D+00 E=-3.041667D-01
MO Center= -8.6D-01, 2.2D-09, 2.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.906824 1 Gd dyy 55 -0.906824 1 Gd dzz
59 0.362113 1 Gd dyy 61 -0.362113 1 Gd dzz
105 -0.271589 1 Gd gxxyy 107 0.271589 1 Gd gxxzz
112 -0.259003 1 Gd gyyyy 116 0.259003 1 Gd gzzzz
35 -0.192907 1 Gd dyy 37 0.192907 1 Gd dzz
Vector 41 Occ=0.000000D+00 E=-3.041665D-01
MO Center= -8.6D-01, 2.0D-09, 2.0D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.813653 1 Gd dyz 60 0.724225 1 Gd dyz
106 -0.543181 1 Gd gxxyz 113 -0.518010 1 Gd gyyyz
115 -0.518010 1 Gd gyzzz 36 -0.385814 1 Gd dyz
48 0.143696 1 Gd dyz 96 -0.041889 1 Gd fxyz
66 0.036522 1 Gd fxyz
Vector 42 Occ=0.000000D+00 E=-2.835465D-01
MO Center= -8.1D-01, -1.9D-08, -1.8D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.212709 1 Gd dxy 52 1.202980 1 Gd dxz
57 0.519018 1 Gd dxy 58 0.514854 1 Gd dxz
103 -0.355001 1 Gd gxxxy 104 -0.352153 1 Gd gxxxz
108 -0.343156 1 Gd gxyyy 110 -0.343156 1 Gd gxyzz
109 -0.340403 1 Gd gxyyz 111 -0.340403 1 Gd gxzzz
Vector 43 Occ=0.000000D+00 E=-2.835465D-01
MO Center= -8.1D-01, 1.2D-10, -2.3D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.212709 1 Gd dxz 51 1.202980 1 Gd dxy
58 -0.519018 1 Gd dxz 57 0.514854 1 Gd dxy
104 0.355001 1 Gd gxxxz 103 -0.352153 1 Gd gxxxy
109 0.343156 1 Gd gxyyz 111 0.343156 1 Gd gxzzz
108 -0.340403 1 Gd gxyyy 110 -0.340403 1 Gd gxyzz
Vector 44 Occ=0.000000D+00 E=-2.600843D-01
MO Center= -1.1D+00, -6.4D-09, -6.4D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.966334 1 Gd dxx 56 0.502430 1 Gd dxx
6 -0.352963 1 Gd s 123 0.343404 2 Br s
20 0.286614 1 Gd px 102 -0.279979 1 Gd gxxxx
26 -0.248687 1 Gd px 29 -0.236123 1 Gd px
105 -0.234958 1 Gd gxxyy 107 -0.234958 1 Gd gxxzz
Vector 45 Occ=0.000000D+00 E=-2.037424D-01
MO Center= -1.6D+00, 9.5D-07, 9.5D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.520628 1 Gd s 6 1.279416 1 Gd s
50 -0.937845 1 Gd dxx 53 -0.851467 1 Gd dyy
55 -0.851467 1 Gd dzz 3 0.633437 1 Gd s
105 0.628822 1 Gd gxxyy 107 0.628822 1 Gd gxxzz
114 0.605944 1 Gd gyyzz 1 -0.514164 1 Gd s
Vector 46 Occ=0.000000D+00 E=-1.937688D-01
MO Center= -8.0D-01, -2.6D-09, 4.7D-10, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.503912 1 Gd py 28 -0.502248 1 Gd pz
30 0.356727 1 Gd py 31 -0.355549 1 Gd pz
51 0.323334 1 Gd dxy 52 -0.322266 1 Gd dxz
21 -0.158314 1 Gd py 22 0.157792 1 Gd pz
15 -0.106737 1 Gd py 16 0.106385 1 Gd pz
Vector 47 Occ=0.000000D+00 E=-1.937688D-01
MO Center= -8.0D-01, -9.7D-07, -9.7D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.502248 1 Gd py 28 0.503912 1 Gd pz
30 0.355549 1 Gd py 31 0.356727 1 Gd pz
51 0.322266 1 Gd dxy 52 0.323334 1 Gd dxz
21 -0.157792 1 Gd py 22 -0.158314 1 Gd pz
15 -0.106385 1 Gd py 16 -0.106737 1 Gd pz
Vector 48 Occ=0.000000D+00 E=-1.269775D-01
MO Center= 8.8D-01, -2.7D-09, -2.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.999125 1 Gd s 29 0.928514 1 Gd px
122 -0.778058 2 Br s 26 0.611105 1 Gd px
50 0.533337 1 Gd dxx 56 0.466542 1 Gd dxx
136 0.444374 2 Br px 123 -0.384061 2 Br s
139 0.268893 2 Br px 120 -0.218384 2 Br s
Vector 49 Occ=0.000000D+00 E=-7.293911D-02
MO Center= -2.5D+00, 3.6D-07, 3.6D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.578371 1 Gd s 10 -2.833246 1 Gd s
53 -2.536449 1 Gd dyy 55 -2.536449 1 Gd dzz
50 -2.360091 1 Gd dxx 59 -1.951072 1 Gd dyy
61 -1.951072 1 Gd dzz 56 -1.883867 1 Gd dxx
114 1.421558 1 Gd gyyzz 105 1.367096 1 Gd gxxyy
Vector 50 Occ=0.000000D+00 E=-6.108612D-02
MO Center= 2.0D+00, -1.4D-07, -1.4D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.998594 2 Br py 141 0.991551 2 Br pz
137 -0.427952 2 Br py 138 -0.424934 2 Br pz
131 -0.394398 2 Br py 132 -0.391617 2 Br pz
27 -0.346512 1 Gd py 28 -0.344068 1 Gd pz
51 -0.272927 1 Gd dxy 52 -0.271002 1 Gd dxz
Vector 51 Occ=0.000000D+00 E=-6.108612D-02
MO Center= 2.0D+00, 1.0D-09, -8.5D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.998594 2 Br pz 140 0.991551 2 Br py
138 0.427952 2 Br pz 137 -0.424934 2 Br py
132 0.394398 2 Br pz 131 -0.391617 2 Br py
28 0.346512 1 Gd pz 27 -0.344068 1 Gd py
52 0.272927 1 Gd dxz 51 -0.271002 1 Gd dxy
Vector 52 Occ=0.000000D+00 E=-5.262258D-02
MO Center= 9.5D-01, 1.4D-08, 1.5D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.290006 2 Br s 10 -2.207206 1 Gd s
29 -1.891061 1 Gd px 160 -0.852999 2 Br dxx
130 -0.719200 2 Br px 163 -0.666123 2 Br dyy
165 -0.666123 2 Br dzz 53 0.508741 1 Gd dyy
55 0.508741 1 Gd dzz 136 -0.491016 2 Br px
Vector 53 Occ=0.000000D+00 E=-3.690803D-02
MO Center= -1.4D+00, -2.9D-07, -2.7D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.370233 1 Gd py 31 1.292353 1 Gd pz
27 -1.114656 1 Gd py 28 -1.051303 1 Gd pz
140 -0.690694 2 Br py 141 -0.651437 2 Br pz
51 0.292157 1 Gd dxy 52 0.275552 1 Gd dxz
18 0.220226 1 Gd py 137 0.214124 2 Br py
Vector 54 Occ=0.000000D+00 E=-3.690803D-02
MO Center= -1.4D+00, 8.1D-09, -8.2D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.370233 1 Gd pz 30 1.292353 1 Gd py
28 1.114656 1 Gd pz 27 -1.051303 1 Gd py
141 0.690694 2 Br pz 140 -0.651437 2 Br py
52 -0.292157 1 Gd dxz 51 0.275552 1 Gd dxy
19 -0.220226 1 Gd pz 138 -0.214124 2 Br pz
Vector 55 Occ=0.000000D+00 E=-3.391364D-02
MO Center= 2.0D+00, 1.1D-07, 1.1D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.367225 2 Br s 9 -4.250027 1 Gd s
139 -2.563597 2 Br px 10 -2.495349 1 Gd s
29 -2.049390 1 Gd px 56 1.400432 1 Gd dxx
122 -1.280254 2 Br s 53 1.178140 1 Gd dyy
55 1.178140 1 Gd dzz 50 1.137041 1 Gd dxx
Vector 56 Occ=0.000000D+00 E=-1.837518D-03
MO Center= 1.4D+00, 2.2D-10, 2.2D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.752442 2 Br dyy 165 -0.752442 2 Br dzz
53 -0.595480 1 Gd dyy 55 0.595480 1 Gd dzz
105 0.253831 1 Gd gxxyy 107 -0.253831 1 Gd gxxzz
112 0.230485 1 Gd gyyyy 116 -0.230485 1 Gd gzzzz
95 0.120981 1 Gd fxyy 97 -0.120981 1 Gd fxzz
Vector 57 Occ=0.000000D+00 E=-1.837511D-03
MO Center= 1.4D+00, 2.0D-10, 2.0D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.504884 2 Br dyz 54 -1.190973 1 Gd dyz
106 0.507671 1 Gd gxxyz 113 0.460978 1 Gd gyyyz
115 0.460978 1 Gd gyzzz 96 0.241961 1 Gd fxyz
60 0.229007 1 Gd dyz 152 0.209364 2 Br dyz
146 -0.179367 2 Br dyz 180 -0.169393 2 Br fxyz
Vector 58 Occ=0.000000D+00 E= 8.099929D-03
MO Center= 2.1D-01, -2.3D-08, -2.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.042210 1 Gd s 26 3.012664 1 Gd px
136 1.831548 2 Br px 122 -1.353199 2 Br s
29 -1.137655 1 Gd px 53 -0.850221 1 Gd dyy
55 -0.850221 1 Gd dzz 130 0.631807 2 Br px
10 -0.603644 1 Gd s 114 0.581747 1 Gd gyyzz
Vector 59 Occ=0.000000D+00 E= 7.261043D-02
MO Center= 1.3D+00, -1.0D-07, -1.0D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.373832 2 Br dxy 162 1.368645 2 Br dxz
51 1.144732 1 Gd dxy 52 1.140410 1 Gd dxz
27 0.824420 1 Gd py 28 0.821307 1 Gd pz
103 -0.419336 1 Gd gxxxy 104 -0.417752 1 Gd gxxxz
108 -0.405674 1 Gd gxyyy 109 -0.404142 1 Gd gxyyz
Vector 60 Occ=0.000000D+00 E= 7.261043D-02
MO Center= 1.3D+00, 2.4D-10, -1.3D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.368645 2 Br dxy 162 -1.373832 2 Br dxz
51 1.140410 1 Gd dxy 52 -1.144732 1 Gd dxz
27 0.821307 1 Gd py 28 -0.824420 1 Gd pz
103 -0.417752 1 Gd gxxxy 104 0.419336 1 Gd gxxxz
108 -0.404142 1 Gd gxyyy 109 0.405674 1 Gd gxyyz
Vector 61 Occ=0.000000D+00 E= 9.032953D-02
MO Center= -1.3D+00, 7.8D-08, 7.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.928507 1 Gd s 53 -10.764271 1 Gd dyy
55 -10.764271 1 Gd dzz 50 -10.264528 1 Gd dxx
56 -9.135502 1 Gd dxx 59 -8.958664 1 Gd dyy
61 -8.958664 1 Gd dzz 8 7.387336 1 Gd s
114 5.715360 1 Gd gyyzz 105 5.534185 1 Gd gxxyy
Vector 62 Occ=0.000000D+00 E= 1.074078D-01
MO Center= -7.8D-01, -2.0D-10, -2.0D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.937878 1 Gd dyy 55 -1.937878 1 Gd dzz
59 -1.043891 1 Gd dyy 61 1.043891 1 Gd dzz
112 -0.788463 1 Gd gyyyy 116 0.788463 1 Gd gzzzz
105 -0.782008 1 Gd gxxyy 107 0.782008 1 Gd gxxzz
163 0.318190 2 Br dyy 165 -0.318190 2 Br dzz
Vector 63 Occ=0.000000D+00 E= 1.074081D-01
MO Center= -7.8D-01, -1.9D-10, -1.8D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.875809 1 Gd dyz 60 -2.087783 1 Gd dyz
113 -1.576960 1 Gd gyyyz 115 -1.576960 1 Gd gyzzz
106 -1.564047 1 Gd gxxyz 164 0.636380 2 Br dyz
48 -0.440175 1 Gd dyz 36 -0.363091 1 Gd dyz
96 0.243508 1 Gd fxyz 180 -0.161951 2 Br fxyz
Vector 64 Occ=0.000000D+00 E= 1.191862D-01
MO Center= 2.5D+00, -7.9D-10, -7.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.544982 1 Gd s 123 -6.228730 2 Br s
26 5.121095 1 Gd px 139 3.033981 2 Br px
160 -2.205023 2 Br dxx 56 2.138539 1 Gd dxx
136 2.097073 2 Br px 10 1.294602 1 Gd s
130 -1.087389 2 Br px 59 -1.053347 1 Gd dyy
Vector 65 Occ=0.000000D+00 E= 1.515958D-01
MO Center= -3.0D-01, 1.3D-08, 1.3D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.136625 1 Gd dxy 52 2.108576 1 Gd dxz
57 -1.924122 1 Gd dxy 58 -1.898863 1 Gd dxz
131 -0.935301 2 Br py 132 -0.923023 2 Br pz
103 -0.860991 1 Gd gxxxy 104 -0.849688 1 Gd gxxxz
177 0.853543 2 Br fxxy 140 0.841537 2 Br py
Vector 66 Occ=0.000000D+00 E= 1.515958D-01
MO Center= -3.0D-01, -2.8D-10, -1.1D-10, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.136625 1 Gd dxz 51 2.108576 1 Gd dxy
58 1.924122 1 Gd dxz 57 -1.898863 1 Gd dxy
132 0.935301 2 Br pz 131 -0.923023 2 Br py
104 0.860991 1 Gd gxxxz 103 -0.849688 1 Gd gxxxy
178 -0.853543 2 Br fxxz 141 -0.841537 2 Br pz
Vector 67 Occ=0.000000D+00 E= 1.673662D-01
MO Center= 8.9D-01, -2.9D-08, -2.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 11.613432 2 Br s 163 -3.436665 2 Br dyy
165 -3.436665 2 Br dzz 160 -3.249965 2 Br dxx
10 -2.885443 1 Gd s 139 -1.814085 2 Br px
26 1.686210 1 Gd px 29 -1.527627 1 Gd px
56 1.375296 1 Gd dxx 136 1.358349 2 Br px
Vector 68 Occ=0.000000D+00 E= 1.709154D-01
MO Center= 1.2D+00, 3.9D-08, 3.9D-08, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 3.141043 2 Br py 138 3.123406 2 Br pz
131 1.959950 2 Br py 132 1.948945 2 Br pz
182 -1.499002 2 Br fyyy 184 -1.499002 2 Br fyzz
183 -1.490585 2 Br fyyz 185 -1.490585 2 Br fzzz
177 -1.346914 2 Br fxxy 178 -1.339351 2 Br fxxz
Vector 69 Occ=0.000000D+00 E= 1.709154D-01
MO Center= 1.2D+00, -8.4D-10, -7.0D-10, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -3.141043 2 Br pz 137 3.123406 2 Br py
132 -1.959950 2 Br pz 131 1.948945 2 Br py
183 1.499002 2 Br fyyz 185 1.499002 2 Br fzzz
182 -1.490585 2 Br fyyy 184 -1.490585 2 Br fyzz
178 1.346914 2 Br fxxz 177 -1.339351 2 Br fxxy
Vector 70 Occ=0.000000D+00 E= 1.935426D-01
MO Center= -1.2D-01, 6.8D-09, 6.8D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.574775 1 Gd s 123 -8.138708 2 Br s
50 -4.670079 1 Gd dxx 59 -3.422408 1 Gd dyy
61 -3.422408 1 Gd dzz 160 2.774798 2 Br dxx
53 -2.635068 1 Gd dyy 55 -2.635068 1 Gd dzz
8 2.029286 1 Gd s 29 2.033588 1 Gd px
Vector 71 Occ=0.000000D+00 E= 2.932014D-01
MO Center= 1.3D-01, -2.7D-08, -2.7D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.181656 2 Br px 26 11.346179 1 Gd px
56 8.528956 1 Gd dxx 122 -7.798592 2 Br s
160 -5.960610 2 Br dxx 53 4.160936 1 Gd dyy
55 4.160936 1 Gd dzz 50 3.632695 1 Gd dxx
179 -3.124840 2 Br fxyy 181 -3.124840 2 Br fxzz
Vector 72 Occ=0.000000D+00 E= 3.695241D-01
MO Center= 2.5D-01, 5.4D-08, 5.3D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.701952 1 Gd py 22 2.679349 1 Gd pz
93 -1.886733 1 Gd fxxy 94 -1.870949 1 Gd fxxz
24 1.709602 1 Gd py 25 1.695300 1 Gd pz
88 -1.552124 1 Gd fyyy 90 -1.552123 1 Gd fyzz
89 -1.539139 1 Gd fyyz 91 -1.539140 1 Gd fzzz
Vector 73 Occ=0.000000D+00 E= 3.695241D-01
MO Center= 2.5D-01, -4.5D-10, 1.7D-11, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.701952 1 Gd pz 21 2.679349 1 Gd py
94 1.886733 1 Gd fxxz 93 -1.870949 1 Gd fxxy
25 -1.709602 1 Gd pz 24 1.695300 1 Gd py
89 1.552123 1 Gd fyyz 91 1.552124 1 Gd fzzz
88 -1.539140 1 Gd fyyy 90 -1.539139 1 Gd fyzz
Vector 74 Occ=0.000000D+00 E= 4.047052D-01
MO Center= 1.3D+00, 3.4D-09, 3.4D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.618772 1 Gd s 136 7.192464 2 Br px
26 5.159226 1 Gd px 123 -4.554154 2 Br s
160 -4.548148 2 Br dxx 8 -3.901608 1 Gd s
59 -2.869154 1 Gd dyy 61 -2.869154 1 Gd dzz
20 -2.448827 1 Gd px 53 2.126318 1 Gd dyy
Vector 75 Occ=0.000000D+00 E= 4.056473D-01
MO Center= 7.1D-01, 5.2D-10, 5.2D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.243160 1 Gd fxyy 97 -1.243160 1 Gd fxzz
179 -0.854033 2 Br fxyy 181 0.854033 2 Br fxzz
163 -0.697284 2 Br dyy 165 0.697284 2 Br dzz
157 0.654698 2 Br dyy 159 -0.654698 2 Br dzz
65 -0.298327 1 Gd fxyy 67 0.298327 1 Gd fxzz
Vector 76 Occ=0.000000D+00 E= 4.056474D-01
MO Center= 7.1D-01, 5.7D-10, 5.7D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.486308 1 Gd fxyz 180 -1.708063 2 Br fxyz
164 -1.394574 2 Br dyz 158 1.309406 2 Br dyz
66 -0.596650 1 Gd fxyz 86 -0.266219 1 Gd fxyz
60 0.222069 1 Gd dyz 170 0.193850 2 Br fxyz
146 -0.168752 2 Br dyz 76 -0.142360 1 Gd fxyz
Vector 77 Occ=0.000000D+00 E= 4.190061D-01
MO Center= 9.7D-01, 1.7D-10, 1.7D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.972066 1 Gd fxyy 97 -0.972066 1 Gd fxzz
157 -0.921562 2 Br dyy 159 0.921562 2 Br dzz
163 0.678327 2 Br dyy 165 -0.678327 2 Br dzz
179 -0.445787 2 Br fxyy 181 0.445787 2 Br fxzz
65 -0.241482 1 Gd fxyy 67 0.241482 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 4.190062D-01
MO Center= 9.7D-01, 1.9D-10, 1.9D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.944144 1 Gd fxyz 158 -1.843116 2 Br dyz
164 1.356646 2 Br dyz 180 -0.891583 2 Br fxyz
66 -0.482967 1 Gd fxyz 146 0.307237 2 Br dyz
60 -0.237207 1 Gd dyz 86 -0.197626 1 Gd fxyz
152 -0.168518 2 Br dyz 170 0.141780 2 Br fxyz
Vector 79 Occ=0.000000D+00 E= 4.258306D-01
MO Center= -7.7D-01, -2.3D-10, -2.3D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.743010 1 Gd fyyz 100 -1.622001 1 Gd fyzz
101 -0.580945 1 Gd fzzz 98 0.540612 1 Gd fyyy
69 -0.402916 1 Gd fyyz 70 0.374943 1 Gd fyzz
183 0.357195 2 Br fyyz 184 -0.332396 2 Br fyzz
89 -0.189506 1 Gd fyyz 90 0.176349 1 Gd fyzz
Vector 80 Occ=0.000000D+00 E= 4.258306D-01
MO Center= -7.7D-01, -2.3D-10, -2.3D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.743010 1 Gd fyzz 99 1.622001 1 Gd fyyz
98 -0.580945 1 Gd fyyy 101 -0.540612 1 Gd fzzz
70 -0.402916 1 Gd fyzz 69 -0.374943 1 Gd fyyz
184 0.357195 2 Br fyzz 183 0.332396 2 Br fyyz
90 -0.189506 1 Gd fyzz 89 -0.176349 1 Gd fyyz
Vector 81 Occ=0.000000D+00 E= 4.370021D-01
MO Center= 3.3D-01, -1.3D-09, -4.2D-11, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.805408 1 Gd pz 21 2.768590 1 Gd py
28 -1.833973 1 Gd pz 25 -1.809972 1 Gd pz
27 1.809905 1 Gd py 24 1.786218 1 Gd py
99 1.772940 1 Gd fyyz 101 1.772996 1 Gd fzzz
98 -1.749728 1 Gd fyyy 100 -1.749673 1 Gd fyzz
Vector 82 Occ=0.000000D+00 E= 4.370021D-01
MO Center= 3.3D-01, 9.7D-08, 9.6D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.805408 1 Gd py 22 2.768590 1 Gd pz
27 1.833973 1 Gd py 24 1.809972 1 Gd py
28 1.809905 1 Gd pz 25 1.786218 1 Gd pz
98 -1.772996 1 Gd fyyy 100 -1.772940 1 Gd fyzz
99 -1.749673 1 Gd fyyz 101 -1.749728 1 Gd fzzz
Vector 83 Occ=0.000000D+00 E= 4.488702D-01
MO Center= -1.4D+00, -1.4D-07, -1.4D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 24.950964 1 Gd s 56 -9.111558 1 Gd dxx
59 -8.102310 1 Gd dyy 61 -8.102310 1 Gd dzz
53 -4.292418 1 Gd dyy 55 -4.292418 1 Gd dzz
50 -4.203884 1 Gd dxx 20 3.166977 1 Gd px
136 -2.783158 2 Br px 10 -2.341703 1 Gd s
Vector 84 Occ=0.000000D+00 E= 5.353668D-01
MO Center= 8.0D-01, -3.4D-09, -3.4D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.386285 1 Gd px 123 -3.873131 2 Br s
20 3.363944 1 Gd px 95 -2.778859 1 Gd fxyy
97 -2.778859 1 Gd fxzz 130 -2.401533 2 Br px
56 2.336445 1 Gd dxx 23 2.276747 1 Gd px
82 -2.004529 1 Gd fxxx 85 -1.930779 1 Gd fxyy
Vector 85 Occ=0.000000D+00 E= 5.650571D-01
MO Center= 6.2D-01, -3.4D-09, -3.4D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.264851 2 Br fxxy 178 1.260688 2 Br fxxz
131 -0.960067 2 Br py 132 -0.956907 2 Br pz
155 0.956369 2 Br dxy 156 0.953222 2 Br dxz
93 0.894978 1 Gd fxxy 94 0.892032 1 Gd fxxz
161 -0.637148 2 Br dxy 162 -0.635051 2 Br dxz
Vector 86 Occ=0.000000D+00 E= 5.650571D-01
MO Center= 6.2D-01, -2.3D-11, -2.9D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.260688 2 Br fxxy 178 -1.264851 2 Br fxxz
131 -0.956907 2 Br py 132 0.960067 2 Br pz
155 0.953222 2 Br dxy 156 -0.956369 2 Br dxz
93 0.892032 1 Gd fxxy 94 -0.894978 1 Gd fxxz
161 -0.635051 2 Br dxy 162 0.637148 2 Br dxz
Vector 87 Occ=0.000000D+00 E= 5.870862D-01
MO Center= 1.6D+00, 5.5D-12, 4.8D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.530038 2 Br fyyz 185 -0.843342 2 Br fzzz
99 -0.538499 1 Gd fyyz 173 -0.298795 2 Br fyyz
109 0.236540 1 Gd gxyyz 184 -0.205839 2 Br fyzz
101 0.179501 1 Gd fzzz 69 0.122482 1 Gd fyyz
175 0.099601 2 Br fzzz 111 -0.078849 1 Gd gxzzz
Vector 88 Occ=0.000000D+00 E= 5.870862D-01
MO Center= 1.6D+00, 5.5D-12, 4.8D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.530038 2 Br fyzz 182 -0.843342 2 Br fyyy
100 -0.538499 1 Gd fyzz 174 -0.298795 2 Br fyzz
110 0.236540 1 Gd gxyzz 183 0.205839 2 Br fyyz
98 0.179501 1 Gd fyyy 70 0.122482 1 Gd fyzz
172 0.099601 2 Br fyyy 108 -0.078849 1 Gd gxyyy
Vector 89 Occ=0.000000D+00 E= 6.828541D-01
MO Center= 8.5D-01, 4.7D-11, 4.6D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.916043 2 Br fxyy 181 -1.916043 2 Br fxzz
95 1.306168 1 Gd fxyy 97 -1.306168 1 Gd fxzz
105 -0.283338 1 Gd gxxyy 107 0.283338 1 Gd gxxzz
65 -0.264727 1 Gd fxyy 67 0.264727 1 Gd fxzz
163 -0.242705 2 Br dyy 165 0.242705 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 6.828542D-01
MO Center= 8.5D-01, 6.0D-11, 6.0D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.832085 2 Br fxyz 96 2.612336 1 Gd fxyz
106 -0.566662 1 Gd gxxyz 66 -0.529454 1 Gd fxyz
164 -0.485410 2 Br dyz 60 0.476230 1 Gd dyz
170 -0.345432 2 Br fxyz 158 0.230288 2 Br dyz
54 -0.223663 1 Gd dyz 113 0.194312 1 Gd gyyyz
Vector 91 Occ=0.000000D+00 E= 7.603961D-01
MO Center= 2.0D-01, 3.4D-08, 3.4D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.247185 2 Br s 56 3.801668 1 Gd dxx
26 3.656495 1 Gd px 160 -3.496342 2 Br dxx
163 -3.242881 2 Br dyy 165 -3.242881 2 Br dzz
136 3.083117 2 Br px 122 3.007226 2 Br s
154 -2.751396 2 Br dxx 121 -2.307828 2 Br s
Vector 92 Occ=0.000000D+00 E= 7.822646D-01
MO Center= 1.7D+00, -2.7D-08, -2.7D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.343615 2 Br py 132 7.220592 2 Br pz
182 -3.969590 2 Br fyyy 184 -3.969589 2 Br fyzz
183 -3.903090 2 Br fyyz 185 -3.903090 2 Br fzzz
128 3.857280 2 Br py 129 3.792662 2 Br pz
137 3.623023 2 Br py 138 3.562329 2 Br pz
Vector 93 Occ=0.000000D+00 E= 7.822646D-01
MO Center= 1.7D+00, 1.2D-10, -3.4D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.343615 2 Br pz 131 7.220592 2 Br py
183 3.969589 2 Br fyyz 185 3.969590 2 Br fzzz
182 -3.903090 2 Br fyyy 184 -3.903090 2 Br fyzz
129 -3.857280 2 Br pz 128 3.792662 2 Br py
138 -3.623023 2 Br pz 137 3.562329 2 Br py
Vector 94 Occ=0.000000D+00 E= 8.157859D-01
MO Center= 1.9D+00, -7.7D-09, -7.7D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.055588 2 Br s 130 -7.906900 2 Br px
123 7.318518 2 Br s 136 -5.986895 2 Br px
176 4.920637 2 Br fxxx 127 -4.140766 2 Br px
179 3.844255 2 Br fxyy 181 3.844255 2 Br fxzz
121 -3.659749 2 Br s 26 -3.154775 1 Gd px
Vector 95 Occ=0.000000D+00 E= 8.905733D-01
MO Center= 5.0D-01, -9.0D-09, -9.0D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 2.495085 2 Br fxxy 178 2.482828 2 Br fxxz
93 -2.207720 1 Gd fxxy 94 -2.196874 1 Gd fxxz
161 -1.432761 2 Br dxy 57 -1.420962 1 Gd dxy
162 -1.425722 2 Br dxz 58 -1.413981 1 Gd dxz
131 -0.797856 2 Br py 132 -0.793936 2 Br pz
Vector 96 Occ=0.000000D+00 E= 8.905733D-01
MO Center= 5.0D-01, 1.8D-10, 1.2D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 2.482828 2 Br fxxy 178 -2.495085 2 Br fxxz
93 -2.196874 1 Gd fxxy 94 2.207720 1 Gd fxxz
161 -1.425722 2 Br dxy 162 1.432761 2 Br dxz
57 -1.413981 1 Gd dxy 58 1.420962 1 Gd dxz
131 -0.793936 2 Br py 132 0.797856 2 Br pz
Vector 97 Occ=0.000000D+00 E= 9.056503D-01
MO Center= 1.1D+00, 5.2D-09, 5.2D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.483279 2 Br px 160 -6.869066 2 Br dxx
26 5.983982 1 Gd px 179 -5.959897 2 Br fxyy
181 -5.959897 2 Br fxzz 130 5.465880 2 Br px
56 4.091542 1 Gd dxx 123 4.104214 2 Br s
50 3.684170 1 Gd dxx 53 3.469937 1 Gd dyy
Vector 98 Occ=0.000000D+00 E= 1.045355D+00
MO Center= 5.3D-01, 1.0D-08, 1.0D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.807612 2 Br px 8 7.129454 1 Gd s
26 -5.675513 1 Gd px 53 -5.590936 1 Gd dyy
55 -5.590936 1 Gd dzz 123 5.188203 2 Br s
50 -4.676555 1 Gd dxx 56 -4.458650 1 Gd dxx
92 -4.391642 1 Gd fxxx 9 -3.961795 1 Gd s
Vector 99 Occ=0.000000D+00 E= 1.419837D+00
MO Center= -8.7D-01, -6.1D-10, -6.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 100 Occ=0.000000D+00 E= 1.419837D+00
MO Center= -8.7D-01, -6.0D-10, -6.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.353392 1 Gd gyyzz 112 -0.781039 1 Gd gyyyy
116 -0.781039 1 Gd gzzzz 8 -0.111376 1 Gd s
50 0.098240 1 Gd dxx 9 0.086789 1 Gd s
53 0.072289 1 Gd dyy 55 0.072289 1 Gd dzz
102 -0.067473 1 Gd gxxxx 105 -0.065717 1 Gd gxxyy
Vector 101 Occ=0.000000D+00 E= 1.423047D+00
MO Center= -1.4D-01, 5.8D-08, 5.8D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.337223 1 Gd s 50 -6.363866 1 Gd dxx
9 -5.343297 1 Gd s 114 5.186828 1 Gd gyyzz
53 -4.493600 1 Gd dyy 55 -4.493600 1 Gd dzz
102 4.419355 1 Gd gxxxx 105 3.837122 1 Gd gxxyy
107 3.837122 1 Gd gxxzz 20 3.361854 1 Gd px
Vector 102 Occ=0.000000D+00 E= 1.432586D+00
MO Center= -8.3D-01, -1.6D-10, -1.6D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.958484 1 Gd gxyyz 110 3.794033 1 Gd gxyzz
111 -1.652817 1 Gd gxzzz 108 -1.264670 1 Gd gxyyy
173 -0.200118 2 Br fyyz 174 -0.153122 2 Br fyzz
175 0.066705 2 Br fzzz 172 0.051040 2 Br fyyy
Vector 103 Occ=0.000000D+00 E= 1.432586D+00
MO Center= -8.3D-01, -1.6D-10, -1.6D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.958484 1 Gd gxyzz 109 -3.794033 1 Gd gxyyz
108 -1.652817 1 Gd gxyyy 111 1.264670 1 Gd gxzzz
174 -0.200118 2 Br fyzz 173 0.153122 2 Br fyyz
172 0.066705 2 Br fyyy 175 -0.051040 2 Br fzzz
Vector 104 Occ=0.000000D+00 E= 1.477038D+00
MO Center= -6.0D-01, 1.3D-10, 1.2D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.259639 1 Gd gxxyy 107 -3.259639 1 Gd gxxzz
112 -0.557131 1 Gd gyyyy 116 0.557131 1 Gd gzzzz
179 0.338739 2 Br fxyy 181 -0.338739 2 Br fxzz
151 -0.242321 2 Br dyy 153 0.242321 2 Br dzz
169 0.230709 2 Br fxyy 171 -0.230709 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 1.477038D+00
MO Center= -6.0D-01, 2.0D-10, 2.1D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.519308 1 Gd gxxyz 113 -1.114230 1 Gd gyyyz
115 -1.114230 1 Gd gyzzz 180 0.677477 2 Br fxyz
152 -0.484643 2 Br dyz 170 0.461419 2 Br fxyz
158 0.368439 2 Br dyz 164 -0.263876 2 Br dyz
96 0.252027 1 Gd fxyz 86 0.204442 1 Gd fxyz
Vector 106 Occ=0.000000D+00 E= 1.497068D+00
MO Center= -3.0D-01, 1.6D-07, 1.5D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.761684 1 Gd gxxxy 104 2.710553 1 Gd gxxxz
131 2.186763 2 Br py 132 2.146276 2 Br pz
24 2.107474 1 Gd py 25 2.068455 1 Gd pz
21 2.048382 1 Gd py 22 2.010458 1 Gd pz
177 -1.963368 2 Br fxxy 178 -1.927017 2 Br fxxz
Vector 107 Occ=0.000000D+00 E= 1.497068D+00
MO Center= -3.0D-01, -2.1D-09, 8.3D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.761684 1 Gd gxxxz 103 2.710553 1 Gd gxxxy
132 -2.186763 2 Br pz 131 2.146276 2 Br py
25 -2.107474 1 Gd pz 24 2.068455 1 Gd py
22 -2.048382 1 Gd pz 21 2.010458 1 Gd py
178 1.963368 2 Br fxxz 177 -1.927017 2 Br fxxy
Vector 108 Occ=0.000000D+00 E= 1.505034D+00
MO Center= -7.9D-01, 1.1D-08, 1.1D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.425264 1 Gd s 9 -10.821953 1 Gd s
105 9.034702 1 Gd gxxyy 107 9.034702 1 Gd gxxzz
53 -7.655687 1 Gd dyy 55 -7.655687 1 Gd dzz
114 7.548063 1 Gd gyyzz 122 7.357920 2 Br s
50 -6.420072 1 Gd dxx 59 3.841445 1 Gd dyy
Vector 109 Occ=0.000000D+00 E= 1.599157D+00
MO Center= -4.8D-01, 8.5D-08, 8.5D-08, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.622073 1 Gd px 20 8.952901 1 Gd px
122 8.113284 2 Br s 82 -6.725340 1 Gd fxxx
85 -6.748143 1 Gd fxyy 87 -6.748143 1 Gd fxzz
92 -5.678476 1 Gd fxxx 9 5.448851 1 Gd s
95 -5.430788 1 Gd fxyy 97 -5.430788 1 Gd fxzz
Vector 110 Occ=0.000000D+00 E= 1.612588D+00
MO Center= -8.6D-01, -2.4D-07, -2.4D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.210029 1 Gd py 25 9.231702 1 Gd pz
21 7.598685 1 Gd py 22 7.616566 1 Gd pz
83 -5.683627 1 Gd fxxy 84 -5.697002 1 Gd fxxz
88 -5.582987 1 Gd fyyy 89 -5.596125 1 Gd fyyz
90 -5.582987 1 Gd fyzz 91 -5.596125 1 Gd fzzz
Vector 111 Occ=0.000000D+00 E= 1.612588D+00
MO Center= -8.6D-01, 9.9D-10, 1.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.231702 1 Gd py 25 -9.210029 1 Gd pz
21 7.616567 1 Gd py 22 -7.598685 1 Gd pz
83 -5.697002 1 Gd fxxy 84 5.683627 1 Gd fxxz
88 -5.596125 1 Gd fyyy 89 5.582987 1 Gd fyyz
90 -5.596125 1 Gd fyzz 91 5.582987 1 Gd fzzz
Vector 112 Occ=0.000000D+00 E= 1.675037D+00
MO Center= -6.2D-01, -1.7D-09, -1.7D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.253048 1 Gd dyy 49 -1.253048 1 Gd dzz
53 -0.662187 1 Gd dyy 55 0.662187 1 Gd dzz
151 0.426193 2 Br dyy 153 -0.426193 2 Br dzz
59 0.389833 1 Gd dyy 61 -0.389833 1 Gd dzz
157 -0.389454 2 Br dyy 159 0.389454 2 Br dzz
Vector 113 Occ=0.000000D+00 E= 1.675037D+00
MO Center= -6.2D-01, -1.5D-09, -1.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.506107 1 Gd dyz 54 -1.324423 1 Gd dyz
152 0.852389 2 Br dyz 60 0.779667 1 Gd dyz
158 -0.778911 2 Br dyz 36 -0.666390 1 Gd dyz
113 -0.666621 1 Gd gyyyz 115 -0.666621 1 Gd gyzzz
42 -0.557641 1 Gd dyz 170 -0.268189 2 Br fxyz
Vector 114 Occ=0.000000D+00 E= 1.682842D+00
MO Center= 3.9D-01, -2.4D-08, -2.3D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -1.327371 2 Br dxy 150 -1.324388 2 Br dxz
24 1.304255 1 Gd py 25 1.301324 1 Gd pz
155 1.255110 2 Br dxy 156 1.252289 2 Br dxz
21 1.120451 1 Gd py 22 1.117933 1 Gd pz
45 1.108894 1 Gd dxy 46 1.106402 1 Gd dxz
Vector 115 Occ=0.000000D+00 E= 1.682842D+00
MO Center= 3.9D-01, -1.7D-10, -2.2D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -1.324388 2 Br dxy 150 1.327371 2 Br dxz
24 1.301324 1 Gd py 25 -1.304255 1 Gd pz
155 1.252289 2 Br dxy 156 -1.255110 2 Br dxz
21 1.117933 1 Gd py 22 -1.120451 1 Gd pz
45 1.106402 1 Gd dxy 46 -1.108894 1 Gd dxz
Vector 116 Occ=0.000000D+00 E= 1.757983D+00
MO Center= 1.3D+00, -7.8D-10, -7.8D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.560981 2 Br dyz 158 -2.555154 2 Br dyz
106 2.369127 1 Gd gxxyz 164 1.081987 2 Br dyz
54 -0.835232 1 Gd dyz 113 0.818206 1 Gd gyyyz
115 0.818206 1 Gd gyzzz 146 -0.744141 2 Br dyz
48 -0.500665 1 Gd dyz 60 -0.325005 1 Gd dyz
Vector 117 Occ=0.000000D+00 E= 1.757983D+00
MO Center= 1.3D+00, -7.7D-10, -7.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.280491 2 Br dyy 153 -1.280491 2 Br dzz
157 -1.277578 2 Br dyy 159 1.277578 2 Br dzz
105 1.184561 1 Gd gxxyy 107 -1.184561 1 Gd gxxzz
163 0.540994 2 Br dyy 165 -0.540994 2 Br dzz
53 -0.417613 1 Gd dyy 55 0.417613 1 Gd dzz
Vector 118 Occ=0.000000D+00 E= 1.787470D+00
MO Center= 1.7D+00, 5.7D-10, 5.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.427689 2 Br fyzz 184 -2.300982 2 Br fyzz
172 -1.142574 2 Br fyyy 182 0.766985 2 Br fyyy
110 0.651746 1 Gd gxyzz 108 -0.217243 1 Gd gxyyy
173 -0.205283 2 Br fyyz 90 0.149974 1 Gd fyzz
183 0.137805 2 Br fyyz 175 0.068428 2 Br fzzz
Vector 119 Occ=0.000000D+00 E= 1.787470D+00
MO Center= 1.7D+00, 5.7D-10, 5.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.427689 2 Br fyyz 183 -2.300982 2 Br fyyz
175 -1.142574 2 Br fzzz 185 0.766985 2 Br fzzz
109 0.651746 1 Gd gxyyz 111 -0.217243 1 Gd gxzzz
174 0.205283 2 Br fyzz 89 0.149974 1 Gd fyyz
184 -0.137805 2 Br fyzz 172 -0.068428 2 Br fyyy
Vector 120 Occ=0.000000D+00 E= 1.798014D+00
MO Center= 1.6D+00, -1.4D-08, -1.4D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 66.076201 2 Br s 121 -21.269655 2 Br s
154 -20.663957 2 Br dxx 157 -19.628655 2 Br dyy
159 -19.628655 2 Br dzz 123 17.735741 2 Br s
160 -12.517733 2 Br dxx 163 -11.602926 2 Br dyy
165 -11.602926 2 Br dzz 8 -4.664312 1 Gd s
Vector 121 Occ=0.000000D+00 E= 1.813875D+00
MO Center= 1.6D+00, 2.4D-10, 2.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.666506 2 Br fxyz 180 -4.148465 2 Br fxyz
106 -1.107349 1 Gd gxxyz 86 -0.562768 1 Gd fxyz
96 -0.297161 1 Gd fxyz 66 0.251963 1 Gd fxyz
60 -0.183303 1 Gd dyz 76 0.141427 1 Gd fxyz
164 0.137021 2 Br dyz 48 0.124820 1 Gd dyz
Vector 122 Occ=0.000000D+00 E= 1.813875D+00
MO Center= 1.6D+00, 2.7D-10, 2.7D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.833253 2 Br fxyy 171 -2.833253 2 Br fxzz
179 -2.074233 2 Br fxyy 181 2.074233 2 Br fxzz
105 -0.553672 1 Gd gxxyy 107 0.553672 1 Gd gxxzz
85 -0.281384 1 Gd fxyy 87 0.281384 1 Gd fxzz
95 -0.148581 1 Gd fxyy 97 0.148581 1 Gd fxzz
Vector 123 Occ=0.000000D+00 E= 1.861047D+00
MO Center= 5.9D-01, -2.9D-08, -2.9D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.555786 2 Br s 154 -7.190535 2 Br dxx
123 6.611053 2 Br s 20 6.326716 1 Gd px
121 -6.277922 2 Br s 23 5.927352 1 Gd px
130 5.813554 2 Br px 157 -5.169004 2 Br dyy
159 -5.169004 2 Br dzz 82 -4.667304 1 Gd fxxx
Vector 124 Occ=0.000000D+00 E= 1.895325D+00
MO Center= 1.0D+00, 1.9D-08, 1.9D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.907216 1 Gd dxy 52 2.901153 1 Gd dxz
103 -2.526168 1 Gd gxxxy 104 -2.520899 1 Gd gxxxz
108 -2.507062 1 Gd gxyyy 109 -2.501833 1 Gd gxyyz
110 -2.507061 1 Gd gxyzz 111 -2.501834 1 Gd gxzzz
177 2.267715 2 Br fxxy 167 -2.254987 2 Br fxxy
Vector 125 Occ=0.000000D+00 E= 1.895325D+00
MO Center= 1.0D+00, -3.2D-10, -2.8D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.901153 1 Gd dxy 52 -2.907216 1 Gd dxz
103 -2.520899 1 Gd gxxxy 104 2.526168 1 Gd gxxxz
108 -2.501834 1 Gd gxyyy 109 2.507061 1 Gd gxyyz
110 -2.501833 1 Gd gxyzz 111 2.507062 1 Gd gxzzz
177 2.262986 2 Br fxxy 178 -2.267715 2 Br fxxz
Vector 126 Occ=0.000000D+00 E= 1.958279D+00
MO Center= 8.6D-01, -1.3D-09, -1.3D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.873469 1 Gd gxxxy 104 2.863522 1 Gd gxxxz
51 -2.269985 1 Gd dxy 52 -2.262127 1 Gd dxz
155 1.524940 2 Br dxy 156 1.519661 2 Br dxz
167 -1.348795 2 Br fxxy 168 -1.344126 2 Br fxxz
108 1.239199 1 Gd gxyyy 109 1.234908 1 Gd gxyyz
Vector 127 Occ=0.000000D+00 E= 1.958279D+00
MO Center= 8.6D-01, -2.3D-10, -2.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.863522 1 Gd gxxxy 104 -2.873469 1 Gd gxxxz
51 -2.262127 1 Gd dxy 52 2.269985 1 Gd dxz
155 1.519661 2 Br dxy 156 -1.524940 2 Br dxz
167 -1.344126 2 Br fxxy 168 1.348795 2 Br fxxz
108 1.234909 1 Gd gxyyy 109 -1.239198 1 Gd gxyyz
Vector 128 Occ=0.000000D+00 E= 2.056596D+00
MO Center= 1.3D+00, -9.0D-09, -9.0D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.808315 2 Br s 130 -9.744599 2 Br px
136 -8.604187 2 Br px 8 7.091072 1 Gd s
121 -6.956109 2 Br s 157 -6.649592 2 Br dyy
159 -6.649592 2 Br dzz 123 6.501657 2 Br s
179 6.478321 2 Br fxyy 181 6.478321 2 Br fxzz
Vector 129 Occ=0.000000D+00 E= 2.114858D+00
MO Center= 1.7D+00, -4.4D-09, -3.9D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 19.765598 2 Br py 132 17.477445 2 Br pz
128 11.331410 2 Br py 129 10.019637 2 Br pz
134 -6.654897 2 Br py 182 -6.450459 2 Br fyyy
184 -6.450457 2 Br fyzz 177 -6.319479 2 Br fxxy
135 -5.884497 2 Br pz 167 -5.683712 2 Br fxxy
Vector 130 Occ=0.000000D+00 E= 2.114858D+00
MO Center= 1.7D+00, 2.4D-10, -2.7D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.765598 2 Br pz 131 -17.477445 2 Br py
129 11.331410 2 Br pz 128 -10.019637 2 Br py
135 -6.654897 2 Br pz 183 -6.450457 2 Br fyyz
185 -6.450459 2 Br fzzz 178 -6.319479 2 Br fxxz
134 5.884497 2 Br py 168 -5.683712 2 Br fxxz
Vector 131 Occ=0.000000D+00 E= 2.156525D+00
MO Center= -8.6D-01, 3.3D-10, 3.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.015378 1 Gd fyyz 99 -1.603413 1 Gd fyyz
91 -1.005099 1 Gd fzzz 69 -0.971270 1 Gd fyyz
90 0.887172 1 Gd fyzz 79 -0.619515 1 Gd fyyz
101 0.534475 1 Gd fzzz 100 -0.471749 1 Gd fyzz
71 0.323757 1 Gd fzzz 88 -0.295716 1 Gd fyyy
Vector 132 Occ=0.000000D+00 E= 2.156525D+00
MO Center= -8.6D-01, 3.0D-10, 3.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.015378 1 Gd fyzz 100 -1.603413 1 Gd fyzz
88 -1.005099 1 Gd fyyy 70 -0.971270 1 Gd fyzz
89 -0.887172 1 Gd fyyz 80 -0.619515 1 Gd fyzz
98 0.534475 1 Gd fyyy 99 0.471749 1 Gd fyyz
68 0.323757 1 Gd fyyy 91 0.295716 1 Gd fzzz
Vector 133 Occ=0.000000D+00 E= 2.214572D+00
MO Center= -8.1D-01, 2.7D-10, 2.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.161711 1 Gd fxyz 96 -3.092054 1 Gd fxyz
66 -1.627733 1 Gd fxyz 180 -1.330236 2 Br fxyz
76 -1.025262 1 Gd fxyz 170 0.970256 2 Br fxyz
106 -0.485347 1 Gd gxxyz 113 0.251162 1 Gd gyyyz
115 0.251162 1 Gd gyzzz 54 -0.188982 1 Gd dyz
Vector 134 Occ=0.000000D+00 E= 2.214572D+00
MO Center= -8.1D-01, 2.7D-10, 2.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.580856 1 Gd fxyy 87 -2.580856 1 Gd fxzz
95 -1.546026 1 Gd fxyy 97 1.546026 1 Gd fxzz
65 -0.813867 1 Gd fxyy 67 0.813867 1 Gd fxzz
179 -0.665118 2 Br fxyy 181 0.665118 2 Br fxzz
75 -0.512632 1 Gd fxyy 77 0.512632 1 Gd fxzz
Vector 135 Occ=0.000000D+00 E= 2.328341D+00
MO Center= 8.0D-01, -2.0D-09, -2.0D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.197460 2 Br s 130 14.934827 2 Br px
121 -11.724593 2 Br s 157 -11.242582 2 Br dyy
159 -11.242582 2 Br dzz 123 9.067025 2 Br s
127 8.561732 2 Br px 154 -8.460963 2 Br dxx
160 -7.293531 2 Br dxx 176 -7.019963 2 Br fxxx
Vector 136 Occ=0.000000D+00 E= 2.376433D+00
MO Center= -8.3D-01, -3.0D-09, -3.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.873112 1 Gd dxy 52 2.860208 1 Gd dxz
103 -2.599787 1 Gd gxxxy 104 -2.588111 1 Gd gxxxz
93 -2.365850 1 Gd fxxy 94 -2.355223 1 Gd fxxz
83 2.111345 1 Gd fxxy 84 2.101862 1 Gd fxxz
108 -1.449291 1 Gd gxyyy 109 -1.442782 1 Gd gxyyz
Vector 137 Occ=0.000000D+00 E= 2.376433D+00
MO Center= -8.3D-01, -5.8D-11, -6.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.860208 1 Gd dxy 52 -2.873112 1 Gd dxz
103 -2.588111 1 Gd gxxxy 104 2.599787 1 Gd gxxxz
93 -2.355223 1 Gd fxxy 94 2.365850 1 Gd fxxz
83 2.101862 1 Gd fxxy 84 -2.111345 1 Gd fxxz
108 -1.442782 1 Gd gxyyy 109 1.449292 1 Gd gxyyz
Vector 138 Occ=0.000000D+00 E= 2.414587D+00
MO Center= -1.9D-01, 2.4D-09, 2.4D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.002581 2 Br s 130 9.201329 2 Br px
127 5.348498 2 Br px 154 -3.980377 2 Br dxx
123 3.370336 2 Br s 133 -3.293131 2 Br px
179 -3.129342 2 Br fxyy 181 -3.129342 2 Br fxzz
121 -3.015673 2 Br s 169 -2.764284 2 Br fxyy
Vector 139 Occ=0.000000D+00 E= 2.660342D+00
MO Center= 2.2D-01, 2.5D-09, 2.5D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.786169 2 Br px 122 14.880485 2 Br s
127 11.262432 2 Br px 136 7.416559 2 Br px
53 6.897645 1 Gd dyy 55 6.897645 1 Gd dzz
114 -6.713926 1 Gd gyyzz 133 -6.556971 2 Br px
154 -6.562312 2 Br dxx 169 -6.317179 2 Br fxyy
Vector 140 Occ=0.000000D+00 E= 3.578493D+00
MO Center= -8.7D-01, -2.8D-08, -2.8D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.619875 1 Gd gyyzz 105 16.575096 1 Gd gxxyy
107 16.575096 1 Gd gxxzz 53 -12.894108 1 Gd dyy
55 -12.894108 1 Gd dzz 50 -9.755836 1 Gd dxx
112 9.309750 1 Gd gyyyy 116 9.309750 1 Gd gzzzz
6 7.970272 1 Gd s 9 -7.456865 1 Gd s
Vector 141 Occ=0.000000D+00 E= 3.781361D+00
MO Center= -8.8D-01, -4.8D-10, -4.8D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.478898 1 Gd dyz 106 -39.197464 1 Gd gxxyz
113 -39.247530 1 Gd gyyyz 115 -39.247530 1 Gd gyzzz
48 -16.866841 1 Gd dyz 42 3.254845 1 Gd dyz
60 -2.463109 1 Gd dyz 164 0.326312 2 Br dyz
158 -0.274165 2 Br dyz 36 -0.261620 1 Gd dyz
Vector 142 Occ=0.000000D+00 E= 3.781381D+00
MO Center= -8.8D-01, -1.3D-10, -1.3D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.239440 1 Gd dyy 55 -31.239440 1 Gd dzz
105 -19.598729 1 Gd gxxyy 107 19.598729 1 Gd gxxzz
112 -19.623759 1 Gd gyyyy 116 19.623759 1 Gd gzzzz
47 -8.433416 1 Gd dyy 49 8.433416 1 Gd dzz
41 1.627419 1 Gd dyy 43 -1.627419 1 Gd dzz
Vector 143 Occ=0.000000D+00 E= 4.150652D+00
MO Center= 7.1D-01, 2.6D-08, 2.6D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 28.113791 1 Gd px 130 19.151928 2 Br px
85 -14.640519 1 Gd fxyy 87 -14.640519 1 Gd fxzz
82 -14.407007 1 Gd fxxx 127 10.293973 2 Br px
17 -9.496681 1 Gd px 169 -6.954802 2 Br fxyy
171 -6.954802 2 Br fxzz 166 -6.795705 2 Br fxxx
Vector 144 Occ=0.000000D+00 E= 4.186266D+00
MO Center= -1.1D+00, 1.1D-08, 1.1D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 29.617331 1 Gd pz 21 29.379683 1 Gd py
52 20.468485 1 Gd dxz 51 20.304246 1 Gd dxy
84 -15.198337 1 Gd fxxz 83 -15.076386 1 Gd fxxy
89 -15.119607 1 Gd fyyz 91 -15.119607 1 Gd fzzz
88 -14.998288 1 Gd fyyy 90 -14.998288 1 Gd fyzz
Vector 145 Occ=0.000000D+00 E= 4.186266D+00
MO Center= -1.1D+00, -1.2D-10, -2.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 29.617333 1 Gd py 22 -29.379685 1 Gd pz
51 20.468483 1 Gd dxy 52 -20.304245 1 Gd dxz
83 -15.198337 1 Gd fxxy 84 15.076387 1 Gd fxxz
88 -15.119608 1 Gd fyyy 90 -15.119608 1 Gd fyzz
89 14.998289 1 Gd fyyz 91 14.998289 1 Gd fzzz
Vector 146 Occ=0.000000D+00 E= 4.192703D+00
MO Center= 1.2D+00, 3.0D-08, 3.0D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 24.156761 2 Br py 132 23.881717 2 Br pz
51 -13.077441 1 Gd dxy 52 -12.928543 1 Gd dxz
128 12.912181 2 Br py 129 12.765165 2 Br pz
21 12.385840 1 Gd py 22 12.244817 1 Gd pz
167 -8.826865 2 Br fxxy 168 -8.726364 2 Br fxxz
Vector 147 Occ=0.000000D+00 E= 4.192703D+00
MO Center= 1.2D+00, -1.9D-10, 1.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -24.156762 2 Br pz 131 23.881718 2 Br py
52 13.077443 1 Gd dxz 51 -12.928546 1 Gd dxy
129 -12.912181 2 Br pz 128 12.765166 2 Br py
22 -12.385836 1 Gd pz 21 12.244813 1 Gd py
168 8.826866 2 Br fxxz 167 -8.726365 2 Br fxxy
Vector 148 Occ=0.000000D+00 E= 4.287891D+00
MO Center= -3.3D-01, -6.2D-08, -6.2D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.954176 1 Gd px 82 -19.024616 1 Gd fxxx
85 -18.821480 1 Gd fxyy 87 -18.821480 1 Gd fxzz
17 -12.245829 1 Gd px 50 9.643819 1 Gd dxx
23 6.428708 1 Gd px 114 6.305316 1 Gd gyyzz
102 -5.687735 1 Gd gxxxx 122 5.027665 2 Br s
Vector 149 Occ=0.000000D+00 E= 4.369843D+00
MO Center= -1.2D-01, -1.4D-11, -1.9D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.099828 1 Gd dxy 52 -39.147522 1 Gd dxz
108 -24.545712 1 Gd gxyyy 109 24.575652 1 Gd gxyyz
110 -24.545711 1 Gd gxyzz 111 24.575654 1 Gd gxzzz
103 -24.086400 1 Gd gxxxy 104 24.115781 1 Gd gxxxz
131 13.238278 2 Br py 132 -13.254426 2 Br pz
Vector 150 Occ=0.000000D+00 E= 4.369843D+00
MO Center= -1.2D-01, 9.5D-09, 9.4D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.147522 1 Gd dxy 52 39.099828 1 Gd dxz
108 -24.575653 1 Gd gxyyy 109 -24.545711 1 Gd gxyyz
110 -24.575652 1 Gd gxyzz 111 -24.545712 1 Gd gxzzz
103 -24.115781 1 Gd gxxxy 104 -24.086400 1 Gd gxxxz
131 13.254426 2 Br py 132 13.238278 2 Br pz
Vector 151 Occ=0.000000D+00 E= 4.500024D+00
MO Center= 1.7D+00, 6.8D-09, 6.8D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 44.021349 2 Br px 127 23.764541 2 Br px
166 -15.368574 2 Br fxxx 169 -15.352059 2 Br fxyy
171 -15.352059 2 Br fxzz 122 12.545334 2 Br s
179 -12.433657 2 Br fxyy 181 -12.433657 2 Br fxzz
176 -11.927983 2 Br fxxx 20 -11.286660 1 Gd px
Vector 152 Occ=0.000000D+00 E= 5.197670D+00
MO Center= -5.6D-01, -1.6D-10, -1.6D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.331902 1 Gd dxx 102 -21.503912 1 Gd gxxxx
114 16.375606 1 Gd gyyzz 105 -14.074513 1 Gd gxxyy
107 -14.074513 1 Gd gxxzz 53 -11.577913 1 Gd dyy
55 -11.577913 1 Gd dzz 20 -8.324651 1 Gd px
112 8.187806 1 Gd gyyyy 116 8.187806 1 Gd gzzzz
Vector 153 Occ=0.000000D+00 E= 6.983411D+00
MO Center= -8.7D-01, -8.9D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.725517 1 Gd fyzz 79 2.622152 1 Gd fyyz
90 -1.883814 1 Gd fyzz 89 -1.812371 1 Gd fyyz
70 -1.504059 1 Gd fyzz 69 -1.447018 1 Gd fyyz
78 -0.908514 1 Gd fyyy 81 -0.874059 1 Gd fzzz
88 0.627914 1 Gd fyyy 91 0.604101 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 6.983411D+00
MO Center= -8.7D-01, -8.8D-10, -8.8D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.725517 1 Gd fyyz 80 -2.622152 1 Gd fyzz
89 -1.883814 1 Gd fyyz 90 1.812371 1 Gd fyzz
69 -1.504059 1 Gd fyyz 70 1.447018 1 Gd fyzz
81 -0.908514 1 Gd fzzz 78 0.874059 1 Gd fyyy
91 0.627914 1 Gd fzzz 88 -0.604101 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.013984D+00
MO Center= -8.6D-01, -6.0D-10, -6.0D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.201618 1 Gd fxyz 86 -4.355644 1 Gd fxyz
66 -3.404155 1 Gd fxyz 96 1.507459 1 Gd fxyz
180 0.324447 2 Br fxyz 170 -0.143019 2 Br fxyz
106 0.128722 1 Gd gxxyz 164 -0.080435 2 Br dyz
42 0.057460 1 Gd dyz 60 0.052731 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.013986D+00
MO Center= -8.6D-01, -5.3D-10, -5.3D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.100808 1 Gd fxyy 77 -3.100808 1 Gd fxzz
85 -2.177822 1 Gd fxyy 87 2.177822 1 Gd fxzz
65 -1.702078 1 Gd fxyy 67 1.702078 1 Gd fxzz
95 0.753729 1 Gd fxyy 97 -0.753729 1 Gd fxzz
179 0.162224 2 Br fxyy 181 -0.162224 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.106379D+00
MO Center= -9.1D-01, -1.6D-09, -1.6D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.803602 1 Gd fxxy 74 2.800715 1 Gd fxxz
83 -2.027758 1 Gd fxxy 84 -2.025670 1 Gd fxxz
63 -1.512898 1 Gd fxxy 64 -1.511340 1 Gd fxxz
93 1.024698 1 Gd fxxy 94 1.023643 1 Gd fxxz
78 -0.701651 1 Gd fyyy 79 -0.700945 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.106379D+00
MO Center= -9.1D-01, 5.1D-11, 5.1D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.800715 1 Gd fxxy 74 -2.803602 1 Gd fxxz
83 -2.025670 1 Gd fxxy 84 2.027758 1 Gd fxxz
63 -1.511340 1 Gd fxxy 64 1.512898 1 Gd fxxz
93 1.023643 1 Gd fxxy 94 -1.024698 1 Gd fxxz
78 -0.700928 1 Gd fyyy 79 0.701667 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.177579D+00
MO Center= -9.3D-01, -1.1D-09, -1.1D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.445405 1 Gd fxyy 77 2.445405 1 Gd fxzz
122 2.412038 2 Br s 85 -2.130800 1 Gd fxyy
87 -2.130800 1 Gd fxzz 72 -1.629776 1 Gd fxxx
26 -1.479510 1 Gd px 65 -1.301229 1 Gd fxyy
67 -1.301229 1 Gd fxzz 136 -1.284682 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.501256D+00
MO Center= -8.7D-01, 9.4D-10, 9.4D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.161267 1 Gd dyz 106 -8.709059 1 Gd gxxyz
113 -8.715171 1 Gd gyyyz 115 -8.715171 1 Gd gyzzz
48 -7.433643 1 Gd dyz 42 5.580955 1 Gd dyz
36 -2.513735 1 Gd dyz 60 -0.927991 1 Gd dyz
164 0.139501 2 Br dyz 158 -0.098656 2 Br dyz
Vector 161 Occ=0.000000D+00 E= 7.501257D+00
MO Center= -8.7D-01, 9.2D-10, 9.2D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.580679 1 Gd dyy 55 -7.580679 1 Gd dzz
105 -4.354558 1 Gd gxxyy 107 4.354558 1 Gd gxxzz
112 -4.357614 1 Gd gyyyy 116 4.357614 1 Gd gzzzz
47 -3.716834 1 Gd dyy 49 3.716834 1 Gd dzz
41 2.790480 1 Gd dyy 43 -2.790480 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 7.805214D+00
MO Center= -8.8D-01, 1.6D-07, 1.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.910872 1 Gd s 8 -24.070609 1 Gd s
114 17.223172 1 Gd gyyzz 105 16.190374 1 Gd gxxyy
107 16.190374 1 Gd gxxzz 47 10.302047 1 Gd dyy
49 10.302047 1 Gd dzz 44 9.500652 1 Gd dxx
53 -9.119546 1 Gd dyy 55 -9.119546 1 Gd dzz
Vector 163 Occ=0.000000D+00 E= 7.833823D+00
MO Center= -8.1D-01, -1.1D-07, -1.1D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.304953 1 Gd dxy 52 18.315821 1 Gd dxz
108 -10.916869 1 Gd gxyyy 109 -10.923351 1 Gd gxyyz
110 -10.916869 1 Gd gxyzz 111 -10.923351 1 Gd gxzzz
103 -10.573028 1 Gd gxxxy 104 -10.579306 1 Gd gxxxz
45 -7.406640 1 Gd dxy 46 -7.411038 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 7.833823D+00
MO Center= -8.1D-01, 3.8D-10, 3.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.315821 1 Gd dxy 52 -18.304953 1 Gd dxz
108 -10.923351 1 Gd gxyyy 109 10.916869 1 Gd gxyyz
110 -10.923351 1 Gd gxyzz 111 10.916869 1 Gd gxzzz
103 -10.579306 1 Gd gxxxy 104 10.573028 1 Gd gxxxz
45 -7.411038 1 Gd dxy 46 7.406640 1 Gd dxz
Vector 165 Occ=0.000000D+00 E= 9.160933D+00
MO Center= 9.3D-01, -1.3D-09, -1.3D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 38.881315 2 Br s 122 34.411599 2 Br s
119 30.176976 2 Br s 121 -17.106647 2 Br s
50 -15.990998 1 Gd dxx 157 -15.309595 2 Br dyy
159 -15.309595 2 Br dzz 20 -14.376060 1 Gd px
154 -14.361290 2 Br dxx 148 -11.207523 2 Br dxx
Vector 166 Occ=0.000000D+00 E= 9.564315D+00
MO Center= -8.4D-01, 1.7D-09, 1.7D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 146.729317 1 Gd px 82 -59.013809 1 Gd fxxx
85 -58.871791 1 Gd fxyy 87 -58.871791 1 Gd fxzz
17 -52.587063 1 Gd px 23 -17.594202 1 Gd px
120 10.976175 2 Br s 119 8.584406 2 Br s
122 8.152620 2 Br s 50 6.508583 1 Gd dxx
Vector 167 Occ=0.000000D+00 E= 9.566833D+00
MO Center= -8.6D-01, -4.1D-08, -4.2D-08, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 111.325624 1 Gd pz 21 107.090546 1 Gd py
84 -44.876656 1 Gd fxxz 89 -44.901658 1 Gd fyyz
91 -44.901660 1 Gd fzzz 83 -43.169447 1 Gd fxxy
88 -43.193500 1 Gd fyyy 90 -43.193498 1 Gd fyzz
19 -39.975793 1 Gd pz 18 -38.455024 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.566833D+00
MO Center= -8.6D-01, -7.0D-10, 8.9D-10, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 111.325624 1 Gd py 22 -107.090546 1 Gd pz
83 -44.876656 1 Gd fxxy 88 -44.901660 1 Gd fyyy
90 -44.901658 1 Gd fyzz 84 43.169447 1 Gd fxxz
89 43.193498 1 Gd fyyz 91 43.193500 1 Gd fzzz
18 -39.975793 1 Gd py 19 38.455024 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 1.014187D+01
MO Center= -2.4D-02, 1.6D-09, 1.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 50.164185 1 Gd px 50 -35.511300 1 Gd dxx
120 -25.297975 2 Br s 85 -22.304112 1 Gd fxyy
87 -22.304112 1 Gd fxzz 82 -21.391793 1 Gd fxxx
119 -20.007015 2 Br s 102 19.397102 1 Gd gxxxx
17 -18.984034 1 Gd px 105 15.122575 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.758840D+01
MO Center= -8.8D-01, 5.7D-08, 5.7D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.734187 1 Gd s 5 -26.925720 1 Gd s
8 -21.348036 1 Gd s 38 -13.313135 1 Gd dxx
41 -13.034067 1 Gd dyy 43 -13.034067 1 Gd dzz
105 12.652246 1 Gd gxxyy 107 12.652246 1 Gd gxxzz
44 11.050269 1 Gd dxx 114 11.102286 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.904970D+01
MO Center= -8.7D-01, -5.9D-08, -5.6D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 60.492543 1 Gd py 22 57.216763 1 Gd pz
83 -26.207608 1 Gd fxxy 88 -26.219356 1 Gd fyyy
90 -26.219355 1 Gd fyzz 84 -24.788419 1 Gd fxxz
89 -24.799530 1 Gd fyyz 91 -24.799530 1 Gd fzzz
73 -12.626552 1 Gd fxxy 78 -12.620709 1 Gd fyyy
Vector 172 Occ=0.000000D+00 E= 1.904970D+01
MO Center= -8.7D-01, 1.6D-09, -1.7D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -60.492543 1 Gd pz 21 57.216763 1 Gd py
84 26.207608 1 Gd fxxz 89 26.219355 1 Gd fyyz
91 26.219356 1 Gd fzzz 83 -24.788419 1 Gd fxxy
88 -24.799530 1 Gd fyyy 90 -24.799530 1 Gd fyzz
74 12.626552 1 Gd fxxz 79 12.620709 1 Gd fyyz
Vector 173 Occ=0.000000D+00 E= 1.909515D+01
MO Center= -8.4D-01, -1.5D-09, -1.5D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 85.039839 1 Gd px 82 -36.923033 1 Gd fxxx
85 -36.975837 1 Gd fxyy 87 -36.975837 1 Gd fxzz
72 -17.440462 1 Gd fxxx 75 -17.412637 1 Gd fxyy
77 -17.412637 1 Gd fxzz 14 7.060395 1 Gd px
23 -6.188825 1 Gd px 50 -2.203012 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.726434D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.106541 1 Gd s 32 -35.700217 1 Gd dxx
35 -35.734593 1 Gd dyy 37 -35.734593 1 Gd dzz
4 -33.643567 1 Gd s 3 20.536858 1 Gd s
38 -19.854488 1 Gd dxx 41 -19.706178 1 Gd dyy
43 -19.706178 1 Gd dzz 8 -18.004914 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.314606D+01
MO Center= -8.7D-01, 5.0D-09, 5.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 29.962607 1 Gd pz 18 29.287620 1 Gd py
74 -12.163266 1 Gd fxxz 79 -12.158966 1 Gd fyyz
81 -12.158966 1 Gd fzzz 73 -11.889256 1 Gd fxxy
78 -11.885053 1 Gd fyyy 80 -11.885053 1 Gd fyzz
22 -11.592832 1 Gd pz 21 -11.331673 1 Gd py
Vector 176 Occ=0.000000D+00 E= 5.314606D+01
MO Center= -8.7D-01, 5.9D-11, -5.7D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.962607 1 Gd py 19 -29.287620 1 Gd pz
73 -12.163266 1 Gd fxxy 78 -12.158966 1 Gd fyyy
80 -12.158966 1 Gd fyzz 74 11.889256 1 Gd fxxz
79 11.885053 1 Gd fyyz 81 11.885053 1 Gd fzzz
21 -11.592832 1 Gd py 22 11.331673 1 Gd pz
Vector 177 Occ=0.000000D+00 E= 5.325221D+01
MO Center= -8.6D-01, -8.2D-12, -8.3D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.484109 1 Gd px 72 -17.125885 1 Gd fxxx
75 -17.109843 1 Gd fxyy 77 -17.109843 1 Gd fxzz
20 -14.790681 1 Gd px 23 10.306880 1 Gd px
62 -6.756660 1 Gd fxxx 65 -6.760879 1 Gd fxyy
67 -6.760879 1 Gd fxzz 92 -3.756394 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.754792D+01
MO Center= 1.7D+00, 1.2D-12, 1.2D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.791085 2 Br s 142 -15.987984 2 Br dxx
145 -15.985185 2 Br dyy 147 -15.985185 2 Br dzz
118 15.377435 2 Br s 121 13.327700 2 Br s
120 5.487303 2 Br s 148 -4.080158 2 Br dxx
151 -4.097959 2 Br dyy 153 -4.097959 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.087051D+02
MO Center= -8.7D-01, -3.7D-10, -3.7D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.827896 1 Gd s 4 -49.899475 1 Gd s
32 -38.202378 1 Gd dxx 35 -38.221428 1 Gd dyy
37 -38.221428 1 Gd dzz 3 37.590179 1 Gd s
2 -18.615802 1 Gd s 5 15.702808 1 Gd s
38 -15.471922 1 Gd dxx 41 -15.387577 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.277686D+02
MO Center= -8.7D-01, 1.8D-13, -1.7D-13, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.491881 1 Gd py 22 -37.572540 1 Gd pz
18 -28.244665 1 Gd py 19 28.305430 1 Gd pz
15 19.086672 1 Gd py 16 -19.127734 1 Gd pz
63 15.615405 1 Gd fxxy 64 -15.649000 1 Gd fxxz
68 15.615708 1 Gd fyyy 69 -15.649303 1 Gd fyyz
Vector 181 Occ=0.000000D+00 E= 1.277686D+02
MO Center= -8.7D-01, -7.8D-11, -7.8D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.572540 1 Gd py 22 37.491881 1 Gd pz
18 -28.305430 1 Gd py 19 -28.244665 1 Gd pz
15 19.127734 1 Gd py 16 19.086672 1 Gd pz
63 15.649000 1 Gd fxxy 64 15.615405 1 Gd fxxz
68 15.649303 1 Gd fyyy 69 15.615708 1 Gd fyyz
Vector 182 Occ=0.000000D+00 E= 1.277947D+02
MO Center= -8.7D-01, 4.0D-12, 4.0D-12, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.679791 1 Gd px 17 -39.907306 1 Gd px
14 27.018591 1 Gd px 62 22.120011 1 Gd fxxx
65 22.120885 1 Gd fxyy 67 22.120885 1 Gd fxzz
82 -17.923009 1 Gd fxxx 85 -17.915966 1 Gd fxyy
87 -17.915966 1 Gd fxzz 23 -11.987586 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.566370D+02
MO Center= -8.7D-01, -5.1D-11, -5.1D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 59.965633 1 Gd s 3 33.680867 1 Gd s
4 -32.507285 1 Gd s 32 -20.531841 1 Gd dxx
35 -20.539764 1 Gd dyy 37 -20.539764 1 Gd dzz
2 -18.225954 1 Gd s 5 12.761178 1 Gd s
38 -7.337523 1 Gd dxx 41 -7.302007 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.635082D+02
MO Center= -8.7D-01, -2.6D-12, -2.6D-12, r^2= 1.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.035927 1 Gd s 3 27.935556 1 Gd s
4 -21.454798 1 Gd s 2 -18.314448 1 Gd s
32 -12.161574 1 Gd dxx 35 -12.165334 1 Gd dyy
37 -12.165334 1 Gd dzz 5 9.073276 1 Gd s
7 -4.045583 1 Gd s 38 -3.961083 1 Gd dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811968D+02
MO Center= 1.7D+00, 4.5D-15, 4.5D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.198308D+01
MO Center= 1.7D+00, 8.6D-12, 8.6D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969408 2 Br s 119 -0.059572 2 Br s
122 -0.053889 2 Br s 142 0.030770 2 Br dxx
145 0.030781 2 Br dyy 147 0.030781 2 Br dzz
120 -0.030585 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.589602D+01
MO Center= 1.7D+00, -4.6D-12, -4.6D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000397 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.589577D+01
MO Center= 1.7D+00, 1.9D-13, 2.0D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.707969 2 Br py 126 -0.706479 2 Br pz
Vector 5 Occ=1.000000D+00 E=-5.589577D+01
MO Center= 1.7D+00, -4.7D-12, -4.7D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.706479 2 Br py 126 0.707969 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.383045D+01
MO Center= -8.7D-01, -1.8D-09, -1.8D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.046181 1 Gd s 5 -0.984602 1 Gd s
3 -0.599236 1 Gd s 6 -0.371248 1 Gd s
2 0.163721 1 Gd s 1 -0.028070 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.630676D+00
MO Center= -8.7D-01, 1.9D-09, 1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.499682 1 Gd py 16 0.498996 1 Gd pz
12 0.193988 1 Gd py 13 0.193721 1 Gd pz
18 -0.077777 1 Gd py 19 -0.077670 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.630676D+00
MO Center= -8.7D-01, -1.1D-10, -1.1D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.498996 1 Gd py 16 -0.499682 1 Gd pz
12 0.193721 1 Gd py 13 -0.193988 1 Gd pz
18 -0.077670 1 Gd py 19 0.077777 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.625942D+00
MO Center= -8.7D-01, -1.0D-10, -1.0D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.706166 1 Gd px 11 0.274126 1 Gd px
17 -0.110130 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.569022D+00
MO Center= 1.7D+00, -4.2D-13, -3.9D-13, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940049 2 Br s 121 0.065555 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.438412D+00
MO Center= 1.7D+00, -2.8D-12, -2.8D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016086 2 Br px 130 0.082146 2 Br px
133 0.032016 2 Br px 169 -0.029693 2 Br fxyy
171 -0.029693 2 Br fxzz 166 -0.029169 2 Br fxxx
179 -0.025110 2 Br fxyy 181 -0.025110 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.437355D+00
MO Center= 1.7D+00, 1.6D-11, 1.6D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.715282 2 Br py 129 0.706037 2 Br pz
131 0.044149 2 Br py 132 0.043579 2 Br pz
134 0.027131 2 Br py 135 0.026781 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.437355D+00
MO Center= 1.7D+00, 1.5D-13, 3.2D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -0.715282 2 Br pz 128 0.706037 2 Br py
132 -0.044149 2 Br pz 131 0.043579 2 Br py
135 -0.027131 2 Br pz 134 0.026781 2 Br py
Vector 14 Occ=1.000000D+00 E=-5.136983D+00
MO Center= -8.7D-01, 6.7D-12, 6.7D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.241774 1 Gd dyz 42 0.528200 1 Gd dyz
48 0.135855 1 Gd dyz
Vector 15 Occ=1.000000D+00 E=-5.136983D+00
MO Center= -8.7D-01, 9.7D-12, 9.7D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.620887 1 Gd dyy 37 -0.620887 1 Gd dzz
41 0.264100 1 Gd dyy 43 -0.264100 1 Gd dzz
47 0.067928 1 Gd dyy 49 -0.067928 1 Gd dzz
Vector 16 Occ=1.000000D+00 E=-5.133511D+00
MO Center= -8.7D-01, -3.8D-12, -3.9D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.878846 1 Gd dxy 34 0.877423 1 Gd dxz
39 0.374022 1 Gd dxy 40 0.373416 1 Gd dxz
45 0.095179 1 Gd dxy 46 0.095025 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.133511D+00
MO Center= -8.7D-01, -7.2D-11, -7.2D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.877423 1 Gd dxy 34 -0.878846 1 Gd dxz
39 0.373416 1 Gd dxy 40 -0.374022 1 Gd dxz
45 0.095025 1 Gd dxy 46 -0.095179 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.132001D+00
MO Center= -8.7D-01, -3.5D-11, -3.5D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.717251 1 Gd dxx 35 -0.358421 1 Gd dyy
37 -0.358421 1 Gd dzz 38 0.305351 1 Gd dxx
41 -0.152591 1 Gd dyy 43 -0.152591 1 Gd dzz
44 0.076586 1 Gd dxx 47 -0.038439 1 Gd dyy
49 -0.038439 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.642589D+00
MO Center= 1.7D+00, -1.6D-11, -1.6D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965934 2 Br dxx 145 -0.483102 2 Br dyy
147 -0.483102 2 Br dzz 148 0.084460 2 Br dxx
151 -0.042973 2 Br dyy 153 -0.042973 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.642100D+00
MO Center= 1.7D+00, 2.8D-10, 2.7D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.190344 2 Br dxy 144 1.176275 2 Br dxz
149 0.104268 2 Br dxy 150 0.103036 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.642100D+00
MO Center= 1.7D+00, -2.5D-12, 7.9D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.190344 2 Br dxz 143 1.176275 2 Br dxy
150 -0.104268 2 Br dxz 149 0.103036 2 Br dxy
Vector 22 Occ=1.000000D+00 E=-2.641228D+00
MO Center= 1.7D+00, -6.3D-12, -6.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673785 2 Br dyz 152 0.145984 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.641228D+00
MO Center= 1.7D+00, -6.5D-12, -6.5D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836893 2 Br dyy 147 -0.836893 2 Br dzz
151 0.072992 2 Br dyy 153 -0.072992 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-1.928371D+00
MO Center= -8.7D-01, 1.1D-08, 1.1D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.710236 1 Gd s 4 -0.568408 1 Gd s
8 -0.556940 1 Gd s 6 0.294836 1 Gd s
3 0.279646 1 Gd s 44 -0.164269 1 Gd dxx
47 -0.163154 1 Gd dyy 49 -0.163154 1 Gd dzz
7 -0.131343 1 Gd s 38 -0.091246 1 Gd dxx
Vector 25 Occ=1.000000D+00 E=-1.102438D+00
MO Center= -7.9D-01, -9.0D-10, -9.0D-10, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.822985 1 Gd px 14 0.447454 1 Gd px
23 0.365173 1 Gd px 17 0.238407 1 Gd px
11 0.131703 1 Gd px 82 -0.114413 1 Gd fxxx
85 -0.108029 1 Gd fxyy 87 -0.108029 1 Gd fxzz
120 0.079406 2 Br s 122 0.063782 2 Br s
Vector 26 Occ=1.000000D+00 E=-1.099936D+00
MO Center= -8.7D-01, -1.5D-08, -1.5D-08, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.581233 1 Gd py 22 0.579287 1 Gd pz
15 0.325487 1 Gd py 16 0.324397 1 Gd pz
24 0.252345 1 Gd py 25 0.251500 1 Gd pz
18 0.181578 1 Gd py 19 0.180970 1 Gd pz
12 0.095808 1 Gd py 13 0.095488 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.099936D+00
MO Center= -8.7D-01, 6.3D-11, 1.5D-11, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.579287 1 Gd py 22 -0.581233 1 Gd pz
15 0.324397 1 Gd py 16 -0.325487 1 Gd pz
24 0.251500 1 Gd py 25 -0.252345 1 Gd pz
18 0.180970 1 Gd py 19 -0.181578 1 Gd pz
12 0.095488 1 Gd py 13 -0.095808 1 Gd pz
Vector 28 Occ=1.000000D+00 E=-8.443642D-01
MO Center= 1.5D+00, 7.0D-11, 7.0D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.618547 2 Br s 122 0.462958 2 Br s
121 0.242740 2 Br s 20 -0.178614 1 Gd px
50 0.103718 1 Gd dxx 14 -0.095495 1 Gd px
123 0.092006 2 Br s 23 -0.071213 1 Gd px
8 -0.069885 1 Gd s 157 -0.057532 2 Br dyy
Vector 29 Occ=1.000000D+00 E=-4.554871D-01
MO Center= 1.4D+00, 1.1D-09, 1.1D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.412007 1 Gd dxx 130 -0.365619 2 Br px
133 -0.332683 2 Br px 8 -0.269619 1 Gd s
136 -0.160265 2 Br px 105 -0.126574 1 Gd gxxyy
107 -0.126574 1 Gd gxxzz 56 0.119176 1 Gd dxx
5 0.112722 1 Gd s 102 -0.112366 1 Gd gxxxx
Vector 30 Occ=1.000000D+00 E=-4.348134D-01
MO Center= 1.5D+00, 1.2D-09, 1.2D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.282283 2 Br py 132 0.277461 2 Br pz
51 0.256478 1 Gd dxy 52 0.252097 1 Gd dxz
134 0.236842 2 Br py 135 0.232797 2 Br pz
137 0.171397 2 Br py 138 0.168469 2 Br pz
108 -0.083860 1 Gd gxyyy 110 -0.083860 1 Gd gxyzz
Vector 31 Occ=1.000000D+00 E=-4.348134D-01
MO Center= 1.5D+00, 3.1D-10, 3.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.282283 2 Br pz 131 0.277461 2 Br py
52 -0.256478 1 Gd dxz 51 0.252097 1 Gd dxy
135 -0.236842 2 Br pz 134 0.232797 2 Br py
138 -0.171397 2 Br pz 137 0.168469 2 Br py
109 0.083860 1 Gd gxyyz 111 0.083860 1 Gd gxzzz
Vector 32 Occ=0.000000D+00 E=-3.067510D-01
MO Center= -8.7D-01, -2.6D-11, -2.6D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.056127 1 Gd fyzz 69 1.036435 1 Gd fyyz
80 0.546303 1 Gd fyzz 79 0.536117 1 Gd fyyz
90 0.436331 1 Gd fyzz 89 0.428195 1 Gd fyyz
68 -0.352053 1 Gd fyyy 71 -0.345489 1 Gd fzzz
100 0.248914 1 Gd fyzz 99 0.244272 1 Gd fyyz
Vector 33 Occ=0.000000D+00 E=-3.067510D-01
MO Center= -8.7D-01, 5.0D-11, 5.2D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.056127 1 Gd fyyz 70 -1.036435 1 Gd fyzz
79 0.546303 1 Gd fyyz 80 -0.536117 1 Gd fyzz
89 0.436331 1 Gd fyyz 90 -0.428195 1 Gd fyzz
71 -0.352054 1 Gd fzzz 68 0.345489 1 Gd fyyy
99 0.248914 1 Gd fyyz 100 -0.244272 1 Gd fyzz
Vector 34 Occ=0.000000D+00 E=-3.042056D-01
MO Center= -8.7D-01, 5.2D-11, 4.8D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.411842 1 Gd fxyz 76 1.247096 1 Gd fxyz
86 0.996066 1 Gd fxyz 96 0.571215 1 Gd fxyz
54 -0.051019 1 Gd dyz 164 0.036823 2 Br dyz
180 -0.034921 2 Br fxyz 60 -0.031508 1 Gd dyz
Vector 35 Occ=0.000000D+00 E=-3.042049D-01
MO Center= -8.7D-01, -2.6D-10, -2.6D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.205920 1 Gd fxyy 67 -1.205920 1 Gd fxzz
75 0.623548 1 Gd fxyy 77 -0.623548 1 Gd fxzz
85 0.498033 1 Gd fxyy 87 -0.498033 1 Gd fxzz
95 0.285608 1 Gd fxyy 97 -0.285608 1 Gd fxzz
53 -0.025512 1 Gd dyy 55 0.025512 1 Gd dzz
Vector 36 Occ=0.000000D+00 E=-3.017853D-01
MO Center= -8.8D-01, 3.4D-08, 3.4D-08, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.893652 1 Gd fxyy 67 0.893652 1 Gd fxzz
62 -0.595995 1 Gd fxxx 75 0.460090 1 Gd fxyy
77 0.460090 1 Gd fxzz 85 0.378355 1 Gd fxyy
87 0.378355 1 Gd fxzz 72 -0.306565 1 Gd fxxx
8 -0.244937 1 Gd s 82 -0.243961 1 Gd fxxx
Vector 37 Occ=0.000000D+00 E=-3.014927D-01
MO Center= -8.8D-01, -1.9D-08, -1.8D-08, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.073828 1 Gd fxxy 64 1.071080 1 Gd fxxz
73 0.554416 1 Gd fxxy 74 0.552997 1 Gd fxxz
83 0.452402 1 Gd fxxy 84 0.451244 1 Gd fxxz
68 -0.268475 1 Gd fyyy 69 -0.267831 1 Gd fyyz
70 -0.268518 1 Gd fyzz 71 -0.267788 1 Gd fzzz
Vector 38 Occ=0.000000D+00 E=-3.014927D-01
MO Center= -8.8D-01, 3.6D-09, 3.6D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.071080 1 Gd fxxy 64 -1.073828 1 Gd fxxz
73 0.552997 1 Gd fxxy 74 -0.554416 1 Gd fxxz
83 0.451244 1 Gd fxxy 84 -0.452402 1 Gd fxxz
68 -0.267788 1 Gd fyyy 69 0.268518 1 Gd fyyz
70 -0.267831 1 Gd fyzz 71 0.268475 1 Gd fzzz
Vector 39 Occ=0.000000D+00 E=-2.846605D-01
MO Center= -1.1D+00, 1.2D-08, 1.2D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.659932 1 Gd s 9 -0.602166 1 Gd s
53 -0.494301 1 Gd dyy 55 -0.494301 1 Gd dzz
114 0.317877 1 Gd gyyzz 5 -0.238886 1 Gd s
65 0.232124 1 Gd fxyy 67 0.232124 1 Gd fxzz
26 0.214862 1 Gd px 56 0.173480 1 Gd dxx
Vector 40 Occ=0.000000D+00 E=-2.505794D-01
MO Center= -8.4D-01, -8.5D-10, -8.3D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.728927 1 Gd dyz 60 0.800798 1 Gd dyz
106 -0.498603 1 Gd gxxyz 113 -0.500890 1 Gd gyyyz
115 -0.500890 1 Gd gyzzz 36 -0.353775 1 Gd dyz
48 0.115141 1 Gd dyz 66 0.070567 1 Gd fxyz
164 0.052908 2 Br dyz 180 -0.038724 2 Br fxyz
Vector 41 Occ=0.000000D+00 E=-2.505792D-01
MO Center= -8.4D-01, -9.9D-10, -9.9D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.864466 1 Gd dyy 55 -0.864466 1 Gd dzz
59 0.400398 1 Gd dyy 61 -0.400398 1 Gd dzz
105 -0.249303 1 Gd gxxyy 107 0.249303 1 Gd gxxzz
112 -0.250446 1 Gd gyyyy 116 0.250446 1 Gd gzzzz
35 -0.176888 1 Gd dyy 37 0.176888 1 Gd dzz
Vector 42 Occ=0.000000D+00 E=-2.416764D-01
MO Center= -8.2D-01, 1.5D-08, 1.5D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.170116 1 Gd dxy 52 1.166829 1 Gd dxz
57 0.574479 1 Gd dxy 58 0.572865 1 Gd dxz
103 -0.337253 1 Gd gxxxy 104 -0.336306 1 Gd gxxxz
108 -0.337934 1 Gd gxyyy 109 -0.336984 1 Gd gxyyz
110 -0.337934 1 Gd gxyzz 111 -0.336985 1 Gd gxzzz
Vector 43 Occ=0.000000D+00 E=-2.416764D-01
MO Center= -8.2D-01, 5.1D-09, 5.1D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.166829 1 Gd dxy 52 -1.170116 1 Gd dxz
57 0.572865 1 Gd dxy 58 -0.574479 1 Gd dxz
103 -0.336306 1 Gd gxxxy 104 0.337253 1 Gd gxxxz
108 -0.336985 1 Gd gxyyy 109 0.337934 1 Gd gxyyz
110 -0.336984 1 Gd gxyzz 111 0.337934 1 Gd gxzzz
Vector 44 Occ=0.000000D+00 E=-2.230394D-01
MO Center= -1.6D+00, 3.5D-09, 3.4D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.767594 1 Gd dxx 56 0.522709 1 Gd dxx
123 0.403249 2 Br s 29 -0.337630 1 Gd px
20 0.334605 1 Gd px 26 -0.268256 1 Gd px
136 0.264406 2 Br px 102 -0.204265 1 Gd gxxxx
53 -0.201550 1 Gd dyy 55 -0.201550 1 Gd dzz
Vector 45 Occ=0.000000D+00 E=-1.630118D-01
MO Center= -7.5D-01, -6.1D-08, -6.1D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.426594 1 Gd py 28 0.424943 1 Gd pz
30 0.393498 1 Gd py 31 0.391975 1 Gd pz
21 -0.229763 1 Gd py 22 -0.228874 1 Gd pz
51 0.224667 1 Gd dxy 52 0.223798 1 Gd dxz
24 -0.114566 1 Gd py 25 -0.114123 1 Gd pz
Vector 46 Occ=0.000000D+00 E=-1.630118D-01
MO Center= -7.5D-01, -4.3D-09, -4.5D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.424943 1 Gd py 28 -0.426594 1 Gd pz
30 0.391975 1 Gd py 31 -0.393498 1 Gd pz
21 -0.228874 1 Gd py 22 0.229763 1 Gd pz
51 0.223798 1 Gd dxy 52 -0.224667 1 Gd dxz
24 -0.114123 1 Gd py 25 0.114566 1 Gd pz
Vector 47 Occ=0.000000D+00 E=-1.157779D-01
MO Center= 1.3D+00, 3.0D-09, 3.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.978426 1 Gd s 9 -0.862407 1 Gd s
29 0.779062 1 Gd px 122 -0.669045 2 Br s
50 0.615290 1 Gd dxx 56 0.548585 1 Gd dxx
26 0.343094 1 Gd px 139 0.295416 2 Br px
120 -0.224610 2 Br s 102 -0.164227 1 Gd gxxxx
Vector 48 Occ=0.000000D+00 E=-7.894192D-02
MO Center= -2.3D+00, 8.0D-08, 8.0D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.021414 1 Gd s 10 -2.583957 1 Gd s
53 -1.735395 1 Gd dyy 55 -1.735395 1 Gd dzz
59 -1.570517 1 Gd dyy 61 -1.570517 1 Gd dzz
50 -1.479687 1 Gd dxx 56 -1.429339 1 Gd dxx
114 0.903627 1 Gd gyyzz 105 0.824985 1 Gd gxxyy
Vector 49 Occ=0.000000D+00 E=-5.737319D-02
MO Center= 2.1D+00, -2.3D-08, -2.3D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.053367 2 Br py 141 1.047906 2 Br pz
137 -0.417365 2 Br py 138 -0.415202 2 Br pz
131 -0.394650 2 Br py 132 -0.392604 2 Br pz
27 -0.278936 1 Gd py 28 -0.277489 1 Gd pz
30 -0.232020 1 Gd py 31 -0.230817 1 Gd pz
Vector 50 Occ=0.000000D+00 E=-5.737319D-02
MO Center= 2.1D+00, 5.0D-10, 3.8D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.053367 2 Br pz 140 1.047906 2 Br py
138 0.417365 2 Br pz 137 -0.415202 2 Br py
132 0.394650 2 Br pz 131 -0.392604 2 Br py
28 0.278936 1 Gd pz 27 -0.277489 1 Gd py
31 0.232020 1 Gd pz 30 -0.230817 1 Gd py
Vector 51 Occ=0.000000D+00 E=-4.166100D-02
MO Center= 1.4D+00, 2.7D-11, 2.7D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.295170 2 Br s 29 -1.592795 1 Gd px
10 -1.508769 1 Gd s 139 0.826397 2 Br px
9 0.790476 1 Gd s 160 -0.637507 2 Br dxx
130 -0.569105 2 Br px 26 0.447636 1 Gd px
163 -0.429838 2 Br dyy 165 -0.429838 2 Br dzz
Vector 52 Occ=0.000000D+00 E=-2.758510D-02
MO Center= 1.3D+00, -2.7D-08, -2.7D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.388356 2 Br s 10 -3.328358 1 Gd s
139 -2.427255 2 Br px 29 -2.335075 1 Gd px
9 -2.261087 1 Gd s 160 -1.205541 2 Br dxx
122 -1.079229 2 Br s 163 -0.996140 2 Br dyy
165 -0.996140 2 Br dzz 56 0.749942 1 Gd dxx
Vector 53 Occ=0.000000D+00 E=-1.531166D-02
MO Center= -1.4D+00, 1.2D-09, 1.2D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.325989 1 Gd py 31 1.321586 1 Gd pz
27 -1.147853 1 Gd py 28 -1.144041 1 Gd pz
140 -0.586555 2 Br py 141 -0.584607 2 Br pz
83 0.247644 1 Gd fxxy 84 0.246822 1 Gd fxxz
51 0.242917 1 Gd dxy 52 0.242111 1 Gd dxz
Vector 54 Occ=0.000000D+00 E=-1.531166D-02
MO Center= -1.4D+00, 1.3D-10, 1.2D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.321586 1 Gd py 31 -1.325989 1 Gd pz
27 -1.144041 1 Gd py 28 1.147853 1 Gd pz
140 -0.584607 2 Br py 141 0.586555 2 Br pz
83 0.246822 1 Gd fxxy 84 -0.247644 1 Gd fxxz
51 0.242111 1 Gd dxy 52 -0.242917 1 Gd dxz
Vector 55 Occ=0.000000D+00 E= 1.785105D-03
MO Center= 1.5D+00, -2.2D-10, -2.2D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.777035 2 Br dyy 165 -0.777035 2 Br dzz
53 -0.487306 1 Gd dyy 55 0.487306 1 Gd dzz
105 0.203056 1 Gd gxxyy 107 -0.203056 1 Gd gxxzz
112 0.183404 1 Gd gyyyy 116 -0.183404 1 Gd gzzzz
151 0.107380 2 Br dyy 153 -0.107380 2 Br dzz
Vector 56 Occ=0.000000D+00 E= 1.785113D-03
MO Center= 1.5D+00, -2.4D-10, -2.4D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.554069 2 Br dyz 54 -0.974614 1 Gd dyz
106 0.406113 1 Gd gxxyz 113 0.366810 1 Gd gyyyz
115 0.366810 1 Gd gyzzz 152 0.214760 2 Br dyz
66 -0.193575 1 Gd fxyz 96 0.187627 1 Gd fxyz
146 -0.184430 2 Br dyz 180 -0.172590 2 Br fxyz
Vector 57 Occ=0.000000D+00 E= 2.019448D-02
MO Center= -1.9D-01, 9.2D-09, 9.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.683494 1 Gd s 26 -2.844102 1 Gd px
50 -1.880515 1 Gd dxx 56 -1.715655 1 Gd dxx
136 -1.672782 2 Br px 122 1.554363 2 Br s
59 -1.265273 1 Gd dyy 61 -1.265273 1 Gd dzz
29 1.255374 1 Gd px 53 -1.127350 1 Gd dyy
Vector 58 Occ=0.000000D+00 E= 8.649832D-02
MO Center= 1.3D+00, -3.4D-07, -3.4D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.471271 2 Br dxy 162 1.463528 2 Br dxz
51 0.989973 1 Gd dxy 52 0.984763 1 Gd dxz
27 0.912251 1 Gd py 28 0.907450 1 Gd pz
103 -0.348488 1 Gd gxxxy 104 -0.346654 1 Gd gxxxz
57 0.340012 1 Gd dxy 58 0.338222 1 Gd dxz
Vector 59 Occ=0.000000D+00 E= 8.649832D-02
MO Center= 1.3D+00, 5.3D-10, -1.4D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -1.471271 2 Br dxz 161 1.463528 2 Br dxy
52 -0.989973 1 Gd dxz 51 0.984763 1 Gd dxy
28 -0.912251 1 Gd pz 27 0.907450 1 Gd py
104 0.348488 1 Gd gxxxz 103 -0.346654 1 Gd gxxxy
58 -0.340012 1 Gd dxz 57 0.338222 1 Gd dxy
Vector 60 Occ=0.000000D+00 E= 9.051429D-02
MO Center= -1.2D+00, 2.9D-07, 2.9D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 35.619002 1 Gd s 53 -11.005456 1 Gd dyy
55 -11.005456 1 Gd dzz 50 -10.485875 1 Gd dxx
59 -8.932292 1 Gd dyy 61 -8.932292 1 Gd dzz
56 -8.676903 1 Gd dxx 8 7.359669 1 Gd s
114 5.927716 1 Gd gyyzz 105 5.736532 1 Gd gxxyy
Vector 61 Occ=0.000000D+00 E= 1.263442D-01
MO Center= 2.5D+00, 3.1D-09, 3.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.010772 2 Br s 26 -4.880029 1 Gd px
9 -4.662744 1 Gd s 139 -2.949706 2 Br px
56 -2.605295 1 Gd dxx 160 2.082531 2 Br dxx
136 -1.734389 2 Br px 10 -1.542519 1 Gd s
130 1.142691 2 Br px 176 -0.958813 2 Br fxxx
Vector 62 Occ=0.000000D+00 E= 1.523584D-01
MO Center= -8.5D-01, 2.7D-09, 2.7D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.076068 1 Gd dyz 60 -2.072738 1 Gd dyz
113 -1.638027 1 Gd gyyyz 115 -1.638027 1 Gd gyzzz
106 -1.618410 1 Gd gxxyz 164 0.486506 2 Br dyz
48 -0.477883 1 Gd dyz 36 -0.372156 1 Gd dyz
96 0.188810 1 Gd fxyz 42 0.135972 1 Gd dyz
Vector 63 Occ=0.000000D+00 E= 1.523589D-01
MO Center= -8.5D-01, 2.6D-09, 2.6D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.038035 1 Gd dyy 55 -2.038035 1 Gd dzz
59 -1.036369 1 Gd dyy 61 1.036369 1 Gd dzz
112 -0.819014 1 Gd gyyyy 116 0.819014 1 Gd gzzzz
105 -0.809206 1 Gd gxxyy 107 0.809206 1 Gd gxxzz
163 0.243253 2 Br dyy 165 -0.243253 2 Br dzz
Vector 64 Occ=0.000000D+00 E= 1.669680D-01
MO Center= 1.4D+00, -8.4D-08, -8.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.622529 2 Br py 138 2.605673 2 Br pz
131 2.020220 2 Br py 132 2.007236 2 Br pz
177 -1.553206 2 Br fxxy 178 -1.543223 2 Br fxxz
182 -1.380729 2 Br fyyy 184 -1.380729 2 Br fyzz
183 -1.371855 2 Br fyyz 185 -1.371855 2 Br fzzz
Vector 65 Occ=0.000000D+00 E= 1.669680D-01
MO Center= 1.4D+00, 1.3D-09, 8.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.622529 2 Br pz 137 2.605673 2 Br py
132 -2.020220 2 Br pz 131 2.007236 2 Br py
178 1.553206 2 Br fxxz 177 -1.543223 2 Br fxxy
183 1.380729 2 Br fyyz 185 1.380729 2 Br fzzz
182 -1.371855 2 Br fyyy 184 -1.371855 2 Br fyzz
Vector 66 Occ=0.000000D+00 E= 1.732378D-01
MO Center= 1.1D+00, 1.1D-07, 1.1D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.060036 2 Br s 163 -3.645856 2 Br dyy
165 -3.645856 2 Br dzz 160 -3.571256 2 Br dxx
10 -3.016654 1 Gd s 29 -1.914619 1 Gd px
139 -1.891658 2 Br px 56 1.621927 1 Gd dxx
9 -1.581305 1 Gd s 154 -1.437447 2 Br dxx
Vector 67 Occ=0.000000D+00 E= 1.883137D-01
MO Center= -6.4D-01, 5.9D-10, 5.7D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.130610 1 Gd dxy 52 2.123289 1 Gd dxz
57 -2.119962 1 Gd dxy 58 -2.112677 1 Gd dxz
137 1.840126 2 Br py 138 1.833803 2 Br pz
161 -0.921012 2 Br dxy 162 -0.917848 2 Br dxz
103 -0.863512 1 Gd gxxxy 104 -0.860545 1 Gd gxxxz
Vector 68 Occ=0.000000D+00 E= 1.883137D-01
MO Center= -6.4D-01, -4.0D-09, -4.0D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.123289 1 Gd dxy 52 -2.130610 1 Gd dxz
57 -2.112677 1 Gd dxy 58 2.119962 1 Gd dxz
137 1.833803 2 Br py 138 -1.840126 2 Br pz
161 -0.917848 2 Br dxy 162 0.921012 2 Br dxz
103 -0.860545 1 Gd gxxxy 104 0.863512 1 Gd gxxxz
Vector 69 Occ=0.000000D+00 E= 2.175852D-01
MO Center= -4.2D-01, -7.2D-11, -7.3D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.847180 1 Gd s 123 -5.522615 2 Br s
50 -4.123592 1 Gd dxx 59 -2.747180 1 Gd dyy
61 -2.747180 1 Gd dzz 160 2.059977 2 Br dxx
53 -1.781639 1 Gd dyy 55 -1.781639 1 Gd dzz
29 1.633525 1 Gd px 8 1.570281 1 Gd s
Vector 70 Occ=0.000000D+00 E= 3.086057D-01
MO Center= 2.6D-02, -3.3D-08, -3.3D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.372014 2 Br px 26 11.509831 1 Gd px
56 9.166369 1 Gd dxx 122 -7.910310 2 Br s
160 -6.197490 2 Br dxx 53 4.605523 1 Gd dyy
55 4.605523 1 Gd dzz 50 4.062404 1 Gd dxx
9 -3.306866 1 Gd s 179 -3.075320 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 3.888399D-01
MO Center= 7.8D-01, 4.9D-08, 4.9D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.111791 1 Gd py 22 2.104188 1 Gd pz
161 -1.646216 2 Br dxy 162 -1.640289 2 Br dxz
93 -1.559480 1 Gd fxxy 94 -1.553865 1 Gd fxxz
24 1.336538 1 Gd py 25 1.331727 1 Gd pz
88 -1.213240 1 Gd fyyy 89 -1.208873 1 Gd fyyz
Vector 72 Occ=0.000000D+00 E= 3.888399D-01
MO Center= 7.8D-01, 6.2D-11, 2.3D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.104188 1 Gd py 22 -2.111791 1 Gd pz
161 -1.640289 2 Br dxy 162 1.646216 2 Br dxz
93 -1.553865 1 Gd fxxy 94 1.559480 1 Gd fxxz
24 1.331727 1 Gd py 25 -1.336538 1 Gd pz
88 -1.208872 1 Gd fyyy 89 1.213240 1 Gd fyyz
Vector 73 Occ=0.000000D+00 E= 4.069760D-01
MO Center= 9.5D-01, -7.6D-09, -7.6D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.722699 1 Gd s 136 6.655735 2 Br px
26 5.020778 1 Gd px 123 -4.677825 2 Br s
59 -4.514344 1 Gd dyy 61 -4.514344 1 Gd dzz
160 -4.143435 2 Br dxx 8 -3.427952 1 Gd s
20 -2.121262 1 Gd px 122 -1.890188 2 Br s
Vector 74 Occ=0.000000D+00 E= 4.109080D-01
MO Center= 1.6D+00, 4.7D-11, 4.7D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.084263 2 Br dyy 159 -1.084263 2 Br dzz
163 -0.965495 2 Br dyy 165 0.965495 2 Br dzz
179 -0.416871 2 Br fxyy 181 0.416871 2 Br fxzz
95 0.341956 1 Gd fxyy 97 -0.341956 1 Gd fxzz
59 0.170631 1 Gd dyy 61 -0.170631 1 Gd dzz
Vector 75 Occ=0.000000D+00 E= 4.109080D-01
MO Center= 1.6D+00, 5.5D-11, 5.5D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.168524 2 Br dyz 164 -1.930989 2 Br dyz
180 -0.833746 2 Br fxyz 96 0.683918 1 Gd fxyz
60 0.341262 1 Gd dyz 146 -0.323557 2 Br dyz
66 -0.178833 1 Gd fxyz 152 0.135483 2 Br dyz
86 -0.107716 1 Gd fxyz 106 0.103080 1 Gd gxxyz
Vector 76 Occ=0.000000D+00 E= 4.444475D-01
MO Center= 2.5D-01, -5.0D-10, -5.0D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.839574 1 Gd fxyz 180 -2.102642 2 Br fxyz
66 -0.803918 1 Gd fxyz 158 -0.635363 2 Br dyz
86 -0.417495 1 Gd fxyz 170 0.268235 2 Br fxyz
164 0.259273 2 Br dyz 76 -0.236814 1 Gd fxyz
146 0.134450 2 Br dyz 60 -0.122526 1 Gd dyz
Vector 77 Occ=0.000000D+00 E= 4.444476D-01
MO Center= 2.5D-01, -4.9D-10, -4.9D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.419787 1 Gd fxyy 97 -1.419787 1 Gd fxzz
179 -1.051323 2 Br fxyy 181 1.051323 2 Br fxzz
65 -0.401959 1 Gd fxyy 67 0.401959 1 Gd fxzz
157 -0.317679 2 Br dyy 159 0.317679 2 Br dzz
85 -0.208748 1 Gd fxyy 87 0.208748 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 4.635075D-01
MO Center= -9.3D-01, 7.9D-08, 7.9D-08, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 22.424262 1 Gd s 56 -9.029972 1 Gd dxx
59 -7.556028 1 Gd dyy 61 -7.556028 1 Gd dzz
53 -4.431028 1 Gd dyy 55 -4.431028 1 Gd dzz
50 -4.232104 1 Gd dxx 136 -3.362950 2 Br px
20 3.101355 1 Gd px 160 2.466035 2 Br dxx
Vector 79 Occ=0.000000D+00 E= 4.709241D-01
MO Center= -9.5D-02, -1.0D-07, -1.0D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.445306 1 Gd py 22 3.429894 1 Gd pz
24 2.233237 1 Gd py 25 2.223247 1 Gd pz
98 -2.039295 1 Gd fyyy 100 -2.039261 1 Gd fyzz
83 -2.020842 1 Gd fxxy 99 -2.030138 1 Gd fyyz
101 -2.030172 1 Gd fzzz 84 -2.011802 1 Gd fxxz
Vector 80 Occ=0.000000D+00 E= 4.709241D-01
MO Center= -9.5D-02, 5.4D-11, -4.0D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.429894 1 Gd py 22 -3.445306 1 Gd pz
24 2.223247 1 Gd py 25 -2.233237 1 Gd pz
98 -2.030172 1 Gd fyyy 99 2.039260 1 Gd fyyz
100 -2.030138 1 Gd fyzz 101 2.039295 1 Gd fzzz
83 -2.011802 1 Gd fxxy 84 2.020842 1 Gd fxxz
Vector 81 Occ=0.000000D+00 E= 4.814630D-01
MO Center= -6.1D-01, 3.8D-10, 3.8D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.636474 1 Gd fyzz 99 1.626883 1 Gd fyyz
184 0.558295 2 Br fyzz 183 0.555023 2 Br fyyz
98 -0.545451 1 Gd fyyy 101 -0.542254 1 Gd fzzz
70 -0.424103 1 Gd fyzz 69 -0.421617 1 Gd fyyz
90 -0.236250 1 Gd fyzz 89 -0.234865 1 Gd fyyz
Vector 82 Occ=0.000000D+00 E= 4.814630D-01
MO Center= -6.1D-01, 3.8D-10, 3.8D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.636474 1 Gd fyyz 100 -1.626883 1 Gd fyzz
183 0.558295 2 Br fyyz 184 -0.555023 2 Br fyzz
101 -0.545451 1 Gd fzzz 98 0.542254 1 Gd fyyy
69 -0.424103 1 Gd fyyz 70 0.421617 1 Gd fyzz
89 -0.236250 1 Gd fyyz 90 0.234865 1 Gd fyzz
Vector 83 Occ=0.000000D+00 E= 5.583858D-01
MO Center= 6.5D-01, -1.8D-09, -1.8D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.805612 1 Gd s 20 4.106612 1 Gd px
26 3.960275 1 Gd px 123 -3.763775 2 Br s
95 -3.093788 1 Gd fxyy 97 -3.093788 1 Gd fxzz
23 2.819914 1 Gd px 130 -2.517735 2 Br px
82 -2.445941 1 Gd fxxx 85 -2.339854 1 Gd fxyy
Vector 84 Occ=0.000000D+00 E= 5.894022D-01
MO Center= 5.8D-01, -2.5D-09, -2.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.408104 2 Br fxxy 178 1.400599 2 Br fxxz
131 -0.955198 2 Br py 132 -0.950106 2 Br pz
155 0.816066 2 Br dxy 156 0.811716 2 Br dxz
98 -0.742690 1 Gd fyyy 100 -0.742647 1 Gd fyzz
99 -0.738689 1 Gd fyyz 101 -0.738731 1 Gd fzzz
Vector 85 Occ=0.000000D+00 E= 5.894022D-01
MO Center= 5.8D-01, -2.3D-11, -3.8D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.408104 2 Br fxxz 177 1.400599 2 Br fxxy
132 0.955198 2 Br pz 131 -0.950106 2 Br py
156 -0.816066 2 Br dxz 155 0.811716 2 Br dxy
99 0.742647 1 Gd fyyz 101 0.742690 1 Gd fzzz
98 -0.738732 1 Gd fyyy 100 -0.738688 1 Gd fyzz
Vector 86 Occ=0.000000D+00 E= 5.898275D-01
MO Center= 1.4D+00, 7.1D-11, 7.1D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842251 2 Br fyzz 183 1.631875 2 Br fyyz
100 -0.617526 1 Gd fyzz 182 -0.614062 2 Br fyyy
99 -0.547007 1 Gd fyyz 185 -0.543940 2 Br fzzz
174 -0.212888 2 Br fyzz 98 0.205782 1 Gd fyyy
173 -0.188577 2 Br fyyz 101 0.182283 1 Gd fzzz
Vector 87 Occ=0.000000D+00 E= 5.898275D-01
MO Center= 1.4D+00, 7.2D-11, 7.1D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.842251 2 Br fyyz 184 -1.631875 2 Br fyzz
99 -0.617526 1 Gd fyyz 185 -0.614062 2 Br fzzz
100 0.547008 1 Gd fyzz 182 0.543939 2 Br fyyy
173 -0.212888 2 Br fyyz 101 0.205781 1 Gd fzzz
174 0.188577 2 Br fyzz 98 -0.182282 1 Gd fyyy
Vector 88 Occ=0.000000D+00 E= 7.010780D-01
MO Center= 6.4D-01, 6.7D-11, 6.6D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.648710 2 Br fxyz 96 2.913876 1 Gd fxyz
66 -0.642957 1 Gd fxyz 106 -0.536595 1 Gd gxxyz
164 -0.490160 2 Br dyz 60 0.481057 1 Gd dyz
170 -0.307977 2 Br fxyz 86 -0.260496 1 Gd fxyz
54 -0.211637 1 Gd dyz 158 0.208820 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 7.010781D-01
MO Center= 6.4D-01, 6.9D-11, 6.9D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.824354 2 Br fxyy 181 -1.824354 2 Br fxzz
95 1.456939 1 Gd fxyy 97 -1.456939 1 Gd fxzz
65 -0.321479 1 Gd fxyy 67 0.321479 1 Gd fxzz
105 -0.268304 1 Gd gxxyy 107 0.268304 1 Gd gxxzz
163 -0.245080 2 Br dyy 165 0.245080 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 7.815640D-01
MO Center= 8.6D-01, 1.2D-06, 1.2D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.393790 2 Br s 122 6.648059 2 Br s
163 -3.994645 2 Br dyy 165 -3.994645 2 Br dzz
160 -3.881008 2 Br dxx 154 -3.468433 2 Br dxx
121 -3.341688 2 Br s 56 2.920807 1 Gd dxx
130 -2.931871 2 Br px 26 2.498826 1 Gd px
Vector 91 Occ=0.000000D+00 E= 7.823068D-01
MO Center= 1.7D+00, -1.3D-06, -1.2D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.345237 2 Br py 132 7.162511 2 Br pz
182 -3.985785 2 Br fyyy 184 -3.985784 2 Br fyzz
183 -3.886631 2 Br fyyz 185 -3.886631 2 Br fzzz
128 3.857984 2 Br py 129 3.762010 2 Br pz
137 3.655674 2 Br py 138 3.564733 2 Br pz
Vector 92 Occ=0.000000D+00 E= 7.823068D-01
MO Center= 1.7D+00, 1.6D-08, -1.6D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.345237 2 Br pz 131 7.162511 2 Br py
183 3.985784 2 Br fyyz 185 3.985785 2 Br fzzz
182 -3.886631 2 Br fyyy 184 -3.886631 2 Br fyzz
129 -3.857984 2 Br pz 128 3.762010 2 Br py
138 -3.655674 2 Br pz 137 3.564733 2 Br py
Vector 93 Occ=0.000000D+00 E= 8.304050D-01
MO Center= 1.2D+00, 1.0D-09, 1.0D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.562963 2 Br s 130 -7.177053 2 Br px
136 -6.455961 2 Br px 123 5.319634 2 Br s
176 4.434260 2 Br fxxx 26 -4.136516 1 Gd px
127 -3.738747 2 Br px 179 3.372972 2 Br fxyy
181 3.372972 2 Br fxzz 56 -3.339409 1 Gd dxx
Vector 94 Occ=0.000000D+00 E= 9.084774D-01
MO Center= 1.2D+00, -2.4D-08, -2.4D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.968765 2 Br px 160 -6.969558 2 Br dxx
26 6.331606 1 Gd px 179 -6.116473 2 Br fxyy
181 -6.116473 2 Br fxzz 130 5.570215 2 Br px
56 4.300558 1 Gd dxx 50 3.868228 1 Gd dxx
53 3.711195 1 Gd dyy 55 3.711195 1 Gd dzz
Vector 95 Occ=0.000000D+00 E= 9.129503D-01
MO Center= 3.7D-01, 2.2D-08, 2.2D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.468986 2 Br fxxy 178 -2.456453 2 Br fxxz
93 2.296080 1 Gd fxxy 94 2.284424 1 Gd fxxz
57 1.423110 1 Gd dxy 58 1.415886 1 Gd dxz
161 1.414918 2 Br dxy 162 1.407735 2 Br dxz
131 0.843439 2 Br py 132 0.839157 2 Br pz
Vector 96 Occ=0.000000D+00 E= 9.129503D-01
MO Center= 3.7D-01, 5.3D-11, 1.9D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.468986 2 Br fxxz 177 -2.456453 2 Br fxxy
94 -2.296080 1 Gd fxxz 93 2.284424 1 Gd fxxy
58 -1.423110 1 Gd dxz 57 1.415886 1 Gd dxy
162 -1.414918 2 Br dxz 161 1.407735 2 Br dxy
132 -0.843439 2 Br pz 131 0.839157 2 Br py
Vector 97 Occ=0.000000D+00 E= 1.071051D+00
MO Center= 4.8D-01, 8.2D-09, 8.2D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.377259 2 Br px 8 6.810237 1 Gd s
26 -5.543282 1 Gd px 53 -5.425642 1 Gd dyy
55 -5.425642 1 Gd dzz 123 4.840078 2 Br s
56 -4.528657 1 Gd dxx 50 -4.470409 1 Gd dxx
92 -4.464268 1 Gd fxxx 160 3.841439 2 Br dxx
Vector 98 Occ=0.000000D+00 E= 1.442663D+00
MO Center= -1.6D-01, 5.3D-08, 5.3D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.791757 1 Gd s 50 -7.123976 1 Gd dxx
9 -6.685386 1 Gd s 114 5.826347 1 Gd gyyzz
53 -5.249573 1 Gd dyy 55 -5.249573 1 Gd dzz
105 4.870444 1 Gd gxxyy 107 4.870444 1 Gd gxxzz
102 4.761368 1 Gd gxxxx 20 3.247358 1 Gd px
Vector 99 Occ=0.000000D+00 E= 1.469601D+00
MO Center= -8.7D-01, 3.6D-10, 3.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 100 Occ=0.000000D+00 E= 1.469602D+00
MO Center= -8.7D-01, 3.6D-10, 3.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.437459 1 Gd gyyzz 112 -0.739303 1 Gd gyyyy
116 -0.739303 1 Gd gzzzz 7 0.064990 1 Gd s
Vector 101 Occ=0.000000D+00 E= 1.472720D+00
MO Center= -8.2D-01, -1.4D-09, -1.4D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.424401 1 Gd gxyyz 110 -4.393916 1 Gd gxyzz
111 -1.474789 1 Gd gxzzz 108 1.464627 1 Gd gxyyy
173 -0.209735 2 Br fyyz 174 0.208290 2 Br fyzz
175 0.069913 2 Br fzzz 172 -0.069432 2 Br fyyy
Vector 102 Occ=0.000000D+00 E= 1.472720D+00
MO Center= -8.2D-01, -1.4D-09, -1.4D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.424401 1 Gd gxyzz 109 4.393916 1 Gd gxyyz
108 -1.474789 1 Gd gxyyy 111 -1.464627 1 Gd gxzzz
174 -0.209735 2 Br fyzz 173 -0.208290 2 Br fyyz
172 0.069913 2 Br fyyy 175 0.069432 2 Br fzzz
Vector 103 Occ=0.000000D+00 E= 1.510670D+00
MO Center= -5.6D-01, -2.6D-10, -2.6D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.234827 1 Gd gxxyy 107 -3.234827 1 Gd gxxzz
112 -0.544468 1 Gd gyyyy 116 0.544468 1 Gd gzzzz
179 0.292501 2 Br fxyy 181 -0.292501 2 Br fxzz
151 -0.285764 2 Br dyy 153 0.285764 2 Br dzz
169 0.275719 2 Br fxyy 171 -0.275719 2 Br fxzz
Vector 104 Occ=0.000000D+00 E= 1.510670D+00
MO Center= -5.6D-01, -2.5D-10, -2.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.469633 1 Gd gxxyz 113 -1.088957 1 Gd gyyyz
115 -1.088957 1 Gd gyzzz 180 0.585002 2 Br fxyz
152 -0.571528 2 Br dyz 170 0.551438 2 Br fxyz
158 0.454165 2 Br dyz 164 -0.293269 2 Br dyz
96 0.247348 1 Gd fxyz 146 0.183871 2 Br dyz
Vector 105 Occ=0.000000D+00 E= 1.531280D+00
MO Center= -8.0D-01, 1.0D-06, 1.0D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.302663 1 Gd s 9 -10.429174 1 Gd s
105 8.720744 1 Gd gxxyy 107 8.720744 1 Gd gxxzz
53 -7.585816 1 Gd dyy 55 -7.585816 1 Gd dzz
114 7.310537 1 Gd gyyzz 122 6.320440 2 Br s
50 -5.980066 1 Gd dxx 59 3.665043 1 Gd dyy
Vector 106 Occ=0.000000D+00 E= 1.531690D+00
MO Center= -1.6D-01, -9.1D-07, -9.0D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.855031 1 Gd gxxxy 104 2.843123 1 Gd gxxxz
131 2.330900 2 Br py 132 2.321178 2 Br pz
177 -2.093729 2 Br fxxy 178 -2.084996 2 Br fxxz
21 1.801985 1 Gd py 24 1.804143 1 Gd py
22 1.794469 1 Gd pz 25 1.796618 1 Gd pz
Vector 107 Occ=0.000000D+00 E= 1.531690D+00
MO Center= -1.6D-01, 1.3D-09, -3.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.843123 1 Gd gxxxy 104 -2.855031 1 Gd gxxxz
131 2.321178 2 Br py 132 -2.330900 2 Br pz
177 -2.084996 2 Br fxxy 178 2.093729 2 Br fxxz
25 -1.804143 1 Gd pz 21 1.794469 1 Gd py
22 -1.801985 1 Gd pz 24 1.796618 1 Gd py
Vector 108 Occ=0.000000D+00 E= 1.642959D+00
MO Center= -3.6D-01, 2.7D-08, 2.7D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.364938 1 Gd px 122 9.950734 2 Br s
20 8.654322 1 Gd px 85 -6.610529 1 Gd fxyy
87 -6.610529 1 Gd fxzz 82 -6.543594 1 Gd fxxx
92 -5.631216 1 Gd fxxx 95 -5.236125 1 Gd fxyy
97 -5.236125 1 Gd fxzz 17 -4.875272 1 Gd px
Vector 109 Occ=0.000000D+00 E= 1.678112D+00
MO Center= -8.4D-01, -1.4D-07, -1.4D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.449155 1 Gd py 25 9.416836 1 Gd pz
21 7.803857 1 Gd py 22 7.777166 1 Gd pz
83 -5.843674 1 Gd fxxy 84 -5.823687 1 Gd fxxz
88 -5.760744 1 Gd fyyy 89 -5.741045 1 Gd fyyz
90 -5.760748 1 Gd fyzz 91 -5.741040 1 Gd fzzz
Vector 110 Occ=0.000000D+00 E= 1.678112D+00
MO Center= -8.4D-01, 1.4D-09, 9.6D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.416836 1 Gd py 25 -9.449155 1 Gd pz
21 7.777166 1 Gd py 22 -7.803857 1 Gd pz
83 -5.823687 1 Gd fxxy 84 5.843674 1 Gd fxxz
88 -5.741040 1 Gd fyyy 89 5.760748 1 Gd fyyz
90 -5.741045 1 Gd fyzz 91 5.760744 1 Gd fzzz
Vector 111 Occ=0.000000D+00 E= 1.723853D+00
MO Center= 6.4D-01, -7.8D-10, -7.8D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.515187 2 Br dxy 156 -1.511449 2 Br dxz
149 1.497778 2 Br dxy 150 1.494082 2 Br dxz
45 -1.159931 1 Gd dxy 46 -1.157069 1 Gd dxz
51 0.613790 1 Gd dxy 52 0.612275 1 Gd dxz
167 -0.560823 2 Br fxxy 168 -0.559439 2 Br fxxz
Vector 112 Occ=0.000000D+00 E= 1.723853D+00
MO Center= 6.4D-01, -2.5D-11, -2.7D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.511449 2 Br dxy 156 1.515187 2 Br dxz
149 1.494082 2 Br dxy 150 -1.497778 2 Br dxz
45 -1.157069 1 Gd dxy 46 1.159931 1 Gd dxz
51 0.612275 1 Gd dxy 52 -0.613790 1 Gd dxz
167 -0.559439 2 Br fxxy 168 0.560823 2 Br fxxz
Vector 113 Occ=0.000000D+00 E= 1.736874D+00
MO Center= 1.0D+00, -9.0D-10, -9.0D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.369829 2 Br dyz 158 -2.319641 2 Br dyz
106 1.771593 1 Gd gxxyz 48 1.433731 1 Gd dyz
54 -1.357486 1 Gd dyz 164 0.881886 2 Br dyz
146 -0.693114 2 Br dyz 42 -0.342928 1 Gd dyz
60 0.326015 1 Gd dyz 36 -0.309531 1 Gd dyz
Vector 114 Occ=0.000000D+00 E= 1.736874D+00
MO Center= 1.0D+00, -8.1D-10, -8.1D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.184915 2 Br dyy 153 -1.184915 2 Br dzz
157 -1.159821 2 Br dyy 159 1.159821 2 Br dzz
105 0.885807 1 Gd gxxyy 107 -0.885807 1 Gd gxxzz
47 0.716871 1 Gd dyy 49 -0.716871 1 Gd dzz
53 -0.678762 1 Gd dyy 55 0.678762 1 Gd dzz
Vector 115 Occ=0.000000D+00 E= 1.785539D+00
MO Center= 1.7D+00, 4.7D-10, 4.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.432875 2 Br fyzz 184 -2.308914 2 Br fyzz
172 -1.144302 2 Br fyyy 182 0.769629 2 Br fyyy
110 0.731043 1 Gd gxyzz 108 -0.243677 1 Gd gxyyy
90 0.112070 1 Gd fyzz 70 -0.050880 1 Gd fyzz
88 -0.037357 1 Gd fyyy 80 -0.033800 1 Gd fyzz
Vector 116 Occ=0.000000D+00 E= 1.785539D+00
MO Center= 1.7D+00, 4.8D-10, 4.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.432875 2 Br fyyz 183 -2.308914 2 Br fyyz
175 -1.144302 2 Br fzzz 185 0.769629 2 Br fzzz
109 0.731043 1 Gd gxyyz 111 -0.243677 1 Gd gxzzz
89 0.112070 1 Gd fyyz 69 -0.050880 1 Gd fyyz
91 -0.037357 1 Gd fzzz 79 -0.033800 1 Gd fyyz
Vector 117 Occ=0.000000D+00 E= 1.795422D+00
MO Center= -1.8D-01, -1.7D-09, -1.7D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.995399 1 Gd dyz 106 -1.603856 1 Gd gxxyz
170 -1.370810 2 Br fxyz 158 1.293644 2 Br dyz
152 -1.248536 2 Br dyz 113 -1.236548 1 Gd gyyyz
115 -1.236548 1 Gd gyzzz 180 0.928801 2 Br fxyz
60 0.771835 1 Gd dyz 164 -0.658255 2 Br dyz
Vector 118 Occ=0.000000D+00 E= 1.795423D+00
MO Center= -1.8D-01, -1.6D-09, -1.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.997712 1 Gd dyy 49 -0.997712 1 Gd dzz
105 -0.801893 1 Gd gxxyy 107 0.801893 1 Gd gxxzz
169 -0.685416 2 Br fxyy 171 0.685416 2 Br fxzz
157 0.646821 2 Br dyy 159 -0.646821 2 Br dzz
151 -0.624267 2 Br dyy 153 0.624267 2 Br dzz
Vector 119 Occ=0.000000D+00 E= 1.807176D+00
MO Center= 1.7D+00, -9.0D-09, -9.0D-09, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 69.001179 2 Br s 121 -22.208760 2 Br s
154 -21.622870 2 Br dxx 157 -20.416416 2 Br dyy
159 -20.416416 2 Br dzz 123 18.848001 2 Br s
160 -12.925257 2 Br dxx 163 -12.237276 2 Br dyy
165 -12.237276 2 Br dzz 53 3.809804 1 Gd dyy
Vector 120 Occ=0.000000D+00 E= 1.814713D+00
MO Center= 1.5D+00, 1.1D-12, 9.7D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.519446 2 Br fxyz 180 -4.095331 2 Br fxyz
106 -1.578320 1 Gd gxxyz 48 0.550167 1 Gd dyz
86 -0.415875 1 Gd fxyz 96 -0.397446 1 Gd fxyz
66 0.216269 1 Gd fxyz 36 -0.162120 1 Gd dyz
152 -0.161485 2 Br dyz 158 0.161138 2 Br dyz
Vector 121 Occ=0.000000D+00 E= 1.814713D+00
MO Center= 1.5D+00, 3.7D-12, 3.1D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.759720 2 Br fxyy 171 -2.759720 2 Br fxzz
179 -2.047664 2 Br fxyy 181 2.047664 2 Br fxzz
105 -0.789158 1 Gd gxxyy 107 0.789158 1 Gd gxxzz
47 0.275089 1 Gd dyy 49 -0.275089 1 Gd dzz
85 -0.207937 1 Gd fxyy 87 0.207937 1 Gd fxzz
Vector 122 Occ=0.000000D+00 E= 1.890428D+00
MO Center= 5.0D-01, -3.0D-08, -3.0D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.869808 2 Br s 20 7.197480 1 Gd px
23 6.887580 1 Gd px 130 6.520197 2 Br px
82 -5.250274 1 Gd fxxx 85 -4.382030 1 Gd fxyy
87 -4.382030 1 Gd fxzz 154 -4.038179 2 Br dxx
95 -3.819938 1 Gd fxyy 97 -3.819938 1 Gd fxzz
Vector 123 Occ=0.000000D+00 E= 1.912309D+00
MO Center= 1.2D+00, 1.8D-08, 1.8D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.552484 2 Br fxxy 168 2.530583 2 Br fxxz
108 2.201640 1 Gd gxyyy 110 2.201639 1 Gd gxyzz
177 -2.211967 2 Br fxxy 109 2.182748 1 Gd gxyyz
111 2.182749 1 Gd gxzzz 178 -2.192987 2 Br fxxz
51 -2.147269 1 Gd dxy 52 -2.128845 1 Gd dxz
Vector 124 Occ=0.000000D+00 E= 1.912309D+00
MO Center= 1.2D+00, -1.8D-10, -2.1D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -2.552484 2 Br fxxz 167 2.530583 2 Br fxxy
109 -2.201639 1 Gd gxyyz 111 -2.201640 1 Gd gxzzz
178 2.211967 2 Br fxxz 108 2.182749 1 Gd gxyyy
110 2.182748 1 Gd gxyzz 177 -2.192987 2 Br fxxy
52 2.147269 1 Gd dxz 51 -2.128845 1 Gd dxy
Vector 125 Occ=0.000000D+00 E= 1.991943D+00
MO Center= 3.0D-01, -1.3D-09, -1.3D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.748376 1 Gd gxxxy 104 3.730949 1 Gd gxxxz
51 -3.297315 1 Gd dxy 52 -3.281984 1 Gd dxz
108 2.167176 1 Gd gxyyy 109 2.157100 1 Gd gxyyz
110 2.167176 1 Gd gxyzz 111 2.157100 1 Gd gxzzz
155 1.515857 2 Br dxy 156 1.508810 2 Br dxz
Vector 126 Occ=0.000000D+00 E= 1.991943D+00
MO Center= 3.0D-01, -4.4D-10, -4.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.730949 1 Gd gxxxy 104 -3.748376 1 Gd gxxxz
51 -3.281984 1 Gd dxy 52 3.297315 1 Gd dxz
108 2.157100 1 Gd gxyyy 109 -2.167176 1 Gd gxyyz
110 2.157100 1 Gd gxyzz 111 -2.167176 1 Gd gxzzz
155 1.508810 2 Br dxy 156 -1.515857 2 Br dxz
Vector 127 Occ=0.000000D+00 E= 2.064537D+00
MO Center= 1.3D+00, -8.3D-09, -8.3D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.994739 2 Br s 130 -9.949474 2 Br px
136 -8.741804 2 Br px 8 6.915454 1 Gd s
179 6.608356 2 Br fxyy 181 6.608356 2 Br fxzz
121 -6.082821 2 Br s 53 -5.995452 1 Gd dyy
55 -5.995452 1 Gd dzz 157 -5.805618 2 Br dyy
Vector 128 Occ=0.000000D+00 E= 2.114990D+00
MO Center= 1.7D+00, -4.9D-09, -4.3D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 19.708224 2 Br py 132 17.523953 2 Br pz
128 11.298747 2 Br py 129 10.046502 2 Br pz
134 -6.636549 2 Br py 182 -6.430801 2 Br fyyy
184 -6.430800 2 Br fyzz 177 -6.307056 2 Br fxxy
135 -5.901017 2 Br pz 183 -5.718071 2 Br fyyz
Vector 129 Occ=0.000000D+00 E= 2.114990D+00
MO Center= 1.7D+00, 2.5D-10, -2.9D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.708224 2 Br pz 131 -17.523953 2 Br py
129 11.298747 2 Br pz 128 -10.046502 2 Br py
135 -6.636549 2 Br pz 183 -6.430800 2 Br fyyz
185 -6.430801 2 Br fzzz 178 -6.307056 2 Br fxxz
134 5.901017 2 Br py 182 5.718073 2 Br fyyy
Vector 130 Occ=0.000000D+00 E= 2.252453D+00
MO Center= -8.6D-01, 5.2D-10, 5.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.253051 1 Gd fyyz 90 -2.213299 1 Gd fyzz
99 -1.174076 1 Gd fyyz 100 1.153361 1 Gd fyzz
91 -0.750978 1 Gd fzzz 69 -0.737699 1 Gd fyyz
88 0.737728 1 Gd fyyy 70 0.724684 1 Gd fyzz
79 -0.510999 1 Gd fyyz 80 0.501984 1 Gd fyzz
Vector 131 Occ=0.000000D+00 E= 2.252453D+00
MO Center= -8.6D-01, 4.8D-10, 4.8D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.253051 1 Gd fyzz 89 2.213299 1 Gd fyyz
100 -1.174076 1 Gd fyzz 99 -1.153361 1 Gd fyyz
88 -0.750978 1 Gd fyyy 70 -0.737699 1 Gd fyzz
91 -0.737728 1 Gd fzzz 69 -0.724684 1 Gd fyyz
80 -0.510999 1 Gd fyzz 79 -0.501984 1 Gd fyyz
Vector 132 Occ=0.000000D+00 E= 2.304597D+00
MO Center= -8.3D-01, 3.1D-10, 3.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.204085 1 Gd fxyz 96 -3.033827 1 Gd fxyz
66 -1.666157 1 Gd fxyz 180 -1.196104 2 Br fxyz
76 -1.147264 1 Gd fxyz 170 0.818373 2 Br fxyz
106 -0.397742 1 Gd gxxyz 113 0.277174 1 Gd gyyyz
115 0.277174 1 Gd gyzzz 54 -0.238749 1 Gd dyz
Vector 133 Occ=0.000000D+00 E= 2.304598D+00
MO Center= -8.3D-01, 2.7D-10, 2.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.602043 1 Gd fxyy 87 -2.602043 1 Gd fxzz
95 -1.516913 1 Gd fxyy 97 1.516913 1 Gd fxzz
65 -0.833079 1 Gd fxyy 67 0.833079 1 Gd fxzz
179 -0.598052 2 Br fxyy 181 0.598052 2 Br fxzz
75 -0.573633 1 Gd fxyy 77 0.573633 1 Gd fxzz
Vector 134 Occ=0.000000D+00 E= 2.351661D+00
MO Center= 8.3D-01, -2.0D-09, -2.0D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.238109 2 Br s 130 16.252563 2 Br px
121 -12.116929 2 Br s 157 -11.554626 2 Br dyy
159 -11.554626 2 Br dzz 123 9.278328 2 Br s
127 9.317356 2 Br px 154 -8.980803 2 Br dxx
160 -7.432055 2 Br dxx 176 -7.421955 2 Br fxxx
Vector 135 Occ=0.000000D+00 E= 2.461794D+00
MO Center= -8.5D-01, -5.9D-09, -5.9D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.885197 1 Gd dxy 52 2.877433 1 Gd dxz
103 -2.537791 1 Gd gxxxy 104 -2.530962 1 Gd gxxxz
93 -2.285907 1 Gd fxxy 94 -2.279756 1 Gd fxxz
83 2.215668 1 Gd fxxy 84 2.209706 1 Gd fxxz
108 -1.477404 1 Gd gxyyy 109 -1.473429 1 Gd gxyyz
Vector 136 Occ=0.000000D+00 E= 2.461794D+00
MO Center= -8.5D-01, -1.0D-10, -1.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.877433 1 Gd dxy 52 -2.885197 1 Gd dxz
103 -2.530962 1 Gd gxxxy 104 2.537791 1 Gd gxxxz
93 -2.279756 1 Gd fxxy 94 2.285907 1 Gd fxxz
83 2.209706 1 Gd fxxy 84 -2.215668 1 Gd fxxz
108 -1.473429 1 Gd gxyyy 109 1.477404 1 Gd gxyyz
Vector 137 Occ=0.000000D+00 E= 2.481016D+00
MO Center= -1.4D-01, 5.0D-09, 5.0D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.238585 2 Br s 130 10.161289 2 Br px
127 5.889807 2 Br px 154 -4.242095 2 Br dxx
114 -3.620689 1 Gd gyyzz 133 -3.595052 2 Br px
179 -3.353865 2 Br fxyy 181 -3.353865 2 Br fxzz
53 3.251362 1 Gd dyy 55 3.251362 1 Gd dzz
Vector 138 Occ=0.000000D+00 E= 2.703876D+00
MO Center= -2.9D-02, 2.5D-09, 2.5D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.972438 2 Br px 122 11.972363 2 Br s
127 10.211251 2 Br px 136 7.040445 2 Br px
53 6.997251 1 Gd dyy 55 6.997251 1 Gd dzz
114 -6.881365 1 Gd gyyzz 133 -5.907606 2 Br px
169 -5.794235 2 Br fxyy 171 -5.794235 2 Br fxzz
Vector 139 Occ=0.000000D+00 E= 3.577750D+00
MO Center= -8.6D-01, -2.8D-08, -2.8D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.480529 1 Gd gyyzz 105 16.565428 1 Gd gxxyy
107 16.565428 1 Gd gxxzz 53 -12.841406 1 Gd dyy
55 -12.841406 1 Gd dzz 50 -9.911867 1 Gd dxx
112 9.240080 1 Gd gyyyy 116 9.240080 1 Gd gzzzz
6 8.216477 1 Gd s 9 -7.426151 1 Gd s
Vector 140 Occ=0.000000D+00 E= 3.823459D+00
MO Center= -8.8D-01, 2.8D-10, 2.8D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.521194 1 Gd dyz 106 -39.211929 1 Gd gxxyz
113 -39.264362 1 Gd gyyyz 115 -39.264362 1 Gd gyzzz
48 -16.907443 1 Gd dyz 42 3.276464 1 Gd dyz
60 -2.471077 1 Gd dyz 164 0.327892 2 Br dyz
158 -0.274399 2 Br dyz 36 -0.262686 1 Gd dyz
Vector 141 Occ=0.000000D+00 E= 3.823490D+00
MO Center= -8.8D-01, 2.8D-10, 2.8D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.260586 1 Gd dyy 55 -31.260586 1 Gd dzz
105 -19.605958 1 Gd gxxyy 107 19.605958 1 Gd gxxzz
112 -19.632176 1 Gd gyyyy 116 19.632176 1 Gd gzzzz
47 -8.453715 1 Gd dyy 49 8.453715 1 Gd dzz
41 1.638228 1 Gd dyy 43 -1.638228 1 Gd dzz
Vector 142 Occ=0.000000D+00 E= 4.170022D+00
MO Center= 1.0D+00, 4.3D-08, 4.3D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 20.661563 1 Gd px 130 19.302516 2 Br px
85 -10.756229 1 Gd fxyy 87 -10.756229 1 Gd fxzz
82 -10.465779 1 Gd fxxx 127 10.358862 2 Br px
17 -7.028331 1 Gd px 169 -6.995314 2 Br fxyy
171 -6.995314 2 Br fxzz 166 -6.939725 2 Br fxxx
Vector 143 Occ=0.000000D+00 E= 4.196908D+00
MO Center= 1.4D+00, -1.7D-08, -1.6D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.679936 2 Br py 132 25.364180 2 Br pz
51 -15.906831 1 Gd dxy 52 -15.711244 1 Gd dxz
128 13.729534 2 Br py 129 13.560718 2 Br pz
108 10.120441 1 Gd gxyyy 110 10.120440 1 Gd gxyzz
109 9.996001 1 Gd gxyyz 111 9.996002 1 Gd gxzzz
Vector 144 Occ=0.000000D+00 E= 4.196908D+00
MO Center= 1.4D+00, 3.4D-11, -1.7D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -25.679936 2 Br pz 131 25.364180 2 Br py
52 15.906831 1 Gd dxz 51 -15.711243 1 Gd dxy
129 -13.729534 2 Br pz 128 13.560718 2 Br py
109 -10.120440 1 Gd gxyyz 111 -10.120441 1 Gd gxzzz
108 9.996002 1 Gd gxyyy 110 9.996001 1 Gd gxyzz
Vector 145 Occ=0.000000D+00 E= 4.274411D+00
MO Center= -1.2D+00, 1.6D-08, 1.6D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.074299 1 Gd py 22 31.159060 1 Gd pz
51 19.884762 1 Gd dxy 52 19.939002 1 Gd dxz
83 -15.791293 1 Gd fxxy 84 -15.834367 1 Gd fxxz
88 -15.718742 1 Gd fyyy 89 -15.761617 1 Gd fyyz
90 -15.718741 1 Gd fyzz 91 -15.761618 1 Gd fzzz
Vector 146 Occ=0.000000D+00 E= 4.274411D+00
MO Center= -1.2D+00, -1.2D-10, -1.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.159060 1 Gd py 22 -31.074299 1 Gd pz
51 19.939003 1 Gd dxy 52 -19.884763 1 Gd dxz
83 -15.834367 1 Gd fxxy 84 15.791293 1 Gd fxxz
88 -15.761617 1 Gd fyyy 89 15.718741 1 Gd fyyz
90 -15.761616 1 Gd fyzz 91 15.718742 1 Gd fzzz
Vector 147 Occ=0.000000D+00 E= 4.351719D+00
MO Center= -4.5D-01, -3.4D-08, -3.4D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 41.382408 1 Gd px 82 -21.093026 1 Gd fxxx
85 -20.937535 1 Gd fxyy 87 -20.937535 1 Gd fxzz
17 -13.784297 1 Gd px 130 10.655816 2 Br px
50 8.743872 1 Gd dxx 23 6.709947 1 Gd px
122 6.538132 2 Br s 127 5.817470 2 Br px
Vector 148 Occ=0.000000D+00 E= 4.412587D+00
MO Center= -2.0D-01, -2.9D-10, -2.9D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 38.382162 1 Gd dxy 52 -38.570726 1 Gd dxz
108 -24.096125 1 Gd gxyyy 109 24.214502 1 Gd gxyyz
110 -24.096123 1 Gd gxyzz 111 24.214504 1 Gd gxzzz
103 -23.611908 1 Gd gxxxy 104 23.727908 1 Gd gxxxz
21 -16.044929 1 Gd py 22 16.123754 1 Gd pz
Vector 149 Occ=0.000000D+00 E= 4.412587D+00
MO Center= -2.0D-01, -1.0D-09, -1.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 38.570726 1 Gd dxy 52 38.382162 1 Gd dxz
108 -24.214504 1 Gd gxyyy 109 -24.096123 1 Gd gxyyz
110 -24.214502 1 Gd gxyzz 111 -24.096125 1 Gd gxzzz
103 -23.727908 1 Gd gxxxy 104 -23.611908 1 Gd gxxxz
21 -16.123754 1 Gd py 22 -16.044928 1 Gd pz
Vector 150 Occ=0.000000D+00 E= 4.507632D+00
MO Center= 1.5D+00, 1.3D-08, 1.3D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.698891 2 Br px 127 23.045679 2 Br px
20 -17.188896 1 Gd px 166 -14.943584 2 Br fxxx
169 -14.877043 2 Br fxyy 171 -14.877043 2 Br fxzz
179 -12.097221 2 Br fxyy 181 -12.097221 2 Br fxzz
122 11.996570 2 Br s 176 -11.598430 2 Br fxxx
Vector 151 Occ=0.000000D+00 E= 5.281211D+00
MO Center= -5.8D-01, -5.8D-10, -5.8D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.768283 1 Gd dxx 102 -21.670689 1 Gd gxxxx
114 16.771830 1 Gd gyyzz 105 -14.090107 1 Gd gxxyy
107 -14.090107 1 Gd gxxzz 53 -11.820880 1 Gd dyy
55 -11.820880 1 Gd dzz 20 -8.620141 1 Gd px
112 8.385918 1 Gd gyyyy 116 8.385918 1 Gd gzzzz
Vector 152 Occ=0.000000D+00 E= 6.387268D+00
MO Center= -8.6D-01, 1.4D-09, 1.4D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.155374 1 Gd s 105 -6.617629 1 Gd gxxyy
107 -6.617629 1 Gd gxxzz 114 -5.881254 1 Gd gyyzz
6 -4.826879 1 Gd s 50 4.432603 1 Gd dxx
102 -3.646988 1 Gd gxxxx 53 3.247957 1 Gd dyy
55 3.247957 1 Gd dzz 44 -3.215617 1 Gd dxx
Vector 153 Occ=0.000000D+00 E= 7.184640D+00
MO Center= -8.7D-01, -7.8D-10, -7.8D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.710870 1 Gd fyzz 79 2.620095 1 Gd fyyz
90 -1.852685 1 Gd fyzz 89 -1.790647 1 Gd fyyz
70 -1.515336 1 Gd fyzz 69 -1.464594 1 Gd fyyz
78 -0.903632 1 Gd fyyy 81 -0.873373 1 Gd fzzz
88 0.617514 1 Gd fyyy 91 0.596837 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 7.184640D+00
MO Center= -8.7D-01, -7.0D-10, -6.9D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.710870 1 Gd fyyz 80 -2.620095 1 Gd fyzz
89 -1.852685 1 Gd fyyz 90 1.790647 1 Gd fyzz
69 -1.515336 1 Gd fyyz 70 1.464594 1 Gd fyzz
81 -0.903632 1 Gd fzzz 78 0.873373 1 Gd fyyy
91 0.617514 1 Gd fzzz 88 -0.596837 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.214196D+00
MO Center= -8.6D-01, -3.8D-10, -3.8D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.181636 1 Gd fxyz 86 -4.289495 1 Gd fxyz
66 -3.438163 1 Gd fxyz 96 1.477883 1 Gd fxyz
180 0.316957 2 Br fxyz 170 -0.139277 2 Br fxyz
106 0.114351 1 Gd gxxyz 164 -0.078485 2 Br dyz
42 0.060925 1 Gd dyz 60 0.050428 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.214197D+00
MO Center= -8.6D-01, -4.3D-10, -4.3D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.090818 1 Gd fxyy 77 -3.090818 1 Gd fxzz
85 -2.144747 1 Gd fxyy 87 2.144747 1 Gd fxzz
65 -1.719082 1 Gd fxyy 67 1.719082 1 Gd fxzz
95 0.738941 1 Gd fxyy 97 -0.738941 1 Gd fxzz
179 0.158478 2 Br fxyy 181 -0.158478 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.306373D+00
MO Center= -9.1D-01, -1.3D-09, -1.3D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.788538 1 Gd fxxy 74 2.789785 1 Gd fxxz
83 -2.033717 1 Gd fxxy 84 -2.034626 1 Gd fxxz
63 -1.527723 1 Gd fxxy 64 -1.528406 1 Gd fxxz
93 1.005764 1 Gd fxxy 94 1.006213 1 Gd fxxz
78 -0.704195 1 Gd fyyy 79 -0.704516 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.306373D+00
MO Center= -9.1D-01, -2.2D-12, -2.2D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.789785 1 Gd fxxy 74 -2.788538 1 Gd fxxz
83 -2.034626 1 Gd fxxy 84 2.033717 1 Gd fxxz
63 -1.528406 1 Gd fxxy 64 1.527723 1 Gd fxxz
93 1.006213 1 Gd fxxy 94 -1.005764 1 Gd fxxz
78 -0.704510 1 Gd fyyy 79 0.704201 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.377169D+00
MO Center= -9.3D-01, -9.7D-10, -9.7D-10, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.462387 2 Br s 75 2.448145 1 Gd fxyy
77 2.448145 1 Gd fxzz 85 -2.040789 1 Gd fxyy
87 -2.040789 1 Gd fxzz 72 -1.614977 1 Gd fxxx
26 -1.457553 1 Gd px 65 -1.313857 1 Gd fxyy
67 -1.313857 1 Gd fxzz 136 -1.273354 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.710657D+00
MO Center= -8.7D-01, 8.1D-10, 8.1D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 14.978212 1 Gd dyz 106 -8.606678 1 Gd gxxyz
113 -8.611536 1 Gd gyyyz 115 -8.611536 1 Gd gyzzz
48 -7.353127 1 Gd dyz 42 5.563369 1 Gd dyz
36 -2.526220 1 Gd dyz 60 -0.916154 1 Gd dyz
164 0.137707 2 Br dyz 158 -0.097022 2 Br dyz
Vector 161 Occ=0.000000D+00 E= 7.710658D+00
MO Center= -8.7D-01, 7.2D-10, 7.2D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.489149 1 Gd dyy 55 -7.489149 1 Gd dzz
105 -4.303366 1 Gd gxxyy 107 4.303366 1 Gd gxxzz
112 -4.305795 1 Gd gyyyy 116 4.305795 1 Gd gzzzz
47 -3.676575 1 Gd dyy 49 3.676575 1 Gd dzz
41 2.781687 1 Gd dyy 43 -2.781687 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 8.038805D+00
MO Center= -8.1D-01, 2.1D-07, 2.1D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.908590 1 Gd dxy 52 17.939897 1 Gd dxz
108 -10.674894 1 Gd gxyyy 109 -10.693555 1 Gd gxyyz
110 -10.674894 1 Gd gxyzz 111 -10.693556 1 Gd gxzzz
103 -10.340398 1 Gd gxxxy 104 -10.358474 1 Gd gxxxz
45 -7.278573 1 Gd dxy 46 -7.291297 1 Gd dxz
Vector 163 Occ=0.000000D+00 E= 8.038805D+00
MO Center= -8.1D-01, 4.8D-10, 2.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.939897 1 Gd dxy 52 -17.908590 1 Gd dxz
108 -10.693556 1 Gd gxyyy 109 10.674894 1 Gd gxyyz
110 -10.693555 1 Gd gxyzz 111 10.674894 1 Gd gxzzz
103 -10.358474 1 Gd gxxxy 104 10.340398 1 Gd gxxxz
45 -7.291297 1 Gd dxy 46 7.278573 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 8.052330D+00
MO Center= -8.8D-01, -1.6D-07, -1.6D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.163713 1 Gd s 8 -23.157258 1 Gd s
114 16.289161 1 Gd gyyzz 105 15.217634 1 Gd gxxyy
107 15.217634 1 Gd gxxzz 47 9.940008 1 Gd dyy
49 9.940008 1 Gd dzz 44 9.136305 1 Gd dxx
53 -8.571442 1 Gd dyy 55 -8.571442 1 Gd dzz
Vector 165 Occ=0.000000D+00 E= 9.209664D+00
MO Center= 1.1D+00, -8.3D-10, -8.3D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 41.281845 2 Br s 122 35.798336 2 Br s
119 32.077539 2 Br s 121 -18.003235 2 Br s
157 -16.024474 2 Br dyy 159 -16.024474 2 Br dzz
154 -15.341564 2 Br dxx 50 -12.504123 1 Gd dxx
148 -11.783858 2 Br dxx 151 -11.749942 2 Br dyy
Vector 166 Occ=0.000000D+00 E= 9.690423D+00
MO Center= -9.2D-01, -3.2D-09, -3.2D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 147.695442 1 Gd px 82 -59.356406 1 Gd fxxx
85 -59.183461 1 Gd fxyy 87 -59.183461 1 Gd fxzz
17 -52.737280 1 Gd px 23 -17.927503 1 Gd px
120 8.251523 2 Br s 50 7.343448 1 Gd dxx
119 6.467206 2 Br s 122 5.794371 2 Br s
Vector 167 Occ=0.000000D+00 E= 9.697723D+00
MO Center= -8.6D-01, -3.9D-08, -3.9D-08, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 109.518320 1 Gd py 22 109.170801 1 Gd pz
83 -44.124210 1 Gd fxxy 84 -43.984197 1 Gd fxxz
88 -44.151287 1 Gd fyyy 89 -44.011185 1 Gd fyyz
90 -44.151284 1 Gd fyzz 91 -44.011188 1 Gd fzzz
18 -39.202959 1 Gd py 19 -39.078562 1 Gd pz
Vector 168 Occ=0.000000D+00 E= 9.697723D+00
MO Center= -8.6D-01, 1.8D-10, 7.6D-11, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 109.170801 1 Gd py 22 -109.518320 1 Gd pz
83 -43.984197 1 Gd fxxy 84 44.124210 1 Gd fxxz
88 -44.011188 1 Gd fyyy 89 44.151284 1 Gd fyyz
90 -44.011185 1 Gd fyzz 91 44.151287 1 Gd fzzz
18 -39.078562 1 Gd py 19 39.202959 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 1.028168D+01
MO Center= -1.6D-01, 1.8D-09, 1.8D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 49.168296 1 Gd px 50 -36.158903 1 Gd dxx
120 -22.354778 2 Br s 85 -21.930719 1 Gd fxyy
87 -21.930719 1 Gd fxzz 82 -20.983968 1 Gd fxxx
102 19.737775 1 Gd gxxxx 17 -18.595364 1 Gd px
119 -17.715035 2 Br s 105 15.405455 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.780163D+01
MO Center= -8.8D-01, 5.2D-08, 5.2D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.852167 1 Gd s 5 -26.893295 1 Gd s
8 -21.205197 1 Gd s 38 -13.304539 1 Gd dxx
41 -13.027693 1 Gd dyy 43 -13.027693 1 Gd dzz
105 12.550157 1 Gd gxxyy 107 12.550157 1 Gd gxxzz
44 10.988627 1 Gd dxx 114 11.019172 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.926954D+01
MO Center= -8.7D-01, -5.3D-08, -5.2D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 58.885148 1 Gd py 22 57.125178 1 Gd pz
83 -25.557930 1 Gd fxxy 88 -25.569803 1 Gd fyyy
90 -25.569803 1 Gd fyzz 84 -24.794050 1 Gd fxxz
89 -24.805568 1 Gd fyyz 91 -24.805569 1 Gd fzzz
73 -12.492928 1 Gd fxxy 78 -12.486728 1 Gd fyyy
Vector 172 Occ=0.000000D+00 E= 1.926954D+01
MO Center= -8.7D-01, 8.3D-10, -8.7D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -58.885148 1 Gd pz 21 57.125178 1 Gd py
84 25.557930 1 Gd fxxz 89 25.569803 1 Gd fyyz
91 25.569803 1 Gd fzzz 83 -24.794050 1 Gd fxxy
88 -24.805569 1 Gd fyyy 90 -24.805568 1 Gd fyzz
74 12.492928 1 Gd fxxz 79 12.486729 1 Gd fyyz
Vector 173 Occ=0.000000D+00 E= 1.931514D+01
MO Center= -8.5D-01, -1.3D-09, -1.3D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 83.761776 1 Gd px 82 -36.435253 1 Gd fxxx
85 -36.488497 1 Gd fxyy 87 -36.488497 1 Gd fxzz
72 -17.466227 1 Gd fxxx 75 -17.437551 1 Gd fxyy
77 -17.437551 1 Gd fxzz 14 7.044081 1 Gd px
23 -5.989781 1 Gd px 50 -2.181987 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.757466D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.160488 1 Gd s 32 -35.758903 1 Gd dxx
35 -35.793238 1 Gd dyy 37 -35.793238 1 Gd dzz
4 -33.744037 1 Gd s 3 20.619246 1 Gd s
38 -19.850155 1 Gd dxx 41 -19.702234 1 Gd dyy
43 -19.702234 1 Gd dzz 8 -17.974747 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.357898D+01
MO Center= -8.7D-01, -1.0D-09, 2.0D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 37.085357 1 Gd pz 18 -19.089602 1 Gd py
74 -15.042506 1 Gd fxxz 79 -15.037096 1 Gd fyyz
81 -15.037096 1 Gd fzzz 22 -14.387687 1 Gd pz
25 8.906825 1 Gd pz 73 7.743095 1 Gd fxxy
78 7.740310 1 Gd fyyy 80 7.740311 1 Gd fyzz
Vector 176 Occ=0.000000D+00 E= 5.357898D+01
MO Center= -8.7D-01, 6.3D-09, 3.3D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.085357 1 Gd py 19 19.089602 1 Gd pz
73 -15.042506 1 Gd fxxy 78 -15.037096 1 Gd fyyy
80 -15.037096 1 Gd fyzz 21 -14.387687 1 Gd py
24 8.906825 1 Gd py 74 -7.743095 1 Gd fxxz
79 -7.740311 1 Gd fyyz 81 -7.740310 1 Gd fzzz
Vector 177 Occ=0.000000D+00 E= 5.368914D+01
MO Center= -8.6D-01, 5.8D-11, 5.8D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.294923 1 Gd px 72 -17.033193 1 Gd fxxx
75 -17.017132 1 Gd fxyy 77 -17.017132 1 Gd fxzz
20 -14.770414 1 Gd px 23 10.265636 1 Gd px
62 -6.668023 1 Gd fxxx 65 -6.672263 1 Gd fxyy
67 -6.672263 1 Gd fxzz 92 -3.740862 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.754773D+01
MO Center= 1.7D+00, 1.2D-12, 1.2D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.791244 2 Br s 142 -15.987989 2 Br dxx
145 -15.985189 2 Br dyy 147 -15.985189 2 Br dzz
118 15.377477 2 Br s 121 13.327687 2 Br s
120 5.487501 2 Br s 148 -4.080194 2 Br dxx
151 -4.098002 2 Br dyy 153 -4.098002 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.091479D+02
MO Center= -8.7D-01, -3.3D-10, -3.3D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.585328 1 Gd s 4 -49.842926 1 Gd s
32 -38.139446 1 Gd dxx 35 -38.158442 1 Gd dyy
37 -38.158442 1 Gd dzz 3 37.558269 1 Gd s
2 -18.596016 1 Gd s 5 15.714280 1 Gd s
38 -15.437165 1 Gd dxx 41 -15.353099 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.294080D+02
MO Center= -8.7D-01, -6.9D-13, 6.8D-13, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.908688 1 Gd py 22 -37.272533 1 Gd pz
18 -28.615206 1 Gd py 19 28.135007 1 Gd pz
15 19.275118 1 Gd py 16 -18.951657 1 Gd pz
63 15.781519 1 Gd fxxy 68 15.781843 1 Gd fyyy
70 15.781843 1 Gd fyzz 64 -15.516686 1 Gd fxxz
Vector 181 Occ=0.000000D+00 E= 1.294080D+02
MO Center= -8.7D-01, -8.9D-11, -9.1D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 37.908688 1 Gd pz 21 37.272533 1 Gd py
19 -28.615206 1 Gd pz 18 -28.135007 1 Gd py
16 19.275118 1 Gd pz 15 18.951657 1 Gd py
64 15.781519 1 Gd fxxz 69 15.781843 1 Gd fyyz
71 15.781843 1 Gd fzzz 63 15.516686 1 Gd fxxy
Vector 182 Occ=0.000000D+00 E= 1.294507D+02
MO Center= -8.7D-01, 1.2D-11, 1.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.762599 1 Gd px 17 -40.053132 1 Gd px
14 27.028484 1 Gd px 62 22.145432 1 Gd fxxx
65 22.146338 1 Gd fxyy 67 22.146338 1 Gd fxzz
82 -17.939601 1 Gd fxxx 85 -17.932462 1 Gd fxyy
87 -17.932462 1 Gd fxzz 23 -12.026175 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.572304D+02
MO Center= -8.7D-01, -5.2D-11, -5.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 60.002404 1 Gd s 3 33.743188 1 Gd s
4 -32.540481 1 Gd s 32 -20.545935 1 Gd dxx
35 -20.553879 1 Gd dyy 37 -20.553879 1 Gd dzz
2 -18.272692 1 Gd s 5 12.775246 1 Gd s
38 -7.341296 1 Gd dxx 41 -7.305731 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.678390D+02
MO Center= -8.7D-01, -2.0D-12, -2.0D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 33.853199 1 Gd s 3 27.838178 1 Gd s
4 -21.363383 1 Gd s 2 -18.259737 1 Gd s
32 -12.102035 1 Gd dxx 35 -12.105758 1 Gd dyy
37 -12.105758 1 Gd dzz 5 9.043072 1 Gd s
7 -4.028886 1 Gd s 38 -3.937986 1 Gd dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 15 14 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 26 27 25 28 32 33
overlap 1.000 1.000 1.000 0.987 0.999 0.999 0.998 0.998 0.998 0.998
alpha 31 32 33 34 35 36 37 38 39 40
beta 36 34 35 37 38 29 30 31 39 41
overlap 0.906 0.997 0.997 0.978 0.978 0.866 0.980 0.980 0.774 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 152 46 45 47 48 49
overlap 0.998 0.995 0.995 0.954 0.571 0.996 0.996 0.985 0.900 0.994
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 53 54 52 55 56 57 58 59
overlap 0.994 0.955 0.994 0.994 0.960 0.995 0.995 0.958 0.991 0.991
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 63 62 61 64 65 66 67 68 69
overlap 0.939 0.996 0.996 0.992 0.711 0.711 0.977 0.715 0.715 0.972
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 71 72 73 74 75 77 76 82 81
overlap 0.997 0.972 0.972 0.973 0.780 0.780 0.777 0.777 0.990 0.990
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 79 78 83 84 85 87 86 89 88
overlap 0.967 0.967 0.959 0.983 0.991 0.991 0.794 0.794 0.995 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 90 91 92 93 95 96 94 97 99 100
overlap 0.951 1.000 1.000 0.953 0.997 0.997 0.999 0.996 1.000 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 98 102 101 103 104 106 107 105 108 109
overlap 0.987 0.991 0.991 0.999 0.999 0.995 0.995 0.981 0.996 0.993
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 114 113 111 112 117 118 115 116 119
overlap 0.993 0.719 0.719 0.974 0.974 0.705 0.705 0.998 0.998 0.987
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 121 122 123 124 125 126 127 128 129
overlap 0.978 0.978 0.985 0.950 0.950 0.951 0.951 0.998 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 130 132 133 134 135 136 137 138 139
overlap 0.873 0.873 0.999 0.999 0.996 0.999 0.999 0.992 0.992 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 141 142 145 146 143 144 147 148 149
overlap 1.000 1.000 0.981 0.943 0.943 0.944 0.944 0.975 0.990 0.990
alpha 151 152 153 154 155 156 157 158 159 160
beta 150 151 153 154 155 156 157 158 159 160
overlap 0.993 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 164 162 163 165 166 167 168 169 170
overlap 1.000 0.965 1.000 1.000 0.995 0.998 1.000 1.000 0.997 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 176 175 177 178 179 180
overlap 1.000 1.000 1.000 1.000 0.949 0.949 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
center of mass
--------------
x = -0.01882461 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1229.321708982283 0.000000000000
0.000000000000 0.000000000000 1229.321708982283
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -39.000000 -31.000000 71.000000
1 1 0 0 -2.644818 -20.562801 -34.380742 52.298726
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -25.250147 -250.108167 -224.795035 449.653055
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -30.282660 -17.661313 -12.621347 0.000000
2 0 1 1 0.000000 0.000000 -0.000000 0.000000
2 0 0 2 -30.282660 -17.661313 -12.621347 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.636099 0.000000 0.000000 -0.000718 0.000000 0.000000
2 Br 3.177094 0.000000 0.000000 0.000718 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.12 | 10.86 |
----------------------------------------
| WALL | 0.13 | 12.08 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -3339.73913717 -9.9D-03 0.00072 0.00072 0.12917 0.22372 343.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.54703 0.00072
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Gd 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 : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42201E-07
Largest S eigenvalue : 8.42201E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.42D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Time after variat. SCF: 345.7
Time prior to 1st pass: 345.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62216480
Stack Space remaining (MW): 62.26 62257636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3339.7391370354 -3.60D+03 7.18D-05 1.68D-05 350.0
2.12D-05 2.29D-05
d= 0,ls=0.0,diis 2 -3339.7391357374 1.30D-06 4.02D-04 4.08D-05 354.1
8.03D-06 6.28D-06
d= 0,ls=0.0,diis 3 -3339.7389460739 1.90D-04 3.91D-04 2.97D-03 358.2
1.02D-05 3.77D-04
d= 0,ls=0.0,diis 4 -3339.7391372287 -1.91D-04 2.66D-05 1.20D-05 362.0
7.94D-06 2.34D-06
d= 0,ls=0.0,diis 5 -3339.7391384915 -1.26D-06 7.41D-06 4.92D-07 366.0
2.45D-06 1.21D-07
d= 0,ls=0.0,diis 6 -3339.7391385789 -8.74D-08 1.30D-06 7.58D-08 370.1
5.07D-07 1.08D-08
Total DFT energy = -3339.739138578865
One electron energy = -5446.005346503623
Coulomb energy = 1981.362063156985
Exchange-Corr. energy = -137.349170969931
Nuclear repulsion energy = 262.253315737703
Numeric. integr. density = 69.999999865825
Total iterative time = 24.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811970D+02
MO Center= 1.7D+00, 4.6D-15, 4.6D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.198334D+01
MO Center= 1.7D+00, 9.0D-12, 9.0D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969401 2 Br s 119 -0.059583 2 Br s
122 -0.053931 2 Br s 142 0.030778 2 Br dxx
145 0.030790 2 Br dyy 147 0.030790 2 Br dzz
120 -0.030582 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.589619D+01
MO Center= 1.7D+00, -5.0D-12, -5.0D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000400 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.589595D+01
MO Center= 1.7D+00, 1.9D-13, 2.1D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.708758 2 Br py 126 -0.705688 2 Br pz
Vector 5 Occ=1.000000D+00 E=-5.589595D+01
MO Center= 1.7D+00, -4.8D-12, -4.8D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.705688 2 Br py 126 0.708758 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.409678D+01
MO Center= -8.6D-01, -1.9D-09, -1.9D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.034822 1 Gd s 5 -0.989429 1 Gd s
3 -0.581336 1 Gd s 6 -0.348932 1 Gd s
2 0.149968 1 Gd s 1 -0.042043 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.886337D+00
MO Center= -8.6D-01, 1.9D-09, 1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.510021 1 Gd py 16 0.509829 1 Gd pz
12 0.193519 1 Gd py 13 0.193446 1 Gd pz
18 -0.089628 1 Gd py 19 -0.089595 1 Gd pz
21 0.040913 1 Gd py 22 0.040898 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.886337D+00
MO Center= -8.6D-01, -1.3D-10, -1.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.509829 1 Gd py 16 -0.510021 1 Gd pz
12 0.193446 1 Gd py 13 -0.193519 1 Gd pz
18 -0.089595 1 Gd py 19 0.089628 1 Gd pz
21 0.040898 1 Gd py 22 -0.040913 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.881289D+00
MO Center= -8.6D-01, -8.1D-11, -8.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.721448 1 Gd px 11 0.273583 1 Gd px
17 -0.127225 1 Gd px 20 0.058282 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.569157D+00
MO Center= 1.7D+00, -9.2D-12, -9.2D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940078 2 Br s 121 0.065472 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.438504D+00
MO Center= 1.7D+00, -2.9D-12, -2.9D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016176 2 Br px 130 0.082274 2 Br px
133 0.031946 2 Br px 169 -0.029750 2 Br fxyy
171 -0.029750 2 Br fxzz 166 -0.029204 2 Br fxxx
179 -0.025144 2 Br fxyy 181 -0.025144 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.437469D+00
MO Center= 1.7D+00, 2.0D-11, 2.0D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.710786 2 Br py 129 0.710594 2 Br pz
131 0.043873 2 Br py 132 0.043861 2 Br pz
134 0.026937 2 Br py 135 0.026930 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.437469D+00
MO Center= 1.7D+00, -2.4D-12, -2.4D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.710594 2 Br py 129 -0.710786 2 Br pz
131 0.043861 2 Br py 132 -0.043873 2 Br pz
134 0.026930 2 Br py 135 -0.026937 2 Br pz
Vector 14 Occ=1.000000D+00 E=-5.390127D+00
MO Center= -8.6D-01, -1.6D-11, -1.6D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.626218 1 Gd dyy 37 -0.626218 1 Gd dzz
41 0.260301 1 Gd dyy 43 -0.260301 1 Gd dzz
47 0.067959 1 Gd dyy 49 -0.067959 1 Gd dzz
Vector 15 Occ=1.000000D+00 E=-5.390127D+00
MO Center= -8.6D-01, -2.0D-11, -2.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.252436 1 Gd dyz 42 0.520601 1 Gd dyz
48 0.135919 1 Gd dyz
Vector 16 Occ=1.000000D+00 E=-5.387007D+00
MO Center= -8.6D-01, -8.7D-12, -8.8D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885844 1 Gd dxy 34 0.885402 1 Gd dxz
39 0.368082 1 Gd dxy 40 0.367898 1 Gd dxz
45 0.096853 1 Gd dxy 46 0.096805 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.387007D+00
MO Center= -8.6D-01, -5.5D-11, -5.5D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885402 1 Gd dxy 34 -0.885844 1 Gd dxz
39 0.367898 1 Gd dxy 40 -0.368082 1 Gd dxz
45 0.096805 1 Gd dxy 46 -0.096853 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.385041D+00
MO Center= -8.6D-01, -1.8D-11, -1.8D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.723078 1 Gd dxx 35 -0.361693 1 Gd dyy
37 -0.361693 1 Gd dzz 38 0.299837 1 Gd dxx
41 -0.150337 1 Gd dyy 43 -0.150337 1 Gd dzz
44 0.079765 1 Gd dxx 47 -0.040429 1 Gd dyy
49 -0.040429 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.642637D+00
MO Center= 1.7D+00, -1.8D-11, -1.8D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965984 2 Br dxx 145 -0.483129 2 Br dyy
147 -0.483129 2 Br dzz 148 0.084336 2 Br dxx
151 -0.042911 2 Br dyy 153 -0.042911 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.642136D+00
MO Center= 1.7D+00, 3.1D-10, 3.1D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.184250 2 Br dxy 144 1.182561 2 Br dxz
149 0.103556 2 Br dxy 150 0.103409 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.642136D+00
MO Center= 1.7D+00, -1.3D-12, -8.3D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.182561 2 Br dxy 144 -1.184250 2 Br dxz
149 0.103409 2 Br dxy 150 -0.103556 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.641281D+00
MO Center= 1.7D+00, -4.6D-12, -4.6D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673895 2 Br dyz 152 0.145733 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.641281D+00
MO Center= 1.7D+00, -4.9D-12, -4.9D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836948 2 Br dyy 147 -0.836948 2 Br dzz
151 0.072867 2 Br dyy 153 -0.072867 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-2.104878D+00
MO Center= -8.7D-01, 9.3D-09, 9.3D-09, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.761348 1 Gd s 4 -0.466581 1 Gd s
8 -0.457472 1 Gd s 44 -0.199048 1 Gd dxx
47 -0.193369 1 Gd dyy 49 -0.193369 1 Gd dzz
1 0.162848 1 Gd s 3 0.133833 1 Gd s
7 -0.122548 1 Gd s 41 -0.069800 1 Gd dyy
Vector 25 Occ=1.000000D+00 E=-1.193701D+00
MO Center= -8.7D-01, -8.7D-09, -8.7D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.523585 1 Gd py 22 0.522783 1 Gd pz
15 0.345654 1 Gd py 16 0.345124 1 Gd pz
24 0.259663 1 Gd py 25 0.259265 1 Gd pz
18 0.229857 1 Gd py 19 0.229505 1 Gd pz
12 0.099286 1 Gd py 13 0.099133 1 Gd pz
Vector 26 Occ=1.000000D+00 E=-1.193701D+00
MO Center= -8.7D-01, 2.7D-10, 2.6D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.522783 1 Gd py 22 -0.523585 1 Gd pz
15 0.345124 1 Gd py 16 -0.345654 1 Gd pz
24 0.259265 1 Gd py 25 -0.259663 1 Gd pz
18 0.229505 1 Gd py 19 -0.229857 1 Gd pz
12 0.099133 1 Gd py 13 -0.099286 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.191437D+00
MO Center= -8.3D-01, 3.5D-10, 3.5D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.792964 1 Gd px 14 0.483127 1 Gd px
23 0.363634 1 Gd px 17 0.298330 1 Gd px
11 0.138699 1 Gd px 82 -0.100858 1 Gd fxxx
85 -0.097428 1 Gd fxyy 87 -0.097428 1 Gd fxzz
50 -0.057709 1 Gd dxx 72 -0.054434 1 Gd fxxx
Vector 28 Occ=1.000000D+00 E=-8.462809D-01
MO Center= 1.5D+00, 6.1D-10, 6.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.618751 2 Br s 122 0.462811 2 Br s
121 0.242046 2 Br s 20 -0.131822 1 Gd px
50 0.129847 1 Gd dxx 123 0.091536 2 Br s
14 -0.079504 1 Gd px 8 -0.064896 1 Gd s
157 -0.058970 2 Br dyy 159 -0.058970 2 Br dzz
Vector 29 Occ=1.000000D+00 E=-5.214597D-01
MO Center= -8.6D-01, -2.2D-10, -2.2D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.099380 1 Gd fyyz 70 1.091352 1 Gd fyzz
79 0.551965 1 Gd fyyz 80 0.547934 1 Gd fyzz
89 0.398340 1 Gd fyyz 90 0.395432 1 Gd fyzz
71 -0.366507 1 Gd fzzz 68 -0.363831 1 Gd fyyy
81 -0.184012 1 Gd fzzz 78 -0.182668 1 Gd fyyy
Vector 30 Occ=1.000000D+00 E=-5.214597D-01
MO Center= -8.6D-01, -1.9D-10, -1.9D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.099380 1 Gd fyzz 69 1.091352 1 Gd fyyz
80 -0.551965 1 Gd fyzz 79 0.547934 1 Gd fyyz
90 -0.398340 1 Gd fyzz 89 0.395432 1 Gd fyyz
68 0.366507 1 Gd fyyy 71 -0.363831 1 Gd fzzz
78 0.184012 1 Gd fyyy 81 -0.182668 1 Gd fzzz
Vector 31 Occ=1.000000D+00 E=-5.189739D-01
MO Center= -7.1D-01, 3.7D-10, 3.6D-10, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.947323 1 Gd fxyy 67 0.947323 1 Gd fxzz
62 -0.632071 1 Gd fxxx 75 0.475434 1 Gd fxyy
77 0.475434 1 Gd fxzz 85 0.355926 1 Gd fxyy
87 0.355926 1 Gd fxzz 72 -0.317559 1 Gd fxxx
82 -0.219983 1 Gd fxxx 95 0.143591 1 Gd fxyy
Vector 32 Occ=1.000000D+00 E=-5.186705D-01
MO Center= -8.7D-01, 3.9D-09, 3.9D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.530705 1 Gd fxyz 76 1.271180 1 Gd fxyz
86 0.914901 1 Gd fxyz 96 0.381132 1 Gd fxyz
Vector 33 Occ=1.000000D+00 E=-5.186691D-01
MO Center= -8.7D-01, 3.9D-09, 3.9D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.265352 1 Gd fxyy 67 -1.265352 1 Gd fxzz
75 0.635590 1 Gd fxyy 77 -0.635590 1 Gd fxzz
85 0.457451 1 Gd fxyy 87 -0.457451 1 Gd fxzz
95 0.190567 1 Gd fxyy 97 -0.190567 1 Gd fxzz
Vector 34 Occ=1.000000D+00 E=-5.178812D-01
MO Center= -8.3D-01, -5.0D-09, -5.0D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.123380 1 Gd fxxy 64 1.122667 1 Gd fxxz
73 0.564490 1 Gd fxxy 74 0.564131 1 Gd fxxz
83 0.407944 1 Gd fxxy 84 0.407685 1 Gd fxxz
68 -0.280865 1 Gd fyyy 69 -0.280869 1 Gd fyyz
70 -0.281047 1 Gd fyzz 71 -0.280686 1 Gd fzzz
Vector 35 Occ=1.000000D+00 E=-5.178812D-01
MO Center= -8.3D-01, -2.5D-09, -2.5D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.122667 1 Gd fxxy 64 -1.123380 1 Gd fxxz
73 0.564131 1 Gd fxxy 74 -0.564490 1 Gd fxxz
83 0.407685 1 Gd fxxy 84 -0.407944 1 Gd fxxz
68 -0.280686 1 Gd fyyy 69 0.281048 1 Gd fyyz
70 -0.280869 1 Gd fyzz 71 0.280865 1 Gd fzzz
Vector 36 Occ=1.000000D+00 E=-4.737004D-01
MO Center= 6.8D-01, -3.3D-09, -3.4D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.683653 1 Gd dxx 6 -0.523734 1 Gd s
105 -0.356829 1 Gd gxxyy 107 -0.356829 1 Gd gxxzz
8 -0.350452 1 Gd s 53 0.324222 1 Gd dyy
55 0.324222 1 Gd dzz 130 -0.294236 2 Br px
5 0.279724 1 Gd s 133 -0.272111 2 Br px
Vector 37 Occ=1.000000D+00 E=-4.342426D-01
MO Center= 1.4D+00, 1.4D-09, 1.4D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.343439 1 Gd dxy 52 0.342606 1 Gd dxz
131 0.271686 2 Br py 132 0.271028 2 Br pz
134 0.230419 2 Br py 135 0.229861 2 Br pz
137 0.157512 2 Br py 138 0.157130 2 Br pz
63 -0.134289 1 Gd fxxy 64 -0.133963 1 Gd fxxz
Vector 38 Occ=1.000000D+00 E=-4.342426D-01
MO Center= 1.4D+00, 3.4D-10, 3.5D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.342606 1 Gd dxy 52 -0.343439 1 Gd dxz
131 0.271028 2 Br py 132 -0.271686 2 Br pz
134 0.229861 2 Br py 135 -0.230419 2 Br pz
137 0.157130 2 Br py 138 -0.157512 2 Br pz
63 -0.133963 1 Gd fxxy 64 0.134289 1 Gd fxxz
Vector 39 Occ=1.000000D+00 E=-3.914334D-01
MO Center= -5.1D-01, -9.8D-09, -9.8D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.916415 1 Gd s 53 -0.853555 1 Gd dyy
55 -0.853555 1 Gd dzz 114 0.595771 1 Gd gyyzz
105 0.419999 1 Gd gxxyy 107 0.419999 1 Gd gxxzz
3 0.415784 1 Gd s 1 -0.402526 1 Gd s
8 0.400701 1 Gd s 5 -0.373791 1 Gd s
Vector 40 Occ=0.000000D+00 E=-3.039105D-01
MO Center= -8.6D-01, 2.2D-09, 2.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.906267 1 Gd dyy 55 -0.906267 1 Gd dzz
59 0.362344 1 Gd dyy 61 -0.362344 1 Gd dzz
105 -0.271303 1 Gd gxxyy 107 0.271303 1 Gd gxxzz
112 -0.258790 1 Gd gyyyy 116 0.258790 1 Gd gzzzz
35 -0.192837 1 Gd dyy 37 0.192837 1 Gd dzz
Vector 41 Occ=0.000000D+00 E=-3.039103D-01
MO Center= -8.6D-01, 1.7D-09, 1.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.812538 1 Gd dyz 60 0.724688 1 Gd dyz
106 -0.542609 1 Gd gxxyz 113 -0.517582 1 Gd gyyyz
115 -0.517582 1 Gd gyzzz 36 -0.385675 1 Gd dyz
48 0.143725 1 Gd dyz 96 -0.041524 1 Gd fxyz
66 0.036214 1 Gd fxyz
Vector 42 Occ=0.000000D+00 E=-2.832141D-01
MO Center= -8.1D-01, -1.8D-08, -1.8D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.207395 1 Gd dxy 52 1.206182 1 Gd dxz
57 0.517514 1 Gd dxy 58 0.516995 1 Gd dxz
103 -0.353230 1 Gd gxxxy 104 -0.352875 1 Gd gxxxz
108 -0.341518 1 Gd gxyyy 109 -0.341175 1 Gd gxyyz
110 -0.341518 1 Gd gxyzz 111 -0.341175 1 Gd gxzzz
Vector 43 Occ=0.000000D+00 E=-2.832141D-01
MO Center= -8.1D-01, -9.7D-11, -1.2D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.206182 1 Gd dxy 52 -1.207395 1 Gd dxz
57 0.516995 1 Gd dxy 58 -0.517514 1 Gd dxz
103 -0.352875 1 Gd gxxxy 104 0.353230 1 Gd gxxxz
108 -0.341175 1 Gd gxyyy 109 0.341518 1 Gd gxyyz
110 -0.341175 1 Gd gxyzz 111 0.341518 1 Gd gxzzz
Vector 44 Occ=0.000000D+00 E=-2.596906D-01
MO Center= -1.1D+00, -5.2D-09, -5.2D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.964970 1 Gd dxx 56 0.501846 1 Gd dxx
6 -0.354316 1 Gd s 123 0.344093 2 Br s
20 0.286797 1 Gd px 102 -0.279476 1 Gd gxxxx
26 -0.250494 1 Gd px 29 -0.237209 1 Gd px
105 -0.235220 1 Gd gxxyy 107 -0.235220 1 Gd gxxzz
Vector 45 Occ=0.000000D+00 E=-2.036155D-01
MO Center= -1.6D+00, 9.5D-07, 9.5D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.521255 1 Gd s 6 1.279548 1 Gd s
50 -0.937916 1 Gd dxx 53 -0.852687 1 Gd dyy
55 -0.852687 1 Gd dzz 3 0.633550 1 Gd s
105 0.629223 1 Gd gxxyy 107 0.629223 1 Gd gxxzz
114 0.606696 1 Gd gyyzz 1 -0.514221 1 Gd s
Vector 46 Occ=0.000000D+00 E=-1.935980D-01
MO Center= -8.0D-01, 3.5D-09, -5.5D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.505196 1 Gd pz 27 0.500622 1 Gd py
31 -0.358318 1 Gd pz 30 0.355074 1 Gd py
52 -0.324696 1 Gd dxz 51 0.321756 1 Gd dxy
22 0.158409 1 Gd pz 21 -0.156975 1 Gd py
16 0.106961 1 Gd pz 15 -0.105992 1 Gd py
Vector 47 Occ=0.000000D+00 E=-1.935980D-01
MO Center= -8.0D-01, -9.6D-07, -9.6D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.505196 1 Gd py 28 0.500622 1 Gd pz
30 0.358318 1 Gd py 31 0.355074 1 Gd pz
51 0.324696 1 Gd dxy 52 0.321756 1 Gd dxz
21 -0.158409 1 Gd py 22 -0.156975 1 Gd pz
15 -0.106961 1 Gd py 16 -0.105992 1 Gd pz
Vector 48 Occ=0.000000D+00 E=-1.268183D-01
MO Center= 8.9D-01, 7.9D-09, 8.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.000862 1 Gd s 29 0.927767 1 Gd px
122 -0.781109 2 Br s 26 0.610769 1 Gd px
50 0.537436 1 Gd dxx 56 0.470644 1 Gd dxx
136 0.444454 2 Br px 123 -0.381719 2 Br s
139 0.270178 2 Br px 120 -0.218509 2 Br s
Vector 49 Occ=0.000000D+00 E=-7.283635D-02
MO Center= -2.5D+00, 3.7D-07, 3.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.590087 1 Gd s 10 -2.837030 1 Gd s
53 -2.539650 1 Gd dyy 55 -2.539650 1 Gd dzz
50 -2.363684 1 Gd dxx 59 -1.954217 1 Gd dyy
61 -1.954217 1 Gd dzz 56 -1.885618 1 Gd dxx
114 1.423109 1 Gd gyyzz 105 1.368858 1 Gd gxxyy
Vector 50 Occ=0.000000D+00 E=-6.120178D-02
MO Center= 2.0D+00, -1.4D-07, -1.4D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.997543 2 Br py 141 0.994913 2 Br pz
137 -0.426219 2 Br py 138 -0.425095 2 Br pz
131 -0.392797 2 Br py 132 -0.391761 2 Br pz
27 -0.344105 1 Gd py 28 -0.343198 1 Gd pz
51 -0.271648 1 Gd dxy 52 -0.270932 1 Gd dxz
Vector 51 Occ=0.000000D+00 E=-6.120178D-02
MO Center= 2.0D+00, 8.9D-10, 2.8D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.994913 2 Br py 141 -0.997543 2 Br pz
137 -0.425095 2 Br py 138 0.426219 2 Br pz
131 -0.391761 2 Br py 132 0.392797 2 Br pz
27 -0.343198 1 Gd py 28 0.344105 1 Gd pz
51 -0.270932 1 Gd dxy 52 0.271648 1 Gd dxz
Vector 52 Occ=0.000000D+00 E=-5.259764D-02
MO Center= 9.4D-01, -4.0D-08, -4.0D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.292356 2 Br s 10 -2.205237 1 Gd s
29 -1.898029 1 Gd px 160 -0.852881 2 Br dxx
130 -0.719281 2 Br px 163 -0.664844 2 Br dyy
165 -0.664844 2 Br dzz 53 0.516423 1 Gd dyy
55 0.516423 1 Gd dzz 136 -0.489903 2 Br px
Vector 53 Occ=0.000000D+00 E=-3.685234D-02
MO Center= -1.4D+00, 7.1D-08, -2.0D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.778527 1 Gd pz 28 -1.447367 1 Gd pz
141 -0.895299 2 Br pz 30 -0.623337 1 Gd py
27 0.507272 1 Gd py 52 0.377634 1 Gd dxz
140 0.313784 2 Br py 19 0.286102 1 Gd pz
138 0.277485 2 Br pz 89 0.261917 1 Gd fyyz
Vector 54 Occ=0.000000D+00 E=-3.685234D-02
MO Center= -1.4D+00, -4.2D-07, -1.5D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.778527 1 Gd py 27 -1.447367 1 Gd py
140 -0.895299 2 Br py 31 0.623337 1 Gd pz
28 -0.507272 1 Gd pz 51 0.377634 1 Gd dxy
141 -0.313784 2 Br pz 18 0.286102 1 Gd py
137 0.277485 2 Br py 88 0.261917 1 Gd fyyy
Vector 55 Occ=0.000000D+00 E=-3.392172D-02
MO Center= 2.0D+00, 2.1D-07, 2.1D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.377846 2 Br s 9 -4.281893 1 Gd s
139 -2.564555 2 Br px 10 -2.493307 1 Gd s
29 -2.045788 1 Gd px 56 1.405972 1 Gd dxx
122 -1.283898 2 Br s 53 1.186344 1 Gd dyy
55 1.186344 1 Gd dzz 50 1.146282 1 Gd dxx
Vector 56 Occ=0.000000D+00 E=-2.038236D-03
MO Center= 1.4D+00, 1.1D-10, 1.0D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.752651 2 Br dyy 165 -0.752651 2 Br dzz
53 -0.593994 1 Gd dyy 55 0.593994 1 Gd dzz
105 0.253144 1 Gd gxxyy 107 -0.253144 1 Gd gxxzz
112 0.229765 1 Gd gyyyy 116 -0.229765 1 Gd gzzzz
95 0.121024 1 Gd fxyy 97 -0.121024 1 Gd fxzz
Vector 57 Occ=0.000000D+00 E=-2.038230D-03
MO Center= 1.4D+00, 7.7D-12, 6.6D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.505301 2 Br dyz 54 -1.188002 1 Gd dyz
106 0.506296 1 Gd gxxyz 113 0.459539 1 Gd gyyyz
115 0.459539 1 Gd gyzzz 96 0.242046 1 Gd fxyz
60 0.225139 1 Gd dyz 152 0.209475 2 Br dyz
146 -0.179538 2 Br dyz 180 -0.169363 2 Br fxyz
Vector 58 Occ=0.000000D+00 E= 8.563891D-03
MO Center= 2.2D-01, -2.5D-08, -2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.066741 1 Gd s 26 3.035340 1 Gd px
136 1.859128 2 Br px 122 -1.374693 2 Br s
29 -1.138734 1 Gd px 53 -0.851704 1 Gd dyy
55 -0.851704 1 Gd dzz 130 0.638771 2 Br px
10 -0.611134 1 Gd s 114 0.582646 1 Gd gyyzz
Vector 59 Occ=0.000000D+00 E= 7.291675D-02
MO Center= 1.3D+00, -1.1D-07, -1.1D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.377509 2 Br dxy 162 1.374467 2 Br dxz
51 1.142493 1 Gd dxy 52 1.139971 1 Gd dxz
27 0.827298 1 Gd py 28 0.825471 1 Gd pz
103 -0.418500 1 Gd gxxxy 104 -0.417576 1 Gd gxxxz
108 -0.404646 1 Gd gxyyy 109 -0.403752 1 Gd gxyyz
Vector 60 Occ=0.000000D+00 E= 7.291675D-02
MO Center= 1.3D+00, 3.2D-10, 1.3D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.374467 2 Br dxy 162 -1.377509 2 Br dxz
51 1.139971 1 Gd dxy 52 -1.142493 1 Gd dxz
27 0.825471 1 Gd py 28 -0.827298 1 Gd pz
103 -0.417576 1 Gd gxxxy 104 0.418500 1 Gd gxxxz
108 -0.403752 1 Gd gxyyy 109 0.404646 1 Gd gxyyz
Vector 61 Occ=0.000000D+00 E= 9.043870D-02
MO Center= -1.3D+00, 9.4D-08, 9.4D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.943627 1 Gd s 53 -10.759597 1 Gd dyy
55 -10.759597 1 Gd dzz 50 -10.261038 1 Gd dxx
56 -9.129874 1 Gd dxx 59 -8.958839 1 Gd dyy
61 -8.958839 1 Gd dzz 8 7.384167 1 Gd s
114 5.712397 1 Gd gyyzz 105 5.531504 1 Gd gxxyy
Vector 62 Occ=0.000000D+00 E= 1.075764D-01
MO Center= -7.8D-01, -4.6D-10, -4.7D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.938683 1 Gd dyy 55 -1.938683 1 Gd dzz
59 -1.044463 1 Gd dyy 61 1.044463 1 Gd dzz
112 -0.788755 1 Gd gyyyy 116 0.788755 1 Gd gzzzz
105 -0.782338 1 Gd gxxyy 107 0.782338 1 Gd gxxzz
163 0.317608 2 Br dyy 165 -0.317608 2 Br dzz
Vector 63 Occ=0.000000D+00 E= 1.075766D-01
MO Center= -7.8D-01, -7.3D-10, -7.2D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.877418 1 Gd dyz 60 -2.088928 1 Gd dyz
113 -1.577543 1 Gd gyyyz 115 -1.577543 1 Gd gyzzz
106 -1.564708 1 Gd gxxyz 164 0.635215 2 Br dyz
48 -0.440500 1 Gd dyz 36 -0.363211 1 Gd dyz
96 0.243529 1 Gd fxyz 180 -0.163397 2 Br fxyz
Vector 64 Occ=0.000000D+00 E= 1.189650D-01
MO Center= 2.5D+00, -1.4D-09, -1.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.581197 1 Gd s 123 -6.268158 2 Br s
26 5.150728 1 Gd px 139 3.039620 2 Br px
160 -2.207850 2 Br dxx 56 2.153297 1 Gd dxx
136 2.128094 2 Br px 10 1.300895 1 Gd s
130 -1.078320 2 Br px 59 -1.053321 1 Gd dyy
Vector 65 Occ=0.000000D+00 E= 1.514820D-01
MO Center= -2.8D-01, 7.1D-08, 7.1D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.116710 1 Gd dxy 52 2.114813 1 Gd dxz
57 -1.906682 1 Gd dxy 58 -1.904972 1 Gd dxz
131 -0.944262 2 Br py 132 -0.943416 2 Br pz
177 0.859133 2 Br fxxy 178 0.858362 2 Br fxxz
103 -0.853043 1 Gd gxxxy 104 -0.852278 1 Gd gxxxz
Vector 66 Occ=0.000000D+00 E= 1.514820D-01
MO Center= -2.8D-01, -5.2D-10, 3.2D-10, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.114813 1 Gd dxy 52 -2.116710 1 Gd dxz
57 -1.904972 1 Gd dxy 58 1.906682 1 Gd dxz
131 -0.943416 2 Br py 132 0.944262 2 Br pz
177 0.858362 2 Br fxxy 178 -0.859133 2 Br fxxz
103 -0.852278 1 Gd gxxxy 104 0.853043 1 Gd gxxxz
Vector 67 Occ=0.000000D+00 E= 1.674955D-01
MO Center= 9.0D-01, -3.8D-07, -3.8D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 11.683510 2 Br s 163 -3.448019 2 Br dyy
165 -3.448019 2 Br dzz 160 -3.264479 2 Br dxx
10 -2.892674 1 Gd s 139 -1.820690 2 Br px
26 1.694420 1 Gd px 29 -1.543216 1 Gd px
56 1.405641 1 Gd dxx 136 1.350893 2 Br px
Vector 68 Occ=0.000000D+00 E= 1.708939D-01
MO Center= 1.2D+00, 3.2D-07, 3.2D-07, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 3.136749 2 Br py 138 3.127366 2 Br pz
131 1.949298 2 Br py 132 1.943467 2 Br pz
182 -1.493474 2 Br fyyy 183 -1.489007 2 Br fyyz
184 -1.493474 2 Br fyzz 185 -1.489007 2 Br fzzz
177 -1.338166 2 Br fxxy 178 -1.334163 2 Br fxxz
Vector 69 Occ=0.000000D+00 E= 1.708939D-01
MO Center= 1.2D+00, -2.3D-09, 9.2D-10, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 3.127366 2 Br py 138 -3.136749 2 Br pz
131 1.943467 2 Br py 132 -1.949298 2 Br pz
182 -1.489007 2 Br fyyy 183 1.493474 2 Br fyyz
184 -1.489007 2 Br fyzz 185 1.493474 2 Br fzzz
177 -1.334163 2 Br fxxy 178 1.338166 2 Br fxxz
Vector 70 Occ=0.000000D+00 E= 1.935963D-01
MO Center= -1.3D-01, 2.1D-08, 2.1D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.633413 1 Gd s 123 -8.076664 2 Br s
50 -4.698041 1 Gd dxx 59 -3.444833 1 Gd dyy
61 -3.444833 1 Gd dzz 160 2.776795 2 Br dxx
53 -2.657841 1 Gd dyy 55 -2.657841 1 Gd dzz
8 2.040107 1 Gd s 29 2.027511 1 Gd px
Vector 71 Occ=0.000000D+00 E= 2.934987D-01
MO Center= 1.2D-01, -4.2D-08, -4.2D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.252016 2 Br px 26 11.413442 1 Gd px
56 8.594421 1 Gd dxx 122 -7.878966 2 Br s
160 -5.990451 2 Br dxx 53 4.227888 1 Gd dyy
55 4.227888 1 Gd dzz 50 3.690942 1 Gd dxx
179 -3.127394 2 Br fxyy 181 -3.127394 2 Br fxzz
Vector 72 Occ=0.000000D+00 E= 3.695520D-01
MO Center= 2.5D-01, 5.3D-08, 5.3D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.686000 1 Gd py 22 2.689705 1 Gd pz
93 -1.874299 1 Gd fxxy 94 -1.876885 1 Gd fxxz
24 1.699421 1 Gd py 25 1.701766 1 Gd pz
88 -1.542863 1 Gd fyyy 89 -1.544990 1 Gd fyyz
90 -1.542862 1 Gd fyzz 91 -1.544991 1 Gd fzzz
Vector 73 Occ=0.000000D+00 E= 3.695520D-01
MO Center= 2.5D-01, -1.9D-10, -2.0D-10, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.689705 1 Gd py 22 -2.686000 1 Gd pz
93 -1.876885 1 Gd fxxy 94 1.874299 1 Gd fxxz
24 1.701766 1 Gd py 25 -1.699421 1 Gd pz
88 -1.544991 1 Gd fyyy 89 1.542862 1 Gd fyyz
90 -1.544990 1 Gd fyzz 91 1.542863 1 Gd fzzz
Vector 74 Occ=0.000000D+00 E= 4.052443D-01
MO Center= 1.3D+00, 3.5D-09, 3.5D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.709745 1 Gd s 136 7.231921 2 Br px
26 5.210938 1 Gd px 123 -4.582344 2 Br s
160 -4.565694 2 Br dxx 8 -3.940837 1 Gd s
59 -2.883262 1 Gd dyy 61 -2.883262 1 Gd dzz
20 -2.432897 1 Gd px 53 2.155589 1 Gd dyy
Vector 75 Occ=0.000000D+00 E= 4.053015D-01
MO Center= 7.5D-01, 7.5D-10, 7.4D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.220704 1 Gd fxyy 97 -1.220704 1 Gd fxzz
179 -0.845214 2 Br fxyy 181 0.845214 2 Br fxzz
163 -0.711503 2 Br dyy 165 0.711503 2 Br dzz
157 0.673158 2 Br dyy 159 -0.673158 2 Br dzz
65 -0.293123 1 Gd fxyy 67 0.293123 1 Gd fxzz
Vector 76 Occ=0.000000D+00 E= 4.053016D-01
MO Center= 7.5D-01, 6.5D-10, 6.6D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.441395 1 Gd fxyz 180 -1.690425 2 Br fxyz
164 -1.423013 2 Br dyz 158 1.346325 2 Br dyz
66 -0.586243 1 Gd fxyz 86 -0.261531 1 Gd fxyz
60 0.228275 1 Gd dyz 170 0.189947 2 Br fxyz
146 -0.174915 2 Br dyz 76 -0.140011 1 Gd fxyz
Vector 77 Occ=0.000000D+00 E= 4.190770D-01
MO Center= 9.4D-01, 4.8D-10, 4.8D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.995904 1 Gd fxyy 97 -0.995904 1 Gd fxzz
157 -0.908168 2 Br dyy 159 0.908168 2 Br dzz
163 0.664342 2 Br dyy 165 -0.664342 2 Br dzz
179 -0.465413 2 Br fxyy 181 0.465413 2 Br fxzz
65 -0.247324 1 Gd fxyy 67 0.247324 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 4.190771D-01
MO Center= 9.4D-01, 3.6D-10, 3.6D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.991820 1 Gd fxyz 158 -1.816328 2 Br dyz
164 1.328677 2 Br dyz 180 -0.930836 2 Br fxyz
66 -0.494651 1 Gd fxyz 146 0.303756 2 Br dyz
60 -0.233623 1 Gd dyz 86 -0.202644 1 Gd fxyz
152 -0.167810 2 Br dyz 170 0.145906 2 Br fxyz
Vector 79 Occ=0.000000D+00 E= 4.259598D-01
MO Center= -7.6D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -1.710375 1 Gd fyzz 99 1.654544 1 Gd fyyz
98 0.570068 1 Gd fyyy 101 -0.551459 1 Gd fzzz
70 0.395395 1 Gd fyzz 69 -0.382488 1 Gd fyyz
184 -0.354402 2 Br fyzz 183 0.342833 2 Br fyyz
90 0.186104 1 Gd fyzz 89 -0.180029 1 Gd fyyz
Vector 80 Occ=0.000000D+00 E= 4.259598D-01
MO Center= -7.6D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.710375 1 Gd fyyz 100 1.654544 1 Gd fyzz
101 -0.570068 1 Gd fzzz 98 -0.551459 1 Gd fyyy
69 -0.395395 1 Gd fyyz 70 -0.382488 1 Gd fyzz
183 0.354402 2 Br fyyz 184 0.342833 2 Br fyzz
89 -0.186104 1 Gd fyyz 90 -0.180030 1 Gd fyzz
Vector 81 Occ=0.000000D+00 E= 4.371254D-01
MO Center= 3.3D-01, -2.3D-09, 7.3D-10, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.834123 1 Gd pz 21 2.745875 1 Gd py
28 -1.855181 1 Gd pz 25 -1.829174 1 Gd pz
27 1.797415 1 Gd py 99 1.790878 1 Gd fyyz
101 1.790934 1 Gd fzzz 24 1.772218 1 Gd py
98 -1.735169 1 Gd fyyy 100 -1.735115 1 Gd fyzz
Vector 82 Occ=0.000000D+00 E= 4.371254D-01
MO Center= 3.3D-01, 9.8D-08, 9.5D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.834123 1 Gd py 22 2.745875 1 Gd pz
27 1.855181 1 Gd py 24 1.829174 1 Gd py
28 1.797415 1 Gd pz 98 -1.790934 1 Gd fyyy
100 -1.790878 1 Gd fyzz 25 1.772218 1 Gd pz
99 -1.735115 1 Gd fyyz 101 -1.735169 1 Gd fzzz
Vector 83 Occ=0.000000D+00 E= 4.491756D-01
MO Center= -1.4D+00, -1.3D-07, -1.3D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 24.913795 1 Gd s 56 -9.131354 1 Gd dxx
59 -8.099860 1 Gd dyy 61 -8.099860 1 Gd dzz
53 -4.323361 1 Gd dyy 55 -4.323361 1 Gd dzz
50 -4.229978 1 Gd dxx 20 3.177749 1 Gd px
136 -2.830370 2 Br px 10 -2.341915 1 Gd s
Vector 84 Occ=0.000000D+00 E= 5.356988D-01
MO Center= 8.0D-01, -2.2D-09, -2.2D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.356341 1 Gd px 123 -3.873030 2 Br s
20 3.366917 1 Gd px 95 -2.783963 1 Gd fxyy
97 -2.783963 1 Gd fxzz 130 -2.402144 2 Br px
56 2.309069 1 Gd dxx 23 2.282445 1 Gd px
82 -2.006845 1 Gd fxxx 85 -1.932966 1 Gd fxyy
Vector 85 Occ=0.000000D+00 E= 5.660124D-01
MO Center= 6.2D-01, 9.8D-09, 9.8D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.268168 2 Br fxxy 178 1.268040 2 Br fxxz
131 -0.963267 2 Br py 132 -0.963170 2 Br pz
155 0.952982 2 Br dxy 156 0.952886 2 Br dxz
93 0.894750 1 Gd fxxy 94 0.894660 1 Gd fxxz
161 -0.634818 2 Br dxy 162 -0.634754 2 Br dxz
Vector 86 Occ=0.000000D+00 E= 5.660124D-01
MO Center= 6.2D-01, -9.7D-11, 8.0D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.268040 2 Br fxxy 178 -1.268168 2 Br fxxz
131 -0.963170 2 Br py 132 0.963267 2 Br pz
155 0.952886 2 Br dxy 156 -0.952982 2 Br dxz
93 0.894660 1 Gd fxxy 94 -0.894750 1 Gd fxxz
161 -0.634754 2 Br dxy 162 0.634818 2 Br dxz
Vector 87 Occ=0.000000D+00 E= 5.868185D-01
MO Center= 1.6D+00, -1.4D-10, -1.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.452675 2 Br fyyz 185 -0.817555 2 Br fzzz
184 -0.649658 2 Br fyzz 99 -0.528082 1 Gd fyyz
173 -0.289444 2 Br fyyz 109 0.230634 1 Gd gxyyz
182 0.216552 2 Br fyyy 101 0.176029 1 Gd fzzz
100 0.139877 1 Gd fyzz 69 0.120019 1 Gd fyyz
Vector 88 Occ=0.000000D+00 E= 5.868185D-01
MO Center= 1.6D+00, -1.4D-10, -1.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.452675 2 Br fyzz 182 -0.817555 2 Br fyyy
183 0.649658 2 Br fyyz 100 -0.528082 1 Gd fyzz
174 -0.289444 2 Br fyzz 110 0.230634 1 Gd gxyzz
185 -0.216552 2 Br fzzz 98 0.176029 1 Gd fyyy
99 -0.139877 1 Gd fyyz 70 0.120019 1 Gd fyzz
Vector 89 Occ=0.000000D+00 E= 6.834732D-01
MO Center= 8.4D-01, 4.0D-11, 4.0D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.916244 2 Br fxyy 181 -1.916244 2 Br fxzz
95 1.311219 1 Gd fxyy 97 -1.311219 1 Gd fxzz
105 -0.283265 1 Gd gxxyy 107 0.283265 1 Gd gxxzz
65 -0.265268 1 Gd fxyy 67 0.265268 1 Gd fxzz
163 -0.243583 2 Br dyy 165 0.243583 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 6.834733D-01
MO Center= 8.4D-01, 8.4D-11, 8.3D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.832487 2 Br fxyz 96 2.622439 1 Gd fxyz
106 -0.566516 1 Gd gxxyz 66 -0.530536 1 Gd fxyz
164 -0.487166 2 Br dyz 60 0.478108 1 Gd dyz
170 -0.344742 2 Br fxyz 158 0.229008 2 Br dyz
54 -0.223731 1 Gd dyz 113 0.194818 1 Gd gyyyz
Vector 91 Occ=0.000000D+00 E= 7.612075D-01
MO Center= 2.1D-01, 5.2D-08, 5.2D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.322472 2 Br s 56 3.785878 1 Gd dxx
26 3.625219 1 Gd px 160 -3.504820 2 Br dxx
163 -3.269207 2 Br dyy 165 -3.269207 2 Br dzz
122 3.078634 2 Br s 136 3.010268 2 Br px
154 -2.784890 2 Br dxx 121 -2.336877 2 Br s
Vector 92 Occ=0.000000D+00 E= 7.820573D-01
MO Center= 1.7D+00, -3.4D-08, -3.4D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.307668 2 Br py 132 7.253206 2 Br pz
182 -3.951884 2 Br fyyy 184 -3.951883 2 Br fyzz
183 -3.922431 2 Br fyyz 185 -3.922432 2 Br fzzz
128 3.838424 2 Br py 129 3.809817 2 Br pz
137 3.609467 2 Br py 138 3.582567 2 Br pz
Vector 93 Occ=0.000000D+00 E= 7.820573D-01
MO Center= 1.7D+00, 4.0D-11, -2.4D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.307668 2 Br pz 131 7.253206 2 Br py
183 3.951883 2 Br fyyz 185 3.951884 2 Br fzzz
182 -3.922432 2 Br fyyy 184 -3.922431 2 Br fyzz
129 -3.838424 2 Br pz 128 3.809817 2 Br py
138 -3.609467 2 Br pz 137 3.582567 2 Br py
Vector 94 Occ=0.000000D+00 E= 8.163183D-01
MO Center= 1.9D+00, -2.6D-08, -2.6D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.033713 2 Br s 130 -7.893377 2 Br px
123 7.285253 2 Br s 136 -6.032086 2 Br px
176 4.914073 2 Br fxxx 127 -4.132951 2 Br px
179 3.833187 2 Br fxyy 181 3.833187 2 Br fxzz
121 -3.634252 2 Br s 26 -3.211086 1 Gd px
Vector 95 Occ=0.000000D+00 E= 8.914325D-01
MO Center= 5.0D-01, 1.4D-08, 1.4D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 2.501892 2 Br fxxy 178 2.498571 2 Br fxxz
93 -2.215194 1 Gd fxxy 94 -2.212253 1 Gd fxxz
161 -1.434685 2 Br dxy 162 -1.432781 2 Br dxz
57 -1.425018 1 Gd dxy 58 -1.423127 1 Gd dxz
131 -0.805756 2 Br py 132 -0.804687 2 Br pz
Vector 96 Occ=0.000000D+00 E= 8.914325D-01
MO Center= 5.0D-01, -1.2D-10, 3.8D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 2.498571 2 Br fxxy 178 -2.501892 2 Br fxxz
93 -2.212253 1 Gd fxxy 94 2.215194 1 Gd fxxz
161 -1.432781 2 Br dxy 162 1.434685 2 Br dxz
57 -1.423127 1 Gd dxy 58 1.425018 1 Gd dxz
131 -0.804687 2 Br py 132 0.805756 2 Br pz
Vector 97 Occ=0.000000D+00 E= 9.053092D-01
MO Center= 1.1D+00, -5.4D-09, -5.6D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.533093 2 Br px 160 -6.894558 2 Br dxx
26 6.025150 1 Gd px 179 -5.959199 2 Br fxyy
181 -5.959199 2 Br fxzz 130 5.456447 2 Br px
56 4.130997 1 Gd dxx 123 4.118843 2 Br s
50 3.723362 1 Gd dxx 53 3.500215 1 Gd dyy
Vector 98 Occ=0.000000D+00 E= 1.046037D+00
MO Center= 5.4D-01, 1.2D-08, 1.2D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.878015 2 Br px 8 7.205843 1 Gd s
26 -5.720207 1 Gd px 53 -5.661737 1 Gd dyy
55 -5.661737 1 Gd dzz 123 5.183101 2 Br s
50 -4.736191 1 Gd dxx 56 -4.492001 1 Gd dxx
92 -4.408181 1 Gd fxxx 9 -3.966471 1 Gd s
Vector 99 Occ=0.000000D+00 E= 1.420129D+00
MO Center= -8.6D-01, -5.6D-10, -5.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.343826 1 Gd gyyzz 112 -0.785740 1 Gd gyyyy
116 -0.785740 1 Gd gzzzz 8 -0.124929 1 Gd s
50 0.109982 1 Gd dxx 9 0.096690 1 Gd s
53 0.080577 1 Gd dyy 55 0.080577 1 Gd dzz
102 -0.075669 1 Gd gxxxx 105 -0.072925 1 Gd gxxyy
Vector 100 Occ=0.000000D+00 E= 1.420129D+00
MO Center= -8.6D-01, -5.8D-10, -5.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 101 Occ=0.000000D+00 E= 1.422976D+00
MO Center= -1.4D-01, 6.9D-08, 6.9D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.341236 1 Gd s 50 -6.366721 1 Gd dxx
9 -5.347597 1 Gd s 114 5.196186 1 Gd gyyzz
53 -4.495065 1 Gd dyy 55 -4.495065 1 Gd dzz
102 4.424153 1 Gd gxxxx 105 3.846320 1 Gd gxxyy
107 3.846320 1 Gd gxxzz 20 3.359831 1 Gd px
Vector 102 Occ=0.000000D+00 E= 1.432921D+00
MO Center= -8.2D-01, -2.1D-10, -2.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.929647 1 Gd gxyyz 110 3.830946 1 Gd gxyzz
111 -1.643205 1 Gd gxzzz 108 -1.276974 1 Gd gxyyy
173 -0.199973 2 Br fyyz 174 -0.155404 2 Br fyzz
175 0.066657 2 Br fzzz 172 0.051801 2 Br fyyy
Vector 103 Occ=0.000000D+00 E= 1.432921D+00
MO Center= -8.2D-01, -2.1D-10, -2.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.929647 1 Gd gxyzz 109 -3.830946 1 Gd gxyyz
108 -1.643205 1 Gd gxyyy 111 1.276974 1 Gd gxzzz
174 -0.199973 2 Br fyzz 173 0.155404 2 Br fyyz
172 0.066657 2 Br fyyy 175 -0.051801 2 Br fzzz
Vector 104 Occ=0.000000D+00 E= 1.477844D+00
MO Center= -5.9D-01, 3.5D-10, 3.5D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.260985 1 Gd gxxyy 107 -3.260985 1 Gd gxxzz
112 -0.556071 1 Gd gyyyy 116 0.556071 1 Gd gzzzz
179 0.345010 2 Br fxyy 181 -0.345010 2 Br fxzz
151 -0.244638 2 Br dyy 153 0.244638 2 Br dzz
169 0.225528 2 Br fxyy 171 -0.225528 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 1.477844D+00
MO Center= -5.9D-01, 1.0D-10, 1.1D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.522001 1 Gd gxxyz 113 -1.112110 1 Gd gyyyz
115 -1.112110 1 Gd gyzzz 180 0.690020 2 Br fxyz
152 -0.489277 2 Br dyz 170 0.451057 2 Br fxyz
158 0.371128 2 Br dyz 164 -0.265677 2 Br dyz
96 0.255177 1 Gd fxyz 86 0.206721 1 Gd fxyz
Vector 106 Occ=0.000000D+00 E= 1.496670D+00
MO Center= -3.0D-01, 1.4D-07, 1.4D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.752651 1 Gd gxxxz 103 2.737763 1 Gd gxxxy
132 2.177904 2 Br pz 131 2.166124 2 Br py
25 2.099592 1 Gd pz 24 2.088236 1 Gd py
22 2.042417 1 Gd pz 21 2.031371 1 Gd py
178 -1.962335 2 Br fxxz 177 -1.951722 2 Br fxxy
Vector 107 Occ=0.000000D+00 E= 1.496670D+00
MO Center= -3.0D-01, -8.4D-10, -1.0D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.752651 1 Gd gxxxy 104 -2.737763 1 Gd gxxxz
131 2.177904 2 Br py 132 -2.166124 2 Br pz
24 2.099592 1 Gd py 25 -2.088236 1 Gd pz
21 2.042417 1 Gd py 22 -2.031371 1 Gd pz
177 -1.962335 2 Br fxxy 178 1.951722 2 Br fxxz
Vector 108 Occ=0.000000D+00 E= 1.505133D+00
MO Center= -7.8D-01, -6.6D-08, -6.7D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.410550 1 Gd s 9 -10.811262 1 Gd s
105 9.023682 1 Gd gxxyy 107 9.023682 1 Gd gxxzz
53 -7.649654 1 Gd dyy 55 -7.649654 1 Gd dzz
114 7.539670 1 Gd gyyzz 122 7.460234 2 Br s
50 -6.403361 1 Gd dxx 59 3.835525 1 Gd dyy
Vector 109 Occ=0.000000D+00 E= 1.599582D+00
MO Center= -4.8D-01, 2.9D-07, 2.9D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.630718 1 Gd px 20 8.945406 1 Gd px
122 8.237003 2 Br s 82 -6.722688 1 Gd fxxx
85 -6.746487 1 Gd fxyy 87 -6.746487 1 Gd fxzz
92 -5.677357 1 Gd fxxx 9 5.481425 1 Gd s
95 -5.432689 1 Gd fxyy 97 -5.432689 1 Gd fxzz
Vector 110 Occ=0.000000D+00 E= 1.612787D+00
MO Center= -8.6D-01, -3.4D-07, -3.6D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 9.539373 1 Gd pz 24 8.880788 1 Gd py
22 7.871520 1 Gd pz 21 7.328081 1 Gd py
84 -5.887205 1 Gd fxxz 89 -5.783214 1 Gd fyyz
91 -5.783214 1 Gd fzzz 83 -5.480760 1 Gd fxxy
88 -5.383948 1 Gd fyyy 90 -5.383948 1 Gd fyzz
Vector 111 Occ=0.000000D+00 E= 1.612787D+00
MO Center= -8.6D-01, -1.2D-08, 1.3D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.539373 1 Gd py 25 -8.880788 1 Gd pz
21 7.871520 1 Gd py 22 -7.328081 1 Gd pz
83 -5.887205 1 Gd fxxy 88 -5.783214 1 Gd fyyy
90 -5.783214 1 Gd fyzz 84 5.480760 1 Gd fxxz
89 5.383948 1 Gd fyyz 91 5.383948 1 Gd fzzz
Vector 112 Occ=0.000000D+00 E= 1.675241D+00
MO Center= -6.1D-01, -1.7D-09, -1.7D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.251896 1 Gd dyy 49 -1.251896 1 Gd dzz
53 -0.663059 1 Gd dyy 55 0.663059 1 Gd dzz
151 0.430894 2 Br dyy 153 -0.430894 2 Br dzz
157 -0.394088 2 Br dyy 159 0.394088 2 Br dzz
59 0.389261 1 Gd dyy 61 -0.389261 1 Gd dzz
Vector 113 Occ=0.000000D+00 E= 1.675241D+00
MO Center= -6.1D-01, -1.5D-09, -1.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.503804 1 Gd dyz 54 -1.326166 1 Gd dyz
152 0.861791 2 Br dyz 158 -0.788180 2 Br dyz
60 0.778524 1 Gd dyz 36 -0.665490 1 Gd dyz
113 -0.664617 1 Gd gyyyz 115 -0.664617 1 Gd gyzzz
42 -0.557153 1 Gd dyz 170 -0.271452 2 Br fxyz
Vector 114 Occ=0.000000D+00 E= 1.683360D+00
MO Center= 4.0D-01, -1.7D-08, -1.7D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -1.334683 2 Br dxy 150 -1.333487 2 Br dxz
24 1.322213 1 Gd py 25 1.321028 1 Gd pz
155 1.261541 2 Br dxy 156 1.260411 2 Br dxz
21 1.136220 1 Gd py 22 1.135202 1 Gd pz
45 1.100602 1 Gd dxy 46 1.099616 1 Gd dxz
Vector 115 Occ=0.000000D+00 E= 1.683360D+00
MO Center= 4.0D-01, -1.4D-10, -1.5D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -1.333487 2 Br dxy 150 1.334683 2 Br dxz
24 1.321028 1 Gd py 25 -1.322213 1 Gd pz
155 1.260411 2 Br dxy 156 -1.261541 2 Br dxz
21 1.135202 1 Gd py 22 -1.136220 1 Gd pz
45 1.099616 1 Gd dxy 46 -1.100602 1 Gd dxz
Vector 116 Occ=0.000000D+00 E= 1.757978D+00
MO Center= 1.3D+00, -3.4D-10, -3.4D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.556958 2 Br dyz 158 -2.552243 2 Br dyz
106 2.387655 1 Gd gxxyz 164 1.081085 2 Br dyz
54 -0.835737 1 Gd dyz 113 0.821978 1 Gd gyyyz
115 0.821978 1 Gd gyzzz 146 -0.742841 2 Br dyz
48 -0.508666 1 Gd dyz 60 -0.327464 1 Gd dyz
Vector 117 Occ=0.000000D+00 E= 1.757978D+00
MO Center= 1.3D+00, -3.0D-10, -3.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.278480 2 Br dyy 153 -1.278480 2 Br dzz
157 -1.276122 2 Br dyy 159 1.276122 2 Br dzz
105 1.193825 1 Gd gxxyy 107 -1.193825 1 Gd gxxzz
163 0.540543 2 Br dyy 165 -0.540543 2 Br dzz
53 -0.417865 1 Gd dyy 55 0.417865 1 Gd dzz
Vector 118 Occ=0.000000D+00 E= 1.787101D+00
MO Center= 1.7D+00, 2.5D-11, 1.9D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.381657 2 Br fyzz 184 -2.270477 2 Br fyzz
172 -1.127230 2 Br fyyy 182 0.756816 2 Br fyyy
110 0.646856 1 Gd gxyzz 173 -0.595974 2 Br fyyz
183 0.400142 2 Br fyyz 108 -0.215613 1 Gd gxyyy
175 0.198660 2 Br fzzz 90 0.148186 1 Gd fyzz
Vector 119 Occ=0.000000D+00 E= 1.787101D+00
MO Center= 1.7D+00, 1.9D-11, 2.3D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.381657 2 Br fyyz 183 -2.270477 2 Br fyyz
175 -1.127230 2 Br fzzz 185 0.756816 2 Br fzzz
109 0.646856 1 Gd gxyyz 174 0.595974 2 Br fyzz
184 -0.400142 2 Br fyzz 111 -0.215613 1 Gd gxzzz
172 -0.198660 2 Br fyyy 89 0.148186 1 Gd fyyz
Vector 120 Occ=0.000000D+00 E= 1.799253D+00
MO Center= 1.6D+00, -1.7D-07, -1.7D-07, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 66.148189 2 Br s 121 -21.303227 2 Br s
154 -20.710543 2 Br dxx 157 -19.650954 2 Br dyy
159 -19.650954 2 Br dzz 123 17.813358 2 Br s
160 -12.547363 2 Br dxx 163 -11.635047 2 Br dyy
165 -11.635047 2 Br dzz 8 -4.696662 1 Gd s
Vector 121 Occ=0.000000D+00 E= 1.813449D+00
MO Center= 1.6D+00, 3.0D-10, 3.0D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.834505 2 Br fxyy 171 -2.834505 2 Br fxzz
179 -2.076360 2 Br fxyy 181 2.076360 2 Br fxzz
105 -0.549287 1 Gd gxxyy 107 0.549287 1 Gd gxxzz
85 -0.279162 1 Gd fxyy 87 0.279162 1 Gd fxzz
95 -0.150764 1 Gd fxyy 97 0.150764 1 Gd fxzz
Vector 122 Occ=0.000000D+00 E= 1.813449D+00
MO Center= 1.6D+00, 2.5D-10, 2.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.669010 2 Br fxyz 180 -4.152720 2 Br fxyz
106 -1.098580 1 Gd gxxyz 86 -0.558325 1 Gd fxyz
96 -0.301528 1 Gd fxyz 66 0.250442 1 Gd fxyz
60 -0.184208 1 Gd dyz 76 0.140447 1 Gd fxyz
164 0.138363 2 Br dyz 48 0.124222 1 Gd dyz
Vector 123 Occ=0.000000D+00 E= 1.862095D+00
MO Center= 5.9D-01, 6.4D-08, 6.4D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.107432 2 Br s 154 -7.072171 2 Br dxx
123 6.505590 2 Br s 20 6.322429 1 Gd px
121 -6.138861 2 Br s 23 5.905054 1 Gd px
130 5.907927 2 Br px 157 -5.039247 2 Br dyy
159 -5.039247 2 Br dzz 82 -4.662581 1 Gd fxxx
Vector 124 Occ=0.000000D+00 E= 1.894678D+00
MO Center= 1.0D+00, -2.7D-08, -2.7D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.937293 1 Gd dxy 52 2.925960 1 Gd dxz
103 -2.544685 1 Gd gxxxy 104 -2.534867 1 Gd gxxxz
108 -2.537027 1 Gd gxyyy 109 -2.527237 1 Gd gxyyz
110 -2.537025 1 Gd gxyzz 111 -2.527238 1 Gd gxzzz
167 -2.252972 2 Br fxxy 177 2.262249 2 Br fxxy
Vector 125 Occ=0.000000D+00 E= 1.894678D+00
MO Center= 1.0D+00, -1.7D-10, -5.1D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.925960 1 Gd dxy 52 -2.937293 1 Gd dxz
103 -2.534867 1 Gd gxxxy 104 2.544685 1 Gd gxxxz
108 -2.527238 1 Gd gxyyy 109 2.537025 1 Gd gxyyz
110 -2.527237 1 Gd gxyzz 111 2.537027 1 Gd gxzzz
178 -2.262249 2 Br fxxz 167 -2.244279 2 Br fxxy
Vector 126 Occ=0.000000D+00 E= 1.960264D+00
MO Center= 8.6D-01, 5.5D-08, 5.5D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.887410 1 Gd gxxxy 104 2.875204 1 Gd gxxxz
51 -2.282889 1 Gd dxy 52 -2.273238 1 Gd dxz
155 1.519428 2 Br dxy 156 1.513005 2 Br dxz
167 -1.378729 2 Br fxxy 168 -1.372901 2 Br fxxz
108 1.245867 1 Gd gxyyy 109 1.240599 1 Gd gxyyz
Vector 127 Occ=0.000000D+00 E= 1.960264D+00
MO Center= 8.6D-01, -7.0D-10, 1.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.875204 1 Gd gxxxy 104 -2.887410 1 Gd gxxxz
51 -2.273238 1 Gd dxy 52 2.282889 1 Gd dxz
155 1.513005 2 Br dxy 156 -1.519428 2 Br dxz
167 -1.372901 2 Br fxxy 168 1.378729 2 Br fxxz
108 1.240600 1 Gd gxyyy 109 -1.245866 1 Gd gxyyz
Vector 128 Occ=0.000000D+00 E= 2.057414D+00
MO Center= 1.3D+00, -1.8D-08, -1.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.855046 2 Br s 130 -9.813838 2 Br px
136 -8.661349 2 Br px 8 7.173344 1 Gd s
121 -6.960364 2 Br s 157 -6.654203 2 Br dyy
159 -6.654203 2 Br dzz 123 6.515596 2 Br s
179 6.498359 2 Br fxyy 181 6.498359 2 Br fxzz
Vector 129 Occ=0.000000D+00 E= 2.114759D+00
MO Center= 1.7D+00, -1.0D-09, -1.1D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.542569 2 Br pz 131 17.721998 2 Br py
129 11.203661 2 Br pz 128 10.159936 2 Br py
135 -6.580099 2 Br pz 183 -6.377338 2 Br fyyz
185 -6.377339 2 Br fzzz 178 -6.248690 2 Br fxxz
134 -5.967102 2 Br py 182 -5.783231 2 Br fyyy
Vector 130 Occ=0.000000D+00 E= 2.114759D+00
MO Center= 1.7D+00, 1.5D-10, -1.3D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 19.542569 2 Br py 132 -17.721998 2 Br pz
128 11.203661 2 Br py 129 -10.159936 2 Br pz
134 -6.580099 2 Br py 182 -6.377339 2 Br fyyy
184 -6.377338 2 Br fyzz 177 -6.248690 2 Br fxxy
135 5.967102 2 Br pz 183 5.783230 2 Br fyyz
Vector 131 Occ=0.000000D+00 E= 2.156916D+00
MO Center= -8.6D-01, 3.1D-10, 3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.804018 1 Gd fyyz 99 -1.491059 1 Gd fyyz
90 1.420277 1 Gd fyzz 91 -0.934648 1 Gd fzzz
69 -0.903177 1 Gd fyyz 100 -0.755243 1 Gd fyzz
79 -0.576101 1 Gd fyyz 101 0.497023 1 Gd fzzz
88 -0.473413 1 Gd fyyy 70 -0.457473 1 Gd fyzz
Vector 132 Occ=0.000000D+00 E= 2.156916D+00
MO Center= -8.6D-01, 2.9D-10, 3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.804018 1 Gd fyzz 100 -1.491059 1 Gd fyzz
89 -1.420277 1 Gd fyyz 88 -0.934648 1 Gd fyyy
70 -0.903177 1 Gd fyzz 99 0.755243 1 Gd fyyz
80 -0.576101 1 Gd fyzz 98 0.497023 1 Gd fyyy
91 0.473413 1 Gd fzzz 69 0.457473 1 Gd fyyz
Vector 133 Occ=0.000000D+00 E= 2.215236D+00
MO Center= -8.1D-01, 2.5D-10, 2.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.162759 1 Gd fxyz 96 -3.095393 1 Gd fxyz
66 -1.627816 1 Gd fxyz 180 -1.331201 2 Br fxyz
76 -1.025324 1 Gd fxyz 170 0.966064 2 Br fxyz
106 -0.493829 1 Gd gxxyz 113 0.247296 1 Gd gyyyz
115 0.247296 1 Gd gyzzz 164 0.184169 2 Br dyz
Vector 134 Occ=0.000000D+00 E= 2.215236D+00
MO Center= -8.1D-01, 2.7D-10, 2.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.581380 1 Gd fxyy 87 -2.581380 1 Gd fxzz
95 -1.547696 1 Gd fxyy 97 1.547696 1 Gd fxzz
65 -0.813908 1 Gd fxyy 67 0.813908 1 Gd fxzz
179 -0.665600 2 Br fxyy 181 0.665600 2 Br fxzz
75 -0.512663 1 Gd fxyy 77 0.512663 1 Gd fxzz
Vector 135 Occ=0.000000D+00 E= 2.328106D+00
MO Center= 7.9D-01, 4.2D-08, 4.2D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.259912 2 Br s 130 14.890124 2 Br px
121 -11.744844 2 Br s 157 -11.259148 2 Br dyy
159 -11.259148 2 Br dzz 123 9.109979 2 Br s
127 8.537300 2 Br px 154 -8.475139 2 Br dxx
160 -7.310587 2 Br dxx 176 -7.011787 2 Br fxxx
Vector 136 Occ=0.000000D+00 E= 2.377408D+00
MO Center= -8.3D-01, -3.1D-08, -3.1D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.896914 1 Gd dxy 52 2.892391 1 Gd dxz
103 -2.619826 1 Gd gxxxy 104 -2.615736 1 Gd gxxxz
93 -2.368948 1 Gd fxxy 94 -2.365249 1 Gd fxxz
83 2.107169 1 Gd fxxy 84 2.103880 1 Gd fxxz
108 -1.464666 1 Gd gxyyy 109 -1.462380 1 Gd gxyyz
Vector 137 Occ=0.000000D+00 E= 2.377408D+00
MO Center= -8.3D-01, 2.7D-10, -4.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.892391 1 Gd dxy 52 -2.896914 1 Gd dxz
103 -2.615736 1 Gd gxxxy 104 2.619826 1 Gd gxxxz
93 -2.365249 1 Gd fxxy 94 2.368948 1 Gd fxxz
83 2.103880 1 Gd fxxy 84 -2.107169 1 Gd fxxz
108 -1.462380 1 Gd gxyyy 109 1.464667 1 Gd gxyyz
Vector 138 Occ=0.000000D+00 E= 2.417803D+00
MO Center= -1.9D-01, 2.0D-08, 2.1D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.683025 2 Br s 130 9.064236 2 Br px
127 5.269155 2 Br px 154 -3.895920 2 Br dxx
123 3.290695 2 Br s 133 -3.243134 2 Br px
179 -3.067763 2 Br fxyy 181 -3.067763 2 Br fxzz
121 -2.909595 2 Br s 169 -2.736070 2 Br fxyy
Vector 139 Occ=0.000000D+00 E= 2.662189D+00
MO Center= 2.4D-01, 9.4D-10, 1.2D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.898968 2 Br px 122 15.158186 2 Br s
127 11.326135 2 Br px 136 7.466991 2 Br px
53 6.939882 1 Gd dyy 55 6.939882 1 Gd dzz
114 -6.745978 1 Gd gyyzz 154 -6.657119 2 Br dxx
133 -6.593158 2 Br px 169 -6.350943 2 Br fxyy
Vector 140 Occ=0.000000D+00 E= 3.578923D+00
MO Center= -8.6D-01, -1.7D-08, -1.7D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.618399 1 Gd gyyzz 105 16.581590 1 Gd gxxyy
107 16.581590 1 Gd gxxzz 53 -12.899723 1 Gd dyy
55 -12.899723 1 Gd dzz 50 -9.774132 1 Gd dxx
112 9.309012 1 Gd gyyyy 116 9.309012 1 Gd gzzzz
6 7.966564 1 Gd s 9 -7.453507 1 Gd s
Vector 141 Occ=0.000000D+00 E= 3.781876D+00
MO Center= -8.8D-01, -4.5D-10, -4.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.481789 1 Gd dyz 106 -39.196893 1 Gd gxxyz
113 -39.249509 1 Gd gyyyz 115 -39.249509 1 Gd gyzzz
48 -16.867713 1 Gd dyz 42 3.254909 1 Gd dyz
60 -2.463398 1 Gd dyz 164 0.327128 2 Br dyz
158 -0.275409 2 Br dyz 36 -0.261519 1 Gd dyz
Vector 142 Occ=0.000000D+00 E= 3.781896D+00
MO Center= -8.8D-01, -1.1D-10, -1.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.240886 1 Gd dyy 55 -31.240886 1 Gd dzz
105 -19.598444 1 Gd gxxyy 107 19.598444 1 Gd gxxzz
112 -19.624748 1 Gd gyyyy 116 19.624748 1 Gd gzzzz
47 -8.433852 1 Gd dyy 49 8.433852 1 Gd dzz
41 1.627451 1 Gd dyy 43 -1.627451 1 Gd dzz
Vector 143 Occ=0.000000D+00 E= 4.149323D+00
MO Center= 6.9D-01, -2.0D-07, -2.0D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 28.221827 1 Gd px 130 19.228003 2 Br px
85 -14.701837 1 Gd fxyy 87 -14.701837 1 Gd fxzz
82 -14.462657 1 Gd fxxx 127 10.334428 2 Br px
17 -9.533063 1 Gd px 169 -6.983051 2 Br fxyy
171 -6.983051 2 Br fxzz 166 -6.821660 2 Br fxxx
Vector 144 Occ=0.000000D+00 E= 4.187043D+00
MO Center= -1.2D+00, 1.7D-07, 1.8D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 30.550975 1 Gd pz 21 29.586345 1 Gd py
52 19.867150 1 Gd dxz 51 19.239856 1 Gd dxy
84 -15.674899 1 Gd fxxz 89 -15.599430 1 Gd fyyz
91 -15.599430 1 Gd fzzz 83 -15.179973 1 Gd fxxy
88 -15.106887 1 Gd fyyy 90 -15.106887 1 Gd fyzz
Vector 145 Occ=0.000000D+00 E= 4.187043D+00
MO Center= -1.2D+00, 2.6D-09, -2.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 30.550977 1 Gd py 22 -29.586347 1 Gd pz
51 19.867148 1 Gd dxy 52 -19.239854 1 Gd dxz
83 -15.674899 1 Gd fxxy 88 -15.599431 1 Gd fyyy
90 -15.599431 1 Gd fyzz 84 15.179974 1 Gd fxxz
89 15.106888 1 Gd fyyz 91 15.106888 1 Gd fzzz
Vector 146 Occ=0.000000D+00 E= 4.193066D+00
MO Center= 1.3D+00, 1.1D-07, 1.1D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 24.573107 2 Br pz 131 24.086067 2 Br py
52 -13.721237 1 Gd dxz 51 -13.449282 1 Gd dxy
129 13.135008 2 Br pz 128 12.874671 2 Br py
22 11.083868 1 Gd pz 21 10.864185 1 Gd py
168 -8.978876 2 Br fxxz 173 -8.870516 2 Br fyyz
Vector 147 Occ=0.000000D+00 E= 4.193066D+00
MO Center= 1.3D+00, 1.1D-09, -1.1D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 24.573108 2 Br py 132 -24.086068 2 Br pz
51 -13.721240 1 Gd dxy 52 13.449285 1 Gd dxz
128 13.135008 2 Br py 129 -12.874671 2 Br pz
21 11.083863 1 Gd py 22 -10.864180 1 Gd pz
167 -8.978876 2 Br fxxy 172 -8.870516 2 Br fyyy
Vector 148 Occ=0.000000D+00 E= 4.290497D+00
MO Center= -3.2D-01, -8.3D-08, -8.3D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.810625 1 Gd px 82 -18.953683 1 Gd fxxx
85 -18.746460 1 Gd fxyy 87 -18.746460 1 Gd fxzz
17 -12.198617 1 Gd px 50 9.646567 1 Gd dxx
23 6.401370 1 Gd px 114 6.322703 1 Gd gyyzz
102 -5.678943 1 Gd gxxxx 122 5.112518 2 Br s
Vector 149 Occ=0.000000D+00 E= 4.372533D+00
MO Center= -1.3D-01, -1.0D-12, 1.5D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.429877 1 Gd dxy 52 -39.265249 1 Gd dxz
108 -24.753475 1 Gd gxyyy 109 24.650123 1 Gd gxyyz
110 -24.753473 1 Gd gxyzz 111 24.650124 1 Gd gxzzz
103 -24.284336 1 Gd gxxxy 104 24.182944 1 Gd gxxxz
131 13.081834 2 Br py 132 -13.027215 2 Br pz
Vector 150 Occ=0.000000D+00 E= 4.372533D+00
MO Center= -1.3D-01, -1.8D-08, -1.8D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.265249 1 Gd dxy 52 39.429876 1 Gd dxz
108 -24.650124 1 Gd gxyyy 109 -24.753473 1 Gd gxyyz
110 -24.650122 1 Gd gxyzz 111 -24.753475 1 Gd gxzzz
103 -24.182944 1 Gd gxxxy 104 -24.284336 1 Gd gxxxz
131 13.027215 2 Br py 132 13.081834 2 Br pz
Vector 151 Occ=0.000000D+00 E= 4.500985D+00
MO Center= 1.7D+00, 1.5D-08, 1.5D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 44.014491 2 Br px 127 23.761827 2 Br px
166 -15.363129 2 Br fxxx 169 -15.346179 2 Br fxyy
171 -15.346179 2 Br fxzz 122 12.565385 2 Br s
179 -12.439613 2 Br fxyy 181 -12.439613 2 Br fxzz
176 -11.929987 2 Br fxxx 20 -11.517006 1 Gd px
Vector 152 Occ=0.000000D+00 E= 5.200799D+00
MO Center= -5.6D-01, 3.1D-09, 3.1D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.322064 1 Gd dxx 102 -21.491368 1 Gd gxxxx
114 16.355674 1 Gd gyyzz 105 -14.067346 1 Gd gxxyy
107 -14.067346 1 Gd gxxzz 53 -11.560286 1 Gd dyy
55 -11.560286 1 Gd dzz 20 -8.317738 1 Gd px
112 8.177840 1 Gd gyyyy 116 8.177840 1 Gd gzzzz
Vector 153 Occ=0.000000D+00 E= 6.983828D+00
MO Center= -8.6D-01, -8.9D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.713888 1 Gd fyzz 79 2.634198 1 Gd fyyz
90 -1.875779 1 Gd fyzz 89 -1.820699 1 Gd fyyz
70 -1.497638 1 Gd fyzz 69 -1.453662 1 Gd fyyz
78 -0.904638 1 Gd fyyy 81 -0.878074 1 Gd fzzz
88 0.625236 1 Gd fyyy 91 0.606877 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 6.983828D+00
MO Center= -8.6D-01, -8.9D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.713888 1 Gd fyyz 80 -2.634198 1 Gd fyzz
89 -1.875779 1 Gd fyyz 90 1.820699 1 Gd fyzz
69 -1.497638 1 Gd fyyz 70 1.453662 1 Gd fyzz
81 -0.904638 1 Gd fzzz 78 0.878074 1 Gd fyyy
91 0.625236 1 Gd fzzz 88 -0.606877 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.014604D+00
MO Center= -8.6D-01, -6.1D-10, -6.1D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.201854 1 Gd fxyz 86 -4.356367 1 Gd fxyz
66 -3.404143 1 Gd fxyz 96 1.508857 1 Gd fxyz
180 0.325701 2 Br fxyz 170 -0.142950 2 Br fxyz
106 0.128843 1 Gd gxxyz 164 -0.080720 2 Br dyz
42 0.056958 1 Gd dyz 60 0.053126 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.014606D+00
MO Center= -8.6D-01, -5.4D-10, -5.4D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.100927 1 Gd fxyy 77 -3.100927 1 Gd fxzz
85 -2.178183 1 Gd fxyy 87 2.178183 1 Gd fxzz
65 -1.702072 1 Gd fxyy 67 1.702072 1 Gd fxzz
95 0.754428 1 Gd fxyy 97 -0.754428 1 Gd fxzz
179 0.162850 2 Br fxyy 181 -0.162850 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.107098D+00
MO Center= -9.1D-01, 2.6D-09, 2.6D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.801532 1 Gd fxxy 74 2.802431 1 Gd fxxz
83 -2.026665 1 Gd fxxy 84 -2.027315 1 Gd fxxz
63 -1.511697 1 Gd fxxy 64 -1.512182 1 Gd fxxz
93 1.026309 1 Gd fxxy 94 1.026638 1 Gd fxxz
78 -0.701158 1 Gd fyyy 79 -0.701400 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.107098D+00
MO Center= -9.1D-01, 6.2D-11, 4.5D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.802431 1 Gd fxxy 74 -2.801532 1 Gd fxxz
83 -2.027315 1 Gd fxxy 84 2.026665 1 Gd fxxz
63 -1.512182 1 Gd fxxy 64 1.511697 1 Gd fxxz
93 1.026638 1 Gd fxxy 94 -1.026309 1 Gd fxxz
78 -0.701383 1 Gd fyyy 79 0.701175 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.177799D+00
MO Center= -9.3D-01, -2.0D-09, -2.0D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.446005 1 Gd fxyy 77 2.446005 1 Gd fxzz
122 2.422904 2 Br s 85 -2.128705 1 Gd fxyy
87 -2.128705 1 Gd fxzz 72 -1.629579 1 Gd fxxx
26 -1.484286 1 Gd px 65 -1.301349 1 Gd fxyy
67 -1.301349 1 Gd fxzz 136 -1.289516 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.501780D+00
MO Center= -8.7D-01, 9.4D-10, 9.4D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.165944 1 Gd dyz 106 -8.711247 1 Gd gxxyz
113 -8.718156 1 Gd gyyyz 115 -8.718156 1 Gd gyzzz
48 -7.434976 1 Gd dyz 42 5.581263 1 Gd dyz
36 -2.513775 1 Gd dyz 60 -0.928257 1 Gd dyz
164 0.139908 2 Br dyz 158 -0.099199 2 Br dyz
Vector 161 Occ=0.000000D+00 E= 7.501781D+00
MO Center= -8.7D-01, 9.1D-10, 9.1D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.583016 1 Gd dyy 55 -7.583016 1 Gd dzz
105 -4.355651 1 Gd gxxyy 107 4.355651 1 Gd gxxzz
112 -4.359106 1 Gd gyyyy 116 4.359106 1 Gd gzzzz
47 -3.717500 1 Gd dyy 49 3.717500 1 Gd dzz
41 2.790634 1 Gd dyy 43 -2.790634 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 7.806065D+00
MO Center= -8.8D-01, 1.5D-07, 1.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.910474 1 Gd s 8 -24.062241 1 Gd s
114 17.227615 1 Gd gyyzz 105 16.204406 1 Gd gxxyy
107 16.204406 1 Gd gxxzz 47 10.299862 1 Gd dyy
49 10.299862 1 Gd dzz 44 9.502987 1 Gd dxx
53 -9.127852 1 Gd dyy 55 -9.127852 1 Gd dzz
Vector 163 Occ=0.000000D+00 E= 7.837961D+00
MO Center= -8.0D-01, -9.7D-08, -9.7D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.402318 1 Gd dxy 52 18.349107 1 Gd dxz
108 -10.976918 1 Gd gxyyy 109 -10.945178 1 Gd gxyyz
110 -10.976918 1 Gd gxyzz 111 -10.945178 1 Gd gxzzz
103 -10.627369 1 Gd gxxxy 104 -10.596639 1 Gd gxxxz
45 -7.438217 1 Gd dxy 46 -7.416709 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 7.837961D+00
MO Center= -8.0D-01, 5.3D-10, 2.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.349107 1 Gd dxy 52 -18.402318 1 Gd dxz
108 -10.945178 1 Gd gxyyy 109 10.976918 1 Gd gxyyz
110 -10.945178 1 Gd gxyzz 111 10.976918 1 Gd gxzzz
103 -10.596639 1 Gd gxxxy 104 10.627369 1 Gd gxxxz
45 -7.416709 1 Gd dxy 46 7.438217 1 Gd dxz
Vector 165 Occ=0.000000D+00 E= 9.167696D+00
MO Center= 9.4D-01, 4.6D-08, 4.6D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 39.037487 2 Br s 122 34.459537 2 Br s
119 30.302290 2 Br s 121 -17.150495 2 Br s
50 -15.858400 1 Gd dxx 157 -15.342173 2 Br dyy
159 -15.342173 2 Br dzz 20 -14.821146 1 Gd px
154 -14.395822 2 Br dxx 148 -11.241757 2 Br dxx
Vector 166 Occ=0.000000D+00 E= 9.566291D+00
MO Center= -8.4D-01, -2.6D-06, -2.6D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 146.949294 1 Gd px 82 -59.109999 1 Gd fxxx
85 -58.971790 1 Gd fxyy 87 -58.971790 1 Gd fxzz
17 -52.671697 1 Gd px 23 -17.584499 1 Gd px
120 10.918601 2 Br s 119 8.537770 2 Br s
122 8.125731 2 Br s 50 6.337617 1 Gd dxx
Vector 167 Occ=0.000000D+00 E= 9.567211D+00
MO Center= -8.6D-01, 2.2D-06, 2.7D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 120.318405 1 Gd pz 21 96.877444 1 Gd py
84 -48.501545 1 Gd fxxz 89 -48.528912 1 Gd fyyz
91 -48.528914 1 Gd fzzz 19 -43.205001 1 Gd pz
83 -39.052261 1 Gd fxxy 88 -39.074297 1 Gd fyyy
90 -39.074296 1 Gd fyzz 18 -34.787613 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.567211D+00
MO Center= -8.6D-01, 2.9D-07, -2.3D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 120.318405 1 Gd py 22 -96.877444 1 Gd pz
83 -48.501545 1 Gd fxxy 88 -48.528914 1 Gd fyyy
90 -48.528912 1 Gd fyzz 18 -43.205001 1 Gd py
84 39.052261 1 Gd fxxz 89 39.074296 1 Gd fyyz
91 39.074298 1 Gd fzzz 19 34.787613 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 1.014895D+01
MO Center= -3.5D-02, 3.5D-08, 3.5D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 49.430946 1 Gd px 50 -35.691887 1 Gd dxx
120 -25.104922 2 Br s 85 -22.013370 1 Gd fxyy
87 -22.013370 1 Gd fxzz 82 -21.097442 1 Gd fxxx
119 -19.858251 2 Br s 102 19.481708 1 Gd gxxxx
17 -18.723284 1 Gd px 105 15.184094 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.758934D+01
MO Center= -8.8D-01, 5.6D-08, 5.6D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.733607 1 Gd s 5 -26.927919 1 Gd s
8 -21.340148 1 Gd s 38 -13.315735 1 Gd dxx
41 -13.035533 1 Gd dyy 43 -13.035533 1 Gd dzz
105 12.662331 1 Gd gxxyy 107 12.662331 1 Gd gxxzz
44 11.051597 1 Gd dxx 114 11.106729 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.905011D+01
MO Center= -8.6D-01, -5.7D-08, -5.9D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 59.847943 1 Gd pz 21 57.890588 1 Gd py
84 -25.928293 1 Gd fxxz 89 -25.940022 1 Gd fyyz
91 -25.940023 1 Gd fzzz 83 -25.080296 1 Gd fxxy
88 -25.091642 1 Gd fyyy 90 -25.091642 1 Gd fyzz
74 -12.492050 1 Gd fxxz 79 -12.486218 1 Gd fyyz
Vector 172 Occ=0.000000D+00 E= 1.905011D+01
MO Center= -8.6D-01, -9.4D-10, 9.0D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 59.847943 1 Gd py 22 -57.890588 1 Gd pz
83 -25.928293 1 Gd fxxy 88 -25.940023 1 Gd fyyy
90 -25.940022 1 Gd fyzz 84 25.080296 1 Gd fxxz
89 25.091642 1 Gd fyyz 91 25.091642 1 Gd fzzz
73 -12.492050 1 Gd fxxy 78 -12.486218 1 Gd fyyy
Vector 173 Occ=0.000000D+00 E= 1.909596D+01
MO Center= -8.4D-01, -1.0D-09, -1.0D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 85.057306 1 Gd px 82 -36.931119 1 Gd fxxx
85 -36.983677 1 Gd fxyy 87 -36.983677 1 Gd fxzz
72 -17.440984 1 Gd fxxx 75 -17.413238 1 Gd fxyy
77 -17.413238 1 Gd fxzz 14 7.060560 1 Gd px
23 -6.188445 1 Gd px 50 -2.213161 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.726607D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.110213 1 Gd s 32 -35.701138 1 Gd dxx
35 -35.735623 1 Gd dyy 37 -35.735623 1 Gd dzz
4 -33.644100 1 Gd s 3 20.537122 1 Gd s
38 -19.857426 1 Gd dxx 41 -19.708624 1 Gd dyy
43 -19.708624 1 Gd dzz 8 -17.999545 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.314645D+01
MO Center= -8.6D-01, 5.0D-09, 5.0D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 29.714959 1 Gd pz 18 29.538745 1 Gd py
74 -12.062807 1 Gd fxxz 79 -12.058512 1 Gd fyyz
81 -12.058512 1 Gd fzzz 73 -11.991273 1 Gd fxxy
78 -11.987004 1 Gd fyyy 80 -11.987004 1 Gd fyzz
22 -11.496818 1 Gd pz 21 -11.428641 1 Gd py
Vector 176 Occ=0.000000D+00 E= 5.314645D+01
MO Center= -8.6D-01, 1.1D-11, -1.1D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.714959 1 Gd py 19 -29.538745 1 Gd pz
73 -12.062807 1 Gd fxxy 78 -12.058512 1 Gd fyyy
80 -12.058512 1 Gd fyzz 74 11.991273 1 Gd fxxz
79 11.987004 1 Gd fyyz 81 11.987004 1 Gd fzzz
21 -11.496818 1 Gd py 22 11.428641 1 Gd pz
Vector 177 Occ=0.000000D+00 E= 5.325358D+01
MO Center= -8.6D-01, -4.2D-12, -4.1D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.479854 1 Gd px 72 -17.127048 1 Gd fxxx
75 -17.111051 1 Gd fxyy 77 -17.111051 1 Gd fxzz
20 -14.775598 1 Gd px 23 10.307619 1 Gd px
62 -6.756696 1 Gd fxxx 65 -6.760907 1 Gd fxyy
67 -6.760907 1 Gd fxzz 92 -3.757366 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.754786D+01
MO Center= 1.7D+00, -7.0D-12, -7.0D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.792897 2 Br s 142 -15.988087 2 Br dxx
145 -15.985269 2 Br dyy 147 -15.985269 2 Br dzz
118 15.377972 2 Br s 121 13.328481 2 Br s
120 5.489385 2 Br s 148 -4.080324 2 Br dxx
151 -4.098187 2 Br dyy 153 -4.098187 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.087069D+02
MO Center= -8.6D-01, -3.8D-10, -3.7D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.834741 1 Gd s 4 -49.901331 1 Gd s
32 -38.204389 1 Gd dxx 35 -38.223498 1 Gd dyy
37 -38.223498 1 Gd dzz 3 37.591330 1 Gd s
2 -18.616409 1 Gd s 5 15.700660 1 Gd s
38 -15.474528 1 Gd dxx 41 -15.389908 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.277689D+02
MO Center= -8.6D-01, 9.6D-13, -9.7D-13, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -37.928707 1 Gd pz 21 37.131345 1 Gd py
19 28.573790 1 Gd pz 18 -27.973093 1 Gd py
16 -19.309099 1 Gd pz 15 18.903171 1 Gd py
64 -15.797381 1 Gd fxxz 69 -15.797689 1 Gd fyyz
71 -15.797689 1 Gd fzzz 63 15.465278 1 Gd fxxy
Vector 181 Occ=0.000000D+00 E= 1.277689D+02
MO Center= -8.6D-01, -7.2D-11, -7.0D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.928707 1 Gd py 22 37.131345 1 Gd pz
18 -28.573790 1 Gd py 19 -27.973093 1 Gd pz
15 19.309099 1 Gd py 16 18.903171 1 Gd pz
63 15.797381 1 Gd fxxy 68 15.797689 1 Gd fyyy
70 15.797689 1 Gd fyzz 64 15.465278 1 Gd fxxz
Vector 182 Occ=0.000000D+00 E= 1.277952D+02
MO Center= -8.6D-01, 4.1D-12, 4.1D-12, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.675739 1 Gd px 17 -39.906398 1 Gd px
14 27.018546 1 Gd px 62 22.120105 1 Gd fxxx
65 22.120981 1 Gd fxyy 67 22.120981 1 Gd fxzz
82 -17.921005 1 Gd fxxx 85 -17.913986 1 Gd fxyy
87 -17.913986 1 Gd fxzz 23 -11.988081 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.566380D+02
MO Center= -8.6D-01, -5.1D-11, -5.1D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 59.968938 1 Gd s 3 33.681642 1 Gd s
4 -32.508406 1 Gd s 32 -20.532908 1 Gd dxx
35 -20.540855 1 Gd dyy 37 -20.540855 1 Gd dzz
2 -18.226352 1 Gd s 5 12.760401 1 Gd s
38 -7.338739 1 Gd dxx 41 -7.303110 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.635088D+02
MO Center= -8.6D-01, -2.6D-12, -2.6D-12, r^2= 1.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.037389 1 Gd s 3 27.935960 1 Gd s
4 -21.455341 1 Gd s 2 -18.314662 1 Gd s
32 -12.162078 1 Gd dxx 35 -12.165848 1 Gd dyy
37 -12.165848 1 Gd dzz 5 9.072891 1 Gd s
7 -4.044367 1 Gd s 38 -3.961684 1 Gd dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811972D+02
MO Center= 1.7D+00, 4.8D-15, 4.8D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.198342D+01
MO Center= 1.7D+00, 9.1D-12, 9.1D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969411 2 Br s 119 -0.059562 2 Br s
122 -0.053930 2 Br s 142 0.030769 2 Br dxx
145 0.030781 2 Br dyy 147 0.030781 2 Br dzz
120 -0.030574 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.589634D+01
MO Center= 1.7D+00, -4.9D-12, -4.9D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000400 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.589611D+01
MO Center= 1.7D+00, 1.9D-13, 2.2D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.709127 2 Br py 126 -0.705317 2 Br pz
Vector 5 Occ=1.000000D+00 E=-5.589611D+01
MO Center= 1.7D+00, -4.9D-12, -5.0D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.709127 2 Br pz 125 0.705317 2 Br py
Vector 6 Occ=1.000000D+00 E=-1.383005D+01
MO Center= -8.6D-01, -1.8D-09, -1.8D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.046181 1 Gd s 5 -0.984604 1 Gd s
3 -0.599235 1 Gd s 6 -0.371243 1 Gd s
2 0.163721 1 Gd s 1 -0.028071 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.630269D+00
MO Center= -8.6D-01, 1.9D-09, 1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.499465 1 Gd py 16 0.499219 1 Gd pz
12 0.193902 1 Gd py 13 0.193807 1 Gd pz
18 -0.077738 1 Gd py 19 -0.077700 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.630269D+00
MO Center= -8.6D-01, -1.2D-10, -1.2D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.499219 1 Gd py 16 -0.499465 1 Gd pz
12 0.193807 1 Gd py 13 -0.193902 1 Gd pz
18 -0.077700 1 Gd py 19 0.077738 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.625534D+00
MO Center= -8.6D-01, -1.1D-10, -1.1D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.706169 1 Gd px 11 0.274126 1 Gd px
17 -0.110122 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.569380D+00
MO Center= 1.7D+00, -7.4D-12, -7.4D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940059 2 Br s 121 0.065570 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.438756D+00
MO Center= 1.7D+00, -3.2D-12, -3.2D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016171 2 Br px 130 0.082301 2 Br px
133 0.031970 2 Br px 169 -0.029744 2 Br fxyy
171 -0.029744 2 Br fxzz 166 -0.029207 2 Br fxxx
179 -0.025171 2 Br fxyy 181 -0.025171 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.437721D+00
MO Center= 1.7D+00, 2.2D-11, 2.2D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.710762 2 Br py 129 0.710593 2 Br pz
131 0.043878 2 Br py 132 0.043868 2 Br pz
134 0.026959 2 Br py 135 0.026953 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.437721D+00
MO Center= 1.7D+00, -1.6D-12, -1.6D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.710593 2 Br py 129 -0.710762 2 Br pz
131 0.043868 2 Br py 132 -0.043878 2 Br pz
134 0.026953 2 Br py 135 -0.026959 2 Br pz
Vector 14 Occ=1.000000D+00 E=-5.136576D+00
MO Center= -8.6D-01, 9.1D-12, 9.0D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.241778 1 Gd dyz 42 0.528196 1 Gd dyz
48 0.135857 1 Gd dyz
Vector 15 Occ=1.000000D+00 E=-5.136576D+00
MO Center= -8.6D-01, 1.0D-11, 1.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.620889 1 Gd dyy 37 -0.620889 1 Gd dzz
41 0.264098 1 Gd dyy 43 -0.264098 1 Gd dzz
47 0.067928 1 Gd dyy 49 -0.067928 1 Gd dzz
Vector 16 Occ=1.000000D+00 E=-5.133103D+00
MO Center= -8.6D-01, -3.2D-12, -3.3D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.878369 1 Gd dxy 34 0.877905 1 Gd dxz
39 0.373816 1 Gd dxy 40 0.373619 1 Gd dxz
45 0.095125 1 Gd dxy 46 0.095075 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.133103D+00
MO Center= -8.6D-01, -7.3D-11, -7.3D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.877905 1 Gd dxy 34 -0.878369 1 Gd dxz
39 0.373619 1 Gd dxy 40 -0.373816 1 Gd dxz
45 0.095075 1 Gd dxy 46 -0.095125 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.131593D+00
MO Center= -8.6D-01, -3.6D-11, -3.6D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.717254 1 Gd dxx 35 -0.358421 1 Gd dyy
37 -0.358421 1 Gd dzz 38 0.305351 1 Gd dxx
41 -0.152589 1 Gd dyy 43 -0.152589 1 Gd dzz
44 0.076583 1 Gd dxx 47 -0.038438 1 Gd dyy
49 -0.038438 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.642943D+00
MO Center= 1.7D+00, -1.7D-11, -1.7D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965928 2 Br dxx 145 -0.483100 2 Br dyy
147 -0.483100 2 Br dzz 148 0.084469 2 Br dxx
151 -0.042978 2 Br dyy 153 -0.042978 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.642456D+00
MO Center= 1.7D+00, 3.0D-10, 3.0D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.184538 2 Br dxy 144 1.182112 2 Br dxz
149 0.103770 2 Br dxy 150 0.103558 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.642456D+00
MO Center= 1.7D+00, -9.6D-13, -3.2D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.182112 2 Br dxy 144 -1.184538 2 Br dxz
149 0.103558 2 Br dxy 150 -0.103770 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.641599D+00
MO Center= 1.7D+00, -3.0D-12, -3.0D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673782 2 Br dyz 152 0.145992 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.641599D+00
MO Center= 1.7D+00, -3.3D-12, -3.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836891 2 Br dyy 147 -0.836891 2 Br dzz
151 0.072996 2 Br dyy 153 -0.072996 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-1.927985D+00
MO Center= -8.6D-01, 1.1D-08, 1.1D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.710224 1 Gd s 4 -0.568387 1 Gd s
8 -0.557004 1 Gd s 6 0.294834 1 Gd s
3 0.279633 1 Gd s 44 -0.164261 1 Gd dxx
47 -0.163129 1 Gd dyy 49 -0.163129 1 Gd dzz
7 -0.131335 1 Gd s 38 -0.091232 1 Gd dxx
Vector 25 Occ=1.000000D+00 E=-1.102316D+00
MO Center= -7.9D-01, -7.1D-10, -7.1D-10, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.822521 1 Gd px 14 0.447178 1 Gd px
23 0.365247 1 Gd px 17 0.238170 1 Gd px
11 0.131622 1 Gd px 82 -0.114436 1 Gd fxxx
85 -0.108119 1 Gd fxyy 87 -0.108119 1 Gd fxzz
120 0.080504 2 Br s 122 0.064772 2 Br s
Vector 26 Occ=1.000000D+00 E=-1.099565D+00
MO Center= -8.7D-01, -1.5D-08, -1.5D-08, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.580888 1 Gd py 22 0.579515 1 Gd pz
15 0.325311 1 Gd py 16 0.324541 1 Gd pz
24 0.252243 1 Gd py 25 0.251647 1 Gd pz
18 0.181483 1 Gd py 19 0.181054 1 Gd pz
12 0.095756 1 Gd py 13 0.095530 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.099565D+00
MO Center= -8.7D-01, 8.7D-11, 5.2D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.579515 1 Gd py 22 -0.580888 1 Gd pz
15 0.324541 1 Gd py 16 -0.325311 1 Gd pz
24 0.251647 1 Gd py 25 -0.252243 1 Gd pz
18 0.181054 1 Gd py 19 -0.181483 1 Gd pz
12 0.095530 1 Gd py 13 -0.095756 1 Gd pz
Vector 28 Occ=1.000000D+00 E=-8.446833D-01
MO Center= 1.5D+00, 3.5D-10, 3.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.618453 2 Br s 122 0.463142 2 Br s
121 0.242533 2 Br s 20 -0.180426 1 Gd px
50 0.104433 1 Gd dxx 14 -0.096491 1 Gd px
123 0.092309 2 Br s 23 -0.072077 1 Gd px
8 -0.070303 1 Gd s 157 -0.057628 2 Br dyy
Vector 29 Occ=1.000000D+00 E=-4.557747D-01
MO Center= 1.4D+00, 8.3D-10, 8.3D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.412364 1 Gd dxx 130 -0.365222 2 Br px
133 -0.333027 2 Br px 8 -0.269512 1 Gd s
136 -0.159635 2 Br px 105 -0.126612 1 Gd gxxyy
107 -0.126612 1 Gd gxxzz 56 0.119252 1 Gd dxx
5 0.112896 1 Gd s 102 -0.112359 1 Gd gxxxx
Vector 30 Occ=1.000000D+00 E=-4.353201D-01
MO Center= 1.5D+00, 4.3D-10, 4.3D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.280239 2 Br py 132 0.279454 2 Br pz
51 0.255127 1 Gd dxy 52 0.254411 1 Gd dxz
134 0.235140 2 Br py 135 0.234481 2 Br pz
137 0.169950 2 Br py 138 0.169473 2 Br pz
108 -0.083391 1 Gd gxyyy 109 -0.083157 1 Gd gxyyz
Vector 31 Occ=1.000000D+00 E=-4.353201D-01
MO Center= 1.5D+00, 3.5D-10, 3.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -0.279454 2 Br py 132 0.280239 2 Br pz
51 -0.254411 1 Gd dxy 52 0.255127 1 Gd dxz
134 -0.234481 2 Br py 135 0.235140 2 Br pz
137 -0.169473 2 Br py 138 0.169950 2 Br pz
108 0.083158 1 Gd gxyyy 109 -0.083391 1 Gd gxyyz
Vector 32 Occ=0.000000D+00 E=-3.063479D-01
MO Center= -8.6D-01, 2.4D-10, 2.4D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.054599 1 Gd fyzz 69 1.037971 1 Gd fyyz
80 0.545511 1 Gd fyzz 79 0.536910 1 Gd fyyz
90 0.435686 1 Gd fyzz 89 0.428817 1 Gd fyyz
68 -0.351542 1 Gd fyyy 71 -0.345999 1 Gd fzzz
100 0.248625 1 Gd fyzz 99 0.244705 1 Gd fyyz
Vector 33 Occ=0.000000D+00 E=-3.063479D-01
MO Center= -8.6D-01, 3.1D-10, 3.2D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.054599 1 Gd fyyz 70 -1.037971 1 Gd fyzz
79 0.545511 1 Gd fyyz 80 -0.536910 1 Gd fyzz
89 0.435686 1 Gd fyyz 90 -0.428817 1 Gd fyzz
71 -0.351542 1 Gd fzzz 68 0.346000 1 Gd fyyy
99 0.248625 1 Gd fyyz 100 -0.244705 1 Gd fyzz
Vector 34 Occ=0.000000D+00 E=-3.038114D-01
MO Center= -8.7D-01, 1.8D-10, 1.7D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.411779 1 Gd fxyz 76 1.247059 1 Gd fxyz
86 0.996032 1 Gd fxyz 96 0.571394 1 Gd fxyz
54 -0.050317 1 Gd dyz 164 0.037078 2 Br dyz
180 -0.035105 2 Br fxyz 60 -0.031350 1 Gd dyz
Vector 35 Occ=0.000000D+00 E=-3.038109D-01
MO Center= -8.7D-01, -1.7D-10, -1.7D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.205889 1 Gd fxyy 67 -1.205889 1 Gd fxzz
75 0.623530 1 Gd fxyy 77 -0.623530 1 Gd fxzz
85 0.498016 1 Gd fxyy 87 -0.498016 1 Gd fxzz
95 0.285697 1 Gd fxyy 97 -0.285697 1 Gd fxzz
53 -0.025161 1 Gd dyy 55 0.025161 1 Gd dzz
Vector 36 Occ=0.000000D+00 E=-3.014272D-01
MO Center= -8.8D-01, 2.5D-08, 2.5D-08, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.892255 1 Gd fxyy 67 0.892255 1 Gd fxzz
62 -0.595076 1 Gd fxxx 75 0.459349 1 Gd fxyy
77 0.459349 1 Gd fxzz 85 0.378034 1 Gd fxyy
87 0.378034 1 Gd fxzz 72 -0.306089 1 Gd fxxx
8 -0.249263 1 Gd s 122 -0.246349 2 Br s
Vector 37 Occ=0.000000D+00 E=-3.010939D-01
MO Center= -8.8D-01, -9.5D-09, -9.5D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.072979 1 Gd fxxy 64 1.071832 1 Gd fxxz
73 0.553964 1 Gd fxxy 74 0.553371 1 Gd fxxz
83 0.452002 1 Gd fxxy 84 0.451519 1 Gd fxxz
68 -0.268265 1 Gd fyyy 69 -0.268014 1 Gd fyyz
70 -0.268301 1 Gd fyzz 71 -0.267979 1 Gd fzzz
Vector 38 Occ=0.000000D+00 E=-3.010939D-01
MO Center= -8.8D-01, 3.6D-09, 3.6D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.071832 1 Gd fxxy 64 -1.072979 1 Gd fxxz
73 0.553371 1 Gd fxxy 74 -0.553964 1 Gd fxxz
83 0.451519 1 Gd fxxy 84 -0.452002 1 Gd fxxz
68 -0.267979 1 Gd fyyy 69 0.268301 1 Gd fyyz
70 -0.268014 1 Gd fyzz 71 0.268265 1 Gd fzzz
Vector 39 Occ=0.000000D+00 E=-2.844576D-01
MO Center= -1.1D+00, 1.3D-08, 1.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.657015 1 Gd s 9 -0.602202 1 Gd s
53 -0.492067 1 Gd dyy 55 -0.492067 1 Gd dzz
114 0.316541 1 Gd gyyzz 5 -0.238030 1 Gd s
65 0.237097 1 Gd fxyy 67 0.237097 1 Gd fxzz
26 0.216438 1 Gd px 56 0.176057 1 Gd dxx
Vector 40 Occ=0.000000D+00 E=-2.503360D-01
MO Center= -8.4D-01, -1.9D-10, -1.8D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.727760 1 Gd dyz 60 0.801160 1 Gd dyz
113 -0.500488 1 Gd gyyyz 115 -0.500488 1 Gd gyzzz
106 -0.497981 1 Gd gxxyz 36 -0.353626 1 Gd dyz
48 0.115172 1 Gd dyz 66 0.069426 1 Gd fxyz
164 0.053372 2 Br dyz 180 -0.039051 2 Br fxyz
Vector 41 Occ=0.000000D+00 E=-2.503358D-01
MO Center= -8.4D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.863883 1 Gd dyy 55 -0.863883 1 Gd dzz
59 0.400579 1 Gd dyy 61 -0.400579 1 Gd dzz
112 -0.250245 1 Gd gyyyy 116 0.250245 1 Gd gzzzz
105 -0.248992 1 Gd gxxyy 107 0.248992 1 Gd gxxzz
35 -0.176813 1 Gd dyy 37 0.176813 1 Gd dzz
Vector 42 Occ=0.000000D+00 E=-2.413857D-01
MO Center= -8.2D-01, 1.5D-08, 1.5D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.169165 1 Gd dxy 52 1.165495 1 Gd dxz
57 0.574858 1 Gd dxy 58 0.573053 1 Gd dxz
103 -0.336739 1 Gd gxxxy 108 -0.337530 1 Gd gxyyy
110 -0.337530 1 Gd gxyzz 104 -0.335682 1 Gd gxxxz
109 -0.336470 1 Gd gxyyz 111 -0.336470 1 Gd gxzzz
Vector 43 Occ=0.000000D+00 E=-2.413857D-01
MO Center= -8.2D-01, 4.6D-09, 4.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.165495 1 Gd dxy 52 -1.169165 1 Gd dxz
57 0.573053 1 Gd dxy 58 -0.574858 1 Gd dxz
109 0.337530 1 Gd gxyyz 111 0.337530 1 Gd gxzzz
103 -0.335682 1 Gd gxxxy 104 0.336739 1 Gd gxxxz
108 -0.336470 1 Gd gxyyy 110 -0.336470 1 Gd gxyzz
Vector 44 Occ=0.000000D+00 E=-2.227253D-01
MO Center= -1.6D+00, 4.4D-09, 4.4D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.765593 1 Gd dxx 56 0.521970 1 Gd dxx
123 0.403579 2 Br s 29 -0.338905 1 Gd px
20 0.334678 1 Gd px 26 -0.269417 1 Gd px
136 0.264428 2 Br px 102 -0.203540 1 Gd gxxxx
53 -0.199845 1 Gd dyy 55 -0.199845 1 Gd dzz
Vector 45 Occ=0.000000D+00 E=-1.628397D-01
MO Center= -7.5D-01, -5.4D-08, -5.4D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.426083 1 Gd py 28 0.424557 1 Gd pz
30 0.393919 1 Gd py 31 0.392508 1 Gd pz
21 -0.229460 1 Gd py 22 -0.228638 1 Gd pz
51 0.225286 1 Gd dxy 52 0.224479 1 Gd dxz
24 -0.114480 1 Gd py 25 -0.114070 1 Gd pz
Vector 46 Occ=0.000000D+00 E=-1.628397D-01
MO Center= -7.5D-01, -4.4D-09, -4.6D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.424557 1 Gd py 28 -0.426083 1 Gd pz
30 0.392508 1 Gd py 31 -0.393919 1 Gd pz
21 -0.228638 1 Gd py 22 0.229460 1 Gd pz
51 0.224479 1 Gd dxy 52 -0.225286 1 Gd dxz
24 -0.114070 1 Gd py 25 0.114480 1 Gd pz
Vector 47 Occ=0.000000D+00 E=-1.156554D-01
MO Center= 1.3D+00, -1.2D-09, -1.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.983625 1 Gd s 9 -0.873986 1 Gd s
29 0.776667 1 Gd px 122 -0.670073 2 Br s
50 0.616599 1 Gd dxx 56 0.551187 1 Gd dxx
26 0.341072 1 Gd px 139 0.297298 2 Br px
120 -0.224392 2 Br s 102 -0.164343 1 Gd gxxxx
Vector 48 Occ=0.000000D+00 E=-7.877693D-02
MO Center= -2.3D+00, 9.3D-08, 9.3D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.042410 1 Gd s 10 -2.584680 1 Gd s
53 -1.741203 1 Gd dyy 55 -1.741203 1 Gd dzz
59 -1.575431 1 Gd dyy 61 -1.575431 1 Gd dzz
50 -1.485752 1 Gd dxx 56 -1.432913 1 Gd dxx
114 0.906663 1 Gd gyyzz 105 0.828167 1 Gd gxxyy
Vector 49 Occ=0.000000D+00 E=-5.747859D-02
MO Center= 2.1D+00, -2.0D-08, -2.0D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.053072 2 Br py 141 1.049357 2 Br pz
137 -0.415940 2 Br py 138 -0.414472 2 Br pz
131 -0.393495 2 Br py 132 -0.392107 2 Br pz
27 -0.278039 1 Gd py 28 -0.277058 1 Gd pz
30 -0.233703 1 Gd py 31 -0.232878 1 Gd pz
Vector 50 Occ=0.000000D+00 E=-5.747859D-02
MO Center= 2.1D+00, 1.0D-09, 9.2D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.049357 2 Br py 141 -1.053072 2 Br pz
137 -0.414472 2 Br py 138 0.415940 2 Br pz
131 -0.392107 2 Br py 132 0.393495 2 Br pz
27 -0.277058 1 Gd py 28 0.278039 1 Gd pz
30 -0.232878 1 Gd py 31 0.233703 1 Gd pz
Vector 51 Occ=0.000000D+00 E=-4.158675D-02
MO Center= 1.4D+00, -9.9D-09, -9.8D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.294364 2 Br s 29 -1.600608 1 Gd px
10 -1.505264 1 Gd s 139 0.828216 2 Br px
9 0.768174 1 Gd s 160 -0.639634 2 Br dxx
130 -0.567535 2 Br px 26 0.457151 1 Gd px
163 -0.429230 2 Br dyy 165 -0.429230 2 Br dzz
Vector 52 Occ=0.000000D+00 E=-2.759354D-02
MO Center= 1.3D+00, -3.0D-08, -3.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.399129 2 Br s 10 -3.330313 1 Gd s
139 -2.426701 2 Br px 29 -2.333268 1 Gd px
9 -2.277944 1 Gd s 160 -1.203481 2 Br dxx
122 -1.082539 2 Br s 163 -0.995261 2 Br dyy
165 -0.995261 2 Br dzz 56 0.752498 1 Gd dxx
Vector 53 Occ=0.000000D+00 E=-1.522724D-02
MO Center= -1.4D+00, -1.6D-08, -1.6D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.326437 1 Gd py 31 1.322446 1 Gd pz
27 -1.148221 1 Gd py 28 -1.144766 1 Gd pz
140 -0.586759 2 Br py 141 -0.584993 2 Br pz
83 0.247870 1 Gd fxxy 84 0.247124 1 Gd fxxz
51 0.242247 1 Gd dxy 52 0.241518 1 Gd dxz
Vector 54 Occ=0.000000D+00 E=-1.522724D-02
MO Center= -1.4D+00, 2.8D-10, 3.2D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.322446 1 Gd py 31 -1.326437 1 Gd pz
27 -1.144766 1 Gd py 28 1.148221 1 Gd pz
140 -0.584993 2 Br py 141 0.586759 2 Br pz
83 0.247124 1 Gd fxxy 84 -0.247870 1 Gd fxxz
51 0.241518 1 Gd dxy 52 -0.242247 1 Gd dxz
Vector 55 Occ=0.000000D+00 E= 1.599178D-03
MO Center= 1.5D+00, -2.4D-10, -2.3D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.777096 2 Br dyy 165 -0.777096 2 Br dzz
53 -0.486799 1 Gd dyy 55 0.486799 1 Gd dzz
105 0.202730 1 Gd gxxyy 107 -0.202730 1 Gd gxxzz
112 0.183079 1 Gd gyyyy 116 -0.183079 1 Gd gzzzz
151 0.107409 2 Br dyy 153 -0.107409 2 Br dzz
Vector 56 Occ=0.000000D+00 E= 1.599186D-03
MO Center= 1.5D+00, -2.3D-10, -2.3D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.554191 2 Br dyz 54 -0.973600 1 Gd dyz
106 0.405461 1 Gd gxxyz 113 0.366160 1 Gd gyyyz
115 0.366160 1 Gd gyzzz 152 0.214819 2 Br dyz
66 -0.194554 1 Gd fxyz 96 0.187370 1 Gd fxyz
146 -0.184554 2 Br dyz 180 -0.172465 2 Br fxyz
Vector 57 Occ=0.000000D+00 E= 2.069305D-02
MO Center= -1.8D-01, 1.2D-08, 1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.686639 1 Gd s 26 -2.858320 1 Gd px
50 -1.888611 1 Gd dxx 56 -1.727681 1 Gd dxx
136 -1.693693 2 Br px 122 1.573906 2 Br s
59 -1.268922 1 Gd dyy 61 -1.268922 1 Gd dzz
29 1.253881 1 Gd px 53 -1.131761 1 Gd dyy
Vector 58 Occ=0.000000D+00 E= 8.681136D-02
MO Center= 1.3D+00, -3.9D-07, -3.9D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.474193 2 Br dxy 162 1.469646 2 Br dxz
51 0.987222 1 Gd dxy 52 0.984177 1 Gd dxz
27 0.914533 1 Gd py 28 0.911712 1 Gd pz
103 -0.347480 1 Gd gxxxy 57 0.345280 1 Gd dxy
104 -0.346408 1 Gd gxxxz 58 0.344215 1 Gd dxz
Vector 59 Occ=0.000000D+00 E= 8.681136D-02
MO Center= 1.3D+00, 6.0D-10, -9.3D-10, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.469646 2 Br dxy 162 -1.474193 2 Br dxz
51 0.984177 1 Gd dxy 52 -0.987222 1 Gd dxz
27 0.911712 1 Gd py 28 -0.914533 1 Gd pz
103 -0.346408 1 Gd gxxxy 104 0.347480 1 Gd gxxxz
57 0.344215 1 Gd dxy 58 -0.345280 1 Gd dxz
Vector 60 Occ=0.000000D+00 E= 9.063890D-02
MO Center= -1.2D+00, 3.5D-07, 3.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 35.643990 1 Gd s 53 -11.000059 1 Gd dyy
55 -11.000059 1 Gd dzz 50 -10.480431 1 Gd dxx
59 -8.932339 1 Gd dyy 61 -8.932339 1 Gd dzz
56 -8.666238 1 Gd dxx 8 7.355392 1 Gd s
114 5.924395 1 Gd gyyzz 105 5.733159 1 Gd gxxyy
Vector 61 Occ=0.000000D+00 E= 1.261678D-01
MO Center= 2.5D+00, 8.1D-11, 5.4D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.043579 2 Br s 26 -4.911888 1 Gd px
9 -4.662892 1 Gd s 139 -2.952943 2 Br px
56 -2.631895 1 Gd dxx 160 2.087045 2 Br dxx
136 -1.768397 2 Br px 10 -1.551759 1 Gd s
130 1.134379 2 Br px 176 -0.955078 2 Br fxxx
Vector 62 Occ=0.000000D+00 E= 1.525605D-01
MO Center= -8.5D-01, 3.0D-09, 3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.076821 1 Gd dyz 60 -2.073478 1 Gd dyz
113 -1.638255 1 Gd gyyyz 115 -1.638255 1 Gd gyzzz
106 -1.618595 1 Gd gxxyz 164 0.485810 2 Br dyz
48 -0.478092 1 Gd dyz 36 -0.372204 1 Gd dyz
96 0.189130 1 Gd fxyz 42 0.136035 1 Gd dyz
Vector 63 Occ=0.000000D+00 E= 1.525609D-01
MO Center= -8.5D-01, 3.0D-09, 3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.038412 1 Gd dyy 55 -2.038412 1 Gd dzz
59 -1.036739 1 Gd dyy 61 1.036739 1 Gd dzz
112 -0.819129 1 Gd gyyyy 116 0.819129 1 Gd gzzzz
105 -0.809299 1 Gd gxxyy 107 0.809299 1 Gd gxxzz
163 0.242905 2 Br dyy 165 -0.242905 2 Br dzz
Vector 64 Occ=0.000000D+00 E= 1.667819D-01
MO Center= 1.4D+00, -6.7D-08, -6.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.616215 2 Br py 138 2.605750 2 Br pz
131 2.015168 2 Br py 132 2.007107 2 Br pz
177 -1.550527 2 Br fxxy 178 -1.544325 2 Br fxxz
182 -1.377187 2 Br fyyy 183 -1.371679 2 Br fyyz
184 -1.377187 2 Br fyzz 185 -1.371678 2 Br fzzz
Vector 65 Occ=0.000000D+00 E= 1.667819D-01
MO Center= 1.4D+00, -1.0D-10, 5.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.605750 2 Br py 138 -2.616215 2 Br pz
131 2.007107 2 Br py 132 -2.015168 2 Br pz
177 -1.544325 2 Br fxxy 178 1.550527 2 Br fxxz
182 -1.371678 2 Br fyyy 183 1.377187 2 Br fyyz
184 -1.371679 2 Br fyzz 185 1.377187 2 Br fzzz
Vector 66 Occ=0.000000D+00 E= 1.733351D-01
MO Center= 1.1D+00, 2.9D-08, 2.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.106841 2 Br s 163 -3.650888 2 Br dyy
165 -3.650888 2 Br dzz 160 -3.578214 2 Br dxx
10 -3.020863 1 Gd s 29 -1.924912 1 Gd px
139 -1.896039 2 Br px 9 -1.676851 1 Gd s
56 1.644430 1 Gd dxx 154 -1.439046 2 Br dxx
Vector 67 Occ=0.000000D+00 E= 1.883765D-01
MO Center= -6.4D-01, 6.4D-08, 6.4D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.126055 1 Gd dxy 52 2.118272 1 Gd dxz
57 -2.123630 1 Gd dxy 58 -2.115855 1 Gd dxz
137 1.850954 2 Br py 138 1.844178 2 Br pz
161 -0.923448 2 Br dxy 162 -0.920067 2 Br dxz
103 -0.862258 1 Gd gxxxy 104 -0.859101 1 Gd gxxxz
Vector 68 Occ=0.000000D+00 E= 1.883765D-01
MO Center= -6.4D-01, -4.6D-09, -3.7D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.118272 1 Gd dxy 52 -2.126055 1 Gd dxz
57 -2.115855 1 Gd dxy 58 2.123630 1 Gd dxz
137 1.844178 2 Br py 138 -1.850954 2 Br pz
161 -0.920067 2 Br dxy 162 0.923448 2 Br dxz
103 -0.859101 1 Gd gxxxy 104 0.862258 1 Gd gxxxz
Vector 69 Occ=0.000000D+00 E= 2.176588D-01
MO Center= -4.2D-01, 5.1D-09, 5.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.885187 1 Gd s 123 -5.474479 2 Br s
50 -4.143897 1 Gd dxx 59 -2.764057 1 Gd dyy
61 -2.764057 1 Gd dzz 160 2.069979 2 Br dxx
53 -1.800234 1 Gd dyy 55 -1.800234 1 Gd dzz
29 1.628816 1 Gd px 8 1.577370 1 Gd s
Vector 70 Occ=0.000000D+00 E= 3.089292D-01
MO Center= 2.0D-02, -4.7D-08, -4.8D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.437866 2 Br px 26 11.572847 1 Gd px
56 9.234973 1 Gd dxx 122 -7.991420 2 Br s
160 -6.224650 2 Br dxx 53 4.676344 1 Gd dyy
55 4.676344 1 Gd dzz 50 4.124851 1 Gd dxx
9 -3.381628 1 Gd s 179 -3.076695 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 3.888479D-01
MO Center= 7.8D-01, 4.9D-08, 4.9D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.109075 1 Gd py 22 2.104109 1 Gd pz
161 -1.651031 2 Br dxy 162 -1.647143 2 Br dxz
93 -1.555995 1 Gd fxxy 94 -1.552331 1 Gd fxxz
24 1.334585 1 Gd py 25 1.331442 1 Gd pz
88 -1.211555 1 Gd fyyy 89 -1.208703 1 Gd fyyz
Vector 72 Occ=0.000000D+00 E= 3.888479D-01
MO Center= 7.8D-01, 1.2D-11, 1.5D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.104109 1 Gd py 22 -2.109075 1 Gd pz
161 -1.647143 2 Br dxy 162 1.651031 2 Br dxz
93 -1.552331 1 Gd fxxy 94 1.555995 1 Gd fxxz
24 1.331442 1 Gd py 25 -1.334585 1 Gd pz
88 -1.208702 1 Gd fyyy 89 1.211556 1 Gd fyyz
Vector 73 Occ=0.000000D+00 E= 4.074350D-01
MO Center= 9.5D-01, -7.2D-09, -7.2D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.780406 1 Gd s 136 6.702222 2 Br px
26 5.074505 1 Gd px 123 -4.702594 2 Br s
59 -4.518059 1 Gd dyy 61 -4.518059 1 Gd dzz
160 -4.163384 2 Br dxx 8 -3.463899 1 Gd s
20 -2.107654 1 Gd px 122 -1.939309 2 Br s
Vector 74 Occ=0.000000D+00 E= 4.104609D-01
MO Center= 1.6D+00, -1.1D-10, -1.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.082770 2 Br dyy 159 -1.082770 2 Br dzz
163 -0.965574 2 Br dyy 165 0.965574 2 Br dzz
179 -0.420326 2 Br fxyy 181 0.420326 2 Br fxzz
95 0.347292 1 Gd fxyy 97 -0.347292 1 Gd fxzz
59 0.171348 1 Gd dyy 61 -0.171348 1 Gd dzz
Vector 75 Occ=0.000000D+00 E= 4.104610D-01
MO Center= 1.6D+00, -1.1D-10, -1.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.165540 2 Br dyz 164 -1.931147 2 Br dyz
180 -0.840657 2 Br fxyz 96 0.694590 1 Gd fxyz
60 0.342696 1 Gd dyz 146 -0.322920 2 Br dyz
66 -0.182451 1 Gd fxyz 152 0.135010 2 Br dyz
86 -0.109347 1 Gd fxyz 106 0.104303 1 Gd gxxyz
Vector 76 Occ=0.000000D+00 E= 4.445662D-01
MO Center= 2.5D-01, -5.3D-10, -5.3D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830988 1 Gd fxyz 180 -2.102631 2 Br fxyz
66 -0.802540 1 Gd fxyz 158 -0.645394 2 Br dyz
86 -0.416178 1 Gd fxyz 164 0.268006 2 Br dyz
170 0.267348 2 Br fxyz 76 -0.236640 1 Gd fxyz
146 0.135927 2 Br dyz 60 -0.124047 1 Gd dyz
Vector 77 Occ=0.000000D+00 E= 4.445663D-01
MO Center= 2.5D-01, -4.9D-10, -4.9D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.415494 1 Gd fxyy 97 -1.415494 1 Gd fxzz
179 -1.051317 2 Br fxyy 181 1.051317 2 Br fxzz
65 -0.401270 1 Gd fxyy 67 0.401270 1 Gd fxzz
157 -0.322695 2 Br dyy 159 0.322695 2 Br dzz
85 -0.208089 1 Gd fxyy 87 0.208089 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 4.638662D-01
MO Center= -9.2D-01, 8.8D-08, 8.8D-08, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 22.384462 1 Gd s 56 -9.041482 1 Gd dxx
59 -7.551316 1 Gd dyy 61 -7.551316 1 Gd dzz
53 -4.458174 1 Gd dyy 55 -4.458174 1 Gd dzz
50 -4.254856 1 Gd dxx 136 -3.396349 2 Br px
20 3.108264 1 Gd px 160 2.485400 2 Br dxx
Vector 79 Occ=0.000000D+00 E= 4.711208D-01
MO Center= -9.6D-02, -1.1D-07, -1.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.442765 1 Gd py 22 3.436107 1 Gd pz
24 2.232239 1 Gd py 25 2.227922 1 Gd pz
98 -2.037981 1 Gd fyyy 99 -2.034005 1 Gd fyyz
100 -2.037946 1 Gd fyzz 101 -2.034040 1 Gd fzzz
83 -2.019421 1 Gd fxxy 84 -2.015516 1 Gd fxxz
Vector 80 Occ=0.000000D+00 E= 4.711208D-01
MO Center= -9.6D-02, -1.3D-10, -3.5D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.436107 1 Gd py 22 -3.442765 1 Gd pz
24 2.227922 1 Gd py 25 -2.232239 1 Gd pz
98 -2.034040 1 Gd fyyy 99 2.037946 1 Gd fyyz
100 -2.034005 1 Gd fyzz 101 2.037981 1 Gd fzzz
83 -2.015516 1 Gd fxxy 84 2.019421 1 Gd fxxz
Vector 81 Occ=0.000000D+00 E= 4.815179D-01
MO Center= -6.0D-01, 3.6D-10, 3.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.642135 1 Gd fyzz 99 1.616533 1 Gd fyyz
184 0.567186 2 Br fyzz 183 0.558343 2 Br fyyz
98 -0.547337 1 Gd fyyy 101 -0.538804 1 Gd fzzz
70 -0.425648 1 Gd fyzz 69 -0.419012 1 Gd fyyz
90 -0.237254 1 Gd fyzz 89 -0.233555 1 Gd fyyz
Vector 82 Occ=0.000000D+00 E= 4.815179D-01
MO Center= -6.0D-01, 3.6D-10, 3.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.642135 1 Gd fyyz 100 -1.616533 1 Gd fyzz
183 0.567186 2 Br fyyz 184 -0.558343 2 Br fyzz
101 -0.547337 1 Gd fzzz 98 0.538804 1 Gd fyyy
69 -0.425648 1 Gd fyyz 70 0.419012 1 Gd fyzz
89 -0.237254 1 Gd fyyz 90 0.233555 1 Gd fyzz
Vector 83 Occ=0.000000D+00 E= 5.588052D-01
MO Center= 6.4D-01, -4.3D-13, 2.9D-11, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.821969 1 Gd s 20 4.109836 1 Gd px
26 3.931010 1 Gd px 123 -3.761282 2 Br s
95 -3.099640 1 Gd fxyy 97 -3.099640 1 Gd fxzz
23 2.826251 1 Gd px 130 -2.515329 2 Br px
82 -2.448656 1 Gd fxxx 85 -2.342285 1 Gd fxyy
Vector 84 Occ=0.000000D+00 E= 5.896636D-01
MO Center= 1.4D+00, -6.6D-12, -6.5D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.825413 2 Br fyyz 184 1.646277 2 Br fyzz
99 -0.619446 1 Gd fyyz 185 -0.608479 2 Br fzzz
100 -0.558657 1 Gd fyzz 182 -0.548766 2 Br fyyy
173 -0.210754 2 Br fyyz 101 0.206513 1 Gd fzzz
174 -0.190072 2 Br fyzz 98 0.186247 1 Gd fyyy
Vector 85 Occ=0.000000D+00 E= 5.896636D-01
MO Center= 1.4D+00, -5.8D-12, -5.9D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.825413 2 Br fyzz 183 -1.646277 2 Br fyyz
100 -0.619446 1 Gd fyzz 182 -0.608479 2 Br fyyy
99 0.558657 1 Gd fyyz 185 0.548766 2 Br fzzz
174 -0.210754 2 Br fyzz 98 0.206513 1 Gd fyyy
173 0.190072 2 Br fyyz 101 -0.186247 1 Gd fzzz
Vector 86 Occ=0.000000D+00 E= 5.903774D-01
MO Center= 5.8D-01, 1.3D-08, 1.3D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.411500 2 Br fxxy 178 1.406842 2 Br fxxz
131 -0.958220 2 Br py 132 -0.955058 2 Br pz
155 0.813810 2 Br dxy 156 0.811124 2 Br dxz
98 -0.740814 1 Gd fyyy 99 -0.738395 1 Gd fyyz
100 -0.740839 1 Gd fyzz 101 -0.738369 1 Gd fzzz
Vector 87 Occ=0.000000D+00 E= 5.903774D-01
MO Center= 5.8D-01, -1.7D-10, 5.1D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.406842 2 Br fxxy 178 -1.411500 2 Br fxxz
131 -0.955058 2 Br py 132 0.958220 2 Br pz
155 0.811124 2 Br dxy 156 -0.813810 2 Br dxz
98 -0.738369 1 Gd fyyy 99 0.740839 1 Gd fyyz
100 -0.738395 1 Gd fyzz 101 0.740814 1 Gd fzzz
Vector 88 Occ=0.000000D+00 E= 7.017771D-01
MO Center= 6.4D-01, 7.7D-11, 7.7D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.649205 2 Br fxyz 96 2.923074 1 Gd fxyz
66 -0.643918 1 Gd fxyz 106 -0.536662 1 Gd gxxyz
164 -0.491721 2 Br dyz 60 0.482862 1 Gd dyz
170 -0.307386 2 Br fxyz 86 -0.261785 1 Gd fxyz
54 -0.211497 1 Gd dyz 158 0.207349 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 7.017772D-01
MO Center= 6.4D-01, 7.4D-11, 7.4D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.824602 2 Br fxyy 181 -1.824602 2 Br fxzz
95 1.461538 1 Gd fxyy 97 -1.461538 1 Gd fxzz
65 -0.321959 1 Gd fxyy 67 0.321959 1 Gd fxzz
105 -0.268338 1 Gd gxxyy 107 0.268338 1 Gd gxxzz
163 -0.245860 2 Br dyy 165 0.245860 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 7.820076D-01
MO Center= 8.9D-01, 1.4D-05, 1.4D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.463561 2 Br s 122 6.719805 2 Br s
163 -4.012119 2 Br dyy 165 -4.012119 2 Br dzz
160 -3.877666 2 Br dxx 154 -3.493794 2 Br dxx
121 -3.364125 2 Br s 130 -3.018045 2 Br px
56 2.887663 1 Gd dxx 26 2.445907 1 Gd px
Vector 91 Occ=0.000000D+00 E= 7.821089D-01
MO Center= 1.7D+00, -1.4D-05, -1.4D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.286645 2 Br py 132 7.218427 2 Br pz
182 -3.955590 2 Br fyyy 184 -3.955590 2 Br fyzz
183 -3.918558 2 Br fyyz 185 -3.918558 2 Br fzzz
128 3.827229 2 Br py 129 3.791398 2 Br pz
137 3.630689 2 Br py 138 3.596698 2 Br pz
Vector 92 Occ=0.000000D+00 E= 7.821089D-01
MO Center= 1.7D+00, 5.1D-08, -5.2D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.286645 2 Br pz 131 7.218427 2 Br py
183 3.955590 2 Br fyyz 185 3.955590 2 Br fzzz
182 -3.918558 2 Br fyyy 184 -3.918558 2 Br fyzz
129 -3.827229 2 Br pz 128 3.791398 2 Br py
138 -3.630689 2 Br pz 137 3.596698 2 Br py
Vector 93 Occ=0.000000D+00 E= 8.313176D-01
MO Center= 1.2D+00, -5.4D-09, -5.6D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.509150 2 Br s 130 -7.129776 2 Br px
136 -6.463568 2 Br px 123 5.257320 2 Br s
176 4.404131 2 Br fxxx 26 -4.174924 1 Gd px
127 -3.713244 2 Br px 56 -3.382645 1 Gd dxx
179 3.338536 2 Br fxyy 181 3.338536 2 Br fxzz
Vector 94 Occ=0.000000D+00 E= 9.082105D-01
MO Center= 1.2D+00, 4.9D-10, 8.6D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.030590 2 Br px 160 -6.996812 2 Br dxx
26 6.380992 1 Gd px 179 -6.120285 2 Br fxyy
181 -6.120285 2 Br fxzz 130 5.568554 2 Br px
56 4.346187 1 Gd dxx 50 3.910023 1 Gd dxx
53 3.746236 1 Gd dyy 55 3.746236 1 Gd dzz
Vector 95 Occ=0.000000D+00 E= 9.138438D-01
MO Center= 3.7D-01, 1.1D-08, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.476866 2 Br fxxy 178 -2.469376 2 Br fxxz
93 2.304993 1 Gd fxxy 94 2.298022 1 Gd fxxz
57 1.428227 1 Gd dxy 58 1.423908 1 Gd dxz
161 1.417945 2 Br dxy 162 1.413657 2 Br dxz
131 0.850035 2 Br py 132 0.847464 2 Br pz
Vector 96 Occ=0.000000D+00 E= 9.138438D-01
MO Center= 3.7D-01, 1.5D-10, 8.5D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.469376 2 Br fxxy 178 2.476866 2 Br fxxz
93 2.298022 1 Gd fxxy 94 -2.304993 1 Gd fxxz
57 1.423908 1 Gd dxy 58 -1.428227 1 Gd dxz
161 1.413657 2 Br dxy 162 -1.417945 2 Br dxz
131 0.847464 2 Br py 132 -0.850035 2 Br pz
Vector 97 Occ=0.000000D+00 E= 1.071733D+00
MO Center= 4.8D-01, 1.1D-08, 1.1D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.441035 2 Br px 8 6.887021 1 Gd s
26 -5.583557 1 Gd px 53 -5.495324 1 Gd dyy
55 -5.495324 1 Gd dzz 123 4.836827 2 Br s
56 -4.558937 1 Gd dxx 50 -4.528917 1 Gd dxx
92 -4.481694 1 Gd fxxx 160 3.873380 2 Br dxx
Vector 98 Occ=0.000000D+00 E= 1.442521D+00
MO Center= -1.6D-01, 5.7D-08, 5.7D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.786594 1 Gd s 50 -7.121045 1 Gd dxx
9 -6.683272 1 Gd s 114 5.822102 1 Gd gyyzz
53 -5.245373 1 Gd dyy 55 -5.245373 1 Gd dzz
105 4.872757 1 Gd gxxyy 107 4.872757 1 Gd gxxzz
102 4.763164 1 Gd gxxxx 20 3.244927 1 Gd px
Vector 99 Occ=0.000000D+00 E= 1.469914D+00
MO Center= -8.6D-01, 3.0D-10, 3.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 100 Occ=0.000000D+00 E= 1.469915D+00
MO Center= -8.6D-01, 3.0D-10, 3.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.437224 1 Gd gyyzz 112 -0.739421 1 Gd gyyyy
116 -0.739421 1 Gd gzzzz 7 0.065031 1 Gd s
Vector 101 Occ=0.000000D+00 E= 1.473045D+00
MO Center= -8.2D-01, -1.5D-09, -1.5D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.414785 1 Gd gxyyz 110 -4.403009 1 Gd gxyzz
108 1.467658 1 Gd gxyyy 111 -1.471584 1 Gd gxzzz
173 -0.210413 2 Br fyyz 174 0.209852 2 Br fyzz
172 -0.069952 2 Br fyyy 175 0.070139 2 Br fzzz
Vector 102 Occ=0.000000D+00 E= 1.473045D+00
MO Center= -8.2D-01, -1.5D-09, -1.5D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.403009 1 Gd gxyyz 110 4.414785 1 Gd gxyzz
108 -1.471584 1 Gd gxyyy 111 -1.467658 1 Gd gxzzz
173 -0.209852 2 Br fyyz 174 -0.210413 2 Br fyzz
172 0.070139 2 Br fyyy 175 0.069952 2 Br fzzz
Vector 103 Occ=0.000000D+00 E= 1.511451D+00
MO Center= -5.6D-01, -4.6D-10, -4.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.235709 1 Gd gxxyy 107 -3.235709 1 Gd gxxzz
112 -0.543446 1 Gd gyyyy 116 0.543446 1 Gd gzzzz
179 0.299083 2 Br fxyy 181 -0.299083 2 Br fxzz
151 -0.288658 2 Br dyy 153 0.288658 2 Br dzz
169 0.270049 2 Br fxyy 171 -0.270049 2 Br fxzz
Vector 104 Occ=0.000000D+00 E= 1.511451D+00
MO Center= -5.6D-01, -4.2D-10, -4.1D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.471396 1 Gd gxxyz 113 -1.086912 1 Gd gyyyz
115 -1.086912 1 Gd gyzzz 180 0.598166 2 Br fxyz
152 -0.577316 2 Br dyz 170 0.540098 2 Br fxyz
158 0.458033 2 Br dyz 164 -0.295539 2 Br dyz
96 0.250676 1 Gd fxyz 146 0.185767 2 Br dyz
Vector 105 Occ=0.000000D+00 E= 1.531317D+00
MO Center= -1.6D-01, 1.0D-05, 9.9D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.864866 1 Gd gxxxy 104 2.855587 1 Gd gxxxz
131 2.337340 2 Br py 132 2.329769 2 Br pz
177 -2.107803 2 Br fxxy 178 -2.100976 2 Br fxxz
21 1.812063 1 Gd py 22 1.806194 1 Gd pz
24 1.812829 1 Gd py 25 1.806958 1 Gd pz
Vector 106 Occ=0.000000D+00 E= 1.531317D+00
MO Center= -1.6D-01, -5.9D-08, 5.8D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.855587 1 Gd gxxxy 104 -2.864866 1 Gd gxxxz
131 2.329769 2 Br py 132 -2.337340 2 Br pz
177 -2.100976 2 Br fxxy 178 2.107803 2 Br fxxz
21 1.806194 1 Gd py 22 -1.812063 1 Gd pz
24 1.806958 1 Gd py 25 -1.812829 1 Gd pz
Vector 107 Occ=0.000000D+00 E= 1.531355D+00
MO Center= -7.9D-01, -9.9D-06, -9.9D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.296491 1 Gd s 9 -10.421262 1 Gd s
105 8.713775 1 Gd gxxyy 107 8.713775 1 Gd gxxzz
53 -7.586163 1 Gd dyy 55 -7.586163 1 Gd dzz
114 7.307179 1 Gd gyyzz 122 6.426435 2 Br s
50 -5.970853 1 Gd dxx 59 3.660076 1 Gd dyy
Vector 108 Occ=0.000000D+00 E= 1.643269D+00
MO Center= -3.5D-01, 1.0D-07, 1.0D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.372982 1 Gd px 122 10.106375 2 Br s
20 8.645235 1 Gd px 85 -6.608398 1 Gd fxyy
87 -6.608398 1 Gd fxzz 82 -6.539963 1 Gd fxxx
92 -5.628980 1 Gd fxxx 95 -5.237748 1 Gd fxyy
97 -5.237748 1 Gd fxzz 17 -4.873429 1 Gd px
Vector 109 Occ=0.000000D+00 E= 1.678372D+00
MO Center= -8.4D-01, -1.6D-07, -1.6D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.407680 1 Gd py 25 9.451155 1 Gd pz
21 7.770250 1 Gd py 22 7.806158 1 Gd pz
83 -5.818639 1 Gd fxxy 84 -5.845528 1 Gd fxxz
88 -5.735667 1 Gd fyyy 89 -5.762177 1 Gd fyyz
90 -5.735671 1 Gd fyzz 91 -5.762173 1 Gd fzzz
Vector 110 Occ=0.000000D+00 E= 1.678372D+00
MO Center= -8.4D-01, 8.4D-10, 1.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.451155 1 Gd py 25 -9.407680 1 Gd pz
21 7.806158 1 Gd py 22 -7.770250 1 Gd pz
83 -5.845528 1 Gd fxxy 84 5.818639 1 Gd fxxz
88 -5.762173 1 Gd fyyy 89 5.735671 1 Gd fyyz
90 -5.762177 1 Gd fyzz 91 5.735667 1 Gd fzzz
Vector 111 Occ=0.000000D+00 E= 1.723810D+00
MO Center= 6.6D-01, 1.8D-09, 1.8D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.523327 2 Br dxy 156 -1.521319 2 Br dxz
149 1.506286 2 Br dxy 150 1.504301 2 Br dxz
45 -1.152663 1 Gd dxy 46 -1.151143 1 Gd dxz
51 0.615620 1 Gd dxy 52 0.614809 1 Gd dxz
167 -0.557263 2 Br fxxy 168 -0.556529 2 Br fxxz
Vector 112 Occ=0.000000D+00 E= 1.723810D+00
MO Center= 6.6D-01, 1.6D-10, 1.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.521319 2 Br dxy 156 1.523327 2 Br dxz
149 1.504301 2 Br dxy 150 -1.506286 2 Br dxz
45 -1.151143 1 Gd dxy 46 1.152663 1 Gd dxz
51 0.614808 1 Gd dxy 52 -0.615620 1 Gd dxz
167 -0.556529 2 Br fxxy 168 0.557263 2 Br fxxz
Vector 113 Occ=0.000000D+00 E= 1.736710D+00
MO Center= 1.0D+00, -4.0D-10, -3.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.370800 2 Br dyz 158 -2.321326 2 Br dyz
106 1.792524 1 Gd gxxyz 48 1.430811 1 Gd dyz
54 -1.360482 1 Gd dyz 164 0.882256 2 Br dyz
146 -0.693314 2 Br dyz 42 -0.342203 1 Gd dyz
60 0.325321 1 Gd dyz 36 -0.308393 1 Gd dyz
Vector 114 Occ=0.000000D+00 E= 1.736710D+00
MO Center= 1.0D+00, -3.0D-10, -3.0D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.185400 2 Br dyy 153 -1.185400 2 Br dzz
157 -1.160663 2 Br dyy 159 1.160663 2 Br dzz
105 0.896273 1 Gd gxxyy 107 -0.896273 1 Gd gxxzz
47 0.715411 1 Gd dyy 49 -0.715411 1 Gd dzz
53 -0.680261 1 Gd dyy 55 0.680261 1 Gd dzz
Vector 115 Occ=0.000000D+00 E= 1.785184D+00
MO Center= 1.7D+00, 6.4D-10, 6.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.427832 2 Br fyzz 184 -2.305966 2 Br fyzz
172 -1.142621 2 Br fyyy 182 0.768646 2 Br fyyy
110 0.734437 1 Gd gxyzz 108 -0.244808 1 Gd gxyyy
173 -0.185563 2 Br fyyz 183 0.124831 2 Br fyyz
90 0.112104 1 Gd fyzz 175 0.061855 2 Br fzzz
Vector 116 Occ=0.000000D+00 E= 1.785184D+00
MO Center= 1.7D+00, 6.6D-10, 6.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.427832 2 Br fyyz 183 -2.305966 2 Br fyyz
175 -1.142621 2 Br fzzz 185 0.768646 2 Br fzzz
109 0.734437 1 Gd gxyyz 111 -0.244808 1 Gd gxzzz
174 0.185563 2 Br fyzz 184 -0.124831 2 Br fyzz
89 0.112104 1 Gd fyyz 172 -0.061855 2 Br fyyy
Vector 117 Occ=0.000000D+00 E= 1.795773D+00
MO Center= -1.7D-01, -2.6D-09, -2.6D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.990307 1 Gd dyz 106 -1.597265 1 Gd gxxyz
170 -1.433378 2 Br fxyz 158 1.288467 2 Br dyz
152 -1.242668 2 Br dyz 113 -1.235166 1 Gd gyyyz
115 -1.235166 1 Gd gyzzz 180 0.972427 2 Br fxyz
60 0.772664 1 Gd dyz 164 -0.657451 2 Br dyz
Vector 118 Occ=0.000000D+00 E= 1.795773D+00
MO Center= -1.7D-01, -2.5D-09, -2.5D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.995166 1 Gd dyy 49 -0.995166 1 Gd dzz
105 -0.798597 1 Gd gxxyy 107 0.798597 1 Gd gxxzz
169 -0.716702 2 Br fxyy 171 0.716702 2 Br fxzz
157 0.644233 2 Br dyy 159 -0.644233 2 Br dzz
151 -0.621333 2 Br dyy 153 0.621333 2 Br dzz
Vector 119 Occ=0.000000D+00 E= 1.808366D+00
MO Center= 1.7D+00, -1.0D-07, -1.0D-07, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 68.998048 2 Br s 121 -22.217633 2 Br s
154 -21.645655 2 Br dxx 157 -20.416841 2 Br dyy
159 -20.416841 2 Br dzz 123 18.904560 2 Br s
160 -12.939711 2 Br dxx 163 -12.255213 2 Br dyy
165 -12.255213 2 Br dzz 53 3.842209 1 Gd dyy
Vector 120 Occ=0.000000D+00 E= 1.814307D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.506031 2 Br fxyz 180 -4.089279 2 Br fxyz
106 -1.587630 1 Gd gxxyz 48 0.572621 1 Gd dyz
86 -0.411789 1 Gd fxyz 96 -0.400659 1 Gd fxyz
66 0.214732 1 Gd fxyz 152 -0.172450 2 Br dyz
158 0.172956 2 Br dyz 36 -0.169363 1 Gd dyz
Vector 121 Occ=0.000000D+00 E= 1.814307D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.753013 2 Br fxyy 171 -2.753013 2 Br fxzz
179 -2.044638 2 Br fxyy 181 2.044638 2 Br fxzz
105 -0.793813 1 Gd gxxyy 107 0.793813 1 Gd gxxzz
47 0.286317 1 Gd dyy 49 -0.286317 1 Gd dzz
85 -0.205894 1 Gd fxyy 87 0.205894 1 Gd fxzz
Vector 122 Occ=0.000000D+00 E= 1.891484D+00
MO Center= 5.0D-01, 4.8D-09, 4.7D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.501429 2 Br s 20 7.192372 1 Gd px
23 6.859886 1 Gd px 130 6.611921 2 Br px
82 -5.243778 1 Gd fxxx 85 -4.368271 1 Gd fxyy
87 -4.368271 1 Gd fxzz 154 -3.943161 2 Br dxx
95 -3.806589 1 Gd fxyy 97 -3.806589 1 Gd fxzz
Vector 123 Occ=0.000000D+00 E= 1.912149D+00
MO Center= 1.2D+00, -4.1D-09, -4.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.544976 2 Br fxxy 168 2.535657 2 Br fxxz
108 2.235551 1 Gd gxyyy 109 2.227364 1 Gd gxyyz
110 2.235549 1 Gd gxyzz 111 2.227365 1 Gd gxzzz
51 -2.186175 1 Gd dxy 177 -2.194386 2 Br fxxy
52 -2.178170 1 Gd dxz 178 -2.186351 2 Br fxxz
Vector 124 Occ=0.000000D+00 E= 1.912149D+00
MO Center= 1.2D+00, -1.5D-10, -1.4D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.535657 2 Br fxxy 168 -2.544976 2 Br fxxz
108 2.227365 1 Gd gxyyy 109 -2.235549 1 Gd gxyyz
110 2.227364 1 Gd gxyzz 111 -2.235551 1 Gd gxzzz
178 2.194386 2 Br fxxz 51 -2.178170 1 Gd dxy
52 2.186175 1 Gd dxz 177 -2.186351 2 Br fxxy
Vector 125 Occ=0.000000D+00 E= 1.993878D+00
MO Center= 3.0D-01, 4.5D-08, 4.5D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.752894 1 Gd gxxxy 104 3.739916 1 Gd gxxxz
51 -3.302188 1 Gd dxy 52 -3.290768 1 Gd dxz
108 2.164652 1 Gd gxyyy 109 2.157165 1 Gd gxyyz
110 2.164651 1 Gd gxyzz 111 2.157166 1 Gd gxzzz
155 1.511074 2 Br dxy 156 1.505848 2 Br dxz
Vector 126 Occ=0.000000D+00 E= 1.993878D+00
MO Center= 3.0D-01, -7.8D-10, -2.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.739916 1 Gd gxxxy 104 -3.752894 1 Gd gxxxz
51 -3.290768 1 Gd dxy 52 3.302188 1 Gd dxz
108 2.157166 1 Gd gxyyy 109 -2.164651 1 Gd gxyyz
110 2.157165 1 Gd gxyzz 111 -2.164652 1 Gd gxzzz
155 1.505848 2 Br dxy 156 -1.511074 2 Br dxz
Vector 127 Occ=0.000000D+00 E= 2.065463D+00
MO Center= 1.3D+00, -2.2D-08, -2.2D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.002320 2 Br s 130 -10.015067 2 Br px
136 -8.800663 2 Br px 8 6.994040 1 Gd s
179 6.628430 2 Br fxyy 181 6.628430 2 Br fxzz
53 -6.068337 1 Gd dyy 55 -6.068337 1 Gd dzz
121 -6.074579 2 Br s 157 -5.798290 2 Br dyy
Vector 128 Occ=0.000000D+00 E= 2.114919D+00
MO Center= 1.7D+00, -2.2D-09, -2.4D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.158898 2 Br pz 131 18.117887 2 Br py
129 10.983942 2 Br pz 128 10.387123 2 Br py
135 -6.451865 2 Br pz 183 -6.250967 2 Br fyyz
185 -6.250969 2 Br fzzz 134 -6.101299 2 Br py
178 -6.131615 2 Br fxxz 182 -5.911319 2 Br fyyy
Vector 129 Occ=0.000000D+00 E= 2.114919D+00
MO Center= 1.7D+00, 9.8D-11, -1.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 19.158898 2 Br py 132 -18.117887 2 Br pz
128 10.983942 2 Br py 129 -10.387123 2 Br pz
134 -6.451865 2 Br py 182 -6.250969 2 Br fyyy
184 -6.250967 2 Br fyzz 135 6.101299 2 Br pz
177 -6.131615 2 Br fxxy 183 5.911317 2 Br fyyz
Vector 130 Occ=0.000000D+00 E= 2.252848D+00
MO Center= -8.6D-01, 5.0D-10, 5.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.243591 1 Gd fyyz 90 -2.222915 1 Gd fyzz
99 -1.169177 1 Gd fyyz 100 1.158402 1 Gd fyzz
91 -0.747826 1 Gd fzzz 88 0.740934 1 Gd fyyy
69 -0.734594 1 Gd fyyz 70 0.727824 1 Gd fyzz
79 -0.508858 1 Gd fyyz 80 0.504168 1 Gd fyzz
Vector 131 Occ=0.000000D+00 E= 2.252848D+00
MO Center= -8.6D-01, 4.6D-10, 4.6D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.243591 1 Gd fyzz 89 2.222915 1 Gd fyyz
100 -1.169177 1 Gd fyzz 99 -1.158402 1 Gd fyyz
88 -0.747826 1 Gd fyyy 91 -0.740934 1 Gd fzzz
70 -0.734594 1 Gd fyzz 69 -0.727824 1 Gd fyyz
80 -0.508858 1 Gd fyzz 79 -0.504168 1 Gd fyyz
Vector 132 Occ=0.000000D+00 E= 2.305262D+00
MO Center= -8.3D-01, 3.0D-10, 3.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.204973 1 Gd fxyz 96 -3.037035 1 Gd fxyz
66 -1.666171 1 Gd fxyz 180 -1.197669 2 Br fxyz
76 -1.147289 1 Gd fxyz 170 0.815310 2 Br fxyz
106 -0.406094 1 Gd gxxyz 113 0.273427 1 Gd gyyyz
115 0.273427 1 Gd gyzzz 54 -0.232221 1 Gd dyz
Vector 133 Occ=0.000000D+00 E= 2.305262D+00
MO Center= -8.3D-01, 2.7D-10, 2.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.602486 1 Gd fxyy 87 -2.602486 1 Gd fxzz
95 -1.518518 1 Gd fxyy 97 1.518518 1 Gd fxzz
65 -0.833086 1 Gd fxyy 67 0.833086 1 Gd fxzz
179 -0.598834 2 Br fxyy 181 0.598834 2 Br fxzz
75 -0.573645 1 Gd fxyy 77 0.573645 1 Gd fxzz
Vector 134 Occ=0.000000D+00 E= 2.351673D+00
MO Center= 8.2D-01, 3.1D-08, 3.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.274970 2 Br s 130 16.172361 2 Br px
121 -12.130162 2 Br s 157 -11.565738 2 Br dyy
159 -11.565738 2 Br dzz 123 9.310072 2 Br s
127 9.272211 2 Br px 154 -8.983211 2 Br dxx
160 -7.443413 2 Br dxx 176 -7.405321 2 Br fxxx
Vector 135 Occ=0.000000D+00 E= 2.462736D+00
MO Center= -8.5D-01, -6.6D-08, -6.6D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.913897 1 Gd dxy 52 2.907242 1 Gd dxz
103 -2.561390 1 Gd gxxxy 104 -2.555540 1 Gd gxxxz
93 -2.291867 1 Gd fxxy 94 -2.286633 1 Gd fxxz
83 2.214494 1 Gd fxxy 84 2.209437 1 Gd fxxz
108 -1.495564 1 Gd gxyyy 109 -1.492149 1 Gd gxyyz
Vector 136 Occ=0.000000D+00 E= 2.462736D+00
MO Center= -8.5D-01, 5.7D-10, -7.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.907242 1 Gd dxy 52 -2.913897 1 Gd dxz
103 -2.555540 1 Gd gxxxy 104 2.561390 1 Gd gxxxz
93 -2.286633 1 Gd fxxy 94 2.291867 1 Gd fxxz
83 2.209437 1 Gd fxxy 84 -2.214494 1 Gd fxxz
108 -1.492149 1 Gd gxyyy 109 1.495565 1 Gd gxyyz
Vector 137 Occ=0.000000D+00 E= 2.484552D+00
MO Center= -1.5D-01, 5.7D-08, 5.8D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.097841 2 Br s 130 10.096656 2 Br px
127 5.851821 2 Br px 154 -4.202593 2 Br dxx
114 -3.594825 1 Gd gyyzz 133 -3.570210 2 Br px
179 -3.322312 2 Br fxyy 181 -3.322312 2 Br fxzz
53 3.222134 1 Gd dyy 55 3.222134 1 Gd dzz
Vector 138 Occ=0.000000D+00 E= 2.705196D+00
MO Center= -1.2D-02, 4.3D-09, 4.5D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.096636 2 Br px 122 12.254890 2 Br s
127 10.281526 2 Br px 136 7.094350 2 Br px
53 7.045385 1 Gd dyy 55 7.045385 1 Gd dzz
114 -6.920024 1 Gd gyyzz 133 -5.947724 2 Br px
154 -5.804512 2 Br dxx 169 -5.831144 2 Br fxyy
Vector 139 Occ=0.000000D+00 E= 3.578169D+00
MO Center= -8.5D-01, -2.0D-08, -2.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.479602 1 Gd gyyzz 105 16.571695 1 Gd gxxyy
107 16.571695 1 Gd gxxzz 53 -12.847586 1 Gd dyy
55 -12.847586 1 Gd dzz 50 -9.929565 1 Gd dxx
112 9.239616 1 Gd gyyyy 116 9.239616 1 Gd gzzzz
6 8.212629 1 Gd s 9 -7.422847 1 Gd s
Vector 140 Occ=0.000000D+00 E= 3.823991D+00
MO Center= -8.8D-01, 3.6D-10, 3.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.524109 1 Gd dyz 106 -39.211360 1 Gd gxxyz
113 -39.266356 1 Gd gyyyz 115 -39.266356 1 Gd gyzzz
48 -16.908329 1 Gd dyz 42 3.276538 1 Gd dyz
60 -2.471376 1 Gd dyz 164 0.328715 2 Br dyz
158 -0.275646 2 Br dyz 36 -0.262589 1 Gd dyz
Vector 141 Occ=0.000000D+00 E= 3.824022D+00
MO Center= -8.8D-01, 3.3D-10, 3.3D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.262044 1 Gd dyy 55 -31.262044 1 Gd dzz
105 -19.605674 1 Gd gxxyy 107 19.605674 1 Gd gxxzz
112 -19.633173 1 Gd gyyyy 116 19.633174 1 Gd gzzzz
47 -8.454157 1 Gd dyy 49 8.454157 1 Gd dzz
41 1.638265 1 Gd dyy 43 -1.638265 1 Gd dzz
Vector 142 Occ=0.000000D+00 E= 4.169130D+00
MO Center= 1.0D+00, -3.6D-08, -3.6D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 20.921826 1 Gd px 130 19.411921 2 Br px
85 -10.894105 1 Gd fxyy 87 -10.894105 1 Gd fxzz
82 -10.597675 1 Gd fxxx 127 10.417356 2 Br px
17 -7.115275 1 Gd px 169 -7.035387 2 Br fxyy
171 -7.035387 2 Br fxzz 166 -6.977804 2 Br fxxx
Vector 143 Occ=0.000000D+00 E= 4.197253D+00
MO Center= 1.4D+00, 2.8D-09, 2.9D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.728724 2 Br pz 131 25.495350 2 Br py
52 -15.534229 1 Gd dxz 51 -15.393324 1 Gd dxy
129 13.756012 2 Br pz 128 13.631237 2 Br py
109 9.887094 1 Gd gxyyz 111 9.887095 1 Gd gxzzz
108 9.797413 1 Gd gxyyy 110 9.797413 1 Gd gxyzz
Vector 144 Occ=0.000000D+00 E= 4.197253D+00
MO Center= 1.4D+00, -7.2D-11, -7.5D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.728724 2 Br py 132 -25.495350 2 Br pz
51 -15.534228 1 Gd dxy 52 15.393324 1 Gd dxz
128 13.756012 2 Br py 129 -13.631237 2 Br pz
108 9.887094 1 Gd gxyyy 110 9.887094 1 Gd gxyzz
109 -9.797412 1 Gd gxyyz 111 -9.797413 1 Gd gxzzz
Vector 145 Occ=0.000000D+00 E= 4.275248D+00
MO Center= -1.2D+00, 9.9D-08, 1.0D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.761256 1 Gd pz 21 30.711562 1 Gd py
52 20.009735 1 Gd dxz 51 19.348423 1 Gd dxy
84 -16.141087 1 Gd fxxz 89 -16.067311 1 Gd fyyz
91 -16.067312 1 Gd fzzz 83 -15.607632 1 Gd fxxy
88 -15.536295 1 Gd fyyy 90 -15.536294 1 Gd fyzz
Vector 146 Occ=0.000000D+00 E= 4.275248D+00
MO Center= -1.2D+00, 1.5D-09, -1.9D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.761256 1 Gd py 22 -30.711562 1 Gd pz
51 20.009736 1 Gd dxy 52 -19.348424 1 Gd dxz
83 -16.141087 1 Gd fxxy 88 -16.067312 1 Gd fyyy
90 -16.067311 1 Gd fyzz 84 15.607632 1 Gd fxxz
89 15.536294 1 Gd fyyz 91 15.536295 1 Gd fzzz
Vector 147 Occ=0.000000D+00 E= 4.353817D+00
MO Center= -4.3D-01, -4.8D-08, -4.8D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 41.138825 1 Gd px 82 -20.972154 1 Gd fxxx
85 -20.813185 1 Gd fxyy 87 -20.813185 1 Gd fxzz
17 -13.703147 1 Gd px 130 10.703376 2 Br px
50 8.782122 1 Gd dxx 23 6.668432 1 Gd px
122 6.641119 2 Br s 127 5.844289 2 Br px
Vector 148 Occ=0.000000D+00 E= 4.415356D+00
MO Center= -2.1D-01, -4.8D-10, -9.6D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 38.917571 1 Gd dxy 52 -38.549882 1 Gd dxz
108 -24.432447 1 Gd gxyyy 110 -24.432445 1 Gd gxyzz
109 24.201610 1 Gd gxyyz 111 24.201612 1 Gd gxzzz
103 -23.936232 1 Gd gxxxy 104 23.710085 1 Gd gxxxz
21 -15.912828 1 Gd py 22 15.762486 1 Gd pz
Vector 149 Occ=0.000000D+00 E= 4.415356D+00
MO Center= -2.1D-01, -4.8D-08, -4.8D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 38.917572 1 Gd dxz 51 38.549882 1 Gd dxy
109 -24.432445 1 Gd gxyyz 111 -24.432447 1 Gd gxzzz
108 -24.201612 1 Gd gxyyy 110 -24.201610 1 Gd gxyzz
104 -23.936232 1 Gd gxxxz 103 -23.710085 1 Gd gxxxy
22 -15.912828 1 Gd pz 21 -15.762485 1 Gd py
Vector 150 Occ=0.000000D+00 E= 4.508747D+00
MO Center= 1.5D+00, 3.0D-08, 3.0D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.665398 2 Br px 127 23.028395 2 Br px
20 -17.482806 1 Gd px 166 -14.930385 2 Br fxxx
169 -14.861879 2 Br fxyy 171 -14.861879 2 Br fxzz
179 -12.096267 2 Br fxyy 181 -12.096267 2 Br fxzz
122 11.997023 2 Br s 176 -11.593112 2 Br fxxx
Vector 151 Occ=0.000000D+00 E= 5.284431D+00
MO Center= -5.8D-01, 2.6D-09, 2.6D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.759093 1 Gd dxx 102 -21.657726 1 Gd gxxxx
114 16.753616 1 Gd gyyzz 105 -14.082201 1 Gd gxxyy
107 -14.082201 1 Gd gxxzz 53 -11.804029 1 Gd dyy
55 -11.804029 1 Gd dzz 20 -8.608508 1 Gd px
112 8.376810 1 Gd gyyyy 116 8.376810 1 Gd gzzzz
Vector 152 Occ=0.000000D+00 E= 6.387134D+00
MO Center= -8.6D-01, 1.4D-09, 1.4D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.145635 1 Gd s 105 -6.622129 1 Gd gxxyy
107 -6.622129 1 Gd gxxzz 114 -5.878978 1 Gd gyyzz
6 -4.821886 1 Gd s 50 4.446435 1 Gd dxx
102 -3.653144 1 Gd gxxxx 53 3.249354 1 Gd dyy
55 3.249354 1 Gd dzz 44 -3.215233 1 Gd dxx
Vector 153 Occ=0.000000D+00 E= 7.185050D+00
MO Center= -8.6D-01, -7.8D-10, -7.8D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.701106 1 Gd fyzz 79 2.630172 1 Gd fyyz
90 -1.846017 1 Gd fyzz 89 -1.797539 1 Gd fyyz
70 -1.509873 1 Gd fyzz 69 -1.470223 1 Gd fyyz
78 -0.900377 1 Gd fyyy 81 -0.876732 1 Gd fzzz
88 0.615292 1 Gd fyyy 91 0.599134 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 7.185050D+00
MO Center= -8.6D-01, -7.0D-10, -7.0D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.701106 1 Gd fyyz 80 -2.630172 1 Gd fyzz
89 -1.846017 1 Gd fyyz 90 1.797539 1 Gd fyzz
69 -1.509873 1 Gd fyyz 70 1.470223 1 Gd fyzz
81 -0.900377 1 Gd fzzz 78 0.876732 1 Gd fyyy
91 0.615292 1 Gd fzzz 88 -0.599134 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.214803D+00
MO Center= -8.6D-01, -3.9D-10, -3.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.181872 1 Gd fxyz 86 -4.290206 1 Gd fxyz
66 -3.438152 1 Gd fxyz 96 1.479253 1 Gd fxyz
180 0.318188 2 Br fxyz 170 -0.139212 2 Br fxyz
106 0.114441 1 Gd gxxyz 164 -0.078762 2 Br dyz
42 0.060460 1 Gd dyz 60 0.050812 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.214803D+00
MO Center= -8.6D-01, -4.4D-10, -4.4D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.090936 1 Gd fxyy 77 -3.090936 1 Gd fxzz
85 -2.145103 1 Gd fxyy 87 2.145103 1 Gd fxzz
65 -1.719076 1 Gd fxyy 67 1.719076 1 Gd fxzz
95 0.739626 1 Gd fxyy 97 -0.739626 1 Gd fxzz
179 0.159094 2 Br fxyy 181 -0.159094 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.307088D+00
MO Center= -9.1D-01, 2.1D-09, 2.1D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.788656 1 Gd fxxy 74 2.789312 1 Gd fxxz
83 -2.034333 1 Gd fxxy 84 -2.034812 1 Gd fxxz
63 -1.527710 1 Gd fxxy 64 -1.528070 1 Gd fxxz
93 1.008171 1 Gd fxxy 94 1.008408 1 Gd fxxz
78 -0.704272 1 Gd fyyy 79 -0.704442 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.307088D+00
MO Center= -9.1D-01, 1.1D-11, -6.1D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.789312 1 Gd fxxy 74 -2.788656 1 Gd fxxz
83 -2.034812 1 Gd fxxy 84 2.034333 1 Gd fxxz
63 -1.528070 1 Gd fxxy 64 1.527710 1 Gd fxxz
93 1.008408 1 Gd fxxy 94 -1.008171 1 Gd fxxz
78 -0.704438 1 Gd fyyy 79 0.704277 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.377375D+00
MO Center= -9.3D-01, -1.7D-09, -1.7D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.477917 2 Br s 75 2.448754 1 Gd fxyy
77 2.448754 1 Gd fxzz 85 -2.038560 1 Gd fxyy
87 -2.038560 1 Gd fxzz 72 -1.614744 1 Gd fxxx
26 -1.462307 1 Gd px 65 -1.313970 1 Gd fxyy
67 -1.313970 1 Gd fxzz 136 -1.278105 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.711176D+00
MO Center= -8.7D-01, 8.0D-10, 8.0D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 14.982815 1 Gd dyz 106 -8.608835 1 Gd gxxyz
113 -8.614470 1 Gd gyyyz 115 -8.614470 1 Gd gyzzz
48 -7.354443 1 Gd dyz 42 5.563674 1 Gd dyz
36 -2.526259 1 Gd dyz 60 -0.916420 1 Gd dyz
164 0.138110 2 Br dyz 158 -0.097556 2 Br dyz
Vector 161 Occ=0.000000D+00 E= 7.711176D+00
MO Center= -8.7D-01, 7.1D-10, 7.1D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.491449 1 Gd dyy 55 -7.491449 1 Gd dzz
105 -4.304444 1 Gd gxxyy 107 4.304444 1 Gd gxxzz
112 -4.307261 1 Gd gyyyy 116 4.307261 1 Gd gzzzz
47 -3.677233 1 Gd dyy 49 3.677233 1 Gd dzz
41 2.781839 1 Gd dyy 43 -2.781839 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 8.042879D+00
MO Center= -8.0D-01, 2.8D-07, 2.8D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.022957 1 Gd dxy 52 17.952560 1 Gd dxz
108 -10.744998 1 Gd gxyyy 109 -10.703028 1 Gd gxyyz
110 -10.744998 1 Gd gxyzz 111 -10.703029 1 Gd gxzzz
103 -10.404555 1 Gd gxxxy 104 -10.363916 1 Gd gxxxz
45 -7.317400 1 Gd dxy 46 -7.288818 1 Gd dxz
Vector 163 Occ=0.000000D+00 E= 8.042879D+00
MO Center= -8.0D-01, -2.1D-10, 9.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.952560 1 Gd dxy 52 -18.022957 1 Gd dxz
108 -10.703029 1 Gd gxyyy 109 10.744998 1 Gd gxyyz
110 -10.703028 1 Gd gxyzz 111 10.744998 1 Gd gxzzz
103 -10.363916 1 Gd gxxxy 104 10.404555 1 Gd gxxxz
45 -7.288818 1 Gd dxy 46 7.317400 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 8.053068D+00
MO Center= -8.7D-01, -2.3D-07, -2.3D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.164216 1 Gd s 8 -23.151022 1 Gd s
114 16.294428 1 Gd gyyzz 105 15.231976 1 Gd gxxyy
107 15.231976 1 Gd gxxzz 47 9.938568 1 Gd dyy
49 9.938568 1 Gd dzz 44 9.139167 1 Gd dxx
53 -8.579739 1 Gd dyy 55 -8.579739 1 Gd dzz
Vector 165 Occ=0.000000D+00 E= 9.215613D+00
MO Center= 1.1D+00, 2.8D-08, 2.9D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 41.408755 2 Br s 122 35.825147 2 Br s
119 32.179831 2 Br s 121 -18.035198 2 Br s
157 -16.046994 2 Br dyy 159 -16.046994 2 Br dzz
154 -15.365882 2 Br dxx 50 -12.392114 1 Gd dxx
148 -11.810523 2 Br dxx 151 -11.779541 2 Br dyy
Vector 166 Occ=0.000000D+00 E= 9.692327D+00
MO Center= -9.1D-01, -2.9D-07, -2.9D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 147.944849 1 Gd px 82 -59.464708 1 Gd fxxx
85 -59.296154 1 Gd fxyy 87 -59.296154 1 Gd fxzz
17 -52.832453 1 Gd px 23 -17.919689 1 Gd px
120 8.180389 2 Br s 50 7.164993 1 Gd dxx
119 6.409811 2 Br s 122 5.761152 2 Br s
Vector 167 Occ=0.000000D+00 E= 9.698098D+00
MO Center= -8.6D-01, 1.7D-07, 2.1D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 117.974463 1 Gd pz 21 99.972633 1 Gd py
84 -47.530930 1 Gd fxxz 89 -47.560439 1 Gd fyyz
91 -47.560443 1 Gd fzzz 19 -42.229912 1 Gd pz
83 -40.278142 1 Gd fxxy 88 -40.303152 1 Gd fyyy
90 -40.303149 1 Gd fyzz 18 -35.786012 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.698099D+00
MO Center= -8.6D-01, 1.7D-08, -1.4D-08, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 117.974463 1 Gd py 22 -99.972633 1 Gd pz
83 -47.530930 1 Gd fxxy 88 -47.560443 1 Gd fyyy
90 -47.560439 1 Gd fyzz 18 -42.229912 1 Gd py
84 40.278142 1 Gd fxxz 89 40.303149 1 Gd fyyz
91 40.303152 1 Gd fzzz 19 35.786012 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 1.028962D+01
MO Center= -1.7D-01, 2.7D-08, 2.7D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 48.400948 1 Gd px 50 -36.321441 1 Gd dxx
120 -22.171606 2 Br s 85 -21.624952 1 Gd fxyy
87 -21.624952 1 Gd fxzz 82 -20.675480 1 Gd fxxx
102 19.811781 1 Gd gxxxx 17 -18.322826 1 Gd px
119 -17.573641 2 Br s 105 15.459998 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.780257D+01
MO Center= -8.8D-01, 5.1D-08, 5.1D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.851652 1 Gd s 5 -26.895514 1 Gd s
8 -21.197416 1 Gd s 38 -13.307139 1 Gd dxx
41 -13.029165 1 Gd dyy 43 -13.029165 1 Gd dzz
105 12.560175 1 Gd gxxyy 107 12.560175 1 Gd gxxzz
44 10.989951 1 Gd dxx 114 11.023612 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.926994D+01
MO Center= -8.6D-01, -5.1D-08, -5.3D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 59.081033 1 Gd pz 21 56.922597 1 Gd py
84 -25.642897 1 Gd fxxz 89 -25.654917 1 Gd fyyz
91 -25.654918 1 Gd fzzz 83 -24.706073 1 Gd fxxy
88 -24.717655 1 Gd fyyy 90 -24.717654 1 Gd fyzz
74 -12.534520 1 Gd fxxz 79 -12.528248 1 Gd fyyz
Vector 172 Occ=0.000000D+00 E= 1.926994D+01
MO Center= -8.6D-01, -9.6D-10, 9.1D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 59.081033 1 Gd py 22 -56.922597 1 Gd pz
83 -25.642897 1 Gd fxxy 88 -25.654918 1 Gd fyyy
90 -25.654917 1 Gd fyzz 84 24.706073 1 Gd fxxz
89 24.717654 1 Gd fyyz 91 24.717655 1 Gd fzzz
73 -12.534520 1 Gd fxxy 78 -12.528248 1 Gd fyyy
Vector 173 Occ=0.000000D+00 E= 1.931593D+01
MO Center= -8.4D-01, -8.9D-10, -8.9D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 83.779225 1 Gd px 82 -36.443324 1 Gd fxxx
85 -36.496324 1 Gd fxyy 87 -36.496324 1 Gd fxzz
72 -17.466757 1 Gd fxxx 75 -17.438157 1 Gd fxyy
77 -17.438157 1 Gd fxzz 14 7.044248 1 Gd px
23 -5.989418 1 Gd px 50 -2.192034 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.757638D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.164182 1 Gd s 32 -35.759827 1 Gd dxx
35 -35.794271 1 Gd dyy 37 -35.794271 1 Gd dzz
4 -33.744570 1 Gd s 3 20.619509 1 Gd s
38 -19.853093 1 Gd dxx 41 -19.704682 1 Gd dyy
43 -19.704682 1 Gd dzz 8 -17.969396 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.357936D+01
MO Center= -8.6D-01, -1.1D-09, 2.3D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 37.826611 1 Gd pz 18 -17.574947 1 Gd py
74 -15.343267 1 Gd fxxz 79 -15.337709 1 Gd fyyz
81 -15.337709 1 Gd fzzz 22 -14.675015 1 Gd pz
25 9.085000 1 Gd pz 73 7.128767 1 Gd fxxy
78 7.126185 1 Gd fyyy 80 7.126185 1 Gd fyzz
Vector 176 Occ=0.000000D+00 E= 5.357936D+01
MO Center= -8.6D-01, 6.3D-09, 2.9D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.826611 1 Gd py 19 17.574947 1 Gd pz
73 -15.343267 1 Gd fxxy 78 -15.337709 1 Gd fyyy
80 -15.337709 1 Gd fyzz 21 -14.675015 1 Gd py
24 9.085000 1 Gd py 74 -7.128767 1 Gd fxxz
79 -7.126185 1 Gd fyyz 81 -7.126185 1 Gd fzzz
Vector 177 Occ=0.000000D+00 E= 5.369049D+01
MO Center= -8.6D-01, 6.1D-11, 6.1D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.290707 1 Gd px 72 -17.034356 1 Gd fxxx
75 -17.018341 1 Gd fxyy 77 -17.018341 1 Gd fxzz
20 -14.755418 1 Gd px 23 10.266373 1 Gd px
62 -6.668061 1 Gd fxxx 65 -6.672294 1 Gd fxyy
67 -6.672294 1 Gd fxzz 92 -3.741830 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.754767D+01
MO Center= 1.7D+00, -6.1D-12, -6.1D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.793057 2 Br s 142 -15.988093 2 Br dxx
145 -15.985273 2 Br dyy 147 -15.985273 2 Br dzz
118 15.378015 2 Br s 121 13.328467 2 Br s
120 5.489583 2 Br s 148 -4.080360 2 Br dxx
151 -4.098230 2 Br dyy 153 -4.098230 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.091496D+02
MO Center= -8.6D-01, -3.3D-10, -3.3D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.592174 1 Gd s 4 -49.844783 1 Gd s
32 -38.141458 1 Gd dxx 35 -38.160512 1 Gd dyy
37 -38.160512 1 Gd dzz 3 37.559420 1 Gd s
2 -18.596624 1 Gd s 5 15.712138 1 Gd s
38 -15.439766 1 Gd dxx 41 -15.355427 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.294083D+02
MO Center= -8.6D-01, 8.9D-14, -8.7D-14, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.634629 1 Gd py 22 -37.549048 1 Gd pz
18 -28.408370 1 Gd py 19 28.343770 1 Gd pz
15 19.135815 1 Gd py 16 -19.092300 1 Gd pz
63 15.667465 1 Gd fxxy 64 -15.631838 1 Gd fxxz
68 15.667788 1 Gd fyyy 69 -15.632160 1 Gd fyyz
Vector 181 Occ=0.000000D+00 E= 1.294083D+02
MO Center= -8.6D-01, -8.3D-11, -8.3D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.549048 1 Gd py 22 37.634629 1 Gd pz
18 -28.343770 1 Gd py 19 -28.408370 1 Gd pz
15 19.092300 1 Gd py 16 19.135815 1 Gd pz
63 15.631838 1 Gd fxxy 64 15.667465 1 Gd fxxz
68 15.632160 1 Gd fyyy 69 15.667788 1 Gd fyyz
Vector 182 Occ=0.000000D+00 E= 1.294512D+02
MO Center= -8.6D-01, 1.2D-11, 1.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.758507 1 Gd px 17 -40.052211 1 Gd px
14 27.028438 1 Gd px 62 22.145526 1 Gd fxxx
65 22.146434 1 Gd fxyy 67 22.146434 1 Gd fxzz
82 -17.937579 1 Gd fxxx 85 -17.930464 1 Gd fxyy
87 -17.930464 1 Gd fxzz 23 -12.026672 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.572313D+02
MO Center= -8.6D-01, -5.1D-11, -5.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 60.005712 1 Gd s 3 33.743962 1 Gd s
4 -32.541603 1 Gd s 32 -20.547002 1 Gd dxx
35 -20.554971 1 Gd dyy 37 -20.554971 1 Gd dzz
2 -18.273089 1 Gd s 5 12.774468 1 Gd s
38 -7.342513 1 Gd dxx 41 -7.306835 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.678394D+02
MO Center= -8.6D-01, -2.0D-12, -2.0D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 33.854659 1 Gd s 3 27.838584 1 Gd s
4 -21.363927 1 Gd s 2 -18.259952 1 Gd s
32 -12.102539 1 Gd dxx 35 -12.106272 1 Gd dyy
37 -12.106272 1 Gd dzz 5 9.042691 1 Gd s
7 -4.027676 1 Gd s 38 -3.938584 1 Gd dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 15 14 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 26 27 25 28 32 33
overlap 1.000 1.000 1.000 0.987 0.999 0.999 0.998 0.998 0.998 0.998
alpha 31 32 33 34 35 36 37 38 39 40
beta 36 34 35 37 38 29 30 31 39 41
overlap 0.903 0.997 0.997 0.977 0.977 0.865 0.979 0.979 0.774 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 152 46 45 47 48 49
overlap 0.998 0.996 0.996 0.954 0.571 0.996 0.996 0.985 0.900 0.994
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 54 53 52 55 56 57 58 59
overlap 0.994 0.955 0.897 0.897 0.960 0.995 0.995 0.958 0.991 0.991
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 63 62 61 64 65 66 67 68 69
overlap 0.939 0.996 0.996 0.992 0.717 0.717 0.978 0.722 0.722 0.973
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 71 72 73 74 75 77 76 82 81
overlap 0.997 0.972 0.972 0.974 0.795 0.795 0.792 0.792 0.991 0.991
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 79 78 83 86 87 85 84 89 88
overlap 0.967 0.967 0.959 0.983 0.991 0.991 0.831 0.831 0.995 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 90 91 92 93 95 96 94 97 100 99
overlap 0.951 1.000 1.000 0.952 0.997 0.997 0.999 0.996 1.000 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 98 102 101 103 104 105 106 107 108 109
overlap 0.987 0.992 0.992 0.999 0.999 0.995 0.995 0.982 0.996 0.993
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 114 113 111 112 117 118 115 116 119
overlap 0.993 0.721 0.721 0.975 0.975 0.705 0.705 0.993 0.993 0.987
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 120 122 123 124 125 126 127 128 129
overlap 0.976 0.976 0.986 0.951 0.951 0.954 0.954 0.998 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 130 132 133 134 135 136 137 138 139
overlap 0.948 0.948 0.999 0.999 0.996 0.999 0.999 0.992 0.992 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 141 142 145 146 143 144 147 148 149
overlap 1.000 1.000 0.981 0.957 0.957 0.958 0.958 0.975 0.990 0.990
alpha 151 152 153 154 155 156 157 158 159 160
beta 150 151 153 154 155 156 157 158 159 160
overlap 0.992 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 164 162 163 165 166 167 168 169 170
overlap 1.000 0.965 1.000 1.000 0.995 0.998 1.000 1.000 0.997 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 176 175 177 178 179 180
overlap 1.000 1.000 1.000 1.000 0.938 0.938 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
center of mass
--------------
x = -0.01740139 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1224.892537583608 0.000000000000
0.000000000000 0.000000000000 1224.892537583608
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -39.000000 -31.000000 71.000000
1 1 0 0 -2.633003 -20.577107 -34.358960 52.303065
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -25.261377 -249.317042 -224.122507 448.178172
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -30.277738 -17.660133 -12.617605 0.000000
2 0 1 1 0.000000 0.000000 -0.000000 0.000000
2 0 0 2 -30.277738 -17.660133 -12.617605 0.000000
Line search:
step= 1.00 grad=-6.2D-06 hess= 4.8D-06 energy= -3339.739139 mode=accept
new step= 1.00 predicted energy= -3339.739139
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 Gd 64.0000 -0.86349028 0.00000000 0.00000000
2 Br 35.0000 1.67894977 0.00000000 0.00000000
Atomic Mass
-----------
Gd 157.924100
Br 79.916500
Effective nuclear repulsion energy (a.u.) 466.2281168670
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.6137844182 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Gd 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 : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42201E-07
Largest S eigenvalue : 8.42201E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.42D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Time after variat. SCF: 373.2
Time prior to 1st pass: 373.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62216480
Stack Space remaining (MW): 62.26 62257636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3339.7391385820 -3.60D+03 1.96D-05 4.41D-08 376.5
6.83D-07 5.44D-09
d= 0,ls=0.0,diis 2 -3339.7391380805 5.02D-07 1.85D-05 7.68D-06 380.5
3.87D-07 1.00D-06
d= 0,ls=0.0,diis 3 -3339.7391385826 -5.02D-07 5.22D-07 2.68D-08 384.6
2.83D-07 3.96D-09
Total DFT energy = -3339.739138582558
One electron energy = -5446.004745588378
Coulomb energy = 1981.361253553782
Exchange-Corr. energy = -137.348962285665
Nuclear repulsion energy = 262.253315737703
Numeric. integr. density = 69.999999865821
Total iterative time = 11.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811970D+02
MO Center= 1.7D+00, 4.6D-15, 4.6D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.198333D+01
MO Center= 1.7D+00, 9.0D-12, 9.0D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969401 2 Br s 119 -0.059583 2 Br s
122 -0.053931 2 Br s 142 0.030778 2 Br dxx
145 0.030790 2 Br dyy 147 0.030790 2 Br dzz
120 -0.030583 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.589619D+01
MO Center= 1.7D+00, -5.0D-12, -5.0D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000400 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.589594D+01
MO Center= 1.7D+00, 2.0D-13, 2.1D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.707628 2 Br py 126 -0.706821 2 Br pz
Vector 5 Occ=1.000000D+00 E=-5.589594D+01
MO Center= 1.7D+00, -4.8D-12, -4.8D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.706821 2 Br py 126 0.707628 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.409678D+01
MO Center= -8.6D-01, -1.9D-09, -1.9D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.034822 1 Gd s 5 -0.989429 1 Gd s
3 -0.581336 1 Gd s 6 -0.348932 1 Gd s
2 0.149969 1 Gd s 1 -0.042043 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.886336D+00
MO Center= -8.6D-01, 1.9D-09, 1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.510027 1 Gd py 16 0.509823 1 Gd pz
12 0.193521 1 Gd py 13 0.193444 1 Gd pz
18 -0.089629 1 Gd py 19 -0.089593 1 Gd pz
21 0.040914 1 Gd py 22 0.040897 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.886336D+00
MO Center= -8.6D-01, -1.3D-10, -1.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.509823 1 Gd py 16 -0.510027 1 Gd pz
12 0.193444 1 Gd py 13 -0.193521 1 Gd pz
18 -0.089593 1 Gd py 19 0.089629 1 Gd pz
21 0.040897 1 Gd py 22 -0.040914 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.881288D+00
MO Center= -8.6D-01, -8.1D-11, -8.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.721448 1 Gd px 11 0.273583 1 Gd px
17 -0.127225 1 Gd px 20 0.058282 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.569158D+00
MO Center= 1.7D+00, -9.3D-12, -9.3D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940079 2 Br s 121 0.065472 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.438505D+00
MO Center= 1.7D+00, -3.0D-12, -3.0D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016176 2 Br px 130 0.082274 2 Br px
133 0.031947 2 Br px 169 -0.029750 2 Br fxyy
171 -0.029750 2 Br fxzz 166 -0.029204 2 Br fxxx
179 -0.025144 2 Br fxyy 181 -0.025144 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.437470D+00
MO Center= 1.7D+00, 2.0D-11, 2.0D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.710566 2 Br py 129 0.710814 2 Br pz
131 0.043860 2 Br py 132 0.043875 2 Br pz
134 0.026929 2 Br py 135 0.026938 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.437470D+00
MO Center= 1.7D+00, -2.4D-12, -2.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.710814 2 Br py 129 -0.710566 2 Br pz
131 0.043875 2 Br py 132 -0.043860 2 Br pz
134 0.026938 2 Br py 135 -0.026929 2 Br pz
Vector 14 Occ=1.000000D+00 E=-5.390125D+00
MO Center= -8.6D-01, -1.6D-11, -1.6D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.626218 1 Gd dyy 37 -0.626218 1 Gd dzz
41 0.260301 1 Gd dyy 43 -0.260301 1 Gd dzz
47 0.067959 1 Gd dyy 49 -0.067959 1 Gd dzz
Vector 15 Occ=1.000000D+00 E=-5.390125D+00
MO Center= -8.6D-01, -2.0D-11, -2.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.252436 1 Gd dyz 42 0.520601 1 Gd dyz
48 0.135919 1 Gd dyz
Vector 16 Occ=1.000000D+00 E=-5.387005D+00
MO Center= -8.6D-01, -8.7D-12, -8.8D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885859 1 Gd dxy 34 0.885387 1 Gd dxz
39 0.368088 1 Gd dxy 40 0.367892 1 Gd dxz
45 0.096855 1 Gd dxy 46 0.096803 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.387005D+00
MO Center= -8.6D-01, -5.5D-11, -5.5D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885387 1 Gd dxy 34 -0.885859 1 Gd dxz
39 0.367892 1 Gd dxy 40 -0.368088 1 Gd dxz
45 0.096803 1 Gd dxy 46 -0.096855 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.385039D+00
MO Center= -8.6D-01, -1.8D-11, -1.8D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.723078 1 Gd dxx 35 -0.361693 1 Gd dyy
37 -0.361693 1 Gd dzz 38 0.299837 1 Gd dxx
41 -0.150337 1 Gd dyy 43 -0.150337 1 Gd dzz
44 0.079765 1 Gd dxx 47 -0.040429 1 Gd dyy
49 -0.040429 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.642638D+00
MO Center= 1.7D+00, -1.8D-11, -1.8D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965984 2 Br dxx 145 -0.483129 2 Br dyy
147 -0.483129 2 Br dzz 148 0.084336 2 Br dxx
151 -0.042911 2 Br dyy 153 -0.042911 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.642136D+00
MO Center= 1.7D+00, 3.1D-10, 3.1D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.184571 2 Br dxy 144 1.182239 2 Br dxz
149 0.103585 2 Br dxy 150 0.103381 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.642136D+00
MO Center= 1.7D+00, -1.4D-12, -7.5D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.182239 2 Br dxy 144 -1.184571 2 Br dxz
149 0.103381 2 Br dxy 150 -0.103585 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.641281D+00
MO Center= 1.7D+00, -4.6D-12, -4.6D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673895 2 Br dyz 152 0.145734 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.641281D+00
MO Center= 1.7D+00, -4.9D-12, -4.9D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836947 2 Br dyy 147 -0.836947 2 Br dzz
151 0.072867 2 Br dyy 153 -0.072867 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-2.104876D+00
MO Center= -8.7D-01, 9.3D-09, 9.3D-09, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.761347 1 Gd s 4 -0.466581 1 Gd s
8 -0.457472 1 Gd s 44 -0.199048 1 Gd dxx
47 -0.193369 1 Gd dyy 49 -0.193369 1 Gd dzz
1 0.162848 1 Gd s 3 0.133834 1 Gd s
7 -0.122549 1 Gd s 41 -0.069800 1 Gd dyy
Vector 25 Occ=1.000000D+00 E=-1.193699D+00
MO Center= -8.7D-01, -8.7D-09, -8.7D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.523601 1 Gd py 22 0.522766 1 Gd pz
15 0.345665 1 Gd py 16 0.345113 1 Gd pz
24 0.259671 1 Gd py 25 0.259257 1 Gd pz
18 0.229865 1 Gd py 19 0.229498 1 Gd pz
12 0.099289 1 Gd py 13 0.099130 1 Gd pz
Vector 26 Occ=1.000000D+00 E=-1.193699D+00
MO Center= -8.7D-01, 2.7D-10, 2.6D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.522766 1 Gd py 22 -0.523601 1 Gd pz
15 0.345113 1 Gd py 16 -0.345665 1 Gd pz
24 0.259257 1 Gd py 25 -0.259671 1 Gd pz
18 0.229498 1 Gd py 19 -0.229865 1 Gd pz
12 0.099130 1 Gd py 13 -0.099289 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.191436D+00
MO Center= -8.3D-01, 3.6D-10, 3.6D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.792963 1 Gd px 14 0.483127 1 Gd px
23 0.363634 1 Gd px 17 0.298330 1 Gd px
11 0.138699 1 Gd px 82 -0.100858 1 Gd fxxx
85 -0.097428 1 Gd fxyy 87 -0.097428 1 Gd fxzz
50 -0.057706 1 Gd dxx 72 -0.054434 1 Gd fxxx
Vector 28 Occ=1.000000D+00 E=-8.462828D-01
MO Center= 1.5D+00, 6.1D-10, 6.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.618752 2 Br s 122 0.462810 2 Br s
121 0.242046 2 Br s 20 -0.131822 1 Gd px
50 0.129845 1 Gd dxx 123 0.091535 2 Br s
14 -0.079505 1 Gd px 8 -0.064895 1 Gd s
157 -0.058970 2 Br dyy 159 -0.058970 2 Br dzz
Vector 29 Occ=1.000000D+00 E=-5.214579D-01
MO Center= -8.6D-01, -2.2D-10, -2.2D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.100238 1 Gd fyyz 70 1.090486 1 Gd fyzz
79 0.552396 1 Gd fyyz 80 0.547500 1 Gd fyzz
89 0.398651 1 Gd fyyz 90 0.395118 1 Gd fyzz
71 -0.366793 1 Gd fzzz 68 -0.363542 1 Gd fyyy
81 -0.184155 1 Gd fzzz 78 -0.182523 1 Gd fyyy
Vector 30 Occ=1.000000D+00 E=-5.214579D-01
MO Center= -8.6D-01, -1.9D-10, -1.9D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.100238 1 Gd fyzz 69 1.090486 1 Gd fyyz
80 -0.552396 1 Gd fyzz 79 0.547500 1 Gd fyyz
90 -0.398651 1 Gd fyzz 89 0.395118 1 Gd fyyz
68 0.366793 1 Gd fyyy 71 -0.363542 1 Gd fzzz
78 0.184155 1 Gd fyyy 81 -0.182523 1 Gd fzzz
Vector 31 Occ=1.000000D+00 E=-5.189724D-01
MO Center= -7.1D-01, 3.7D-10, 3.6D-10, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.947319 1 Gd fxyy 67 0.947319 1 Gd fxzz
62 -0.632068 1 Gd fxxx 75 0.475432 1 Gd fxyy
77 0.475432 1 Gd fxzz 85 0.355925 1 Gd fxyy
87 0.355925 1 Gd fxzz 72 -0.317558 1 Gd fxxx
82 -0.219982 1 Gd fxxx 95 0.143590 1 Gd fxyy
Vector 32 Occ=1.000000D+00 E=-5.186687D-01
MO Center= -8.7D-01, 3.9D-09, 3.9D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.530705 1 Gd fxyz 76 1.271180 1 Gd fxyz
86 0.914901 1 Gd fxyz 96 0.381133 1 Gd fxyz
Vector 33 Occ=1.000000D+00 E=-5.186673D-01
MO Center= -8.7D-01, 3.9D-09, 3.9D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.265352 1 Gd fxyy 67 -1.265352 1 Gd fxzz
75 0.635590 1 Gd fxyy 77 -0.635590 1 Gd fxzz
85 0.457451 1 Gd fxyy 87 -0.457451 1 Gd fxzz
95 0.190567 1 Gd fxyy 97 -0.190567 1 Gd fxzz
Vector 34 Occ=1.000000D+00 E=-5.178795D-01
MO Center= -8.3D-01, -5.0D-09, -5.0D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.123391 1 Gd fxxy 64 1.122653 1 Gd fxxz
73 0.564496 1 Gd fxxy 74 0.564125 1 Gd fxxz
83 0.407949 1 Gd fxxy 84 0.407681 1 Gd fxxz
68 -0.280868 1 Gd fyyy 69 -0.280866 1 Gd fyyz
70 -0.281050 1 Gd fyzz 71 -0.280683 1 Gd fzzz
Vector 35 Occ=1.000000D+00 E=-5.178795D-01
MO Center= -8.3D-01, -2.5D-09, -2.5D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.122653 1 Gd fxxy 64 -1.123391 1 Gd fxxz
73 0.564125 1 Gd fxxy 74 -0.564496 1 Gd fxxz
83 0.407681 1 Gd fxxy 84 -0.407949 1 Gd fxxz
68 -0.280683 1 Gd fyyy 69 0.281051 1 Gd fyyz
70 -0.280866 1 Gd fyzz 71 0.280867 1 Gd fzzz
Vector 36 Occ=1.000000D+00 E=-4.737006D-01
MO Center= 6.8D-01, -3.3D-09, -3.4D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.683637 1 Gd dxx 6 -0.523695 1 Gd s
105 -0.356813 1 Gd gxxyy 107 -0.356813 1 Gd gxxzz
8 -0.350446 1 Gd s 53 0.324200 1 Gd dyy
55 0.324200 1 Gd dzz 130 -0.294242 2 Br px
5 0.279712 1 Gd s 133 -0.272116 2 Br px
Vector 37 Occ=1.000000D+00 E=-4.342439D-01
MO Center= 1.4D+00, 1.4D-09, 1.4D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.343454 1 Gd dxy 52 0.342574 1 Gd dxz
131 0.271706 2 Br py 132 0.271010 2 Br pz
134 0.230436 2 Br py 135 0.229845 2 Br pz
137 0.157523 2 Br py 138 0.157119 2 Br pz
63 -0.134304 1 Gd fxxy 64 -0.133960 1 Gd fxxz
Vector 38 Occ=1.000000D+00 E=-4.342439D-01
MO Center= 1.4D+00, 3.4D-10, 3.5D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.342574 1 Gd dxy 52 -0.343454 1 Gd dxz
131 0.271010 2 Br py 132 -0.271706 2 Br pz
134 0.229845 2 Br py 135 -0.230436 2 Br pz
137 0.157119 2 Br py 138 -0.157523 2 Br pz
63 -0.133960 1 Gd fxxy 64 0.134304 1 Gd fxxz
Vector 39 Occ=1.000000D+00 E=-3.914309D-01
MO Center= -5.1D-01, -9.8D-09, -9.8D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.916405 1 Gd s 53 -0.853561 1 Gd dyy
55 -0.853561 1 Gd dzz 114 0.595774 1 Gd gyyzz
105 0.420005 1 Gd gxxyy 107 0.420005 1 Gd gxxzz
3 0.415778 1 Gd s 1 -0.402523 1 Gd s
8 0.400723 1 Gd s 5 -0.373797 1 Gd s
Vector 40 Occ=0.000000D+00 E=-3.039096D-01
MO Center= -8.6D-01, 2.2D-09, 2.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.906265 1 Gd dyy 55 -0.906265 1 Gd dzz
59 0.362345 1 Gd dyy 61 -0.362345 1 Gd dzz
105 -0.271303 1 Gd gxxyy 107 0.271303 1 Gd gxxzz
112 -0.258789 1 Gd gyyyy 116 0.258789 1 Gd gzzzz
35 -0.192837 1 Gd dyy 37 0.192837 1 Gd dzz
Vector 41 Occ=0.000000D+00 E=-3.039094D-01
MO Center= -8.6D-01, 1.6D-09, 1.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.812535 1 Gd dyz 60 0.724690 1 Gd dyz
106 -0.542609 1 Gd gxxyz 113 -0.517581 1 Gd gyyyz
115 -0.517581 1 Gd gyzzz 36 -0.385674 1 Gd dyz
48 0.143725 1 Gd dyz 96 -0.041521 1 Gd fxyz
66 0.036208 1 Gd fxyz
Vector 42 Occ=0.000000D+00 E=-2.832130D-01
MO Center= -8.1D-01, -1.8D-08, -1.8D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.207427 1 Gd dxy 52 1.206154 1 Gd dxz
57 0.517527 1 Gd dxy 58 0.516982 1 Gd dxz
103 -0.353239 1 Gd gxxxy 104 -0.352867 1 Gd gxxxz
108 -0.341527 1 Gd gxyyy 109 -0.341167 1 Gd gxyyz
110 -0.341527 1 Gd gxyzz 111 -0.341167 1 Gd gxzzz
Vector 43 Occ=0.000000D+00 E=-2.832130D-01
MO Center= -8.1D-01, -9.7D-11, -1.2D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.206154 1 Gd dxy 52 -1.207427 1 Gd dxz
57 0.516982 1 Gd dxy 58 -0.517527 1 Gd dxz
103 -0.352867 1 Gd gxxxy 104 0.353239 1 Gd gxxxz
108 -0.341167 1 Gd gxyyy 109 0.341527 1 Gd gxyyz
110 -0.341167 1 Gd gxyzz 111 0.341527 1 Gd gxzzz
Vector 44 Occ=0.000000D+00 E=-2.596896D-01
MO Center= -1.1D+00, -5.2D-09, -5.2D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.964967 1 Gd dxx 56 0.501841 1 Gd dxx
6 -0.354306 1 Gd s 123 0.344090 2 Br s
20 0.286796 1 Gd px 102 -0.279475 1 Gd gxxxx
26 -0.250500 1 Gd px 29 -0.237210 1 Gd px
105 -0.235217 1 Gd gxxyy 107 -0.235217 1 Gd gxxzz
Vector 45 Occ=0.000000D+00 E=-2.036112D-01
MO Center= -1.6D+00, 9.5D-07, 9.5D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.521239 1 Gd s 6 1.279551 1 Gd s
50 -0.937945 1 Gd dxx 53 -0.852708 1 Gd dyy
55 -0.852708 1 Gd dzz 3 0.633550 1 Gd s
105 0.629239 1 Gd gxxyy 107 0.629239 1 Gd gxxzz
114 0.606709 1 Gd gyyzz 1 -0.514223 1 Gd s
Vector 46 Occ=0.000000D+00 E=-1.935977D-01
MO Center= -8.0D-01, 3.0D-09, -5.0D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.504965 1 Gd pz 27 0.500853 1 Gd py
31 -0.358156 1 Gd pz 30 0.355239 1 Gd py
52 -0.324541 1 Gd dxz 51 0.321898 1 Gd dxy
22 0.158337 1 Gd pz 21 -0.157047 1 Gd py
16 0.106912 1 Gd pz 15 -0.106041 1 Gd py
Vector 47 Occ=0.000000D+00 E=-1.935977D-01
MO Center= -8.0D-01, -9.6D-07, -9.6D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.504965 1 Gd py 28 0.500853 1 Gd pz
30 0.358156 1 Gd py 31 0.355239 1 Gd pz
51 0.324541 1 Gd dxy 52 0.321898 1 Gd dxz
21 -0.158337 1 Gd py 22 -0.157047 1 Gd pz
15 -0.106912 1 Gd py 16 -0.106041 1 Gd pz
Vector 48 Occ=0.000000D+00 E=-1.268184D-01
MO Center= 8.9D-01, 7.8D-09, 7.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.000858 1 Gd s 29 0.927760 1 Gd px
122 -0.781105 2 Br s 26 0.610764 1 Gd px
50 0.537437 1 Gd dxx 56 0.470645 1 Gd dxx
136 0.444449 2 Br px 123 -0.381701 2 Br s
139 0.270181 2 Br px 120 -0.218510 2 Br s
Vector 49 Occ=0.000000D+00 E=-7.283492D-02
MO Center= -2.5D+00, 3.7D-07, 3.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.590282 1 Gd s 10 -2.837061 1 Gd s
53 -2.539728 1 Gd dyy 55 -2.539728 1 Gd dzz
50 -2.363761 1 Gd dxx 59 -1.954268 1 Gd dyy
61 -1.954268 1 Gd dzz 56 -1.885668 1 Gd dxx
114 1.423154 1 Gd gyyzz 105 1.368903 1 Gd gxxyy
Vector 50 Occ=0.000000D+00 E=-6.120214D-02
MO Center= 2.0D+00, -1.4D-07, -1.4D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.997542 2 Br py 141 0.994919 2 Br pz
137 -0.426216 2 Br py 138 -0.425096 2 Br pz
131 -0.392795 2 Br py 132 -0.391763 2 Br pz
27 -0.344098 1 Gd py 28 -0.343194 1 Gd pz
51 -0.271642 1 Gd dxy 52 -0.270928 1 Gd dxz
Vector 51 Occ=0.000000D+00 E=-6.120214D-02
MO Center= 2.0D+00, 8.9D-10, 2.7D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.994919 2 Br py 141 -0.997542 2 Br pz
137 -0.425096 2 Br py 138 0.426216 2 Br pz
131 -0.391763 2 Br py 132 0.392795 2 Br pz
27 -0.343194 1 Gd py 28 0.344098 1 Gd pz
51 -0.270928 1 Gd dxy 52 0.271642 1 Gd dxz
Vector 52 Occ=0.000000D+00 E=-5.259803D-02
MO Center= 9.4D-01, -4.0D-08, -4.0D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.292224 2 Br s 10 -2.205201 1 Gd s
29 -1.897999 1 Gd px 160 -0.852855 2 Br dxx
130 -0.719277 2 Br px 163 -0.664825 2 Br dyy
165 -0.664825 2 Br dzz 53 0.516394 1 Gd dyy
55 0.516394 1 Gd dzz 136 -0.489913 2 Br px
Vector 53 Occ=0.000000D+00 E=-3.685218D-02
MO Center= -1.4D+00, 7.2D-08, -1.6D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.720679 1 Gd pz 28 -1.400294 1 Gd pz
141 -0.866172 2 Br pz 30 -0.768743 1 Gd py
27 0.625606 1 Gd py 140 0.386978 2 Br py
52 0.365352 1 Gd dxz 19 0.276798 1 Gd pz
138 0.268456 2 Br pz 89 0.253400 1 Gd fyyz
Vector 54 Occ=0.000000D+00 E=-3.685218D-02
MO Center= -1.4D+00, -4.2D-07, -1.9D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.720679 1 Gd py 27 -1.400294 1 Gd py
140 -0.866172 2 Br py 31 0.768743 1 Gd pz
28 -0.625606 1 Gd pz 141 -0.386978 2 Br pz
51 0.365352 1 Gd dxy 18 0.276798 1 Gd py
137 0.268456 2 Br py 88 0.253400 1 Gd fyyy
Vector 55 Occ=0.000000D+00 E=-3.392200D-02
MO Center= 2.0D+00, 2.1D-07, 2.1D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.377936 2 Br s 9 -4.282011 1 Gd s
139 -2.564553 2 Br px 10 -2.493319 1 Gd s
29 -2.045815 1 Gd px 56 1.405994 1 Gd dxx
122 -1.283892 2 Br s 53 1.186384 1 Gd dyy
55 1.186384 1 Gd dzz 50 1.146313 1 Gd dxx
Vector 56 Occ=0.000000D+00 E=-2.038765D-03
MO Center= 1.4D+00, 1.1D-10, 1.1D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.752651 2 Br dyy 165 -0.752651 2 Br dzz
53 -0.593987 1 Gd dyy 55 0.593987 1 Gd dzz
105 0.253141 1 Gd gxxyy 107 -0.253141 1 Gd gxxzz
112 0.229762 1 Gd gyyyy 116 -0.229762 1 Gd gzzzz
95 0.121022 1 Gd fxyy 97 -0.121022 1 Gd fxzz
Vector 57 Occ=0.000000D+00 E=-2.038759D-03
MO Center= 1.4D+00, 1.2D-11, 1.1D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.505302 2 Br dyz 54 -1.187988 1 Gd dyz
106 0.506290 1 Gd gxxyz 113 0.459533 1 Gd gyyyz
115 0.459533 1 Gd gyzzz 96 0.242044 1 Gd fxyz
60 0.225130 1 Gd dyz 152 0.209475 2 Br dyz
146 -0.179539 2 Br dyz 180 -0.169359 2 Br fxyz
Vector 58 Occ=0.000000D+00 E= 8.563881D-03
MO Center= 2.2D-01, -2.5D-08, -2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.066728 1 Gd s 26 3.035334 1 Gd px
136 1.859125 2 Br px 122 -1.374704 2 Br s
29 -1.138746 1 Gd px 53 -0.851709 1 Gd dyy
55 -0.851709 1 Gd dzz 130 0.638769 2 Br px
10 -0.611156 1 Gd s 114 0.582650 1 Gd gyyzz
Vector 59 Occ=0.000000D+00 E= 7.291615D-02
MO Center= 1.3D+00, -1.1D-07, -1.1D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.377577 2 Br dxy 162 1.374409 2 Br dxz
51 1.142532 1 Gd dxy 52 1.139904 1 Gd dxz
27 0.827341 1 Gd py 28 0.825438 1 Gd pz
103 -0.418514 1 Gd gxxxy 104 -0.417552 1 Gd gxxxz
108 -0.404659 1 Gd gxyyy 109 -0.403728 1 Gd gxyyz
Vector 60 Occ=0.000000D+00 E= 7.291615D-02
MO Center= 1.3D+00, 3.2D-10, 1.2D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.374409 2 Br dxy 162 -1.377577 2 Br dxz
51 1.139904 1 Gd dxy 52 -1.142532 1 Gd dxz
27 0.825438 1 Gd py 28 -0.827341 1 Gd pz
103 -0.417552 1 Gd gxxxy 104 0.418514 1 Gd gxxxz
108 -0.403728 1 Gd gxyyy 109 0.404659 1 Gd gxyyz
Vector 61 Occ=0.000000D+00 E= 9.043968D-02
MO Center= -1.3D+00, 9.4D-08, 9.4D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.943631 1 Gd s 53 -10.759577 1 Gd dyy
55 -10.759577 1 Gd dzz 50 -10.261016 1 Gd dxx
56 -9.129861 1 Gd dxx 59 -8.958840 1 Gd dyy
61 -8.958840 1 Gd dzz 8 7.384154 1 Gd s
114 5.712383 1 Gd gyyzz 105 5.531490 1 Gd gxxyy
Vector 62 Occ=0.000000D+00 E= 1.075769D-01
MO Center= -7.8D-01, -4.6D-10, -4.7D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.938686 1 Gd dyy 55 -1.938686 1 Gd dzz
59 -1.044463 1 Gd dyy 61 1.044463 1 Gd dzz
112 -0.788756 1 Gd gyyyy 116 0.788756 1 Gd gzzzz
105 -0.782339 1 Gd gxxyy 107 0.782339 1 Gd gxxzz
163 0.317604 2 Br dyy 165 -0.317604 2 Br dzz
Vector 63 Occ=0.000000D+00 E= 1.075772D-01
MO Center= -7.8D-01, -7.3D-10, -7.2D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.877425 1 Gd dyz 60 -2.088928 1 Gd dyz
113 -1.577546 1 Gd gyyyz 115 -1.577546 1 Gd gyzzz
106 -1.564710 1 Gd gxxyz 164 0.635207 2 Br dyz
48 -0.440501 1 Gd dyz 36 -0.363212 1 Gd dyz
96 0.243526 1 Gd fxyz 180 -0.163394 2 Br fxyz
Vector 64 Occ=0.000000D+00 E= 1.189645D-01
MO Center= 2.5D+00, -1.5D-09, -1.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.580996 1 Gd s 123 -6.268084 2 Br s
26 5.150715 1 Gd px 139 3.039611 2 Br px
160 -2.207859 2 Br dxx 56 2.153327 1 Gd dxx
136 2.128072 2 Br px 10 1.300896 1 Gd s
130 -1.078326 2 Br px 59 -1.053265 1 Gd dyy
Vector 65 Occ=0.000000D+00 E= 1.514825D-01
MO Center= -2.8D-01, 7.1D-08, 7.1D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.117330 1 Gd dxy 52 2.114184 1 Gd dxz
57 -1.907221 1 Gd dxy 58 -1.904387 1 Gd dxz
131 -0.944576 2 Br py 132 -0.943173 2 Br pz
177 0.859411 2 Br fxxy 178 0.858134 2 Br fxxz
103 -0.853291 1 Gd gxxxy 104 -0.852023 1 Gd gxxxz
Vector 66 Occ=0.000000D+00 E= 1.514825D-01
MO Center= -2.8D-01, -5.4D-10, 3.5D-10, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.114184 1 Gd dxy 52 -2.117330 1 Gd dxz
57 -1.904387 1 Gd dxy 58 1.907221 1 Gd dxz
131 -0.943173 2 Br py 132 0.944576 2 Br pz
177 0.858134 2 Br fxxy 178 -0.859411 2 Br fxxz
103 -0.852023 1 Gd gxxxy 104 0.853291 1 Gd gxxxz
Vector 67 Occ=0.000000D+00 E= 1.674950D-01
MO Center= 9.0D-01, -3.8D-07, -3.8D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 11.683608 2 Br s 163 -3.448031 2 Br dyy
165 -3.448031 2 Br dzz 160 -3.264486 2 Br dxx
10 -2.892699 1 Gd s 139 -1.820698 2 Br px
26 1.694376 1 Gd px 29 -1.543236 1 Gd px
56 1.405609 1 Gd dxx 136 1.350833 2 Br px
Vector 68 Occ=0.000000D+00 E= 1.708935D-01
MO Center= 1.2D+00, 3.2D-07, 3.2D-07, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 3.138207 2 Br py 138 3.125876 2 Br pz
131 1.950192 2 Br py 132 1.942529 2 Br pz
182 -1.494163 2 Br fyyy 183 -1.488292 2 Br fyyz
184 -1.494163 2 Br fyzz 185 -1.488292 2 Br fzzz
177 -1.338775 2 Br fxxy 178 -1.333515 2 Br fxxz
Vector 69 Occ=0.000000D+00 E= 1.708935D-01
MO Center= 1.2D+00, -2.5D-09, 1.1D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 3.125876 2 Br py 138 -3.138207 2 Br pz
131 1.942529 2 Br py 132 -1.950192 2 Br pz
182 -1.488292 2 Br fyyy 183 1.494163 2 Br fyyz
184 -1.488292 2 Br fyzz 185 1.494163 2 Br fzzz
177 -1.333515 2 Br fxxy 178 1.338775 2 Br fxxz
Vector 70 Occ=0.000000D+00 E= 1.935962D-01
MO Center= -1.3D-01, 2.1D-08, 2.1D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.633533 1 Gd s 123 -8.076580 2 Br s
50 -4.698070 1 Gd dxx 59 -3.444865 1 Gd dyy
61 -3.444865 1 Gd dzz 160 2.776744 2 Br dxx
53 -2.657853 1 Gd dyy 55 -2.657853 1 Gd dzz
8 2.040112 1 Gd s 29 2.027501 1 Gd px
Vector 71 Occ=0.000000D+00 E= 2.934986D-01
MO Center= 1.2D-01, -4.2D-08, -4.2D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.252013 2 Br px 26 11.413446 1 Gd px
56 8.594444 1 Gd dxx 122 -7.878961 2 Br s
160 -5.990462 2 Br dxx 53 4.227905 1 Gd dyy
55 4.227905 1 Gd dzz 50 3.690955 1 Gd dxx
179 -3.127387 2 Br fxyy 181 -3.127387 2 Br fxzz
Vector 72 Occ=0.000000D+00 E= 3.695520D-01
MO Center= 2.5D-01, 5.3D-08, 5.3D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.686743 1 Gd py 22 2.688908 1 Gd pz
93 -1.874822 1 Gd fxxy 94 -1.876333 1 Gd fxxz
24 1.699892 1 Gd py 25 1.701262 1 Gd pz
88 -1.543290 1 Gd fyyy 89 -1.544533 1 Gd fyyz
90 -1.543289 1 Gd fyzz 91 -1.544533 1 Gd fzzz
Vector 73 Occ=0.000000D+00 E= 3.695520D-01
MO Center= 2.5D-01, -2.1D-10, -1.8D-10, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.688908 1 Gd py 22 -2.686743 1 Gd pz
93 -1.876333 1 Gd fxxy 94 1.874822 1 Gd fxxz
24 1.701262 1 Gd py 25 -1.699892 1 Gd pz
88 -1.544533 1 Gd fyyy 89 1.543289 1 Gd fyyz
90 -1.544533 1 Gd fyzz 91 1.543290 1 Gd fzzz
Vector 74 Occ=0.000000D+00 E= 4.052438D-01
MO Center= 1.3D+00, 3.5D-09, 3.5D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.709486 1 Gd s 136 7.231963 2 Br px
26 5.210966 1 Gd px 123 -4.582358 2 Br s
160 -4.565720 2 Br dxx 8 -3.940828 1 Gd s
59 -2.883175 1 Gd dyy 61 -2.883175 1 Gd dzz
20 -2.432917 1 Gd px 53 2.155635 1 Gd dyy
Vector 75 Occ=0.000000D+00 E= 4.053015D-01
MO Center= 7.5D-01, 7.5D-10, 7.5D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.220647 1 Gd fxyy 97 -1.220647 1 Gd fxzz
179 -0.845194 2 Br fxyy 181 0.845194 2 Br fxzz
163 -0.711538 2 Br dyy 165 0.711538 2 Br dzz
157 0.673206 2 Br dyy 159 -0.673206 2 Br dzz
65 -0.293109 1 Gd fxyy 67 0.293109 1 Gd fxzz
Vector 76 Occ=0.000000D+00 E= 4.053017D-01
MO Center= 7.5D-01, 6.5D-10, 6.6D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.441282 1 Gd fxyz 180 -1.690385 2 Br fxyz
164 -1.423082 2 Br dyz 158 1.346421 2 Br dyz
66 -0.586215 1 Gd fxyz 86 -0.261520 1 Gd fxyz
60 0.228286 1 Gd dyz 170 0.189941 2 Br fxyz
146 -0.174932 2 Br dyz 76 -0.140004 1 Gd fxyz
Vector 77 Occ=0.000000D+00 E= 4.190763D-01
MO Center= 9.4D-01, 4.8D-10, 4.8D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.995965 1 Gd fxyy 97 -0.995965 1 Gd fxzz
157 -0.908132 2 Br dyy 159 0.908132 2 Br dzz
163 0.664306 2 Br dyy 165 -0.664306 2 Br dzz
179 -0.465466 2 Br fxyy 181 0.465466 2 Br fxzz
65 -0.247339 1 Gd fxyy 67 0.247339 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 4.190764D-01
MO Center= 9.4D-01, 3.6D-10, 3.7D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.991941 1 Gd fxyz 158 -1.816256 2 Br dyz
164 1.328605 2 Br dyz 180 -0.930941 2 Br fxyz
66 -0.494680 1 Gd fxyz 146 0.303747 2 Br dyz
60 -0.233614 1 Gd dyz 86 -0.202658 1 Gd fxyz
152 -0.167808 2 Br dyz 170 0.145915 2 Br fxyz
Vector 79 Occ=0.000000D+00 E= 4.259604D-01
MO Center= -7.6D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -1.698941 1 Gd fyzz 99 1.666282 1 Gd fyyz
98 0.566256 1 Gd fyyy 101 -0.555371 1 Gd fzzz
70 0.392751 1 Gd fyzz 69 -0.385202 1 Gd fyyz
184 -0.352036 2 Br fyzz 183 0.345269 2 Br fyyz
90 0.184861 1 Gd fyzz 89 -0.181307 1 Gd fyyz
Vector 80 Occ=0.000000D+00 E= 4.259604D-01
MO Center= -7.6D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.698941 1 Gd fyyz 100 1.666282 1 Gd fyzz
101 -0.566256 1 Gd fzzz 98 -0.555371 1 Gd fyyy
69 -0.392751 1 Gd fyyz 70 -0.385202 1 Gd fyzz
183 0.352036 2 Br fyyz 184 0.345269 2 Br fyzz
89 -0.184861 1 Gd fyyz 90 -0.181307 1 Gd fyzz
Vector 81 Occ=0.000000D+00 E= 4.371253D-01
MO Center= 3.3D-01, -2.2D-09, 5.4D-10, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.829110 1 Gd pz 21 2.751094 1 Gd py
28 -1.851891 1 Gd pz 25 -1.825939 1 Gd pz
27 1.800823 1 Gd py 99 1.787706 1 Gd fyyz
101 1.787762 1 Gd fzzz 24 1.775586 1 Gd py
98 -1.738463 1 Gd fyyy 100 -1.738408 1 Gd fyzz
Vector 82 Occ=0.000000D+00 E= 4.371253D-01
MO Center= 3.3D-01, 9.8D-08, 9.6D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.829110 1 Gd py 22 2.751094 1 Gd pz
27 1.851891 1 Gd py 24 1.825939 1 Gd py
28 1.800823 1 Gd pz 98 -1.787762 1 Gd fyyy
100 -1.787706 1 Gd fyzz 25 1.775586 1 Gd pz
99 -1.738408 1 Gd fyyz 101 -1.738463 1 Gd fzzz
Vector 83 Occ=0.000000D+00 E= 4.491770D-01
MO Center= -1.4D+00, -1.3D-07, -1.3D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 24.913849 1 Gd s 56 -9.131336 1 Gd dxx
59 -8.099869 1 Gd dyy 61 -8.099869 1 Gd dzz
53 -4.323304 1 Gd dyy 55 -4.323304 1 Gd dzz
50 -4.229923 1 Gd dxx 20 3.177712 1 Gd px
136 -2.830296 2 Br px 10 -2.341914 1 Gd s
Vector 84 Occ=0.000000D+00 E= 5.356986D-01
MO Center= 8.0D-01, -2.2D-09, -2.2D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.356329 1 Gd px 123 -3.873017 2 Br s
20 3.366947 1 Gd px 95 -2.783975 1 Gd fxyy
97 -2.783975 1 Gd fxzz 130 -2.402145 2 Br px
56 2.309024 1 Gd dxx 23 2.282464 1 Gd px
82 -2.006862 1 Gd fxxx 85 -1.932982 1 Gd fxyy
Vector 85 Occ=0.000000D+00 E= 5.660120D-01
MO Center= 6.2D-01, 9.9D-09, 9.8D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.268441 2 Br fxxy 178 1.267784 2 Br fxxz
131 -0.963466 2 Br py 132 -0.962968 2 Br pz
155 0.953174 2 Br dxy 156 0.952680 2 Br dxz
93 0.894928 1 Gd fxxy 94 0.894464 1 Gd fxxz
161 -0.634949 2 Br dxy 162 -0.634620 2 Br dxz
Vector 86 Occ=0.000000D+00 E= 5.660120D-01
MO Center= 6.2D-01, -9.9D-11, 8.2D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.267784 2 Br fxxy 178 -1.268441 2 Br fxxz
131 -0.962968 2 Br py 132 0.963466 2 Br pz
155 0.952680 2 Br dxy 156 -0.953174 2 Br dxz
93 0.894464 1 Gd fxxy 94 -0.894928 1 Gd fxxz
161 -0.634620 2 Br dxy 162 0.634949 2 Br dxz
Vector 87 Occ=0.000000D+00 E= 5.868175D-01
MO Center= 1.6D+00, -1.5D-10, -1.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.451161 2 Br fyyz 185 -0.817050 2 Br fzzz
184 -0.655339 2 Br fyzz 99 -0.527762 1 Gd fyyz
173 -0.289264 2 Br fyyz 109 0.230490 1 Gd gxyyz
182 0.218446 2 Br fyyy 101 0.175922 1 Gd fzzz
100 0.141102 1 Gd fyzz 69 0.119946 1 Gd fyyz
Vector 88 Occ=0.000000D+00 E= 5.868175D-01
MO Center= 1.6D+00, -1.5D-10, -1.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.451161 2 Br fyzz 182 -0.817050 2 Br fyyy
183 0.655339 2 Br fyyz 100 -0.527762 1 Gd fyzz
174 -0.289264 2 Br fyzz 110 0.230490 1 Gd gxyzz
185 -0.218446 2 Br fzzz 98 0.175922 1 Gd fyyy
99 -0.141102 1 Gd fyyz 70 0.119946 1 Gd fyzz
Vector 89 Occ=0.000000D+00 E= 6.834728D-01
MO Center= 8.4D-01, 4.0D-11, 3.9D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.916240 2 Br fxyy 181 -1.916240 2 Br fxzz
95 1.311227 1 Gd fxyy 97 -1.311227 1 Gd fxzz
105 -0.283262 1 Gd gxxyy 107 0.283262 1 Gd gxxzz
65 -0.265269 1 Gd fxyy 67 0.265269 1 Gd fxzz
163 -0.243582 2 Br dyy 165 0.243582 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 6.834729D-01
MO Center= 8.4D-01, 8.3D-11, 8.2D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.832479 2 Br fxyz 96 2.622454 1 Gd fxyz
106 -0.566509 1 Gd gxxyz 66 -0.530539 1 Gd fxyz
164 -0.487166 2 Br dyz 60 0.478108 1 Gd dyz
170 -0.344738 2 Br fxyz 158 0.229004 2 Br dyz
54 -0.223732 1 Gd dyz 113 0.194817 1 Gd gyyyz
Vector 91 Occ=0.000000D+00 E= 7.612073D-01
MO Center= 2.1D-01, 5.2D-08, 5.2D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.322581 2 Br s 56 3.785827 1 Gd dxx
26 3.625148 1 Gd px 160 -3.504823 2 Br dxx
163 -3.269244 2 Br dyy 165 -3.269244 2 Br dzz
122 3.078818 2 Br s 136 3.010132 2 Br px
154 -2.784928 2 Br dxx 121 -2.336928 2 Br s
Vector 92 Occ=0.000000D+00 E= 7.820563D-01
MO Center= 1.7D+00, -3.4D-08, -3.4D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.342730 2 Br py 132 7.217698 2 Br pz
182 -3.970847 2 Br fyyy 184 -3.970847 2 Br fyzz
183 -3.903231 2 Br fyyz 185 -3.903232 2 Br fzzz
128 3.856840 2 Br py 129 3.791166 2 Br pz
137 3.626790 2 Br py 138 3.565033 2 Br pz
Vector 93 Occ=0.000000D+00 E= 7.820563D-01
MO Center= 1.7D+00, 2.0D-10, -4.0D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.342730 2 Br pz 131 7.217698 2 Br py
183 3.970847 2 Br fyyz 185 3.970847 2 Br fzzz
182 -3.903232 2 Br fyyy 184 -3.903231 2 Br fyzz
129 -3.856840 2 Br pz 128 3.791166 2 Br py
138 -3.626790 2 Br pz 137 3.565033 2 Br py
Vector 94 Occ=0.000000D+00 E= 8.163169D-01
MO Center= 1.9D+00, -2.6D-08, -2.6D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.033651 2 Br s 130 -7.893352 2 Br px
123 7.285175 2 Br s 136 -6.032122 2 Br px
176 4.914057 2 Br fxxx 127 -4.132936 2 Br px
179 3.833171 2 Br fxyy 181 3.833171 2 Br fxzz
121 -3.634213 2 Br s 26 -3.211141 1 Gd px
Vector 95 Occ=0.000000D+00 E= 8.914322D-01
MO Center= 5.0D-01, 1.4D-08, 1.4D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 2.502102 2 Br fxxy 178 2.498360 2 Br fxxz
93 -2.215387 1 Gd fxxy 94 -2.212075 1 Gd fxxz
161 -1.434804 2 Br dxy 162 -1.432659 2 Br dxz
57 -1.425139 1 Gd dxy 58 -1.423008 1 Gd dxz
131 -0.805830 2 Br py 132 -0.804625 2 Br pz
Vector 96 Occ=0.000000D+00 E= 8.914322D-01
MO Center= 5.0D-01, -1.2D-10, 3.8D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 2.498360 2 Br fxxy 178 -2.502102 2 Br fxxz
93 -2.212075 1 Gd fxxy 94 2.215387 1 Gd fxxz
161 -1.432659 2 Br dxy 162 1.434804 2 Br dxz
57 -1.423008 1 Gd dxy 58 1.425139 1 Gd dxz
131 -0.804625 2 Br py 132 0.805830 2 Br pz
Vector 97 Occ=0.000000D+00 E= 9.053084D-01
MO Center= 1.1D+00, -5.4D-09, -5.6D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.533134 2 Br px 160 -6.894576 2 Br dxx
26 6.025178 1 Gd px 179 -5.959211 2 Br fxyy
181 -5.959211 2 Br fxzz 130 5.456461 2 Br px
56 4.131019 1 Gd dxx 123 4.118835 2 Br s
50 3.723380 1 Gd dxx 53 3.500238 1 Gd dyy
Vector 98 Occ=0.000000D+00 E= 1.046037D+00
MO Center= 5.4D-01, 1.2D-08, 1.2D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.877988 2 Br px 8 7.205847 1 Gd s
26 -5.720198 1 Gd px 53 -5.661737 1 Gd dyy
55 -5.661737 1 Gd dzz 123 5.183095 2 Br s
50 -4.736187 1 Gd dxx 56 -4.491997 1 Gd dxx
92 -4.408186 1 Gd fxxx 9 -3.966472 1 Gd s
Vector 99 Occ=0.000000D+00 E= 1.420129D+00
MO Center= -8.6D-01, -5.6D-10, -5.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.343810 1 Gd gyyzz 112 -0.785748 1 Gd gyyyy
116 -0.785748 1 Gd gzzzz 8 -0.124952 1 Gd s
50 0.110001 1 Gd dxx 9 0.096706 1 Gd s
53 0.080591 1 Gd dyy 55 0.080591 1 Gd dzz
102 -0.075683 1 Gd gxxxx 105 -0.072937 1 Gd gxxyy
Vector 100 Occ=0.000000D+00 E= 1.420129D+00
MO Center= -8.6D-01, -5.7D-10, -5.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 101 Occ=0.000000D+00 E= 1.422976D+00
MO Center= -1.4D-01, 6.9D-08, 6.9D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.341212 1 Gd s 50 -6.366707 1 Gd dxx
9 -5.347576 1 Gd s 114 5.196185 1 Gd gyyzz
53 -4.495051 1 Gd dyy 55 -4.495051 1 Gd dzz
102 4.424148 1 Gd gxxxx 105 3.846311 1 Gd gxxyy
107 3.846311 1 Gd gxxzz 20 3.359860 1 Gd px
Vector 102 Occ=0.000000D+00 E= 1.432923D+00
MO Center= -8.2D-01, -2.1D-10, -2.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.094646 1 Gd gxyzz 109 3.608621 1 Gd gxyyz
108 -1.698205 1 Gd gxyyy 111 -1.202866 1 Gd gxzzz
174 -0.206669 2 Br fyzz 173 -0.146387 2 Br fyyz
172 0.068889 2 Br fyyy 175 0.048795 2 Br fzzz
Vector 103 Occ=0.000000D+00 E= 1.432923D+00
MO Center= -8.2D-01, -2.1D-10, -2.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.094646 1 Gd gxyyz 110 -3.608621 1 Gd gxyzz
111 -1.698205 1 Gd gxzzz 108 1.202866 1 Gd gxyyy
173 -0.206669 2 Br fyyz 174 0.146387 2 Br fyzz
175 0.068889 2 Br fzzz 172 -0.048795 2 Br fyyy
Vector 104 Occ=0.000000D+00 E= 1.477845D+00
MO Center= -5.9D-01, 3.6D-10, 3.5D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.260983 1 Gd gxxyy 107 -3.260983 1 Gd gxxzz
112 -0.556072 1 Gd gyyyy 116 0.556072 1 Gd gzzzz
179 0.345007 2 Br fxyy 181 -0.345007 2 Br fxzz
151 -0.244640 2 Br dyy 153 0.244640 2 Br dzz
169 0.225530 2 Br fxyy 171 -0.225530 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 1.477845D+00
MO Center= -5.9D-01, 1.0D-10, 1.1D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.521996 1 Gd gxxyz 113 -1.112112 1 Gd gyyyz
115 -1.112112 1 Gd gyzzz 180 0.690013 2 Br fxyz
152 -0.489281 2 Br dyz 170 0.451061 2 Br fxyz
158 0.371132 2 Br dyz 164 -0.265678 2 Br dyz
96 0.255171 1 Gd fxyz 86 0.206724 1 Gd fxyz
Vector 106 Occ=0.000000D+00 E= 1.496671D+00
MO Center= -3.0D-01, 1.4D-07, 1.4D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.741221 1 Gd gxxxy 104 2.749216 1 Gd gxxxz
131 2.168859 2 Br py 132 2.175185 2 Br pz
24 2.090842 1 Gd py 25 2.096940 1 Gd pz
21 2.033911 1 Gd py 22 2.039843 1 Gd pz
177 -1.954189 2 Br fxxy 178 -1.959888 2 Br fxxz
Vector 107 Occ=0.000000D+00 E= 1.496671D+00
MO Center= -3.0D-01, -1.0D-09, -8.6D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.749216 1 Gd gxxxy 104 -2.741221 1 Gd gxxxz
131 2.175185 2 Br py 132 -2.168859 2 Br pz
24 2.096940 1 Gd py 25 -2.090842 1 Gd pz
21 2.039843 1 Gd py 22 -2.033911 1 Gd pz
177 -1.959888 2 Br fxxy 178 1.954189 2 Br fxxz
Vector 108 Occ=0.000000D+00 E= 1.505134D+00
MO Center= -7.8D-01, -6.6D-08, -6.7D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.410519 1 Gd s 9 -10.811189 1 Gd s
105 9.023670 1 Gd gxxyy 107 9.023670 1 Gd gxxzz
53 -7.649647 1 Gd dyy 55 -7.649647 1 Gd dzz
114 7.539657 1 Gd gyyzz 122 7.460285 2 Br s
50 -6.403339 1 Gd dxx 59 3.835505 1 Gd dyy
Vector 109 Occ=0.000000D+00 E= 1.599583D+00
MO Center= -4.8D-01, 2.9D-07, 2.9D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.630680 1 Gd px 20 8.945377 1 Gd px
122 8.236958 2 Br s 82 -6.722666 1 Gd fxxx
85 -6.746466 1 Gd fxyy 87 -6.746466 1 Gd fxzz
92 -5.677334 1 Gd fxxx 9 5.481565 1 Gd s
95 -5.432671 1 Gd fxyy 97 -5.432671 1 Gd fxzz
Vector 110 Occ=0.000000D+00 E= 1.612788D+00
MO Center= -8.6D-01, -3.4D-07, -3.6D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 9.440023 1 Gd pz 24 8.986317 1 Gd py
22 7.789543 1 Gd pz 21 7.415162 1 Gd py
84 -5.825893 1 Gd fxxz 89 -5.722985 1 Gd fyyz
91 -5.722985 1 Gd fzzz 83 -5.545889 1 Gd fxxy
88 -5.447927 1 Gd fyyy 90 -5.447927 1 Gd fyzz
Vector 111 Occ=0.000000D+00 E= 1.612788D+00
MO Center= -8.6D-01, -7.6D-09, 9.7D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.440023 1 Gd py 25 -8.986317 1 Gd pz
21 7.789543 1 Gd py 22 -7.415162 1 Gd pz
83 -5.825893 1 Gd fxxy 88 -5.722985 1 Gd fyyy
90 -5.722985 1 Gd fyzz 84 5.545889 1 Gd fxxz
89 5.447927 1 Gd fyyz 91 5.447927 1 Gd fzzz
Vector 112 Occ=0.000000D+00 E= 1.675241D+00
MO Center= -6.1D-01, -1.7D-09, -1.7D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.251893 1 Gd dyy 49 -1.251893 1 Gd dzz
53 -0.663061 1 Gd dyy 55 0.663061 1 Gd dzz
151 0.430907 2 Br dyy 153 -0.430907 2 Br dzz
157 -0.394101 2 Br dyy 159 0.394101 2 Br dzz
59 0.389259 1 Gd dyy 61 -0.389259 1 Gd dzz
Vector 113 Occ=0.000000D+00 E= 1.675242D+00
MO Center= -6.1D-01, -1.5D-09, -1.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.503799 1 Gd dyz 54 -1.326171 1 Gd dyz
152 0.861818 2 Br dyz 158 -0.788206 2 Br dyz
60 0.778520 1 Gd dyz 36 -0.665488 1 Gd dyz
113 -0.664610 1 Gd gyyyz 115 -0.664610 1 Gd gyzzz
42 -0.557152 1 Gd dyz 170 -0.271450 2 Br fxyz
Vector 114 Occ=0.000000D+00 E= 1.683360D+00
MO Center= 4.0D-01, -1.7D-08, -1.7D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -1.334786 2 Br dxy 150 -1.333398 2 Br dxz
24 1.322353 1 Gd py 25 1.320978 1 Gd pz
155 1.261642 2 Br dxy 156 1.260330 2 Br dxz
21 1.136345 1 Gd py 22 1.135163 1 Gd pz
45 1.100681 1 Gd dxy 46 1.099537 1 Gd dxz
Vector 115 Occ=0.000000D+00 E= 1.683360D+00
MO Center= 4.0D-01, -1.4D-10, -1.5D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -1.333398 2 Br dxy 150 1.334786 2 Br dxz
24 1.320978 1 Gd py 25 -1.322353 1 Gd pz
155 1.260330 2 Br dxy 156 -1.261642 2 Br dxz
21 1.135163 1 Gd py 22 -1.136345 1 Gd pz
45 1.099537 1 Gd dxy 46 -1.100681 1 Gd dxz
Vector 116 Occ=0.000000D+00 E= 1.757977D+00
MO Center= 1.3D+00, -3.4D-10, -3.4D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.556950 2 Br dyz 158 -2.552236 2 Br dyz
106 2.387652 1 Gd gxxyz 164 1.081085 2 Br dyz
54 -0.835722 1 Gd dyz 113 0.821983 1 Gd gyyyz
115 0.821983 1 Gd gyzzz 146 -0.742838 2 Br dyz
48 -0.508691 1 Gd dyz 60 -0.327475 1 Gd dyz
Vector 117 Occ=0.000000D+00 E= 1.757977D+00
MO Center= 1.3D+00, -3.0D-10, -3.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.278476 2 Br dyy 153 -1.278476 2 Br dzz
157 -1.276119 2 Br dyy 159 1.276119 2 Br dzz
105 1.193824 1 Gd gxxyy 107 -1.193824 1 Gd gxxzz
163 0.540543 2 Br dyy 165 -0.540543 2 Br dzz
53 -0.417858 1 Gd dyy 55 0.417858 1 Gd dzz
Vector 118 Occ=0.000000D+00 E= 1.787100D+00
MO Center= 1.7D+00, 2.4D-11, 1.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.426931 2 Br fyzz 184 -2.300875 2 Br fyzz
172 -1.142321 2 Br fyyy 182 0.766949 2 Br fyyy
110 0.655521 1 Gd gxyzz 108 -0.218501 1 Gd gxyyy
173 -0.216636 2 Br fyyz 90 0.150168 1 Gd fyzz
183 0.145452 2 Br fyyz 175 0.072213 2 Br fzzz
Vector 119 Occ=0.000000D+00 E= 1.787100D+00
MO Center= 1.7D+00, 1.9D-11, 2.2D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.426931 2 Br fyyz 183 -2.300875 2 Br fyyz
175 -1.142321 2 Br fzzz 185 0.766949 2 Br fzzz
109 0.655521 1 Gd gxyyz 111 -0.218501 1 Gd gxzzz
174 0.216636 2 Br fyzz 89 0.150168 1 Gd fyyz
184 -0.145452 2 Br fyzz 172 -0.072213 2 Br fyyy
Vector 120 Occ=0.000000D+00 E= 1.799252D+00
MO Center= 1.6D+00, -1.7D-07, -1.7D-07, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 66.148320 2 Br s 121 -21.303269 2 Br s
154 -20.710590 2 Br dxx 157 -19.650988 2 Br dyy
159 -19.650988 2 Br dzz 123 17.813413 2 Br s
160 -12.547384 2 Br dxx 163 -11.635078 2 Br dyy
165 -11.635078 2 Br dzz 8 -4.696624 1 Gd s
Vector 121 Occ=0.000000D+00 E= 1.813447D+00
MO Center= 1.6D+00, 3.0D-10, 3.0D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.834505 2 Br fxyy 171 -2.834505 2 Br fxzz
179 -2.076363 2 Br fxyy 181 2.076363 2 Br fxzz
105 -0.549304 1 Gd gxxyy 107 0.549304 1 Gd gxxzz
85 -0.279160 1 Gd fxyy 87 0.279160 1 Gd fxzz
95 -0.150767 1 Gd fxyy 97 0.150767 1 Gd fxzz
Vector 122 Occ=0.000000D+00 E= 1.813447D+00
MO Center= 1.6D+00, 2.5D-10, 2.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.669011 2 Br fxyz 180 -4.152725 2 Br fxyz
106 -1.098613 1 Gd gxxyz 86 -0.558321 1 Gd fxyz
96 -0.301533 1 Gd fxyz 66 0.250441 1 Gd fxyz
60 -0.184205 1 Gd dyz 76 0.140447 1 Gd fxyz
164 0.138351 2 Br dyz 48 0.124229 1 Gd dyz
Vector 123 Occ=0.000000D+00 E= 1.862095D+00
MO Center= 5.9D-01, 6.4D-08, 6.4D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.106926 2 Br s 154 -7.072019 2 Br dxx
123 6.505451 2 Br s 20 6.322489 1 Gd px
121 -6.138698 2 Br s 23 5.905125 1 Gd px
130 5.907916 2 Br px 157 -5.039096 2 Br dyy
159 -5.039096 2 Br dzz 82 -4.662623 1 Gd fxxx
Vector 124 Occ=0.000000D+00 E= 1.894678D+00
MO Center= 1.0D+00, -2.7D-08, -2.7D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.938324 1 Gd dxy 52 2.924838 1 Gd dxz
103 -2.545565 1 Gd gxxxy 104 -2.533882 1 Gd gxxxz
108 -2.537935 1 Gd gxyyy 109 -2.526286 1 Gd gxyyz
110 -2.537934 1 Gd gxyzz 111 -2.526287 1 Gd gxzzz
167 -2.253816 2 Br fxxy 177 2.263088 2 Br fxxy
Vector 125 Occ=0.000000D+00 E= 1.894678D+00
MO Center= 1.0D+00, -1.6D-10, -5.2D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.924838 1 Gd dxy 52 -2.938324 1 Gd dxz
103 -2.533882 1 Gd gxxxy 104 2.545565 1 Gd gxxxz
108 -2.526287 1 Gd gxyyy 109 2.537934 1 Gd gxyyz
110 -2.526286 1 Gd gxyzz 111 2.537935 1 Gd gxzzz
178 -2.263088 2 Br fxxz 167 -2.243472 2 Br fxxy
Vector 126 Occ=0.000000D+00 E= 1.960263D+00
MO Center= 8.6D-01, 5.5D-08, 5.5D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.887922 1 Gd gxxxy 104 2.874798 1 Gd gxxxz
51 -2.283306 1 Gd dxy 52 -2.272930 1 Gd dxz
155 1.519678 2 Br dxy 156 1.512772 2 Br dxz
167 -1.378925 2 Br fxxy 168 -1.372659 2 Br fxxz
108 1.246112 1 Gd gxyyy 109 1.240448 1 Gd gxyyz
Vector 127 Occ=0.000000D+00 E= 1.960263D+00
MO Center= 8.6D-01, -7.1D-10, 1.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.874798 1 Gd gxxxy 104 -2.887922 1 Gd gxxxz
51 -2.272930 1 Gd dxy 52 2.283306 1 Gd dxz
155 1.512772 2 Br dxy 156 -1.519678 2 Br dxz
167 -1.372659 2 Br fxxy 168 1.378925 2 Br fxxz
108 1.240449 1 Gd gxyyy 109 -1.246111 1 Gd gxyyz
Vector 128 Occ=0.000000D+00 E= 2.057412D+00
MO Center= 1.3D+00, -1.8D-08, -1.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.854917 2 Br s 130 -9.813874 2 Br px
136 -8.661369 2 Br px 8 7.173326 1 Gd s
121 -6.960322 2 Br s 157 -6.654164 2 Br dyy
159 -6.654164 2 Br dzz 123 6.515562 2 Br s
179 6.498376 2 Br fxyy 181 6.498376 2 Br fxzz
Vector 129 Occ=0.000000D+00 E= 2.114758D+00
MO Center= 1.7D+00, -1.1D-09, -1.1D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.734454 2 Br pz 131 18.574209 2 Br py
129 10.740373 2 Br pz 128 10.648505 2 Br py
135 -6.308002 2 Br pz 134 -6.254047 2 Br py
183 -6.113626 2 Br fyyz 185 -6.113627 2 Br fzzz
182 -6.061334 2 Br fyyy 184 -6.061333 2 Br fyzz
Vector 130 Occ=0.000000D+00 E= 2.114758D+00
MO Center= 1.7D+00, 2.0D-10, -1.9D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.734454 2 Br py 132 -18.574209 2 Br pz
128 10.740373 2 Br py 129 -10.648505 2 Br pz
134 -6.308002 2 Br py 135 6.254047 2 Br pz
182 -6.113627 2 Br fyyy 184 -6.113626 2 Br fyzz
183 6.061333 2 Br fyyz 185 6.061334 2 Br fzzz
Vector 131 Occ=0.000000D+00 E= 2.156917D+00
MO Center= -8.6D-01, 3.1D-10, 3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.826181 1 Gd fyyz 99 -1.502844 1 Gd fyyz
90 1.375647 1 Gd fyzz 91 -0.942035 1 Gd fzzz
69 -0.910316 1 Gd fyyz 100 -0.731511 1 Gd fyzz
79 -0.580655 1 Gd fyyz 101 0.500951 1 Gd fzzz
88 -0.458537 1 Gd fyyy 70 -0.443097 1 Gd fyzz
Vector 132 Occ=0.000000D+00 E= 2.156917D+00
MO Center= -8.6D-01, 2.9D-10, 3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.826181 1 Gd fyzz 100 -1.502844 1 Gd fyzz
89 -1.375647 1 Gd fyyz 88 -0.942035 1 Gd fyyy
70 -0.910316 1 Gd fyzz 99 0.731511 1 Gd fyyz
80 -0.580655 1 Gd fyzz 98 0.500951 1 Gd fyyy
91 0.458537 1 Gd fzzz 69 0.443097 1 Gd fyyz
Vector 133 Occ=0.000000D+00 E= 2.215238D+00
MO Center= -8.1D-01, 2.6D-10, 2.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.162760 1 Gd fxyz 96 -3.095392 1 Gd fxyz
66 -1.627816 1 Gd fxyz 180 -1.331197 2 Br fxyz
76 -1.025325 1 Gd fxyz 170 0.966058 2 Br fxyz
106 -0.493830 1 Gd gxxyz 113 0.247299 1 Gd gyyyz
115 0.247299 1 Gd gyzzz 164 0.184169 2 Br dyz
Vector 134 Occ=0.000000D+00 E= 2.215238D+00
MO Center= -8.1D-01, 2.7D-10, 2.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.581380 1 Gd fxyy 87 -2.581380 1 Gd fxzz
95 -1.547695 1 Gd fxyy 97 1.547695 1 Gd fxzz
65 -0.813908 1 Gd fxyy 67 0.813908 1 Gd fxzz
179 -0.665598 2 Br fxyy 181 0.665598 2 Br fxzz
75 -0.512663 1 Gd fxyy 77 0.512663 1 Gd fxzz
Vector 135 Occ=0.000000D+00 E= 2.328105D+00
MO Center= 7.9D-01, 4.2D-08, 4.2D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.260047 2 Br s 130 14.890142 2 Br px
121 -11.744888 2 Br s 157 -11.259187 2 Br dyy
159 -11.259187 2 Br dzz 123 9.110011 2 Br s
127 8.537311 2 Br px 154 -8.475184 2 Br dxx
160 -7.310599 2 Br dxx 176 -7.011796 2 Br fxxx
Vector 136 Occ=0.000000D+00 E= 2.377409D+00
MO Center= -8.3D-01, -3.1D-08, -3.1D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.897209 1 Gd dxy 52 2.892089 1 Gd dxz
103 -2.620092 1 Gd gxxxy 104 -2.615463 1 Gd gxxxz
93 -2.369192 1 Gd fxxy 94 -2.365006 1 Gd fxxz
83 2.107384 1 Gd fxxy 84 2.103661 1 Gd fxxz
108 -1.464813 1 Gd gxyyy 109 -1.462225 1 Gd gxyyz
Vector 137 Occ=0.000000D+00 E= 2.377409D+00
MO Center= -8.3D-01, 2.7D-10, -4.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.892089 1 Gd dxy 52 -2.897209 1 Gd dxz
103 -2.615463 1 Gd gxxxy 104 2.620092 1 Gd gxxxz
93 -2.365006 1 Gd fxxy 94 2.369192 1 Gd fxxz
83 2.103661 1 Gd fxxy 84 -2.107384 1 Gd fxxz
108 -1.462225 1 Gd gxyyy 109 1.464813 1 Gd gxyyz
Vector 138 Occ=0.000000D+00 E= 2.417803D+00
MO Center= -1.9D-01, 2.0D-08, 2.1D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.683028 2 Br s 130 9.064271 2 Br px
127 5.269175 2 Br px 154 -3.895930 2 Br dxx
123 3.290688 2 Br s 133 -3.243146 2 Br px
179 -3.067775 2 Br fxyy 181 -3.067775 2 Br fxzz
121 -2.909600 2 Br s 169 -2.736081 2 Br fxyy
Vector 139 Occ=0.000000D+00 E= 2.662188D+00
MO Center= 2.4D-01, 9.4D-10, 1.2D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.898904 2 Br px 122 15.158115 2 Br s
127 11.326098 2 Br px 136 7.466980 2 Br px
53 6.939891 1 Gd dyy 55 6.939891 1 Gd dzz
114 -6.745988 1 Gd gyyzz 154 -6.657101 2 Br dxx
133 -6.593136 2 Br px 169 -6.350923 2 Br fxyy
Vector 140 Occ=0.000000D+00 E= 3.578924D+00
MO Center= -8.6D-01, -1.7D-08, -1.7D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.618401 1 Gd gyyzz 105 16.581587 1 Gd gxxyy
107 16.581587 1 Gd gxxzz 53 -12.899724 1 Gd dyy
55 -12.899724 1 Gd dzz 50 -9.774124 1 Gd dxx
112 9.309013 1 Gd gyyyy 116 9.309013 1 Gd gzzzz
6 7.966566 1 Gd s 9 -7.453500 1 Gd s
Vector 141 Occ=0.000000D+00 E= 3.781877D+00
MO Center= -8.8D-01, -4.6D-10, -4.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.481790 1 Gd dyz 106 -39.196893 1 Gd gxxyz
113 -39.249509 1 Gd gyyyz 115 -39.249509 1 Gd gyzzz
48 -16.867714 1 Gd dyz 42 3.254910 1 Gd dyz
60 -2.463399 1 Gd dyz 164 0.327128 2 Br dyz
158 -0.275409 2 Br dyz 36 -0.261520 1 Gd dyz
Vector 142 Occ=0.000000D+00 E= 3.781897D+00
MO Center= -8.8D-01, -1.1D-10, -1.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.240887 1 Gd dyy 55 -31.240887 1 Gd dzz
105 -19.598444 1 Gd gxxyy 107 19.598444 1 Gd gxxzz
112 -19.624749 1 Gd gyyyy 116 19.624749 1 Gd gzzzz
47 -8.433853 1 Gd dyy 49 8.433853 1 Gd dzz
41 1.627451 1 Gd dyy 43 -1.627451 1 Gd dzz
Vector 143 Occ=0.000000D+00 E= 4.149323D+00
MO Center= 6.9D-01, -2.0D-07, -2.0D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 28.221559 1 Gd px 130 19.227992 2 Br px
85 -14.701701 1 Gd fxyy 87 -14.701701 1 Gd fxzz
82 -14.462518 1 Gd fxxx 127 10.334422 2 Br px
17 -9.532975 1 Gd px 169 -6.983047 2 Br fxyy
171 -6.983047 2 Br fxzz 166 -6.821660 2 Br fxxx
Vector 144 Occ=0.000000D+00 E= 4.187044D+00
MO Center= -1.2D+00, 1.7D-07, 1.7D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 30.439183 1 Gd pz 21 29.700150 1 Gd py
52 19.795492 1 Gd dxz 51 19.314878 1 Gd dxy
84 -15.617544 1 Gd fxxz 89 -15.542346 1 Gd fyyz
91 -15.542346 1 Gd fzzz 83 -15.238366 1 Gd fxxy
88 -15.164993 1 Gd fyyy 90 -15.164993 1 Gd fyzz
Vector 145 Occ=0.000000D+00 E= 4.187044D+00
MO Center= -1.2D+00, 1.9D-09, -2.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 30.439185 1 Gd py 22 -29.700152 1 Gd pz
51 19.795490 1 Gd dxy 52 -19.314875 1 Gd dxz
83 -15.617545 1 Gd fxxy 88 -15.542347 1 Gd fyyy
90 -15.542347 1 Gd fyzz 84 15.238367 1 Gd fxxz
89 15.164994 1 Gd fyyz 91 15.164994 1 Gd fzzz
Vector 146 Occ=0.000000D+00 E= 4.193065D+00
MO Center= 1.3D+00, 1.1D-07, 1.1D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 24.400132 2 Br pz 131 24.260827 2 Br py
52 -13.623498 1 Gd dxz 51 -13.545718 1 Gd dxy
129 13.042548 2 Br pz 128 12.968085 2 Br py
22 11.007669 1 Gd pz 21 10.944824 1 Gd py
168 -8.915668 2 Br fxxz 167 -8.864766 2 Br fxxy
Vector 147 Occ=0.000000D+00 E= 4.193065D+00
MO Center= 1.3D+00, 2.6D-10, -3.1D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 24.400133 2 Br py 132 -24.260828 2 Br pz
51 -13.623501 1 Gd dxy 52 13.545721 1 Gd dxz
128 13.042549 2 Br py 129 -12.968086 2 Br pz
21 11.007664 1 Gd py 22 -10.944819 1 Gd pz
167 -8.915668 2 Br fxxy 168 8.864767 2 Br fxxz
Vector 148 Occ=0.000000D+00 E= 4.290498D+00
MO Center= -3.2D-01, -8.3D-08, -8.3D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.810802 1 Gd px 82 -18.953774 1 Gd fxxx
85 -18.746553 1 Gd fxyy 87 -18.746553 1 Gd fxzz
17 -12.198677 1 Gd px 50 9.646518 1 Gd dxx
23 6.401406 1 Gd px 114 6.322619 1 Gd gyyzz
102 -5.678912 1 Gd gxxxx 122 5.112592 2 Br s
Vector 149 Occ=0.000000D+00 E= 4.372533D+00
MO Center= -1.3D-01, -6.3D-11, 7.7D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.566259 1 Gd dxy 52 -39.128064 1 Gd dxz
108 -24.839094 1 Gd gxyyy 110 -24.839092 1 Gd gxyzz
109 24.564001 1 Gd gxyyz 111 24.564002 1 Gd gxzzz
103 -24.368332 1 Gd gxxxy 104 24.098454 1 Gd gxxxz
131 13.126939 2 Br py 132 -12.981559 2 Br pz
Vector 150 Occ=0.000000D+00 E= 4.372533D+00
MO Center= -1.3D-01, -1.8D-08, -1.8D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 39.566259 1 Gd dxz 51 39.128064 1 Gd dxy
109 -24.839092 1 Gd gxyyz 111 -24.839094 1 Gd gxzzz
108 -24.564002 1 Gd gxyyy 110 -24.564001 1 Gd gxyzz
104 -24.368332 1 Gd gxxxz 103 -24.098454 1 Gd gxxxy
132 13.126939 2 Br pz 131 12.981559 2 Br py
Vector 151 Occ=0.000000D+00 E= 4.500982D+00
MO Center= 1.7D+00, 1.5D-08, 1.5D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 44.014489 2 Br px 127 23.761826 2 Br px
166 -15.363129 2 Br fxxx 169 -15.346178 2 Br fxyy
171 -15.346178 2 Br fxzz 122 12.565394 2 Br s
179 -12.439614 2 Br fxyy 181 -12.439614 2 Br fxzz
176 -11.929988 2 Br fxxx 20 -11.517175 1 Gd px
Vector 152 Occ=0.000000D+00 E= 5.200799D+00
MO Center= -5.6D-01, 3.1D-09, 3.1D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.322076 1 Gd dxx 102 -21.491375 1 Gd gxxxx
114 16.355683 1 Gd gyyzz 105 -14.067349 1 Gd gxxyy
107 -14.067349 1 Gd gxxzz 53 -11.560293 1 Gd dyy
55 -11.560293 1 Gd dzz 20 -8.317669 1 Gd px
112 8.177845 1 Gd gyyyy 116 8.177845 1 Gd gzzzz
Vector 153 Occ=0.000000D+00 E= 6.983830D+00
MO Center= -8.6D-01, -8.9D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.713634 1 Gd fyzz 79 2.634460 1 Gd fyyz
90 -1.875603 1 Gd fyzz 89 -1.820880 1 Gd fyyz
70 -1.497498 1 Gd fyzz 69 -1.453806 1 Gd fyyz
78 -0.904553 1 Gd fyyy 81 -0.878162 1 Gd fzzz
88 0.625178 1 Gd fyyy 91 0.606937 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 6.983830D+00
MO Center= -8.6D-01, -8.9D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.713634 1 Gd fyyz 80 -2.634460 1 Gd fyzz
89 -1.875603 1 Gd fyyz 90 1.820880 1 Gd fyzz
69 -1.497498 1 Gd fyyz 70 1.453806 1 Gd fyzz
81 -0.904553 1 Gd fzzz 78 0.878162 1 Gd fyyy
91 0.625178 1 Gd fzzz 88 -0.606937 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.014606D+00
MO Center= -8.6D-01, -6.1D-10, -6.1D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.201854 1 Gd fxyz 86 -4.356367 1 Gd fxyz
66 -3.404143 1 Gd fxyz 96 1.508856 1 Gd fxyz
180 0.325701 2 Br fxyz 170 -0.142950 2 Br fxyz
106 0.128821 1 Gd gxxyz 164 -0.080720 2 Br dyz
42 0.056970 1 Gd dyz 60 0.053124 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.014608D+00
MO Center= -8.6D-01, -5.4D-10, -5.4D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.100927 1 Gd fxyy 77 -3.100927 1 Gd fxzz
85 -2.178183 1 Gd fxyy 87 2.178183 1 Gd fxzz
65 -1.702072 1 Gd fxyy 67 1.702072 1 Gd fxzz
95 0.754428 1 Gd fxyy 97 -0.754428 1 Gd fxzz
179 0.162850 2 Br fxyy 181 -0.162850 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.107100D+00
MO Center= -9.1D-01, 2.6D-09, 2.6D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.801641 1 Gd fxxy 74 2.802323 1 Gd fxxz
83 -2.026745 1 Gd fxxy 84 -2.027238 1 Gd fxxz
63 -1.511756 1 Gd fxxy 64 -1.512124 1 Gd fxxz
93 1.026350 1 Gd fxxy 94 1.026600 1 Gd fxxz
78 -0.701186 1 Gd fyyy 79 -0.701373 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.107100D+00
MO Center= -9.1D-01, 6.2D-11, 4.5D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.802323 1 Gd fxxy 74 -2.801641 1 Gd fxxz
83 -2.027238 1 Gd fxxy 84 2.026745 1 Gd fxxz
63 -1.512124 1 Gd fxxy 64 1.511756 1 Gd fxxz
93 1.026600 1 Gd fxxy 94 -1.026350 1 Gd fxxz
78 -0.701356 1 Gd fyyy 79 0.701203 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.177801D+00
MO Center= -9.3D-01, -2.0D-09, -2.0D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.446006 1 Gd fxyy 77 2.446006 1 Gd fxzz
122 2.422913 2 Br s 85 -2.128700 1 Gd fxyy
87 -2.128700 1 Gd fxzz 72 -1.629579 1 Gd fxxx
26 -1.484285 1 Gd px 65 -1.301349 1 Gd fxyy
67 -1.301349 1 Gd fxzz 136 -1.289515 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.501782D+00
MO Center= -8.7D-01, 9.4D-10, 9.4D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.165941 1 Gd dyz 106 -8.711246 1 Gd gxxyz
113 -8.718154 1 Gd gyyyz 115 -8.718154 1 Gd gyzzz
48 -7.434975 1 Gd dyz 42 5.581263 1 Gd dyz
36 -2.513775 1 Gd dyz 60 -0.928257 1 Gd dyz
164 0.139908 2 Br dyz 158 -0.099199 2 Br dyz
Vector 161 Occ=0.000000D+00 E= 7.501783D+00
MO Center= -8.7D-01, 9.1D-10, 9.1D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.583014 1 Gd dyy 55 -7.583014 1 Gd dzz
105 -4.355650 1 Gd gxxyy 107 4.355650 1 Gd gxxzz
112 -4.359105 1 Gd gyyyy 116 4.359105 1 Gd gzzzz
47 -3.717499 1 Gd dyy 49 3.717499 1 Gd dzz
41 2.790634 1 Gd dyy 43 -2.790634 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 7.806066D+00
MO Center= -8.8D-01, 1.5D-07, 1.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.910475 1 Gd s 8 -24.062241 1 Gd s
114 17.227614 1 Gd gyyzz 105 16.204406 1 Gd gxxyy
107 16.204406 1 Gd gxxzz 47 10.299862 1 Gd dyy
49 10.299862 1 Gd dzz 44 9.502987 1 Gd dxx
53 -9.127852 1 Gd dyy 55 -9.127852 1 Gd dzz
Vector 163 Occ=0.000000D+00 E= 7.837962D+00
MO Center= -8.0D-01, -9.7D-08, -9.7D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.416390 1 Gd dxy 52 18.334981 1 Gd dxz
108 -10.985312 1 Gd gxyyy 109 -10.936751 1 Gd gxyyz
110 -10.985312 1 Gd gxyzz 111 -10.936751 1 Gd gxzzz
103 -10.635495 1 Gd gxxxy 104 -10.588481 1 Gd gxxxz
45 -7.443906 1 Gd dxy 46 -7.411000 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 7.837962D+00
MO Center= -8.0D-01, 6.0D-10, 1.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.334981 1 Gd dxy 52 -18.416390 1 Gd dxz
108 -10.936751 1 Gd gxyyy 109 10.985312 1 Gd gxyyz
110 -10.936751 1 Gd gxyzz 111 10.985312 1 Gd gxzzz
103 -10.588481 1 Gd gxxxy 104 10.635495 1 Gd gxxxz
45 -7.411000 1 Gd dxy 46 7.443906 1 Gd dxz
Vector 165 Occ=0.000000D+00 E= 9.167695D+00
MO Center= 9.4D-01, 4.6D-08, 4.6D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 39.037549 2 Br s 122 34.459575 2 Br s
119 30.302339 2 Br s 121 -17.150518 2 Br s
50 -15.858343 1 Gd dxx 157 -15.342192 2 Br dyy
159 -15.342192 2 Br dzz 20 -14.820684 1 Gd px
154 -14.395846 2 Br dxx 148 -11.241772 2 Br dxx
Vector 166 Occ=0.000000D+00 E= 9.566293D+00
MO Center= -8.4D-01, -2.6D-06, -2.6D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 146.949429 1 Gd px 82 -59.110054 1 Gd fxxx
85 -58.971844 1 Gd fxyy 87 -58.971844 1 Gd fxzz
17 -52.671745 1 Gd px 23 -17.584513 1 Gd px
120 10.918425 2 Br s 119 8.537632 2 Br s
122 8.125587 2 Br s 50 6.337619 1 Gd dxx
Vector 167 Occ=0.000000D+00 E= 9.567213D+00
MO Center= -8.6D-01, 2.2D-06, 2.7D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 120.455509 1 Gd pz 21 96.706918 1 Gd py
84 -48.556813 1 Gd fxxz 89 -48.584211 1 Gd fyyz
91 -48.584213 1 Gd fzzz 19 -43.254233 1 Gd pz
83 -38.983520 1 Gd fxxy 88 -39.005518 1 Gd fyyy
90 -39.005516 1 Gd fyzz 18 -34.726379 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.567213D+00
MO Center= -8.6D-01, 3.0D-07, -2.4D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 120.455509 1 Gd py 22 -96.706919 1 Gd pz
83 -48.556813 1 Gd fxxy 88 -48.584213 1 Gd fyyy
90 -48.584211 1 Gd fyzz 18 -43.254233 1 Gd py
84 38.983520 1 Gd fxxz 89 39.005517 1 Gd fyyz
91 39.005518 1 Gd fzzz 19 34.726379 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 1.014895D+01
MO Center= -3.5D-02, 3.5D-08, 3.5D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 49.430690 1 Gd px 50 -35.691911 1 Gd dxx
120 -25.104904 2 Br s 85 -22.013268 1 Gd fxyy
87 -22.013268 1 Gd fxzz 82 -21.097339 1 Gd fxxx
119 -19.858237 2 Br s 102 19.481721 1 Gd gxxxx
17 -18.723194 1 Gd px 105 15.184102 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.758934D+01
MO Center= -8.8D-01, 5.6D-08, 5.6D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.733610 1 Gd s 5 -26.927920 1 Gd s
8 -21.340147 1 Gd s 38 -13.315736 1 Gd dxx
41 -13.035533 1 Gd dyy 43 -13.035533 1 Gd dzz
105 12.662332 1 Gd gxxyy 107 12.662332 1 Gd gxxzz
44 11.051598 1 Gd dxx 114 11.106728 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.905011D+01
MO Center= -8.6D-01, -5.6D-08, -6.0D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 60.880035 1 Gd pz 21 56.804199 1 Gd py
84 -26.375433 1 Gd fxxz 89 -26.387364 1 Gd fyyz
91 -26.387365 1 Gd fzzz 83 -24.609633 1 Gd fxxy
88 -24.620766 1 Gd fyyy 90 -24.620766 1 Gd fyzz
74 -12.707479 1 Gd fxxz 79 -12.701547 1 Gd fyyz
Vector 172 Occ=0.000000D+00 E= 1.905011D+01
MO Center= -8.6D-01, -2.0D-09, 1.9D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 60.880035 1 Gd py 22 -56.804199 1 Gd pz
83 -26.375433 1 Gd fxxy 88 -26.387365 1 Gd fyyy
90 -26.387364 1 Gd fyzz 84 24.609633 1 Gd fxxz
89 24.620766 1 Gd fyyz 91 24.620766 1 Gd fzzz
73 -12.707479 1 Gd fxxy 78 -12.701547 1 Gd fyyy
Vector 173 Occ=0.000000D+00 E= 1.909596D+01
MO Center= -8.4D-01, -1.0D-09, -1.0D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 85.057303 1 Gd px 82 -36.931118 1 Gd fxxx
85 -36.983675 1 Gd fxyy 87 -36.983675 1 Gd fxzz
72 -17.440985 1 Gd fxxx 75 -17.413239 1 Gd fxyy
77 -17.413239 1 Gd fxzz 14 7.060560 1 Gd px
23 -6.188445 1 Gd px 50 -2.213153 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.726607D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.110214 1 Gd s 32 -35.701138 1 Gd dxx
35 -35.735623 1 Gd dyy 37 -35.735623 1 Gd dzz
4 -33.644100 1 Gd s 3 20.537122 1 Gd s
38 -19.857426 1 Gd dxx 41 -19.708624 1 Gd dyy
43 -19.708624 1 Gd dzz 8 -17.999545 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.314646D+01
MO Center= -8.6D-01, 5.0D-09, 5.0D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.590122 1 Gd py 19 29.663797 1 Gd pz
73 -12.012130 1 Gd fxxy 74 -12.042038 1 Gd fxxz
78 -12.007853 1 Gd fyyy 79 -12.037751 1 Gd fyyz
80 -12.007853 1 Gd fyzz 81 -12.037751 1 Gd fzzz
21 -11.448519 1 Gd py 22 -11.477024 1 Gd pz
Vector 176 Occ=0.000000D+00 E= 5.314646D+01
MO Center= -8.6D-01, 2.6D-12, -2.2D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.663797 1 Gd py 19 -29.590122 1 Gd pz
73 -12.042038 1 Gd fxxy 74 12.012130 1 Gd fxxz
78 -12.037751 1 Gd fyyy 79 12.007853 1 Gd fyyz
80 -12.037751 1 Gd fyzz 81 12.007853 1 Gd fzzz
21 -11.477024 1 Gd py 22 11.448519 1 Gd pz
Vector 177 Occ=0.000000D+00 E= 5.325358D+01
MO Center= -8.6D-01, -4.2D-12, -4.1D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.479853 1 Gd px 72 -17.127048 1 Gd fxxx
75 -17.111051 1 Gd fxyy 77 -17.111051 1 Gd fxzz
20 -14.775598 1 Gd px 23 10.307619 1 Gd px
62 -6.756696 1 Gd fxxx 65 -6.760907 1 Gd fxyy
67 -6.760907 1 Gd fxzz 92 -3.757366 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.754786D+01
MO Center= 1.7D+00, -7.0D-12, -7.0D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.792897 2 Br s 142 -15.988087 2 Br dxx
145 -15.985269 2 Br dyy 147 -15.985269 2 Br dzz
118 15.377972 2 Br s 121 13.328480 2 Br s
120 5.489385 2 Br s 148 -4.080324 2 Br dxx
151 -4.098187 2 Br dyy 153 -4.098187 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.087069D+02
MO Center= -8.6D-01, -3.8D-10, -3.7D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.834741 1 Gd s 4 -49.901331 1 Gd s
32 -38.204389 1 Gd dxx 35 -38.223498 1 Gd dyy
37 -38.223498 1 Gd dzz 3 37.591330 1 Gd s
2 -18.616409 1 Gd s 5 15.700660 1 Gd s
38 -15.474528 1 Gd dxx 41 -15.389908 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.277689D+02
MO Center= -8.6D-01, -2.3D-13, 2.4D-13, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.770652 1 Gd py 22 -37.292111 1 Gd pz
18 -28.454718 1 Gd py 19 28.094207 1 Gd pz
15 19.228635 1 Gd py 16 -18.985015 1 Gd pz
63 15.731550 1 Gd fxxy 68 15.731857 1 Gd fyyy
70 15.731857 1 Gd fyzz 64 -15.532237 1 Gd fxxz
Vector 181 Occ=0.000000D+00 E= 1.277689D+02
MO Center= -8.6D-01, -7.0D-11, -7.1D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 37.770652 1 Gd pz 21 37.292111 1 Gd py
19 -28.454718 1 Gd pz 18 -28.094207 1 Gd py
16 19.228635 1 Gd pz 15 18.985015 1 Gd py
64 15.731550 1 Gd fxxz 69 15.731857 1 Gd fyyz
71 15.731857 1 Gd fzzz 63 15.532237 1 Gd fxxy
Vector 182 Occ=0.000000D+00 E= 1.277952D+02
MO Center= -8.6D-01, 4.1D-12, 4.1D-12, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.675739 1 Gd px 17 -39.906399 1 Gd px
14 27.018546 1 Gd px 62 22.120106 1 Gd fxxx
65 22.120981 1 Gd fxyy 67 22.120981 1 Gd fxzz
82 -17.921006 1 Gd fxxx 85 -17.913986 1 Gd fxyy
87 -17.913986 1 Gd fxzz 23 -11.988081 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.566380D+02
MO Center= -8.6D-01, -5.1D-11, -5.1D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 59.968937 1 Gd s 3 33.681642 1 Gd s
4 -32.508406 1 Gd s 32 -20.532908 1 Gd dxx
35 -20.540854 1 Gd dyy 37 -20.540854 1 Gd dzz
2 -18.226352 1 Gd s 5 12.760401 1 Gd s
38 -7.338739 1 Gd dxx 41 -7.303110 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.635088D+02
MO Center= -8.6D-01, -2.6D-12, -2.6D-12, r^2= 1.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.037389 1 Gd s 3 27.935960 1 Gd s
4 -21.455341 1 Gd s 2 -18.314662 1 Gd s
32 -12.162078 1 Gd dxx 35 -12.165848 1 Gd dyy
37 -12.165848 1 Gd dzz 5 9.072891 1 Gd s
7 -4.044367 1 Gd s 38 -3.961684 1 Gd dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811972D+02
MO Center= 1.7D+00, 4.8D-15, 4.8D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.198341D+01
MO Center= 1.7D+00, 9.1D-12, 9.1D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969411 2 Br s 119 -0.059562 2 Br s
122 -0.053930 2 Br s 142 0.030769 2 Br dxx
145 0.030781 2 Br dyy 147 0.030781 2 Br dzz
120 -0.030574 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.589634D+01
MO Center= 1.7D+00, -4.9D-12, -4.9D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000400 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.589610D+01
MO Center= 1.7D+00, 1.9D-13, 2.2D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.709076 2 Br py 126 -0.705368 2 Br pz
Vector 5 Occ=1.000000D+00 E=-5.589610D+01
MO Center= 1.7D+00, -4.9D-12, -4.9D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.709076 2 Br pz 125 0.705368 2 Br py
Vector 6 Occ=1.000000D+00 E=-1.383005D+01
MO Center= -8.6D-01, -1.8D-09, -1.8D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.046181 1 Gd s 5 -0.984604 1 Gd s
3 -0.599235 1 Gd s 6 -0.371243 1 Gd s
2 0.163721 1 Gd s 1 -0.028071 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.630268D+00
MO Center= -8.6D-01, 1.9D-09, 1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.499475 1 Gd py 16 0.499210 1 Gd pz
12 0.193906 1 Gd py 13 0.193803 1 Gd pz
18 -0.077739 1 Gd py 19 -0.077698 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.630268D+00
MO Center= -8.6D-01, -1.2D-10, -1.2D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.499210 1 Gd py 16 -0.499475 1 Gd pz
12 0.193803 1 Gd py 13 -0.193906 1 Gd pz
18 -0.077698 1 Gd py 19 0.077739 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.625533D+00
MO Center= -8.6D-01, -1.1D-10, -1.1D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.706169 1 Gd px 11 0.274126 1 Gd px
17 -0.110122 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.569381D+00
MO Center= 1.7D+00, -7.4D-12, -7.4D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940059 2 Br s 121 0.065570 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.438757D+00
MO Center= 1.7D+00, -3.4D-12, -3.4D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016170 2 Br px 130 0.082301 2 Br px
133 0.031971 2 Br px 169 -0.029744 2 Br fxyy
171 -0.029744 2 Br fxzz 166 -0.029207 2 Br fxxx
179 -0.025170 2 Br fxyy 181 -0.025170 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.437721D+00
MO Center= 1.7D+00, 2.2D-11, 2.2D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.710742 2 Br py 129 0.710614 2 Br pz
131 0.043877 2 Br py 132 0.043869 2 Br pz
134 0.026959 2 Br py 135 0.026954 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.437721D+00
MO Center= 1.7D+00, -1.6D-12, -1.6D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.710614 2 Br py 129 -0.710742 2 Br pz
131 0.043869 2 Br py 132 -0.043877 2 Br pz
134 0.026954 2 Br py 135 -0.026959 2 Br pz
Vector 14 Occ=1.000000D+00 E=-5.136574D+00
MO Center= -8.6D-01, 9.1D-12, 9.0D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.241778 1 Gd dyz 42 0.528196 1 Gd dyz
48 0.135857 1 Gd dyz
Vector 15 Occ=1.000000D+00 E=-5.136574D+00
MO Center= -8.6D-01, 1.0D-11, 1.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.620889 1 Gd dyy 37 -0.620889 1 Gd dzz
41 0.264098 1 Gd dyy 43 -0.264098 1 Gd dzz
47 0.067928 1 Gd dyy 49 -0.067928 1 Gd dzz
Vector 16 Occ=1.000000D+00 E=-5.133101D+00
MO Center= -8.6D-01, -3.2D-12, -3.3D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.878383 1 Gd dxy 34 0.877891 1 Gd dxz
39 0.373822 1 Gd dxy 40 0.373613 1 Gd dxz
45 0.095126 1 Gd dxy 46 0.095073 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.133101D+00
MO Center= -8.6D-01, -7.3D-11, -7.3D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.877891 1 Gd dxy 34 -0.878383 1 Gd dxz
39 0.373613 1 Gd dxy 40 -0.373822 1 Gd dxz
45 0.095073 1 Gd dxy 46 -0.095126 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.131591D+00
MO Center= -8.6D-01, -3.6D-11, -3.6D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.717254 1 Gd dxx 35 -0.358421 1 Gd dyy
37 -0.358421 1 Gd dzz 38 0.305351 1 Gd dxx
41 -0.152589 1 Gd dyy 43 -0.152589 1 Gd dzz
44 0.076582 1 Gd dxx 47 -0.038438 1 Gd dyy
49 -0.038438 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.642944D+00
MO Center= 1.7D+00, -1.7D-11, -1.7D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965928 2 Br dxx 145 -0.483100 2 Br dyy
147 -0.483100 2 Br dzz 148 0.084469 2 Br dxx
151 -0.042978 2 Br dyy 153 -0.042978 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.642457D+00
MO Center= 1.7D+00, 3.0D-10, 3.0D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.184764 2 Br dxy 144 1.181885 2 Br dxz
149 0.103791 2 Br dxy 150 0.103538 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.642457D+00
MO Center= 1.7D+00, -1.0D-12, -2.6D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.181885 2 Br dxy 144 -1.184764 2 Br dxz
149 0.103538 2 Br dxy 150 -0.103791 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.641600D+00
MO Center= 1.7D+00, -3.0D-12, -3.0D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673781 2 Br dyz 152 0.145993 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.641600D+00
MO Center= 1.7D+00, -3.3D-12, -3.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836891 2 Br dyy 147 -0.836891 2 Br dzz
151 0.072996 2 Br dyy 153 -0.072996 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-1.927984D+00
MO Center= -8.6D-01, 1.1D-08, 1.1D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.710224 1 Gd s 4 -0.568387 1 Gd s
8 -0.557005 1 Gd s 6 0.294835 1 Gd s
3 0.279633 1 Gd s 44 -0.164261 1 Gd dxx
47 -0.163129 1 Gd dyy 49 -0.163129 1 Gd dzz
7 -0.131335 1 Gd s 38 -0.091232 1 Gd dxx
Vector 25 Occ=1.000000D+00 E=-1.102315D+00
MO Center= -7.9D-01, -7.1D-10, -7.1D-10, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.822517 1 Gd px 14 0.447178 1 Gd px
23 0.365247 1 Gd px 17 0.238171 1 Gd px
11 0.131622 1 Gd px 82 -0.114435 1 Gd fxxx
85 -0.108117 1 Gd fxyy 87 -0.108117 1 Gd fxzz
120 0.080506 2 Br s 122 0.064772 2 Br s
Vector 26 Occ=1.000000D+00 E=-1.099564D+00
MO Center= -8.7D-01, -1.5D-08, -1.5D-08, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.580877 1 Gd py 22 0.579525 1 Gd pz
15 0.325304 1 Gd py 16 0.324547 1 Gd pz
24 0.252239 1 Gd py 25 0.251651 1 Gd pz
18 0.181480 1 Gd py 19 0.181058 1 Gd pz
12 0.095754 1 Gd py 13 0.095532 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.099564D+00
MO Center= -8.7D-01, 8.6D-11, 5.2D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.579525 1 Gd py 22 -0.580877 1 Gd pz
15 0.324547 1 Gd py 16 -0.325304 1 Gd pz
24 0.251651 1 Gd py 25 -0.252239 1 Gd pz
18 0.181058 1 Gd py 19 -0.181480 1 Gd pz
12 0.095532 1 Gd py 13 -0.095754 1 Gd pz
Vector 28 Occ=1.000000D+00 E=-8.446850D-01
MO Center= 1.5D+00, 3.5D-10, 3.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.618454 2 Br s 122 0.463141 2 Br s
121 0.242533 2 Br s 20 -0.180426 1 Gd px
50 0.104431 1 Gd dxx 14 -0.096492 1 Gd px
123 0.092308 2 Br s 23 -0.072078 1 Gd px
8 -0.070302 1 Gd s 157 -0.057628 2 Br dyy
Vector 29 Occ=1.000000D+00 E=-4.557769D-01
MO Center= 1.4D+00, 8.3D-10, 8.2D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.412359 1 Gd dxx 130 -0.365224 2 Br px
133 -0.333028 2 Br px 8 -0.269510 1 Gd s
136 -0.159635 2 Br px 105 -0.126611 1 Gd gxxyy
107 -0.126611 1 Gd gxxzz 56 0.119250 1 Gd dxx
5 0.112896 1 Gd s 102 -0.112358 1 Gd gxxxx
Vector 30 Occ=1.000000D+00 E=-4.353213D-01
MO Center= 1.5D+00, 4.3D-10, 4.3D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.280222 2 Br py 132 0.279473 2 Br pz
51 0.255107 1 Gd dxy 52 0.254425 1 Gd dxz
134 0.235125 2 Br py 135 0.234497 2 Br pz
137 0.169938 2 Br py 138 0.169484 2 Br pz
108 -0.083385 1 Gd gxyyy 109 -0.083162 1 Gd gxyyz
Vector 31 Occ=1.000000D+00 E=-4.353213D-01
MO Center= 1.5D+00, 3.5D-10, 3.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -0.279473 2 Br py 132 0.280222 2 Br pz
51 -0.254425 1 Gd dxy 52 0.255107 1 Gd dxz
134 -0.234497 2 Br py 135 0.235125 2 Br pz
137 -0.169484 2 Br py 138 0.169938 2 Br pz
108 0.083162 1 Gd gxyyy 109 -0.083385 1 Gd gxyyz
Vector 32 Occ=0.000000D+00 E=-3.063462D-01
MO Center= -8.6D-01, 2.4D-10, 2.4D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.054433 1 Gd fyzz 69 1.038139 1 Gd fyyz
80 0.545426 1 Gd fyzz 79 0.536997 1 Gd fyyz
90 0.435618 1 Gd fyzz 89 0.428886 1 Gd fyyz
68 -0.351487 1 Gd fyyy 71 -0.346055 1 Gd fzzz
100 0.248587 1 Gd fyzz 99 0.244745 1 Gd fyyz
Vector 33 Occ=0.000000D+00 E=-3.063462D-01
MO Center= -8.6D-01, 3.2D-10, 3.2D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.054433 1 Gd fyyz 70 -1.038139 1 Gd fyzz
79 0.545426 1 Gd fyyz 80 -0.536997 1 Gd fyzz
89 0.435618 1 Gd fyyz 90 -0.428886 1 Gd fyzz
71 -0.351487 1 Gd fzzz 68 0.346056 1 Gd fyyy
99 0.248587 1 Gd fyyz 100 -0.244745 1 Gd fyzz
Vector 34 Occ=0.000000D+00 E=-3.038098D-01
MO Center= -8.7D-01, 1.8D-10, 1.7D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.411779 1 Gd fxyz 76 1.247059 1 Gd fxyz
86 0.996032 1 Gd fxyz 96 0.571395 1 Gd fxyz
54 -0.050302 1 Gd dyz 164 0.037079 2 Br dyz
180 -0.035105 2 Br fxyz 60 -0.031346 1 Gd dyz
Vector 35 Occ=0.000000D+00 E=-3.038092D-01
MO Center= -8.7D-01, -1.7D-10, -1.7D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.205889 1 Gd fxyy 67 -1.205889 1 Gd fxzz
75 0.623530 1 Gd fxyy 77 -0.623530 1 Gd fxzz
85 0.498016 1 Gd fxyy 87 -0.498016 1 Gd fxzz
95 0.285698 1 Gd fxyy 97 -0.285698 1 Gd fxzz
53 -0.025153 1 Gd dyy 55 0.025153 1 Gd dzz
Vector 36 Occ=0.000000D+00 E=-3.014256D-01
MO Center= -8.8D-01, 2.5D-08, 2.5D-08, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.892248 1 Gd fxyy 67 0.892248 1 Gd fxzz
62 -0.595072 1 Gd fxxx 75 0.459345 1 Gd fxyy
77 0.459345 1 Gd fxzz 85 0.378032 1 Gd fxyy
87 0.378032 1 Gd fxzz 72 -0.306086 1 Gd fxxx
8 -0.249281 1 Gd s 122 -0.246351 2 Br s
Vector 37 Occ=0.000000D+00 E=-3.010921D-01
MO Center= -8.8D-01, -9.5D-09, -9.5D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.072993 1 Gd fxxy 64 1.071818 1 Gd fxxz
73 0.553971 1 Gd fxxy 74 0.553364 1 Gd fxxz
83 0.452008 1 Gd fxxy 84 0.451513 1 Gd fxxz
68 -0.268269 1 Gd fyyy 69 -0.268010 1 Gd fyyz
70 -0.268304 1 Gd fyzz 71 -0.267975 1 Gd fzzz
Vector 38 Occ=0.000000D+00 E=-3.010921D-01
MO Center= -8.8D-01, 3.6D-09, 3.6D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.071818 1 Gd fxxy 64 -1.072993 1 Gd fxxz
73 0.553364 1 Gd fxxy 74 -0.553971 1 Gd fxxz
83 0.451513 1 Gd fxxy 84 -0.452008 1 Gd fxxz
68 -0.267975 1 Gd fyyy 69 0.268304 1 Gd fyyz
70 -0.268011 1 Gd fyzz 71 0.268269 1 Gd fzzz
Vector 39 Occ=0.000000D+00 E=-2.844566D-01
MO Center= -1.1D+00, 1.3D-08, 1.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.657005 1 Gd s 9 -0.602203 1 Gd s
53 -0.492057 1 Gd dyy 55 -0.492057 1 Gd dzz
114 0.316535 1 Gd gyyzz 5 -0.238027 1 Gd s
65 0.237124 1 Gd fxyy 67 0.237124 1 Gd fxzz
26 0.216443 1 Gd px 56 0.176064 1 Gd dxx
Vector 40 Occ=0.000000D+00 E=-2.503350D-01
MO Center= -8.4D-01, -1.8D-10, -1.7D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.727756 1 Gd dyz 60 0.801162 1 Gd dyz
113 -0.500486 1 Gd gyyyz 115 -0.500486 1 Gd gyzzz
106 -0.497979 1 Gd gxxyz 36 -0.353626 1 Gd dyz
48 0.115173 1 Gd dyz 66 0.069407 1 Gd fxyz
164 0.053373 2 Br dyz 180 -0.039051 2 Br fxyz
Vector 41 Occ=0.000000D+00 E=-2.503348D-01
MO Center= -8.4D-01, -3.5D-10, -3.5D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.863881 1 Gd dyy 55 -0.863881 1 Gd dzz
59 0.400580 1 Gd dyy 61 -0.400580 1 Gd dzz
112 -0.250244 1 Gd gyyyy 116 0.250244 1 Gd gzzzz
105 -0.248991 1 Gd gxxyy 107 0.248991 1 Gd gxxzz
35 -0.176813 1 Gd dyy 37 0.176813 1 Gd dzz
Vector 42 Occ=0.000000D+00 E=-2.413852D-01
MO Center= -8.2D-01, 1.5D-08, 1.5D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.169136 1 Gd dxy 52 1.165522 1 Gd dxz
57 0.574845 1 Gd dxy 58 0.573068 1 Gd dxz
103 -0.336730 1 Gd gxxxy 108 -0.337521 1 Gd gxyyy
110 -0.337521 1 Gd gxyzz 104 -0.335689 1 Gd gxxxz
109 -0.336478 1 Gd gxyyz 111 -0.336478 1 Gd gxzzz
Vector 43 Occ=0.000000D+00 E=-2.413852D-01
MO Center= -8.2D-01, 4.6D-09, 4.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.165522 1 Gd dxy 52 -1.169136 1 Gd dxz
57 0.573068 1 Gd dxy 58 -0.574845 1 Gd dxz
109 0.337521 1 Gd gxyyz 111 0.337521 1 Gd gxzzz
103 -0.335689 1 Gd gxxxy 104 0.336730 1 Gd gxxxz
108 -0.336478 1 Gd gxyyy 110 -0.336478 1 Gd gxyzz
Vector 44 Occ=0.000000D+00 E=-2.227250D-01
MO Center= -1.6D+00, 4.4D-09, 4.4D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.765592 1 Gd dxx 56 0.521970 1 Gd dxx
123 0.403581 2 Br s 29 -0.338907 1 Gd px
20 0.334673 1 Gd px 26 -0.269415 1 Gd px
136 0.264427 2 Br px 102 -0.203539 1 Gd gxxxx
53 -0.199847 1 Gd dyy 55 -0.199847 1 Gd dzz
Vector 45 Occ=0.000000D+00 E=-1.628394D-01
MO Center= -7.5D-01, -5.4D-08, -5.4D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.426062 1 Gd py 28 0.424574 1 Gd pz
30 0.393902 1 Gd py 31 0.392526 1 Gd pz
21 -0.229449 1 Gd py 22 -0.228648 1 Gd pz
51 0.225274 1 Gd dxy 52 0.224487 1 Gd dxz
24 -0.114475 1 Gd py 25 -0.114075 1 Gd pz
Vector 46 Occ=0.000000D+00 E=-1.628394D-01
MO Center= -7.5D-01, -4.4D-09, -4.6D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.424574 1 Gd py 28 -0.426062 1 Gd pz
30 0.392526 1 Gd py 31 -0.393902 1 Gd pz
21 -0.228648 1 Gd py 22 0.229449 1 Gd pz
51 0.224487 1 Gd dxy 52 -0.225274 1 Gd dxz
24 -0.114075 1 Gd py 25 0.114475 1 Gd pz
Vector 47 Occ=0.000000D+00 E=-1.156556D-01
MO Center= 1.3D+00, -1.1D-09, -1.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.983612 1 Gd s 9 -0.873968 1 Gd s
29 0.776662 1 Gd px 122 -0.670072 2 Br s
50 0.616595 1 Gd dxx 56 0.551182 1 Gd dxx
26 0.341068 1 Gd px 139 0.297305 2 Br px
120 -0.224394 2 Br s 102 -0.164342 1 Gd gxxxx
Vector 48 Occ=0.000000D+00 E=-7.877687D-02
MO Center= -2.3D+00, 9.3D-08, 9.3D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.042434 1 Gd s 10 -2.584674 1 Gd s
53 -1.741210 1 Gd dyy 55 -1.741210 1 Gd dzz
59 -1.575435 1 Gd dyy 61 -1.575435 1 Gd dzz
50 -1.485760 1 Gd dxx 56 -1.432919 1 Gd dxx
114 0.906667 1 Gd gyyzz 105 0.828171 1 Gd gxxyy
Vector 49 Occ=0.000000D+00 E=-5.747894D-02
MO Center= 2.1D+00, -2.0D-08, -2.0D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.053033 2 Br py 141 1.049397 2 Br pz
137 -0.415923 2 Br py 138 -0.414487 2 Br pz
131 -0.393479 2 Br py 132 -0.392121 2 Br pz
27 -0.278024 1 Gd py 28 -0.277064 1 Gd pz
30 -0.233698 1 Gd py 31 -0.232891 1 Gd pz
Vector 50 Occ=0.000000D+00 E=-5.747894D-02
MO Center= 2.1D+00, 1.0D-09, 9.2D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.049397 2 Br py 141 -1.053033 2 Br pz
137 -0.414487 2 Br py 138 0.415923 2 Br pz
131 -0.392121 2 Br py 132 0.393479 2 Br pz
27 -0.277064 1 Gd py 28 0.278024 1 Gd pz
30 -0.232891 1 Gd py 31 0.233698 1 Gd pz
Vector 51 Occ=0.000000D+00 E=-4.158720D-02
MO Center= 1.4D+00, -9.9D-09, -9.8D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.294218 2 Br s 29 -1.600574 1 Gd px
10 -1.505223 1 Gd s 139 0.828253 2 Br px
9 0.768262 1 Gd s 160 -0.639610 2 Br dxx
130 -0.567526 2 Br px 26 0.457147 1 Gd px
163 -0.429212 2 Br dyy 165 -0.429212 2 Br dzz
Vector 52 Occ=0.000000D+00 E=-2.759379D-02
MO Center= 1.3D+00, -3.0D-08, -3.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.399172 2 Br s 10 -3.330343 1 Gd s
139 -2.426684 2 Br px 29 -2.333285 1 Gd px
9 -2.277901 1 Gd s 160 -1.203492 2 Br dxx
122 -1.082530 2 Br s 163 -0.995265 2 Br dyy
165 -0.995265 2 Br dzz 56 0.752488 1 Gd dxx
Vector 53 Occ=0.000000D+00 E=-1.522703D-02
MO Center= -1.4D+00, -1.6D-08, -1.6D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.326391 1 Gd py 31 1.322490 1 Gd pz
27 -1.148182 1 Gd py 28 -1.144804 1 Gd pz
140 -0.586737 2 Br py 141 -0.585011 2 Br pz
83 0.247862 1 Gd fxxy 84 0.247133 1 Gd fxxz
51 0.242242 1 Gd dxy 52 0.241529 1 Gd dxz
Vector 54 Occ=0.000000D+00 E=-1.522703D-02
MO Center= -1.4D+00, 2.8D-10, 3.2D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.322490 1 Gd py 31 -1.326391 1 Gd pz
27 -1.144804 1 Gd py 28 1.148182 1 Gd pz
140 -0.585011 2 Br py 141 0.586737 2 Br pz
83 0.247133 1 Gd fxxy 84 -0.247862 1 Gd fxxz
51 0.241529 1 Gd dxy 52 -0.242242 1 Gd dxz
Vector 55 Occ=0.000000D+00 E= 1.598714D-03
MO Center= 1.5D+00, -2.4D-10, -2.3D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.777096 2 Br dyy 165 -0.777096 2 Br dzz
53 -0.486795 1 Gd dyy 55 0.486795 1 Gd dzz
105 0.202728 1 Gd gxxyy 107 -0.202728 1 Gd gxxzz
112 0.183078 1 Gd gyyyy 116 -0.183078 1 Gd gzzzz
151 0.107410 2 Br dyy 153 -0.107410 2 Br dzz
Vector 56 Occ=0.000000D+00 E= 1.598722D-03
MO Center= 1.5D+00, -2.3D-10, -2.3D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.554191 2 Br dyz 54 -0.973592 1 Gd dyz
106 0.405458 1 Gd gxxyz 113 0.366157 1 Gd gyyyz
115 0.366157 1 Gd gyzzz 152 0.214819 2 Br dyz
66 -0.194554 1 Gd fxyz 96 0.187368 1 Gd fxyz
146 -0.184555 2 Br dyz 180 -0.172462 2 Br fxyz
Vector 57 Occ=0.000000D+00 E= 2.069265D-02
MO Center= -1.8D-01, 1.2D-08, 1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.686771 1 Gd s 26 -2.858296 1 Gd px
50 -1.888633 1 Gd dxx 56 -1.727698 1 Gd dxx
136 -1.693674 2 Br px 122 1.573904 2 Br s
59 -1.268944 1 Gd dyy 61 -1.268944 1 Gd dzz
29 1.253894 1 Gd px 53 -1.131793 1 Gd dyy
Vector 58 Occ=0.000000D+00 E= 8.681066D-02
MO Center= 1.3D+00, -3.9D-07, -3.9D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.474151 2 Br dxy 162 1.469686 2 Br dxz
51 0.987187 1 Gd dxy 52 0.984198 1 Gd dxz
27 0.914512 1 Gd py 28 0.911743 1 Gd pz
103 -0.347468 1 Gd gxxxy 57 0.345278 1 Gd dxy
104 -0.346415 1 Gd gxxxz 58 0.344232 1 Gd dxz
Vector 59 Occ=0.000000D+00 E= 8.681066D-02
MO Center= 1.3D+00, 5.9D-10, -9.2D-10, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.469686 2 Br dxy 162 -1.474151 2 Br dxz
51 0.984198 1 Gd dxy 52 -0.987187 1 Gd dxz
27 0.911743 1 Gd py 28 -0.914512 1 Gd pz
103 -0.346415 1 Gd gxxxy 104 0.347468 1 Gd gxxxz
57 0.344232 1 Gd dxy 58 -0.345278 1 Gd dxz
Vector 60 Occ=0.000000D+00 E= 9.063925D-02
MO Center= -1.2D+00, 3.5D-07, 3.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 35.644005 1 Gd s 53 -11.000062 1 Gd dyy
55 -11.000062 1 Gd dzz 50 -10.480432 1 Gd dxx
59 -8.932344 1 Gd dyy 61 -8.932344 1 Gd dzz
56 -8.666237 1 Gd dxx 8 7.355393 1 Gd s
114 5.924397 1 Gd gyyzz 105 5.733160 1 Gd gxxyy
Vector 61 Occ=0.000000D+00 E= 1.261671D-01
MO Center= 2.5D+00, 8.5D-11, 5.8D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.043501 2 Br s 26 -4.911887 1 Gd px
9 -4.662807 1 Gd s 139 -2.952934 2 Br px
56 -2.631905 1 Gd dxx 160 2.087059 2 Br dxx
136 -1.768388 2 Br px 10 -1.551747 1 Gd s
130 1.134380 2 Br px 176 -0.955078 2 Br fxxx
Vector 62 Occ=0.000000D+00 E= 1.525611D-01
MO Center= -8.5D-01, 3.0D-09, 3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.076826 1 Gd dyz 60 -2.073477 1 Gd dyz
113 -1.638257 1 Gd gyyyz 115 -1.638257 1 Gd gyzzz
106 -1.618596 1 Gd gxxyz 164 0.485805 2 Br dyz
48 -0.478093 1 Gd dyz 36 -0.372205 1 Gd dyz
96 0.189129 1 Gd fxyz 42 0.136035 1 Gd dyz
Vector 63 Occ=0.000000D+00 E= 1.525616D-01
MO Center= -8.5D-01, 3.0D-09, 3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.038415 1 Gd dyy 55 -2.038415 1 Gd dzz
59 -1.036739 1 Gd dyy 61 1.036739 1 Gd dzz
112 -0.819130 1 Gd gyyyy 116 0.819130 1 Gd gzzzz
105 -0.809299 1 Gd gxxyy 107 0.809299 1 Gd gxxzz
163 0.242902 2 Br dyy 165 -0.242902 2 Br dzz
Vector 64 Occ=0.000000D+00 E= 1.667817D-01
MO Center= 1.4D+00, -6.7D-08, -6.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.616285 2 Br py 138 2.605730 2 Br pz
131 2.015210 2 Br py 132 2.007080 2 Br pz
177 -1.550557 2 Br fxxy 178 -1.544302 2 Br fxxz
182 -1.377220 2 Br fyyy 183 -1.371664 2 Br fyyz
184 -1.377220 2 Br fyzz 185 -1.371663 2 Br fzzz
Vector 65 Occ=0.000000D+00 E= 1.667817D-01
MO Center= 1.4D+00, -9.8D-11, 5.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.605730 2 Br py 138 -2.616285 2 Br pz
131 2.007080 2 Br py 132 -2.015210 2 Br pz
177 -1.544302 2 Br fxxy 178 1.550557 2 Br fxxz
182 -1.371663 2 Br fyyy 183 1.377220 2 Br fyyz
184 -1.371664 2 Br fyzz 185 1.377220 2 Br fzzz
Vector 66 Occ=0.000000D+00 E= 1.733345D-01
MO Center= 1.1D+00, 2.9D-08, 2.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.106887 2 Br s 163 -3.650887 2 Br dyy
165 -3.650887 2 Br dzz 160 -3.578196 2 Br dxx
10 -3.020878 1 Gd s 29 -1.924918 1 Gd px
139 -1.896050 2 Br px 9 -1.676862 1 Gd s
56 1.644388 1 Gd dxx 154 -1.439045 2 Br dxx
Vector 67 Occ=0.000000D+00 E= 1.883767D-01
MO Center= -6.4D-01, 6.4D-08, 6.4D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.126024 1 Gd dxy 52 2.118339 1 Gd dxz
57 -2.123586 1 Gd dxy 58 -2.115910 1 Gd dxz
137 1.850873 2 Br py 138 1.844183 2 Br pz
161 -0.923419 2 Br dxy 162 -0.920082 2 Br dxz
103 -0.862244 1 Gd gxxxy 104 -0.859128 1 Gd gxxxz
Vector 68 Occ=0.000000D+00 E= 1.883767D-01
MO Center= -6.4D-01, -4.6D-09, -3.6D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.118339 1 Gd dxy 52 -2.126024 1 Gd dxz
57 -2.115910 1 Gd dxy 58 2.123586 1 Gd dxz
137 1.844183 2 Br py 138 -1.850873 2 Br pz
161 -0.920081 2 Br dxy 162 0.923419 2 Br dxz
103 -0.859128 1 Gd gxxxy 104 0.862244 1 Gd gxxxz
Vector 69 Occ=0.000000D+00 E= 2.176588D-01
MO Center= -4.2D-01, 5.1D-09, 5.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.885161 1 Gd s 123 -5.474447 2 Br s
50 -4.143893 1 Gd dxx 59 -2.764050 1 Gd dyy
61 -2.764050 1 Gd dzz 160 2.069963 2 Br dxx
53 -1.800225 1 Gd dyy 55 -1.800225 1 Gd dzz
29 1.628813 1 Gd px 8 1.577365 1 Gd s
Vector 70 Occ=0.000000D+00 E= 3.089290D-01
MO Center= 2.0D-02, -4.7D-08, -4.8D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.437851 2 Br px 26 11.572844 1 Gd px
56 9.234984 1 Gd dxx 122 -7.991411 2 Br s
160 -6.224650 2 Br dxx 53 4.676349 1 Gd dyy
55 4.676349 1 Gd dzz 50 4.124854 1 Gd dxx
9 -3.381662 1 Gd s 179 -3.076686 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 3.888473D-01
MO Center= 7.8D-01, 4.9D-08, 4.9D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.109218 1 Gd py 22 2.103911 1 Gd pz
161 -1.651176 2 Br dxy 162 -1.647022 2 Br dxz
93 -1.556105 1 Gd fxxy 94 -1.552189 1 Gd fxxz
24 1.334675 1 Gd py 25 1.331317 1 Gd pz
88 -1.211638 1 Gd fyyy 89 -1.208589 1 Gd fyyz
Vector 72 Occ=0.000000D+00 E= 3.888473D-01
MO Center= 7.8D-01, 7.3D-12, 1.5D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.103911 1 Gd py 22 -2.109218 1 Gd pz
161 -1.647022 2 Br dxy 162 1.651176 2 Br dxz
93 -1.552189 1 Gd fxxy 94 1.556105 1 Gd fxxz
24 1.331317 1 Gd py 25 -1.334675 1 Gd pz
88 -1.208589 1 Gd fyyy 89 1.211638 1 Gd fyyz
Vector 73 Occ=0.000000D+00 E= 4.074345D-01
MO Center= 9.5D-01, -7.2D-09, -7.2D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.780194 1 Gd s 136 6.702280 2 Br px
26 5.074543 1 Gd px 123 -4.702619 2 Br s
59 -4.517983 1 Gd dyy 61 -4.517983 1 Gd dzz
160 -4.163417 2 Br dxx 8 -3.463898 1 Gd s
20 -2.107678 1 Gd px 122 -1.939333 2 Br s
Vector 74 Occ=0.000000D+00 E= 4.104602D-01
MO Center= 1.6D+00, -1.1D-10, -1.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.082773 2 Br dyy 159 -1.082773 2 Br dzz
163 -0.965575 2 Br dyy 165 0.965575 2 Br dzz
179 -0.420318 2 Br fxyy 181 0.420318 2 Br fxzz
95 0.347280 1 Gd fxyy 97 -0.347280 1 Gd fxzz
59 0.171349 1 Gd dyy 61 -0.171349 1 Gd dzz
Vector 75 Occ=0.000000D+00 E= 4.104602D-01
MO Center= 1.6D+00, -1.1D-10, -1.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.165544 2 Br dyz 164 -1.931150 2 Br dyz
180 -0.840640 2 Br fxyz 96 0.694566 1 Gd fxyz
60 0.342698 1 Gd dyz 146 -0.322921 2 Br dyz
66 -0.182444 1 Gd fxyz 152 0.135011 2 Br dyz
86 -0.109344 1 Gd fxyz 106 0.104305 1 Gd gxxyz
Vector 76 Occ=0.000000D+00 E= 4.445661D-01
MO Center= 2.5D-01, -5.3D-10, -5.3D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.830982 1 Gd fxyz 180 -2.102652 2 Br fxyz
66 -0.802539 1 Gd fxyz 158 -0.645376 2 Br dyz
86 -0.416178 1 Gd fxyz 164 0.267994 2 Br dyz
170 0.267349 2 Br fxyz 76 -0.236641 1 Gd fxyz
146 0.135924 2 Br dyz 60 -0.124047 1 Gd dyz
Vector 77 Occ=0.000000D+00 E= 4.445662D-01
MO Center= 2.5D-01, -4.9D-10, -4.9D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.415491 1 Gd fxyy 97 -1.415491 1 Gd fxzz
179 -1.051328 2 Br fxyy 181 1.051328 2 Br fxzz
65 -0.401270 1 Gd fxyy 67 0.401270 1 Gd fxzz
157 -0.322686 2 Br dyy 159 0.322686 2 Br dzz
85 -0.208089 1 Gd fxyy 87 0.208089 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 4.638665D-01
MO Center= -9.2D-01, 8.9D-08, 8.9D-08, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 22.384588 1 Gd s 56 -9.041495 1 Gd dxx
59 -7.551350 1 Gd dyy 61 -7.551350 1 Gd dzz
53 -4.458143 1 Gd dyy 55 -4.458143 1 Gd dzz
50 -4.254830 1 Gd dxx 136 -3.396295 2 Br px
20 3.108215 1 Gd px 160 2.485370 2 Br dxx
Vector 79 Occ=0.000000D+00 E= 4.711210D-01
MO Center= -9.6D-02, -1.1D-07, -1.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.443237 1 Gd py 22 3.435663 1 Gd pz
24 2.232546 1 Gd py 25 2.227635 1 Gd pz
98 -2.038257 1 Gd fyyy 99 -2.033739 1 Gd fyyz
100 -2.038222 1 Gd fyzz 101 -2.033774 1 Gd fzzz
83 -2.019697 1 Gd fxxy 84 -2.015255 1 Gd fxxz
Vector 80 Occ=0.000000D+00 E= 4.711210D-01
MO Center= -9.6D-02, -1.2D-10, -3.7D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.435663 1 Gd py 22 -3.443237 1 Gd pz
24 2.227635 1 Gd py 25 -2.232546 1 Gd pz
98 -2.033774 1 Gd fyyy 99 2.038222 1 Gd fyyz
100 -2.033739 1 Gd fyzz 101 2.038257 1 Gd fzzz
83 -2.015255 1 Gd fxxy 84 2.019697 1 Gd fxxz
Vector 81 Occ=0.000000D+00 E= 4.815187D-01
MO Center= -6.0D-01, 3.6D-10, 3.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.641291 1 Gd fyzz 99 1.617384 1 Gd fyyz
184 0.566905 2 Br fyzz 183 0.558647 2 Br fyyz
98 -0.547056 1 Gd fyyy 101 -0.539087 1 Gd fzzz
70 -0.425429 1 Gd fyzz 69 -0.419232 1 Gd fyyz
90 -0.237133 1 Gd fyzz 89 -0.233679 1 Gd fyyz
Vector 82 Occ=0.000000D+00 E= 4.815187D-01
MO Center= -6.0D-01, 3.6D-10, 3.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.641291 1 Gd fyyz 100 -1.617384 1 Gd fyzz
183 0.566905 2 Br fyyz 184 -0.558647 2 Br fyzz
101 -0.547056 1 Gd fzzz 98 0.539087 1 Gd fyyy
69 -0.425429 1 Gd fyyz 70 0.419232 1 Gd fyzz
89 -0.237133 1 Gd fyyz 90 0.233679 1 Gd fyzz
Vector 83 Occ=0.000000D+00 E= 5.588048D-01
MO Center= 6.4D-01, 1.2D-12, 3.1D-11, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.822092 1 Gd s 20 4.109864 1 Gd px
26 3.931000 1 Gd px 123 -3.761264 2 Br s
95 -3.099649 1 Gd fxyy 97 -3.099649 1 Gd fxzz
23 2.826268 1 Gd px 130 -2.515328 2 Br px
82 -2.448672 1 Gd fxxx 85 -2.342300 1 Gd fxyy
Vector 84 Occ=0.000000D+00 E= 5.896631D-01
MO Center= 1.4D+00, -1.7D-12, -1.5D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.828776 2 Br fyyz 184 1.642534 2 Br fyzz
99 -0.620597 1 Gd fyyz 185 -0.609599 2 Br fzzz
100 -0.557396 1 Gd fyzz 182 -0.547518 2 Br fyyy
173 -0.211142 2 Br fyyz 101 0.206897 1 Gd fzzz
174 -0.189639 2 Br fyzz 98 0.185827 1 Gd fyyy
Vector 85 Occ=0.000000D+00 E= 5.896631D-01
MO Center= 1.4D+00, -9.4D-13, -9.4D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.828776 2 Br fyzz 183 -1.642534 2 Br fyyz
100 -0.620597 1 Gd fyzz 182 -0.609599 2 Br fyyy
99 0.557396 1 Gd fyyz 185 0.547518 2 Br fzzz
174 -0.211142 2 Br fyzz 98 0.206897 1 Gd fyyy
173 0.189639 2 Br fyyz 101 -0.185827 1 Gd fzzz
Vector 86 Occ=0.000000D+00 E= 5.903769D-01
MO Center= 5.8D-01, 1.3D-08, 1.3D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.411471 2 Br fxxy 178 1.406882 2 Br fxxz
131 -0.958192 2 Br py 132 -0.955077 2 Br pz
155 0.813782 2 Br dxy 156 0.811137 2 Br dxz
98 -0.740807 1 Gd fyyy 99 -0.738423 1 Gd fyyz
100 -0.740832 1 Gd fyzz 101 -0.738398 1 Gd fzzz
Vector 87 Occ=0.000000D+00 E= 5.903769D-01
MO Center= 5.8D-01, -1.7D-10, 4.9D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.406882 2 Br fxxy 178 -1.411471 2 Br fxxz
131 -0.955077 2 Br py 132 0.958192 2 Br pz
155 0.811137 2 Br dxy 156 -0.813782 2 Br dxz
98 -0.738398 1 Gd fyyy 99 0.740832 1 Gd fyyz
100 -0.738424 1 Gd fyzz 101 0.740807 1 Gd fzzz
Vector 88 Occ=0.000000D+00 E= 7.017767D-01
MO Center= 6.4D-01, 8.0D-11, 7.9D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.649195 2 Br fxyz 96 2.923086 1 Gd fxyz
66 -0.643922 1 Gd fxyz 106 -0.536657 1 Gd gxxyz
164 -0.491721 2 Br dyz 60 0.482862 1 Gd dyz
170 -0.307382 2 Br fxyz 86 -0.261788 1 Gd fxyz
54 -0.211498 1 Gd dyz 158 0.207347 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 7.017768D-01
MO Center= 6.4D-01, 7.6D-11, 7.6D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.824597 2 Br fxyy 181 -1.824597 2 Br fxzz
95 1.461544 1 Gd fxyy 97 -1.461544 1 Gd fxzz
65 -0.321961 1 Gd fxyy 67 0.321961 1 Gd fxzz
105 -0.268335 1 Gd gxxyy 107 0.268335 1 Gd gxxzz
163 -0.245860 2 Br dyy 165 0.245860 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 7.820068D-01
MO Center= 8.9D-01, 1.4D-05, 1.4D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.463666 2 Br s 122 6.720014 2 Br s
163 -4.012148 2 Br dyy 165 -4.012148 2 Br dzz
160 -3.877655 2 Br dxx 154 -3.493829 2 Br dxx
121 -3.364175 2 Br s 130 -3.018200 2 Br px
56 2.887578 1 Gd dxx 26 2.445798 1 Gd px
Vector 91 Occ=0.000000D+00 E= 7.821081D-01
MO Center= 1.7D+00, -1.4D-05, -1.4D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.302187 2 Br py 132 7.202698 2 Br pz
182 -3.964029 2 Br fyyy 184 -3.964028 2 Br fyzz
183 -3.910020 2 Br fyyz 185 -3.910021 2 Br fzzz
128 3.835392 2 Br py 129 3.783136 2 Br pz
137 3.638436 2 Br py 138 3.588864 2 Br pz
Vector 92 Occ=0.000000D+00 E= 7.821081D-01
MO Center= 1.7D+00, 8.1D-08, -8.2D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.302187 2 Br pz 131 7.202698 2 Br py
183 3.964028 2 Br fyyz 185 3.964029 2 Br fzzz
182 -3.910021 2 Br fyyy 184 -3.910020 2 Br fyzz
129 -3.835392 2 Br pz 128 3.783136 2 Br py
138 -3.638436 2 Br pz 137 3.588864 2 Br py
Vector 93 Occ=0.000000D+00 E= 8.313166D-01
MO Center= 1.2D+00, -5.4D-09, -5.6D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.508992 2 Br s 130 -7.129688 2 Br px
136 -6.463547 2 Br px 123 5.257167 2 Br s
176 4.404078 2 Br fxxx 26 -4.174959 1 Gd px
127 -3.713196 2 Br px 56 -3.382692 1 Gd dxx
179 3.338479 2 Br fxyy 181 3.338479 2 Br fxzz
Vector 94 Occ=0.000000D+00 E= 9.082094D-01
MO Center= 1.2D+00, 5.0D-10, 8.7D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.030632 2 Br px 160 -6.996829 2 Br dxx
26 6.381023 1 Gd px 179 -6.120296 2 Br fxyy
181 -6.120296 2 Br fxzz 130 5.568571 2 Br px
56 4.346210 1 Gd dxx 50 3.910036 1 Gd dxx
53 3.746255 1 Gd dyy 55 3.746255 1 Gd dzz
Vector 95 Occ=0.000000D+00 E= 9.138435D-01
MO Center= 3.7D-01, 1.1D-08, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.476813 2 Br fxxy 178 -2.469422 2 Br fxxz
93 2.304951 1 Gd fxxy 94 2.298074 1 Gd fxxz
57 1.428200 1 Gd dxy 58 1.423938 1 Gd dxz
161 1.417915 2 Br dxy 162 1.413684 2 Br dxz
131 0.850017 2 Br py 132 0.847480 2 Br pz
Vector 96 Occ=0.000000D+00 E= 9.138435D-01
MO Center= 3.7D-01, 1.5D-10, 8.4D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.469422 2 Br fxxy 178 2.476813 2 Br fxxz
93 2.298074 1 Gd fxxy 94 -2.304951 1 Gd fxxz
57 1.423938 1 Gd dxy 58 -1.428200 1 Gd dxz
161 1.413684 2 Br dxy 162 -1.417915 2 Br dxz
131 0.847480 2 Br py 132 -0.850017 2 Br pz
Vector 97 Occ=0.000000D+00 E= 1.071732D+00
MO Center= 4.8D-01, 1.1D-08, 1.1D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.441017 2 Br px 8 6.887015 1 Gd s
26 -5.583550 1 Gd px 53 -5.495320 1 Gd dyy
55 -5.495320 1 Gd dzz 123 4.836825 2 Br s
56 -4.558936 1 Gd dxx 50 -4.528908 1 Gd dxx
92 -4.481697 1 Gd fxxx 160 3.873373 2 Br dxx
Vector 98 Occ=0.000000D+00 E= 1.442521D+00
MO Center= -1.6D-01, 5.7D-08, 5.7D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.786555 1 Gd s 50 -7.121025 1 Gd dxx
9 -6.683233 1 Gd s 114 5.822078 1 Gd gyyzz
53 -5.245350 1 Gd dyy 55 -5.245350 1 Gd dzz
105 4.872738 1 Gd gxxyy 107 4.872738 1 Gd gxxzz
102 4.763156 1 Gd gxxxx 20 3.244959 1 Gd px
Vector 99 Occ=0.000000D+00 E= 1.469915D+00
MO Center= -8.6D-01, 3.0D-10, 3.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 100 Occ=0.000000D+00 E= 1.469916D+00
MO Center= -8.6D-01, 3.1D-10, 3.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.437223 1 Gd gyyzz 112 -0.739421 1 Gd gyyyy
116 -0.739421 1 Gd gzzzz 7 0.065031 1 Gd s
Vector 101 Occ=0.000000D+00 E= 1.473045D+00
MO Center= -8.2D-01, -1.5D-09, -1.5D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.416469 1 Gd gxyyz 110 -4.401320 1 Gd gxyzz
108 1.467095 1 Gd gxyyy 111 -1.472145 1 Gd gxzzz
173 -0.210495 2 Br fyyz 174 0.209773 2 Br fyzz
172 -0.069926 2 Br fyyy 175 0.070167 2 Br fzzz
Vector 102 Occ=0.000000D+00 E= 1.473045D+00
MO Center= -8.2D-01, -1.5D-09, -1.5D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.401320 1 Gd gxyyz 110 4.416469 1 Gd gxyzz
108 -1.472145 1 Gd gxyyy 111 -1.467095 1 Gd gxzzz
173 -0.209773 2 Br fyyz 174 -0.210495 2 Br fyzz
172 0.070167 2 Br fyyy 175 0.069926 2 Br fzzz
Vector 103 Occ=0.000000D+00 E= 1.511452D+00
MO Center= -5.6D-01, -4.6D-10, -4.6D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.235707 1 Gd gxxyy 107 -3.235707 1 Gd gxxzz
112 -0.543445 1 Gd gyyyy 116 0.543445 1 Gd gzzzz
179 0.299080 2 Br fxyy 181 -0.299080 2 Br fxzz
151 -0.288660 2 Br dyy 153 0.288660 2 Br dzz
169 0.270051 2 Br fxyy 171 -0.270051 2 Br fxzz
Vector 104 Occ=0.000000D+00 E= 1.511452D+00
MO Center= -5.6D-01, -4.2D-10, -4.2D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.471393 1 Gd gxxyz 113 -1.086912 1 Gd gyyyz
115 -1.086912 1 Gd gyzzz 180 0.598161 2 Br fxyz
152 -0.577320 2 Br dyz 170 0.540102 2 Br fxyz
158 0.458037 2 Br dyz 164 -0.295540 2 Br dyz
96 0.250670 1 Gd fxyz 146 0.185769 2 Br dyz
Vector 105 Occ=0.000000D+00 E= 1.531317D+00
MO Center= -1.6D-01, 9.8D-06, 9.7D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.865297 1 Gd gxxxy 104 2.855156 1 Gd gxxxz
131 2.337689 2 Br py 132 2.329415 2 Br pz
177 -2.108122 2 Br fxxy 178 -2.100660 2 Br fxxz
21 1.812323 1 Gd py 22 1.805908 1 Gd pz
24 1.813085 1 Gd py 25 1.806668 1 Gd pz
Vector 106 Occ=0.000000D+00 E= 1.531317D+00
MO Center= -1.6D-01, -5.9D-08, 5.8D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.855156 1 Gd gxxxy 104 -2.865297 1 Gd gxxxz
131 2.329415 2 Br py 132 -2.337689 2 Br pz
177 -2.100660 2 Br fxxy 178 2.108122 2 Br fxxz
21 1.805908 1 Gd py 22 -1.812323 1 Gd pz
24 1.806668 1 Gd py 25 -1.813085 1 Gd pz
Vector 107 Occ=0.000000D+00 E= 1.531356D+00
MO Center= -7.9D-01, -9.7D-06, -9.7D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.296500 1 Gd s 9 -10.421233 1 Gd s
105 8.713783 1 Gd gxxyy 107 8.713783 1 Gd gxxzz
53 -7.586177 1 Gd dyy 55 -7.586177 1 Gd dzz
114 7.307190 1 Gd gyyzz 122 6.426416 2 Br s
50 -5.970860 1 Gd dxx 59 3.660070 1 Gd dyy
Vector 108 Occ=0.000000D+00 E= 1.643269D+00
MO Center= -3.5D-01, 1.0D-07, 1.0D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.372944 1 Gd px 122 10.106332 2 Br s
20 8.645206 1 Gd px 85 -6.608377 1 Gd fxyy
87 -6.608377 1 Gd fxzz 82 -6.539941 1 Gd fxxx
92 -5.628959 1 Gd fxxx 95 -5.237731 1 Gd fxyy
97 -5.237731 1 Gd fxzz 17 -4.873412 1 Gd px
Vector 109 Occ=0.000000D+00 E= 1.678372D+00
MO Center= -8.4D-01, -1.6D-07, -1.6D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.418679 1 Gd py 25 9.440192 1 Gd pz
21 7.779337 1 Gd py 22 7.797106 1 Gd pz
83 -5.825443 1 Gd fxxy 84 -5.838749 1 Gd fxxz
88 -5.742374 1 Gd fyyy 89 -5.755495 1 Gd fyyz
90 -5.742378 1 Gd fyzz 91 -5.755490 1 Gd fzzz
Vector 110 Occ=0.000000D+00 E= 1.678372D+00
MO Center= -8.4D-01, 1.0D-09, 1.4D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.440192 1 Gd py 25 -9.418679 1 Gd pz
21 7.797106 1 Gd py 22 -7.779337 1 Gd pz
83 -5.838749 1 Gd fxxy 84 5.825443 1 Gd fxxz
88 -5.755490 1 Gd fyyy 89 5.742378 1 Gd fyyz
90 -5.755495 1 Gd fyzz 91 5.742374 1 Gd fzzz
Vector 111 Occ=0.000000D+00 E= 1.723810D+00
MO Center= 6.6D-01, 1.8D-09, 1.8D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.523305 2 Br dxy 156 -1.521354 2 Br dxz
149 1.506263 2 Br dxy 150 1.504334 2 Br dxz
45 -1.152640 1 Gd dxy 46 -1.151164 1 Gd dxz
51 0.615627 1 Gd dxy 52 0.614838 1 Gd dxz
167 -0.557248 2 Br fxxy 168 -0.556534 2 Br fxxz
Vector 112 Occ=0.000000D+00 E= 1.723810D+00
MO Center= 6.6D-01, 1.6D-10, 1.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.521354 2 Br dxy 156 1.523305 2 Br dxz
149 1.504334 2 Br dxy 150 -1.506263 2 Br dxz
45 -1.151164 1 Gd dxy 46 1.152640 1 Gd dxz
51 0.614838 1 Gd dxy 52 -0.615627 1 Gd dxz
167 -0.556534 2 Br fxxy 168 0.557248 2 Br fxxz
Vector 113 Occ=0.000000D+00 E= 1.736709D+00
MO Center= 1.0D+00, -3.9D-10, -3.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.370821 2 Br dyz 158 -2.321349 2 Br dyz
106 1.792558 1 Gd gxxyz 48 1.430776 1 Gd dyz
54 -1.360480 1 Gd dyz 164 0.882268 2 Br dyz
146 -0.693320 2 Br dyz 42 -0.342195 1 Gd dyz
60 0.325307 1 Gd dyz 36 -0.308383 1 Gd dyz
Vector 114 Occ=0.000000D+00 E= 1.736709D+00
MO Center= 1.0D+00, -3.0D-10, -3.0D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.185411 2 Br dyy 153 -1.185411 2 Br dzz
157 -1.160674 2 Br dyy 159 1.160674 2 Br dzz
105 0.896291 1 Gd gxxyy 107 -0.896291 1 Gd gxxzz
47 0.715393 1 Gd dyy 49 -0.715393 1 Gd dzz
53 -0.680260 1 Gd dyy 55 0.680260 1 Gd dzz
Vector 115 Occ=0.000000D+00 E= 1.785183D+00
MO Center= 1.7D+00, 6.4D-10, 6.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.429251 2 Br fyzz 184 -2.306921 2 Br fyzz
172 -1.143094 2 Br fyyy 182 0.768965 2 Br fyyy
110 0.734745 1 Gd gxyzz 108 -0.244911 1 Gd gxyyy
173 -0.157166 2 Br fyyz 90 0.112150 1 Gd fyzz
183 0.105728 2 Br fyyz 175 0.052389 2 Br fzzz
Vector 116 Occ=0.000000D+00 E= 1.785183D+00
MO Center= 1.7D+00, 6.5D-10, 6.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.429251 2 Br fyyz 183 -2.306921 2 Br fyyz
175 -1.143094 2 Br fzzz 185 0.768965 2 Br fzzz
109 0.734745 1 Gd gxyyz 111 -0.244911 1 Gd gxzzz
174 0.157166 2 Br fyzz 89 0.112150 1 Gd fyyz
184 -0.105728 2 Br fyzz 172 -0.052389 2 Br fyyy
Vector 117 Occ=0.000000D+00 E= 1.795773D+00
MO Center= -1.7D-01, -2.6D-09, -2.6D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.990305 1 Gd dyz 106 -1.597158 1 Gd gxxyz
170 -1.433647 2 Br fxyz 158 1.288418 2 Br dyz
152 -1.242617 2 Br dyz 113 -1.235159 1 Gd gyyyz
115 -1.235159 1 Gd gyzzz 180 0.972628 2 Br fxyz
60 0.772671 1 Gd dyz 164 -0.657436 2 Br dyz
Vector 118 Occ=0.000000D+00 E= 1.795774D+00
MO Center= -1.7D-01, -2.5D-09, -2.5D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.995165 1 Gd dyy 49 -0.995165 1 Gd dzz
105 -0.798543 1 Gd gxxyy 107 0.798543 1 Gd gxxzz
169 -0.716836 2 Br fxyy 171 0.716836 2 Br fxzz
157 0.644208 2 Br dyy 159 -0.644209 2 Br dzz
151 -0.621308 2 Br dyy 153 0.621308 2 Br dzz
Vector 119 Occ=0.000000D+00 E= 1.808365D+00
MO Center= 1.7D+00, -1.0D-07, -1.0D-07, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 68.998088 2 Br s 121 -22.217645 2 Br s
154 -21.645671 2 Br dxx 157 -20.416849 2 Br dyy
159 -20.416849 2 Br dzz 123 18.904586 2 Br s
160 -12.939715 2 Br dxx 163 -12.255225 2 Br dyy
165 -12.255225 2 Br dzz 53 3.842179 1 Gd dyy
Vector 120 Occ=0.000000D+00 E= 1.814305D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.505963 2 Br fxyz 180 -4.089235 2 Br fxyz
106 -1.587714 1 Gd gxxyz 48 0.572714 1 Gd dyz
86 -0.411781 1 Gd fxyz 96 -0.400659 1 Gd fxyz
66 0.214729 1 Gd fxyz 152 -0.172514 2 Br dyz
158 0.173022 2 Br dyz 36 -0.169392 1 Gd dyz
Vector 121 Occ=0.000000D+00 E= 1.814305D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.752978 2 Br fxyy 171 -2.752978 2 Br fxzz
179 -2.044616 2 Br fxyy 181 2.044616 2 Br fxzz
105 -0.793855 1 Gd gxxyy 107 0.793855 1 Gd gxxzz
47 0.286364 1 Gd dyy 49 -0.286364 1 Gd dzz
85 -0.205890 1 Gd fxyy 87 0.205890 1 Gd fxzz
Vector 122 Occ=0.000000D+00 E= 1.891484D+00
MO Center= 5.0D-01, 4.8D-09, 4.7D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.501038 2 Br s 20 7.192423 1 Gd px
23 6.859944 1 Gd px 130 6.611898 2 Br px
82 -5.243813 1 Gd fxxx 85 -4.368310 1 Gd fxyy
87 -4.368310 1 Gd fxzz 154 -3.943045 2 Br dxx
95 -3.806614 1 Gd fxyy 97 -3.806614 1 Gd fxzz
Vector 123 Occ=0.000000D+00 E= 1.912148D+00
MO Center= 1.2D+00, -4.1D-09, -4.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.545131 2 Br fxxy 168 2.535527 2 Br fxxz
108 2.235647 1 Gd gxyyy 109 2.227209 1 Gd gxyyz
110 2.235646 1 Gd gxyzz 111 2.227210 1 Gd gxzzz
51 -2.186246 1 Gd dxy 177 -2.194501 2 Br fxxy
52 -2.177995 1 Gd dxz 178 -2.186220 2 Br fxxz
Vector 124 Occ=0.000000D+00 E= 1.912148D+00
MO Center= 1.2D+00, -1.5D-10, -1.4D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.535527 2 Br fxxy 168 -2.545131 2 Br fxxz
108 2.227210 1 Gd gxyyy 109 -2.235646 1 Gd gxyyz
110 2.227209 1 Gd gxyzz 111 -2.235647 1 Gd gxzzz
178 2.194501 2 Br fxxz 51 -2.177995 1 Gd dxy
52 2.186246 1 Gd dxz 177 -2.186220 2 Br fxxy
Vector 125 Occ=0.000000D+00 E= 1.993878D+00
MO Center= 3.0D-01, 4.5D-08, 4.5D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.753160 1 Gd gxxxy 104 3.739710 1 Gd gxxxz
51 -3.302432 1 Gd dxy 52 -3.290597 1 Gd dxz
108 2.164824 1 Gd gxyyy 109 2.157065 1 Gd gxyyz
110 2.164823 1 Gd gxyzz 111 2.157066 1 Gd gxzzz
155 1.511166 2 Br dxy 156 1.505750 2 Br dxz
Vector 126 Occ=0.000000D+00 E= 1.993878D+00
MO Center= 3.0D-01, -7.8D-10, -2.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.739710 1 Gd gxxxy 104 -3.753160 1 Gd gxxxz
51 -3.290597 1 Gd dxy 52 3.302431 1 Gd dxz
108 2.157066 1 Gd gxyyy 109 -2.164823 1 Gd gxyyz
110 2.157065 1 Gd gxyzz 111 -2.164824 1 Gd gxzzz
155 1.505750 2 Br dxy 156 -1.511166 2 Br dxz
Vector 127 Occ=0.000000D+00 E= 2.065461D+00
MO Center= 1.3D+00, -2.2D-08, -2.2D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.002183 2 Br s 130 -10.015105 2 Br px
136 -8.800684 2 Br px 8 6.994024 1 Gd s
179 6.628447 2 Br fxyy 181 6.628447 2 Br fxzz
53 -6.068320 1 Gd dyy 55 -6.068320 1 Gd dzz
121 -6.074535 2 Br s 157 -5.798248 2 Br dyy
Vector 128 Occ=0.000000D+00 E= 2.114918D+00
MO Center= 1.7D+00, -2.3D-09, -2.3D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.653062 2 Br py 132 18.638248 2 Br pz
128 10.693943 2 Br py 129 10.685450 2 Br pz
134 -6.281522 2 Br py 135 -6.276534 2 Br pz
182 -6.085930 2 Br fyyy 183 -6.081095 2 Br fyyz
184 -6.085928 2 Br fyzz 185 -6.081097 2 Br fzzz
Vector 129 Occ=0.000000D+00 E= 2.114918D+00
MO Center= 1.7D+00, 1.6D-10, -1.8D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.638248 2 Br py 132 -18.653062 2 Br pz
128 10.685450 2 Br py 129 -10.693943 2 Br pz
134 -6.276534 2 Br py 135 6.281522 2 Br pz
182 -6.081097 2 Br fyyy 183 6.085928 2 Br fyyz
184 -6.081095 2 Br fyzz 185 6.085930 2 Br fzzz
Vector 130 Occ=0.000000D+00 E= 2.252849D+00
MO Center= -8.6D-01, 5.0D-10, 5.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.243874 1 Gd fyyz 90 -2.222629 1 Gd fyzz
99 -1.169324 1 Gd fyyz 100 1.158253 1 Gd fyzz
91 -0.747920 1 Gd fzzz 88 0.740839 1 Gd fyyy
69 -0.734687 1 Gd fyyz 70 0.727731 1 Gd fyzz
79 -0.508922 1 Gd fyyz 80 0.504104 1 Gd fyzz
Vector 131 Occ=0.000000D+00 E= 2.252849D+00
MO Center= -8.6D-01, 4.6D-10, 4.6D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.243874 1 Gd fyzz 89 2.222629 1 Gd fyyz
100 -1.169324 1 Gd fyzz 99 -1.158253 1 Gd fyyz
88 -0.747920 1 Gd fyyy 91 -0.740839 1 Gd fzzz
70 -0.734687 1 Gd fyzz 69 -0.727731 1 Gd fyyz
80 -0.508922 1 Gd fyzz 79 -0.504104 1 Gd fyyz
Vector 132 Occ=0.000000D+00 E= 2.305263D+00
MO Center= -8.3D-01, 3.0D-10, 3.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.204973 1 Gd fxyz 96 -3.037035 1 Gd fxyz
66 -1.666171 1 Gd fxyz 180 -1.197667 2 Br fxyz
76 -1.147290 1 Gd fxyz 170 0.815307 2 Br fxyz
106 -0.406096 1 Gd gxxyz 113 0.273429 1 Gd gyyyz
115 0.273429 1 Gd gyzzz 54 -0.232221 1 Gd dyz
Vector 133 Occ=0.000000D+00 E= 2.305264D+00
MO Center= -8.3D-01, 2.7D-10, 2.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.602487 1 Gd fxyy 87 -2.602487 1 Gd fxzz
95 -1.518517 1 Gd fxyy 97 1.518517 1 Gd fxzz
65 -0.833086 1 Gd fxyy 67 0.833086 1 Gd fxzz
179 -0.598833 2 Br fxyy 181 0.598833 2 Br fxzz
75 -0.573645 1 Gd fxyy 77 0.573645 1 Gd fxzz
Vector 134 Occ=0.000000D+00 E= 2.351672D+00
MO Center= 8.2D-01, 3.1D-08, 3.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.275109 2 Br s 130 16.172390 2 Br px
121 -12.130208 2 Br s 157 -11.565778 2 Br dyy
159 -11.565778 2 Br dzz 123 9.310106 2 Br s
127 9.272228 2 Br px 154 -8.983261 2 Br dxx
160 -7.443427 2 Br dxx 176 -7.405331 2 Br fxxx
Vector 135 Occ=0.000000D+00 E= 2.462737D+00
MO Center= -8.5D-01, -6.6D-08, -6.6D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.913943 1 Gd dxy 52 2.907194 1 Gd dxz
103 -2.561430 1 Gd gxxxy 104 -2.555497 1 Gd gxxxz
93 -2.291903 1 Gd fxxy 94 -2.286595 1 Gd fxxz
83 2.214532 1 Gd fxxy 84 2.209403 1 Gd fxxz
108 -1.495586 1 Gd gxyyy 109 -1.492123 1 Gd gxyyz
Vector 136 Occ=0.000000D+00 E= 2.462737D+00
MO Center= -8.5D-01, 5.7D-10, -7.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.907194 1 Gd dxy 52 -2.913943 1 Gd dxz
103 -2.555497 1 Gd gxxxy 104 2.561430 1 Gd gxxxz
93 -2.286595 1 Gd fxxy 94 2.291903 1 Gd fxxz
83 2.209403 1 Gd fxxy 84 -2.214532 1 Gd fxxz
108 -1.492122 1 Gd gxyyy 109 1.495587 1 Gd gxyyz
Vector 137 Occ=0.000000D+00 E= 2.484553D+00
MO Center= -1.5D-01, 5.7D-08, 5.8D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.097803 2 Br s 130 10.096684 2 Br px
127 5.851837 2 Br px 154 -4.202596 2 Br dxx
114 -3.594883 1 Gd gyyzz 133 -3.570219 2 Br px
179 -3.322321 2 Br fxyy 181 -3.322321 2 Br fxzz
53 3.222189 1 Gd dyy 55 3.222189 1 Gd dzz
Vector 138 Occ=0.000000D+00 E= 2.705196D+00
MO Center= -1.2D-02, 4.3D-09, 4.5D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.096555 2 Br px 122 12.254810 2 Br s
127 10.281480 2 Br px 136 7.094335 2 Br px
53 7.045381 1 Gd dyy 55 7.045381 1 Gd dzz
114 -6.920019 1 Gd gyyzz 133 -5.947697 2 Br px
154 -5.804488 2 Br dxx 169 -5.831119 2 Br fxyy
Vector 139 Occ=0.000000D+00 E= 3.578170D+00
MO Center= -8.5D-01, -2.0D-08, -2.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.479605 1 Gd gyyzz 105 16.571696 1 Gd gxxyy
107 16.571696 1 Gd gxxzz 53 -12.847588 1 Gd dyy
55 -12.847588 1 Gd dzz 50 -9.929564 1 Gd dxx
112 9.239618 1 Gd gyyyy 116 9.239618 1 Gd gzzzz
6 8.212631 1 Gd s 9 -7.422842 1 Gd s
Vector 140 Occ=0.000000D+00 E= 3.823992D+00
MO Center= -8.8D-01, 3.6D-10, 3.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.524109 1 Gd dyz 106 -39.211360 1 Gd gxxyz
113 -39.266357 1 Gd gyyyz 115 -39.266357 1 Gd gyzzz
48 -16.908329 1 Gd dyz 42 3.276538 1 Gd dyz
60 -2.471376 1 Gd dyz 164 0.328715 2 Br dyz
158 -0.275646 2 Br dyz 36 -0.262589 1 Gd dyz
Vector 141 Occ=0.000000D+00 E= 3.824023D+00
MO Center= -8.8D-01, 3.3D-10, 3.3D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.262044 1 Gd dyy 55 -31.262044 1 Gd dzz
105 -19.605674 1 Gd gxxyy 107 19.605674 1 Gd gxxzz
112 -19.633174 1 Gd gyyyy 116 19.633174 1 Gd gzzzz
47 -8.454158 1 Gd dyy 49 8.454158 1 Gd dzz
41 1.638265 1 Gd dyy 43 -1.638265 1 Gd dzz
Vector 142 Occ=0.000000D+00 E= 4.169129D+00
MO Center= 1.0D+00, -3.6D-08, -3.6D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 20.921684 1 Gd px 130 19.411897 2 Br px
85 -10.894033 1 Gd fxyy 87 -10.894033 1 Gd fxzz
82 -10.597602 1 Gd fxxx 127 10.417343 2 Br px
17 -7.115228 1 Gd px 169 -7.035378 2 Br fxyy
171 -7.035378 2 Br fxzz 166 -6.977798 2 Br fxxx
Vector 143 Occ=0.000000D+00 E= 4.197252D+00
MO Center= 1.4D+00, 2.9D-09, 2.9D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.623408 2 Br py 132 25.601277 2 Br pz
51 -15.470443 1 Gd dxy 52 -15.457081 1 Gd dxz
128 13.699704 2 Br py 129 13.687872 2 Br pz
108 9.846499 1 Gd gxyyy 109 9.837994 1 Gd gxyyz
110 9.846498 1 Gd gxyzz 111 9.837994 1 Gd gxzzz
Vector 144 Occ=0.000000D+00 E= 4.197252D+00
MO Center= 1.4D+00, -8.7D-11, -5.9D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.601277 2 Br py 132 -25.623408 2 Br pz
51 -15.457081 1 Gd dxy 52 15.470442 1 Gd dxz
128 13.687872 2 Br py 129 -13.699704 2 Br pz
108 9.837994 1 Gd gxyyy 109 -9.846498 1 Gd gxyyz
110 9.837993 1 Gd gxyzz 111 -9.846498 1 Gd gxzzz
Vector 145 Occ=0.000000D+00 E= 4.275249D+00
MO Center= -1.2D+00, 1.0D-07, 1.0D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.660137 1 Gd pz 21 30.815814 1 Gd py
52 19.946071 1 Gd dxz 51 19.414143 1 Gd dxy
84 -16.089698 1 Gd fxxz 89 -16.016157 1 Gd fyyz
91 -16.016158 1 Gd fzzz 83 -15.660613 1 Gd fxxy
88 -15.589033 1 Gd fyyy 90 -15.589032 1 Gd fyzz
Vector 146 Occ=0.000000D+00 E= 4.275249D+00
MO Center= -1.2D+00, 1.2D-09, -1.6D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.660137 1 Gd py 22 -30.815814 1 Gd pz
51 19.946072 1 Gd dxy 52 -19.414144 1 Gd dxz
83 -16.089698 1 Gd fxxy 88 -16.016158 1 Gd fyyy
90 -16.016156 1 Gd fyzz 84 15.660612 1 Gd fxxz
89 15.589032 1 Gd fyyz 91 15.589033 1 Gd fzzz
Vector 147 Occ=0.000000D+00 E= 4.353818D+00
MO Center= -4.3D-01, -4.8D-08, -4.8D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 41.138789 1 Gd px 82 -20.972134 1 Gd fxxx
85 -20.813167 1 Gd fxyy 87 -20.813167 1 Gd fxzz
17 -13.703136 1 Gd px 130 10.703765 2 Br px
50 8.782078 1 Gd dxx 23 6.668425 1 Gd px
122 6.641229 2 Br s 127 5.844500 2 Br px
Vector 148 Occ=0.000000D+00 E= 4.415356D+00
MO Center= -2.1D-01, -9.2D-10, 3.2D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.260028 1 Gd dxy 52 -38.201154 1 Gd dxz
108 -24.647441 1 Gd gxyyy 110 -24.647439 1 Gd gxyzz
103 -24.146860 1 Gd gxxxy 109 23.982678 1 Gd gxyyz
111 23.982680 1 Gd gxzzz 104 23.495600 1 Gd gxxxz
21 -16.052815 1 Gd py 22 15.619858 1 Gd pz
Vector 149 Occ=0.000000D+00 E= 4.415356D+00
MO Center= -2.1D-01, -4.8D-08, -4.9D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 39.260028 1 Gd dxz 51 38.201154 1 Gd dxy
109 -24.647439 1 Gd gxyyz 111 -24.647441 1 Gd gxzzz
104 -24.146860 1 Gd gxxxz 108 -23.982680 1 Gd gxyyy
110 -23.982678 1 Gd gxyzz 103 -23.495600 1 Gd gxxxy
22 -16.052814 1 Gd pz 21 -15.619857 1 Gd py
Vector 150 Occ=0.000000D+00 E= 4.508745D+00
MO Center= 1.5D+00, 3.0D-08, 3.0D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.665321 2 Br px 127 23.028353 2 Br px
20 -17.483134 1 Gd px 166 -14.930360 2 Br fxxx
169 -14.861851 2 Br fxyy 171 -14.861851 2 Br fxzz
179 -12.096247 2 Br fxyy 181 -12.096247 2 Br fxzz
122 11.997000 2 Br s 176 -11.593092 2 Br fxxx
Vector 151 Occ=0.000000D+00 E= 5.284432D+00
MO Center= -5.8D-01, 2.6D-09, 2.6D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.759106 1 Gd dxx 102 -21.657734 1 Gd gxxxx
114 16.753623 1 Gd gyyzz 105 -14.082206 1 Gd gxxyy
107 -14.082206 1 Gd gxxzz 53 -11.804035 1 Gd dyy
55 -11.804035 1 Gd dzz 20 -8.608431 1 Gd px
112 8.376814 1 Gd gyyyy 116 8.376814 1 Gd gzzzz
Vector 152 Occ=0.000000D+00 E= 6.387154D+00
MO Center= -8.6D-01, 1.4D-09, 1.4D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.145720 1 Gd s 105 -6.622166 1 Gd gxxyy
107 -6.622166 1 Gd gxxzz 114 -5.879034 1 Gd gyyzz
6 -4.821971 1 Gd s 50 4.446435 1 Gd dxx
102 -3.653154 1 Gd gxxxx 53 3.249382 1 Gd dyy
55 3.249382 1 Gd dzz 44 -3.215260 1 Gd dxx
Vector 153 Occ=0.000000D+00 E= 7.185052D+00
MO Center= -8.6D-01, -7.8D-10, -7.8D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.700928 1 Gd fyzz 79 2.630355 1 Gd fyyz
90 -1.845896 1 Gd fyzz 89 -1.797664 1 Gd fyyz
70 -1.509774 1 Gd fyzz 69 -1.470325 1 Gd fyyz
78 -0.900317 1 Gd fyyy 81 -0.876793 1 Gd fzzz
88 0.615252 1 Gd fyyy 91 0.599176 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 7.185052D+00
MO Center= -8.6D-01, -7.0D-10, -7.0D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.700928 1 Gd fyyz 80 -2.630355 1 Gd fyzz
89 -1.845896 1 Gd fyyz 90 1.797664 1 Gd fyzz
69 -1.509774 1 Gd fyyz 70 1.470325 1 Gd fyzz
81 -0.900317 1 Gd fzzz 78 0.876793 1 Gd fyyy
91 0.615252 1 Gd fzzz 88 -0.599176 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.214804D+00
MO Center= -8.6D-01, -3.9D-10, -3.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.181872 1 Gd fxyz 86 -4.290206 1 Gd fxyz
66 -3.438152 1 Gd fxyz 96 1.479253 1 Gd fxyz
180 0.318188 2 Br fxyz 170 -0.139212 2 Br fxyz
106 0.114422 1 Gd gxxyz 164 -0.078762 2 Br dyz
42 0.060470 1 Gd dyz 60 0.050810 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.214805D+00
MO Center= -8.6D-01, -4.4D-10, -4.4D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.090936 1 Gd fxyy 77 -3.090936 1 Gd fxzz
85 -2.145103 1 Gd fxyy 87 2.145103 1 Gd fxzz
65 -1.719076 1 Gd fxyy 67 1.719076 1 Gd fxzz
95 0.739626 1 Gd fxyy 97 -0.739626 1 Gd fxzz
179 0.159094 2 Br fxyy 181 -0.159094 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.307090D+00
MO Center= -9.1D-01, 2.1D-09, 2.1D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.788758 1 Gd fxxy 74 2.789210 1 Gd fxxz
83 -2.034411 1 Gd fxxy 84 -2.034741 1 Gd fxxz
63 -1.527766 1 Gd fxxy 64 -1.528014 1 Gd fxxz
93 1.008209 1 Gd fxxy 94 1.008373 1 Gd fxxz
78 -0.704298 1 Gd fyyy 79 -0.704417 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.307090D+00
MO Center= -9.1D-01, 1.1D-11, -6.0D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.789210 1 Gd fxxy 74 -2.788758 1 Gd fxxz
83 -2.034741 1 Gd fxxy 84 2.034411 1 Gd fxxz
63 -1.528014 1 Gd fxxy 64 1.527766 1 Gd fxxz
93 1.008373 1 Gd fxxy 94 -1.008209 1 Gd fxxz
78 -0.704413 1 Gd fyyy 79 0.704303 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.377377D+00
MO Center= -9.3D-01, -1.7D-09, -1.7D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.477926 2 Br s 75 2.448754 1 Gd fxyy
77 2.448754 1 Gd fxzz 85 -2.038554 1 Gd fxyy
87 -2.038554 1 Gd fxzz 72 -1.614743 1 Gd fxxx
26 -1.462306 1 Gd px 65 -1.313969 1 Gd fxyy
67 -1.313969 1 Gd fxzz 136 -1.278104 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.711177D+00
MO Center= -8.7D-01, 8.0D-10, 8.0D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 14.982812 1 Gd dyz 106 -8.608834 1 Gd gxxyz
113 -8.614468 1 Gd gyyyz 115 -8.614468 1 Gd gyzzz
48 -7.354442 1 Gd dyz 42 5.563674 1 Gd dyz
36 -2.526259 1 Gd dyz 60 -0.916420 1 Gd dyz
164 0.138110 2 Br dyz 158 -0.097556 2 Br dyz
Vector 161 Occ=0.000000D+00 E= 7.711178D+00
MO Center= -8.7D-01, 7.1D-10, 7.1D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.491448 1 Gd dyy 55 -7.491448 1 Gd dzz
105 -4.304443 1 Gd gxxyy 107 4.304443 1 Gd gxxzz
112 -4.307260 1 Gd gyyyy 116 4.307260 1 Gd gzzzz
47 -3.677232 1 Gd dyy 49 3.677232 1 Gd dzz
41 2.781839 1 Gd dyy 43 -2.781839 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 8.042881D+00
MO Center= -8.0D-01, 2.8D-07, 2.8D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.042271 1 Gd dxy 52 17.933145 1 Gd dxz
108 -10.756512 1 Gd gxyyy 110 -10.756512 1 Gd gxyzz
109 -10.691453 1 Gd gxyyz 111 -10.691453 1 Gd gxzzz
103 -10.415705 1 Gd gxxxy 104 -10.352707 1 Gd gxxxz
45 -7.325242 1 Gd dxy 46 -7.280936 1 Gd dxz
Vector 163 Occ=0.000000D+00 E= 8.042881D+00
MO Center= -8.0D-01, -5.1D-10, 1.2D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -18.042271 1 Gd dxz 51 17.933145 1 Gd dxy
109 10.756512 1 Gd gxyyz 111 10.756512 1 Gd gxzzz
108 -10.691453 1 Gd gxyyy 110 -10.691453 1 Gd gxyzz
104 10.415705 1 Gd gxxxz 103 -10.352707 1 Gd gxxxy
46 7.325242 1 Gd dxz 45 -7.280936 1 Gd dxy
Vector 164 Occ=0.000000D+00 E= 8.053072D+00
MO Center= -8.7D-01, -2.3D-07, -2.3D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.164203 1 Gd s 8 -23.150997 1 Gd s
114 16.294408 1 Gd gyyzz 105 15.231952 1 Gd gxxyy
107 15.231952 1 Gd gxxzz 47 9.938558 1 Gd dyy
49 9.938558 1 Gd dzz 44 9.139155 1 Gd dxx
53 -8.579729 1 Gd dyy 55 -8.579729 1 Gd dzz
Vector 165 Occ=0.000000D+00 E= 9.215612D+00
MO Center= 1.1D+00, 2.8D-08, 2.9D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 41.408791 2 Br s 122 35.825165 2 Br s
119 32.179859 2 Br s 121 -18.035211 2 Br s
157 -16.047004 2 Br dyy 159 -16.047004 2 Br dzz
154 -15.365896 2 Br dxx 50 -12.392069 1 Gd dxx
148 -11.810531 2 Br dxx 151 -11.779550 2 Br dyy
Vector 166 Occ=0.000000D+00 E= 9.692329D+00
MO Center= -9.1D-01, -2.9D-07, -2.9D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 147.944967 1 Gd px 82 -59.464757 1 Gd fxxx
85 -59.296204 1 Gd fxyy 87 -59.296204 1 Gd fxzz
17 -52.832495 1 Gd px 23 -17.919696 1 Gd px
120 8.180247 2 Br s 50 7.164955 1 Gd dxx
119 6.409700 2 Br s 122 5.761043 2 Br s
Vector 167 Occ=0.000000D+00 E= 9.698100D+00
MO Center= -8.6D-01, 1.8D-07, 2.0D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 116.470884 1 Gd pz 21 101.720374 1 Gd py
84 -46.925150 1 Gd fxxz 89 -46.954283 1 Gd fyyz
91 -46.954287 1 Gd fzzz 19 -41.691694 1 Gd pz
83 -40.982292 1 Gd fxxy 88 -41.007739 1 Gd fyyy
90 -41.007736 1 Gd fyzz 18 -36.411630 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.698100D+00
MO Center= -8.6D-01, 1.4D-08, -1.2D-08, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 116.470884 1 Gd py 22 -101.720374 1 Gd pz
83 -46.925150 1 Gd fxxy 88 -46.954287 1 Gd fyyy
90 -46.954283 1 Gd fyzz 18 -41.691694 1 Gd py
84 40.982292 1 Gd fxxz 89 41.007736 1 Gd fyyz
91 41.007739 1 Gd fzzz 19 36.411630 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 1.028962D+01
MO Center= -1.7D-01, 2.7D-08, 2.7D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 48.400645 1 Gd px 50 -36.321462 1 Gd dxx
120 -22.171592 2 Br s 85 -21.624831 1 Gd fxyy
87 -21.624831 1 Gd fxzz 82 -20.675359 1 Gd fxxx
102 19.811792 1 Gd gxxxx 17 -18.322719 1 Gd px
119 -17.573631 2 Br s 105 15.460004 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.780257D+01
MO Center= -8.8D-01, 5.1D-08, 5.1D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.851654 1 Gd s 5 -26.895515 1 Gd s
8 -21.197415 1 Gd s 38 -13.307139 1 Gd dxx
41 -13.029166 1 Gd dyy 43 -13.029166 1 Gd dzz
105 12.560176 1 Gd gxxyy 107 12.560176 1 Gd gxxzz
44 10.989951 1 Gd dxx 114 11.023612 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.926994D+01
MO Center= -8.6D-01, -5.1D-08, -5.3D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 59.153776 1 Gd pz 21 56.846992 1 Gd py
84 -25.674470 1 Gd fxxz 89 -25.686505 1 Gd fyyz
91 -25.686506 1 Gd fzzz 83 -24.673258 1 Gd fxxy
88 -24.684824 1 Gd fyyy 90 -24.684824 1 Gd fyzz
74 -12.549954 1 Gd fxxz 79 -12.543675 1 Gd fyyz
Vector 172 Occ=0.000000D+00 E= 1.926994D+01
MO Center= -8.6D-01, -1.0D-09, 9.8D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 59.153776 1 Gd py 22 -56.846992 1 Gd pz
83 -25.674470 1 Gd fxxy 88 -25.686506 1 Gd fyyy
90 -25.686505 1 Gd fyzz 84 24.673258 1 Gd fxxz
89 24.684824 1 Gd fyyz 91 24.684824 1 Gd fzzz
73 -12.549954 1 Gd fxxy 78 -12.543674 1 Gd fyyy
Vector 173 Occ=0.000000D+00 E= 1.931593D+01
MO Center= -8.4D-01, -8.9D-10, -8.9D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 83.779219 1 Gd px 82 -36.443322 1 Gd fxxx
85 -36.496322 1 Gd fxyy 87 -36.496322 1 Gd fxzz
72 -17.466758 1 Gd fxxx 75 -17.438157 1 Gd fxyy
77 -17.438157 1 Gd fxzz 14 7.044248 1 Gd px
23 -5.989417 1 Gd px 50 -2.192027 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.757638D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.164183 1 Gd s 32 -35.759827 1 Gd dxx
35 -35.794271 1 Gd dyy 37 -35.794271 1 Gd dzz
4 -33.744570 1 Gd s 3 20.619509 1 Gd s
38 -19.853094 1 Gd dxx 41 -19.704682 1 Gd dyy
43 -19.704682 1 Gd dzz 8 -17.969396 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.357936D+01
MO Center= -8.6D-01, 5.4D-11, -5.3D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.814285 1 Gd py 19 -29.169154 1 Gd pz
73 -12.093299 1 Gd fxxy 78 -12.088919 1 Gd fyyy
80 -12.088919 1 Gd fyzz 74 11.831621 1 Gd fxxz
79 11.827335 1 Gd fyyz 81 11.827335 1 Gd fzzz
21 -11.566595 1 Gd py 22 11.316313 1 Gd pz
Vector 176 Occ=0.000000D+00 E= 5.357936D+01
MO Center= -8.6D-01, 5.2D-09, 5.3D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 29.814284 1 Gd pz 18 29.169154 1 Gd py
74 -12.093299 1 Gd fxxz 79 -12.088919 1 Gd fyyz
81 -12.088919 1 Gd fzzz 73 -11.831621 1 Gd fxxy
78 -11.827335 1 Gd fyyy 80 -11.827335 1 Gd fyzz
22 -11.566595 1 Gd pz 21 -11.316313 1 Gd py
Vector 177 Occ=0.000000D+00 E= 5.369049D+01
MO Center= -8.6D-01, 6.1D-11, 6.1D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.290706 1 Gd px 72 -17.034356 1 Gd fxxx
75 -17.018340 1 Gd fxyy 77 -17.018340 1 Gd fxzz
20 -14.755418 1 Gd px 23 10.266373 1 Gd px
62 -6.668060 1 Gd fxxx 65 -6.672293 1 Gd fxyy
67 -6.672293 1 Gd fxzz 92 -3.741830 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.754767D+01
MO Center= 1.7D+00, -6.1D-12, -6.1D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.793057 2 Br s 142 -15.988093 2 Br dxx
145 -15.985273 2 Br dyy 147 -15.985273 2 Br dzz
118 15.378015 2 Br s 121 13.328467 2 Br s
120 5.489583 2 Br s 148 -4.080360 2 Br dxx
151 -4.098230 2 Br dyy 153 -4.098230 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.091496D+02
MO Center= -8.6D-01, -3.3D-10, -3.3D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.592173 1 Gd s 4 -49.844783 1 Gd s
32 -38.141458 1 Gd dxx 35 -38.160512 1 Gd dyy
37 -38.160512 1 Gd dzz 3 37.559420 1 Gd s
2 -18.596624 1 Gd s 5 15.712139 1 Gd s
38 -15.439766 1 Gd dxx 41 -15.355426 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.294083D+02
MO Center= -8.6D-01, 3.3D-13, -3.3D-13, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.526514 1 Gd py 22 -37.657099 1 Gd pz
18 -28.326760 1 Gd py 19 28.425332 1 Gd pz
15 19.080842 1 Gd py 16 -19.147240 1 Gd pz
63 15.622456 1 Gd fxxy 64 -15.676820 1 Gd fxxz
68 15.622779 1 Gd fyyy 69 -15.677143 1 Gd fyyz
Vector 181 Occ=0.000000D+00 E= 1.294083D+02
MO Center= -8.6D-01, -8.4D-11, -8.3D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.657099 1 Gd py 22 37.526514 1 Gd pz
18 -28.425332 1 Gd py 19 -28.326760 1 Gd pz
15 19.147240 1 Gd py 16 19.080842 1 Gd pz
63 15.676820 1 Gd fxxy 64 15.622456 1 Gd fxxz
68 15.677143 1 Gd fyyy 69 15.622779 1 Gd fyyz
Vector 182 Occ=0.000000D+00 E= 1.294512D+02
MO Center= -8.6D-01, 1.2D-11, 1.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.758508 1 Gd px 17 -40.052212 1 Gd px
14 27.028438 1 Gd px 62 22.145526 1 Gd fxxx
65 22.146434 1 Gd fxyy 67 22.146434 1 Gd fxzz
82 -17.937579 1 Gd fxxx 85 -17.930464 1 Gd fxyy
87 -17.930464 1 Gd fxzz 23 -12.026672 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.572313D+02
MO Center= -8.6D-01, -5.1D-11, -5.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 60.005712 1 Gd s 3 33.743962 1 Gd s
4 -32.541603 1 Gd s 32 -20.547002 1 Gd dxx
35 -20.554971 1 Gd dyy 37 -20.554971 1 Gd dzz
2 -18.273089 1 Gd s 5 12.774468 1 Gd s
38 -7.342513 1 Gd dxx 41 -7.306835 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.678394D+02
MO Center= -8.6D-01, -2.0D-12, -2.0D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 33.854658 1 Gd s 3 27.838584 1 Gd s
4 -21.363926 1 Gd s 2 -18.259952 1 Gd s
32 -12.102538 1 Gd dxx 35 -12.106272 1 Gd dyy
37 -12.106272 1 Gd dzz 5 9.042691 1 Gd s
7 -4.027676 1 Gd s 38 -3.938584 1 Gd dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 15 14 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 26 27 25 28 32 33
overlap 1.000 1.000 1.000 0.987 0.999 0.999 0.998 0.998 0.998 0.998
alpha 31 32 33 34 35 36 37 38 39 40
beta 36 34 35 37 38 29 30 31 39 41
overlap 0.903 0.997 0.997 0.977 0.977 0.865 0.979 0.979 0.774 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 152 46 45 47 48 49
overlap 0.998 0.996 0.996 0.954 0.571 0.996 0.996 0.985 0.900 0.994
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 54 53 52 55 56 57 58 59
overlap 0.994 0.955 0.930 0.930 0.960 0.995 0.995 0.958 0.991 0.991
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 63 62 61 64 65 66 67 68 69
overlap 0.939 0.996 0.996 0.992 0.717 0.717 0.978 0.722 0.722 0.973
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 71 72 73 74 75 77 76 82 81
overlap 0.997 0.972 0.972 0.974 0.795 0.795 0.792 0.792 0.991 0.991
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 79 78 83 86 87 85 84 89 88
overlap 0.967 0.967 0.959 0.983 0.991 0.991 0.831 0.831 0.995 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 90 91 92 93 95 96 94 97 100 99
overlap 0.951 1.000 1.000 0.952 0.997 0.997 0.999 0.996 1.000 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 98 102 101 103 104 105 106 107 108 109
overlap 0.987 0.986 0.986 0.999 0.999 0.995 0.995 0.982 0.996 0.993
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 114 113 111 112 117 118 115 116 119
overlap 0.993 0.721 0.721 0.975 0.975 0.705 0.705 1.000 1.000 0.987
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 120 122 123 124 125 126 127 128 129
overlap 0.976 0.976 0.986 0.951 0.951 0.954 0.954 0.998 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 130 132 133 134 135 136 137 138 139
overlap 0.943 0.943 0.999 0.999 0.996 0.999 0.999 0.992 0.992 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 141 142 145 146 143 144 147 148 149
overlap 1.000 1.000 0.981 0.957 0.957 0.958 0.958 0.975 0.990 0.990
alpha 151 152 153 154 155 156 157 158 159 160
beta 150 151 153 154 155 156 157 158 159 160
overlap 0.992 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 164 162 163 165 166 167 168 169 170
overlap 1.000 0.965 1.000 1.000 0.995 0.998 0.999 0.999 0.997 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 176 175 177 178 179 180
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
center of mass
--------------
x = -0.01740139 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1224.892537583608 0.000000000000
0.000000000000 0.000000000000 1224.892537583608
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -39.000000 -31.000000 71.000000
1 1 0 0 -2.633113 -20.577178 -34.359001 52.303065
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -25.261596 -249.317189 -224.122579 448.178172
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -30.277814 -17.660220 -12.617593 0.000000
2 0 1 1 0.000000 0.000000 -0.000000 0.000000
2 0 0 2 -30.277814 -17.660220 -12.617593 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.631760 0.000000 0.000000 0.000393 0.000000 0.000000
2 Br 3.172755 0.000000 0.000000 -0.000393 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.11 | 12.57 |
----------------------------------------
| WALL | 0.13 | 13.64 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -3339.73913858 -1.4D-06 0.00039 0.00039 0.00251 0.00434 403.0
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 2.54244 -0.00039
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Gd 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 : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42247E-07
Largest S eigenvalue : 8.42247E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.42D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Time after variat. SCF: 405.0
Time prior to 1st pass: 405.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62216480
Stack Space remaining (MW): 62.26 62257636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3339.7391389895 -3.60D+03 2.95D-05 2.12D-06 408.6
7.62D-06 2.88D-06
d= 0,ls=0.0,diis 2 -3339.7391385959 3.94D-07 1.39D-04 8.73D-06 412.6
2.60D-06 1.26D-06
d= 0,ls=0.0,diis 3 -3339.7391181669 2.04D-05 1.31D-04 3.20D-04 415.6
4.04D-06 4.12D-05
d= 0,ls=0.0,diis 4 -3339.7391390027 -2.08D-05 8.85D-06 1.61D-06 419.6
2.96D-06 3.28D-07
d= 0,ls=0.0,diis 5 -3339.7391391672 -1.64D-07 2.96D-06 1.68D-07 423.6
8.67D-07 2.48D-08
Total DFT energy = -3339.739139167196
One electron energy = -5445.672204787446
Coulomb energy = 1981.196339715329
Exchange-Corr. energy = -137.349052669726
Nuclear repulsion energy = 262.085778574647
Numeric. integr. density = 69.999999865466
Total iterative time = 18.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811969D+02
MO Center= 1.7D+00, 4.5D-15, 4.5D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.198321D+01
MO Center= 1.7D+00, 8.8D-12, 8.8D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969400 2 Br s 119 -0.059587 2 Br s
122 -0.053917 2 Br s 142 0.030778 2 Br dxx
145 0.030790 2 Br dyy 147 0.030790 2 Br dzz
120 -0.030587 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.589607D+01
MO Center= 1.7D+00, -4.9D-12, -4.9D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000399 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.589583D+01
MO Center= 1.7D+00, 2.2D-13, 1.8D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.710038 2 Br pz 125 0.704401 2 Br py
Vector 5 Occ=1.000000D+00 E=-5.589583D+01
MO Center= 1.7D+00, -4.7D-12, -4.6D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.710038 2 Br py 126 0.704401 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.409693D+01
MO Center= -8.6D-01, -1.9D-09, -1.9D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.034822 1 Gd s 5 -0.989428 1 Gd s
3 -0.581337 1 Gd s 6 -0.348935 1 Gd s
2 0.149969 1 Gd s 1 -0.042043 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.886486D+00
MO Center= -8.6D-01, 1.9D-09, 1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.510056 1 Gd py 16 0.509793 1 Gd pz
12 0.193532 1 Gd py 13 0.193433 1 Gd pz
18 -0.089637 1 Gd py 19 -0.089591 1 Gd pz
21 0.040921 1 Gd py 22 0.040900 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.886486D+00
MO Center= -8.6D-01, -1.3D-10, -1.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.509793 1 Gd py 16 -0.510056 1 Gd pz
12 0.193433 1 Gd py 13 -0.193532 1 Gd pz
18 -0.089591 1 Gd py 19 0.089637 1 Gd pz
21 0.040900 1 Gd py 22 -0.040921 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.881441D+00
MO Center= -8.6D-01, -8.1D-11, -8.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.721447 1 Gd px 11 0.273583 1 Gd px
17 -0.127228 1 Gd px 20 0.058290 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.569033D+00
MO Center= 1.7D+00, -8.8D-12, -8.8D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940075 2 Br s 121 0.065467 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.438385D+00
MO Center= 1.7D+00, -3.2D-12, -3.2D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016146 2 Br px 130 0.082220 2 Br px
133 0.031963 2 Br px 169 -0.029733 2 Br fxyy
171 -0.029733 2 Br fxzz 166 -0.029191 2 Br fxxx
179 -0.025123 2 Br fxyy 181 -0.025123 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.437341D+00
MO Center= 1.7D+00, 2.0D-11, 2.0D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.712204 2 Br py 129 0.709170 2 Br pz
131 0.043958 2 Br py 132 0.043771 2 Br pz
134 0.026991 2 Br py 135 0.026876 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.437341D+00
MO Center= 1.7D+00, -2.3D-12, -2.2D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.709170 2 Br py 129 -0.712204 2 Br pz
131 0.043771 2 Br py 132 -0.043958 2 Br pz
134 0.026876 2 Br py 135 -0.026991 2 Br pz
Vector 14 Occ=1.000000D+00 E=-5.390276D+00
MO Center= -8.6D-01, -1.6D-11, -1.6D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.626217 1 Gd dyy 37 -0.626217 1 Gd dzz
41 0.260302 1 Gd dyy 43 -0.260302 1 Gd dzz
47 0.067959 1 Gd dyy 49 -0.067959 1 Gd dzz
Vector 15 Occ=1.000000D+00 E=-5.390276D+00
MO Center= -8.6D-01, -2.0D-11, -2.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.252435 1 Gd dyz 42 0.520603 1 Gd dyz
48 0.135918 1 Gd dyz
Vector 16 Occ=1.000000D+00 E=-5.387157D+00
MO Center= -8.6D-01, -8.8D-12, -8.8D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885682 1 Gd dxy 34 0.885562 1 Gd dxz
39 0.368016 1 Gd dxy 40 0.367967 1 Gd dxz
45 0.096834 1 Gd dxy 46 0.096821 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.387157D+00
MO Center= -8.6D-01, -5.5D-11, -5.5D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885562 1 Gd dxy 34 -0.885682 1 Gd dxz
39 0.367967 1 Gd dxy 40 -0.368016 1 Gd dxz
45 0.096821 1 Gd dxy 46 -0.096834 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.385193D+00
MO Center= -8.6D-01, -1.8D-11, -1.8D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.723077 1 Gd dxx 35 -0.361693 1 Gd dyy
37 -0.361693 1 Gd dzz 38 0.299838 1 Gd dxx
41 -0.150337 1 Gd dyy 43 -0.150337 1 Gd dzz
44 0.079765 1 Gd dxx 47 -0.040428 1 Gd dyy
49 -0.040428 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.642514D+00
MO Center= 1.7D+00, -1.7D-11, -1.7D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965986 2 Br dxx 145 -0.483130 2 Br dyy
147 -0.483130 2 Br dzz 148 0.084333 2 Br dxx
151 -0.042909 2 Br dyy 153 -0.042909 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.642012D+00
MO Center= 1.7D+00, 3.0D-10, 3.0D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.185021 2 Br dxy 144 1.181792 2 Br dxz
149 0.103620 2 Br dxy 150 0.103338 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.642012D+00
MO Center= 1.7D+00, -1.4D-12, -6.3D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.181792 2 Br dxy 144 -1.185021 2 Br dxz
149 0.103338 2 Br dxy 150 -0.103620 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.641151D+00
MO Center= 1.7D+00, -4.5D-12, -4.5D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673896 2 Br dyz 152 0.145731 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.641151D+00
MO Center= 1.7D+00, -4.8D-12, -4.8D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836948 2 Br dyy 147 -0.836948 2 Br dzz
151 0.072865 2 Br dyy 153 -0.072865 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-2.105018D+00
MO Center= -8.7D-01, 9.3D-09, 9.3D-09, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.761342 1 Gd s 4 -0.466596 1 Gd s
8 -0.457422 1 Gd s 44 -0.199052 1 Gd dxx
47 -0.193381 1 Gd dyy 49 -0.193381 1 Gd dzz
1 0.162840 1 Gd s 3 0.133848 1 Gd s
7 -0.122549 1 Gd s 41 -0.069812 1 Gd dyy
Vector 25 Occ=1.000000D+00 E=-1.193837D+00
MO Center= -8.7D-01, -8.7D-09, -8.7D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.524366 1 Gd py 22 0.522028 1 Gd pz
15 0.346166 1 Gd py 16 0.344622 1 Gd pz
24 0.260029 1 Gd py 25 0.258870 1 Gd pz
18 0.230198 1 Gd py 19 0.229171 1 Gd pz
12 0.099433 1 Gd py 13 0.098989 1 Gd pz
Vector 26 Occ=1.000000D+00 E=-1.193837D+00
MO Center= -8.7D-01, 2.8D-10, 2.5D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.522028 1 Gd py 22 -0.524366 1 Gd pz
15 0.344622 1 Gd py 16 -0.346166 1 Gd pz
24 0.258870 1 Gd py 25 -0.260029 1 Gd pz
18 0.229171 1 Gd py 19 -0.230198 1 Gd pz
12 0.098989 1 Gd py 13 -0.099433 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.191510D+00
MO Center= -8.3D-01, 3.5D-10, 3.5D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.793060 1 Gd px 14 0.483190 1 Gd px
23 0.363589 1 Gd px 17 0.298395 1 Gd px
11 0.138717 1 Gd px 82 -0.100850 1 Gd fxxx
85 -0.097395 1 Gd fxyy 87 -0.097395 1 Gd fxzz
50 -0.057783 1 Gd dxx 72 -0.054447 1 Gd fxxx
Vector 28 Occ=1.000000D+00 E=-8.461440D-01
MO Center= 1.5D+00, 6.1D-10, 6.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.618772 2 Br s 122 0.462745 2 Br s
121 0.242118 2 Br s 20 -0.131354 1 Gd px
50 0.129530 1 Gd dxx 123 0.091430 2 Br s
14 -0.079219 1 Gd px 8 -0.064759 1 Gd s
157 -0.058930 2 Br dyy 159 -0.058930 2 Br dzz
Vector 29 Occ=1.000000D+00 E=-5.216082D-01
MO Center= -8.6D-01, -2.3D-10, -2.3D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.107765 1 Gd fyyz 70 1.082844 1 Gd fyzz
79 0.556177 1 Gd fyyz 80 0.543665 1 Gd fyzz
89 0.401381 1 Gd fyyz 90 0.392352 1 Gd fyzz
71 -0.369302 1 Gd fzzz 68 -0.360994 1 Gd fyyy
81 -0.185416 1 Gd fzzz 78 -0.181244 1 Gd fyyy
Vector 30 Occ=1.000000D+00 E=-5.216082D-01
MO Center= -8.6D-01, -1.9D-10, -1.9D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.107765 1 Gd fyzz 69 1.082844 1 Gd fyyz
80 -0.556177 1 Gd fyzz 79 0.543665 1 Gd fyyz
90 -0.401381 1 Gd fyzz 89 0.392352 1 Gd fyyz
68 0.369302 1 Gd fyyy 71 -0.360994 1 Gd fzzz
78 0.185416 1 Gd fyyy 81 -0.181244 1 Gd fzzz
Vector 31 Occ=1.000000D+00 E=-5.190904D-01
MO Center= -7.1D-01, 4.2D-10, 4.2D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.947791 1 Gd fxyy 67 0.947791 1 Gd fxzz
62 -0.632373 1 Gd fxxx 75 0.475679 1 Gd fxyy
77 0.475679 1 Gd fxzz 85 0.356029 1 Gd fxyy
87 0.356030 1 Gd fxzz 72 -0.317702 1 Gd fxxx
82 -0.220124 1 Gd fxxx 95 0.143551 1 Gd fxyy
Vector 32 Occ=1.000000D+00 E=-5.188183D-01
MO Center= -8.7D-01, 3.8D-09, 3.8D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.530714 1 Gd fxyz 76 1.271188 1 Gd fxyz
86 0.914909 1 Gd fxyz 96 0.381085 1 Gd fxyz
Vector 33 Occ=1.000000D+00 E=-5.188169D-01
MO Center= -8.7D-01, 3.8D-09, 3.8D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.265356 1 Gd fxyy 67 -1.265356 1 Gd fxzz
75 0.635594 1 Gd fxyy 77 -0.635594 1 Gd fxzz
85 0.457455 1 Gd fxyy 87 -0.457455 1 Gd fxzz
95 0.190543 1 Gd fxyy 97 -0.190543 1 Gd fxzz
Vector 34 Occ=1.000000D+00 E=-5.180170D-01
MO Center= -8.4D-01, -4.9D-09, -4.9D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.124357 1 Gd fxxy 64 1.121920 1 Gd fxxz
73 0.564980 1 Gd fxxy 74 0.563756 1 Gd fxxz
83 0.408300 1 Gd fxxy 84 0.407415 1 Gd fxxz
68 -0.281111 1 Gd fyyy 69 -0.280681 1 Gd fyyz
70 -0.281291 1 Gd fyzz 71 -0.280501 1 Gd fzzz
Vector 35 Occ=1.000000D+00 E=-5.180170D-01
MO Center= -8.4D-01, -2.4D-09, -2.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.121920 1 Gd fxxy 64 -1.124357 1 Gd fxxz
73 0.563756 1 Gd fxxy 74 -0.564980 1 Gd fxxz
83 0.407415 1 Gd fxxy 84 -0.408300 1 Gd fxxz
68 -0.280501 1 Gd fyyy 69 0.281291 1 Gd fyyz
70 -0.280682 1 Gd fyzz 71 0.281111 1 Gd fzzz
Vector 36 Occ=1.000000D+00 E=-4.736364D-01
MO Center= 6.8D-01, -3.4D-09, -3.4D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.683913 1 Gd dxx 6 -0.524351 1 Gd s
105 -0.357129 1 Gd gxxyy 107 -0.357129 1 Gd gxxzz
8 -0.350802 1 Gd s 53 0.324853 1 Gd dyy
55 0.324853 1 Gd dzz 130 -0.294331 2 Br px
5 0.279978 1 Gd s 133 -0.272040 2 Br px
Vector 37 Occ=1.000000D+00 E=-4.340717D-01
MO Center= 1.4D+00, 1.3D-09, 1.3D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.343986 1 Gd dxy 52 0.341955 1 Gd dxz
131 0.272192 2 Br py 132 0.270585 2 Br pz
134 0.230841 2 Br py 135 0.229477 2 Br pz
137 0.157888 2 Br py 138 0.156956 2 Br pz
63 -0.133603 1 Gd fxxy 64 -0.132814 1 Gd fxxz
Vector 38 Occ=1.000000D+00 E=-4.340717D-01
MO Center= 1.4D+00, 3.4D-10, 3.6D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.343986 1 Gd dxz 51 0.341955 1 Gd dxy
132 -0.272192 2 Br pz 131 0.270585 2 Br py
135 -0.230841 2 Br pz 134 0.229477 2 Br py
138 -0.157888 2 Br pz 137 0.156956 2 Br py
64 0.133603 1 Gd fxxz 63 -0.132814 1 Gd fxxy
Vector 39 Occ=1.000000D+00 E=-3.914918D-01
MO Center= -5.1D-01, -9.7D-09, -9.7D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.916123 1 Gd s 53 -0.853439 1 Gd dyy
55 -0.853439 1 Gd dzz 114 0.595667 1 Gd gyyzz
105 0.419963 1 Gd gxxyy 107 0.419963 1 Gd gxxzz
3 0.415637 1 Gd s 1 -0.402390 1 Gd s
8 0.400644 1 Gd s 5 -0.373710 1 Gd s
Vector 40 Occ=0.000000D+00 E=-3.040030D-01
MO Center= -8.6D-01, 2.2D-09, 2.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.906467 1 Gd dyy 55 -0.906467 1 Gd dzz
59 0.362262 1 Gd dyy 61 -0.362262 1 Gd dzz
105 -0.271407 1 Gd gxxyy 107 0.271407 1 Gd gxxzz
112 -0.258866 1 Gd gyyyy 116 0.258866 1 Gd gzzzz
35 -0.192862 1 Gd dyy 37 0.192862 1 Gd dzz
Vector 41 Occ=0.000000D+00 E=-3.040027D-01
MO Center= -8.6D-01, 1.6D-09, 1.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.812939 1 Gd dyz 60 0.724523 1 Gd dyz
106 -0.542816 1 Gd gxxyz 113 -0.517736 1 Gd gyyyz
115 -0.517736 1 Gd gyzzz 36 -0.385724 1 Gd dyz
48 0.143714 1 Gd dyz 96 -0.041654 1 Gd fxyz
66 0.036327 1 Gd fxyz
Vector 42 Occ=0.000000D+00 E=-2.833333D-01
MO Center= -8.1D-01, -1.8D-08, -1.8D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.210627 1 Gd dxy 52 1.203703 1 Gd dxz
57 0.518622 1 Gd dxy 58 0.515657 1 Gd dxz
103 -0.354252 1 Gd gxxxy 104 -0.352226 1 Gd gxxxz
108 -0.342480 1 Gd gxyyy 110 -0.342481 1 Gd gxyzz
109 -0.340522 1 Gd gxyyz 111 -0.340522 1 Gd gxzzz
Vector 43 Occ=0.000000D+00 E=-2.833333D-01
MO Center= -8.1D-01, -4.7D-11, -1.5D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.210627 1 Gd dxz 51 1.203703 1 Gd dxy
58 -0.518622 1 Gd dxz 57 0.515657 1 Gd dxy
104 0.354252 1 Gd gxxxz 103 -0.352226 1 Gd gxxxy
109 0.342481 1 Gd gxyyz 111 0.342480 1 Gd gxzzz
108 -0.340522 1 Gd gxyyy 110 -0.340522 1 Gd gxyzz
Vector 44 Occ=0.000000D+00 E=-2.598318D-01
MO Center= -1.1D+00, -5.3D-09, -5.3D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.965452 1 Gd dxx 56 0.502053 1 Gd dxx
6 -0.353832 1 Gd s 123 0.343842 2 Br s
20 0.286744 1 Gd px 102 -0.279654 1 Gd gxxxx
26 -0.249850 1 Gd px 29 -0.236820 1 Gd px
105 -0.235125 1 Gd gxxyy 107 -0.235125 1 Gd gxxzz
Vector 45 Occ=0.000000D+00 E=-2.036603D-01
MO Center= -1.6D+00, 9.5D-07, 9.5D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.521028 1 Gd s 6 1.279504 1 Gd s
50 -0.937898 1 Gd dxx 53 -0.852254 1 Gd dyy
55 -0.852254 1 Gd dzz 3 0.633511 1 Gd s
105 0.629083 1 Gd gxxyy 107 0.629083 1 Gd gxxzz
114 0.606429 1 Gd gyyzz 1 -0.514203 1 Gd s
Vector 46 Occ=0.000000D+00 E=-1.936595D-01
MO Center= -8.0D-01, 8.7D-09, -1.1D-08, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.508028 1 Gd pz 27 0.497871 1 Gd py
31 -0.360081 1 Gd pz 30 0.352882 1 Gd py
52 -0.326323 1 Gd dxz 51 0.319799 1 Gd dxy
22 0.159408 1 Gd pz 21 -0.156221 1 Gd py
16 0.107577 1 Gd pz 15 -0.105427 1 Gd py
Vector 47 Occ=0.000000D+00 E=-1.936595D-01
MO Center= -8.0D-01, -9.7D-07, -9.5D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.508028 1 Gd py 28 0.497871 1 Gd pz
30 0.360081 1 Gd py 31 0.352882 1 Gd pz
51 0.326323 1 Gd dxy 52 0.319799 1 Gd dxz
21 -0.159408 1 Gd py 22 -0.156221 1 Gd pz
15 -0.107577 1 Gd py 16 -0.105427 1 Gd pz
Vector 48 Occ=0.000000D+00 E=-1.268749D-01
MO Center= 8.9D-01, 7.3D-09, 7.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.000256 1 Gd s 29 0.928040 1 Gd px
122 -0.780033 2 Br s 26 0.610901 1 Gd px
50 0.535979 1 Gd dxx 56 0.469186 1 Gd dxx
136 0.444441 2 Br px 123 -0.382577 2 Br s
139 0.269722 2 Br px 120 -0.218466 2 Br s
Vector 49 Occ=0.000000D+00 E=-7.287320D-02
MO Center= -2.5D+00, 3.7D-07, 3.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.585946 1 Gd s 10 -2.835685 1 Gd s
53 -2.538516 1 Gd dyy 55 -2.538516 1 Gd dzz
50 -2.362413 1 Gd dxx 59 -1.953106 1 Gd dyy
61 -1.953106 1 Gd dzz 56 -1.884998 1 Gd dxx
114 1.422559 1 Gd gyyzz 105 1.368234 1 Gd gxxyy
Vector 50 Occ=0.000000D+00 E=-6.116089D-02
MO Center= 2.0D+00, -1.2D-07, -1.6D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.125366 2 Br pz 140 0.846677 2 Br py
138 -0.481348 2 Br pz 132 -0.443605 2 Br pz
28 -0.389017 1 Gd pz 137 -0.362146 2 Br py
131 -0.333749 2 Br py 52 -0.306854 1 Gd dxz
27 -0.292679 1 Gd py 51 -0.230864 1 Gd dxy
Vector 51 Occ=0.000000D+00 E=-6.116089D-02
MO Center= 2.0D+00, -2.2D-08, 1.7D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.125366 2 Br py 141 -0.846677 2 Br pz
137 -0.481348 2 Br py 131 -0.443605 2 Br py
27 -0.389017 1 Gd py 138 0.362146 2 Br pz
132 0.333749 2 Br pz 51 -0.306854 1 Gd dxy
28 0.292679 1 Gd pz 52 0.230864 1 Gd dxz
Vector 52 Occ=0.000000D+00 E=-5.260700D-02
MO Center= 9.5D-01, -3.9D-08, -3.9D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.291534 2 Br s 10 -2.205939 1 Gd s
29 -1.895552 1 Gd px 160 -0.852920 2 Br dxx
130 -0.719266 2 Br px 163 -0.665299 2 Br dyy
165 -0.665299 2 Br dzz 53 0.513695 1 Gd dyy
55 0.513695 1 Gd dzz 136 -0.490310 2 Br px
Vector 53 Occ=0.000000D+00 E=-3.687281D-02
MO Center= -1.4D+00, -1.7D-08, -3.6D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.882049 1 Gd pz 28 -1.531396 1 Gd pz
141 -0.947868 2 Br pz 52 0.400206 1 Gd dxz
19 0.302658 1 Gd pz 138 0.293806 2 Br pz
89 0.277032 1 Gd fyyz 91 0.277033 1 Gd fzzz
84 0.274069 1 Gd fxxz 94 0.240622 1 Gd fxxz
Vector 54 Occ=0.000000D+00 E=-3.687281D-02
MO Center= -1.4D+00, -3.3D-07, 1.6D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.882049 1 Gd py 27 -1.531396 1 Gd py
140 -0.947868 2 Br py 51 0.400206 1 Gd dxy
18 0.302658 1 Gd py 137 0.293806 2 Br py
88 0.277033 1 Gd fyyy 90 0.277032 1 Gd fyzz
83 0.274069 1 Gd fxxy 93 0.240622 1 Gd fxxy
Vector 55 Occ=0.000000D+00 E=-3.391918D-02
MO Center= 2.0D+00, 2.0D-07, 2.0D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.374079 2 Br s 9 -4.270660 1 Gd s
139 -2.564211 2 Br px 10 -2.494018 1 Gd s
29 -2.047063 1 Gd px 56 1.404041 1 Gd dxx
122 -1.282620 2 Br s 53 1.183463 1 Gd dyy
55 1.183463 1 Gd dzz 50 1.143029 1 Gd dxx
Vector 56 Occ=0.000000D+00 E=-1.967272D-03
MO Center= 1.4D+00, 1.3D-10, 9.7D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.752575 2 Br dyy 165 -0.752575 2 Br dzz
53 -0.594521 1 Gd dyy 55 0.594521 1 Gd dzz
105 0.253388 1 Gd gxxyy 107 -0.253388 1 Gd gxxzz
112 0.230020 1 Gd gyyyy 116 -0.230020 1 Gd gzzzz
95 0.121009 1 Gd fxyy 97 -0.121009 1 Gd fxzz
Vector 57 Occ=0.000000D+00 E=-1.967265D-03
MO Center= 1.4D+00, 7.8D-12, 1.5D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.505149 2 Br dyz 54 -1.189057 1 Gd dyz
106 0.506783 1 Gd gxxyz 113 0.460050 1 Gd gyyyz
115 0.460050 1 Gd gyzzz 96 0.242017 1 Gd fxyz
60 0.226514 1 Gd dyz 152 0.209436 2 Br dyz
146 -0.179478 2 Br dyz 180 -0.169372 2 Br fxyz
Vector 58 Occ=0.000000D+00 E= 8.398825D-03
MO Center= 2.2D-01, -2.5D-08, -2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.058002 1 Gd s 26 3.027279 1 Gd px
136 1.849336 2 Br px 122 -1.367041 2 Br s
29 -1.138369 1 Gd px 53 -0.851180 1 Gd dyy
55 -0.851180 1 Gd dzz 130 0.636313 2 Br px
10 -0.608502 1 Gd s 114 0.582330 1 Gd gyyzz
Vector 59 Occ=0.000000D+00 E= 7.280762D-02
MO Center= 1.3D+00, -1.1D-07, -1.1D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.377291 2 Br dxy 162 1.371301 2 Br dxz
51 1.144196 1 Gd dxy 52 1.139220 1 Gd dxz
27 0.826929 1 Gd py 28 0.823332 1 Gd pz
103 -0.419129 1 Gd gxxxy 104 -0.417306 1 Gd gxxxz
108 -0.405333 1 Gd gxyyy 109 -0.403570 1 Gd gxyyz
Vector 60 Occ=0.000000D+00 E= 7.280762D-02
MO Center= 1.3D+00, 4.4D-10, -1.8D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.371301 2 Br dxy 162 -1.377291 2 Br dxz
51 1.139220 1 Gd dxy 52 -1.144196 1 Gd dxz
27 0.823332 1 Gd py 28 -0.826929 1 Gd pz
103 -0.417306 1 Gd gxxxy 104 0.419129 1 Gd gxxxz
108 -0.403570 1 Gd gxyyy 109 0.405332 1 Gd gxyyz
Vector 61 Occ=0.000000D+00 E= 9.039941D-02
MO Center= -1.3D+00, 9.0D-08, 9.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.938258 1 Gd s 53 -10.761241 1 Gd dyy
55 -10.761241 1 Gd dzz 50 -10.262272 1 Gd dxx
56 -9.131866 1 Gd dxx 59 -8.958787 1 Gd dyy
61 -8.958787 1 Gd dzz 8 7.385266 1 Gd s
114 5.713435 1 Gd gyyzz 105 5.532447 1 Gd gxxyy
Vector 62 Occ=0.000000D+00 E= 1.075155D-01
MO Center= -7.8D-01, -4.5D-10, -4.7D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.938395 1 Gd dyy 55 -1.938395 1 Gd dzz
59 -1.044261 1 Gd dyy 61 1.044261 1 Gd dzz
112 -0.788650 1 Gd gyyyy 116 0.788650 1 Gd gzzzz
105 -0.782219 1 Gd gxxyy 107 0.782219 1 Gd gxxzz
163 0.317815 2 Br dyy 165 -0.317815 2 Br dzz
Vector 63 Occ=0.000000D+00 E= 1.075158D-01
MO Center= -7.8D-01, -7.3D-10, -7.2D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.876842 1 Gd dyz 60 -2.088523 1 Gd dyz
113 -1.577334 1 Gd gyyyz 115 -1.577334 1 Gd gyzzz
106 -1.564471 1 Gd gxxyz 164 0.635630 2 Br dyz
48 -0.440384 1 Gd dyz 36 -0.363168 1 Gd dyz
96 0.243522 1 Gd fxyz 180 -0.162886 2 Br fxyz
Vector 64 Occ=0.000000D+00 E= 1.190427D-01
MO Center= 2.5D+00, -1.6D-09, -1.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.568567 1 Gd s 123 -6.254233 2 Br s
26 5.140252 1 Gd px 139 3.037637 2 Br px
160 -2.206859 2 Br dxx 56 2.148031 1 Gd dxx
136 2.117148 2 Br px 10 1.298652 1 Gd s
130 -1.081482 2 Br px 59 -1.053381 1 Gd dyy
Vector 65 Occ=0.000000D+00 E= 1.515218D-01
MO Center= -2.9D-01, 6.9D-08, 7.2D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.167755 1 Gd dxz 51 2.067495 1 Gd dxy
58 -1.952499 1 Gd dxz 57 -1.862195 1 Gd dxy
132 -0.960587 2 Br pz 131 -0.916159 2 Br py
104 -0.873587 1 Gd gxxxz 178 0.874912 2 Br fxxz
141 0.860591 2 Br pz 103 -0.833183 1 Gd gxxxy
Vector 66 Occ=0.000000D+00 E= 1.515218D-01
MO Center= -2.9D-01, 1.2D-09, -1.3D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.167755 1 Gd dxy 52 -2.067495 1 Gd dxz
57 -1.952499 1 Gd dxy 58 1.862195 1 Gd dxz
131 -0.960587 2 Br py 132 0.916159 2 Br pz
103 -0.873587 1 Gd gxxxy 177 0.874912 2 Br fxxy
140 0.860591 2 Br py 104 0.833183 1 Gd gxxxz
Vector 67 Occ=0.000000D+00 E= 1.674493D-01
MO Center= 9.0D-01, -3.6D-07, -3.7D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 11.658553 2 Br s 163 -3.443978 2 Br dyy
165 -3.443978 2 Br dzz 160 -3.259281 2 Br dxx
10 -2.890085 1 Gd s 139 -1.818349 2 Br px
26 1.691502 1 Gd px 29 -1.537656 1 Gd px
56 1.394867 1 Gd dxx 136 1.353521 2 Br px
Vector 68 Occ=0.000000D+00 E= 1.709010D-01
MO Center= 1.2D+00, 3.0D-07, 3.2D-07, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.256396 2 Br pz 137 3.002745 2 Br py
132 2.026595 2 Br pz 131 1.868737 2 Br py
183 -1.551725 2 Br fyyz 185 -1.551725 2 Br fzzz
182 -1.430856 2 Br fyyy 184 -1.430856 2 Br fyzz
178 -1.391760 2 Br fxxz 177 -1.283351 2 Br fxxy
Vector 69 Occ=0.000000D+00 E= 1.709010D-01
MO Center= 1.2D+00, 1.2D-08, -1.2D-08, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 3.256396 2 Br py 138 -3.002745 2 Br pz
131 2.026595 2 Br py 132 -1.868737 2 Br pz
182 -1.551725 2 Br fyyy 184 -1.551725 2 Br fyzz
183 1.430856 2 Br fyyz 185 1.430856 2 Br fzzz
177 -1.391760 2 Br fxxy 178 1.283351 2 Br fxxz
Vector 70 Occ=0.000000D+00 E= 1.935759D-01
MO Center= -1.3D-01, 2.1D-08, 2.1D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.612509 1 Gd s 123 -8.098944 2 Br s
50 -4.688070 1 Gd dxx 59 -3.436833 1 Gd dyy
61 -3.436833 1 Gd dzz 160 2.776137 2 Br dxx
53 -2.649709 1 Gd dyy 55 -2.649709 1 Gd dzz
8 2.036223 1 Gd s 29 2.029706 1 Gd px
Vector 71 Occ=0.000000D+00 E= 2.933912D-01
MO Center= 1.2D-01, -4.1D-08, -4.1D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.227096 2 Br px 26 11.389605 1 Gd px
56 8.571141 1 Gd dxx 122 -7.850438 2 Br s
160 -5.979873 2 Br dxx 53 4.204043 1 Gd dyy
55 4.204043 1 Gd dzz 50 3.670206 1 Gd dxx
179 -3.126529 2 Br fxyy 181 -3.126529 2 Br fxzz
Vector 72 Occ=0.000000D+00 E= 3.695412D-01
MO Center= 2.5D-01, 5.3D-08, 5.2D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.692649 1 Gd py 22 2.685034 1 Gd pz
93 -1.879396 1 Gd fxxy 94 -1.874081 1 Gd fxxz
24 1.703657 1 Gd py 25 1.698839 1 Gd pz
88 -1.546716 1 Gd fyyy 89 -1.542341 1 Gd fyyz
90 -1.546715 1 Gd fyzz 91 -1.542342 1 Gd fzzz
Vector 73 Occ=0.000000D+00 E= 3.695412D-01
MO Center= 2.5D-01, -3.0D-10, -9.0D-11, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.685034 1 Gd py 22 -2.692649 1 Gd pz
93 -1.874081 1 Gd fxxy 94 1.879396 1 Gd fxxz
24 1.698839 1 Gd py 25 -1.703657 1 Gd pz
88 -1.542342 1 Gd fyyy 89 1.546715 1 Gd fyyz
90 -1.542341 1 Gd fyzz 91 1.546716 1 Gd fzzz
Vector 74 Occ=0.000000D+00 E= 4.050532D-01
MO Center= 1.3D+00, 3.2D-09, 3.1D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.677792 1 Gd s 136 7.217953 2 Br px
26 5.192657 1 Gd px 123 -4.572384 2 Br s
160 -4.559470 2 Br dxx 8 -3.926945 1 Gd s
59 -2.878359 1 Gd dyy 61 -2.878359 1 Gd dzz
20 -2.438448 1 Gd px 53 2.145178 1 Gd dyy
Vector 75 Occ=0.000000D+00 E= 4.054246D-01
MO Center= 7.4D-01, 7.4D-10, 7.4D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.228581 1 Gd fxyy 97 -1.228581 1 Gd fxzz
179 -0.848328 2 Br fxyy 181 0.848328 2 Br fxzz
163 -0.706587 2 Br dyy 165 0.706587 2 Br dzz
157 0.666770 2 Br dyy 159 -0.666770 2 Br dzz
65 -0.294947 1 Gd fxyy 67 0.294947 1 Gd fxzz
Vector 76 Occ=0.000000D+00 E= 4.054248D-01
MO Center= 7.4D-01, 6.5D-10, 6.5D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.457150 1 Gd fxyz 180 -1.696654 2 Br fxyz
164 -1.413181 2 Br dyz 158 1.333549 2 Br dyz
66 -0.589890 1 Gd fxyz 86 -0.263175 1 Gd fxyz
60 0.226113 1 Gd dyz 170 0.191319 2 Br fxyz
146 -0.172780 2 Br dyz 76 -0.140833 1 Gd fxyz
Vector 77 Occ=0.000000D+00 E= 4.190496D-01
MO Center= 9.5D-01, 4.8D-10, 4.8D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.987681 1 Gd fxyy 97 -0.987681 1 Gd fxzz
157 -0.912866 2 Br dyy 159 0.912866 2 Br dzz
163 0.669237 2 Br dyy 165 -0.669237 2 Br dzz
179 -0.458591 2 Br fxyy 181 0.458591 2 Br fxzz
65 -0.245306 1 Gd fxyy 67 0.245306 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 4.190497D-01
MO Center= 9.5D-01, 3.6D-10, 3.7D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.975373 1 Gd fxyz 158 -1.825725 2 Br dyz
164 1.338467 2 Br dyz 180 -0.917192 2 Br fxyz
66 -0.490615 1 Gd fxyz 146 0.304981 2 Br dyz
60 -0.234879 1 Gd dyz 86 -0.200913 1 Gd fxyz
152 -0.168064 2 Br dyz 170 0.144480 2 Br fxyz
Vector 79 Occ=0.000000D+00 E= 4.259125D-01
MO Center= -7.6D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.768600 1 Gd fyyz 100 -1.592835 1 Gd fyzz
101 -0.589474 1 Gd fzzz 98 0.530891 1 Gd fyyy
69 -0.408846 1 Gd fyyz 70 0.368215 1 Gd fyzz
183 0.365031 2 Br fyyz 184 -0.328754 2 Br fyzz
89 -0.192386 1 Gd fyyz 90 0.173266 1 Gd fyzz
Vector 80 Occ=0.000000D+00 E= 4.259125D-01
MO Center= -7.6D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.768600 1 Gd fyzz 99 1.592835 1 Gd fyyz
98 -0.589474 1 Gd fyyy 101 -0.530891 1 Gd fzzz
70 -0.408846 1 Gd fyzz 69 -0.368215 1 Gd fyyz
184 0.365031 2 Br fyzz 183 0.328754 2 Br fyyz
90 -0.192386 1 Gd fyzz 89 -0.173266 1 Gd fyyz
Vector 81 Occ=0.000000D+00 E= 4.370804D-01
MO Center= 3.3D-01, -4.3D-09, 2.9D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.887112 1 Gd pz 21 2.687704 1 Gd py
28 -1.888989 1 Gd pz 25 -1.863128 1 Gd pz
99 1.824436 1 Gd fyyz 101 1.824493 1 Gd fzzz
27 1.758519 1 Gd py 162 -1.743262 2 Br dxz
24 1.734444 1 Gd py 84 1.714911 1 Gd fxxz
Vector 82 Occ=0.000000D+00 E= 4.370804D-01
MO Center= 3.3D-01, 1.0D-07, 9.7D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.887112 1 Gd py 22 2.687704 1 Gd pz
27 1.888989 1 Gd py 24 1.863128 1 Gd py
98 -1.824493 1 Gd fyyy 100 -1.824436 1 Gd fyzz
28 1.758519 1 Gd pz 161 1.743262 2 Br dxy
25 1.734444 1 Gd pz 83 -1.714911 1 Gd fxxy
Vector 83 Occ=0.000000D+00 E= 4.490675D-01
MO Center= -1.4D+00, -1.4D-07, -1.4D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 24.926949 1 Gd s 56 -9.124389 1 Gd dxx
59 -8.100728 1 Gd dyy 61 -8.100728 1 Gd dzz
53 -4.312435 1 Gd dyy 55 -4.312435 1 Gd dzz
50 -4.220682 1 Gd dxx 20 3.173908 1 Gd px
136 -2.813753 2 Br px 10 -2.341854 1 Gd s
Vector 84 Occ=0.000000D+00 E= 5.355802D-01
MO Center= 8.0D-01, -2.2D-09, -2.2D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.367042 1 Gd px 123 -3.873060 2 Br s
20 3.365872 1 Gd px 95 -2.782145 1 Gd fxyy
97 -2.782145 1 Gd fxzz 130 -2.401899 2 Br px
56 2.318836 1 Gd dxx 23 2.280412 1 Gd px
82 -2.006024 1 Gd fxxx 85 -1.932191 1 Gd fxyy
Vector 85 Occ=0.000000D+00 E= 5.656727D-01
MO Center= 6.2D-01, 9.7D-09, 9.7D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.267576 2 Br fxxy 178 1.264848 2 Br fxxz
131 -0.962579 2 Br py 132 -0.960508 2 Br pz
155 0.954620 2 Br dxy 156 0.952565 2 Br dxz
93 0.895247 1 Gd fxxy 94 0.893321 1 Gd fxxz
161 -0.635931 2 Br dxy 162 -0.634563 2 Br dxz
Vector 86 Occ=0.000000D+00 E= 5.656727D-01
MO Center= 6.2D-01, -1.0D-10, 9.0D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.264848 2 Br fxxy 178 -1.267576 2 Br fxxz
131 -0.960508 2 Br py 132 0.962579 2 Br pz
155 0.952565 2 Br dxy 156 -0.954620 2 Br dxz
93 0.893321 1 Gd fxxy 94 -0.895247 1 Gd fxxz
161 -0.634563 2 Br dxy 162 0.635931 2 Br dxz
Vector 87 Occ=0.000000D+00 E= 5.869128D-01
MO Center= 1.6D+00, -1.5D-10, -1.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.536213 2 Br fyyz 185 -0.845401 2 Br fzzz
99 -0.543842 1 Gd fyyz 173 -0.299380 2 Br fyyz
109 0.238005 1 Gd gxyyz 101 0.181282 1 Gd fzzz
69 0.123635 1 Gd fyyz 175 0.099796 2 Br fzzz
184 -0.085761 2 Br fyzz 111 -0.079338 1 Gd gxzzz
Vector 88 Occ=0.000000D+00 E= 5.869128D-01
MO Center= 1.6D+00, -1.5D-10, -1.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.536213 2 Br fyzz 182 -0.845401 2 Br fyyy
100 -0.543842 1 Gd fyzz 174 -0.299380 2 Br fyzz
110 0.238005 1 Gd gxyzz 98 0.181282 1 Gd fyyy
70 0.123635 1 Gd fyzz 172 0.099796 2 Br fyyy
183 0.085761 2 Br fyyz 108 -0.079338 1 Gd gxyyy
Vector 89 Occ=0.000000D+00 E= 6.832529D-01
MO Center= 8.5D-01, 3.6D-11, 3.6D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.916170 2 Br fxyy 181 -1.916170 2 Br fxzz
95 1.309428 1 Gd fxyy 97 -1.309428 1 Gd fxzz
105 -0.283296 1 Gd gxxyy 107 0.283296 1 Gd gxxzz
65 -0.265077 1 Gd fxyy 67 0.265077 1 Gd fxzz
163 -0.243272 2 Br dyy 165 0.243272 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 6.832530D-01
MO Center= 8.5D-01, 7.9D-11, 7.8D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.832339 2 Br fxyz 96 2.618858 1 Gd fxyz
106 -0.566576 1 Gd gxxyz 66 -0.530153 1 Gd fxyz
164 -0.486545 2 Br dyz 60 0.477442 1 Gd dyz
170 -0.344982 2 Br fxyz 158 0.229464 2 Br dyz
54 -0.223705 1 Gd dyz 113 0.194637 1 Gd gyyyz
Vector 91 Occ=0.000000D+00 E= 7.609201D-01
MO Center= 2.1D-01, 5.0D-08, 5.0D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.295703 2 Br s 56 3.791656 1 Gd dxx
26 3.636494 1 Gd px 160 -3.501881 2 Br dxx
163 -3.259883 2 Br dyy 165 -3.259883 2 Br dzz
122 3.053115 2 Br s 136 3.036348 2 Br px
154 -2.772982 2 Br dxx 121 -2.326555 2 Br s
Vector 92 Occ=0.000000D+00 E= 7.821303D-01
MO Center= 1.7D+00, -3.1D-08, -3.1D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.308462 2 Br py 132 7.253727 2 Br pz
182 -3.951705 2 Br fyyy 184 -3.951705 2 Br fyzz
183 -3.922110 2 Br fyyz 185 -3.922110 2 Br fzzz
128 3.838832 2 Br py 129 3.810082 2 Br pz
137 3.608382 2 Br py 138 3.581358 2 Br pz
Vector 93 Occ=0.000000D+00 E= 7.821303D-01
MO Center= 1.7D+00, 1.9D-11, -2.1D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.308462 2 Br pz 131 7.253727 2 Br py
183 3.951705 2 Br fyyz 185 3.951705 2 Br fzzz
182 -3.922110 2 Br fyyy 184 -3.922110 2 Br fyzz
129 -3.838832 2 Br pz 128 3.810082 2 Br py
138 -3.608382 2 Br pz 137 3.581358 2 Br py
Vector 94 Occ=0.000000D+00 E= 8.161266D-01
MO Center= 1.9D+00, -2.6D-08, -2.6D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.041599 2 Br s 130 -7.898410 2 Br px
123 7.297176 2 Br s 136 -6.016335 2 Br px
176 4.916571 2 Br fxxx 127 -4.135849 2 Br px
179 3.837324 2 Br fxyy 181 3.837324 2 Br fxzz
121 -3.643354 2 Br s 26 -3.191209 1 Gd px
Vector 95 Occ=0.000000D+00 E= 8.911274D-01
MO Center= 5.0D-01, 1.3D-08, 1.3D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 2.501960 2 Br fxxy 178 2.490518 2 Br fxxz
93 -2.214733 1 Gd fxxy 94 -2.204604 1 Gd fxxz
161 -1.435423 2 Br dxy 57 -1.424987 1 Gd dxy
162 -1.428858 2 Br dxz 58 -1.418471 1 Gd dxz
131 -0.803780 2 Br py 132 -0.800105 2 Br pz
Vector 96 Occ=0.000000D+00 E= 8.911274D-01
MO Center= 5.0D-01, -1.3D-10, 3.9D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 2.490518 2 Br fxxy 178 -2.501960 2 Br fxxz
93 -2.204604 1 Gd fxxy 94 2.214733 1 Gd fxxz
161 -1.428858 2 Br dxy 162 1.435423 2 Br dxz
57 -1.418471 1 Gd dxy 58 1.424987 1 Gd dxz
131 -0.800105 2 Br py 132 0.803780 2 Br pz
Vector 97 Occ=0.000000D+00 E= 9.054300D-01
MO Center= 1.1D+00, -5.3D-09, -5.4D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.515259 2 Br px 160 -6.885515 2 Br dxx
26 6.010425 1 Gd px 179 -5.959387 2 Br fxyy
181 -5.959387 2 Br fxzz 130 5.459709 2 Br px
56 4.116896 1 Gd dxx 123 4.113826 2 Br s
50 3.709413 1 Gd dxx 53 3.489424 1 Gd dyy
Vector 98 Occ=0.000000D+00 E= 1.045797D+00
MO Center= 5.3D-01, 1.2D-08, 1.2D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.853151 2 Br px 8 7.178731 1 Gd s
26 -5.704414 1 Gd px 53 -5.636666 1 Gd dyy
55 -5.636666 1 Gd dzz 123 5.184884 2 Br s
50 -4.714850 1 Gd dxx 56 -4.480268 1 Gd dxx
92 -4.402306 1 Gd fxxx 9 -3.964668 1 Gd s
Vector 99 Occ=0.000000D+00 E= 1.420023D+00
MO Center= -8.6D-01, -5.7D-10, -5.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 100 Occ=0.000000D+00 E= 1.420023D+00
MO Center= -8.6D-01, -5.6D-10, -5.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.347488 1 Gd gyyzz 112 -0.783941 1 Gd gyyyy
116 -0.783941 1 Gd gzzzz 8 -0.119743 1 Gd s
50 0.105489 1 Gd dxx 9 0.092901 1 Gd s
53 0.077405 1 Gd dyy 55 0.077405 1 Gd dzz
102 -0.072533 1 Gd gxxxx 105 -0.070167 1 Gd gxxyy
Vector 101 Occ=0.000000D+00 E= 1.422999D+00
MO Center= -1.4D-01, 6.9D-08, 6.9D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.339757 1 Gd s 50 -6.365701 1 Gd dxx
9 -5.346027 1 Gd s 114 5.192610 1 Gd gyyzz
53 -4.494519 1 Gd dyy 55 -4.494519 1 Gd dzz
102 4.422452 1 Gd gxxxx 105 3.843005 1 Gd gxxyy
107 3.843005 1 Gd gxxzz 20 3.360509 1 Gd px
Vector 102 Occ=0.000000D+00 E= 1.432801D+00
MO Center= -8.3D-01, -2.1D-10, -2.0D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.421401 1 Gd gxyzz 109 -3.096332 1 Gd gxyyz
108 -1.807122 1 Gd gxyyy 111 1.032104 1 Gd gxzzz
174 -0.219526 2 Br fyzz 173 0.125378 2 Br fyyz
172 0.073174 2 Br fyyy 175 -0.041792 2 Br fzzz
Vector 103 Occ=0.000000D+00 E= 1.432801D+00
MO Center= -8.3D-01, -2.0D-10, -2.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.421401 1 Gd gxyyz 110 3.096332 1 Gd gxyzz
111 -1.807122 1 Gd gxzzz 108 -1.032104 1 Gd gxyyy
173 -0.219526 2 Br fyyz 174 -0.125378 2 Br fyzz
175 0.073174 2 Br fzzz 172 0.041792 2 Br fyyy
Vector 104 Occ=0.000000D+00 E= 1.477557D+00
MO Center= -5.9D-01, 3.3D-10, 3.3D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.260504 1 Gd gxxyy 107 -3.260504 1 Gd gxxzz
112 -0.556449 1 Gd gyyyy 116 0.556449 1 Gd gzzzz
179 0.342780 2 Br fxyy 181 -0.342780 2 Br fxzz
151 -0.243818 2 Br dyy 153 0.243818 2 Br dzz
169 0.227376 2 Br fxyy 171 -0.227376 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 1.477557D+00
MO Center= -5.9D-01, 8.7D-11, 9.8D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.521039 1 Gd gxxyz 113 -1.112867 1 Gd gyyyz
115 -1.112867 1 Gd gyzzz 180 0.685559 2 Br fxyz
152 -0.487636 2 Br dyz 170 0.454754 2 Br fxyz
158 0.370178 2 Br dyz 164 -0.265039 2 Br dyz
96 0.254059 1 Gd fxyz 86 0.205911 1 Gd fxyz
Vector 106 Occ=0.000000D+00 E= 1.496812D+00
MO Center= -3.0D-01, 1.4D-07, 1.4D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.749095 1 Gd gxxxy 104 2.734954 1 Gd gxxxz
131 2.175756 2 Br py 132 2.164564 2 Br pz
24 2.097261 1 Gd py 25 2.086473 1 Gd pz
21 2.039549 1 Gd py 22 2.029058 1 Gd pz
177 -1.957933 2 Br fxxy 178 -1.947862 2 Br fxxz
Vector 107 Occ=0.000000D+00 E= 1.496812D+00
MO Center= -3.0D-01, -1.5D-09, -2.7D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.749095 1 Gd gxxxz 103 2.734954 1 Gd gxxxy
132 -2.175756 2 Br pz 131 2.164564 2 Br py
25 -2.097261 1 Gd pz 24 2.086473 1 Gd py
22 -2.039549 1 Gd pz 21 2.029058 1 Gd py
178 1.957933 2 Br fxxz 177 -1.947862 2 Br fxxy
Vector 108 Occ=0.000000D+00 E= 1.505096D+00
MO Center= -7.9D-01, -6.8D-08, -6.9D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.415834 1 Gd s 9 -10.815174 1 Gd s
105 9.027619 1 Gd gxxyy 107 9.027619 1 Gd gxxzz
53 -7.651812 1 Gd dyy 55 -7.651812 1 Gd dzz
114 7.542680 1 Gd gyyzz 122 7.423890 2 Br s
50 -6.409331 1 Gd dxx 59 3.837669 1 Gd dyy
Vector 109 Occ=0.000000D+00 E= 1.599427D+00
MO Center= -4.8D-01, 2.9D-07, 2.9D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.627658 1 Gd px 20 8.948069 1 Gd px
122 8.194389 2 Br s 82 -6.723634 1 Gd fxxx
85 -6.747082 1 Gd fxyy 87 -6.747082 1 Gd fxzz
92 -5.677760 1 Gd fxxx 9 5.469822 1 Gd s
95 -5.432018 1 Gd fxyy 97 -5.432018 1 Gd fxzz
Vector 110 Occ=0.000000D+00 E= 1.612715D+00
MO Center= -8.6D-01, -3.3D-07, -3.5D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 9.488264 1 Gd pz 24 8.938957 1 Gd py
22 7.828954 1 Gd pz 21 7.375709 1 Gd py
84 -5.855547 1 Gd fxxz 89 -5.752022 1 Gd fyyz
91 -5.752022 1 Gd fzzz 83 -5.516549 1 Gd fxxy
88 -5.419018 1 Gd fyyy 90 -5.419018 1 Gd fyzz
Vector 111 Occ=0.000000D+00 E= 1.612715D+00
MO Center= -8.6D-01, -9.4D-09, 1.1D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.488264 1 Gd py 25 -8.938957 1 Gd pz
21 7.828954 1 Gd py 22 -7.375709 1 Gd pz
83 -5.855547 1 Gd fxxy 88 -5.752022 1 Gd fyyy
90 -5.752022 1 Gd fyzz 84 5.516549 1 Gd fxxz
89 5.419018 1 Gd fyyz 91 5.419018 1 Gd fzzz
Vector 112 Occ=0.000000D+00 E= 1.675167D+00
MO Center= -6.2D-01, -1.7D-09, -1.7D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.252307 1 Gd dyy 49 -1.252307 1 Gd dzz
53 -0.662746 1 Gd dyy 55 0.662746 1 Gd dzz
151 0.429224 2 Br dyy 153 -0.429224 2 Br dzz
157 -0.392441 2 Br dyy 159 0.392441 2 Br dzz
59 0.389465 1 Gd dyy 61 -0.389465 1 Gd dzz
Vector 113 Occ=0.000000D+00 E= 1.675167D+00
MO Center= -6.2D-01, -1.5D-09, -1.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.504625 1 Gd dyz 54 -1.325541 1 Gd dyz
152 0.858451 2 Br dyz 158 -0.784886 2 Br dyz
60 0.778932 1 Gd dyz 36 -0.665811 1 Gd dyz
113 -0.665334 1 Gd gyyyz 115 -0.665334 1 Gd gyzzz
42 -0.557327 1 Gd dyz 170 -0.270293 2 Br fxyz
Vector 114 Occ=0.000000D+00 E= 1.683174D+00
MO Center= 4.0D-01, -1.7D-08, -1.7D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -1.332471 2 Br dxy 150 -1.329912 2 Br dxz
24 1.316239 1 Gd py 25 1.313711 1 Gd pz
155 1.259623 2 Br dxy 156 1.257204 2 Br dxz
21 1.130963 1 Gd py 22 1.128791 1 Gd pz
45 1.103841 1 Gd dxy 46 1.101722 1 Gd dxz
Vector 115 Occ=0.000000D+00 E= 1.683174D+00
MO Center= 4.0D-01, -1.3D-10, -1.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -1.329912 2 Br dxy 150 1.332471 2 Br dxz
24 1.313711 1 Gd py 25 -1.316239 1 Gd pz
155 1.257204 2 Br dxy 156 -1.259623 2 Br dxz
21 1.128791 1 Gd py 22 -1.130963 1 Gd pz
45 1.101722 1 Gd dxy 46 -1.103841 1 Gd dxz
Vector 116 Occ=0.000000D+00 E= 1.757978D+00
MO Center= 1.3D+00, -3.1D-10, -3.1D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.558393 2 Br dyz 158 -2.553283 2 Br dyz
106 2.381077 1 Gd gxxyz 164 1.081410 2 Br dyz
54 -0.835555 1 Gd dyz 113 0.820634 1 Gd gyyyz
115 0.820634 1 Gd gyzzz 146 -0.743304 2 Br dyz
48 -0.505822 1 Gd dyz 60 -0.326594 1 Gd dyz
Vector 117 Occ=0.000000D+00 E= 1.757978D+00
MO Center= 1.3D+00, -2.8D-10, -2.8D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.279197 2 Br dyy 153 -1.279197 2 Br dzz
157 -1.276642 2 Br dyy 159 1.276642 2 Br dzz
105 1.190536 1 Gd gxxyy 107 -1.190536 1 Gd gxxzz
163 0.540705 2 Br dyy 165 -0.540705 2 Br dzz
53 -0.417774 1 Gd dyy 55 0.417774 1 Gd dzz
Vector 118 Occ=0.000000D+00 E= 1.787231D+00
MO Center= 1.7D+00, -5.9D-12, -2.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.432652 2 Br fyyz 183 -2.304574 2 Br fyyz
175 -1.144228 2 Br fzzz 185 0.768182 2 Br fzzz
109 0.655226 1 Gd gxyyz 111 -0.218403 1 Gd gxzzz
89 0.150340 1 Gd fyyz 174 -0.088493 2 Br fyzz
69 -0.060536 1 Gd fyyz 184 0.059411 2 Br fyzz
Vector 119 Occ=0.000000D+00 E= 1.787231D+00
MO Center= 1.7D+00, -1.2D-12, -7.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.432652 2 Br fyzz 184 -2.304574 2 Br fyzz
172 -1.144228 2 Br fyyy 182 0.768182 2 Br fyyy
110 0.655226 1 Gd gxyzz 108 -0.218403 1 Gd gxyyy
90 0.150340 1 Gd fyzz 173 0.088493 2 Br fyyz
70 -0.060536 1 Gd fyzz 183 -0.059411 2 Br fyyz
Vector 120 Occ=0.000000D+00 E= 1.798814D+00
MO Center= 1.6D+00, -1.7D-07, -1.7D-07, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 66.123138 2 Br s 121 -21.291488 2 Br s
154 -20.694226 2 Br dxx 157 -19.643170 2 Br dyy
159 -19.643170 2 Br dzz 123 17.786015 2 Br s
160 -12.536966 2 Br dxx 163 -11.623776 2 Br dyy
165 -11.623776 2 Br dzz 8 -4.685274 1 Gd s
Vector 121 Occ=0.000000D+00 E= 1.813599D+00
MO Center= 1.6D+00, 2.9D-10, 2.9D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.834062 2 Br fxyy 171 -2.834062 2 Br fxzz
179 -2.075612 2 Br fxyy 181 2.075612 2 Br fxzz
105 -0.550876 1 Gd gxxyy 107 0.550876 1 Gd gxxzz
85 -0.279950 1 Gd fxyy 87 0.279950 1 Gd fxzz
95 -0.149994 1 Gd fxyy 97 0.149994 1 Gd fxzz
Vector 122 Occ=0.000000D+00 E= 1.813599D+00
MO Center= 1.6D+00, 2.5D-10, 2.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.668124 2 Br fxyz 180 -4.151224 2 Br fxyz
106 -1.101757 1 Gd gxxyz 86 -0.559901 1 Gd fxyz
96 -0.299987 1 Gd fxyz 66 0.250983 1 Gd fxyz
60 -0.183884 1 Gd dyz 76 0.140795 1 Gd fxyz
164 0.137873 2 Br dyz 48 0.124443 1 Gd dyz
Vector 123 Occ=0.000000D+00 E= 1.861721D+00
MO Center= 5.9D-01, 6.2D-08, 6.2D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.264657 2 Br s 154 -7.113608 2 Br dxx
123 6.542616 2 Br s 20 6.324003 1 Gd px
121 -6.187622 2 Br s 23 5.912971 1 Gd px
130 5.874794 2 Br px 157 -5.084733 2 Br dyy
159 -5.084733 2 Br dzz 82 -4.664285 1 Gd fxxx
Vector 124 Occ=0.000000D+00 E= 1.894905D+00
MO Center= 1.0D+00, -2.6D-08, -2.6D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.931969 1 Gd dxy 52 2.911916 1 Gd dxz
103 -2.542749 1 Gd gxxxy 104 -2.525358 1 Gd gxxxz
108 -2.531000 1 Gd gxyyy 110 -2.530999 1 Gd gxyzz
109 -2.513688 1 Gd gxyyz 111 -2.513690 1 Gd gxzzz
167 -2.257741 2 Br fxxy 177 2.268311 2 Br fxxy
Vector 125 Occ=0.000000D+00 E= 1.894905D+00
MO Center= 1.0D+00, -1.4D-10, -5.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.931969 1 Gd dxz 51 2.911916 1 Gd dxy
104 2.542749 1 Gd gxxxz 103 -2.525358 1 Gd gxxxy
109 2.530999 1 Gd gxyyz 111 2.531000 1 Gd gxzzz
108 -2.513690 1 Gd gxyyy 110 -2.513688 1 Gd gxyzz
168 2.257741 2 Br fxxz 178 -2.268311 2 Br fxxz
Vector 126 Occ=0.000000D+00 E= 1.959558D+00
MO Center= 8.6D-01, 5.4D-08, 5.3D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.885949 1 Gd gxxxy 104 2.867526 1 Gd gxxxz
51 -2.281044 1 Gd dxy 52 -2.266482 1 Gd dxz
155 1.523228 2 Br dxy 156 1.513504 2 Br dxz
167 -1.369737 2 Br fxxy 168 -1.360993 2 Br fxxz
108 1.244981 1 Gd gxyyy 110 1.244980 1 Gd gxyzz
Vector 127 Occ=0.000000D+00 E= 1.959558D+00
MO Center= 8.6D-01, -7.5D-10, 1.6D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.885949 1 Gd gxxxz 103 2.867526 1 Gd gxxxy
52 2.281044 1 Gd dxz 51 -2.266482 1 Gd dxy
156 -1.523228 2 Br dxz 155 1.513504 2 Br dxy
168 1.369737 2 Br fxxz 167 -1.360993 2 Br fxxy
109 -1.244980 1 Gd gxyyz 111 -1.244981 1 Gd gxzzz
Vector 128 Occ=0.000000D+00 E= 2.057121D+00
MO Center= 1.3D+00, -1.8D-08, -1.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.838658 2 Br s 130 -9.789463 2 Br px
136 -8.641107 2 Br px 8 7.144291 1 Gd s
121 -6.958921 2 Br s 157 -6.652634 2 Br dyy
159 -6.652634 2 Br dzz 123 6.510706 2 Br s
179 6.491312 2 Br fxyy 181 6.491312 2 Br fxzz
Vector 129 Occ=0.000000D+00 E= 2.114792D+00
MO Center= 1.7D+00, -7.9D-10, -8.0D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.791954 2 Br pz 131 18.517570 2 Br py
129 10.773300 2 Br pz 128 10.615997 2 Br py
135 -6.327264 2 Br pz 134 -6.234878 2 Br py
183 -6.132514 2 Br fyyz 185 -6.132515 2 Br fzzz
182 -6.042974 2 Br fyyy 184 -6.042972 2 Br fyzz
Vector 130 Occ=0.000000D+00 E= 2.114792D+00
MO Center= 1.7D+00, 1.9D-10, -1.9D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.791954 2 Br py 132 -18.517570 2 Br pz
128 10.773300 2 Br py 129 -10.615997 2 Br pz
134 -6.327264 2 Br py 135 6.234878 2 Br pz
182 -6.132515 2 Br fyyy 184 -6.132514 2 Br fyzz
183 6.042972 2 Br fyyz 185 6.042974 2 Br fzzz
Vector 131 Occ=0.000000D+00 E= 2.156775D+00
MO Center= -8.6D-01, 3.1D-10, 3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.067653 1 Gd fyyz 99 -1.631235 1 Gd fyyz
91 -1.022524 1 Gd fzzz 69 -0.988099 1 Gd fyyz
90 0.684952 1 Gd fyzz 79 -0.630262 1 Gd fyyz
101 0.543749 1 Gd fzzz 100 -0.364226 1 Gd fyzz
71 0.329367 1 Gd fzzz 88 -0.228311 1 Gd fyyy
Vector 132 Occ=0.000000D+00 E= 2.156775D+00
MO Center= -8.6D-01, 2.9D-10, 3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.067653 1 Gd fyzz 100 -1.631235 1 Gd fyzz
88 -1.022524 1 Gd fyyy 70 -0.988099 1 Gd fyzz
89 -0.684952 1 Gd fyyz 80 -0.630262 1 Gd fyzz
98 0.543749 1 Gd fyyy 99 0.364226 1 Gd fyyz
68 0.329367 1 Gd fyyy 91 0.228311 1 Gd fzzz
Vector 133 Occ=0.000000D+00 E= 2.214999D+00
MO Center= -8.1D-01, 2.5D-10, 2.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.162388 1 Gd fxyz 96 -3.094210 1 Gd fxyz
66 -1.627786 1 Gd fxyz 180 -1.330862 2 Br fxyz
76 -1.025302 1 Gd fxyz 170 0.967551 2 Br fxyz
106 -0.490815 1 Gd gxxyz 113 0.248672 1 Gd gyyyz
115 0.248672 1 Gd gyzzz 54 -0.184691 1 Gd dyz
Vector 134 Occ=0.000000D+00 E= 2.214999D+00
MO Center= -8.1D-01, 2.7D-10, 2.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.581194 1 Gd fxyy 87 -2.581194 1 Gd fxzz
95 -1.547104 1 Gd fxyy 97 1.547104 1 Gd fxzz
65 -0.813893 1 Gd fxyy 67 0.813893 1 Gd fxzz
179 -0.665430 2 Br fxyy 181 0.665430 2 Br fxzz
75 -0.512652 1 Gd fxyy 77 0.512652 1 Gd fxzz
Vector 135 Occ=0.000000D+00 E= 2.328189D+00
MO Center= 8.0D-01, 4.1D-08, 4.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.238679 2 Br s 130 14.905950 2 Br px
121 -11.737942 2 Br s 157 -11.253531 2 Br dyy
159 -11.253531 2 Br dzz 123 9.095011 2 Br s
127 8.545954 2 Br px 154 -8.470388 2 Br dxx
160 -7.304680 2 Br dxx 176 -7.014677 2 Br fxxx
Vector 136 Occ=0.000000D+00 E= 2.377060D+00
MO Center= -8.3D-01, -3.2D-08, -3.2D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.890111 1 Gd dxy 52 2.879355 1 Gd dxz
103 -2.614196 1 Gd gxxxy 104 -2.604467 1 Gd gxxxz
93 -2.369182 1 Gd fxxy 94 -2.360365 1 Gd fxxz
83 2.109829 1 Gd fxxy 84 2.101977 1 Gd fxxz
108 -1.460044 1 Gd gxyyy 109 -1.454610 1 Gd gxyyz
Vector 137 Occ=0.000000D+00 E= 2.377060D+00
MO Center= -8.3D-01, 3.1D-10, -4.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.879355 1 Gd dxy 52 -2.890111 1 Gd dxz
103 -2.604467 1 Gd gxxxy 104 2.614196 1 Gd gxxxz
93 -2.360365 1 Gd fxxy 94 2.369182 1 Gd fxxz
83 2.101977 1 Gd fxxy 84 -2.109829 1 Gd fxxz
108 -1.454610 1 Gd gxyyy 109 1.460044 1 Gd gxyyz
Vector 138 Occ=0.000000D+00 E= 2.416664D+00
MO Center= -1.9D-01, 2.1D-08, 2.1D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.795654 2 Br s 130 9.112214 2 Br px
127 5.296931 2 Br px 154 -3.925714 2 Br dxx
123 3.318816 2 Br s 133 -3.260654 2 Br px
179 -3.089356 2 Br fxyy 181 -3.089356 2 Br fxzz
121 -2.946993 2 Br s 169 -2.745910 2 Br fxyy
Vector 139 Occ=0.000000D+00 E= 2.661531D+00
MO Center= 2.3D-01, 9.2D-10, 1.1D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.859434 2 Br px 122 15.060565 2 Br s
127 11.303809 2 Br px 136 7.449202 2 Br px
53 6.924928 1 Gd dyy 55 6.924928 1 Gd dzz
114 -6.734639 1 Gd gyyzz 154 -6.623717 2 Br dxx
133 -6.580482 2 Br px 169 -6.339118 2 Br fxyy
Vector 140 Occ=0.000000D+00 E= 3.578769D+00
MO Center= -8.6D-01, -1.7D-08, -1.7D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.618932 1 Gd gyyzz 105 16.579262 1 Gd gxxyy
107 16.579262 1 Gd gxxzz 53 -12.897731 1 Gd dyy
55 -12.897731 1 Gd dzz 50 -9.767598 1 Gd dxx
112 9.309278 1 Gd gyyyy 116 9.309278 1 Gd gzzzz
6 7.967877 1 Gd s 9 -7.454712 1 Gd s
Vector 141 Occ=0.000000D+00 E= 3.781692D+00
MO Center= -8.8D-01, -4.6D-10, -4.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.480763 1 Gd dyz 106 -39.197097 1 Gd gxxyz
113 -39.248806 1 Gd gyyyz 115 -39.248806 1 Gd gyzzz
48 -16.867403 1 Gd dyz 42 3.254887 1 Gd dyz
60 -2.463296 1 Gd dyz 164 0.326840 2 Br dyz
158 -0.274968 2 Br dyz 36 -0.261555 1 Gd dyz
Vector 142 Occ=0.000000D+00 E= 3.781712D+00
MO Center= -8.8D-01, -1.1D-10, -1.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.240373 1 Gd dyy 55 -31.240373 1 Gd dzz
105 -19.598546 1 Gd gxxyy 107 19.598546 1 Gd gxxzz
112 -19.624397 1 Gd gyyyy 116 19.624397 1 Gd gzzzz
47 -8.433697 1 Gd dyy 49 8.433697 1 Gd dzz
41 1.627440 1 Gd dyy 43 -1.627440 1 Gd dzz
Vector 143 Occ=0.000000D+00 E= 4.149784D+00
MO Center= 7.0D-01, -2.0D-07, -2.0D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 28.184687 1 Gd px 130 19.201755 2 Br px
85 -14.680686 1 Gd fxyy 87 -14.680686 1 Gd fxzz
82 -14.443506 1 Gd fxxx 127 10.320479 2 Br px
17 -9.520556 1 Gd px 169 -6.973297 2 Br fxyy
171 -6.973297 2 Br fxzz 166 -6.812689 2 Br fxxx
Vector 144 Occ=0.000000D+00 E= 4.186770D+00
MO Center= -1.2D+00, 1.7D-07, 1.7D-07, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 30.360163 1 Gd pz 21 29.377210 1 Gd py
52 20.179760 1 Gd dxz 51 19.526412 1 Gd dxy
84 -15.577903 1 Gd fxxz 89 -15.500885 1 Gd fyyz
91 -15.500885 1 Gd fzzz 83 -15.073547 1 Gd fxxy
88 -14.999022 1 Gd fyyy 90 -14.999022 1 Gd fyzz
Vector 145 Occ=0.000000D+00 E= 4.186770D+00
MO Center= -1.2D+00, 2.6D-09, -2.9D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 30.360164 1 Gd py 22 -29.377212 1 Gd pz
51 20.179758 1 Gd dxy 52 -19.526410 1 Gd dxz
83 -15.577904 1 Gd fxxy 88 -15.500886 1 Gd fyyy
90 -15.500886 1 Gd fyzz 84 15.073548 1 Gd fxxz
89 14.999023 1 Gd fyyz 91 14.999023 1 Gd fzzz
Vector 146 Occ=0.000000D+00 E= 4.192935D+00
MO Center= 1.3D+00, 1.2D-07, 1.2D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 24.387019 2 Br pz 131 24.058662 2 Br py
52 -13.468398 1 Gd dxz 51 -13.287053 1 Gd dxy
129 13.035437 2 Br pz 128 12.859923 2 Br py
22 11.539412 1 Gd pz 21 11.384041 1 Gd py
168 -8.910935 2 Br fxxz 167 -8.790955 2 Br fxxy
Vector 147 Occ=0.000000D+00 E= 4.192935D+00
MO Center= 1.3D+00, 7.3D-10, -7.7D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 24.387020 2 Br py 132 -24.058663 2 Br pz
51 -13.468400 1 Gd dxy 52 13.287056 1 Gd dxz
128 13.035438 2 Br py 129 -12.859923 2 Br pz
21 11.539408 1 Gd py 22 -11.384036 1 Gd pz
167 -8.910936 2 Br fxxy 168 8.790955 2 Br fxxz
Vector 148 Occ=0.000000D+00 E= 4.289565D+00
MO Center= -3.2D-01, -8.1D-08, -8.1D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.860483 1 Gd px 82 -18.978294 1 Gd fxxx
85 -18.772507 1 Gd fxyy 87 -18.772507 1 Gd fxzz
17 -12.214991 1 Gd px 50 9.645982 1 Gd dxx
23 6.410806 1 Gd px 114 6.316771 1 Gd gyyzz
102 -5.682293 1 Gd gxxxx 122 5.082402 2 Br s
Vector 149 Occ=0.000000D+00 E= 4.371575D+00
MO Center= -1.3D-01, 7.7D-11, -6.5D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.178918 1 Gd dxy 52 -39.359211 1 Gd dxz
108 -24.595732 1 Gd gxyyy 109 24.708914 1 Gd gxyyz
110 -24.595730 1 Gd gxyzz 111 24.708916 1 Gd gxzzz
103 -24.131672 1 Gd gxxxy 104 24.242720 1 Gd gxxxz
131 13.092066 2 Br py 132 -13.152313 2 Br pz
Vector 150 Occ=0.000000D+00 E= 4.371575D+00
MO Center= -1.3D-01, -1.8D-08, -1.8D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.359211 1 Gd dxy 52 39.178918 1 Gd dxz
108 -24.708916 1 Gd gxyyy 109 -24.595730 1 Gd gxyyz
110 -24.708914 1 Gd gxyzz 111 -24.595732 1 Gd gxzzz
103 -24.242720 1 Gd gxxxy 104 -24.131672 1 Gd gxxxz
131 13.152313 2 Br py 132 13.092066 2 Br pz
Vector 151 Occ=0.000000D+00 E= 4.500646D+00
MO Center= 1.7D+00, 1.5D-08, 1.5D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 44.016708 2 Br px 127 23.762675 2 Br px
166 -15.364980 2 Br fxxx 169 -15.348187 2 Br fxyy
171 -15.348187 2 Br fxzz 122 12.558539 2 Br s
179 -12.437454 2 Br fxyy 181 -12.437454 2 Br fxzz
176 -11.929257 2 Br fxxx 20 -11.436207 1 Gd px
Vector 152 Occ=0.000000D+00 E= 5.199709D+00
MO Center= -5.6D-01, 3.0D-09, 3.0D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.325304 1 Gd dxx 102 -21.495619 1 Gd gxxxx
114 16.362511 1 Gd gyyzz 105 -14.069835 1 Gd gxxyy
107 -14.069835 1 Gd gxxzz 53 -11.566298 1 Gd dyy
55 -11.566298 1 Gd dzz 20 -8.320899 1 Gd px
112 8.181259 1 Gd gyyyy 116 8.181259 1 Gd gzzzz
Vector 153 Occ=0.000000D+00 E= 6.983678D+00
MO Center= -8.6D-01, -8.9D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.726953 1 Gd fyzz 79 2.620667 1 Gd fyyz
90 -1.884808 1 Gd fyzz 89 -1.811346 1 Gd fyyz
70 -1.504849 1 Gd fyzz 69 -1.446196 1 Gd fyyz
78 -0.908993 1 Gd fyyy 81 -0.873564 1 Gd fzzz
88 0.628246 1 Gd fyyy 91 0.603759 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 6.983678D+00
MO Center= -8.6D-01, -8.9D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.726953 1 Gd fyyz 80 -2.620667 1 Gd fyzz
89 -1.884808 1 Gd fyyz 90 1.811346 1 Gd fyzz
69 -1.504849 1 Gd fyyz 70 1.446196 1 Gd fyzz
81 -0.908993 1 Gd fzzz 78 0.873564 1 Gd fyyy
91 0.628246 1 Gd fzzz 88 -0.603759 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.014382D+00
MO Center= -8.6D-01, -6.1D-10, -6.1D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.201770 1 Gd fxyz 86 -4.356111 1 Gd fxyz
66 -3.404147 1 Gd fxyz 96 1.508361 1 Gd fxyz
180 0.325257 2 Br fxyz 170 -0.142975 2 Br fxyz
106 0.128807 1 Gd gxxyz 164 -0.080619 2 Br dyz
42 0.057134 1 Gd dyz 60 0.052987 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.014384D+00
MO Center= -8.6D-01, -5.4D-10, -5.4D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.100885 1 Gd fxyy 77 -3.100885 1 Gd fxzz
85 -2.178055 1 Gd fxyy 87 2.178055 1 Gd fxzz
65 -1.702074 1 Gd fxyy 67 1.702074 1 Gd fxzz
95 0.754180 1 Gd fxyy 97 -0.754180 1 Gd fxzz
179 0.162629 2 Br fxyy 181 -0.162629 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.106841D+00
MO Center= -9.1D-01, 2.5D-09, 2.5D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.803306 1 Gd fxxy 74 2.800784 1 Gd fxxz
83 -2.027802 1 Gd fxxy 84 -2.025978 1 Gd fxxz
63 -1.512683 1 Gd fxxy 64 -1.511323 1 Gd fxxz
93 1.026121 1 Gd fxxy 94 1.025198 1 Gd fxxz
78 -0.701593 1 Gd fyyy 79 -0.700978 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.106841D+00
MO Center= -9.1D-01, 5.9D-11, 4.6D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.800784 1 Gd fxxy 74 -2.803306 1 Gd fxxz
83 -2.025978 1 Gd fxxy 84 2.027802 1 Gd fxxz
63 -1.511323 1 Gd fxxy 64 1.512683 1 Gd fxxz
93 1.025198 1 Gd fxxy 94 -1.026121 1 Gd fxxz
78 -0.700962 1 Gd fyyy 79 0.701610 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.177719D+00
MO Center= -9.3D-01, -1.9D-09, -1.9D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.445793 1 Gd fxyy 77 2.445793 1 Gd fxzz
122 2.419208 2 Br s 85 -2.129439 1 Gd fxyy
87 -2.129439 1 Gd fxzz 72 -1.629650 1 Gd fxxx
26 -1.482584 1 Gd px 65 -1.301307 1 Gd fxyy
67 -1.301307 1 Gd fxzz 136 -1.287766 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.501592D+00
MO Center= -8.7D-01, 9.4D-10, 9.4D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.164285 1 Gd dyz 106 -8.710472 1 Gd gxxyz
113 -8.717097 1 Gd gyyyz 115 -8.717097 1 Gd gyzzz
48 -7.434503 1 Gd dyz 42 5.581154 1 Gd dyz
36 -2.513760 1 Gd dyz 60 -0.928163 1 Gd dyz
164 0.139764 2 Br dyz 158 -0.099006 2 Br dyz
Vector 161 Occ=0.000000D+00 E= 7.501593D+00
MO Center= -8.7D-01, 9.2D-10, 9.1D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.582187 1 Gd dyy 55 -7.582187 1 Gd dzz
105 -4.355264 1 Gd gxxyy 107 4.355264 1 Gd gxxzz
112 -4.358577 1 Gd gyyyy 116 4.358577 1 Gd gzzzz
47 -3.717264 1 Gd dyy 49 3.717264 1 Gd dzz
41 2.790579 1 Gd dyy 43 -2.790579 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 7.805762D+00
MO Center= -8.8D-01, 1.5D-07, 1.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.910578 1 Gd s 8 -24.065212 1 Gd s
114 17.226033 1 Gd gyyzz 105 16.199411 1 Gd gxxyy
107 16.199411 1 Gd gxxzz 47 10.300638 1 Gd dyy
49 10.300638 1 Gd dzz 44 9.502150 1 Gd dxx
53 -9.124898 1 Gd dyy 55 -9.124898 1 Gd dzz
Vector 163 Occ=0.000000D+00 E= 7.836489D+00
MO Center= -8.0D-01, -1.0D-07, -1.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.359326 1 Gd dxy 52 18.345771 1 Gd dxz
108 -10.950576 1 Gd gxyyy 109 -10.942491 1 Gd gxyyz
110 -10.950576 1 Gd gxyzz 111 -10.942491 1 Gd gxzzz
103 -10.603214 1 Gd gxxxy 104 -10.595385 1 Gd gxxxz
45 -7.423600 1 Gd dxy 46 -7.418120 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 7.836489D+00
MO Center= -8.0D-01, 4.5D-10, 3.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.345771 1 Gd dxy 52 -18.359326 1 Gd dxz
108 -10.942491 1 Gd gxyyy 109 10.950576 1 Gd gxyyz
110 -10.942491 1 Gd gxyzz 111 10.950576 1 Gd gxzzz
103 -10.595385 1 Gd gxxxy 104 10.603214 1 Gd gxxxz
45 -7.418120 1 Gd dxy 46 7.423600 1 Gd dxz
Vector 165 Occ=0.000000D+00 E= 9.165302D+00
MO Center= 9.3D-01, 4.5D-08, 4.5D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 38.982937 2 Br s 122 34.443142 2 Br s
119 30.258496 2 Br s 121 -17.135278 2 Br s
50 -15.904868 1 Gd dxx 157 -15.330908 2 Br dyy
159 -15.330908 2 Br dzz 20 -14.659830 1 Gd px
154 -14.383898 2 Br dxx 148 -11.229843 2 Br dxx
Vector 166 Occ=0.000000D+00 E= 9.565588D+00
MO Center= -8.4D-01, -1.6D-06, -1.6D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 146.874199 1 Gd px 82 -59.077087 1 Gd fxxx
85 -58.937543 1 Gd fxyy 87 -58.937543 1 Gd fxzz
17 -52.642735 1 Gd px 23 -17.588166 1 Gd px
120 10.936525 2 Br s 119 8.552360 2 Br s
122 8.133283 2 Br s 50 6.397602 1 Gd dxx
Vector 167 Occ=0.000000D+00 E= 9.567075D+00
MO Center= -8.6D-01, 1.3D-06, 1.6D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 122.773635 1 Gd pz 21 93.746469 1 Gd py
84 -49.491347 1 Gd fxxz 89 -49.519148 1 Gd fyyz
91 -49.519150 1 Gd fzzz 19 -44.086646 1 Gd pz
83 -37.790190 1 Gd fxxy 88 -37.811420 1 Gd fyyy
90 -37.811418 1 Gd fyzz 18 -33.663314 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.567075D+00
MO Center= -8.6D-01, 2.2D-07, -1.7D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 122.773635 1 Gd py 22 -93.746469 1 Gd pz
83 -49.491347 1 Gd fxxy 88 -49.519150 1 Gd fyyy
90 -49.519148 1 Gd fyzz 18 -44.086646 1 Gd py
84 37.790190 1 Gd fxxz 89 37.811418 1 Gd fyyz
91 37.811420 1 Gd fzzz 19 33.663314 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 1.014645D+01
MO Center= -3.1D-02, 3.4D-08, 3.4D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 49.685157 1 Gd px 50 -35.628751 1 Gd dxx
120 -25.173451 2 Br s 85 -22.114213 1 Gd fxyy
87 -22.114213 1 Gd fxzz 82 -21.199528 1 Gd fxxx
119 -19.911075 2 Br s 102 19.452201 1 Gd gxxxx
17 -18.813686 1 Gd px 105 15.162661 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.758901D+01
MO Center= -8.8D-01, 5.6D-08, 5.6D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.733774 1 Gd s 5 -26.927139 1 Gd s
8 -21.342946 1 Gd s 38 -13.314809 1 Gd dxx
41 -13.035006 1 Gd dyy 43 -13.035006 1 Gd dzz
105 12.658757 1 Gd gxxyy 107 12.658757 1 Gd gxxzz
44 11.051132 1 Gd dxx 114 11.105142 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.904996D+01
MO Center= -8.6D-01, -5.2D-08, -6.2D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 63.511578 1 Gd pz 21 53.845873 1 Gd py
84 -27.515531 1 Gd fxxz 89 -27.527938 1 Gd fyyz
91 -27.527939 1 Gd fzzz 83 -23.327995 1 Gd fxxy
88 -23.338515 1 Gd fyyy 90 -23.338514 1 Gd fyzz
74 -13.256744 1 Gd fxxz 79 -13.250575 1 Gd fyyz
Vector 172 Occ=0.000000D+00 E= 1.904996D+01
MO Center= -8.6D-01, -5.0D-09, 4.3D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 63.511578 1 Gd py 22 -53.845873 1 Gd pz
83 -27.515531 1 Gd fxxy 88 -27.527939 1 Gd fyyy
90 -27.527938 1 Gd fyzz 84 23.327995 1 Gd fxxz
89 23.338514 1 Gd fyyz 91 23.338515 1 Gd fzzz
73 -13.256744 1 Gd fxxy 78 -13.250574 1 Gd fyyy
Vector 173 Occ=0.000000D+00 E= 1.909567D+01
MO Center= -8.4D-01, -1.0D-09, -1.0D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 85.050975 1 Gd px 82 -36.928193 1 Gd fxxx
85 -36.980837 1 Gd fxyy 87 -36.980837 1 Gd fxzz
72 -17.440795 1 Gd fxxx 75 -17.413021 1 Gd fxyy
77 -17.413021 1 Gd fxzz 14 7.060501 1 Gd px
23 -6.188576 1 Gd px 50 -2.209517 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.726546D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.108907 1 Gd s 32 -35.700806 1 Gd dxx
35 -35.735252 1 Gd dyy 37 -35.735252 1 Gd dzz
4 -33.643903 1 Gd s 3 20.537022 1 Gd s
38 -19.856382 1 Gd dxx 41 -19.707755 1 Gd dyy
43 -19.707755 1 Gd dzz 8 -18.001459 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.314631D+01
MO Center= -8.6D-01, 5.0D-09, 5.0D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.652746 1 Gd py 19 29.601235 1 Gd pz
73 -12.037526 1 Gd fxxy 74 -12.016615 1 Gd fxxz
78 -12.033251 1 Gd fyyy 79 -12.012347 1 Gd fyyz
80 -12.033251 1 Gd fyzz 81 -12.012347 1 Gd fzzz
21 -11.472818 1 Gd py 22 -11.452888 1 Gd pz
Vector 176 Occ=0.000000D+00 E= 5.314631D+01
MO Center= -8.6D-01, -3.6D-12, 4.0D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.601235 1 Gd py 19 -29.652746 1 Gd pz
73 -12.016615 1 Gd fxxy 74 12.037526 1 Gd fxxz
78 -12.012347 1 Gd fyyy 79 12.033251 1 Gd fyyz
80 -12.012347 1 Gd fyzz 81 12.033251 1 Gd fzzz
21 -11.452888 1 Gd py 22 11.472818 1 Gd pz
Vector 177 Occ=0.000000D+00 E= 5.325309D+01
MO Center= -8.6D-01, -4.1D-12, -4.1D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.481370 1 Gd px 72 -17.126634 1 Gd fxxx
75 -17.110620 1 Gd fxyy 77 -17.110620 1 Gd fxzz
20 -14.780974 1 Gd px 23 10.307355 1 Gd px
62 -6.756682 1 Gd fxxx 65 -6.760896 1 Gd fxyy
67 -6.760896 1 Gd fxzz 92 -3.757022 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.754788D+01
MO Center= 1.7D+00, -6.9D-12, -6.9D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.792249 2 Br s 142 -15.988050 2 Br dxx
145 -15.985239 2 Br dyy 147 -15.985239 2 Br dzz
118 15.377780 2 Br s 121 13.328204 2 Br s
120 5.488641 2 Br s 148 -4.080265 2 Br dxx
151 -4.098105 2 Br dyy 153 -4.098105 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.087063D+02
MO Center= -8.6D-01, -3.7D-10, -3.7D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.832332 1 Gd s 4 -49.900675 1 Gd s
32 -38.203679 1 Gd dxx 35 -38.222768 1 Gd dyy
37 -38.222768 1 Gd dzz 3 37.590923 1 Gd s
2 -18.616194 1 Gd s 5 15.701421 1 Gd s
38 -15.473605 1 Gd dxx 41 -15.389083 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.277688D+02
MO Center= -8.6D-01, 9.4D-14, -8.5D-14, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.534342 1 Gd py 22 -37.530009 1 Gd pz
18 -28.276679 1 Gd py 19 28.273414 1 Gd pz
15 19.108316 1 Gd py 16 -19.106110 1 Gd pz
63 15.633114 1 Gd fxxy 64 -15.631309 1 Gd fxxz
68 15.633418 1 Gd fyyy 69 -15.631613 1 Gd fyyz
Vector 181 Occ=0.000000D+00 E= 1.277688D+02
MO Center= -8.6D-01, -7.1D-11, -7.1D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.530009 1 Gd py 22 37.534342 1 Gd pz
18 -28.273414 1 Gd py 19 -28.276679 1 Gd pz
15 19.106110 1 Gd py 16 19.108316 1 Gd pz
63 15.631309 1 Gd fxxy 64 15.633114 1 Gd fxxz
68 15.631613 1 Gd fyyy 69 15.633418 1 Gd fyyz
Vector 182 Occ=0.000000D+00 E= 1.277950D+02
MO Center= -8.6D-01, 4.2D-12, 4.2D-12, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.677182 1 Gd px 17 -39.906723 1 Gd px
14 27.018562 1 Gd px 62 22.120072 1 Gd fxxx
65 22.120947 1 Gd fxyy 67 22.120947 1 Gd fxzz
82 -17.921718 1 Gd fxxx 85 -17.914690 1 Gd fxyy
87 -17.914690 1 Gd fxzz 23 -11.987906 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.566376D+02
MO Center= -8.6D-01, -5.1D-11, -5.1D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 59.967769 1 Gd s 3 33.681367 1 Gd s
4 -32.508010 1 Gd s 32 -20.532530 1 Gd dxx
35 -20.540469 1 Gd dyy 37 -20.540469 1 Gd dzz
2 -18.226211 1 Gd s 5 12.760677 1 Gd s
38 -7.338307 1 Gd dxx 41 -7.302718 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.635086D+02
MO Center= -8.6D-01, -2.6D-12, -2.6D-12, r^2= 1.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.036871 1 Gd s 3 27.935817 1 Gd s
4 -21.455148 1 Gd s 2 -18.314586 1 Gd s
32 -12.161900 1 Gd dxx 35 -12.165666 1 Gd dyy
37 -12.165666 1 Gd dzz 5 9.073028 1 Gd s
7 -4.044800 1 Gd s 38 -3.961471 1 Gd dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811970D+02
MO Center= 1.7D+00, 4.7D-15, 4.7D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.198329D+01
MO Center= 1.7D+00, 8.8D-12, 8.8D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969410 2 Br s 119 -0.059566 2 Br s
122 -0.053915 2 Br s 142 0.030769 2 Br dxx
145 0.030781 2 Br dyy 147 0.030781 2 Br dzz
120 -0.030578 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.589623D+01
MO Center= 1.7D+00, -4.9D-12, -4.9D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000399 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.589599D+01
MO Center= 1.7D+00, 2.2D-13, 1.7D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.710998 2 Br pz 125 0.703432 2 Br py
Vector 5 Occ=1.000000D+00 E=-5.589599D+01
MO Center= 1.7D+00, -4.8D-12, -4.7D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.710998 2 Br py 126 0.703432 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.383019D+01
MO Center= -8.6D-01, -1.8D-09, -1.8D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.046181 1 Gd s 5 -0.984603 1 Gd s
3 -0.599235 1 Gd s 6 -0.371245 1 Gd s
2 0.163721 1 Gd s 1 -0.028070 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.630415D+00
MO Center= -8.6D-01, 1.9D-09, 1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.499698 1 Gd py 16 0.498984 1 Gd pz
12 0.193993 1 Gd py 13 0.193716 1 Gd pz
18 -0.077776 1 Gd py 19 -0.077665 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.630415D+00
MO Center= -8.6D-01, -1.2D-10, -1.2D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.498984 1 Gd py 16 -0.499698 1 Gd pz
12 0.193716 1 Gd py 13 -0.193993 1 Gd pz
18 -0.077665 1 Gd py 19 0.077776 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.625681D+00
MO Center= -8.6D-01, -1.1D-10, -1.1D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.706168 1 Gd px 11 0.274126 1 Gd px
17 -0.110125 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.569255D+00
MO Center= 1.7D+00, -6.9D-12, -6.9D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940055 2 Br s 121 0.065564 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.438636D+00
MO Center= 1.7D+00, -3.6D-12, -3.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016141 2 Br px 130 0.082247 2 Br px
133 0.031987 2 Br px 169 -0.029726 2 Br fxyy
171 -0.029726 2 Br fxzz 166 -0.029194 2 Br fxxx
179 -0.025149 2 Br fxyy 181 -0.025149 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.437593D+00
MO Center= 1.7D+00, 2.1D-11, 2.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.712275 2 Br py 129 0.709075 2 Br pz
131 0.043969 2 Br py 132 0.043771 2 Br pz
134 0.027017 2 Br py 135 0.026896 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.437593D+00
MO Center= 1.7D+00, -1.6D-12, -1.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.709075 2 Br py 129 -0.712275 2 Br pz
131 0.043771 2 Br py 132 -0.043969 2 Br pz
134 0.026896 2 Br py 135 -0.027017 2 Br pz
Vector 14 Occ=1.000000D+00 E=-5.136722D+00
MO Center= -8.6D-01, 9.0D-12, 9.0D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.241776 1 Gd dyz 42 0.528197 1 Gd dyz
48 0.135856 1 Gd dyz
Vector 15 Occ=1.000000D+00 E=-5.136722D+00
MO Center= -8.6D-01, 1.0D-11, 1.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.620888 1 Gd dyy 37 -0.620888 1 Gd dzz
41 0.264099 1 Gd dyy 43 -0.264099 1 Gd dzz
47 0.067928 1 Gd dyy 49 -0.067928 1 Gd dzz
Vector 16 Occ=1.000000D+00 E=-5.133250D+00
MO Center= -8.6D-01, -3.2D-12, -3.4D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.878810 1 Gd dxy 34 0.877462 1 Gd dxz
39 0.374005 1 Gd dxy 40 0.373431 1 Gd dxz
45 0.095174 1 Gd dxy 46 0.095028 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.133250D+00
MO Center= -8.6D-01, -7.3D-11, -7.3D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.877462 1 Gd dxy 34 -0.878810 1 Gd dxz
39 0.373431 1 Gd dxy 40 -0.374005 1 Gd dxz
45 0.095028 1 Gd dxy 46 -0.095174 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.131740D+00
MO Center= -8.6D-01, -3.6D-11, -3.6D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.717253 1 Gd dxx 35 -0.358421 1 Gd dyy
37 -0.358421 1 Gd dzz 38 0.305351 1 Gd dxx
41 -0.152589 1 Gd dyy 43 -0.152589 1 Gd dzz
44 0.076584 1 Gd dxx 47 -0.038438 1 Gd dyy
49 -0.038438 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.642820D+00
MO Center= 1.7D+00, -1.6D-11, -1.6D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965930 2 Br dxx 145 -0.483101 2 Br dyy
147 -0.483101 2 Br dzz 148 0.084466 2 Br dxx
151 -0.042977 2 Br dyy 153 -0.042977 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.642332D+00
MO Center= 1.7D+00, 3.0D-10, 2.9D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.184935 2 Br dxy 144 1.181717 2 Br dxz
149 0.103802 2 Br dxy 150 0.103520 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.642332D+00
MO Center= 1.7D+00, -1.0D-12, -2.2D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.181717 2 Br dxy 144 -1.184935 2 Br dxz
149 0.103520 2 Br dxy 150 -0.103802 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.641469D+00
MO Center= 1.7D+00, -2.9D-12, -2.9D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673783 2 Br dyz 152 0.145989 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.641469D+00
MO Center= 1.7D+00, -3.2D-12, -3.2D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836891 2 Br dyy 147 -0.836891 2 Br dzz
151 0.072995 2 Br dyy 153 -0.072995 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-1.928124D+00
MO Center= -8.6D-01, 1.1D-08, 1.1D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.710228 1 Gd s 4 -0.568394 1 Gd s
8 -0.556982 1 Gd s 6 0.294835 1 Gd s
3 0.279638 1 Gd s 44 -0.164264 1 Gd dxx
47 -0.163138 1 Gd dyy 49 -0.163138 1 Gd dzz
7 -0.131338 1 Gd s 38 -0.091237 1 Gd dxx
Vector 25 Occ=1.000000D+00 E=-1.102362D+00
MO Center= -7.9D-01, -7.4D-10, -7.4D-10, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.822686 1 Gd px 14 0.447276 1 Gd px
23 0.365222 1 Gd px 17 0.238254 1 Gd px
11 0.131651 1 Gd px 82 -0.114428 1 Gd fxxx
85 -0.108087 1 Gd fxyy 87 -0.108087 1 Gd fxzz
120 0.080114 2 Br s 122 0.064414 2 Br s
Vector 26 Occ=1.000000D+00 E=-1.099699D+00
MO Center= -8.7D-01, -1.5D-08, -1.5D-08, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.581920 1 Gd py 22 0.578520 1 Gd pz
15 0.325882 1 Gd py 16 0.323979 1 Gd pz
24 0.252674 1 Gd py 25 0.251198 1 Gd pz
18 0.181801 1 Gd py 19 0.180739 1 Gd pz
12 0.095925 1 Gd py 13 0.095364 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.099699D+00
MO Center= -8.7D-01, 1.1D-10, 2.6D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.581920 1 Gd pz 21 0.578520 1 Gd py
16 -0.325882 1 Gd pz 15 0.323979 1 Gd py
25 -0.252674 1 Gd pz 24 0.251198 1 Gd py
19 -0.181801 1 Gd pz 18 0.180739 1 Gd py
13 -0.095925 1 Gd pz 12 0.095364 1 Gd py
Vector 28 Occ=1.000000D+00 E=-8.445722D-01
MO Center= 1.5D+00, 3.5D-10, 3.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.618488 2 Br s 122 0.463075 2 Br s
121 0.242608 2 Br s 20 -0.179782 1 Gd px
50 0.104179 1 Gd dxx 14 -0.096137 1 Gd px
123 0.092200 2 Br s 23 -0.071770 1 Gd px
8 -0.070155 1 Gd s 157 -0.057594 2 Br dyy
Vector 29 Occ=1.000000D+00 E=-4.556757D-01
MO Center= 1.4D+00, 8.4D-10, 8.3D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.412233 1 Gd dxx 130 -0.365365 2 Br px
133 -0.332905 2 Br px 8 -0.269547 1 Gd s
136 -0.159857 2 Br px 105 -0.126596 1 Gd gxxyy
107 -0.126596 1 Gd gxxzz 56 0.119223 1 Gd dxx
5 0.112834 1 Gd s 102 -0.112359 1 Gd gxxxx
Vector 30 Occ=1.000000D+00 E=-4.351412D-01
MO Center= 1.5D+00, 4.3D-10, 4.3D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.280929 2 Br py 132 0.278788 2 Br pz
51 0.255578 1 Gd dxy 52 0.253629 1 Gd dxz
134 0.235714 2 Br py 135 0.233917 2 Br pz
137 0.170440 2 Br py 138 0.169141 2 Br pz
108 -0.083548 1 Gd gxyyy 110 -0.083548 1 Gd gxyzz
Vector 31 Occ=1.000000D+00 E=-4.351412D-01
MO Center= 1.5D+00, 3.5D-10, 3.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.280929 2 Br pz 131 -0.278788 2 Br py
52 0.255578 1 Gd dxz 51 -0.253629 1 Gd dxy
135 0.235714 2 Br pz 134 -0.233917 2 Br py
138 0.170440 2 Br pz 137 -0.169141 2 Br py
109 -0.083548 1 Gd gxyyz 111 -0.083548 1 Gd gxzzz
Vector 32 Occ=0.000000D+00 E=-3.064928D-01
MO Center= -8.6D-01, 2.3D-10, 2.3D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.055942 1 Gd fyzz 69 1.036612 1 Gd fyyz
80 0.546206 1 Gd fyzz 79 0.536208 1 Gd fyyz
90 0.436246 1 Gd fyzz 89 0.428260 1 Gd fyyz
68 -0.351990 1 Gd fyyy 71 -0.345547 1 Gd fzzz
100 0.248916 1 Gd fyzz 99 0.244359 1 Gd fyyz
Vector 33 Occ=0.000000D+00 E=-3.064928D-01
MO Center= -8.6D-01, 3.0D-10, 3.0D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.055942 1 Gd fyyz 70 -1.036612 1 Gd fyzz
79 0.546206 1 Gd fyyz 80 -0.536208 1 Gd fyzz
89 0.436246 1 Gd fyyz 90 -0.428260 1 Gd fyzz
71 -0.351991 1 Gd fzzz 68 0.345547 1 Gd fyyy
99 0.248916 1 Gd fyyz 100 -0.244359 1 Gd fyzz
Vector 34 Occ=0.000000D+00 E=-3.039534D-01
MO Center= -8.7D-01, 1.8D-10, 1.8D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.411801 1 Gd fxyz 76 1.247072 1 Gd fxyz
86 0.996044 1 Gd fxyz 96 0.571331 1 Gd fxyz
54 -0.050580 1 Gd dyz 164 0.036987 2 Br dyz
180 -0.035039 2 Br fxyz 60 -0.031411 1 Gd dyz
Vector 35 Occ=0.000000D+00 E=-3.039529D-01
MO Center= -8.7D-01, -1.7D-10, -1.7D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.205900 1 Gd fxyy 67 -1.205900 1 Gd fxzz
75 0.623536 1 Gd fxyy 77 -0.623536 1 Gd fxzz
85 0.498022 1 Gd fxyy 87 -0.498022 1 Gd fxzz
95 0.285666 1 Gd fxyy 97 -0.285666 1 Gd fxzz
53 -0.025292 1 Gd dyy 55 0.025292 1 Gd dzz
Vector 36 Occ=0.000000D+00 E=-3.015563D-01
MO Center= -8.8D-01, 2.6D-08, 2.6D-08, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.892761 1 Gd fxyy 67 0.892761 1 Gd fxzz
62 -0.595409 1 Gd fxxx 75 0.459617 1 Gd fxyy
77 0.459617 1 Gd fxzz 85 0.378150 1 Gd fxyy
87 0.378150 1 Gd fxzz 72 -0.306261 1 Gd fxxx
8 -0.247717 1 Gd s 122 -0.245462 2 Br s
Vector 37 Occ=0.000000D+00 E=-3.012376D-01
MO Center= -8.8D-01, -1.0D-08, -1.0D-08, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.074262 1 Gd fxxy 64 1.070580 1 Gd fxxz
73 0.554631 1 Gd fxxy 74 0.552730 1 Gd fxxz
83 0.452558 1 Gd fxxy 84 0.451007 1 Gd fxxz
68 -0.268585 1 Gd fyyy 69 -0.267702 1 Gd fyyz
70 -0.268623 1 Gd fyzz 71 -0.267665 1 Gd fzzz
Vector 38 Occ=0.000000D+00 E=-3.012376D-01
MO Center= -8.8D-01, 3.6D-09, 3.6D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.070580 1 Gd fxxy 64 -1.074262 1 Gd fxxz
73 0.552730 1 Gd fxxy 74 -0.554631 1 Gd fxxz
83 0.451007 1 Gd fxxy 84 -0.452558 1 Gd fxxz
68 -0.267664 1 Gd fyyy 69 0.268623 1 Gd fyyz
70 -0.267703 1 Gd fyzz 71 0.268585 1 Gd fzzz
Vector 39 Occ=0.000000D+00 E=-2.845311D-01
MO Center= -1.1D+00, 1.3D-08, 1.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.658063 1 Gd s 9 -0.602192 1 Gd s
53 -0.492868 1 Gd dyy 55 -0.492868 1 Gd dzz
114 0.317021 1 Gd gyyzz 5 -0.238338 1 Gd s
65 0.235306 1 Gd fxyy 67 0.235306 1 Gd fxzz
26 0.215885 1 Gd px 56 0.175136 1 Gd dxx
Vector 40 Occ=0.000000D+00 E=-2.504237D-01
MO Center= -8.4D-01, -1.9D-10, -1.8D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.728179 1 Gd dyz 60 0.801030 1 Gd dyz
106 -0.498201 1 Gd gxxyz 113 -0.500633 1 Gd gyyyz
115 -0.500633 1 Gd gyzzz 36 -0.353679 1 Gd dyz
48 0.115161 1 Gd dyz 66 0.069849 1 Gd fxyz
164 0.053206 2 Br dyz 180 -0.038935 2 Br fxyz
Vector 41 Occ=0.000000D+00 E=-2.504235D-01
MO Center= -8.4D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.864092 1 Gd dyy 55 -0.864092 1 Gd dzz
59 0.400514 1 Gd dyy 61 -0.400514 1 Gd dzz
105 -0.249102 1 Gd gxxyy 107 0.249102 1 Gd gxxzz
112 -0.250318 1 Gd gyyyy 116 0.250318 1 Gd gzzzz
35 -0.176840 1 Gd dyy 37 0.176840 1 Gd dzz
Vector 42 Occ=0.000000D+00 E=-2.414910D-01
MO Center= -8.2D-01, 1.5D-08, 1.5D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.171649 1 Gd dxy 52 1.163812 1 Gd dxz
57 0.575777 1 Gd dxy 58 0.571926 1 Gd dxz
103 -0.337538 1 Gd gxxxy 108 -0.338293 1 Gd gxyyy
110 -0.338293 1 Gd gxyzz 104 -0.335281 1 Gd gxxxz
109 -0.336030 1 Gd gxyyz 111 -0.336031 1 Gd gxzzz
Vector 43 Occ=0.000000D+00 E=-2.414910D-01
MO Center= -8.2D-01, 4.6D-09, 4.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.171649 1 Gd dxz 51 1.163812 1 Gd dxy
58 -0.575777 1 Gd dxz 57 0.571926 1 Gd dxy
104 0.337538 1 Gd gxxxz 109 0.338293 1 Gd gxyyz
111 0.338293 1 Gd gxzzz 103 -0.335281 1 Gd gxxxy
108 -0.336031 1 Gd gxyyy 110 -0.336030 1 Gd gxyzz
Vector 44 Occ=0.000000D+00 E=-2.228391D-01
MO Center= -1.6D+00, 4.4D-09, 4.4D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.766300 1 Gd dxx 56 0.522236 1 Gd dxx
123 0.403464 2 Br s 29 -0.338450 1 Gd px
20 0.334660 1 Gd px 26 -0.269000 1 Gd px
136 0.264422 2 Br px 102 -0.203795 1 Gd gxxxx
53 -0.200454 1 Gd dyy 55 -0.200454 1 Gd dzz
Vector 45 Occ=0.000000D+00 E=-1.629015D-01
MO Center= -7.5D-01, -5.5D-08, -5.4D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.427236 1 Gd py 28 0.423720 1 Gd pz
30 0.394664 1 Gd py 31 0.391416 1 Gd pz
21 -0.230090 1 Gd py 22 -0.228197 1 Gd pz
51 0.225588 1 Gd dxy 52 0.223732 1 Gd dxz
24 -0.114771 1 Gd py 25 -0.113826 1 Gd pz
Vector 46 Occ=0.000000D+00 E=-1.629015D-01
MO Center= -7.5D-01, -4.3D-09, -4.7D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.427236 1 Gd pz 27 0.423720 1 Gd py
31 -0.394664 1 Gd pz 30 0.391416 1 Gd py
22 0.230090 1 Gd pz 21 -0.228197 1 Gd py
52 -0.225588 1 Gd dxz 51 0.223732 1 Gd dxy
25 0.114771 1 Gd pz 24 -0.113826 1 Gd py
Vector 47 Occ=0.000000D+00 E=-1.156989D-01
MO Center= 1.3D+00, -1.4D-09, -1.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.981777 1 Gd s 9 -0.869832 1 Gd s
29 0.777528 1 Gd px 122 -0.669723 2 Br s
50 0.616128 1 Gd dxx 56 0.550260 1 Gd dxx
26 0.341798 1 Gd px 139 0.296632 2 Br px
120 -0.224472 2 Br s 102 -0.164300 1 Gd gxxxx
Vector 48 Occ=0.000000D+00 E=-7.883638D-02
MO Center= -2.3D+00, 9.3D-08, 9.3D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.034907 1 Gd s 10 -2.584387 1 Gd s
53 -1.739124 1 Gd dyy 55 -1.739124 1 Gd dzz
59 -1.573675 1 Gd dyy 61 -1.573675 1 Gd dzz
50 -1.483577 1 Gd dxx 56 -1.431634 1 Gd dxx
114 0.905575 1 Gd gyyzz 105 0.827026 1 Gd gxxyy
Vector 49 Occ=0.000000D+00 E=-5.744128D-02
MO Center= 2.1D+00, -1.8D-08, -2.2D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.150665 2 Br pz 140 0.940860 2 Br py
138 -0.454996 2 Br pz 132 -0.430367 2 Br pz
137 -0.372034 2 Br py 131 -0.351896 2 Br py
28 -0.304121 1 Gd pz 31 -0.254682 1 Gd pz
27 -0.248669 1 Gd py 52 -0.236514 1 Gd dxz
Vector 50 Occ=0.000000D+00 E=-5.744128D-02
MO Center= 2.1D+00, -1.5D-09, 3.0D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.150665 2 Br py 141 -0.940860 2 Br pz
137 -0.454996 2 Br py 131 -0.430367 2 Br py
138 0.372034 2 Br pz 132 0.351896 2 Br pz
27 -0.304121 1 Gd py 30 -0.254682 1 Gd py
28 0.248669 1 Gd pz 51 -0.236514 1 Gd dxy
Vector 51 Occ=0.000000D+00 E=-4.161364D-02
MO Center= 1.4D+00, -9.6D-09, -9.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.294674 2 Br s 29 -1.597830 1 Gd px
10 -1.506555 1 Gd s 139 0.827571 2 Br px
9 0.776236 1 Gd s 160 -0.638876 2 Br dxx
130 -0.568098 2 Br px 26 0.453761 1 Gd px
163 -0.429450 2 Br dyy 165 -0.429450 2 Br dzz
Vector 52 Occ=0.000000D+00 E=-2.759098D-02
MO Center= 1.3D+00, -2.9D-08, -3.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.395298 2 Br s 10 -3.329623 1 Gd s
139 -2.426890 2 Br px 29 -2.333904 1 Gd px
9 -2.271952 1 Gd s 160 -1.204225 2 Br dxx
122 -1.081384 2 Br s 163 -0.995576 2 Br dyy
165 -0.995576 2 Br dzz 56 0.751615 1 Gd dxx
Vector 53 Occ=0.000000D+00 E=-1.525780D-02
MO Center= -1.4D+00, -1.6D-08, -1.6D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.322109 1 Gd py 31 1.326312 1 Gd pz
27 -1.144478 1 Gd py 28 -1.148116 1 Gd pz
140 -0.584845 2 Br py 141 -0.586704 2 Br pz
83 0.247009 1 Gd fxxy 84 0.247794 1 Gd fxxz
51 0.241722 1 Gd dxy 52 0.242490 1 Gd dxz
Vector 54 Occ=0.000000D+00 E=-1.525780D-02
MO Center= -1.4D+00, 7.7D-11, 2.3D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.326312 1 Gd py 31 -1.322109 1 Gd pz
27 -1.148116 1 Gd py 28 1.144478 1 Gd pz
140 -0.586704 2 Br py 141 0.584845 2 Br pz
83 0.247794 1 Gd fxxy 84 -0.247009 1 Gd fxxz
51 0.242490 1 Gd dxy 52 -0.241722 1 Gd dxz
Vector 55 Occ=0.000000D+00 E= 1.665154D-03
MO Center= 1.5D+00, -2.1D-10, -2.4D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.777073 2 Br dyy 165 -0.777073 2 Br dzz
53 -0.486980 1 Gd dyy 55 0.486980 1 Gd dzz
105 0.202846 1 Gd gxxyy 107 -0.202846 1 Gd gxxzz
112 0.183195 1 Gd gyyyy 116 -0.183195 1 Gd gzzzz
151 0.107399 2 Br dyy 153 -0.107399 2 Br dzz
Vector 56 Occ=0.000000D+00 E= 1.665162D-03
MO Center= 1.5D+00, -2.4D-10, -2.3D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.554145 2 Br dyz 54 -0.973962 1 Gd dyz
106 0.405693 1 Gd gxxyz 113 0.366392 1 Gd gyyyz
115 0.366392 1 Gd gyzzz 152 0.214798 2 Br dyz
66 -0.194208 1 Gd fxyz 96 0.187465 1 Gd fxyz
146 -0.184510 2 Br dyz 180 -0.172512 2 Br fxyz
Vector 57 Occ=0.000000D+00 E= 2.051509D-02
MO Center= -1.8D-01, 1.2D-08, 1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.685593 1 Gd s 26 -2.853268 1 Gd px
50 -1.885784 1 Gd dxx 56 -1.723418 1 Gd dxx
136 -1.686268 2 Br px 122 1.566942 2 Br s
59 -1.267646 1 Gd dyy 61 -1.267646 1 Gd dzz
29 1.254419 1 Gd px 53 -1.130216 1 Gd dyy
Vector 58 Occ=0.000000D+00 E= 8.669982D-02
MO Center= 1.3D+00, -3.7D-07, -3.7D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.475586 2 Br dxy 162 1.465019 2 Br dxz
51 0.989841 1 Gd dxy 52 0.982752 1 Gd dxz
27 0.915235 1 Gd py 28 0.908681 1 Gd pz
103 -0.348415 1 Gd gxxxy 104 -0.345920 1 Gd gxxxz
57 0.343969 1 Gd dxy 58 0.341506 1 Gd dxz
Vector 59 Occ=0.000000D+00 E= 8.669982D-02
MO Center= 1.3D+00, 1.3D-09, -1.6D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -1.475586 2 Br dxz 161 1.465019 2 Br dxy
52 -0.989841 1 Gd dxz 51 0.982752 1 Gd dxy
28 -0.915235 1 Gd pz 27 0.908681 1 Gd py
104 0.348415 1 Gd gxxxz 103 -0.345920 1 Gd gxxxy
58 -0.343969 1 Gd dxz 57 0.341506 1 Gd dxy
Vector 60 Occ=0.000000D+00 E= 9.059400D-02
MO Center= -1.2D+00, 3.3D-07, 3.3D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 35.635097 1 Gd s 53 -11.001969 1 Gd dyy
55 -11.001969 1 Gd dzz 50 -10.482358 1 Gd dxx
59 -8.932329 1 Gd dyy 61 -8.932329 1 Gd dzz
56 -8.670030 1 Gd dxx 8 7.356888 1 Gd s
114 5.925567 1 Gd gyyzz 105 5.734349 1 Gd gxxyy
Vector 61 Occ=0.000000D+00 E= 1.262294D-01
MO Center= 2.5D+00, -1.5D-10, -9.5D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.032016 2 Br s 26 -4.900631 1 Gd px
9 -4.663189 1 Gd s 139 -2.951821 2 Br px
56 -2.622399 1 Gd dxx 160 2.085461 2 Br dxx
136 -1.756399 2 Br px 10 -1.548460 1 Gd s
130 1.137270 2 Br px 176 -0.956374 2 Br fxxx
Vector 62 Occ=0.000000D+00 E= 1.524877D-01
MO Center= -8.5D-01, 3.0D-09, 3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.076550 1 Gd dyz 60 -2.073217 1 Gd dyz
113 -1.638173 1 Gd gyyyz 115 -1.638173 1 Gd gyzzz
106 -1.618526 1 Gd gxxyz 164 0.486061 2 Br dyz
48 -0.478017 1 Gd dyz 36 -0.372187 1 Gd dyz
96 0.189020 1 Gd fxyz 42 0.136012 1 Gd dyz
Vector 63 Occ=0.000000D+00 E= 1.524882D-01
MO Center= -8.5D-01, 3.0D-09, 3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.038277 1 Gd dyy 55 -2.038277 1 Gd dzz
59 -1.036609 1 Gd dyy 61 1.036609 1 Gd dzz
112 -0.819088 1 Gd gyyyy 116 0.819088 1 Gd gzzzz
105 -0.809264 1 Gd gxxyy 107 0.809264 1 Gd gxxzz
163 0.243030 2 Br dyy 165 -0.243030 2 Br dzz
Vector 64 Occ=0.000000D+00 E= 1.668476D-01
MO Center= 1.4D+00, -6.4D-08, -6.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.712233 2 Br pz 137 2.507821 2 Br py
132 2.089223 2 Br pz 131 1.931765 2 Br py
178 -1.607072 2 Br fxxz 177 -1.485953 2 Br fxxy
183 -1.427821 2 Br fyyz 185 -1.427821 2 Br fzzz
182 -1.320211 2 Br fyyy 184 -1.320211 2 Br fyzz
Vector 65 Occ=0.000000D+00 E= 1.668476D-01
MO Center= 1.4D+00, -3.3D-09, 3.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.712233 2 Br py 138 -2.507821 2 Br pz
131 2.089223 2 Br py 132 -1.931765 2 Br pz
177 -1.607072 2 Br fxxy 178 1.485953 2 Br fxxz
182 -1.427821 2 Br fyyy 184 -1.427821 2 Br fyzz
183 1.320211 2 Br fyyz 185 1.320211 2 Br fzzz
Vector 66 Occ=0.000000D+00 E= 1.733004D-01
MO Center= 1.1D+00, 3.1D-08, 2.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.090224 2 Br s 163 -3.649104 2 Br dyy
165 -3.649104 2 Br dzz 160 -3.575735 2 Br dxx
10 -3.019359 1 Gd s 29 -1.921253 1 Gd px
139 -1.894490 2 Br px 9 -1.642965 1 Gd s
56 1.636462 1 Gd dxx 154 -1.438482 2 Br dxx
Vector 67 Occ=0.000000D+00 E= 1.883529D-01
MO Center= -6.4D-01, 6.3D-08, 6.2D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.130861 1 Gd dxy 52 2.116752 1 Gd dxz
57 -2.125537 1 Gd dxy 58 -2.111464 1 Gd dxz
137 1.850024 2 Br py 138 1.837774 2 Br pz
161 -0.923990 2 Br dxy 162 -0.917872 2 Br dxz
103 -0.863998 1 Gd gxxxy 104 -0.858277 1 Gd gxxxz
Vector 68 Occ=0.000000D+00 E= 1.883529D-01
MO Center= -6.4D-01, -4.6D-09, -3.6D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.130861 1 Gd dxz 51 2.116752 1 Gd dxy
58 2.125537 1 Gd dxz 57 -2.111464 1 Gd dxy
138 -1.850024 2 Br pz 137 1.837774 2 Br py
162 0.923990 2 Br dxz 161 -0.917872 2 Br dxy
104 0.863998 1 Gd gxxxz 103 -0.858277 1 Gd gxxxy
Vector 69 Occ=0.000000D+00 E= 2.176309D-01
MO Center= -4.2D-01, 5.1D-09, 5.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.871543 1 Gd s 123 -5.491672 2 Br s
50 -4.136621 1 Gd dxx 59 -2.758010 1 Gd dyy
61 -2.758010 1 Gd dzz 160 2.066428 2 Br dxx
53 -1.793544 1 Gd dyy 55 -1.793544 1 Gd dzz
29 1.630505 1 Gd px 8 1.574786 1 Gd s
Vector 70 Occ=0.000000D+00 E= 3.088122D-01
MO Center= 2.2D-02, -4.6D-08, -4.7D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.414534 2 Br px 26 11.550514 1 Gd px
56 9.210581 1 Gd dxx 122 -7.962635 2 Br s
160 -6.215012 2 Br dxx 53 4.651128 1 Gd dyy
55 4.651128 1 Gd dzz 50 4.102628 1 Gd dxx
9 -3.354939 1 Gd s 179 -3.076245 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 3.888435D-01
MO Center= 7.8D-01, 4.8D-08, 4.8D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.113289 1 Gd py 22 2.100854 1 Gd pz
161 -1.651879 2 Br dxy 162 -1.642159 2 Br dxz
93 -1.559630 1 Gd fxxy 94 -1.550453 1 Gd fxxz
24 1.337332 1 Gd py 25 1.329463 1 Gd pz
88 -1.214019 1 Gd fyyy 90 -1.214020 1 Gd fyzz
Vector 72 Occ=0.000000D+00 E= 3.888435D-01
MO Center= 7.8D-01, -7.0D-11, 2.3D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.113289 1 Gd pz 21 2.100854 1 Gd py
162 1.651879 2 Br dxz 161 -1.642159 2 Br dxy
94 1.559630 1 Gd fxxz 93 -1.550453 1 Gd fxxy
25 -1.337332 1 Gd pz 24 1.329463 1 Gd py
89 1.214020 1 Gd fyyz 91 1.214019 1 Gd fzzz
Vector 73 Occ=0.000000D+00 E= 4.072716D-01
MO Center= 9.5D-01, -7.4D-09, -7.3D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.760123 1 Gd s 136 6.685780 2 Br px
26 5.055504 1 Gd px 123 -4.693850 2 Br s
59 -4.516802 1 Gd dyy 61 -4.516802 1 Gd dzz
160 -4.156308 2 Br dxx 8 -3.451155 1 Gd s
20 -2.112411 1 Gd px 122 -1.921975 2 Br s
Vector 74 Occ=0.000000D+00 E= 4.106193D-01
MO Center= 1.6D+00, -1.1D-10, -1.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.083291 2 Br dyy 159 -1.083291 2 Br dzz
163 -0.965544 2 Br dyy 165 0.965544 2 Br dzz
179 -0.419136 2 Br fxyy 181 0.419136 2 Br fxzz
95 0.345450 1 Gd fxyy 97 -0.345450 1 Gd fxzz
59 0.171092 1 Gd dyy 61 -0.171092 1 Gd dzz
Vector 75 Occ=0.000000D+00 E= 4.106194D-01
MO Center= 1.6D+00, -1.1D-10, -1.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.166581 2 Br dyz 164 -1.931087 2 Br dyz
180 -0.838277 2 Br fxyz 96 0.690905 1 Gd fxyz
60 0.342183 1 Gd dyz 146 -0.323142 2 Br dyz
66 -0.181195 1 Gd fxyz 152 0.135174 2 Br dyz
86 -0.108783 1 Gd fxyz 106 0.103869 1 Gd gxxyz
Vector 76 Occ=0.000000D+00 E= 4.445225D-01
MO Center= 2.5D-01, -5.2D-10, -5.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.834020 1 Gd fxyz 180 -2.102599 2 Br fxyz
66 -0.803025 1 Gd fxyz 158 -0.641910 2 Br dyz
86 -0.416642 1 Gd fxyz 170 0.267658 2 Br fxyz
164 0.264969 2 Br dyz 76 -0.236702 1 Gd fxyz
146 0.135415 2 Br dyz 60 -0.123514 1 Gd dyz
Vector 77 Occ=0.000000D+00 E= 4.445226D-01
MO Center= 2.5D-01, -4.9D-10, -4.9D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.417010 1 Gd fxyy 97 -1.417010 1 Gd fxzz
179 -1.051301 2 Br fxyy 181 1.051301 2 Br fxzz
65 -0.401513 1 Gd fxyy 67 0.401513 1 Gd fxzz
157 -0.320953 2 Br dyy 159 0.320953 2 Br dzz
85 -0.208321 1 Gd fxyy 87 0.208321 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 4.637388D-01
MO Center= -9.2D-01, 9.2D-08, 9.2D-08, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 22.398589 1 Gd s 56 -9.037461 1 Gd dxx
59 -7.552999 1 Gd dyy 61 -7.552999 1 Gd dzz
53 -4.448604 1 Gd dyy 55 -4.448604 1 Gd dzz
50 -4.246759 1 Gd dxx 136 -3.384623 2 Br px
20 3.105764 1 Gd px 160 2.478601 2 Br dxx
Vector 79 Occ=0.000000D+00 E= 4.710500D-01
MO Center= -9.6D-02, -1.2D-07, -1.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.448321 1 Gd py 22 3.429240 1 Gd pz
24 2.235608 1 Gd py 25 2.223238 1 Gd pz
98 -2.041200 1 Gd fyyy 100 -2.041166 1 Gd fyzz
83 -2.022654 1 Gd fxxy 99 -2.029871 1 Gd fyyz
101 -2.029906 1 Gd fzzz 84 -2.011463 1 Gd fxxz
Vector 80 Occ=0.000000D+00 E= 4.710500D-01
MO Center= -9.6D-02, 7.1D-11, -5.5D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -3.448321 1 Gd pz 21 3.429240 1 Gd py
25 -2.235608 1 Gd pz 24 2.223238 1 Gd py
99 2.041165 1 Gd fyyz 101 2.041200 1 Gd fzzz
84 2.022654 1 Gd fxxz 98 -2.029906 1 Gd fyyy
100 -2.029871 1 Gd fyzz 83 -2.011463 1 Gd fxxy
Vector 81 Occ=0.000000D+00 E= 4.814976D-01
MO Center= -6.1D-01, 3.6D-10, 3.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.630786 1 Gd fyyz 100 1.629627 1 Gd fyzz
183 0.560801 2 Br fyyz 184 0.560403 2 Br fyzz
98 -0.543169 1 Gd fyyy 101 -0.543555 1 Gd fzzz
69 -0.422678 1 Gd fyyz 70 -0.422378 1 Gd fyzz
89 -0.235548 1 Gd fyyz 90 -0.235381 1 Gd fyzz
Vector 82 Occ=0.000000D+00 E= 4.814976D-01
MO Center= -6.1D-01, 3.6D-10, 3.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.629627 1 Gd fyyz 100 -1.630787 1 Gd fyzz
183 0.560403 2 Br fyyz 184 -0.560801 2 Br fyzz
98 0.543555 1 Gd fyyy 101 -0.543168 1 Gd fzzz
69 -0.422378 1 Gd fyyz 70 0.422678 1 Gd fyzz
89 -0.235381 1 Gd fyyz 90 0.235548 1 Gd fyzz
Vector 83 Occ=0.000000D+00 E= 5.586552D-01
MO Center= 6.4D-01, -1.8D-11, 1.6D-11, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.816228 1 Gd s 20 4.108688 1 Gd px
26 3.941453 1 Gd px 123 -3.762153 2 Br s
95 -3.097552 1 Gd fxyy 97 -3.097552 1 Gd fxzz
23 2.823981 1 Gd px 130 -2.516164 2 Br px
82 -2.447686 1 Gd fxxx 85 -2.341415 1 Gd fxyy
Vector 84 Occ=0.000000D+00 E= 5.897215D-01
MO Center= 1.4D+00, -4.5D-12, -4.0D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.262771 2 Br fyyz 184 0.962966 2 Br fyzz
99 -0.764456 1 Gd fyyz 185 -0.754284 2 Br fzzz
100 -0.325329 1 Gd fyzz 182 -0.321000 2 Br fyyy
173 -0.261362 2 Br fyyz 101 0.254912 1 Gd fzzz
109 0.205032 1 Gd gxyyz 69 0.190214 1 Gd fyyz
Vector 85 Occ=0.000000D+00 E= 5.897215D-01
MO Center= 1.4D+00, -3.5D-12, -3.8D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.262771 2 Br fyzz 183 -0.962965 2 Br fyyz
100 -0.764455 1 Gd fyzz 182 -0.754284 2 Br fyyy
99 0.325328 1 Gd fyyz 185 0.321000 2 Br fzzz
174 -0.261363 2 Br fyzz 98 0.254913 1 Gd fyyy
110 0.205032 1 Gd gxyzz 70 0.190214 1 Gd fyzz
Vector 86 Occ=0.000000D+00 E= 5.900304D-01
MO Center= 5.8D-01, 1.3D-08, 1.3D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.413132 2 Br fxxy 178 1.401766 2 Br fxxz
131 -0.959078 2 Br py 132 -0.951364 2 Br pz
155 0.816251 2 Br dxy 156 0.809686 2 Br dxz
98 -0.742961 1 Gd fyyy 100 -0.743020 1 Gd fyzz
99 -0.737044 1 Gd fyyz 101 -0.736985 1 Gd fzzz
Vector 87 Occ=0.000000D+00 E= 5.900304D-01
MO Center= 5.8D-01, -2.0D-10, 8.0D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.413132 2 Br fxxz 177 1.401766 2 Br fxxy
132 0.959078 2 Br pz 131 -0.951364 2 Br py
156 -0.816251 2 Br dxz 155 0.809686 2 Br dxy
99 0.743020 1 Gd fyyz 101 0.742961 1 Gd fzzz
98 -0.736985 1 Gd fyyy 100 -0.737044 1 Gd fyzz
Vector 88 Occ=0.000000D+00 E= 7.015282D-01
MO Center= 6.4D-01, 7.7D-11, 7.7D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.649028 2 Br fxyz 96 2.919807 1 Gd fxyz
66 -0.643577 1 Gd fxyz 106 -0.536649 1 Gd gxxyz
164 -0.491170 2 Br dyz 60 0.482223 1 Gd dyz
170 -0.307593 2 Br fxyz 86 -0.261326 1 Gd fxyz
54 -0.211545 1 Gd dyz 158 0.207875 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 7.015284D-01
MO Center= 6.4D-01, 7.4D-11, 7.4D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.824514 2 Br fxyy 181 -1.824514 2 Br fxzz
95 1.459904 1 Gd fxyy 97 -1.459904 1 Gd fxzz
65 -0.321789 1 Gd fxyy 67 0.321789 1 Gd fxzz
105 -0.268331 1 Gd gxxyy 107 0.268331 1 Gd gxxzz
163 -0.245585 2 Br dyy 165 0.245585 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 7.818509D-01
MO Center= 8.8D-01, 4.2D-06, 4.2D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.438985 2 Br s 122 6.694605 2 Br s
163 -4.006021 2 Br dyy 165 -4.006021 2 Br dzz
160 -3.878932 2 Br dxx 154 -3.484899 2 Br dxx
121 -3.356276 2 Br s 130 -2.987687 2 Br px
56 2.899480 1 Gd dxx 26 2.464688 1 Gd px
Vector 91 Occ=0.000000D+00 E= 7.821789D-01
MO Center= 1.7D+00, -4.2D-06, -4.2D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.269351 2 Br py 132 7.237143 2 Br pz
182 -3.945637 2 Br fyyy 183 -3.928155 2 Br fyyz
184 -3.945637 2 Br fyzz 185 -3.928155 2 Br fzzz
128 3.818138 2 Br py 129 3.801221 2 Br pz
137 3.620595 2 Br py 138 3.604553 2 Br pz
Vector 92 Occ=0.000000D+00 E= 7.821789D-01
MO Center= 1.7D+00, 1.6D-09, -1.5D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.237143 2 Br py 132 -7.269351 2 Br pz
182 -3.928155 2 Br fyyy 183 3.945637 2 Br fyyz
184 -3.928155 2 Br fyzz 185 3.945637 2 Br fzzz
128 3.801221 2 Br py 129 -3.818138 2 Br pz
137 3.604553 2 Br py 138 -3.620595 2 Br pz
Vector 93 Occ=0.000000D+00 E= 8.309908D-01
MO Center= 1.2D+00, -5.5D-09, -5.6D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.528231 2 Br s 130 -7.146749 2 Br px
136 -6.461357 2 Br px 123 5.279266 2 Br s
176 4.414969 2 Br fxxx 26 -4.161613 1 Gd px
127 -3.722395 2 Br px 56 -3.367540 1 Gd dxx
179 3.350955 2 Br fxyy 181 3.350955 2 Br fxzz
Vector 94 Occ=0.000000D+00 E= 9.083045D-01
MO Center= 1.2D+00, 4.7D-10, 8.6D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.008462 2 Br px 160 -6.987136 2 Br dxx
26 6.363318 1 Gd px 179 -6.118865 2 Br fxyy
181 -6.118865 2 Br fxzz 130 5.569034 2 Br px
56 4.329866 1 Gd dxx 50 3.895148 1 Gd dxx
53 3.733751 1 Gd dyy 55 3.733751 1 Gd dzz
Vector 95 Occ=0.000000D+00 E= 9.135261D-01
MO Center= 3.7D-01, 1.1D-08, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.477927 2 Br fxxy 178 -2.460923 2 Br fxxz
93 2.305413 1 Gd fxxy 94 2.289593 1 Gd fxxz
57 1.428635 1 Gd dxy 58 1.418831 1 Gd dxz
161 1.419081 2 Br dxy 162 1.409343 2 Br dxz
131 0.849029 2 Br py 132 0.843203 2 Br pz
Vector 96 Occ=0.000000D+00 E= 9.135261D-01
MO Center= 3.7D-01, 1.2D-10, 1.0D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.477927 2 Br fxxz 177 -2.460923 2 Br fxxy
94 -2.305413 1 Gd fxxz 93 2.289593 1 Gd fxxy
58 -1.428635 1 Gd dxz 57 1.418831 1 Gd dxy
162 -1.419081 2 Br dxz 161 1.409343 2 Br dxy
132 -0.849029 2 Br pz 131 0.843203 2 Br py
Vector 97 Occ=0.000000D+00 E= 1.071493D+00
MO Center= 4.8D-01, 1.1D-08, 1.1D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.418523 2 Br px 8 6.859744 1 Gd s
26 -5.569328 1 Gd px 53 -5.470638 1 Gd dyy
55 -5.470638 1 Gd dzz 123 4.837972 2 Br s
56 -4.548298 1 Gd dxx 50 -4.507962 1 Gd dxx
92 -4.475503 1 Gd fxxx 160 3.862107 2 Br dxx
Vector 98 Occ=0.000000D+00 E= 1.442569D+00
MO Center= -1.6D-01, 5.7D-08, 5.7D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.788346 1 Gd s 50 -7.122067 1 Gd dxx
9 -6.683954 1 Gd s 114 5.823563 1 Gd gyyzz
53 -5.246821 1 Gd dyy 55 -5.246821 1 Gd dzz
105 4.871872 1 Gd gxxyy 107 4.871872 1 Gd gxxzz
102 4.762522 1 Gd gxxxx 20 3.245760 1 Gd px
Vector 99 Occ=0.000000D+00 E= 1.469802D+00
MO Center= -8.6D-01, 3.1D-10, 3.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 100 Occ=0.000000D+00 E= 1.469802D+00
MO Center= -8.6D-01, 3.1D-10, 3.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.437306 1 Gd gyyzz 112 -0.739380 1 Gd gyyyy
116 -0.739380 1 Gd gzzzz 7 0.065016 1 Gd s
Vector 101 Occ=0.000000D+00 E= 1.472927D+00
MO Center= -8.2D-01, -1.5D-09, -1.5D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.431324 1 Gd gxyyz 110 -4.386566 1 Gd gxyzz
111 -1.477096 1 Gd gxzzz 108 1.462177 1 Gd gxyyy
173 -0.210798 2 Br fyyz 174 0.208669 2 Br fyzz
175 0.070268 2 Br fzzz 172 -0.069558 2 Br fyyy
Vector 102 Occ=0.000000D+00 E= 1.472927D+00
MO Center= -8.2D-01, -1.5D-09, -1.5D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.431324 1 Gd gxyzz 109 4.386566 1 Gd gxyyz
108 -1.477096 1 Gd gxyyy 111 -1.462177 1 Gd gxzzz
174 -0.210798 2 Br fyzz 173 -0.208669 2 Br fyyz
172 0.070268 2 Br fyyy 175 0.069558 2 Br fzzz
Vector 103 Occ=0.000000D+00 E= 1.511172D+00
MO Center= -5.6D-01, -4.7D-10, -4.6D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.235397 1 Gd gxxyy 107 -3.235397 1 Gd gxxzz
112 -0.543808 1 Gd gyyyy 116 0.543808 1 Gd gzzzz
179 0.296743 2 Br fxyy 181 -0.296743 2 Br fxzz
151 -0.287630 2 Br dyy 153 0.287630 2 Br dzz
169 0.272071 2 Br fxyy 171 -0.272071 2 Br fxzz
Vector 104 Occ=0.000000D+00 E= 1.511172D+00
MO Center= -5.6D-01, -4.3D-10, -4.3D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.470772 1 Gd gxxyz 113 -1.087637 1 Gd gyyyz
115 -1.087637 1 Gd gyzzz 180 0.593486 2 Br fxyz
152 -0.575261 2 Br dyz 170 0.544143 2 Br fxyz
158 0.456660 2 Br dyz 164 -0.294732 2 Br dyz
96 0.249496 1 Gd fxyz 146 0.185095 2 Br dyz
Vector 105 Occ=0.000000D+00 E= 1.531327D+00
MO Center= -7.9D-01, 3.3D-06, 3.3D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.298780 1 Gd s 9 -10.424209 1 Gd s
105 8.716296 1 Gd gxxyy 107 8.716296 1 Gd gxxzz
53 -7.586079 1 Gd dyy 55 -7.586079 1 Gd dzz
114 7.308422 1 Gd gyyzz 122 6.388610 2 Br s
50 -5.974184 1 Gd dxx 59 3.661890 1 Gd dyy
Vector 106 Occ=0.000000D+00 E= 1.531449D+00
MO Center= -1.6D-01, -3.2D-06, -3.2D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.868635 1 Gd gxxxy 104 2.843879 1 Gd gxxxz
131 2.341046 2 Br py 132 2.320844 2 Br pz
177 -2.108184 2 Br fxxy 178 -2.089991 2 Br fxxz
21 1.813115 1 Gd py 24 1.814381 1 Gd py
22 1.797468 1 Gd pz 25 1.798723 1 Gd pz
Vector 107 Occ=0.000000D+00 E= 1.531449D+00
MO Center= -1.6D-01, 2.6D-08, -2.7D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.868635 1 Gd gxxxz 103 2.843879 1 Gd gxxxy
132 -2.341046 2 Br pz 131 2.320844 2 Br py
178 2.108184 2 Br fxxz 177 -2.089991 2 Br fxxy
22 -1.813115 1 Gd pz 25 -1.814381 1 Gd pz
21 1.797468 1 Gd py 24 1.798723 1 Gd py
Vector 108 Occ=0.000000D+00 E= 1.643154D+00
MO Center= -3.5D-01, 1.0D-07, 1.0D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.370135 1 Gd px 122 10.052588 2 Br s
20 8.648464 1 Gd px 85 -6.609162 1 Gd fxyy
87 -6.609162 1 Gd fxzz 82 -6.541258 1 Gd fxxx
92 -5.629784 1 Gd fxxx 95 -5.237178 1 Gd fxyy
97 -5.237178 1 Gd fxzz 17 -4.874085 1 Gd px
Vector 109 Occ=0.000000D+00 E= 1.678278D+00
MO Center= -8.4D-01, -1.6D-07, -1.6D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.435899 1 Gd py 25 9.425540 1 Gd pz
21 7.793328 1 Gd py 22 7.784772 1 Gd pz
83 -5.835877 1 Gd fxxy 84 -5.829471 1 Gd fxxz
88 -5.752796 1 Gd fyyy 89 -5.746485 1 Gd fyyz
90 -5.752800 1 Gd fyzz 91 -5.746481 1 Gd fzzz
Vector 110 Occ=0.000000D+00 E= 1.678278D+00
MO Center= -8.4D-01, 1.3D-09, 1.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.425540 1 Gd py 25 -9.435899 1 Gd pz
21 7.784772 1 Gd py 22 -7.793328 1 Gd pz
83 -5.829471 1 Gd fxxy 84 5.835877 1 Gd fxxz
88 -5.746481 1 Gd fyyy 89 5.752800 1 Gd fyyz
90 -5.746485 1 Gd fyzz 91 5.752796 1 Gd fzzz
Vector 111 Occ=0.000000D+00 E= 1.723822D+00
MO Center= 6.5D-01, 1.8D-09, 1.8D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.521162 2 Br dxy 156 -1.517131 2 Br dxz
149 1.503978 2 Br dxy 150 1.499993 2 Br dxz
45 -1.155787 1 Gd dxy 46 -1.152725 1 Gd dxz
51 0.615275 1 Gd dxy 52 0.613645 1 Gd dxz
167 -0.558808 2 Br fxxy 168 -0.557327 2 Br fxxz
Vector 112 Occ=0.000000D+00 E= 1.723822D+00
MO Center= 6.5D-01, 1.5D-10, 1.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.517131 2 Br dxy 156 1.521162 2 Br dxz
149 1.499993 2 Br dxy 150 -1.503978 2 Br dxz
45 -1.152725 1 Gd dxy 46 1.155787 1 Gd dxz
51 0.613645 1 Gd dxy 52 -0.615275 1 Gd dxz
167 -0.557327 2 Br fxxy 168 0.558808 2 Br fxxz
Vector 113 Occ=0.000000D+00 E= 1.736767D+00
MO Center= 1.0D+00, -3.8D-10, -3.8D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.370455 2 Br dyz 158 -2.320727 2 Br dyz
106 1.785089 1 Gd gxxyz 48 1.431852 1 Gd dyz
54 -1.359415 1 Gd dyz 164 0.882125 2 Br dyz
146 -0.693243 2 Br dyz 42 -0.342462 1 Gd dyz
60 0.325568 1 Gd dyz 36 -0.308798 1 Gd dyz
Vector 114 Occ=0.000000D+00 E= 1.736768D+00
MO Center= 1.0D+00, -2.9D-10, -2.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.185228 2 Br dyy 153 -1.185228 2 Br dzz
157 -1.160364 2 Br dyy 159 1.160363 2 Br dzz
105 0.892556 1 Gd gxxyy 107 -0.892556 1 Gd gxxzz
47 0.715931 1 Gd dyy 49 -0.715931 1 Gd dzz
53 -0.679727 1 Gd dyy 55 0.679727 1 Gd dzz
Vector 115 Occ=0.000000D+00 E= 1.785310D+00
MO Center= 1.7D+00, 6.8D-10, 6.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.432590 2 Br fyyz 183 -2.309009 2 Br fyyz
175 -1.144207 2 Br fzzz 185 0.769661 2 Br fzzz
109 0.733872 1 Gd gxyyz 111 -0.244620 1 Gd gxzzz
89 0.112190 1 Gd fyyz 69 -0.050982 1 Gd fyyz
174 -0.044878 2 Br fyzz 91 -0.037397 1 Gd fzzz
Vector 116 Occ=0.000000D+00 E= 1.785310D+00
MO Center= 1.7D+00, 6.6D-10, 6.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.432590 2 Br fyzz 184 -2.309009 2 Br fyzz
172 -1.144207 2 Br fyyy 182 0.769661 2 Br fyyy
110 0.733872 1 Gd gxyzz 108 -0.244620 1 Gd gxyyy
90 0.112190 1 Gd fyzz 70 -0.050982 1 Gd fyzz
173 0.044878 2 Br fyyz 88 -0.037397 1 Gd fyyy
Vector 117 Occ=0.000000D+00 E= 1.795647D+00
MO Center= -1.8D-01, -2.6D-09, -2.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.992194 1 Gd dyz 106 -1.599738 1 Gd gxxyz
170 -1.410686 2 Br fxyz 158 1.290336 2 Br dyz
152 -1.244781 2 Br dyz 113 -1.235707 1 Gd gyyyz
115 -1.235707 1 Gd gyzzz 180 0.956578 2 Br fxyz
60 0.772377 1 Gd dyz 164 -0.657743 2 Br dyz
Vector 118 Occ=0.000000D+00 E= 1.795648D+00
MO Center= -1.8D-01, -2.5D-09, -2.5D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.996110 1 Gd dyy 49 -0.996110 1 Gd dzz
105 -0.799833 1 Gd gxxyy 107 0.799833 1 Gd gxxzz
169 -0.705355 2 Br fxyy 171 0.705355 2 Br fxzz
157 0.645167 2 Br dyy 159 -0.645168 2 Br dzz
151 -0.622390 2 Br dyy 153 0.622390 2 Br dzz
Vector 119 Occ=0.000000D+00 E= 1.807944D+00
MO Center= 1.7D+00, -1.0D-07, -1.0D-07, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 68.999227 2 Br s 121 -22.214525 2 Br s
154 -21.637666 2 Br dxx 157 -20.416693 2 Br dyy
159 -20.416693 2 Br dzz 123 18.884592 2 Br s
160 -12.934631 2 Br dxx 163 -12.248907 2 Br dyy
165 -12.248907 2 Br dzz 53 3.830793 1 Gd dyy
Vector 120 Occ=0.000000D+00 E= 1.814450D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.511006 2 Br fxyz 180 -4.091580 2 Br fxyz
106 -1.584217 1 Gd gxxyz 48 0.564469 1 Gd dyz
86 -0.413250 1 Gd fxyz 96 -0.399536 1 Gd fxyz
66 0.215284 1 Gd fxyz 152 -0.168467 2 Br dyz
158 0.168666 2 Br dyz 36 -0.166738 1 Gd dyz
Vector 121 Occ=0.000000D+00 E= 1.814450D+00
MO Center= 1.5D+00, -1.0D-10, -1.0D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.755500 2 Br fxyy 171 -2.755500 2 Br fxzz
179 -2.045788 2 Br fxyy 181 2.045788 2 Br fxzz
105 -0.792106 1 Gd gxxyy 107 0.792106 1 Gd gxxzz
47 0.282241 1 Gd dyy 49 -0.282241 1 Gd dzz
85 -0.206625 1 Gd fxyy 87 0.206625 1 Gd fxzz
Vector 122 Occ=0.000000D+00 E= 1.891107D+00
MO Center= 5.0D-01, 4.6D-09, 4.6D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.630182 2 Br s 20 7.194232 1 Gd px
23 6.869683 1 Gd px 130 6.579760 2 Br px
82 -5.246100 1 Gd fxxx 85 -4.373164 1 Gd fxyy
87 -4.373164 1 Gd fxzz 154 -3.976277 2 Br dxx
95 -3.811311 1 Gd fxyy 97 -3.811311 1 Gd fxzz
Vector 123 Occ=0.000000D+00 E= 1.912204D+00
MO Center= 1.2D+00, -3.7D-09, -3.7D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.550557 2 Br fxxy 168 2.530939 2 Br fxxz
108 2.226234 1 Gd gxyyy 110 2.226233 1 Gd gxyzz
109 2.209109 1 Gd gxyyz 111 2.209111 1 Gd gxzzz
177 -2.203160 2 Br fxxy 178 -2.186214 2 Br fxxz
51 -2.175084 1 Gd dxy 52 -2.158354 1 Gd dxz
Vector 124 Occ=0.000000D+00 E= 1.912204D+00
MO Center= 1.2D+00, -1.5D-10, -1.4D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -2.550557 2 Br fxxz 167 2.530939 2 Br fxxy
109 -2.226233 1 Gd gxyyz 111 -2.226234 1 Gd gxzzz
108 2.209111 1 Gd gxyyy 110 2.209109 1 Gd gxyzz
178 2.203160 2 Br fxxz 177 -2.186214 2 Br fxxy
52 2.175084 1 Gd dxz 51 -2.158354 1 Gd dxy
Vector 125 Occ=0.000000D+00 E= 1.993188D+00
MO Center= 3.0D-01, 4.4D-08, 4.3D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.757350 1 Gd gxxxy 104 3.730572 1 Gd gxxxz
51 -3.305762 1 Gd dxy 52 -3.282202 1 Gd dxz
108 2.168993 1 Gd gxyyy 110 2.168993 1 Gd gxyzz
109 2.153535 1 Gd gxyyz 111 2.153535 1 Gd gxzzz
155 1.515248 2 Br dxy 156 1.504449 2 Br dxz
Vector 126 Occ=0.000000D+00 E= 1.993188D+00
MO Center= 3.0D-01, -8.5D-10, -1.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -3.757350 1 Gd gxxxz 103 3.730572 1 Gd gxxxy
52 3.305762 1 Gd dxz 51 -3.282202 1 Gd dxy
109 -2.168993 1 Gd gxyyz 111 -2.168993 1 Gd gxzzz
108 2.153535 1 Gd gxyyy 110 2.153535 1 Gd gxyzz
156 -1.515248 2 Br dxz 155 1.504449 2 Br dxy
Vector 127 Occ=0.000000D+00 E= 2.065131D+00
MO Center= 1.3D+00, -2.2D-08, -2.2D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.999774 2 Br s 130 -9.991942 2 Br px
136 -8.779810 2 Br px 8 6.966304 1 Gd s
179 6.621355 2 Br fxyy 181 6.621355 2 Br fxzz
121 -6.077557 2 Br s 53 -6.042633 1 Gd dyy
55 -6.042633 1 Gd dzz 157 -5.800942 2 Br dyy
Vector 128 Occ=0.000000D+00 E= 2.114943D+00
MO Center= 1.7D+00, -1.9D-09, -1.9D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.794723 2 Br pz 131 18.497186 2 Br py
129 10.775115 2 Br pz 128 10.604535 2 Br py
135 -6.329125 2 Br pz 134 -6.228930 2 Br py
183 -6.132365 2 Br fyyz 185 -6.132367 2 Br fzzz
178 -6.014924 2 Br fxxz 182 -6.035286 2 Br fyyy
Vector 129 Occ=0.000000D+00 E= 2.114943D+00
MO Center= 1.7D+00, 1.5D-10, -1.6D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.794723 2 Br py 132 -18.497186 2 Br pz
128 10.775115 2 Br py 129 -10.604535 2 Br pz
134 -6.329125 2 Br py 135 6.228930 2 Br pz
182 -6.132367 2 Br fyyy 184 -6.132365 2 Br fyzz
177 -6.014924 2 Br fxxy 183 6.035285 2 Br fyyz
Vector 130 Occ=0.000000D+00 E= 2.252706D+00
MO Center= -8.6D-01, 5.0D-10, 5.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.254876 1 Gd fyyz 90 -2.211457 1 Gd fyzz
99 -1.175047 1 Gd fyyz 100 1.152421 1 Gd fyzz
91 -0.751587 1 Gd fzzz 69 -0.738292 1 Gd fyyz
88 0.737115 1 Gd fyyy 70 0.724076 1 Gd fyzz
79 -0.511416 1 Gd fyyz 80 0.501568 1 Gd fyzz
Vector 131 Occ=0.000000D+00 E= 2.252706D+00
MO Center= -8.6D-01, 4.6D-10, 4.6D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.254876 1 Gd fyzz 89 2.211457 1 Gd fyyz
100 -1.175047 1 Gd fyzz 99 -1.152421 1 Gd fyyz
88 -0.751587 1 Gd fyyy 70 -0.738292 1 Gd fyzz
91 -0.737115 1 Gd fzzz 69 -0.724076 1 Gd fyyz
80 -0.511416 1 Gd fyzz 79 -0.501568 1 Gd fyyz
Vector 132 Occ=0.000000D+00 E= 2.305024D+00
MO Center= -8.3D-01, 3.0D-10, 3.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.204658 1 Gd fxyz 96 -3.035899 1 Gd fxyz
66 -1.666166 1 Gd fxyz 180 -1.197119 2 Br fxyz
76 -1.147281 1 Gd fxyz 170 0.816399 2 Br fxyz
106 -0.403127 1 Gd gxxyz 113 0.274759 1 Gd gyyyz
115 0.274759 1 Gd gyzzz 54 -0.234542 1 Gd dyz
Vector 133 Occ=0.000000D+00 E= 2.305024D+00
MO Center= -8.3D-01, 2.7D-10, 2.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.602329 1 Gd fxyy 87 -2.602329 1 Gd fxzz
95 -1.517949 1 Gd fxyy 97 1.517949 1 Gd fxzz
65 -0.833083 1 Gd fxyy 67 0.833083 1 Gd fxzz
179 -0.598559 2 Br fxyy 181 0.598559 2 Br fxzz
75 -0.573641 1 Gd fxyy 77 0.573641 1 Gd fxzz
Vector 134 Occ=0.000000D+00 E= 2.351668D+00
MO Center= 8.2D-01, 3.0D-08, 3.0D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.262304 2 Br s 130 16.200429 2 Br px
121 -12.125592 2 Br s 157 -11.561919 2 Br dyy
159 -11.561919 2 Br dzz 123 9.298922 2 Br s
127 9.288008 2 Br px 154 -8.982457 2 Br dxx
160 -7.439445 2 Br dxx 176 -7.411110 2 Br fxxx
Vector 135 Occ=0.000000D+00 E= 2.462400D+00
MO Center= -8.5D-01, -6.8D-08, -6.8D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.907991 1 Gd dxy 52 2.892414 1 Gd dxz
103 -2.556771 1 Gd gxxxy 104 -2.543075 1 Gd gxxxz
93 -2.293110 1 Gd fxxy 94 -2.280827 1 Gd fxxz
83 2.218160 1 Gd fxxy 84 2.206279 1 Gd fxxz
108 -1.491317 1 Gd gxyyy 110 -1.491317 1 Gd gxyzz
Vector 136 Occ=0.000000D+00 E= 2.462400D+00
MO Center= -8.5D-01, 6.9D-10, -9.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.907991 1 Gd dxz 51 2.892414 1 Gd dxy
104 2.556771 1 Gd gxxxz 103 -2.543075 1 Gd gxxxy
94 2.293110 1 Gd fxxz 93 -2.280827 1 Gd fxxy
84 -2.218160 1 Gd fxxz 83 2.206279 1 Gd fxxy
109 1.491317 1 Gd gxyyz 111 1.491317 1 Gd gxzzz
Vector 137 Occ=0.000000D+00 E= 2.483300D+00
MO Center= -1.5D-01, 5.9D-08, 6.0D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.148488 2 Br s 130 10.119730 2 Br px
127 5.865383 2 Br px 154 -4.216807 2 Br dxx
114 -3.603993 1 Gd gyyzz 133 -3.579082 2 Br px
179 -3.333553 2 Br fxyy 181 -3.333553 2 Br fxzz
53 3.232512 1 Gd dyy 55 3.232512 1 Gd dzz
Vector 138 Occ=0.000000D+00 E= 2.704723D+00
MO Center= -1.8D-02, 4.2D-09, 4.4D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.052984 2 Br px 122 12.155310 2 Br s
127 10.256826 2 Br px 136 7.075308 2 Br px
53 7.028325 1 Gd dyy 55 7.028325 1 Gd dzz
114 -6.906327 1 Gd gyyzz 133 -5.933625 2 Br px
169 -5.818185 2 Br fxyy 171 -5.818185 2 Br fxzz
Vector 139 Occ=0.000000D+00 E= 3.578018D+00
MO Center= -8.5D-01, -2.0D-08, -2.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.479947 1 Gd gyyzz 105 16.569450 1 Gd gxxyy
107 16.569450 1 Gd gxxzz 53 -12.845400 1 Gd dyy
55 -12.845400 1 Gd dzz 50 -9.923244 1 Gd dxx
112 9.239789 1 Gd gyyyy 116 9.239789 1 Gd gzzzz
6 8.213991 1 Gd s 9 -7.424033 1 Gd s
Vector 140 Occ=0.000000D+00 E= 3.823801D+00
MO Center= -8.8D-01, 3.6D-10, 3.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.523073 1 Gd dyz 106 -39.211563 1 Gd gxxyz
113 -39.265648 1 Gd gyyyz 115 -39.265648 1 Gd gyzzz
48 -16.908014 1 Gd dyz 42 3.276511 1 Gd dyz
60 -2.471270 1 Gd dyz 164 0.328424 2 Br dyz
158 -0.275204 2 Br dyz 36 -0.262624 1 Gd dyz
Vector 141 Occ=0.000000D+00 E= 3.823832D+00
MO Center= -8.8D-01, 3.3D-10, 3.3D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.261526 1 Gd dyy 55 -31.261526 1 Gd dzz
105 -19.605775 1 Gd gxxyy 107 19.605775 1 Gd gxxzz
112 -19.632819 1 Gd gyyyy 116 19.632819 1 Gd gzzzz
47 -8.454000 1 Gd dyy 49 8.454000 1 Gd dzz
41 1.638251 1 Gd dyy 43 -1.638251 1 Gd dzz
Vector 142 Occ=0.000000D+00 E= 4.169438D+00
MO Center= 1.0D+00, -3.5D-08, -3.5D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 20.831318 1 Gd px 130 19.373953 2 Br px
85 -10.846118 1 Gd fxyy 87 -10.846118 1 Gd fxzz
82 -10.551793 1 Gd fxxx 127 10.397064 2 Br px
17 -7.085047 1 Gd px 169 -7.021475 2 Br fxyy
171 -7.021475 2 Br fxzz 166 -6.964572 2 Br fxxx
Vector 143 Occ=0.000000D+00 E= 4.197132D+00
MO Center= 1.4D+00, 2.1D-09, 2.2D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.671638 2 Br pz 131 25.489970 2 Br py
52 -15.640507 1 Gd dxz 51 -15.529825 1 Gd dxy
129 13.725352 2 Br pz 128 13.628223 2 Br py
109 9.953406 1 Gd gxyyz 111 9.953407 1 Gd gxzzz
108 9.882971 1 Gd gxyyy 110 9.882970 1 Gd gxyzz
Vector 144 Occ=0.000000D+00 E= 4.197132D+00
MO Center= 1.4D+00, -6.2D-11, -8.2D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.671638 2 Br py 132 -25.489970 2 Br pz
51 -15.640506 1 Gd dxy 52 15.529825 1 Gd dxz
128 13.725352 2 Br py 129 -13.628223 2 Br pz
108 9.953406 1 Gd gxyyy 110 9.953406 1 Gd gxyzz
109 -9.882970 1 Gd gxyyz 111 -9.882970 1 Gd gxzzz
Vector 145 Occ=0.000000D+00 E= 4.274950D+00
MO Center= -1.2D+00, 9.9D-08, 1.0D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.666440 1 Gd pz 21 30.720970 1 Gd py
52 20.061007 1 Gd dxz 51 19.462042 1 Gd dxy
84 -16.092660 1 Gd fxxz 89 -16.018964 1 Gd fyyz
91 -16.018965 1 Gd fzzz 83 -15.612179 1 Gd fxxy
88 -15.540684 1 Gd fyyy 90 -15.540683 1 Gd fyzz
Vector 146 Occ=0.000000D+00 E= 4.274950D+00
MO Center= -1.2D+00, 1.3D-09, -1.7D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.666440 1 Gd py 22 -30.720969 1 Gd pz
51 20.061007 1 Gd dxy 52 -19.462042 1 Gd dxz
83 -16.092660 1 Gd fxxy 88 -16.018965 1 Gd fyyy
90 -16.018964 1 Gd fyzz 84 15.612179 1 Gd fxxz
89 15.540683 1 Gd fyyz 91 15.540684 1 Gd fzzz
Vector 147 Occ=0.000000D+00 E= 4.353062D+00
MO Center= -4.4D-01, -4.6D-08, -4.7D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 41.224443 1 Gd px 82 -21.014621 1 Gd fxxx
85 -20.856876 1 Gd fxyy 87 -20.856876 1 Gd fxzz
17 -13.731654 1 Gd px 130 10.686593 2 Br px
50 8.768985 1 Gd dxx 23 6.682956 1 Gd px
122 6.604586 2 Br s 127 5.834824 2 Br px
Vector 148 Occ=0.000000D+00 E= 4.414369D+00
MO Center= -2.0D-01, 3.5D-11, -6.2D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -38.882158 1 Gd dxz 51 38.403999 1 Gd dxy
109 24.410146 1 Gd gxyyz 111 24.410149 1 Gd gxzzz
108 -24.109961 1 Gd gxyyy 110 -24.109959 1 Gd gxyzz
104 23.916242 1 Gd gxxxz 103 -23.622128 1 Gd gxxxy
22 16.023109 1 Gd pz 21 -15.826062 1 Gd py
Vector 149 Occ=0.000000D+00 E= 4.414369D+00
MO Center= -2.0D-01, -4.8D-08, -4.7D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 38.882158 1 Gd dxy 52 38.403999 1 Gd dxz
108 -24.410149 1 Gd gxyyy 110 -24.410146 1 Gd gxyzz
109 -24.109959 1 Gd gxyyz 111 -24.109961 1 Gd gxzzz
103 -23.916242 1 Gd gxxxy 104 -23.622128 1 Gd gxxxz
21 -16.023109 1 Gd py 22 -15.826062 1 Gd pz
Vector 150 Occ=0.000000D+00 E= 4.508355D+00
MO Center= 1.5D+00, 2.9D-08, 2.9D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.677015 2 Br px 127 23.034386 2 Br px
20 -17.379394 1 Gd px 166 -14.934965 2 Br fxxx
169 -14.867163 2 Br fxyy 171 -14.867163 2 Br fxzz
179 -12.096545 2 Br fxyy 181 -12.096545 2 Br fxzz
122 11.997159 2 Br s 176 -11.594967 2 Br fxxx
Vector 151 Occ=0.000000D+00 E= 5.283310D+00
MO Center= -5.8D-01, 2.5D-09, 2.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.762102 1 Gd dxx 102 -21.662125 1 Gd gxxxx
114 16.759858 1 Gd gyyzz 105 -14.084943 1 Gd gxxyy
107 -14.084943 1 Gd gxxzz 53 -11.809777 1 Gd dyy
55 -11.809777 1 Gd dzz 20 -8.613334 1 Gd px
112 8.379931 1 Gd gyyyy 116 8.379931 1 Gd gzzzz
Vector 152 Occ=0.000000D+00 E= 6.387184D+00
MO Center= -8.6D-01, 1.4D-09, 1.4D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.149092 1 Gd s 105 -6.620546 1 Gd gxxyy
107 -6.620546 1 Gd gxxzz 114 -5.879780 1 Gd gyyzz
6 -4.823657 1 Gd s 50 4.441550 1 Gd dxx
102 -3.650972 1 Gd gxxxx 53 3.248853 1 Gd dyy
55 3.248853 1 Gd dzz 44 -3.215375 1 Gd dxx
Vector 153 Occ=0.000000D+00 E= 7.184903D+00
MO Center= -8.6D-01, -7.8D-10, -7.8D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.713118 1 Gd fyzz 79 2.617775 1 Gd fyyz
90 -1.854225 1 Gd fyzz 89 -1.789064 1 Gd fyyz
70 -1.516590 1 Gd fyzz 69 -1.463294 1 Gd fyyz
78 -0.904381 1 Gd fyyy 81 -0.872599 1 Gd fzzz
88 0.618028 1 Gd fyyy 91 0.596309 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 7.184903D+00
MO Center= -8.6D-01, -7.0D-10, -7.0D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.713118 1 Gd fyyz 80 -2.617775 1 Gd fyzz
89 -1.854225 1 Gd fyyz 90 1.789064 1 Gd fyzz
69 -1.516590 1 Gd fyyz 70 1.463294 1 Gd fyzz
81 -0.904381 1 Gd fzzz 78 0.872599 1 Gd fyyy
91 0.618028 1 Gd fzzz 88 -0.596309 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.214585D+00
MO Center= -8.6D-01, -3.9D-10, -3.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.181789 1 Gd fxyz 86 -4.289954 1 Gd fxyz
66 -3.438156 1 Gd fxyz 96 1.478767 1 Gd fxyz
180 0.317752 2 Br fxyz 170 -0.139235 2 Br fxyz
106 0.114418 1 Gd gxxyz 164 -0.078664 2 Br dyz
42 0.060621 1 Gd dyz 60 0.050677 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.214586D+00
MO Center= -8.6D-01, -4.4D-10, -4.4D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.090894 1 Gd fxyy 77 -3.090894 1 Gd fxzz
85 -2.144977 1 Gd fxyy 87 2.144977 1 Gd fxzz
65 -1.719078 1 Gd fxyy 67 1.719078 1 Gd fxzz
95 0.739383 1 Gd fxyy 97 -0.739383 1 Gd fxzz
179 0.158876 2 Br fxyy 181 -0.158876 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.306833D+00
MO Center= -9.1D-01, 2.1D-09, 2.1D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.792326 1 Gd fxxy 74 2.785764 1 Gd fxxz
83 -2.036823 1 Gd fxxy 84 -2.032037 1 Gd fxxz
63 -1.529748 1 Gd fxxy 64 -1.526154 1 Gd fxxz
93 1.008661 1 Gd fxxy 94 1.006290 1 Gd fxxz
78 -0.705182 1 Gd fyyy 79 -0.703530 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.306833D+00
MO Center= -9.1D-01, 6.9D-12, -3.6D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.785764 1 Gd fxxy 74 -2.792326 1 Gd fxxz
83 -2.032037 1 Gd fxxy 84 2.036823 1 Gd fxxz
63 -1.526154 1 Gd fxxy 64 1.529748 1 Gd fxxz
93 1.006290 1 Gd fxxy 94 -1.008661 1 Gd fxxz
78 -0.703525 1 Gd fyyy 79 0.705187 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.377300D+00
MO Center= -9.3D-01, -1.7D-09, -1.7D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.472569 2 Br s 75 2.448539 1 Gd fxyy
77 2.448539 1 Gd fxzz 85 -2.039343 1 Gd fxyy
87 -2.039343 1 Gd fxzz 72 -1.614827 1 Gd fxxx
26 -1.460612 1 Gd px 65 -1.313930 1 Gd fxyy
67 -1.313930 1 Gd fxzz 136 -1.276386 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.710990D+00
MO Center= -8.7D-01, 8.0D-10, 8.0D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 14.981183 1 Gd dyz 106 -8.608071 1 Gd gxxyz
113 -8.613430 1 Gd gyyyz 115 -8.613430 1 Gd gyzzz
48 -7.353977 1 Gd dyz 42 5.563566 1 Gd dyz
36 -2.526245 1 Gd dyz 60 -0.916326 1 Gd dyz
164 0.137967 2 Br dyz 158 -0.097367 2 Br dyz
Vector 161 Occ=0.000000D+00 E= 7.710991D+00
MO Center= -8.7D-01, 7.1D-10, 7.1D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.490634 1 Gd dyy 55 -7.490634 1 Gd dzz
105 -4.304062 1 Gd gxxyy 107 4.304062 1 Gd gxxzz
112 -4.306741 1 Gd gyyyy 116 4.306741 1 Gd gzzzz
47 -3.677000 1 Gd dyy 49 3.677000 1 Gd dzz
41 2.781785 1 Gd dyy 43 -2.781785 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 8.041430D+00
MO Center= -8.1D-01, 2.5D-07, 2.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.981643 1 Gd dxy 52 17.948838 1 Gd dxz
108 -10.719687 1 Gd gxyyy 109 -10.700130 1 Gd gxyyz
110 -10.719687 1 Gd gxyzz 111 -10.700131 1 Gd gxzzz
103 -10.381371 1 Gd gxxxy 104 -10.362432 1 Gd gxxxz
45 -7.303329 1 Gd dxy 46 -7.290005 1 Gd dxz
Vector 163 Occ=0.000000D+00 E= 8.041430D+00
MO Center= -8.1D-01, 5.4D-11, 6.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.948838 1 Gd dxy 52 -17.981643 1 Gd dxz
108 -10.700131 1 Gd gxyyy 109 10.719687 1 Gd gxyyz
110 -10.700130 1 Gd gxyzz 111 10.719687 1 Gd gxzzz
103 -10.362432 1 Gd gxxxy 104 10.381371 1 Gd gxxxz
45 -7.290005 1 Gd dxy 46 7.303329 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 8.052806D+00
MO Center= -8.7D-01, -2.0D-07, -2.0D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.164001 1 Gd s 8 -23.153233 1 Gd s
114 16.292552 1 Gd gyyzz 105 15.226867 1 Gd gxxyy
107 15.226867 1 Gd gxxzz 47 9.939078 1 Gd dyy
49 9.939078 1 Gd dzz 44 9.138141 1 Gd dxx
53 -8.576787 1 Gd dyy 55 -8.576787 1 Gd dzz
Vector 165 Occ=0.000000D+00 E= 9.213503D+00
MO Center= 1.1D+00, 2.8D-08, 2.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 41.364280 2 Br s 122 35.815999 2 Br s
119 32.143967 2 Br s 121 -18.024069 2 Br s
157 -16.039185 2 Br dyy 159 -16.039185 2 Br dzz
154 -15.357464 2 Br dxx 50 -12.431352 1 Gd dxx
148 -11.801211 2 Br dxx 151 -11.769193 2 Br dyy
Vector 166 Occ=0.000000D+00 E= 9.691651D+00
MO Center= -9.2D-01, -2.6D-07, -2.6D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 147.859191 1 Gd px 82 -59.427458 1 Gd fxxx
85 -59.257374 1 Gd fxyy 87 -59.257374 1 Gd fxzz
17 -52.799713 1 Gd px 23 -17.922619 1 Gd px
120 8.203499 2 Br s 50 7.227260 1 Gd dxx
119 6.428509 2 Br s 122 5.771317 2 Br s
Vector 167 Occ=0.000000D+00 E= 9.697963D+00
MO Center= -8.6D-01, 1.5D-07, 1.8D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 119.835407 1 Gd pz 21 97.734262 1 Gd py
84 -48.280762 1 Gd fxxz 89 -48.310613 1 Gd fyyz
91 -48.310617 1 Gd fzzz 19 -42.896048 1 Gd pz
83 -39.376381 1 Gd fxxy 88 -39.400730 1 Gd fyyy
90 -39.400727 1 Gd fyzz 18 -34.984765 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.697963D+00
MO Center= -8.6D-01, 1.8D-08, -1.5D-08, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 119.835407 1 Gd py 22 -97.734262 1 Gd pz
83 -48.280762 1 Gd fxxy 88 -48.310617 1 Gd fyyy
90 -48.310613 1 Gd fyzz 18 -42.896048 1 Gd py
84 39.376381 1 Gd fxxz 89 39.400727 1 Gd fyyz
91 39.400730 1 Gd fzzz 19 34.984765 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 1.028682D+01
MO Center= -1.6D-01, 2.7D-08, 2.7D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 48.666740 1 Gd px 50 -36.264668 1 Gd dxx
120 -22.236615 2 Br s 85 -21.730914 1 Gd fxyy
87 -21.730914 1 Gd fxzz 82 -20.782371 1 Gd fxxx
102 19.786011 1 Gd gxxxx 17 -18.417231 1 Gd px
119 -17.623839 2 Br s 105 15.441022 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.780224D+01
MO Center= -8.8D-01, 5.1D-08, 5.1D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.851796 1 Gd s 5 -26.894727 1 Gd s
8 -21.200176 1 Gd s 38 -13.306213 1 Gd dxx
41 -13.028636 1 Gd dyy 43 -13.028636 1 Gd dzz
105 12.556624 1 Gd gxxyy 107 12.556624 1 Gd gxxzz
44 10.989486 1 Gd dxx 114 11.022027 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.926980D+01
MO Center= -8.6D-01, -5.0D-08, -5.4D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 60.119252 1 Gd pz 21 55.824935 1 Gd py
84 -26.093534 1 Gd fxxz 89 -26.105726 1 Gd fyyz
91 -26.105727 1 Gd fzzz 83 -24.229673 1 Gd fxxy
88 -24.240995 1 Gd fyyy 90 -24.240995 1 Gd fyzz
74 -12.754776 1 Gd fxxz 79 -12.748413 1 Gd fyyz
Vector 172 Occ=0.000000D+00 E= 1.926980D+01
MO Center= -8.6D-01, -2.0D-09, 1.8D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 60.119252 1 Gd py 22 -55.824935 1 Gd pz
83 -26.093534 1 Gd fxxy 88 -26.105727 1 Gd fyyy
90 -26.105726 1 Gd fyzz 84 24.229673 1 Gd fxxz
89 24.240995 1 Gd fyyz 91 24.240995 1 Gd fzzz
73 -12.754776 1 Gd fxxy 78 -12.748412 1 Gd fyyy
Vector 173 Occ=0.000000D+00 E= 1.931564D+01
MO Center= -8.4D-01, -8.9D-10, -8.9D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 83.772897 1 Gd px 82 -36.440402 1 Gd fxxx
85 -36.493488 1 Gd fxyy 87 -36.493488 1 Gd fxzz
72 -17.466565 1 Gd fxxx 75 -17.437938 1 Gd fxyy
77 -17.437938 1 Gd fxzz 14 7.044189 1 Gd px
23 -5.989542 1 Gd px 50 -2.188428 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.757578D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.162868 1 Gd s 32 -35.759494 1 Gd dxx
35 -35.793900 1 Gd dyy 37 -35.793900 1 Gd dzz
4 -33.744373 1 Gd s 3 20.619410 1 Gd s
38 -19.852050 1 Gd dxx 41 -19.703812 1 Gd dyy
43 -19.703812 1 Gd dzz 8 -17.971304 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.357922D+01
MO Center= -8.6D-01, -4.5D-10, 5.5D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 32.183056 1 Gd pz 18 -26.532698 1 Gd py
74 -13.054094 1 Gd fxxz 79 -13.049377 1 Gd fyyz
81 -13.049377 1 Gd fzzz 22 -12.485647 1 Gd pz
73 10.762195 1 Gd fxxy 78 10.758307 1 Gd fyyy
80 10.758307 1 Gd fyzz 21 10.293550 1 Gd py
Vector 176 Occ=0.000000D+00 E= 5.357922D+01
MO Center= -8.6D-01, 5.7D-09, 4.7D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 32.183056 1 Gd py 19 26.532698 1 Gd pz
73 -13.054094 1 Gd fxxy 78 -13.049377 1 Gd fyyy
80 -13.049377 1 Gd fyzz 21 -12.485647 1 Gd py
74 -10.762195 1 Gd fxxz 79 -10.758307 1 Gd fyyz
81 -10.758307 1 Gd fzzz 22 -10.293550 1 Gd pz
Vector 177 Occ=0.000000D+00 E= 5.369001D+01
MO Center= -8.6D-01, 6.1D-11, 6.1D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.292210 1 Gd px 72 -17.033941 1 Gd fxxx
75 -17.017910 1 Gd fxyy 77 -17.017910 1 Gd fxzz
20 -14.760763 1 Gd px 23 10.266110 1 Gd px
62 -6.668046 1 Gd fxxx 65 -6.672282 1 Gd fxyy
67 -6.672282 1 Gd fxzz 92 -3.741487 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.754769D+01
MO Center= 1.7D+00, -6.0D-12, -6.0D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.792409 2 Br s 142 -15.988056 2 Br dxx
145 -15.985243 2 Br dyy 147 -15.985243 2 Br dzz
118 15.377823 2 Br s 121 13.328191 2 Br s
120 5.488839 2 Br s 148 -4.080300 2 Br dxx
151 -4.098148 2 Br dyy 153 -4.098148 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.091490D+02
MO Center= -8.6D-01, -3.3D-10, -3.3D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.589765 1 Gd s 4 -49.844127 1 Gd s
32 -38.140748 1 Gd dxx 35 -38.159781 1 Gd dyy
37 -38.159781 1 Gd dzz 3 37.559013 1 Gd s
2 -18.596409 1 Gd s 5 15.712897 1 Gd s
38 -15.438845 1 Gd dxx 41 -15.354602 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.294082D+02
MO Center= -8.6D-01, -5.1D-13, 5.1D-13, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.854514 1 Gd py 22 -37.327430 1 Gd pz
18 -28.574337 1 Gd py 19 28.176469 1 Gd pz
15 19.247602 1 Gd py 16 -18.979600 1 Gd pz
63 15.758991 1 Gd fxxy 68 15.759315 1 Gd fyyy
70 15.759315 1 Gd fyzz 64 -15.539564 1 Gd fxxz
Vector 181 Occ=0.000000D+00 E= 1.294082D+02
MO Center= -8.6D-01, -8.3D-11, -8.5D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 37.854514 1 Gd pz 21 37.327430 1 Gd py
19 -28.574337 1 Gd pz 18 -28.176469 1 Gd py
16 19.247602 1 Gd pz 15 18.979600 1 Gd py
64 15.758991 1 Gd fxxz 69 15.759315 1 Gd fyyz
71 15.759315 1 Gd fzzz 63 15.539564 1 Gd fxxy
Vector 182 Occ=0.000000D+00 E= 1.294510D+02
MO Center= -8.6D-01, 1.2D-11, 1.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.759964 1 Gd px 17 -40.052541 1 Gd px
14 27.028455 1 Gd px 62 22.145493 1 Gd fxxx
65 22.146400 1 Gd fxyy 67 22.146400 1 Gd fxzz
82 -17.938298 1 Gd fxxx 85 -17.931175 1 Gd fxyy
87 -17.931175 1 Gd fxzz 23 -12.026496 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.572310D+02
MO Center= -8.6D-01, -5.2D-11, -5.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 60.004543 1 Gd s 3 33.743688 1 Gd s
4 -32.541206 1 Gd s 32 -20.546624 1 Gd dxx
35 -20.554584 1 Gd dyy 37 -20.554584 1 Gd dzz
2 -18.272949 1 Gd s 5 12.774745 1 Gd s
38 -7.342081 1 Gd dxx 41 -7.306443 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.678393D+02
MO Center= -8.6D-01, -2.0D-12, -2.0D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 33.854141 1 Gd s 3 27.838440 1 Gd s
4 -21.363734 1 Gd s 2 -18.259875 1 Gd s
32 -12.102360 1 Gd dxx 35 -12.106090 1 Gd dyy
37 -12.106090 1 Gd dzz 5 9.042826 1 Gd s
7 -4.028107 1 Gd s 38 -3.938372 1 Gd dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 15 14 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 26 27 25 28 32 33
overlap 1.000 1.000 1.000 0.987 0.999 0.999 0.998 0.998 0.998 0.998
alpha 31 32 33 34 35 36 37 38 39 40
beta 36 34 35 37 38 29 30 31 39 41
overlap 0.904 0.997 0.997 0.977 0.977 0.866 0.979 0.979 0.774 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 152 46 45 47 48 49
overlap 0.998 0.996 0.996 0.954 0.571 0.996 0.996 0.985 0.900 0.993
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 53 54 52 55 56 57 58 59
overlap 0.993 0.955 0.737 0.737 0.960 0.995 0.995 0.958 0.991 0.991
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 63 62 61 64 65 66 67 68 69
overlap 0.939 0.996 0.996 0.992 0.715 0.715 0.978 0.719 0.719 0.972
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 71 72 73 74 75 77 76 82 81
overlap 0.997 0.972 0.972 0.974 0.790 0.790 0.787 0.787 0.989 0.989
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 79 78 83 86 87 84 85 89 88
overlap 0.967 0.967 0.959 0.983 0.991 0.991 0.900 0.900 0.995 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 90 91 92 93 95 96 94 97 99 100
overlap 0.951 1.000 1.000 0.952 0.997 0.997 0.999 0.996 1.000 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 98 101 102 103 104 106 107 105 108 109
overlap 0.987 0.963 0.963 0.999 0.999 0.995 0.995 0.982 0.996 0.993
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 114 113 111 112 117 118 115 116 119
overlap 0.993 0.720 0.720 0.974 0.974 0.705 0.705 1.000 1.000 0.987
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 120 122 123 124 125 126 127 128 129
overlap 0.977 0.977 0.986 0.951 0.951 0.953 0.953 0.998 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 130 132 133 134 135 136 137 138 139
overlap 0.838 0.838 0.999 0.999 0.996 0.999 0.999 0.992 0.992 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 141 142 145 146 143 144 147 148 149
overlap 1.000 1.000 0.981 0.952 0.952 0.953 0.953 0.975 0.990 0.990
alpha 151 152 153 154 155 156 157 158 159 160
beta 150 151 153 154 155 156 157 158 159 160
overlap 0.992 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 164 162 163 165 166 167 168 169 170
overlap 1.000 0.965 1.000 1.000 0.995 0.998 0.999 0.999 0.997 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 176 175 177 178 179 180
overlap 0.999 0.999 1.000 1.000 0.995 0.995 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
center of mass
--------------
x = -0.01790505 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1226.459052281997 0.000000000000
0.000000000000 0.000000000000 1226.459052281997
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -39.000000 -31.000000 71.000000
1 1 0 0 -2.637151 -20.572033 -34.366647 52.301529
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -25.257391 -249.596871 -224.360329 448.699809
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -30.279470 -17.660559 -12.618912 0.000000
2 0 1 1 0.000000 0.000000 -0.000000 0.000000
2 0 0 2 -30.279470 -17.660559 -12.618912 0.000000
Line search:
step= 1.00 grad=-1.2D-06 hess= 6.2D-07 energy= -3339.739139 mode=accept
new step= 1.00 predicted energy= -3339.739139
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 Gd 64.0000 -0.86430290 0.00000000 0.00000000
2 Br 35.0000 1.67976240 0.00000000 0.00000000
Atomic Mass
-----------
Gd 157.924100
Br 79.916500
Effective nuclear repulsion energy (a.u.) 465.9302730216
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.5692510789 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Gd 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 : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42247E-07
Largest S eigenvalue : 8.42247E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.42D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Time after variat. SCF: 426.8
Time prior to 1st pass: 426.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62216480
Stack Space remaining (MW): 62.26 62257636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3339.7391391847 -3.60D+03 3.26D-06 2.60D-08 431.0
4.14D-07 3.09D-09
d= 0,ls=0.0,diis 2 -3339.7391391723 1.24D-08 3.25D-06 2.08D-07 435.1
9.66D-08 2.88D-08
Total DFT energy = -3339.739139172302
One electron energy = -5445.668014248657
Coulomb energy = 1981.191349591670
Exchange-Corr. energy = -137.348253089962
Nuclear repulsion energy = 262.085778574647
Numeric. integr. density = 69.999999866242
Total iterative time = 8.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811969D+02
MO Center= 1.7D+00, 4.5D-15, 4.5D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.198322D+01
MO Center= 1.7D+00, 8.8D-12, 8.8D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969400 2 Br s 119 -0.059587 2 Br s
122 -0.053917 2 Br s 142 0.030778 2 Br dxx
145 0.030790 2 Br dyy 147 0.030790 2 Br dzz
120 -0.030587 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.589608D+01
MO Center= 1.7D+00, -4.9D-12, -4.9D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000399 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.589583D+01
MO Center= 1.7D+00, 2.2D-13, 1.8D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.710092 2 Br pz 125 0.704346 2 Br py
Vector 5 Occ=1.000000D+00 E=-5.589583D+01
MO Center= 1.7D+00, -4.7D-12, -4.6D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.710092 2 Br py 126 0.704346 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.409692D+01
MO Center= -8.6D-01, -1.9D-09, -1.9D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.034822 1 Gd s 5 -0.989428 1 Gd s
3 -0.581337 1 Gd s 6 -0.348935 1 Gd s
2 0.149969 1 Gd s 1 -0.042043 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.886477D+00
MO Center= -8.6D-01, 1.9D-09, 1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.510014 1 Gd py 16 0.509835 1 Gd pz
12 0.193516 1 Gd py 13 0.193449 1 Gd pz
18 -0.089630 1 Gd py 19 -0.089599 1 Gd pz
21 0.040917 1 Gd py 22 0.040903 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.886477D+00
MO Center= -8.6D-01, -1.3D-10, -1.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.509835 1 Gd py 16 -0.510014 1 Gd pz
12 0.193449 1 Gd py 13 -0.193516 1 Gd pz
18 -0.089599 1 Gd py 19 0.089630 1 Gd pz
21 0.040903 1 Gd py 22 -0.040917 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.881432D+00
MO Center= -8.6D-01, -8.1D-11, -8.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.721447 1 Gd px 11 0.273583 1 Gd px
17 -0.127228 1 Gd px 20 0.058290 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.569035D+00
MO Center= 1.7D+00, -8.9D-12, -8.9D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940075 2 Br s 121 0.065467 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.438387D+00
MO Center= 1.7D+00, -3.2D-12, -3.2D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016146 2 Br px 130 0.082220 2 Br px
133 0.031962 2 Br px 169 -0.029733 2 Br fxyy
171 -0.029733 2 Br fxzz 166 -0.029191 2 Br fxxx
179 -0.025123 2 Br fxyy 181 -0.025123 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.437344D+00
MO Center= 1.7D+00, 2.0D-11, 2.0D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.712623 2 Br py 129 0.708749 2 Br pz
131 0.043984 2 Br py 132 0.043745 2 Br pz
134 0.027007 2 Br py 135 0.026860 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.437344D+00
MO Center= 1.7D+00, -2.4D-12, -2.3D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -0.712623 2 Br pz 128 0.708749 2 Br py
132 -0.043984 2 Br pz 131 0.043745 2 Br py
135 -0.027007 2 Br pz 134 0.026860 2 Br py
Vector 14 Occ=1.000000D+00 E=-5.390267D+00
MO Center= -8.6D-01, -1.6D-11, -1.6D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.626217 1 Gd dyy 37 -0.626217 1 Gd dzz
41 0.260302 1 Gd dyy 43 -0.260302 1 Gd dzz
47 0.067959 1 Gd dyy 49 -0.067959 1 Gd dzz
Vector 15 Occ=1.000000D+00 E=-5.390267D+00
MO Center= -8.6D-01, -2.0D-11, -2.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.252435 1 Gd dyz 42 0.520603 1 Gd dyz
48 0.135918 1 Gd dyz
Vector 16 Occ=1.000000D+00 E=-5.387148D+00
MO Center= -8.6D-01, -8.7D-12, -8.8D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885615 1 Gd dxy 34 0.885629 1 Gd dxz
39 0.367989 1 Gd dxy 40 0.367994 1 Gd dxz
45 0.096826 1 Gd dxy 46 0.096828 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.387148D+00
MO Center= -8.6D-01, -5.5D-11, -5.5D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885629 1 Gd dxy 34 -0.885615 1 Gd dxz
39 0.367994 1 Gd dxy 40 -0.367989 1 Gd dxz
45 0.096828 1 Gd dxy 46 -0.096826 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.385183D+00
MO Center= -8.6D-01, -1.8D-11, -1.8D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.723077 1 Gd dxx 35 -0.361693 1 Gd dyy
37 -0.361693 1 Gd dzz 38 0.299838 1 Gd dxx
41 -0.150337 1 Gd dyy 43 -0.150337 1 Gd dzz
44 0.079765 1 Gd dxx 47 -0.040428 1 Gd dyy
49 -0.040428 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.642517D+00
MO Center= 1.7D+00, -1.7D-11, -1.7D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965986 2 Br dxx 145 -0.483130 2 Br dyy
147 -0.483130 2 Br dzz 148 0.084333 2 Br dxx
151 -0.042909 2 Br dyy 153 -0.042909 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.642014D+00
MO Center= 1.7D+00, 3.0D-10, 3.0D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.185143 2 Br dxy 144 1.181669 2 Br dxz
149 0.103631 2 Br dxy 150 0.103327 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.642014D+00
MO Center= 1.7D+00, -1.5D-12, -6.0D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.181669 2 Br dxy 144 -1.185143 2 Br dxz
149 0.103327 2 Br dxy 150 -0.103631 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.641154D+00
MO Center= 1.7D+00, -4.5D-12, -4.5D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673896 2 Br dyz 152 0.145730 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.641154D+00
MO Center= 1.7D+00, -4.8D-12, -4.8D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836948 2 Br dyy 147 -0.836948 2 Br dzz
151 0.072865 2 Br dyy 153 -0.072865 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-2.105010D+00
MO Center= -8.7D-01, 9.3D-09, 9.3D-09, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.761342 1 Gd s 4 -0.466596 1 Gd s
8 -0.457422 1 Gd s 44 -0.199051 1 Gd dxx
47 -0.193381 1 Gd dyy 49 -0.193381 1 Gd dzz
1 0.162841 1 Gd s 3 0.133847 1 Gd s
7 -0.122549 1 Gd s 41 -0.069811 1 Gd dyy
Vector 25 Occ=1.000000D+00 E=-1.193830D+00
MO Center= -8.7D-01, -8.7D-09, -8.7D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.524243 1 Gd py 22 0.522148 1 Gd pz
15 0.346085 1 Gd py 16 0.344702 1 Gd pz
24 0.259970 1 Gd py 25 0.258931 1 Gd pz
18 0.230145 1 Gd py 19 0.229225 1 Gd pz
12 0.099409 1 Gd py 13 0.099012 1 Gd pz
Vector 26 Occ=1.000000D+00 E=-1.193830D+00
MO Center= -8.7D-01, 2.8D-10, 2.5D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.522148 1 Gd py 22 -0.524243 1 Gd pz
15 0.344702 1 Gd py 16 -0.346085 1 Gd pz
24 0.258931 1 Gd py 25 -0.259970 1 Gd pz
18 0.229225 1 Gd py 19 -0.230145 1 Gd pz
12 0.099012 1 Gd py 13 -0.099409 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.191502D+00
MO Center= -8.3D-01, 3.5D-10, 3.5D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.793057 1 Gd px 14 0.483189 1 Gd px
23 0.363589 1 Gd px 17 0.298395 1 Gd px
11 0.138717 1 Gd px 82 -0.100850 1 Gd fxxx
85 -0.097394 1 Gd fxyy 87 -0.097394 1 Gd fxzz
50 -0.057776 1 Gd dxx 72 -0.054447 1 Gd fxxx
Vector 28 Occ=1.000000D+00 E=-8.461457D-01
MO Center= 1.5D+00, 6.0D-10, 6.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.618773 2 Br s 122 0.462746 2 Br s
121 0.242118 2 Br s 20 -0.131356 1 Gd px
50 0.129525 1 Gd dxx 123 0.091430 2 Br s
14 -0.079220 1 Gd px 8 -0.064757 1 Gd s
157 -0.058930 2 Br dyy 159 -0.058930 2 Br dzz
Vector 29 Occ=1.000000D+00 E=-5.215996D-01
MO Center= -8.6D-01, -2.3D-10, -2.2D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.107482 1 Gd fyyz 70 1.083133 1 Gd fyzz
79 0.556035 1 Gd fyyz 80 0.543810 1 Gd fyzz
89 0.401279 1 Gd fyyz 90 0.392457 1 Gd fyzz
71 -0.369207 1 Gd fzzz 68 -0.361090 1 Gd fyyy
81 -0.185368 1 Gd fzzz 78 -0.181293 1 Gd fyyy
Vector 30 Occ=1.000000D+00 E=-5.215996D-01
MO Center= -8.6D-01, -1.9D-10, -1.9D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.107482 1 Gd fyzz 69 1.083133 1 Gd fyyz
80 -0.556035 1 Gd fyzz 79 0.543810 1 Gd fyyz
90 -0.401279 1 Gd fyzz 89 0.392457 1 Gd fyyz
68 0.369207 1 Gd fyyy 71 -0.361090 1 Gd fzzz
78 0.185368 1 Gd fyyy 81 -0.181293 1 Gd fzzz
Vector 31 Occ=1.000000D+00 E=-5.190819D-01
MO Center= -7.1D-01, 4.2D-10, 4.2D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.947778 1 Gd fxyy 67 0.947778 1 Gd fxzz
62 -0.632364 1 Gd fxxx 75 0.475672 1 Gd fxyy
77 0.475672 1 Gd fxzz 85 0.356025 1 Gd fxyy
87 0.356025 1 Gd fxzz 72 -0.317698 1 Gd fxxx
82 -0.220121 1 Gd fxxx 95 0.143550 1 Gd fxyy
Vector 32 Occ=1.000000D+00 E=-5.188094D-01
MO Center= -8.7D-01, 3.8D-09, 3.8D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.530714 1 Gd fxyz 76 1.271188 1 Gd fxyz
86 0.914909 1 Gd fxyz 96 0.381088 1 Gd fxyz
Vector 33 Occ=1.000000D+00 E=-5.188080D-01
MO Center= -8.7D-01, 3.8D-09, 3.8D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.265356 1 Gd fxyy 67 -1.265356 1 Gd fxzz
75 0.635594 1 Gd fxyy 77 -0.635594 1 Gd fxzz
85 0.457455 1 Gd fxyy 87 -0.457455 1 Gd fxzz
95 0.190545 1 Gd fxyy 97 -0.190545 1 Gd fxzz
Vector 34 Occ=1.000000D+00 E=-5.180080D-01
MO Center= -8.4D-01, -4.9D-09, -4.9D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.124251 1 Gd fxxy 64 1.122021 1 Gd fxxz
73 0.564927 1 Gd fxxy 74 0.563807 1 Gd fxxz
83 0.408262 1 Gd fxxy 84 0.407452 1 Gd fxxz
68 -0.281084 1 Gd fyyy 69 -0.280706 1 Gd fyyz
70 -0.281264 1 Gd fyzz 71 -0.280527 1 Gd fzzz
Vector 35 Occ=1.000000D+00 E=-5.180080D-01
MO Center= -8.4D-01, -2.4D-09, -2.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.122021 1 Gd fxxy 64 -1.124251 1 Gd fxxz
73 0.563807 1 Gd fxxy 74 -0.564927 1 Gd fxxz
83 0.407452 1 Gd fxxy 84 -0.408262 1 Gd fxxz
68 -0.280527 1 Gd fyyy 69 0.281265 1 Gd fyyz
70 -0.280707 1 Gd fyzz 71 0.281084 1 Gd fzzz
Vector 36 Occ=1.000000D+00 E=-4.736354D-01
MO Center= 6.8D-01, -3.4D-09, -3.4D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.683888 1 Gd dxx 6 -0.524336 1 Gd s
105 -0.357116 1 Gd gxxyy 107 -0.357116 1 Gd gxxzz
8 -0.350789 1 Gd s 53 0.324840 1 Gd dyy
55 0.324840 1 Gd dzz 130 -0.294332 2 Br px
5 0.279970 1 Gd s 133 -0.272040 2 Br px
Vector 37 Occ=1.000000D+00 E=-4.340732D-01
MO Center= 1.4D+00, 1.3D-09, 1.3D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.343956 1 Gd dxy 52 0.341940 1 Gd dxz
131 0.272187 2 Br py 132 0.270591 2 Br pz
134 0.230837 2 Br py 135 0.229484 2 Br pz
137 0.157887 2 Br py 138 0.156961 2 Br pz
63 -0.133620 1 Gd fxxy 64 -0.132837 1 Gd fxxz
Vector 38 Occ=1.000000D+00 E=-4.340732D-01
MO Center= 1.4D+00, 3.4D-10, 3.5D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.343956 1 Gd dxz 51 0.341940 1 Gd dxy
132 -0.272187 2 Br pz 131 0.270591 2 Br py
135 -0.230837 2 Br pz 134 0.229484 2 Br py
138 -0.157887 2 Br pz 137 0.156961 2 Br py
64 0.133620 1 Gd fxxz 63 -0.132837 1 Gd fxxy
Vector 39 Occ=1.000000D+00 E=-3.914886D-01
MO Center= -5.1D-01, -9.7D-09, -9.7D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.916142 1 Gd s 53 -0.853433 1 Gd dyy
55 -0.853433 1 Gd dzz 114 0.595665 1 Gd gyyzz
105 0.419970 1 Gd gxxyy 107 0.419970 1 Gd gxxzz
3 0.415646 1 Gd s 1 -0.402398 1 Gd s
8 0.400642 1 Gd s 5 -0.373714 1 Gd s
Vector 40 Occ=0.000000D+00 E=-3.039977D-01
MO Center= -8.6D-01, 2.2D-09, 2.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.906458 1 Gd dyy 55 -0.906458 1 Gd dzz
59 0.362266 1 Gd dyy 61 -0.362266 1 Gd dzz
105 -0.271403 1 Gd gxxyy 107 0.271403 1 Gd gxxzz
112 -0.258863 1 Gd gyyyy 116 0.258863 1 Gd gzzzz
35 -0.192861 1 Gd dyy 37 0.192861 1 Gd dzz
Vector 41 Occ=0.000000D+00 E=-3.039975D-01
MO Center= -8.6D-01, 1.6D-09, 1.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.812921 1 Gd dyz 60 0.724531 1 Gd dyz
106 -0.542809 1 Gd gxxyz 113 -0.517728 1 Gd gyyyz
115 -0.517728 1 Gd gyzzz 36 -0.385722 1 Gd dyz
48 0.143715 1 Gd dyz 96 -0.041649 1 Gd fxyz
66 0.036314 1 Gd fxyz
Vector 42 Occ=0.000000D+00 E=-2.833284D-01
MO Center= -8.1D-01, -1.8D-08, -1.8D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.210398 1 Gd dxy 52 1.203926 1 Gd dxz
57 0.518531 1 Gd dxy 58 0.515759 1 Gd dxz
103 -0.354185 1 Gd gxxxy 104 -0.352291 1 Gd gxxxz
108 -0.342414 1 Gd gxyyy 110 -0.342415 1 Gd gxyzz
109 -0.340584 1 Gd gxyyz 111 -0.340583 1 Gd gxzzz
Vector 43 Occ=0.000000D+00 E=-2.833284D-01
MO Center= -8.1D-01, -5.1D-11, -1.5D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.210398 1 Gd dxz 51 1.203926 1 Gd dxy
58 -0.518531 1 Gd dxz 57 0.515759 1 Gd dxy
104 0.354185 1 Gd gxxxz 103 -0.352291 1 Gd gxxxy
109 0.342415 1 Gd gxyyz 111 0.342414 1 Gd gxzzz
108 -0.340583 1 Gd gxyyy 110 -0.340584 1 Gd gxyzz
Vector 44 Occ=0.000000D+00 E=-2.598271D-01
MO Center= -1.1D+00, -5.3D-09, -5.3D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.965460 1 Gd dxx 56 0.502051 1 Gd dxx
6 -0.353849 1 Gd s 123 0.343847 2 Br s
20 0.286734 1 Gd px 102 -0.279657 1 Gd gxxxx
26 -0.249856 1 Gd px 29 -0.236827 1 Gd px
105 -0.235129 1 Gd gxxyy 107 -0.235129 1 Gd gxxzz
Vector 45 Occ=0.000000D+00 E=-2.036579D-01
MO Center= -1.6D+00, 9.5D-07, 9.5D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.521017 1 Gd s 6 1.279493 1 Gd s
50 -0.937876 1 Gd dxx 53 -0.852255 1 Gd dyy
55 -0.852255 1 Gd dzz 3 0.633506 1 Gd s
105 0.629077 1 Gd gxxyy 107 0.629077 1 Gd gxxzz
114 0.606429 1 Gd gyyzz 1 -0.514198 1 Gd s
Vector 46 Occ=0.000000D+00 E=-1.936572D-01
MO Center= -8.0D-01, 9.8D-09, -1.2D-08, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.508626 1 Gd pz 27 0.497250 1 Gd py
31 -0.360513 1 Gd pz 30 0.352449 1 Gd py
52 -0.326697 1 Gd dxz 51 0.319390 1 Gd dxy
22 0.159594 1 Gd pz 21 -0.156024 1 Gd py
16 0.107705 1 Gd pz 15 -0.105296 1 Gd py
Vector 47 Occ=0.000000D+00 E=-1.936572D-01
MO Center= -8.0D-01, -9.7D-07, -9.5D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.508626 1 Gd py 28 0.497250 1 Gd pz
30 0.360513 1 Gd py 31 0.352449 1 Gd pz
51 0.326697 1 Gd dxy 52 0.319390 1 Gd dxz
21 -0.159594 1 Gd py 22 -0.156024 1 Gd pz
15 -0.107705 1 Gd py 16 -0.105296 1 Gd pz
Vector 48 Occ=0.000000D+00 E=-1.268746D-01
MO Center= 8.9D-01, 7.4D-09, 7.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.000232 1 Gd s 29 0.928012 1 Gd px
122 -0.780025 2 Br s 26 0.610876 1 Gd px
50 0.535997 1 Gd dxx 56 0.469205 1 Gd dxx
136 0.444414 2 Br px 123 -0.382481 2 Br s
139 0.269725 2 Br px 120 -0.218470 2 Br s
Vector 49 Occ=0.000000D+00 E=-7.287128D-02
MO Center= -2.5D+00, 3.7D-07, 3.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.586123 1 Gd s 10 -2.835736 1 Gd s
53 -2.538573 1 Gd dyy 55 -2.538573 1 Gd dzz
50 -2.362462 1 Gd dxx 59 -1.953150 1 Gd dyy
61 -1.953150 1 Gd dzz 56 -1.885032 1 Gd dxx
114 1.422590 1 Gd gyyzz 105 1.368263 1 Gd gxxyy
Vector 50 Occ=0.000000D+00 E=-6.116157D-02
MO Center= 2.0D+00, -1.4D-07, -1.4D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.998861 2 Br py 141 0.992791 2 Br pz
137 -0.427229 2 Br py 138 -0.424633 2 Br pz
131 -0.393732 2 Br py 132 -0.391339 2 Br pz
27 -0.345263 1 Gd py 28 -0.343164 1 Gd pz
51 -0.272347 1 Gd dxy 52 -0.270692 1 Gd dxz
Vector 51 Occ=0.000000D+00 E=-6.116157D-02
MO Center= 2.0D+00, 1.1D-09, 5.4D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.998861 2 Br pz 140 0.992791 2 Br py
138 0.427229 2 Br pz 137 -0.424633 2 Br py
132 0.393732 2 Br pz 131 -0.391339 2 Br py
28 0.345263 1 Gd pz 27 -0.343164 1 Gd py
52 0.272347 1 Gd dxz 51 -0.270692 1 Gd dxy
Vector 52 Occ=0.000000D+00 E=-5.260701D-02
MO Center= 9.5D-01, -3.9D-08, -3.9D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.291254 2 Br s 10 -2.205853 1 Gd s
29 -1.895510 1 Gd px 160 -0.852867 2 Br dxx
130 -0.719250 2 Br px 163 -0.665257 2 Br dyy
165 -0.665257 2 Br dzz 53 0.513650 1 Gd dyy
55 0.513650 1 Gd dzz 136 -0.490326 2 Br px
Vector 53 Occ=0.000000D+00 E=-3.687120D-02
MO Center= -1.4D+00, 1.3D-08, -3.3D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.882798 1 Gd pz 28 -1.532021 1 Gd pz
141 -0.948216 2 Br pz 52 0.400362 1 Gd dxz
19 0.302785 1 Gd pz 138 0.293903 2 Br pz
89 0.277151 1 Gd fyyz 91 0.277151 1 Gd fzzz
84 0.274187 1 Gd fxxz 94 0.240724 1 Gd fxxz
Vector 54 Occ=0.000000D+00 E=-3.687120D-02
MO Center= -1.4D+00, -3.6D-07, -1.4D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.882798 1 Gd py 27 -1.532021 1 Gd py
140 -0.948216 2 Br py 51 0.400362 1 Gd dxy
18 0.302785 1 Gd py 137 0.293903 2 Br py
88 0.277151 1 Gd fyyy 90 0.277151 1 Gd fyzz
83 0.274187 1 Gd fxxy 93 0.240724 1 Gd fxxy
Vector 55 Occ=0.000000D+00 E=-3.391945D-02
MO Center= 2.0D+00, 2.1D-07, 2.1D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.374272 2 Br s 9 -4.270754 1 Gd s
139 -2.564211 2 Br px 10 -2.494078 1 Gd s
29 -2.047114 1 Gd px 56 1.404033 1 Gd dxx
122 -1.282595 2 Br s 53 1.183492 1 Gd dyy
55 1.183492 1 Gd dzz 50 1.143038 1 Gd dxx
Vector 56 Occ=0.000000D+00 E=-1.968636D-03
MO Center= 1.4D+00, 1.1D-10, 1.0D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.752579 2 Br dyy 165 -0.752579 2 Br dzz
53 -0.594499 1 Gd dyy 55 0.594499 1 Gd dzz
105 0.253378 1 Gd gxxyy 107 -0.253378 1 Gd gxxzz
112 0.230011 1 Gd gyyyy 116 -0.230011 1 Gd gzzzz
95 0.121006 1 Gd fxyy 97 -0.121006 1 Gd fxzz
Vector 57 Occ=0.000000D+00 E=-1.968630D-03
MO Center= 1.4D+00, 7.5D-12, 6.0D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.505158 2 Br dyz 54 -1.189012 1 Gd dyz
106 0.506765 1 Gd gxxyz 113 0.460031 1 Gd gyyyz
115 0.460031 1 Gd gyzzz 96 0.242011 1 Gd fxyz
60 0.226483 1 Gd dyz 152 0.209437 2 Br dyz
146 -0.179480 2 Br dyz 180 -0.169367 2 Br fxyz
Vector 58 Occ=0.000000D+00 E= 8.399725D-03
MO Center= 2.2D-01, -2.5D-08, -2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.057657 1 Gd s 26 3.027293 1 Gd px
136 1.849348 2 Br px 122 -1.367090 2 Br s
29 -1.138384 1 Gd px 53 -0.851087 1 Gd dyy
55 -0.851087 1 Gd dzz 130 0.636316 2 Br px
10 -0.608470 1 Gd s 114 0.582280 1 Gd gyyzz
Vector 59 Occ=0.000000D+00 E= 7.280736D-02
MO Center= 1.3D+00, -1.1D-07, -1.1D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.378002 2 Br dxy 162 1.370626 2 Br dxz
51 1.144738 1 Gd dxy 52 1.138611 1 Gd dxz
27 0.827361 1 Gd py 28 0.822933 1 Gd pz
103 -0.419326 1 Gd gxxxy 104 -0.417082 1 Gd gxxxz
108 -0.405522 1 Gd gxyyy 110 -0.405522 1 Gd gxyzz
Vector 60 Occ=0.000000D+00 E= 7.280736D-02
MO Center= 1.3D+00, 4.8D-10, -4.6D-11, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -1.378002 2 Br dxz 161 1.370626 2 Br dxy
52 -1.144738 1 Gd dxz 51 1.138611 1 Gd dxy
28 -0.827361 1 Gd pz 27 0.822933 1 Gd py
104 0.419326 1 Gd gxxxz 103 -0.417082 1 Gd gxxxy
109 0.405522 1 Gd gxyyz 111 0.405522 1 Gd gxzzz
Vector 61 Occ=0.000000D+00 E= 9.040118D-02
MO Center= -1.3D+00, 9.0D-08, 9.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.938420 1 Gd s 53 -10.761248 1 Gd dyy
55 -10.761248 1 Gd dzz 50 -10.262275 1 Gd dxx
56 -9.131836 1 Gd dxx 59 -8.958814 1 Gd dyy
61 -8.958814 1 Gd dzz 8 7.385261 1 Gd s
114 5.713437 1 Gd gyyzz 105 5.532448 1 Gd gxxyy
Vector 62 Occ=0.000000D+00 E= 1.075188D-01
MO Center= -7.8D-01, -4.6D-10, -4.7D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.938411 1 Gd dyy 55 -1.938411 1 Gd dzz
59 -1.044261 1 Gd dyy 61 1.044261 1 Gd dzz
112 -0.788656 1 Gd gyyyy 116 0.788656 1 Gd gzzzz
105 -0.782226 1 Gd gxxyy 107 0.782226 1 Gd gxxzz
163 0.317804 2 Br dyy 165 -0.317804 2 Br dzz
Vector 63 Occ=0.000000D+00 E= 1.075190D-01
MO Center= -7.8D-01, -7.3D-10, -7.2D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.876874 1 Gd dyz 60 -2.088524 1 Gd dyz
113 -1.577346 1 Gd gyyyz 115 -1.577346 1 Gd gyzzz
106 -1.564484 1 Gd gxxyz 164 0.635606 2 Br dyz
48 -0.440389 1 Gd dyz 36 -0.363171 1 Gd dyz
96 0.243514 1 Gd fxyz 180 -0.162877 2 Br fxyz
Vector 64 Occ=0.000000D+00 E= 1.190424D-01
MO Center= 2.5D+00, -1.5D-09, -1.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.567957 1 Gd s 123 -6.254064 2 Br s
26 5.140196 1 Gd px 139 3.037612 2 Br px
160 -2.206868 2 Br dxx 56 2.148126 1 Gd dxx
136 2.117063 2 Br px 10 1.298675 1 Gd s
130 -1.081505 2 Br px 59 -1.053221 1 Gd dyy
Vector 65 Occ=0.000000D+00 E= 1.515243D-01
MO Center= -2.9D-01, 7.1D-08, 7.0D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.124140 1 Gd dxy 52 2.112218 1 Gd dxz
57 -1.913154 1 Gd dxy 58 -1.902415 1 Gd dxz
131 -0.941420 2 Br py 132 -0.936136 2 Br pz
103 -0.856006 1 Gd gxxxy 177 0.857424 2 Br fxxy
104 -0.851201 1 Gd gxxxz 178 0.852611 2 Br fxxz
Vector 66 Occ=0.000000D+00 E= 1.515243D-01
MO Center= -2.9D-01, -6.7D-10, 4.9D-10, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.124140 1 Gd dxz 51 2.112218 1 Gd dxy
58 1.913154 1 Gd dxz 57 -1.902415 1 Gd dxy
132 0.941420 2 Br pz 131 -0.936136 2 Br py
104 0.856006 1 Gd gxxxz 178 -0.857424 2 Br fxxz
103 -0.851201 1 Gd gxxxy 177 0.852611 2 Br fxxy
Vector 67 Occ=0.000000D+00 E= 1.674489D-01
MO Center= 9.0D-01, -3.6D-07, -3.7D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 11.658966 2 Br s 163 -3.444042 2 Br dyy
165 -3.444042 2 Br dzz 160 -3.259347 2 Br dxx
10 -2.890159 1 Gd s 139 -1.818385 2 Br px
26 1.691395 1 Gd px 29 -1.537749 1 Gd px
56 1.394846 1 Gd dxx 136 1.353362 2 Br px
Vector 68 Occ=0.000000D+00 E= 1.709003D-01
MO Center= 1.2D+00, 3.1D-07, 3.1D-07, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 3.146892 2 Br py 138 3.117222 2 Br pz
131 1.958398 2 Br py 132 1.939933 2 Br pz
182 -1.499527 2 Br fyyy 184 -1.499527 2 Br fyzz
183 -1.485389 2 Br fyyz 185 -1.485389 2 Br fzzz
177 -1.344911 2 Br fxxy 178 -1.332231 2 Br fxxz
Vector 69 Occ=0.000000D+00 E= 1.709003D-01
MO Center= 1.2D+00, -3.2D-09, 1.9D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -3.146892 2 Br pz 137 3.117222 2 Br py
132 -1.958398 2 Br pz 131 1.939933 2 Br py
183 1.499527 2 Br fyyz 185 1.499527 2 Br fzzz
182 -1.485389 2 Br fyyy 184 -1.485389 2 Br fyzz
178 1.344911 2 Br fxxz 177 -1.332231 2 Br fxxy
Vector 70 Occ=0.000000D+00 E= 1.935775D-01
MO Center= -1.3D-01, 2.0D-08, 2.1D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.612673 1 Gd s 123 -8.098473 2 Br s
50 -4.688133 1 Gd dxx 59 -3.436897 1 Gd dyy
61 -3.436897 1 Gd dzz 160 2.775976 2 Br dxx
53 -2.649701 1 Gd dyy 55 -2.649701 1 Gd dzz
8 2.036215 1 Gd s 29 2.029650 1 Gd px
Vector 71 Occ=0.000000D+00 E= 2.933921D-01
MO Center= 1.2D-01, -4.1D-08, -4.1D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.227140 2 Br px 26 11.389653 1 Gd px
56 8.571240 1 Gd dxx 122 -7.850451 2 Br s
160 -5.979923 2 Br dxx 53 4.204106 1 Gd dyy
55 4.204106 1 Gd dzz 50 3.670252 1 Gd dxx
179 -3.126519 2 Br fxyy 181 -3.126519 2 Br fxzz
Vector 72 Occ=0.000000D+00 E= 3.695425D-01
MO Center= 2.5D-01, 5.3D-08, 5.2D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.692467 1 Gd py 22 2.685088 1 Gd pz
93 -1.879281 1 Gd fxxy 94 -1.874130 1 Gd fxxz
24 1.703545 1 Gd py 25 1.698876 1 Gd pz
88 -1.546612 1 Gd fyyy 89 -1.542373 1 Gd fyyz
90 -1.546612 1 Gd fyzz 91 -1.542374 1 Gd fzzz
Vector 73 Occ=0.000000D+00 E= 3.695425D-01
MO Center= 2.5D-01, -3.0D-10, -9.3D-11, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.685088 1 Gd py 22 -2.692467 1 Gd pz
93 -1.874130 1 Gd fxxy 94 1.879281 1 Gd fxxz
24 1.698876 1 Gd py 25 -1.703545 1 Gd pz
88 -1.542374 1 Gd fyyy 89 1.546612 1 Gd fyyz
90 -1.542373 1 Gd fyzz 91 1.546612 1 Gd fzzz
Vector 74 Occ=0.000000D+00 E= 4.050530D-01
MO Center= 1.3D+00, 3.2D-09, 3.1D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.677532 1 Gd s 136 7.217966 2 Br px
26 5.192659 1 Gd px 123 -4.572392 2 Br s
160 -4.559483 2 Br dxx 8 -3.926928 1 Gd s
59 -2.878277 1 Gd dyy 61 -2.878277 1 Gd dzz
20 -2.438490 1 Gd px 53 2.145219 1 Gd dyy
Vector 75 Occ=0.000000D+00 E= 4.054254D-01
MO Center= 7.4D-01, 7.4D-10, 7.4D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.228413 1 Gd fxyy 97 -1.228413 1 Gd fxzz
179 -0.848270 2 Br fxyy 181 0.848270 2 Br fxzz
163 -0.706691 2 Br dyy 165 0.706691 2 Br dzz
157 0.666916 2 Br dyy 159 -0.666916 2 Br dzz
65 -0.294906 1 Gd fxyy 67 0.294906 1 Gd fxzz
Vector 76 Occ=0.000000D+00 E= 4.054256D-01
MO Center= 7.4D-01, 6.5D-10, 6.5D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.456814 1 Gd fxyz 180 -1.696538 2 Br fxyz
164 -1.413389 2 Br dyz 158 1.333841 2 Br dyz
66 -0.589808 1 Gd fxyz 86 -0.263145 1 Gd fxyz
60 0.226146 1 Gd dyz 170 0.191302 2 Br fxyz
146 -0.172829 2 Br dyz 76 -0.140813 1 Gd fxyz
Vector 77 Occ=0.000000D+00 E= 4.190491D-01
MO Center= 9.5D-01, 4.8D-10, 4.8D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.987866 1 Gd fxyy 97 -0.987866 1 Gd fxzz
157 -0.912760 2 Br dyy 159 0.912760 2 Br dzz
163 0.669128 2 Br dyy 165 -0.669128 2 Br dzz
179 -0.458746 2 Br fxyy 181 0.458746 2 Br fxzz
65 -0.245352 1 Gd fxyy 67 0.245352 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 4.190492D-01
MO Center= 9.5D-01, 3.6D-10, 3.6D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.975744 1 Gd fxyz 158 -1.825512 2 Br dyz
164 1.338250 2 Br dyz 180 -0.917501 2 Br fxyz
66 -0.490706 1 Gd fxyz 146 0.304953 2 Br dyz
60 -0.234853 1 Gd dyz 86 -0.200956 1 Gd fxyz
152 -0.168058 2 Br dyz 170 0.144511 2 Br fxyz
Vector 79 Occ=0.000000D+00 E= 4.259171D-01
MO Center= -7.6D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.777363 1 Gd fyyz 100 -1.583044 1 Gd fyzz
101 -0.592395 1 Gd fzzz 98 0.527628 1 Gd fyyy
69 -0.410872 1 Gd fyyz 70 0.365952 1 Gd fyzz
183 0.366859 2 Br fyyz 184 -0.326750 2 Br fyzz
89 -0.193341 1 Gd fyyz 90 0.172203 1 Gd fyzz
Vector 80 Occ=0.000000D+00 E= 4.259171D-01
MO Center= -7.6D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.777363 1 Gd fyzz 99 1.583044 1 Gd fyyz
98 -0.592395 1 Gd fyyy 101 -0.527628 1 Gd fzzz
70 -0.410872 1 Gd fyzz 69 -0.365952 1 Gd fyyz
184 0.366859 2 Br fyzz 183 0.326750 2 Br fyyz
90 -0.193341 1 Gd fyzz 89 -0.172203 1 Gd fyyz
Vector 81 Occ=0.000000D+00 E= 4.370821D-01
MO Center= 3.3D-01, -3.5D-09, 2.1D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.865771 1 Gd pz 21 2.710594 1 Gd py
28 -1.874998 1 Gd pz 25 -1.849359 1 Gd pz
99 1.810938 1 Gd fyyz 101 1.810995 1 Gd fzzz
27 1.773469 1 Gd py 24 1.749218 1 Gd py
162 -1.730303 2 Br dxz 98 -1.712932 1 Gd fyyy
Vector 82 Occ=0.000000D+00 E= 4.370821D-01
MO Center= 3.3D-01, 1.0D-07, 9.8D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.865771 1 Gd py 22 2.710594 1 Gd pz
27 1.874998 1 Gd py 24 1.849359 1 Gd py
98 -1.810995 1 Gd fyyy 100 -1.810938 1 Gd fyzz
28 1.773469 1 Gd pz 25 1.749218 1 Gd pz
161 1.730303 2 Br dxy 99 -1.712878 1 Gd fyyz
Vector 83 Occ=0.000000D+00 E= 4.490716D-01
MO Center= -1.4D+00, -1.4D-07, -1.4D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 24.926953 1 Gd s 56 -9.124335 1 Gd dxx
59 -8.100721 1 Gd dyy 61 -8.100721 1 Gd dzz
53 -4.312322 1 Gd dyy 55 -4.312322 1 Gd dzz
50 -4.220570 1 Gd dxx 20 3.173859 1 Gd px
136 -2.813619 2 Br px 10 -2.341847 1 Gd s
Vector 84 Occ=0.000000D+00 E= 5.355812D-01
MO Center= 8.0D-01, -2.2D-09, -2.2D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.367010 1 Gd px 123 -3.873044 2 Br s
20 3.365931 1 Gd px 95 -2.782165 1 Gd fxyy
97 -2.782165 1 Gd fxzz 130 -2.401920 2 Br px
56 2.318725 1 Gd dxx 23 2.280454 1 Gd px
82 -2.006058 1 Gd fxxx 85 -1.932223 1 Gd fxyy
Vector 85 Occ=0.000000D+00 E= 5.656739D-01
MO Center= 6.2D-01, 9.7D-09, 9.7D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.267069 2 Br fxxy 178 1.265406 2 Br fxxz
131 -0.962177 2 Br py 132 -0.960914 2 Br pz
155 0.954200 2 Br dxy 156 0.952947 2 Br dxz
93 0.894846 1 Gd fxxy 94 0.893671 1 Gd fxxz
161 -0.635659 2 Br dxy 162 -0.634824 2 Br dxz
Vector 86 Occ=0.000000D+00 E= 5.656739D-01
MO Center= 6.2D-01, -9.9D-11, 8.5D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.265406 2 Br fxxy 178 -1.267069 2 Br fxxz
131 -0.960914 2 Br py 132 0.962177 2 Br pz
155 0.952947 2 Br dxy 156 -0.954200 2 Br dxz
93 0.893671 1 Gd fxxy 94 -0.894846 1 Gd fxxz
161 -0.634824 2 Br dxy 162 0.635659 2 Br dxz
Vector 87 Occ=0.000000D+00 E= 5.869106D-01
MO Center= 1.6D+00, -1.5D-10, -1.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.536254 2 Br fyyz 185 -0.845414 2 Br fzzz
99 -0.543875 1 Gd fyyz 173 -0.299384 2 Br fyyz
109 0.238004 1 Gd gxyyz 101 0.181293 1 Gd fzzz
69 0.123642 1 Gd fyyz 175 0.099797 2 Br fzzz
184 -0.084397 2 Br fyzz 111 -0.079337 1 Gd gxzzz
Vector 88 Occ=0.000000D+00 E= 5.869106D-01
MO Center= 1.6D+00, -1.5D-10, -1.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.536254 2 Br fyzz 182 -0.845414 2 Br fyyy
100 -0.543875 1 Gd fyzz 174 -0.299384 2 Br fyzz
110 0.238004 1 Gd gxyzz 98 0.181293 1 Gd fyyy
70 0.123642 1 Gd fyzz 172 0.099797 2 Br fyyy
183 0.084397 2 Br fyyz 108 -0.079337 1 Gd gxyyy
Vector 89 Occ=0.000000D+00 E= 6.832532D-01
MO Center= 8.5D-01, 3.7D-11, 3.7D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.916160 2 Br fxyy 181 -1.916160 2 Br fxzz
95 1.309450 1 Gd fxyy 97 -1.309450 1 Gd fxzz
105 -0.283286 1 Gd gxxyy 107 0.283286 1 Gd gxxzz
65 -0.265081 1 Gd fxyy 67 0.265081 1 Gd fxzz
163 -0.243272 2 Br dyy 165 0.243272 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 6.832533D-01
MO Center= 8.5D-01, 8.0D-11, 7.9D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.832319 2 Br fxyz 96 2.618900 1 Gd fxyz
106 -0.566558 1 Gd gxxyz 66 -0.530162 1 Gd fxyz
164 -0.486544 2 Br dyz 60 0.477443 1 Gd dyz
170 -0.344978 2 Br fxyz 158 0.229456 2 Br dyz
54 -0.223708 1 Gd dyz 113 0.194636 1 Gd gyyyz
Vector 91 Occ=0.000000D+00 E= 7.609223D-01
MO Center= 2.1D-01, 5.0D-08, 5.0D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.296058 2 Br s 56 3.791515 1 Gd dxx
26 3.636293 1 Gd px 160 -3.501919 2 Br dxx
163 -3.260007 2 Br dyy 165 -3.260007 2 Br dzz
122 3.053691 2 Br s 136 3.035971 2 Br px
154 -2.773102 2 Br dxx 121 -2.326719 2 Br s
Vector 92 Occ=0.000000D+00 E= 7.821285D-01
MO Center= 1.7D+00, -3.2D-08, -3.1D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.385892 2 Br py 132 7.174854 2 Br pz
182 -3.993576 2 Br fyyy 184 -3.993576 2 Br fyzz
128 3.879503 2 Br py 183 -3.879467 2 Br fyyz
185 -3.879468 2 Br fzzz 129 3.768653 2 Br pz
137 3.646619 2 Br py 138 3.542424 2 Br pz
Vector 93 Occ=0.000000D+00 E= 7.821285D-01
MO Center= 1.7D+00, 3.6D-10, -5.7D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.385892 2 Br pz 131 7.174854 2 Br py
183 3.993576 2 Br fyyz 185 3.993576 2 Br fzzz
129 -3.879503 2 Br pz 182 -3.879468 2 Br fyyy
184 -3.879467 2 Br fyzz 128 3.768653 2 Br py
138 -3.646619 2 Br pz 137 3.542424 2 Br py
Vector 94 Occ=0.000000D+00 E= 8.161256D-01
MO Center= 1.9D+00, -2.6D-08, -2.6D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.041427 2 Br s 130 -7.898345 2 Br px
123 7.296932 2 Br s 136 -6.016441 2 Br px
176 4.916523 2 Br fxxx 127 -4.135811 2 Br px
179 3.837272 2 Br fxyy 181 3.837272 2 Br fxzz
121 -3.643241 2 Br s 26 -3.191374 1 Gd px
Vector 95 Occ=0.000000D+00 E= 8.911289D-01
MO Center= 5.0D-01, 1.3D-08, 1.3D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 2.503134 2 Br fxxy 178 2.489346 2 Br fxxz
93 -2.215789 1 Gd fxxy 94 -2.203583 1 Gd fxxz
161 -1.436090 2 Br dxy 57 -1.425656 1 Gd dxy
162 -1.428179 2 Br dxz 58 -1.417803 1 Gd dxz
131 -0.804175 2 Br py 132 -0.799745 2 Br pz
Vector 96 Occ=0.000000D+00 E= 8.911289D-01
MO Center= 5.0D-01, -1.4D-10, 4.0D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.503134 2 Br fxxz 177 2.489346 2 Br fxxy
94 2.215789 1 Gd fxxz 93 -2.203583 1 Gd fxxy
162 1.436090 2 Br dxz 58 1.425656 1 Gd dxz
161 -1.428179 2 Br dxy 57 -1.417803 1 Gd dxy
132 0.804175 2 Br pz 131 -0.799745 2 Br py
Vector 97 Occ=0.000000D+00 E= 9.054292D-01
MO Center= 1.1D+00, -5.2D-09, -5.4D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.515364 2 Br px 160 -6.885546 2 Br dxx
26 6.010496 1 Gd px 179 -5.959425 2 Br fxyy
181 -5.959425 2 Br fxzz 130 5.459754 2 Br px
56 4.116946 1 Gd dxx 123 4.113768 2 Br s
50 3.709452 1 Gd dxx 53 3.489477 1 Gd dyy
Vector 98 Occ=0.000000D+00 E= 1.045798D+00
MO Center= 5.3D-01, 1.2D-08, 1.2D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.853078 2 Br px 8 7.178732 1 Gd s
26 -5.704389 1 Gd px 53 -5.636665 1 Gd dyy
55 -5.636665 1 Gd dzz 123 5.184840 2 Br s
50 -4.714826 1 Gd dxx 56 -4.480264 1 Gd dxx
92 -4.402321 1 Gd fxxx 9 -3.964641 1 Gd s
Vector 99 Occ=0.000000D+00 E= 1.420029D+00
MO Center= -8.6D-01, -5.7D-10, -5.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 100 Occ=0.000000D+00 E= 1.420029D+00
MO Center= -8.6D-01, -5.6D-10, -5.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.347438 1 Gd gyyzz 112 -0.783966 1 Gd gyyyy
116 -0.783966 1 Gd gzzzz 8 -0.119813 1 Gd s
50 0.105550 1 Gd dxx 9 0.092953 1 Gd s
53 0.077449 1 Gd dyy 55 0.077449 1 Gd dzz
102 -0.072575 1 Gd gxxxx 105 -0.070204 1 Gd gxxyy
Vector 101 Occ=0.000000D+00 E= 1.423003D+00
MO Center= -1.4D-01, 6.9D-08, 6.9D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.339808 1 Gd s 50 -6.365731 1 Gd dxx
9 -5.346058 1 Gd s 114 5.192687 1 Gd gyyzz
53 -4.494558 1 Gd dyy 55 -4.494558 1 Gd dzz
102 4.422465 1 Gd gxxxx 105 3.843068 1 Gd gxxyy
107 3.843068 1 Gd gxxzz 20 3.360582 1 Gd px
Vector 102 Occ=0.000000D+00 E= 1.432806D+00
MO Center= -8.3D-01, -2.0D-10, -2.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.168508 1 Gd gxyyz 110 3.502196 1 Gd gxyzz
111 -1.722825 1 Gd gxzzz 108 -1.167391 1 Gd gxyyy
173 -0.209292 2 Br fyyz 174 -0.141817 2 Br fyzz
175 0.069763 2 Br fzzz 172 0.047272 2 Br fyyy
Vector 103 Occ=0.000000D+00 E= 1.432806D+00
MO Center= -8.3D-01, -2.0D-10, -2.0D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.168508 1 Gd gxyzz 109 -3.502196 1 Gd gxyyz
108 -1.722825 1 Gd gxyyy 111 1.167391 1 Gd gxzzz
174 -0.209292 2 Br fyzz 173 0.141817 2 Br fyyz
172 0.069763 2 Br fyyy 175 -0.047272 2 Br fzzz
Vector 104 Occ=0.000000D+00 E= 1.477562D+00
MO Center= -5.9D-01, 3.3D-10, 3.3D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.260499 1 Gd gxxyy 107 -3.260499 1 Gd gxxzz
112 -0.556450 1 Gd gyyyy 116 0.556450 1 Gd gzzzz
179 0.342771 2 Br fxyy 181 -0.342771 2 Br fxzz
151 -0.243825 2 Br dyy 153 0.243825 2 Br dzz
169 0.227381 2 Br fxyy 171 -0.227381 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 1.477562D+00
MO Center= -5.9D-01, 8.7D-11, 9.8D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.521028 1 Gd gxxyz 113 -1.112868 1 Gd gyyyz
115 -1.112868 1 Gd gyzzz 180 0.685542 2 Br fxyz
152 -0.487651 2 Br dyz 170 0.454764 2 Br fxyz
158 0.370192 2 Br dyz 164 -0.265043 2 Br dyz
96 0.254045 1 Gd fxyz 86 0.205916 1 Gd fxyz
Vector 106 Occ=0.000000D+00 E= 1.496816D+00
MO Center= -3.0D-01, 1.4D-07, 1.4D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.747844 1 Gd gxxxy 104 2.736226 1 Gd gxxxz
131 2.174779 2 Br py 132 2.165584 2 Br pz
24 2.096272 1 Gd py 25 2.087409 1 Gd pz
21 2.038599 1 Gd py 22 2.029980 1 Gd pz
177 -1.957050 2 Br fxxy 178 -1.948776 2 Br fxxz
Vector 107 Occ=0.000000D+00 E= 1.496816D+00
MO Center= -3.0D-01, -1.5D-09, -3.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.736226 1 Gd gxxxy 104 -2.747844 1 Gd gxxxz
131 2.165584 2 Br py 132 -2.174779 2 Br pz
24 2.087409 1 Gd py 25 -2.096272 1 Gd pz
21 2.029980 1 Gd py 22 -2.038599 1 Gd pz
177 -1.948776 2 Br fxxy 178 1.957050 2 Br fxxz
Vector 108 Occ=0.000000D+00 E= 1.505101D+00
MO Center= -7.9D-01, -6.8D-08, -6.9D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.415732 1 Gd s 9 -10.814990 1 Gd s
105 9.027578 1 Gd gxxyy 107 9.027578 1 Gd gxxzz
53 -7.651780 1 Gd dyy 55 -7.651780 1 Gd dzz
114 7.542631 1 Gd gyyzz 122 7.424032 2 Br s
50 -6.409253 1 Gd dxx 59 3.837617 1 Gd dyy
Vector 109 Occ=0.000000D+00 E= 1.599431D+00
MO Center= -4.8D-01, 2.9D-07, 2.9D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.627578 1 Gd px 20 8.948030 1 Gd px
122 8.194422 2 Br s 82 -6.723597 1 Gd fxxx
85 -6.747048 1 Gd fxyy 87 -6.747048 1 Gd fxzz
92 -5.677714 1 Gd fxxx 9 5.470081 1 Gd s
95 -5.431980 1 Gd fxyy 97 -5.431980 1 Gd fxzz
Vector 110 Occ=0.000000D+00 E= 1.612720D+00
MO Center= -8.6D-01, -3.3D-07, -3.5D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 9.506921 1 Gd pz 24 8.919095 1 Gd py
22 7.844362 1 Gd pz 21 7.359335 1 Gd py
84 -5.867067 1 Gd fxxz 89 -5.763339 1 Gd fyyz
91 -5.763339 1 Gd fzzz 83 -5.504299 1 Gd fxxy
88 -5.406984 1 Gd fyyy 90 -5.406984 1 Gd fyzz
Vector 111 Occ=0.000000D+00 E= 1.612720D+00
MO Center= -8.6D-01, -1.0D-08, 1.2D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.506921 1 Gd py 25 -8.919095 1 Gd pz
21 7.844362 1 Gd py 22 -7.359335 1 Gd pz
83 -5.867067 1 Gd fxxy 88 -5.763339 1 Gd fyyy
90 -5.763339 1 Gd fyzz 84 5.504299 1 Gd fxxz
89 5.406984 1 Gd fyyz 91 5.406984 1 Gd fzzz
Vector 112 Occ=0.000000D+00 E= 1.675172D+00
MO Center= -6.2D-01, -1.7D-09, -1.7D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.252298 1 Gd dyy 49 -1.252298 1 Gd dzz
53 -0.662756 1 Gd dyy 55 0.662756 1 Gd dzz
151 0.429264 2 Br dyy 153 -0.429264 2 Br dzz
157 -0.392482 2 Br dyy 159 0.392482 2 Br dzz
59 0.389459 1 Gd dyy 61 -0.389459 1 Gd dzz
Vector 113 Occ=0.000000D+00 E= 1.675173D+00
MO Center= -6.2D-01, -1.5D-09, -1.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.504608 1 Gd dyz 54 -1.325560 1 Gd dyz
152 0.858531 2 Br dyz 158 -0.784967 2 Br dyz
60 0.778920 1 Gd dyz 36 -0.665803 1 Gd dyz
113 -0.665314 1 Gd gyyyz 115 -0.665314 1 Gd gyzzz
42 -0.557324 1 Gd dyz 170 -0.270292 2 Br fxyz
Vector 114 Occ=0.000000D+00 E= 1.683176D+00
MO Center= 4.0D-01, -1.7D-08, -1.7D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -1.332663 2 Br dxy 150 -1.329761 2 Br dxz
24 1.316467 1 Gd py 25 1.313601 1 Gd pz
155 1.259811 2 Br dxy 156 1.257068 2 Br dxz
21 1.131171 1 Gd py 22 1.128708 1 Gd pz
45 1.103985 1 Gd dxy 46 1.101581 1 Gd dxz
Vector 115 Occ=0.000000D+00 E= 1.683176D+00
MO Center= 4.0D-01, -1.3D-10, -1.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -1.329761 2 Br dxy 150 1.332663 2 Br dxz
24 1.313601 1 Gd py 25 -1.316467 1 Gd pz
155 1.257068 2 Br dxy 156 -1.259811 2 Br dxz
21 1.128708 1 Gd py 22 -1.131171 1 Gd pz
45 1.101581 1 Gd dxy 46 -1.103985 1 Gd dxz
Vector 116 Occ=0.000000D+00 E= 1.757977D+00
MO Center= 1.3D+00, -3.2D-10, -3.2D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.558365 2 Br dyz 158 -2.553259 2 Br dyz
106 2.381084 1 Gd gxxyz 164 1.081406 2 Br dyz
54 -0.835510 1 Gd dyz 113 0.820650 1 Gd gyyyz
115 0.820650 1 Gd gyzzz 146 -0.743296 2 Br dyz
48 -0.505901 1 Gd dyz 60 -0.326622 1 Gd dyz
Vector 117 Occ=0.000000D+00 E= 1.757977D+00
MO Center= 1.3D+00, -2.9D-10, -2.9D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.279183 2 Br dyy 153 -1.279183 2 Br dzz
157 -1.276630 2 Br dyy 159 1.276630 2 Br dzz
105 1.190539 1 Gd gxxyy 107 -1.190539 1 Gd gxxzz
163 0.540703 2 Br dyy 165 -0.540703 2 Br dzz
53 -0.417752 1 Gd dyy 55 0.417752 1 Gd dzz
Vector 118 Occ=0.000000D+00 E= 1.787228D+00
MO Center= 1.7D+00, 5.0D-12, 8.6D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.432733 2 Br fyyz 183 -2.304629 2 Br fyyz
175 -1.144255 2 Br fzzz 185 0.768200 2 Br fzzz
109 0.655253 1 Gd gxyyz 111 -0.218412 1 Gd gxzzz
89 0.150339 1 Gd fyyz 174 -0.085306 2 Br fyzz
69 -0.060536 1 Gd fyyz 184 0.057272 2 Br fyzz
Vector 119 Occ=0.000000D+00 E= 1.787228D+00
MO Center= 1.7D+00, 9.7D-12, 3.6D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.432733 2 Br fyzz 184 -2.304629 2 Br fyzz
172 -1.144255 2 Br fyyy 182 0.768200 2 Br fyyy
110 0.655253 1 Gd gxyzz 108 -0.218412 1 Gd gxyyy
90 0.150339 1 Gd fyzz 173 0.085306 2 Br fyyz
70 -0.060536 1 Gd fyzz 183 -0.057272 2 Br fyyz
Vector 120 Occ=0.000000D+00 E= 1.798813D+00
MO Center= 1.6D+00, -1.7D-07, -1.7D-07, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 66.123695 2 Br s 121 -21.291667 2 Br s
154 -20.694411 2 Br dxx 157 -19.643320 2 Br dyy
159 -19.643320 2 Br dzz 123 17.786226 2 Br s
160 -12.537047 2 Br dxx 163 -11.623896 2 Br dyy
165 -11.623896 2 Br dzz 8 -4.685139 1 Gd s
Vector 121 Occ=0.000000D+00 E= 1.813597D+00
MO Center= 1.6D+00, 2.9D-10, 2.9D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.834063 2 Br fxyy 171 -2.834063 2 Br fxzz
179 -2.075616 2 Br fxyy 181 2.075616 2 Br fxzz
105 -0.550906 1 Gd gxxyy 107 0.550906 1 Gd gxxzz
85 -0.279944 1 Gd fxyy 87 0.279944 1 Gd fxzz
95 -0.150000 1 Gd fxyy 97 0.150000 1 Gd fxzz
Vector 122 Occ=0.000000D+00 E= 1.813597D+00
MO Center= 1.6D+00, 2.5D-10, 2.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.668125 2 Br fxyz 180 -4.151231 2 Br fxyz
106 -1.101818 1 Gd gxxyz 86 -0.559889 1 Gd fxyz
96 -0.299999 1 Gd fxyz 66 0.250980 1 Gd fxyz
60 -0.183878 1 Gd dyz 76 0.140793 1 Gd fxyz
164 0.137853 2 Br dyz 48 0.124455 1 Gd dyz
Vector 123 Occ=0.000000D+00 E= 1.861723D+00
MO Center= 5.9D-01, 6.2D-08, 6.2D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.263038 2 Br s 154 -7.113117 2 Br dxx
123 6.542171 2 Br s 20 6.324149 1 Gd px
121 -6.187098 2 Br s 23 5.913139 1 Gd px
130 5.874832 2 Br px 157 -5.084250 2 Br dyy
159 -5.084250 2 Br dzz 82 -4.664386 1 Gd fxxx
Vector 124 Occ=0.000000D+00 E= 1.894905D+00
MO Center= 1.0D+00, -2.6D-08, -2.6D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.931386 1 Gd dxy 52 2.912348 1 Gd dxz
103 -2.542215 1 Gd gxxxy 104 -2.525705 1 Gd gxxxz
108 -2.530534 1 Gd gxyyy 110 -2.530533 1 Gd gxyzz
109 -2.514098 1 Gd gxyyz 111 -2.514100 1 Gd gxzzz
167 -2.257389 2 Br fxxy 177 2.267940 2 Br fxxy
Vector 125 Occ=0.000000D+00 E= 1.894905D+00
MO Center= 1.0D+00, -1.4D-10, -5.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.931386 1 Gd dxz 51 2.912348 1 Gd dxy
104 2.542215 1 Gd gxxxz 103 -2.525705 1 Gd gxxxy
109 2.530533 1 Gd gxyyz 111 2.530534 1 Gd gxzzz
108 -2.514100 1 Gd gxyyy 110 -2.514098 1 Gd gxyzz
168 2.257389 2 Br fxxz 178 -2.267940 2 Br fxxz
Vector 126 Occ=0.000000D+00 E= 1.959559D+00
MO Center= 8.6D-01, 5.4D-08, 5.3D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.888009 1 Gd gxxxy 104 2.865688 1 Gd gxxxz
51 -2.282700 1 Gd dxy 52 -2.265056 1 Gd dxz
155 1.524266 2 Br dxy 156 1.512485 2 Br dxz
167 -1.370611 2 Br fxxy 168 -1.360017 2 Br fxxz
108 1.245918 1 Gd gxyyy 110 1.245918 1 Gd gxyzz
Vector 127 Occ=0.000000D+00 E= 1.959559D+00
MO Center= 8.6D-01, -7.8D-10, 2.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.888009 1 Gd gxxxz 103 2.865687 1 Gd gxxxy
52 2.282699 1 Gd dxz 51 -2.265056 1 Gd dxy
156 -1.524266 2 Br dxz 155 1.512485 2 Br dxy
168 1.370611 2 Br fxxz 167 -1.360017 2 Br fxxy
109 -1.245918 1 Gd gxyyz 111 -1.245918 1 Gd gxzzz
Vector 128 Occ=0.000000D+00 E= 2.057120D+00
MO Center= 1.3D+00, -1.8D-08, -1.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.838148 2 Br s 130 -9.789547 2 Br px
136 -8.641153 2 Br px 8 7.144265 1 Gd s
121 -6.958757 2 Br s 157 -6.652481 2 Br dyy
159 -6.652481 2 Br dzz 123 6.510567 2 Br s
179 6.491349 2 Br fxyy 181 6.491349 2 Br fxzz
Vector 129 Occ=0.000000D+00 E= 2.114790D+00
MO Center= 1.7D+00, -8.1D-10, -8.0D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.786208 2 Br py 132 18.523398 2 Br pz
128 10.770005 2 Br py 129 10.619338 2 Br pz
134 -6.325329 2 Br py 135 -6.236841 2 Br pz
182 -6.130640 2 Br fyyy 184 -6.130639 2 Br fyzz
183 -6.044874 2 Br fyyz 185 -6.044875 2 Br fzzz
Vector 130 Occ=0.000000D+00 E= 2.114790D+00
MO Center= 1.7D+00, 2.0D-10, -2.0D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -18.786208 2 Br pz 131 18.523398 2 Br py
129 -10.770005 2 Br pz 128 10.619338 2 Br py
135 6.325329 2 Br pz 134 -6.236841 2 Br py
183 6.130639 2 Br fyyz 185 6.130640 2 Br fzzz
182 -6.044875 2 Br fyyy 184 -6.044874 2 Br fyzz
Vector 131 Occ=0.000000D+00 E= 2.156782D+00
MO Center= -8.6D-01, 3.1D-10, 3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.056905 1 Gd fyyz 99 -1.625518 1 Gd fyyz
91 -1.018941 1 Gd fzzz 69 -0.984638 1 Gd fyyz
90 0.731429 1 Gd fyzz 79 -0.628055 1 Gd fyyz
101 0.541843 1 Gd fzzz 100 -0.388940 1 Gd fyzz
71 0.328213 1 Gd fzzz 88 -0.243803 1 Gd fyyy
Vector 132 Occ=0.000000D+00 E= 2.156782D+00
MO Center= -8.6D-01, 2.9D-10, 3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.056905 1 Gd fyzz 100 -1.625518 1 Gd fyzz
88 -1.018941 1 Gd fyyy 70 -0.984638 1 Gd fyzz
89 -0.731429 1 Gd fyyz 80 -0.628055 1 Gd fyzz
98 0.541843 1 Gd fyyy 99 0.388940 1 Gd fyyz
68 0.328213 1 Gd fyyy 91 0.243803 1 Gd fzzz
Vector 133 Occ=0.000000D+00 E= 2.215006D+00
MO Center= -8.1D-01, 2.6D-10, 2.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.162390 1 Gd fxyz 96 -3.094206 1 Gd fxyz
66 -1.627787 1 Gd fxyz 180 -1.330849 2 Br fxyz
76 -1.025304 1 Gd fxyz 170 0.967535 2 Br fxyz
106 -0.490817 1 Gd gxxyz 113 0.248676 1 Gd gyyyz
115 0.248676 1 Gd gyzzz 54 -0.184692 1 Gd dyz
Vector 134 Occ=0.000000D+00 E= 2.215006D+00
MO Center= -8.1D-01, 2.7D-10, 2.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.581195 1 Gd fxyy 87 -2.581195 1 Gd fxzz
95 -1.547102 1 Gd fxyy 97 1.547102 1 Gd fxzz
65 -0.813894 1 Gd fxyy 67 0.813894 1 Gd fxzz
179 -0.665424 2 Br fxyy 181 0.665424 2 Br fxzz
75 -0.512653 1 Gd fxyy 77 0.512653 1 Gd fxzz
Vector 135 Occ=0.000000D+00 E= 2.328189D+00
MO Center= 8.0D-01, 4.1D-08, 4.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.238937 2 Br s 130 14.906091 2 Br px
121 -11.738031 2 Br s 157 -11.253606 2 Br dyy
159 -11.253606 2 Br dzz 123 9.095072 2 Br s
127 8.546036 2 Br px 154 -8.470486 2 Br dxx
160 -7.304710 2 Br dxx 176 -7.014726 2 Br fxxx
Vector 136 Occ=0.000000D+00 E= 2.377068D+00
MO Center= -8.3D-01, -3.2D-08, -3.2D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.889709 1 Gd dxy 52 2.879754 1 Gd dxz
103 -2.613828 1 Gd gxxxy 104 -2.604824 1 Gd gxxxz
93 -2.368851 1 Gd fxxy 94 -2.360690 1 Gd fxxz
83 2.109539 1 Gd fxxy 84 2.102272 1 Gd fxxz
108 -1.459837 1 Gd gxyyy 109 -1.454809 1 Gd gxyyz
Vector 137 Occ=0.000000D+00 E= 2.377068D+00
MO Center= -8.3D-01, 3.1D-10, -4.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.879754 1 Gd dxy 52 -2.889709 1 Gd dxz
103 -2.604824 1 Gd gxxxy 104 2.613828 1 Gd gxxxz
93 -2.360690 1 Gd fxxy 94 2.368851 1 Gd fxxz
83 2.102272 1 Gd fxxy 84 -2.109539 1 Gd fxxz
108 -1.454808 1 Gd gxyyy 109 1.459838 1 Gd gxyyz
Vector 138 Occ=0.000000D+00 E= 2.416669D+00
MO Center= -1.9D-01, 2.1D-08, 2.1D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.795622 2 Br s 130 9.112315 2 Br px
127 5.296988 2 Br px 154 -3.925730 2 Br dxx
123 3.318784 2 Br s 133 -3.260685 2 Br px
179 -3.089380 2 Br fxyy 181 -3.089380 2 Br fxzz
121 -2.946994 2 Br s 169 -2.745948 2 Br fxyy
Vector 139 Occ=0.000000D+00 E= 2.661533D+00
MO Center= 2.3D-01, 9.2D-10, 1.1D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.859230 2 Br px 122 15.060272 2 Br s
127 11.303692 2 Br px 136 7.449154 2 Br px
53 6.924948 1 Gd dyy 55 6.924948 1 Gd dzz
114 -6.734667 1 Gd gyyzz 154 -6.623638 2 Br dxx
133 -6.580409 2 Br px 169 -6.339059 2 Br fxyy
Vector 140 Occ=0.000000D+00 E= 3.578775D+00
MO Center= -8.6D-01, -1.7D-08, -1.7D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.618940 1 Gd gyyzz 105 16.579253 1 Gd gxxyy
107 16.579253 1 Gd gxxzz 53 -12.897735 1 Gd dyy
55 -12.897735 1 Gd dzz 50 -9.767574 1 Gd dxx
112 9.309283 1 Gd gyyyy 116 9.309283 1 Gd gzzzz
6 7.967887 1 Gd s 9 -7.454695 1 Gd s
Vector 141 Occ=0.000000D+00 E= 3.781696D+00
MO Center= -8.8D-01, -4.6D-10, -4.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.480766 1 Gd dyz 106 -39.197099 1 Gd gxxyz
113 -39.248808 1 Gd gyyyz 115 -39.248808 1 Gd gyzzz
48 -16.867405 1 Gd dyz 42 3.254888 1 Gd dyz
60 -2.463296 1 Gd dyz 164 0.326840 2 Br dyz
158 -0.274968 2 Br dyz 36 -0.261556 1 Gd dyz
Vector 142 Occ=0.000000D+00 E= 3.781716D+00
MO Center= -8.8D-01, -1.1D-10, -1.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.240375 1 Gd dyy 55 -31.240375 1 Gd dzz
105 -19.598547 1 Gd gxxyy 107 19.598547 1 Gd gxxzz
112 -19.624398 1 Gd gyyyy 116 19.624398 1 Gd gzzzz
47 -8.433698 1 Gd dyy 49 8.433698 1 Gd dzz
41 1.627440 1 Gd dyy 43 -1.627440 1 Gd dzz
Vector 143 Occ=0.000000D+00 E= 4.149786D+00
MO Center= 7.0D-01, -2.0D-07, -2.0D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 28.183828 1 Gd px 130 19.201688 2 Br px
85 -14.680246 1 Gd fxyy 87 -14.680246 1 Gd fxzz
82 -14.443060 1 Gd fxxx 127 10.320441 2 Br px
17 -9.520271 1 Gd px 169 -6.973273 2 Br fxyy
171 -6.973273 2 Br fxzz 166 -6.812679 2 Br fxxx
Vector 144 Occ=0.000000D+00 E= 4.186777D+00
MO Center= -1.2D+00, 1.7D-07, 1.7D-07, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 30.309388 1 Gd pz 21 29.424005 1 Gd py
52 20.150997 1 Gd dxz 51 19.562356 1 Gd dxy
84 -15.551863 1 Gd fxxz 89 -15.474947 1 Gd fyyz
91 -15.474947 1 Gd fzzz 83 -15.097570 1 Gd fxxy
88 -15.022900 1 Gd fyyy 90 -15.022900 1 Gd fyzz
Vector 145 Occ=0.000000D+00 E= 4.186777D+00
MO Center= -1.2D+00, 2.3D-09, -2.6D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 30.309389 1 Gd py 22 -29.424007 1 Gd pz
51 20.150995 1 Gd dxy 52 -19.562354 1 Gd dxz
83 -15.551864 1 Gd fxxy 88 -15.474947 1 Gd fyyy
90 -15.474947 1 Gd fyzz 84 15.097571 1 Gd fxxz
89 15.022901 1 Gd fyyz 91 15.022901 1 Gd fzzz
Vector 146 Occ=0.000000D+00 E= 4.192934D+00
MO Center= 1.3D+00, 1.2D-07, 1.2D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 24.334896 2 Br pz 131 24.109146 2 Br py
52 -13.434872 1 Gd dxz 51 -13.310240 1 Gd dxy
129 13.007577 2 Br pz 128 12.886909 2 Br py
22 11.522594 1 Gd pz 21 11.415701 1 Gd py
168 -8.891876 2 Br fxxz 167 -8.809388 2 Br fxxy
Vector 147 Occ=0.000000D+00 E= 4.192934D+00
MO Center= 1.3D+00, 4.8D-10, -5.2D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 24.334896 2 Br py 132 -24.109147 2 Br pz
51 -13.434875 1 Gd dxy 52 13.310243 1 Gd dxz
128 13.007578 2 Br py 129 -12.886910 2 Br pz
21 11.522589 1 Gd py 22 -11.415696 1 Gd pz
167 -8.891876 2 Br fxxy 168 8.809388 2 Br fxxz
Vector 148 Occ=0.000000D+00 E= 4.289570D+00
MO Center= -3.2D-01, -8.1D-08, -8.1D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.861080 1 Gd px 82 -18.978598 1 Gd fxxx
85 -18.772817 1 Gd fxyy 87 -18.772817 1 Gd fxzz
17 -12.215193 1 Gd px 50 9.645833 1 Gd dxx
23 6.410916 1 Gd px 114 6.316553 1 Gd gyyzz
102 -5.682194 1 Gd gxxxx 122 5.082591 2 Br s
Vector 149 Occ=0.000000D+00 E= 4.371577D+00
MO Center= -1.3D-01, 7.7D-11, -6.4D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.176005 1 Gd dxy 52 -39.362638 1 Gd dxz
108 -24.593905 1 Gd gxyyy 109 24.711067 1 Gd gxyyz
110 -24.593903 1 Gd gxyzz 111 24.711069 1 Gd gxzzz
103 -24.129876 1 Gd gxxxy 104 24.244830 1 Gd gxxxz
131 13.090719 2 Br py 132 -13.153082 2 Br pz
Vector 150 Occ=0.000000D+00 E= 4.371577D+00
MO Center= -1.3D-01, -1.8D-08, -1.8D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.362638 1 Gd dxy 52 39.176005 1 Gd dxz
108 -24.711069 1 Gd gxyyy 109 -24.593903 1 Gd gxyyz
110 -24.711067 1 Gd gxyzz 111 -24.593904 1 Gd gxzzz
103 -24.244830 1 Gd gxxxy 104 -24.129876 1 Gd gxxxz
131 13.153082 2 Br py 132 13.090719 2 Br pz
Vector 151 Occ=0.000000D+00 E= 4.500644D+00
MO Center= 1.7D+00, 1.5D-08, 1.5D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 44.016695 2 Br px 127 23.762667 2 Br px
166 -15.364979 2 Br fxxx 169 -15.348182 2 Br fxyy
171 -15.348182 2 Br fxzz 122 12.558529 2 Br s
179 -12.437454 2 Br fxyy 181 -12.437454 2 Br fxzz
176 -11.929255 2 Br fxxx 20 -11.436652 1 Gd px
Vector 152 Occ=0.000000D+00 E= 5.199715D+00
MO Center= -5.6D-01, 3.0D-09, 3.0D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.325341 1 Gd dxx 102 -21.495639 1 Gd gxxxx
114 16.362531 1 Gd gyyzz 105 -14.069848 1 Gd gxxyy
107 -14.069848 1 Gd gxxzz 53 -11.566313 1 Gd dyy
55 -11.566313 1 Gd dzz 20 -8.320767 1 Gd px
112 8.181269 1 Gd gyyyy 116 8.181269 1 Gd gzzzz
Vector 153 Occ=0.000000D+00 E= 6.983686D+00
MO Center= -8.6D-01, -8.9D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.727350 1 Gd fyzz 79 2.620253 1 Gd fyyz
90 -1.885083 1 Gd fyzz 89 -1.811059 1 Gd fyyz
70 -1.505069 1 Gd fyzz 69 -1.445968 1 Gd fyyz
78 -0.909125 1 Gd fyyy 81 -0.873426 1 Gd fzzz
88 0.628337 1 Gd fyyy 91 0.603664 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 6.983686D+00
MO Center= -8.6D-01, -8.9D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.727350 1 Gd fyyz 80 -2.620253 1 Gd fyzz
89 -1.885083 1 Gd fyyz 90 1.811059 1 Gd fyzz
69 -1.505069 1 Gd fyyz 70 1.445968 1 Gd fyzz
81 -0.909125 1 Gd fzzz 78 0.873426 1 Gd fyyy
91 0.628337 1 Gd fzzz 88 -0.603664 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.014391D+00
MO Center= -8.6D-01, -6.1D-10, -6.1D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.201770 1 Gd fxyz 86 -4.356110 1 Gd fxyz
66 -3.404147 1 Gd fxyz 96 1.508360 1 Gd fxyz
180 0.325257 2 Br fxyz 170 -0.142975 2 Br fxyz
106 0.128766 1 Gd gxxyz 164 -0.080618 2 Br dyz
42 0.057155 1 Gd dyz 60 0.052983 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.014392D+00
MO Center= -8.6D-01, -5.4D-10, -5.4D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.100885 1 Gd fxyy 77 -3.100885 1 Gd fxzz
85 -2.178054 1 Gd fxyy 87 2.178054 1 Gd fxzz
65 -1.702074 1 Gd fxyy 67 1.702074 1 Gd fxzz
95 0.754180 1 Gd fxyy 97 -0.754180 1 Gd fxzz
179 0.162629 2 Br fxyy 181 -0.162629 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.106851D+00
MO Center= -9.1D-01, 2.5D-09, 2.5D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.802831 1 Gd fxxy 74 2.801259 1 Gd fxxz
83 -2.027464 1 Gd fxxy 84 -2.026327 1 Gd fxxz
63 -1.512428 1 Gd fxxy 64 -1.511580 1 Gd fxxz
93 1.025949 1 Gd fxxy 94 1.025374 1 Gd fxxz
78 -0.701475 1 Gd fyyy 79 -0.701098 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.106851D+00
MO Center= -9.1D-01, 5.9D-11, 4.6D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.801259 1 Gd fxxy 74 -2.802831 1 Gd fxxz
83 -2.026327 1 Gd fxxy 84 2.027464 1 Gd fxxz
63 -1.511580 1 Gd fxxy 64 1.512428 1 Gd fxxz
93 1.025374 1 Gd fxxy 94 -1.025949 1 Gd fxxz
78 -0.701081 1 Gd fyyy 79 0.701492 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.177729D+00
MO Center= -9.3D-01, -1.9D-09, -1.9D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.445795 1 Gd fxyy 77 2.445795 1 Gd fxzz
122 2.419223 2 Br s 85 -2.129428 1 Gd fxyy
87 -2.129428 1 Gd fxzz 72 -1.629649 1 Gd fxxx
26 -1.482581 1 Gd px 65 -1.301306 1 Gd fxyy
67 -1.301306 1 Gd fxzz 136 -1.287763 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.501600D+00
MO Center= -8.7D-01, 9.4D-10, 9.4D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.164269 1 Gd dyz 106 -8.710463 1 Gd gxxyz
113 -8.717087 1 Gd gyyyz 115 -8.717087 1 Gd gyzzz
48 -7.434499 1 Gd dyz 42 5.581153 1 Gd dyz
36 -2.513760 1 Gd dyz 60 -0.928162 1 Gd dyz
164 0.139764 2 Br dyz 158 -0.099006 2 Br dyz
Vector 161 Occ=0.000000D+00 E= 7.501601D+00
MO Center= -8.7D-01, 9.2D-10, 9.2D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.582179 1 Gd dyy 55 -7.582179 1 Gd dzz
105 -4.355260 1 Gd gxxyy 107 4.355260 1 Gd gxxzz
112 -4.358572 1 Gd gyyyy 116 4.358572 1 Gd gzzzz
47 -3.717261 1 Gd dyy 49 3.717261 1 Gd dzz
41 2.790579 1 Gd dyy 43 -2.790579 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 7.805769D+00
MO Center= -8.8D-01, 1.5D-07, 1.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.910583 1 Gd s 8 -24.065214 1 Gd s
114 17.226032 1 Gd gyyzz 105 16.199404 1 Gd gxxyy
107 16.199404 1 Gd gxxzz 47 10.300639 1 Gd dyy
49 10.300639 1 Gd dzz 44 9.502146 1 Gd dxx
53 -9.124897 1 Gd dyy 55 -9.124897 1 Gd dzz
Vector 163 Occ=0.000000D+00 E= 7.836497D+00
MO Center= -8.0D-01, -1.0D-07, -1.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.362951 1 Gd dxy 52 18.342107 1 Gd dxz
108 -10.952738 1 Gd gxyyy 109 -10.940305 1 Gd gxyyz
110 -10.952738 1 Gd gxyzz 111 -10.940305 1 Gd gxzzz
103 -10.605307 1 Gd gxxxy 104 -10.593269 1 Gd gxxxz
45 -7.425069 1 Gd dxy 46 -7.416641 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 7.836497D+00
MO Center= -8.0D-01, 4.7D-10, 3.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.342107 1 Gd dxy 52 -18.362951 1 Gd dxz
108 -10.940305 1 Gd gxyyy 109 10.952738 1 Gd gxyyz
110 -10.940305 1 Gd gxyzz 111 10.952738 1 Gd gxzzz
103 -10.593269 1 Gd gxxxy 104 10.605307 1 Gd gxxxz
45 -7.416641 1 Gd dxy 46 7.425069 1 Gd dxz
Vector 165 Occ=0.000000D+00 E= 9.165303D+00
MO Center= 9.3D-01, 4.5D-08, 4.5D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 38.983125 2 Br s 122 34.443259 2 Br s
119 30.258645 2 Br s 121 -17.135349 2 Br s
50 -15.904673 1 Gd dxx 157 -15.330966 2 Br dyy
159 -15.330966 2 Br dzz 20 -14.658743 1 Gd px
154 -14.383972 2 Br dxx 148 -11.229889 2 Br dxx
Vector 166 Occ=0.000000D+00 E= 9.565597D+00
MO Center= -8.4D-01, -1.6D-06, -1.6D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 146.874430 1 Gd px 82 -59.077179 1 Gd fxxx
85 -58.937632 1 Gd fxyy 87 -58.937632 1 Gd fxzz
17 -52.642814 1 Gd px 23 -17.588204 1 Gd px
120 10.936133 2 Br s 119 8.552055 2 Br s
122 8.132953 2 Br s 50 6.397674 1 Gd dxx
Vector 167 Occ=0.000000D+00 E= 9.567082D+00
MO Center= -8.6D-01, 1.3D-06, 1.6D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 118.852760 1 Gd pz 21 98.670089 1 Gd py
84 -47.910800 1 Gd fxxz 89 -47.937713 1 Gd fyyz
91 -47.937715 1 Gd fzzz 19 -42.678701 1 Gd pz
83 -39.774953 1 Gd fxxy 88 -39.797297 1 Gd fyyy
90 -39.797295 1 Gd fyzz 18 -35.431329 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.567082D+00
MO Center= -8.6D-01, 1.5D-07, -1.2D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 118.852760 1 Gd py 22 -98.670089 1 Gd pz
83 -47.910800 1 Gd fxxy 88 -47.937715 1 Gd fyyy
90 -47.937713 1 Gd fyzz 18 -42.678701 1 Gd py
84 39.774953 1 Gd fxxz 89 39.797295 1 Gd fyyz
91 39.797297 1 Gd fzzz 19 35.431329 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 1.014645D+01
MO Center= -3.1D-02, 3.4D-08, 3.4D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 49.684784 1 Gd px 50 -35.628818 1 Gd dxx
120 -25.173330 2 Br s 85 -22.114066 1 Gd fxyy
87 -22.114066 1 Gd fxzz 82 -21.199379 1 Gd fxxx
119 -19.910981 2 Br s 102 19.452237 1 Gd gxxxx
17 -18.813554 1 Gd px 105 15.162687 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.758901D+01
MO Center= -8.8D-01, 5.6D-08, 5.6D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.733779 1 Gd s 5 -26.927141 1 Gd s
8 -21.342945 1 Gd s 38 -13.314810 1 Gd dxx
41 -13.035007 1 Gd dyy 43 -13.035007 1 Gd dzz
105 12.658758 1 Gd gxxyy 107 12.658758 1 Gd gxxzz
44 11.051132 1 Gd dxx 114 11.105141 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.904997D+01
MO Center= -8.6D-01, -5.3D-08, -6.2D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 63.182265 1 Gd pz 21 54.231888 1 Gd py
84 -27.372861 1 Gd fxxz 89 -27.385203 1 Gd fyyz
91 -27.385204 1 Gd fzzz 83 -23.495232 1 Gd fxxy
88 -23.505826 1 Gd fyyy 90 -23.505826 1 Gd fyzz
74 -13.188008 1 Gd fxxz 79 -13.181871 1 Gd fyyz
Vector 172 Occ=0.000000D+00 E= 1.904997D+01
MO Center= -8.6D-01, -4.6D-09, 4.0D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 63.182265 1 Gd py 22 -54.231888 1 Gd pz
83 -27.372861 1 Gd fxxy 88 -27.385204 1 Gd fyyy
90 -27.385203 1 Gd fyzz 84 23.495232 1 Gd fxxz
89 23.505826 1 Gd fyyz 91 23.505826 1 Gd fzzz
73 -13.188008 1 Gd fxxy 78 -13.181871 1 Gd fyyy
Vector 173 Occ=0.000000D+00 E= 1.909568D+01
MO Center= -8.4D-01, -1.0D-09, -1.0D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 85.050964 1 Gd px 82 -36.928188 1 Gd fxxx
85 -36.980833 1 Gd fxyy 87 -36.980833 1 Gd fxzz
72 -17.440795 1 Gd fxxx 75 -17.413022 1 Gd fxyy
77 -17.413022 1 Gd fxzz 14 7.060502 1 Gd px
23 -6.188576 1 Gd px 50 -2.209502 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.726547D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.108906 1 Gd s 32 -35.700806 1 Gd dxx
35 -35.735252 1 Gd dyy 37 -35.735252 1 Gd dzz
4 -33.643903 1 Gd s 3 20.537022 1 Gd s
38 -19.856382 1 Gd dxx 41 -19.707755 1 Gd dyy
43 -19.707755 1 Gd dzz 8 -18.001458 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.314632D+01
MO Center= -8.6D-01, 5.0D-09, 5.0D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.561011 1 Gd py 19 29.692847 1 Gd pz
73 -12.000286 1 Gd fxxy 74 -12.053805 1 Gd fxxz
78 -11.996024 1 Gd fyyy 79 -12.049524 1 Gd fyyz
80 -11.996024 1 Gd fyzz 81 -12.049524 1 Gd fzzz
21 -11.437327 1 Gd py 22 -11.488335 1 Gd pz
Vector 176 Occ=0.000000D+00 E= 5.314632D+01
MO Center= -8.6D-01, 1.2D-11, -1.2D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.692847 1 Gd py 19 -29.561011 1 Gd pz
73 -12.053805 1 Gd fxxy 74 12.000286 1 Gd fxxz
78 -12.049524 1 Gd fyyy 79 11.996024 1 Gd fyyz
80 -12.049524 1 Gd fyzz 81 11.996024 1 Gd fzzz
21 -11.488335 1 Gd py 22 11.437327 1 Gd pz
Vector 177 Occ=0.000000D+00 E= 5.325310D+01
MO Center= -8.6D-01, -4.1D-12, -4.1D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.481371 1 Gd px 72 -17.126634 1 Gd fxxx
75 -17.110620 1 Gd fxyy 77 -17.110620 1 Gd fxzz
20 -14.780977 1 Gd px 23 10.307355 1 Gd px
62 -6.756683 1 Gd fxxx 65 -6.760897 1 Gd fxyy
67 -6.760897 1 Gd fxzz 92 -3.757022 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.754787D+01
MO Center= 1.7D+00, -6.9D-12, -6.9D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.792249 2 Br s 142 -15.988050 2 Br dxx
145 -15.985239 2 Br dyy 147 -15.985239 2 Br dzz
118 15.377780 2 Br s 121 13.328204 2 Br s
120 5.488640 2 Br s 148 -4.080264 2 Br dxx
151 -4.098105 2 Br dyy 153 -4.098105 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.087063D+02
MO Center= -8.6D-01, -3.7D-10, -3.7D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.832331 1 Gd s 4 -49.900675 1 Gd s
32 -38.203679 1 Gd dxx 35 -38.222767 1 Gd dyy
37 -38.222767 1 Gd dzz 3 37.590923 1 Gd s
2 -18.616194 1 Gd s 5 15.701421 1 Gd s
38 -15.473605 1 Gd dxx 41 -15.389082 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.277688D+02
MO Center= -8.6D-01, -7.6D-13, 7.5D-13, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.976173 1 Gd py 22 -37.082861 1 Gd pz
18 -28.609535 1 Gd py 19 27.936553 1 Gd pz
15 19.333248 1 Gd py 16 -18.878473 1 Gd pz
63 15.817137 1 Gd fxxy 68 15.817445 1 Gd fyyy
70 15.817445 1 Gd fyzz 64 -15.445071 1 Gd fxxz
Vector 181 Occ=0.000000D+00 E= 1.277688D+02
MO Center= -8.6D-01, -7.1D-11, -7.2D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 37.976173 1 Gd pz 21 37.082861 1 Gd py
19 -28.609535 1 Gd pz 18 -27.936553 1 Gd py
16 19.333248 1 Gd pz 15 18.878473 1 Gd py
64 15.817137 1 Gd fxxz 69 15.817445 1 Gd fyyz
71 15.817445 1 Gd fzzz 63 15.445071 1 Gd fxxy
Vector 182 Occ=0.000000D+00 E= 1.277951D+02
MO Center= -8.6D-01, 4.2D-12, 4.2D-12, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.677182 1 Gd px 17 -39.906723 1 Gd px
14 27.018562 1 Gd px 62 22.120072 1 Gd fxxx
65 22.120947 1 Gd fxyy 67 22.120947 1 Gd fxzz
82 -17.921718 1 Gd fxxx 85 -17.914690 1 Gd fxyy
87 -17.914690 1 Gd fxzz 23 -11.987906 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.566377D+02
MO Center= -8.6D-01, -5.1D-11, -5.1D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 59.967769 1 Gd s 3 33.681367 1 Gd s
4 -32.508010 1 Gd s 32 -20.532530 1 Gd dxx
35 -20.540469 1 Gd dyy 37 -20.540469 1 Gd dzz
2 -18.226211 1 Gd s 5 12.760677 1 Gd s
38 -7.338307 1 Gd dxx 41 -7.302718 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.635086D+02
MO Center= -8.6D-01, -2.6D-12, -2.6D-12, r^2= 1.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.036871 1 Gd s 3 27.935817 1 Gd s
4 -21.455148 1 Gd s 2 -18.314586 1 Gd s
32 -12.161900 1 Gd dxx 35 -12.165666 1 Gd dyy
37 -12.165666 1 Gd dzz 5 9.073028 1 Gd s
7 -4.044800 1 Gd s 38 -3.961471 1 Gd dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811970D+02
MO Center= 1.7D+00, 4.7D-15, 4.7D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.198330D+01
MO Center= 1.7D+00, 8.8D-12, 8.8D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969410 2 Br s 119 -0.059566 2 Br s
122 -0.053915 2 Br s 142 0.030769 2 Br dxx
145 0.030781 2 Br dyy 147 0.030781 2 Br dzz
120 -0.030578 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.589623D+01
MO Center= 1.7D+00, -4.8D-12, -4.8D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000399 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.589599D+01
MO Center= 1.7D+00, 2.2D-13, 1.8D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.709962 2 Br pz 125 0.704477 2 Br py
Vector 5 Occ=1.000000D+00 E=-5.589599D+01
MO Center= 1.7D+00, -4.8D-12, -4.7D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.709962 2 Br py 126 0.704477 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.383018D+01
MO Center= -8.6D-01, -1.8D-09, -1.8D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.046181 1 Gd s 5 -0.984603 1 Gd s
3 -0.599235 1 Gd s 6 -0.371245 1 Gd s
2 0.163721 1 Gd s 1 -0.028070 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.630406D+00
MO Center= -8.6D-01, 1.9D-09, 1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.499652 1 Gd py 16 0.499031 1 Gd pz
12 0.193975 1 Gd py 13 0.193734 1 Gd pz
18 -0.077769 1 Gd py 19 -0.077672 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.630406D+00
MO Center= -8.6D-01, -1.2D-10, -1.2D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.499031 1 Gd py 16 -0.499652 1 Gd pz
12 0.193734 1 Gd py 13 -0.193975 1 Gd pz
18 -0.077672 1 Gd py 19 0.077769 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.625672D+00
MO Center= -8.6D-01, -1.1D-10, -1.1D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.706168 1 Gd px 11 0.274126 1 Gd px
17 -0.110125 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.569258D+00
MO Center= 1.7D+00, -7.0D-12, -7.0D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940055 2 Br s 121 0.065564 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.438639D+00
MO Center= 1.7D+00, -3.6D-12, -3.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016141 2 Br px 130 0.082247 2 Br px
133 0.031987 2 Br px 169 -0.029726 2 Br fxyy
171 -0.029726 2 Br fxzz 166 -0.029194 2 Br fxxx
179 -0.025149 2 Br fxyy 181 -0.025149 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.437596D+00
MO Center= 1.7D+00, 2.1D-11, 2.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.712679 2 Br py 129 0.708668 2 Br pz
131 0.043994 2 Br py 132 0.043746 2 Br pz
134 0.027032 2 Br py 135 0.026880 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.437596D+00
MO Center= 1.7D+00, -1.6D-12, -1.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -0.712679 2 Br pz 128 0.708668 2 Br py
132 -0.043994 2 Br pz 131 0.043746 2 Br py
135 -0.027032 2 Br pz 134 0.026880 2 Br py
Vector 14 Occ=1.000000D+00 E=-5.136713D+00
MO Center= -8.6D-01, 9.0D-12, 9.0D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.241776 1 Gd dyz 42 0.528197 1 Gd dyz
48 0.135856 1 Gd dyz
Vector 15 Occ=1.000000D+00 E=-5.136713D+00
MO Center= -8.6D-01, 1.0D-11, 1.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.620888 1 Gd dyy 37 -0.620888 1 Gd dzz
41 0.264099 1 Gd dyy 43 -0.264099 1 Gd dzz
47 0.067928 1 Gd dyy 49 -0.067928 1 Gd dzz
Vector 16 Occ=1.000000D+00 E=-5.133240D+00
MO Center= -8.6D-01, -3.2D-12, -3.4D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.878711 1 Gd dxy 34 0.877561 1 Gd dxz
39 0.373963 1 Gd dxy 40 0.373473 1 Gd dxz
45 0.095163 1 Gd dxy 46 0.095038 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.133240D+00
MO Center= -8.6D-01, -7.3D-11, -7.3D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.877561 1 Gd dxy 34 -0.878711 1 Gd dxz
39 0.373473 1 Gd dxy 40 -0.373963 1 Gd dxz
45 0.095038 1 Gd dxy 46 -0.095163 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.131730D+00
MO Center= -8.6D-01, -3.6D-11, -3.6D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.717253 1 Gd dxx 35 -0.358421 1 Gd dyy
37 -0.358421 1 Gd dzz 38 0.305351 1 Gd dxx
41 -0.152589 1 Gd dyy 43 -0.152589 1 Gd dzz
44 0.076584 1 Gd dxx 47 -0.038438 1 Gd dyy
49 -0.038438 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.642823D+00
MO Center= 1.7D+00, -1.6D-11, -1.6D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965930 2 Br dxx 145 -0.483101 2 Br dyy
147 -0.483101 2 Br dzz 148 0.084466 2 Br dxx
151 -0.042977 2 Br dyy 153 -0.042977 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.642335D+00
MO Center= 1.7D+00, 3.0D-10, 2.9D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.185112 2 Br dxy 144 1.181540 2 Br dxz
149 0.103817 2 Br dxy 150 0.103504 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.642335D+00
MO Center= 1.7D+00, -1.1D-12, -1.8D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.181540 2 Br dxy 144 -1.185112 2 Br dxz
149 0.103504 2 Br dxy 150 -0.103817 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.641472D+00
MO Center= 1.7D+00, -2.9D-12, -2.9D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673783 2 Br dyz 152 0.145989 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.641472D+00
MO Center= 1.7D+00, -3.2D-12, -3.2D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836891 2 Br dyy 147 -0.836891 2 Br dzz
151 0.072995 2 Br dyy 153 -0.072995 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-1.928116D+00
MO Center= -8.6D-01, 1.1D-08, 1.1D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.710228 1 Gd s 4 -0.568394 1 Gd s
8 -0.556981 1 Gd s 6 0.294835 1 Gd s
3 0.279637 1 Gd s 44 -0.164264 1 Gd dxx
47 -0.163138 1 Gd dyy 49 -0.163138 1 Gd dzz
7 -0.131338 1 Gd s 38 -0.091237 1 Gd dxx
Vector 25 Occ=1.000000D+00 E=-1.102354D+00
MO Center= -7.9D-01, -7.4D-10, -7.4D-10, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.822683 1 Gd px 14 0.447276 1 Gd px
23 0.365221 1 Gd px 17 0.238254 1 Gd px
11 0.131650 1 Gd px 82 -0.114428 1 Gd fxxx
85 -0.108086 1 Gd fxyy 87 -0.108086 1 Gd fxzz
120 0.080117 2 Br s 122 0.064417 2 Br s
Vector 26 Occ=1.000000D+00 E=-1.099691D+00
MO Center= -8.7D-01, -1.5D-08, -1.5D-08, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.581909 1 Gd py 22 0.578530 1 Gd pz
15 0.325876 1 Gd py 16 0.323984 1 Gd pz
24 0.252670 1 Gd py 25 0.251203 1 Gd pz
18 0.181798 1 Gd py 19 0.180742 1 Gd pz
12 0.095923 1 Gd py 13 0.095366 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.099691D+00
MO Center= -8.7D-01, 1.1D-10, 2.5D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.581909 1 Gd pz 21 0.578530 1 Gd py
16 -0.325876 1 Gd pz 15 0.323984 1 Gd py
25 -0.252670 1 Gd pz 24 0.251203 1 Gd py
19 -0.181798 1 Gd pz 18 0.180742 1 Gd py
13 -0.095923 1 Gd pz 12 0.095366 1 Gd py
Vector 28 Occ=1.000000D+00 E=-8.445741D-01
MO Center= 1.5D+00, 3.5D-10, 3.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.618488 2 Br s 122 0.463076 2 Br s
121 0.242607 2 Br s 20 -0.179786 1 Gd px
50 0.104175 1 Gd dxx 14 -0.096139 1 Gd px
123 0.092201 2 Br s 23 -0.071771 1 Gd px
8 -0.070153 1 Gd s 157 -0.057594 2 Br dyy
Vector 29 Occ=1.000000D+00 E=-4.556761D-01
MO Center= 1.4D+00, 8.3D-10, 8.3D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.412219 1 Gd dxx 130 -0.365367 2 Br px
133 -0.332907 2 Br px 8 -0.269541 1 Gd s
136 -0.159862 2 Br px 105 -0.126592 1 Gd gxxyy
107 -0.126592 1 Gd gxxzz 56 0.119218 1 Gd dxx
5 0.112832 1 Gd s 102 -0.112356 1 Gd gxxxx
Vector 30 Occ=1.000000D+00 E=-4.351434D-01
MO Center= 1.5D+00, 4.3D-10, 4.3D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.280914 2 Br py 132 0.278804 2 Br pz
51 0.255550 1 Gd dxy 52 0.253630 1 Gd dxz
134 0.235702 2 Br py 135 0.233931 2 Br pz
137 0.170431 2 Br py 138 0.169151 2 Br pz
108 -0.083539 1 Gd gxyyy 110 -0.083539 1 Gd gxyzz
Vector 31 Occ=1.000000D+00 E=-4.351434D-01
MO Center= 1.5D+00, 3.5D-10, 3.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.280914 2 Br pz 131 -0.278804 2 Br py
52 0.255550 1 Gd dxz 51 -0.253630 1 Gd dxy
135 0.235702 2 Br pz 134 -0.233931 2 Br py
138 0.170431 2 Br pz 137 -0.169151 2 Br py
109 -0.083539 1 Gd gxyyz 111 -0.083539 1 Gd gxzzz
Vector 32 Occ=0.000000D+00 E=-3.064844D-01
MO Center= -8.6D-01, 2.3D-10, 2.3D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.056050 1 Gd fyzz 69 1.036501 1 Gd fyyz
80 0.546262 1 Gd fyzz 79 0.536150 1 Gd fyyz
90 0.436291 1 Gd fyzz 89 0.428214 1 Gd fyyz
68 -0.352027 1 Gd fyyy 71 -0.345510 1 Gd fzzz
100 0.248944 1 Gd fyzz 99 0.244335 1 Gd fyyz
Vector 33 Occ=0.000000D+00 E=-3.064844D-01
MO Center= -8.6D-01, 3.0D-10, 3.0D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.056050 1 Gd fyyz 70 -1.036501 1 Gd fyzz
79 0.546262 1 Gd fyyz 80 -0.536150 1 Gd fyzz
89 0.436291 1 Gd fyyz 90 -0.428214 1 Gd fyzz
71 -0.352027 1 Gd fzzz 68 0.345510 1 Gd fyyy
99 0.248944 1 Gd fyyz 100 -0.244335 1 Gd fyzz
Vector 34 Occ=0.000000D+00 E=-3.039446D-01
MO Center= -8.7D-01, 1.8D-10, 1.8D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.411801 1 Gd fxyz 76 1.247072 1 Gd fxyz
86 0.996045 1 Gd fxyz 96 0.571334 1 Gd fxyz
54 -0.050540 1 Gd dyz 164 0.036989 2 Br dyz
180 -0.035041 2 Br fxyz 60 -0.031399 1 Gd dyz
Vector 35 Occ=0.000000D+00 E=-3.039440D-01
MO Center= -8.7D-01, -1.7D-10, -1.7D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.205900 1 Gd fxyy 67 -1.205900 1 Gd fxzz
75 0.623536 1 Gd fxyy 77 -0.623536 1 Gd fxzz
85 0.498022 1 Gd fxyy 87 -0.498022 1 Gd fxzz
95 0.285668 1 Gd fxyy 97 -0.285668 1 Gd fxzz
53 -0.025273 1 Gd dyy 55 0.025273 1 Gd dzz
Vector 36 Occ=0.000000D+00 E=-3.015476D-01
MO Center= -8.8D-01, 2.6D-08, 2.6D-08, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.892737 1 Gd fxyy 67 0.892737 1 Gd fxzz
62 -0.595393 1 Gd fxxx 75 0.459604 1 Gd fxyy
77 0.459604 1 Gd fxzz 85 0.378143 1 Gd fxyy
87 0.378143 1 Gd fxzz 72 -0.306253 1 Gd fxxx
8 -0.247780 1 Gd s 122 -0.245471 2 Br s
Vector 37 Occ=0.000000D+00 E=-3.012285D-01
MO Center= -8.8D-01, -1.0D-08, -1.0D-08, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.074167 1 Gd fxxy 64 1.070678 1 Gd fxxz
73 0.554582 1 Gd fxxy 74 0.552780 1 Gd fxxz
83 0.452518 1 Gd fxxy 84 0.451047 1 Gd fxxz
68 -0.268561 1 Gd fyyy 69 -0.267727 1 Gd fyyz
70 -0.268600 1 Gd fyzz 71 -0.267689 1 Gd fzzz
Vector 38 Occ=0.000000D+00 E=-3.012285D-01
MO Center= -8.8D-01, 3.6D-09, 3.6D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.070678 1 Gd fxxy 64 -1.074167 1 Gd fxxz
73 0.552780 1 Gd fxxy 74 -0.554582 1 Gd fxxz
83 0.451047 1 Gd fxxy 84 -0.452518 1 Gd fxxz
68 -0.267689 1 Gd fyyy 69 0.268600 1 Gd fyyz
70 -0.267727 1 Gd fyzz 71 0.268561 1 Gd fzzz
Vector 39 Occ=0.000000D+00 E=-2.845264D-01
MO Center= -1.1D+00, 1.3D-08, 1.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.658026 1 Gd s 9 -0.602197 1 Gd s
53 -0.492836 1 Gd dyy 55 -0.492836 1 Gd dzz
114 0.317001 1 Gd gyyzz 5 -0.238327 1 Gd s
65 0.235401 1 Gd fxyy 67 0.235401 1 Gd fxzz
26 0.215887 1 Gd px 56 0.175161 1 Gd dxx
Vector 40 Occ=0.000000D+00 E=-2.504187D-01
MO Center= -8.4D-01, -1.9D-10, -1.8D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.728160 1 Gd dyz 60 0.801038 1 Gd dyz
106 -0.498195 1 Gd gxxyz 113 -0.500625 1 Gd gyyyz
115 -0.500625 1 Gd gyzzz 36 -0.353677 1 Gd dyz
48 0.115162 1 Gd dyz 66 0.069799 1 Gd fxyz
164 0.053211 2 Br dyz 180 -0.038936 2 Br fxyz
Vector 41 Occ=0.000000D+00 E=-2.504185D-01
MO Center= -8.4D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.864082 1 Gd dyy 55 -0.864082 1 Gd dzz
59 0.400519 1 Gd dyy 61 -0.400519 1 Gd dzz
105 -0.249099 1 Gd gxxyy 107 0.249099 1 Gd gxxzz
112 -0.250314 1 Gd gyyyy 116 0.250314 1 Gd gzzzz
35 -0.176839 1 Gd dyy 37 0.176839 1 Gd dzz
Vector 42 Occ=0.000000D+00 E=-2.414859D-01
MO Center= -8.2D-01, 1.5D-08, 1.5D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.171658 1 Gd dxy 52 1.163792 1 Gd dxz
57 0.575789 1 Gd dxy 58 0.571923 1 Gd dxz
103 -0.337541 1 Gd gxxxy 108 -0.338295 1 Gd gxyyy
110 -0.338295 1 Gd gxyzz 104 -0.335275 1 Gd gxxxz
109 -0.336024 1 Gd gxyyz 111 -0.336024 1 Gd gxzzz
Vector 43 Occ=0.000000D+00 E=-2.414859D-01
MO Center= -8.2D-01, 4.6D-09, 4.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.171658 1 Gd dxz 51 1.163792 1 Gd dxy
58 -0.575789 1 Gd dxz 57 0.571923 1 Gd dxy
104 0.337541 1 Gd gxxxz 109 0.338295 1 Gd gxyyz
111 0.338295 1 Gd gxzzz 103 -0.335275 1 Gd gxxxy
108 -0.336024 1 Gd gxyyy 110 -0.336024 1 Gd gxyzz
Vector 44 Occ=0.000000D+00 E=-2.228339D-01
MO Center= -1.6D+00, 4.4D-09, 4.4D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.766294 1 Gd dxx 56 0.522225 1 Gd dxx
123 0.403465 2 Br s 29 -0.338461 1 Gd px
20 0.334652 1 Gd px 26 -0.269009 1 Gd px
136 0.264411 2 Br px 102 -0.203794 1 Gd gxxxx
53 -0.200455 1 Gd dyy 55 -0.200455 1 Gd dzz
Vector 45 Occ=0.000000D+00 E=-1.628996D-01
MO Center= -7.5D-01, -5.5D-08, -5.4D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.427253 1 Gd py 28 0.423690 1 Gd pz
30 0.394690 1 Gd py 31 0.391399 1 Gd pz
21 -0.230101 1 Gd py 22 -0.228182 1 Gd pz
51 0.225579 1 Gd dxy 52 0.223698 1 Gd dxz
24 -0.114777 1 Gd py 25 -0.113820 1 Gd pz
Vector 46 Occ=0.000000D+00 E=-1.628996D-01
MO Center= -7.5D-01, -4.3D-09, -4.7D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.427253 1 Gd pz 27 0.423690 1 Gd py
31 -0.394690 1 Gd pz 30 0.391399 1 Gd py
22 0.230101 1 Gd pz 21 -0.228182 1 Gd py
52 -0.225579 1 Gd dxz 51 0.223698 1 Gd dxy
25 0.114777 1 Gd pz 24 -0.113820 1 Gd py
Vector 47 Occ=0.000000D+00 E=-1.156990D-01
MO Center= 1.3D+00, -1.1D-09, -1.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.981772 1 Gd s 9 -0.869929 1 Gd s
29 0.777493 1 Gd px 122 -0.669704 2 Br s
50 0.616135 1 Gd dxx 56 0.550270 1 Gd dxx
26 0.341772 1 Gd px 139 0.296638 2 Br px
120 -0.224474 2 Br s 102 -0.164301 1 Gd gxxxx
Vector 48 Occ=0.000000D+00 E=-7.883458D-02
MO Center= -2.3D+00, 9.3D-08, 9.3D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.035078 1 Gd s 10 -2.584434 1 Gd s
53 -1.739177 1 Gd dyy 55 -1.739177 1 Gd dzz
59 -1.573715 1 Gd dyy 61 -1.573715 1 Gd dzz
50 -1.483630 1 Gd dxx 56 -1.431665 1 Gd dxx
114 0.905604 1 Gd gyyzz 105 0.827055 1 Gd gxxyy
Vector 49 Occ=0.000000D+00 E=-5.744216D-02
MO Center= 2.1D+00, -2.0D-08, -2.0D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.054813 2 Br py 141 1.047199 2 Br pz
137 -0.417086 2 Br py 138 -0.414075 2 Br pz
131 -0.394513 2 Br py 132 -0.391665 2 Br pz
27 -0.278781 1 Gd py 28 -0.276769 1 Gd pz
30 -0.233479 1 Gd py 31 -0.231793 1 Gd pz
Vector 50 Occ=0.000000D+00 E=-5.744216D-02
MO Center= 2.1D+00, 1.1D-09, 8.8D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.054813 2 Br pz 140 1.047199 2 Br py
138 0.417086 2 Br pz 137 -0.414075 2 Br py
132 0.394513 2 Br pz 131 -0.391665 2 Br py
28 0.278781 1 Gd pz 27 -0.276769 1 Gd py
31 0.233479 1 Gd pz 30 -0.231793 1 Gd py
Vector 51 Occ=0.000000D+00 E=-4.161370D-02
MO Center= 1.4D+00, -9.6D-09, -9.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.294287 2 Br s 29 -1.597764 1 Gd px
10 -1.506373 1 Gd s 139 0.827665 2 Br px
9 0.776192 1 Gd s 160 -0.638817 2 Br dxx
130 -0.568079 2 Br px 26 0.453762 1 Gd px
163 -0.429397 2 Br dyy 165 -0.429397 2 Br dzz
Vector 52 Occ=0.000000D+00 E=-2.759109D-02
MO Center= 1.3D+00, -3.0D-08, -3.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.395424 2 Br s 10 -3.329688 1 Gd s
139 -2.426856 2 Br px 29 -2.333960 1 Gd px
9 -2.271907 1 Gd s 160 -1.204233 2 Br dxx
122 -1.081349 2 Br s 163 -0.995581 2 Br dyy
165 -0.995581 2 Br dzz 56 0.751570 1 Gd dxx
Vector 53 Occ=0.000000D+00 E=-1.525632D-02
MO Center= -1.4D+00, -1.6D-08, -1.6D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.329123 1 Gd py 31 1.319277 1 Gd pz
27 -1.150555 1 Gd py 28 -1.142032 1 Gd pz
140 -0.587940 2 Br py 141 -0.583584 2 Br pz
83 0.248325 1 Gd fxxy 84 0.246485 1 Gd fxxz
51 0.243010 1 Gd dxy 88 0.243025 1 Gd fyyy
Vector 54 Occ=0.000000D+00 E=-1.525632D-02
MO Center= -1.4D+00, 3.2D-10, -1.3D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.329123 1 Gd pz 30 1.319277 1 Gd py
28 1.150555 1 Gd pz 27 -1.142032 1 Gd py
141 0.587940 2 Br pz 140 -0.583584 2 Br py
84 -0.248325 1 Gd fxxz 83 0.246485 1 Gd fxxy
52 -0.243010 1 Gd dxz 89 -0.243025 1 Gd fyyz
Vector 55 Occ=0.000000D+00 E= 1.663473D-03
MO Center= 1.5D+00, -2.4D-10, -2.4D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.777074 2 Br dyy 165 -0.777074 2 Br dzz
53 -0.486968 1 Gd dyy 55 0.486968 1 Gd dzz
105 0.202841 1 Gd gxxyy 107 -0.202841 1 Gd gxxzz
112 0.183190 1 Gd gyyyy 116 -0.183190 1 Gd gzzzz
151 0.107399 2 Br dyy 153 -0.107399 2 Br dzz
Vector 56 Occ=0.000000D+00 E= 1.663481D-03
MO Center= 1.5D+00, -2.4D-10, -2.4D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.554148 2 Br dyz 54 -0.973938 1 Gd dyz
106 0.405683 1 Gd gxxyz 113 0.366381 1 Gd gyyyz
115 0.366381 1 Gd gyzzz 152 0.214799 2 Br dyz
66 -0.194207 1 Gd fxyz 96 0.187456 1 Gd fxyz
146 -0.184511 2 Br dyz 180 -0.172504 2 Br fxyz
Vector 57 Occ=0.000000D+00 E= 2.051622D-02
MO Center= -1.8D-01, 1.2D-08, 1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.685863 1 Gd s 26 -2.853249 1 Gd px
50 -1.885819 1 Gd dxx 56 -1.723483 1 Gd dxx
136 -1.686258 2 Br px 122 1.566974 2 Br s
59 -1.267693 1 Gd dyy 61 -1.267693 1 Gd dzz
29 1.254429 1 Gd px 53 -1.130273 1 Gd dyy
Vector 58 Occ=0.000000D+00 E= 8.669944D-02
MO Center= 1.3D+00, -3.7D-07, -3.7D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.475552 2 Br dxy 162 1.465077 2 Br dxz
51 0.989781 1 Gd dxy 52 0.982754 1 Gd dxz
27 0.915219 1 Gd py 28 0.908722 1 Gd pz
103 -0.348394 1 Gd gxxxy 104 -0.345920 1 Gd gxxxz
57 0.343993 1 Gd dxy 58 0.341551 1 Gd dxz
Vector 59 Occ=0.000000D+00 E= 8.669944D-02
MO Center= 1.3D+00, 1.3D-09, -1.6D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -1.475552 2 Br dxz 161 1.465077 2 Br dxy
52 -0.989781 1 Gd dxz 51 0.982754 1 Gd dxy
28 -0.915219 1 Gd pz 27 0.908722 1 Gd py
104 0.348394 1 Gd gxxxz 103 -0.345920 1 Gd gxxxy
58 -0.343993 1 Gd dxz 57 0.341551 1 Gd dxy
Vector 60 Occ=0.000000D+00 E= 9.059586D-02
MO Center= -1.2D+00, 3.3D-07, 3.3D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 35.635185 1 Gd s 53 -11.001964 1 Gd dyy
55 -11.001964 1 Gd dzz 50 -10.482357 1 Gd dxx
59 -8.932348 1 Gd dyy 61 -8.932348 1 Gd dzz
56 -8.669999 1 Gd dxx 8 7.356880 1 Gd s
114 5.925563 1 Gd gyyzz 105 5.734346 1 Gd gxxyy
Vector 61 Occ=0.000000D+00 E= 1.262290D-01
MO Center= 2.5D+00, -5.0D-11, -7.6D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.031848 2 Br s 26 -4.900582 1 Gd px
9 -4.662770 1 Gd s 139 -2.951791 2 Br px
56 -2.622453 1 Gd dxx 160 2.085469 2 Br dxx
136 -1.756327 2 Br px 10 -1.548460 1 Gd s
130 1.137285 2 Br px 176 -0.956386 2 Br fxxx
Vector 62 Occ=0.000000D+00 E= 1.524913D-01
MO Center= -8.5D-01, 3.0D-09, 3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.076573 1 Gd dyz 60 -2.073214 1 Gd dyz
113 -1.638182 1 Gd gyyyz 115 -1.638182 1 Gd gyzzz
106 -1.618536 1 Gd gxxyz 164 0.486044 2 Br dyz
48 -0.478021 1 Gd dyz 36 -0.372189 1 Gd dyz
96 0.189013 1 Gd fxyz 42 0.136014 1 Gd dyz
Vector 63 Occ=0.000000D+00 E= 1.524917D-01
MO Center= -8.5D-01, 3.0D-09, 3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.038288 1 Gd dyy 55 -2.038288 1 Gd dzz
59 -1.036607 1 Gd dyy 61 1.036607 1 Gd dzz
112 -0.819092 1 Gd gyyyy 116 0.819092 1 Gd gzzzz
105 -0.809269 1 Gd gxxyy 107 0.809269 1 Gd gxxzz
163 0.243021 2 Br dyy 165 -0.243021 2 Br dzz
Vector 64 Occ=0.000000D+00 E= 1.668473D-01
MO Center= 1.4D+00, -6.7D-08, -6.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.624772 2 Br py 138 2.599563 2 Br pz
131 2.021783 2 Br py 132 2.002366 2 Br pz
177 -1.555179 2 Br fxxy 178 -1.540243 2 Br fxxz
182 -1.381753 2 Br fyyy 184 -1.381753 2 Br fyzz
183 -1.368483 2 Br fyyz 185 -1.368483 2 Br fzzz
Vector 65 Occ=0.000000D+00 E= 1.668473D-01
MO Center= 1.4D+00, 8.2D-11, 3.8D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.624772 2 Br pz 137 2.599563 2 Br py
132 -2.021783 2 Br pz 131 2.002366 2 Br py
178 1.555179 2 Br fxxz 177 -1.540243 2 Br fxxy
183 1.381753 2 Br fyyz 185 1.381753 2 Br fzzz
182 -1.368483 2 Br fyyy 184 -1.368483 2 Br fyzz
Vector 66 Occ=0.000000D+00 E= 1.732994D-01
MO Center= 1.1D+00, 3.0D-08, 2.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.090410 2 Br s 163 -3.649115 2 Br dyy
165 -3.649115 2 Br dzz 160 -3.575706 2 Br dxx
10 -3.019399 1 Gd s 29 -1.921294 1 Gd px
139 -1.894519 2 Br px 9 -1.643157 1 Gd s
56 1.636385 1 Gd dxx 154 -1.438484 2 Br dxx
Vector 67 Occ=0.000000D+00 E= 1.883556D-01
MO Center= -6.4D-01, 6.3D-08, 6.2D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.132136 1 Gd dxy 57 -2.126739 1 Gd dxy
52 2.115700 1 Gd dxz 58 -2.110344 1 Gd dxz
137 1.850785 2 Br py 138 1.836517 2 Br pz
161 -0.924468 2 Br dxy 162 -0.917342 2 Br dxz
103 -0.864510 1 Gd gxxxy 104 -0.857846 1 Gd gxxxz
Vector 68 Occ=0.000000D+00 E= 1.883556D-01
MO Center= -6.4D-01, -4.7D-09, -3.5D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.132136 1 Gd dxz 58 2.126739 1 Gd dxz
51 2.115700 1 Gd dxy 57 -2.110344 1 Gd dxy
138 -1.850785 2 Br pz 137 1.836517 2 Br py
162 0.924468 2 Br dxz 161 -0.917342 2 Br dxy
104 0.864510 1 Gd gxxxz 103 -0.857846 1 Gd gxxxy
Vector 69 Occ=0.000000D+00 E= 2.176333D-01
MO Center= -4.2D-01, 5.1D-09, 5.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.871539 1 Gd s 123 -5.491411 2 Br s
50 -4.136657 1 Gd dxx 59 -2.758034 1 Gd dyy
61 -2.758034 1 Gd dzz 160 2.066400 2 Br dxx
53 -1.793556 1 Gd dyy 55 -1.793556 1 Gd dzz
29 1.630474 1 Gd px 8 1.574791 1 Gd s
Vector 70 Occ=0.000000D+00 E= 3.088131D-01
MO Center= 2.2D-02, -4.6D-08, -4.7D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.414564 2 Br px 26 11.550555 1 Gd px
56 9.210667 1 Gd dxx 122 -7.962646 2 Br s
160 -6.215049 2 Br dxx 53 4.651180 1 Gd dyy
55 4.651180 1 Gd dzz 50 4.102655 1 Gd dxx
9 -3.355029 1 Gd s 179 -3.076231 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 3.888441D-01
MO Center= 7.8D-01, 4.8D-08, 4.8D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.114176 1 Gd py 22 2.099833 1 Gd pz
161 -1.652651 2 Br dxy 162 -1.641438 2 Br dxz
93 -1.560291 1 Gd fxxy 94 -1.549705 1 Gd fxxz
24 1.337896 1 Gd py 25 1.328819 1 Gd pz
88 -1.214530 1 Gd fyyy 90 -1.214531 1 Gd fyzz
Vector 72 Occ=0.000000D+00 E= 3.888441D-01
MO Center= 7.8D-01, -9.1D-11, 2.5D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.114176 1 Gd pz 21 2.099833 1 Gd py
162 1.652651 2 Br dxz 161 -1.641438 2 Br dxy
94 1.560291 1 Gd fxxz 93 -1.549705 1 Gd fxxy
25 -1.337896 1 Gd pz 24 1.328819 1 Gd py
89 1.214531 1 Gd fyyz 91 1.214530 1 Gd fzzz
Vector 73 Occ=0.000000D+00 E= 4.072718D-01
MO Center= 9.5D-01, -7.3D-09, -7.3D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.759702 1 Gd s 136 6.685824 2 Br px
26 5.055525 1 Gd px 123 -4.693870 2 Br s
59 -4.516665 1 Gd dyy 61 -4.516665 1 Gd dzz
160 -4.156346 2 Br dxx 8 -3.451162 1 Gd s
20 -2.112478 1 Gd px 122 -1.921987 2 Br s
Vector 74 Occ=0.000000D+00 E= 4.106173D-01
MO Center= 1.6D+00, -1.1D-10, -1.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.083303 2 Br dyy 159 -1.083303 2 Br dzz
163 -0.965549 2 Br dyy 165 0.965549 2 Br dzz
179 -0.419097 2 Br fxyy 181 0.419097 2 Br fxzz
95 0.345393 1 Gd fxyy 97 -0.345393 1 Gd fxzz
59 0.171096 1 Gd dyy 61 -0.171096 1 Gd dzz
Vector 75 Occ=0.000000D+00 E= 4.106173D-01
MO Center= 1.6D+00, -1.1D-10, -1.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.166605 2 Br dyz 164 -1.931098 2 Br dyz
180 -0.838198 2 Br fxyz 96 0.690792 1 Gd fxyz
60 0.342191 1 Gd dyz 146 -0.323148 2 Br dyz
66 -0.181163 1 Gd fxyz 152 0.135179 2 Br dyz
86 -0.108768 1 Gd fxyz 106 0.103875 1 Gd gxxyz
Vector 76 Occ=0.000000D+00 E= 4.445243D-01
MO Center= 2.5D-01, -5.2D-10, -5.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.834005 1 Gd fxyz 180 -2.102687 2 Br fxyz
66 -0.803025 1 Gd fxyz 158 -0.641827 2 Br dyz
86 -0.416646 1 Gd fxyz 170 0.267665 2 Br fxyz
164 0.264908 2 Br dyz 76 -0.236702 1 Gd fxyz
146 0.135402 2 Br dyz 60 -0.123514 1 Gd dyz
Vector 77 Occ=0.000000D+00 E= 4.445244D-01
MO Center= 2.5D-01, -4.9D-10, -4.9D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.417002 1 Gd fxyy 97 -1.417002 1 Gd fxzz
179 -1.051345 2 Br fxyy 181 1.051345 2 Br fxzz
65 -0.401513 1 Gd fxyy 67 0.401513 1 Gd fxzz
157 -0.320912 2 Br dyy 159 0.320912 2 Br dzz
85 -0.208323 1 Gd fxyy 87 0.208323 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 4.637426D-01
MO Center= -9.2D-01, 9.2D-08, 9.2D-08, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 22.398712 1 Gd s 56 -9.037429 1 Gd dxx
59 -7.553026 1 Gd dyy 61 -7.553026 1 Gd dzz
53 -4.448482 1 Gd dyy 55 -4.448482 1 Gd dzz
50 -4.246638 1 Gd dxx 136 -3.384456 2 Br px
20 3.105667 1 Gd px 160 2.478516 2 Br dxx
Vector 79 Occ=0.000000D+00 E= 4.710521D-01
MO Center= -9.6D-02, -1.2D-07, -1.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.450574 1 Gd py 22 3.427060 1 Gd pz
24 2.237072 1 Gd py 25 2.221828 1 Gd pz
98 -2.042527 1 Gd fyyy 100 -2.042492 1 Gd fyzz
83 -2.023975 1 Gd fxxy 99 -2.028573 1 Gd fyyz
101 -2.028608 1 Gd fzzz 84 -2.010182 1 Gd fxxz
Vector 80 Occ=0.000000D+00 E= 4.710521D-01
MO Center= -9.6D-02, 1.5D-10, -6.3D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -3.450574 1 Gd pz 21 3.427060 1 Gd py
25 -2.237072 1 Gd pz 24 2.221828 1 Gd py
99 2.042492 1 Gd fyyz 101 2.042527 1 Gd fzzz
84 2.023975 1 Gd fxxz 98 -2.028608 1 Gd fyyy
100 -2.028573 1 Gd fyzz 83 -2.010182 1 Gd fxxy
Vector 81 Occ=0.000000D+00 E= 4.815016D-01
MO Center= -6.1D-01, 3.6D-10, 3.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.631172 1 Gd fyyz 100 1.629217 1 Gd fyzz
183 0.560976 2 Br fyyz 184 0.560304 2 Br fyzz
98 -0.543032 1 Gd fyyy 101 -0.543683 1 Gd fzzz
69 -0.422779 1 Gd fyyz 70 -0.422272 1 Gd fyzz
89 -0.235606 1 Gd fyyz 90 -0.235324 1 Gd fyzz
Vector 82 Occ=0.000000D+00 E= 4.815016D-01
MO Center= -6.1D-01, 3.6D-10, 3.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.629217 1 Gd fyyz 100 -1.631172 1 Gd fyzz
183 0.560304 2 Br fyyz 184 -0.560976 2 Br fyzz
98 0.543683 1 Gd fyyy 101 -0.543032 1 Gd fzzz
69 -0.422272 1 Gd fyyz 70 0.422779 1 Gd fyzz
89 -0.235324 1 Gd fyyz 90 0.235606 1 Gd fyzz
Vector 83 Occ=0.000000D+00 E= 5.586567D-01
MO Center= 6.4D-01, -1.1D-11, 1.8D-11, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.816555 1 Gd s 20 4.108764 1 Gd px
26 3.941423 1 Gd px 123 -3.762119 2 Br s
95 -3.097581 1 Gd fxyy 97 -3.097581 1 Gd fxzz
23 2.824034 1 Gd px 130 -2.516167 2 Br px
82 -2.447729 1 Gd fxxx 85 -2.341457 1 Gd fxyy
Vector 84 Occ=0.000000D+00 E= 5.897195D-01
MO Center= 1.4D+00, -2.5D-12, -2.0D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.265253 2 Br fyyz 184 0.957068 2 Br fyzz
99 -0.765347 1 Gd fyyz 185 -0.755111 2 Br fzzz
100 -0.323359 1 Gd fyzz 182 -0.319034 2 Br fyyy
173 -0.261647 2 Br fyyz 101 0.255209 1 Gd fzzz
109 0.205252 1 Gd gxyyz 69 0.190436 1 Gd fyyz
Vector 85 Occ=0.000000D+00 E= 5.897195D-01
MO Center= 1.4D+00, -1.5D-12, -1.9D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.265253 2 Br fyzz 183 -0.957067 2 Br fyyz
100 -0.765347 1 Gd fyzz 182 -0.755111 2 Br fyyy
99 0.323358 1 Gd fyyz 185 0.319034 2 Br fzzz
174 -0.261647 2 Br fyzz 98 0.255209 1 Gd fyyy
110 0.205252 1 Gd gxyzz 70 0.190436 1 Gd fyzz
Vector 86 Occ=0.000000D+00 E= 5.900318D-01
MO Center= 5.8D-01, 1.3D-08, 1.3D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.413218 2 Br fxxy 178 1.401727 2 Br fxxz
131 -0.959118 2 Br py 132 -0.951320 2 Br pz
155 0.816267 2 Br dxy 156 0.809631 2 Br dxz
98 -0.743011 1 Gd fyyy 100 -0.743069 1 Gd fyzz
99 -0.737028 1 Gd fyyz 101 -0.736970 1 Gd fzzz
Vector 87 Occ=0.000000D+00 E= 5.900318D-01
MO Center= 5.8D-01, -2.0D-10, 8.0D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.413218 2 Br fxxz 177 1.401727 2 Br fxxy
132 0.959118 2 Br pz 131 -0.951320 2 Br py
156 -0.816267 2 Br dxz 155 0.809630 2 Br dxy
99 0.743070 1 Gd fyyz 101 0.743011 1 Gd fzzz
98 -0.736970 1 Gd fyyy 100 -0.737028 1 Gd fyzz
Vector 88 Occ=0.000000D+00 E= 7.015292D-01
MO Center= 6.4D-01, 7.8D-11, 7.8D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.648998 2 Br fxyz 96 2.919854 1 Gd fxyz
66 -0.643589 1 Gd fxyz 106 -0.536628 1 Gd gxxyz
164 -0.491168 2 Br dyz 60 0.482222 1 Gd dyz
170 -0.307587 2 Br fxyz 86 -0.261337 1 Gd fxyz
54 -0.211548 1 Gd dyz 158 0.207867 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 7.015293D-01
MO Center= 6.4D-01, 7.5D-11, 7.5D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.824499 2 Br fxyy 181 -1.824499 2 Br fxzz
95 1.459927 1 Gd fxyy 97 -1.459927 1 Gd fxzz
65 -0.321795 1 Gd fxyy 67 0.321795 1 Gd fxzz
105 -0.268321 1 Gd gxxyy 107 0.268321 1 Gd gxxzz
163 -0.245584 2 Br dyy 165 0.245584 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 7.818513D-01
MO Center= 8.8D-01, 4.2D-06, 4.2D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.439371 2 Br s 122 6.695322 2 Br s
163 -4.006134 2 Br dyy 165 -4.006134 2 Br dzz
160 -3.878930 2 Br dxx 154 -3.485019 2 Br dxx
121 -3.356454 2 Br s 130 -2.988180 2 Br px
56 2.899209 1 Gd dxx 26 2.464343 1 Gd px
Vector 91 Occ=0.000000D+00 E= 7.821769D-01
MO Center= 1.7D+00, -4.3D-06, -4.2D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.346744 2 Br py 132 7.158545 2 Br pz
182 -3.987649 2 Br fyyy 184 -3.987649 2 Br fyzz
183 -3.885499 2 Br fyyz 185 -3.885499 2 Br fzzz
128 3.858788 2 Br py 129 3.759939 2 Br pz
137 3.659150 2 Br py 138 3.565415 2 Br pz
Vector 92 Occ=0.000000D+00 E= 7.821769D-01
MO Center= 1.7D+00, 5.0D-08, -5.1D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.346744 2 Br pz 131 7.158545 2 Br py
183 3.987649 2 Br fyyz 185 3.987649 2 Br fzzz
182 -3.885499 2 Br fyyy 184 -3.885499 2 Br fyzz
129 -3.858788 2 Br pz 128 3.759939 2 Br py
138 -3.659150 2 Br pz 137 3.565415 2 Br py
Vector 93 Occ=0.000000D+00 E= 8.309918D-01
MO Center= 1.2D+00, -5.5D-09, -5.6D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.527740 2 Br s 130 -7.146508 2 Br px
136 -6.461345 2 Br px 123 5.278728 2 Br s
176 4.414818 2 Br fxxx 26 -4.161747 1 Gd px
127 -3.722265 2 Br px 56 -3.367712 1 Gd dxx
179 3.350804 2 Br fxyy 181 3.350804 2 Br fxzz
Vector 94 Occ=0.000000D+00 E= 9.083036D-01
MO Center= 1.2D+00, 4.6D-10, 8.6D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.008552 2 Br px 160 -6.987167 2 Br dxx
26 6.363382 1 Gd px 179 -6.118895 2 Br fxyy
181 -6.118895 2 Br fxzz 130 5.569070 2 Br px
56 4.329915 1 Gd dxx 50 3.895180 1 Gd dxx
53 3.733797 1 Gd dyy 55 3.733797 1 Gd dzz
Vector 95 Occ=0.000000D+00 E= 9.135282D-01
MO Center= 3.7D-01, 1.1D-08, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.478708 2 Br fxxy 178 -2.460136 2 Br fxxz
93 2.306160 1 Gd fxxy 94 2.288881 1 Gd fxxz
57 1.429086 1 Gd dxy 58 1.418379 1 Gd dxz
161 1.419523 2 Br dxy 162 1.408887 2 Br dxz
131 0.849310 2 Br py 132 0.842947 2 Br pz
Vector 96 Occ=0.000000D+00 E= 9.135282D-01
MO Center= 3.7D-01, 1.4D-10, 9.1D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.478708 2 Br fxxz 177 -2.460136 2 Br fxxy
94 -2.306160 1 Gd fxxz 93 2.288881 1 Gd fxxy
58 -1.429086 1 Gd dxz 57 1.418379 1 Gd dxy
162 -1.419523 2 Br dxz 161 1.408887 2 Br dxy
132 -0.849310 2 Br pz 131 0.842947 2 Br py
Vector 97 Occ=0.000000D+00 E= 1.071494D+00
MO Center= 4.8D-01, 1.1D-08, 1.1D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.418469 2 Br px 8 6.859746 1 Gd s
26 -5.569314 1 Gd px 53 -5.470640 1 Gd dyy
55 -5.470640 1 Gd dzz 123 4.837918 2 Br s
56 -4.548302 1 Gd dxx 50 -4.507940 1 Gd dxx
92 -4.475516 1 Gd fxxx 160 3.862109 2 Br dxx
Vector 98 Occ=0.000000D+00 E= 1.442573D+00
MO Center= -1.6D-01, 5.7D-08, 5.7D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.788362 1 Gd s 50 -7.122077 1 Gd dxx
9 -6.683949 1 Gd s 114 5.823581 1 Gd gyyzz
53 -5.246842 1 Gd dyy 55 -5.246842 1 Gd dzz
105 4.871910 1 Gd gxxyy 107 4.871910 1 Gd gxxzz
102 4.762524 1 Gd gxxxx 20 3.245837 1 Gd px
Vector 99 Occ=0.000000D+00 E= 1.469807D+00
MO Center= -8.6D-01, 3.1D-10, 3.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 100 Occ=0.000000D+00 E= 1.469808D+00
MO Center= -8.6D-01, 3.1D-10, 3.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.437305 1 Gd gyyzz 112 -0.739380 1 Gd gyyyy
116 -0.739380 1 Gd gzzzz 7 0.065016 1 Gd s
Vector 101 Occ=0.000000D+00 E= 1.472933D+00
MO Center= -8.2D-01, -1.5D-09, -1.5D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.430021 1 Gd gxyyz 110 -4.387879 1 Gd gxyzz
111 -1.476662 1 Gd gxzzz 108 1.462615 1 Gd gxyyy
173 -0.210743 2 Br fyyz 174 0.208738 2 Br fyzz
175 0.070249 2 Br fzzz 172 -0.069581 2 Br fyyy
Vector 102 Occ=0.000000D+00 E= 1.472933D+00
MO Center= -8.2D-01, -1.5D-09, -1.5D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.430021 1 Gd gxyzz 109 4.387879 1 Gd gxyyz
108 -1.476662 1 Gd gxyyy 111 -1.462615 1 Gd gxzzz
174 -0.210743 2 Br fyzz 173 -0.208738 2 Br fyyz
172 0.070249 2 Br fyyy 175 0.069581 2 Br fzzz
Vector 103 Occ=0.000000D+00 E= 1.511177D+00
MO Center= -5.6D-01, -4.7D-10, -4.6D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.235387 1 Gd gxxyy 107 -3.235387 1 Gd gxxzz
112 -0.543810 1 Gd gyyyy 116 0.543810 1 Gd gzzzz
179 0.296733 2 Br fxyy 181 -0.296733 2 Br fxzz
151 -0.287641 2 Br dyy 153 0.287641 2 Br dzz
169 0.272078 2 Br fxyy 171 -0.272078 2 Br fxzz
Vector 104 Occ=0.000000D+00 E= 1.511177D+00
MO Center= -5.6D-01, -4.3D-10, -4.3D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.470752 1 Gd gxxyz 113 -1.087641 1 Gd gyyyz
115 -1.087641 1 Gd gyzzz 180 0.593465 2 Br fxyz
152 -0.575282 2 Br dyz 170 0.544157 2 Br fxyz
158 0.456680 2 Br dyz 164 -0.294739 2 Br dyz
96 0.249480 1 Gd fxyz 146 0.185100 2 Br dyz
Vector 105 Occ=0.000000D+00 E= 1.531332D+00
MO Center= -7.9D-01, 3.3D-06, 3.3D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.298722 1 Gd s 9 -10.424068 1 Gd s
105 8.716273 1 Gd gxxyy 107 8.716273 1 Gd gxxzz
53 -7.586075 1 Gd dyy 55 -7.586075 1 Gd dzz
114 7.308406 1 Gd gyyzz 122 6.388678 2 Br s
50 -5.974137 1 Gd dxx 59 3.661850 1 Gd dyy
Vector 106 Occ=0.000000D+00 E= 1.531453D+00
MO Center= -1.6D-01, -3.3D-06, -3.2D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.868985 1 Gd gxxxy 104 2.843526 1 Gd gxxxz
131 2.341348 2 Br py 132 2.320571 2 Br pz
177 -2.108453 2 Br fxxy 178 -2.089743 2 Br fxxz
21 1.813316 1 Gd py 24 1.814571 1 Gd py
22 1.797225 1 Gd pz 25 1.798468 1 Gd pz
Vector 107 Occ=0.000000D+00 E= 1.531453D+00
MO Center= -1.6D-01, 2.7D-08, -2.8D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.868985 1 Gd gxxxz 103 2.843526 1 Gd gxxxy
132 -2.341348 2 Br pz 131 2.320571 2 Br py
178 2.108453 2 Br fxxz 177 -2.089743 2 Br fxxy
22 -1.813316 1 Gd pz 25 -1.814571 1 Gd pz
21 1.797225 1 Gd py 24 1.798468 1 Gd py
Vector 108 Occ=0.000000D+00 E= 1.643157D+00
MO Center= -3.5D-01, 1.0D-07, 1.0D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.370042 1 Gd px 122 10.052761 2 Br s
20 8.648409 1 Gd px 85 -6.609118 1 Gd fxyy
87 -6.609118 1 Gd fxzz 82 -6.541211 1 Gd fxxx
92 -5.629733 1 Gd fxxx 95 -5.237133 1 Gd fxyy
97 -5.237133 1 Gd fxzz 17 -4.874050 1 Gd px
Vector 109 Occ=0.000000D+00 E= 1.678283D+00
MO Center= -8.4D-01, -1.6D-07, -1.6D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.446469 1 Gd py 25 9.414941 1 Gd pz
21 7.802075 1 Gd py 22 7.776035 1 Gd pz
83 -5.842423 1 Gd fxxy 84 -5.822924 1 Gd fxxz
88 -5.759249 1 Gd fyyy 89 -5.740031 1 Gd fyyz
90 -5.759253 1 Gd fyzz 91 -5.740027 1 Gd fzzz
Vector 110 Occ=0.000000D+00 E= 1.678283D+00
MO Center= -8.4D-01, 1.5D-09, 9.8D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.414941 1 Gd py 25 -9.446469 1 Gd pz
21 7.776035 1 Gd py 22 -7.802075 1 Gd pz
83 -5.822924 1 Gd fxxy 84 5.842423 1 Gd fxxz
88 -5.740027 1 Gd fyyy 89 5.759253 1 Gd fyyz
90 -5.740031 1 Gd fyzz 91 5.759249 1 Gd fzzz
Vector 111 Occ=0.000000D+00 E= 1.723824D+00
MO Center= 6.5D-01, 1.8D-09, 1.8D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.521475 2 Br dxy 156 -1.516862 2 Br dxz
149 1.504281 2 Br dxy 150 1.499721 2 Br dxz
45 -1.156007 1 Gd dxy 46 -1.152503 1 Gd dxz
51 0.615457 1 Gd dxy 52 0.613591 1 Gd dxz
167 -0.558906 2 Br fxxy 168 -0.557212 2 Br fxxz
Vector 112 Occ=0.000000D+00 E= 1.723824D+00
MO Center= 6.5D-01, 1.5D-10, 1.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.516862 2 Br dxy 156 1.521475 2 Br dxz
149 1.499721 2 Br dxy 150 -1.504281 2 Br dxz
45 -1.152503 1 Gd dxy 46 1.156007 1 Gd dxz
51 0.613591 1 Gd dxy 52 -0.615457 1 Gd dxz
167 -0.557212 2 Br fxxy 168 0.558906 2 Br fxxz
Vector 113 Occ=0.000000D+00 E= 1.736767D+00
MO Center= 1.0D+00, -3.9D-10, -3.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.370531 2 Br dyz 158 -2.320807 2 Br dyz
106 1.785230 1 Gd gxxyz 48 1.431722 1 Gd dyz
54 -1.359406 1 Gd dyz 164 0.882167 2 Br dyz
146 -0.693264 2 Br dyz 42 -0.342430 1 Gd dyz
60 0.325517 1 Gd dyz 36 -0.308760 1 Gd dyz
Vector 114 Occ=0.000000D+00 E= 1.736767D+00
MO Center= 1.0D+00, -2.9D-10, -2.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.185266 2 Br dyy 153 -1.185266 2 Br dzz
157 -1.160404 2 Br dyy 159 1.160404 2 Br dzz
105 0.892626 1 Gd gxxyy 107 -0.892626 1 Gd gxxzz
47 0.715866 1 Gd dyy 49 -0.715866 1 Gd dzz
53 -0.679722 1 Gd dyy 55 0.679722 1 Gd dzz
Vector 115 Occ=0.000000D+00 E= 1.785307D+00
MO Center= 1.7D+00, 6.8D-10, 6.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.432678 2 Br fyyz 183 -2.309069 2 Br fyyz
175 -1.144236 2 Br fzzz 185 0.769681 2 Br fzzz
109 0.733908 1 Gd gxyyz 111 -0.244632 1 Gd gxzzz
89 0.112190 1 Gd fyyz 69 -0.050982 1 Gd fyyz
91 -0.037397 1 Gd fzzz 174 -0.037548 2 Br fyzz
Vector 116 Occ=0.000000D+00 E= 1.785307D+00
MO Center= 1.7D+00, 6.6D-10, 6.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.432678 2 Br fyzz 184 -2.309069 2 Br fyzz
172 -1.144236 2 Br fyyy 182 0.769681 2 Br fyyy
110 0.733908 1 Gd gxyzz 108 -0.244632 1 Gd gxyyy
90 0.112190 1 Gd fyzz 70 -0.050982 1 Gd fyzz
88 -0.037397 1 Gd fyyy 173 0.037548 2 Br fyyz
Vector 117 Occ=0.000000D+00 E= 1.795651D+00
MO Center= -1.8D-01, -2.6D-09, -2.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.992217 1 Gd dyz 106 -1.599450 1 Gd gxxyz
170 -1.411370 2 Br fxyz 158 1.290165 2 Br dyz
152 -1.244606 2 Br dyz 113 -1.235691 1 Gd gyyyz
115 -1.235691 1 Gd gyzzz 180 0.957090 2 Br fxyz
60 0.772401 1 Gd dyz 164 -0.657687 2 Br dyz
Vector 118 Occ=0.000000D+00 E= 1.795651D+00
MO Center= -1.8D-01, -2.5D-09, -2.5D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.996122 1 Gd dyy 49 -0.996122 1 Gd dzz
105 -0.799690 1 Gd gxxyy 107 0.799690 1 Gd gxxzz
169 -0.705697 2 Br fxyy 171 0.705697 2 Br fxzz
157 0.645082 2 Br dyy 159 -0.645082 2 Br dzz
151 -0.622302 2 Br dyy 153 0.622302 2 Br dzz
Vector 119 Occ=0.000000D+00 E= 1.807943D+00
MO Center= 1.7D+00, -1.0D-07, -1.0D-07, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 68.999428 2 Br s 121 -22.214586 2 Br s
154 -21.637732 2 Br dxx 157 -20.416740 2 Br dyy
159 -20.416740 2 Br dzz 123 18.884690 2 Br s
160 -12.934640 2 Br dxx 163 -12.248955 2 Br dyy
165 -12.248955 2 Br dzz 53 3.830690 1 Gd dyy
Vector 120 Occ=0.000000D+00 E= 1.814448D+00
MO Center= 1.5D+00, -1.0D-10, -1.0D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.510834 2 Br fxyz 180 -4.091469 2 Br fxyz
106 -1.584433 1 Gd gxxyz 48 0.564712 1 Gd dyz
86 -0.413228 1 Gd fxyz 96 -0.399537 1 Gd fxyz
66 0.215276 1 Gd fxyz 152 -0.168620 2 Br dyz
158 0.168822 2 Br dyz 36 -0.166811 1 Gd dyz
Vector 121 Occ=0.000000D+00 E= 1.814448D+00
MO Center= 1.5D+00, -1.0D-10, -1.0D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.755414 2 Br fxyy 171 -2.755414 2 Br fxzz
179 -2.045732 2 Br fxyy 181 2.045732 2 Br fxzz
105 -0.792214 1 Gd gxxyy 107 0.792214 1 Gd gxxzz
47 0.282362 1 Gd dyy 49 -0.282362 1 Gd dzz
85 -0.206614 1 Gd fxyy 87 0.206614 1 Gd fxzz
Vector 122 Occ=0.000000D+00 E= 1.891109D+00
MO Center= 5.0D-01, 4.6D-09, 4.6D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.629159 2 Br s 20 7.194354 1 Gd px
23 6.869817 1 Gd px 130 6.579748 2 Br px
82 -5.246183 1 Gd fxxx 85 -4.373257 1 Gd fxyy
87 -4.373257 1 Gd fxzz 154 -3.975974 2 Br dxx
95 -3.811368 1 Gd fxyy 97 -3.811368 1 Gd fxzz
Vector 123 Occ=0.000000D+00 E= 1.912204D+00
MO Center= 1.2D+00, -3.7D-09, -3.7D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.551157 2 Br fxxy 168 2.530383 2 Br fxxz
108 2.226674 1 Gd gxyyy 110 2.226673 1 Gd gxyzz
109 2.208541 1 Gd gxyyz 111 2.208542 1 Gd gxzzz
177 -2.203635 2 Br fxxy 51 -2.175458 1 Gd dxy
178 -2.185691 2 Br fxxz 52 -2.157743 1 Gd dxz
Vector 124 Occ=0.000000D+00 E= 1.912204D+00
MO Center= 1.2D+00, -1.5D-10, -1.4D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -2.551157 2 Br fxxz 167 2.530383 2 Br fxxy
109 -2.226673 1 Gd gxyyz 111 -2.226674 1 Gd gxzzz
108 2.208542 1 Gd gxyyy 110 2.208541 1 Gd gxyzz
178 2.203635 2 Br fxxz 52 2.175458 1 Gd dxz
177 -2.185691 2 Br fxxy 51 -2.157743 1 Gd dxy
Vector 125 Occ=0.000000D+00 E= 1.993191D+00
MO Center= 3.0D-01, 4.4D-08, 4.3D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.758216 1 Gd gxxxy 104 3.729843 1 Gd gxxxz
51 -3.306541 1 Gd dxy 52 -3.281578 1 Gd dxz
108 2.169532 1 Gd gxyyy 110 2.169531 1 Gd gxyzz
109 2.153152 1 Gd gxyyz 111 2.153153 1 Gd gxzzz
155 1.515554 2 Br dxy 156 1.504113 2 Br dxz
Vector 126 Occ=0.000000D+00 E= 1.993191D+00
MO Center= 3.0D-01, -8.6D-10, -1.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -3.758216 1 Gd gxxxz 103 3.729843 1 Gd gxxxy
52 3.306541 1 Gd dxz 51 -3.281578 1 Gd dxy
109 -2.169531 1 Gd gxyyz 111 -2.169532 1 Gd gxzzz
108 2.153153 1 Gd gxyyy 110 2.153152 1 Gd gxyzz
156 -1.515554 2 Br dxz 155 1.504113 2 Br dxy
Vector 127 Occ=0.000000D+00 E= 2.065131D+00
MO Center= 1.3D+00, -2.2D-08, -2.2D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.999255 2 Br s 130 -9.992027 2 Br px
136 -8.779856 2 Br px 8 6.966272 1 Gd s
179 6.621391 2 Br fxyy 181 6.621391 2 Br fxzz
121 -6.077390 2 Br s 53 -6.042607 1 Gd dyy
55 -6.042607 1 Gd dzz 157 -5.800785 2 Br dyy
Vector 128 Occ=0.000000D+00 E= 2.114941D+00
MO Center= 1.7D+00, -2.0D-09, -1.9D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.770067 2 Br py 132 18.522199 2 Br pz
128 10.760979 2 Br py 129 10.618875 2 Br pz
134 -6.320823 2 Br py 135 -6.237353 2 Br pz
182 -6.124322 2 Br fyyy 184 -6.124320 2 Br fyzz
183 -6.043446 2 Br fyyz 185 -6.043447 2 Br fzzz
Vector 129 Occ=0.000000D+00 E= 2.114941D+00
MO Center= 1.7D+00, 1.7D-10, -1.9D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -18.770067 2 Br pz 131 18.522199 2 Br py
129 -10.760979 2 Br pz 128 10.618875 2 Br py
135 6.320823 2 Br pz 134 -6.237353 2 Br py
183 6.124320 2 Br fyyz 185 6.124322 2 Br fzzz
182 -6.043447 2 Br fyyy 184 -6.043446 2 Br fyzz
Vector 130 Occ=0.000000D+00 E= 2.252713D+00
MO Center= -8.6D-01, 5.0D-10, 5.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.252380 1 Gd fyyz 90 -2.214000 1 Gd fyzz
99 -1.173745 1 Gd fyyz 100 1.153745 1 Gd fyzz
91 -0.750755 1 Gd fzzz 69 -0.737475 1 Gd fyyz
88 0.737962 1 Gd fyyy 70 0.724908 1 Gd fyzz
79 -0.510850 1 Gd fyyz 80 0.502146 1 Gd fyzz
Vector 131 Occ=0.000000D+00 E= 2.252713D+00
MO Center= -8.6D-01, 4.6D-10, 4.6D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.252380 1 Gd fyzz 89 2.214000 1 Gd fyyz
100 -1.173745 1 Gd fyzz 99 -1.153745 1 Gd fyyz
88 -0.750755 1 Gd fyyy 70 -0.737475 1 Gd fyzz
91 -0.737962 1 Gd fzzz 69 -0.724908 1 Gd fyyz
80 -0.510850 1 Gd fyzz 79 -0.502146 1 Gd fyyz
Vector 132 Occ=0.000000D+00 E= 2.305031D+00
MO Center= -8.3D-01, 3.0D-10, 3.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.204659 1 Gd fxyz 96 -3.035894 1 Gd fxyz
66 -1.666167 1 Gd fxyz 180 -1.197109 2 Br fxyz
76 -1.147282 1 Gd fxyz 170 0.816387 2 Br fxyz
106 -0.403128 1 Gd gxxyz 113 0.274765 1 Gd gyyyz
115 0.274765 1 Gd gyzzz 54 -0.234545 1 Gd dyz
Vector 133 Occ=0.000000D+00 E= 2.305032D+00
MO Center= -8.3D-01, 2.7D-10, 2.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.602330 1 Gd fxyy 87 -2.602330 1 Gd fxzz
95 -1.517947 1 Gd fxyy 97 1.517947 1 Gd fxzz
65 -0.833083 1 Gd fxyy 67 0.833083 1 Gd fxzz
179 -0.598554 2 Br fxyy 181 0.598554 2 Br fxzz
75 -0.573641 1 Gd fxyy 77 0.573641 1 Gd fxzz
Vector 134 Occ=0.000000D+00 E= 2.351668D+00
MO Center= 8.2D-01, 3.0D-08, 3.0D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.262517 2 Br s 130 16.200562 2 Br px
121 -12.125667 2 Br s 157 -11.561980 2 Br dyy
159 -11.561980 2 Br dzz 123 9.298970 2 Br s
127 9.288085 2 Br px 154 -8.982545 2 Br dxx
160 -7.439466 2 Br dxx 176 -7.411152 2 Br fxxx
Vector 135 Occ=0.000000D+00 E= 2.462407D+00
MO Center= -8.5D-01, -6.8D-08, -6.8D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.908026 1 Gd dxy 52 2.892372 1 Gd dxz
103 -2.556799 1 Gd gxxxy 104 -2.543036 1 Gd gxxxz
93 -2.293138 1 Gd fxxy 94 -2.280794 1 Gd fxxz
83 2.218188 1 Gd fxxy 84 2.206247 1 Gd fxxz
108 -1.491331 1 Gd gxyyy 110 -1.491332 1 Gd gxyzz
Vector 136 Occ=0.000000D+00 E= 2.462407D+00
MO Center= -8.5D-01, 6.9D-10, -9.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.908026 1 Gd dxz 51 2.892372 1 Gd dxy
104 2.556799 1 Gd gxxxz 103 -2.543036 1 Gd gxxxy
94 2.293138 1 Gd fxxz 93 -2.280794 1 Gd fxxy
84 -2.218188 1 Gd fxxz 83 2.206247 1 Gd fxxy
109 1.491332 1 Gd gxyyz 111 1.491331 1 Gd gxzzz
Vector 137 Occ=0.000000D+00 E= 2.483306D+00
MO Center= -1.5D-01, 5.9D-08, 6.0D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.148409 2 Br s 130 10.119820 2 Br px
127 5.865433 2 Br px 154 -4.216815 2 Br dxx
114 -3.604123 1 Gd gyyzz 133 -3.579109 2 Br px
179 -3.333573 2 Br fxyy 181 -3.333573 2 Br fxzz
53 3.232631 1 Gd dyy 55 3.232631 1 Gd dzz
Vector 138 Occ=0.000000D+00 E= 2.704727D+00
MO Center= -1.8D-02, 4.2D-09, 4.4D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.052757 2 Br px 122 12.155010 2 Br s
127 10.256694 2 Br px 136 7.075255 2 Br px
53 7.028327 1 Gd dyy 55 7.028327 1 Gd dzz
114 -6.906335 1 Gd gyyzz 133 -5.933544 2 Br px
169 -5.818118 2 Br fxyy 171 -5.818118 2 Br fxzz
Vector 139 Occ=0.000000D+00 E= 3.578024D+00
MO Center= -8.5D-01, -2.0D-08, -2.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.479952 1 Gd gyyzz 105 16.569439 1 Gd gxxyy
107 16.569439 1 Gd gxxzz 53 -12.845402 1 Gd dyy
55 -12.845402 1 Gd dzz 50 -9.923219 1 Gd dxx
112 9.239791 1 Gd gyyyy 116 9.239791 1 Gd gzzzz
6 8.214000 1 Gd s 9 -7.424015 1 Gd s
Vector 140 Occ=0.000000D+00 E= 3.823805D+00
MO Center= -8.8D-01, 3.6D-10, 3.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.523077 1 Gd dyz 106 -39.211565 1 Gd gxxyz
113 -39.265650 1 Gd gyyyz 115 -39.265650 1 Gd gyzzz
48 -16.908016 1 Gd dyz 42 3.276513 1 Gd dyz
60 -2.471270 1 Gd dyz 164 0.328424 2 Br dyz
158 -0.275203 2 Br dyz 36 -0.262624 1 Gd dyz
Vector 141 Occ=0.000000D+00 E= 3.823836D+00
MO Center= -8.8D-01, 3.3D-10, 3.3D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.261528 1 Gd dyy 55 -31.261528 1 Gd dzz
105 -19.605776 1 Gd gxxyy 107 19.605776 1 Gd gxxzz
112 -19.632820 1 Gd gyyyy 116 19.632820 1 Gd gzzzz
47 -8.454001 1 Gd dyy 49 8.454001 1 Gd dzz
41 1.638252 1 Gd dyy 43 -1.638252 1 Gd dzz
Vector 142 Occ=0.000000D+00 E= 4.169438D+00
MO Center= 1.0D+00, -3.5D-08, -3.5D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 20.830724 1 Gd px 130 19.373763 2 Br px
85 -10.845816 1 Gd fxyy 87 -10.845816 1 Gd fxzz
82 -10.551488 1 Gd fxxx 127 10.396960 2 Br px
17 -7.084848 1 Gd px 169 -7.021408 2 Br fxyy
171 -7.021408 2 Br fxzz 166 -6.964514 2 Br fxxx
Vector 143 Occ=0.000000D+00 E= 4.197131D+00
MO Center= 1.4D+00, 2.1D-09, 2.1D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.547353 2 Br py 132 25.614850 2 Br pz
51 -15.564025 1 Gd dxy 52 -15.605145 1 Gd dxz
128 13.658904 2 Br py 129 13.694991 2 Br pz
108 9.904741 1 Gd gxyyy 109 9.930909 1 Gd gxyyz
110 9.904740 1 Gd gxyzz 111 9.930909 1 Gd gxzzz
Vector 144 Occ=0.000000D+00 E= 4.197131D+00
MO Center= 1.4D+00, -8.2D-11, -6.2D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.614850 2 Br py 132 -25.547353 2 Br pz
51 -15.605145 1 Gd dxy 52 15.564024 1 Gd dxz
128 13.694991 2 Br py 129 -13.658904 2 Br pz
108 9.930909 1 Gd gxyyy 109 -9.904740 1 Gd gxyyz
110 9.930908 1 Gd gxyzz 111 -9.904740 1 Gd gxzzz
Vector 145 Occ=0.000000D+00 E= 4.274957D+00
MO Center= -1.2D+00, 9.9D-08, 1.0D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.533806 1 Gd pz 21 30.857143 1 Gd py
52 19.977168 1 Gd dxz 51 19.548492 1 Gd dxy
84 -16.025255 1 Gd fxxz 89 -15.951866 1 Gd fyyz
91 -15.951867 1 Gd fzzz 83 -15.681380 1 Gd fxxy
88 -15.609567 1 Gd fyyy 90 -15.609566 1 Gd fyzz
Vector 146 Occ=0.000000D+00 E= 4.274957D+00
MO Center= -1.2D+00, 8.8D-10, -1.3D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.533806 1 Gd py 22 -30.857143 1 Gd pz
51 19.977169 1 Gd dxy 52 -19.548492 1 Gd dxz
83 -16.025255 1 Gd fxxy 88 -15.951867 1 Gd fyyy
90 -15.951866 1 Gd fyzz 84 15.681380 1 Gd fxxz
89 15.609566 1 Gd fyyz 91 15.609567 1 Gd fzzz
Vector 147 Occ=0.000000D+00 E= 4.353068D+00
MO Center= -4.4D-01, -4.6D-08, -4.6D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 41.224404 1 Gd px 82 -21.014598 1 Gd fxxx
85 -20.856859 1 Gd fxyy 87 -20.856859 1 Gd fxzz
17 -13.731643 1 Gd px 130 10.687845 2 Br px
50 8.768871 1 Gd dxx 23 6.682945 1 Gd px
122 6.604890 2 Br s 127 5.835499 2 Br px
Vector 148 Occ=0.000000D+00 E= 4.414372D+00
MO Center= -2.0D-01, -6.6D-12, -5.8D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -38.849439 1 Gd dxz 51 38.437449 1 Gd dxy
109 24.389607 1 Gd gxyyz 111 24.389609 1 Gd gxzzz
108 -24.130962 1 Gd gxyyy 110 -24.130960 1 Gd gxyzz
104 23.896115 1 Gd gxxxz 103 -23.642702 1 Gd gxxxy
22 16.009521 1 Gd pz 21 -15.839743 1 Gd py
Vector 149 Occ=0.000000D+00 E= 4.414372D+00
MO Center= -2.0D-01, -4.8D-08, -4.7D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 38.849439 1 Gd dxy 52 38.437449 1 Gd dxz
108 -24.389609 1 Gd gxyyy 110 -24.389607 1 Gd gxyzz
109 -24.130960 1 Gd gxyyz 111 -24.130962 1 Gd gxzzz
103 -23.896115 1 Gd gxxxy 104 -23.642702 1 Gd gxxxz
21 -16.009520 1 Gd py 22 -15.839743 1 Gd pz
Vector 150 Occ=0.000000D+00 E= 4.508353D+00
MO Center= 1.5D+00, 2.9D-08, 2.9D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.676788 2 Br px 127 23.034262 2 Br px
20 -17.380347 1 Gd px 166 -14.934894 2 Br fxxx
169 -14.867081 2 Br fxyy 171 -14.867081 2 Br fxzz
179 -12.096487 2 Br fxyy 181 -12.096487 2 Br fxzz
122 11.997054 2 Br s 176 -11.594907 2 Br fxxx
Vector 151 Occ=0.000000D+00 E= 5.283315D+00
MO Center= -5.8D-01, 2.5D-09, 2.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.762136 1 Gd dxx 102 -21.662143 1 Gd gxxxx
114 16.759876 1 Gd gyyzz 105 -14.084955 1 Gd gxxyy
107 -14.084955 1 Gd gxxzz 53 -11.809790 1 Gd dyy
55 -11.809790 1 Gd dzz 20 -8.613198 1 Gd px
112 8.379940 1 Gd gyyyy 116 8.379940 1 Gd gzzzz
Vector 152 Occ=0.000000D+00 E= 6.387185D+00
MO Center= -8.6D-01, 1.4D-09, 1.4D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.149069 1 Gd s 105 -6.620534 1 Gd gxxyy
107 -6.620534 1 Gd gxxzz 114 -5.879760 1 Gd gyyzz
6 -4.823636 1 Gd s 50 4.441551 1 Gd dxx
102 -3.650970 1 Gd gxxxx 53 3.248842 1 Gd dyy
55 3.248842 1 Gd dzz 44 -3.215368 1 Gd dxx
Vector 153 Occ=0.000000D+00 E= 7.184911D+00
MO Center= -8.6D-01, -7.8D-10, -7.8D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.713206 1 Gd fyzz 79 2.617684 1 Gd fyyz
90 -1.854285 1 Gd fyzz 89 -1.789002 1 Gd fyyz
70 -1.516639 1 Gd fyzz 69 -1.463243 1 Gd fyyz
78 -0.904410 1 Gd fyyy 81 -0.872569 1 Gd fzzz
88 0.618048 1 Gd fyyy 91 0.596289 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 7.184911D+00
MO Center= -8.6D-01, -7.0D-10, -7.0D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.713206 1 Gd fyyz 80 -2.617684 1 Gd fyzz
89 -1.854285 1 Gd fyyz 90 1.789002 1 Gd fyzz
69 -1.516639 1 Gd fyyz 70 1.463243 1 Gd fyzz
81 -0.904410 1 Gd fzzz 78 0.872569 1 Gd fyyy
91 0.618048 1 Gd fzzz 88 -0.596289 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.214594D+00
MO Center= -8.6D-01, -3.9D-10, -3.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.181788 1 Gd fxyz 86 -4.289953 1 Gd fxyz
66 -3.438156 1 Gd fxyz 96 1.478766 1 Gd fxyz
180 0.317752 2 Br fxyz 170 -0.139235 2 Br fxyz
106 0.114379 1 Gd gxxyz 164 -0.078663 2 Br dyz
42 0.060642 1 Gd dyz 60 0.050673 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.214595D+00
MO Center= -8.6D-01, -4.4D-10, -4.4D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.090894 1 Gd fxyy 77 -3.090894 1 Gd fxzz
85 -2.144976 1 Gd fxyy 87 2.144976 1 Gd fxzz
65 -1.719078 1 Gd fxyy 67 1.719078 1 Gd fxzz
95 0.739383 1 Gd fxyy 97 -0.739383 1 Gd fxzz
179 0.158876 2 Br fxyy 181 -0.158876 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.306842D+00
MO Center= -9.1D-01, 2.1D-09, 2.1D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.791859 1 Gd fxxy 74 2.786233 1 Gd fxxz
83 -2.036487 1 Gd fxxy 84 -2.032382 1 Gd fxxz
63 -1.529493 1 Gd fxxy 64 -1.526410 1 Gd fxxz
93 1.008494 1 Gd fxxy 94 1.006461 1 Gd fxxz
78 -0.705065 1 Gd fyyy 79 -0.703649 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.306842D+00
MO Center= -9.1D-01, 7.1D-12, -3.9D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.786233 1 Gd fxxy 74 -2.791859 1 Gd fxxz
83 -2.032382 1 Gd fxxy 84 2.036487 1 Gd fxxz
63 -1.526410 1 Gd fxxy 64 1.529493 1 Gd fxxz
93 1.006461 1 Gd fxxy 94 -1.008494 1 Gd fxxz
78 -0.703644 1 Gd fyyy 79 0.705070 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.377309D+00
MO Center= -9.3D-01, -1.7D-09, -1.7D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.472587 2 Br s 75 2.448540 1 Gd fxyy
77 2.448540 1 Gd fxzz 85 -2.039333 1 Gd fxyy
87 -2.039333 1 Gd fxzz 72 -1.614826 1 Gd fxxx
26 -1.460610 1 Gd px 65 -1.313930 1 Gd fxyy
67 -1.313930 1 Gd fxzz 136 -1.276384 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.710998D+00
MO Center= -8.7D-01, 8.0D-10, 8.0D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 14.981167 1 Gd dyz 106 -8.608062 1 Gd gxxyz
113 -8.613420 1 Gd gyyyz 115 -8.613420 1 Gd gyzzz
48 -7.353972 1 Gd dyz 42 5.563565 1 Gd dyz
36 -2.526245 1 Gd dyz 60 -0.916325 1 Gd dyz
164 0.137967 2 Br dyz 158 -0.097366 2 Br dyz
Vector 161 Occ=0.000000D+00 E= 7.710999D+00
MO Center= -8.7D-01, 7.1D-10, 7.1D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.490626 1 Gd dyy 55 -7.490626 1 Gd dzz
105 -4.304057 1 Gd gxxyy 107 4.304057 1 Gd gxxzz
112 -4.306736 1 Gd gyyyy 116 4.306736 1 Gd gzzzz
47 -3.676997 1 Gd dyy 49 3.676997 1 Gd dzz
41 2.781785 1 Gd dyy 43 -2.781785 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 8.041437D+00
MO Center= -8.1D-01, 2.5D-07, 2.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.988641 1 Gd dxy 52 17.941790 1 Gd dxz
108 -10.723859 1 Gd gxyyy 109 -10.695928 1 Gd gxyyz
110 -10.723858 1 Gd gxyzz 111 -10.695928 1 Gd gxzzz
103 -10.385411 1 Gd gxxxy 104 -10.358363 1 Gd gxxxz
45 -7.306175 1 Gd dxy 46 -7.287146 1 Gd dxz
Vector 163 Occ=0.000000D+00 E= 8.041437D+00
MO Center= -8.1D-01, -4.4D-11, 7.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.941790 1 Gd dxy 52 -17.988641 1 Gd dxz
108 -10.695928 1 Gd gxyyy 109 10.723858 1 Gd gxyyz
110 -10.695928 1 Gd gxyzz 111 10.723859 1 Gd gxzzz
103 -10.358363 1 Gd gxxxy 104 10.385411 1 Gd gxxxz
45 -7.287146 1 Gd dxy 46 7.306175 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 8.052813D+00
MO Center= -8.7D-01, -2.0D-07, -2.0D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.164009 1 Gd s 8 -23.153241 1 Gd s
114 16.292557 1 Gd gyyzz 105 15.226867 1 Gd gxxyy
107 15.226867 1 Gd gxxzz 47 9.939081 1 Gd dyy
49 9.939081 1 Gd dzz 44 9.138141 1 Gd dxx
53 -8.576790 1 Gd dyy 55 -8.576790 1 Gd dzz
Vector 165 Occ=0.000000D+00 E= 9.213504D+00
MO Center= 1.1D+00, 2.8D-08, 2.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 41.364398 2 Br s 122 35.816064 2 Br s
119 32.144061 2 Br s 121 -18.024111 2 Br s
157 -16.039219 2 Br dyy 159 -16.039219 2 Br dzz
154 -15.357511 2 Br dxx 50 -12.431187 1 Gd dxx
148 -11.801239 2 Br dxx 151 -11.769224 2 Br dyy
Vector 166 Occ=0.000000D+00 E= 9.691660D+00
MO Center= -9.2D-01, -2.6D-07, -2.6D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 147.859371 1 Gd px 82 -59.427532 1 Gd fxxx
85 -59.257448 1 Gd fxyy 87 -59.257448 1 Gd fxzz
17 -52.799776 1 Gd px 23 -17.922638 1 Gd px
120 8.203195 2 Br s 50 7.227246 1 Gd dxx
119 6.428271 2 Br s 122 5.771073 2 Br s
Vector 167 Occ=0.000000D+00 E= 9.697970D+00
MO Center= -8.6D-01, 1.5D-07, 1.8D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 116.838682 1 Gd pz 21 101.297739 1 Gd py
84 -47.073404 1 Gd fxxz 89 -47.102508 1 Gd fyyz
91 -47.102512 1 Gd fzzz 19 -41.823344 1 Gd pz
83 -40.812078 1 Gd fxxy 88 -40.837314 1 Gd fyyy
90 -40.837311 1 Gd fyzz 18 -36.260339 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.697970D+00
MO Center= -8.6D-01, 1.2D-08, -1.0D-08, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 116.838682 1 Gd py 22 -101.297739 1 Gd pz
83 -47.073404 1 Gd fxxy 88 -47.102512 1 Gd fyyy
90 -47.102508 1 Gd fyzz 18 -41.823344 1 Gd py
84 40.812078 1 Gd fxxz 89 40.837311 1 Gd fyyz
91 40.837314 1 Gd fzzz 19 36.260339 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 1.028683D+01
MO Center= -1.6D-01, 2.7D-08, 2.7D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 48.666305 1 Gd px 50 -36.264721 1 Gd dxx
120 -22.236508 2 Br s 85 -21.730741 1 Gd fxyy
87 -21.730741 1 Gd fxzz 82 -20.782197 1 Gd fxxx
102 19.786039 1 Gd gxxxx 17 -18.417077 1 Gd px
119 -17.623756 2 Br s 105 15.441042 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.780225D+01
MO Center= -8.8D-01, 5.1D-08, 5.1D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.851801 1 Gd s 5 -26.894728 1 Gd s
8 -21.200175 1 Gd s 38 -13.306214 1 Gd dxx
41 -13.028637 1 Gd dyy 43 -13.028637 1 Gd dzz
105 12.556626 1 Gd gxxyy 107 12.556626 1 Gd gxxzz
44 10.989487 1 Gd dxx 114 11.022025 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.926981D+01
MO Center= -8.6D-01, -5.1D-08, -5.3D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 59.106828 1 Gd pz 21 56.895770 1 Gd py
84 -25.654112 1 Gd fxxz 89 -25.666099 1 Gd fyyz
91 -25.666100 1 Gd fzzz 83 -24.694447 1 Gd fxxy
88 -24.705987 1 Gd fyyy 90 -24.705986 1 Gd fyzz
74 -12.539984 1 Gd fxxz 79 -12.533728 1 Gd fyyz
Vector 172 Occ=0.000000D+00 E= 1.926981D+01
MO Center= -8.6D-01, -9.7D-10, 9.3D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 59.106828 1 Gd py 22 -56.895770 1 Gd pz
83 -25.654112 1 Gd fxxy 88 -25.666100 1 Gd fyyy
90 -25.666099 1 Gd fyzz 84 24.694447 1 Gd fxxz
89 24.705986 1 Gd fyyz 91 24.705987 1 Gd fzzz
73 -12.539984 1 Gd fxxy 78 -12.533727 1 Gd fyyy
Vector 173 Occ=0.000000D+00 E= 1.931565D+01
MO Center= -8.4D-01, -8.9D-10, -8.9D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 83.772889 1 Gd px 82 -36.440398 1 Gd fxxx
85 -36.493484 1 Gd fxyy 87 -36.493484 1 Gd fxzz
72 -17.466565 1 Gd fxxx 75 -17.437938 1 Gd fxyy
77 -17.437938 1 Gd fxzz 14 7.044189 1 Gd px
23 -5.989542 1 Gd px 50 -2.188413 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.757579D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.162867 1 Gd s 32 -35.759494 1 Gd dxx
35 -35.793900 1 Gd dyy 37 -35.793900 1 Gd dzz
4 -33.744373 1 Gd s 3 20.619410 1 Gd s
38 -19.852050 1 Gd dxx 41 -19.703812 1 Gd dyy
43 -19.703812 1 Gd dzz 8 -17.971303 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.357923D+01
MO Center= -8.6D-01, -7.9D-10, 1.2D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.556622 1 Gd pz 18 -23.357506 1 Gd py
74 -14.016860 1 Gd fxxz 79 -14.011796 1 Gd fyyz
81 -14.011795 1 Gd fzzz 22 -13.406491 1 Gd pz
73 9.474273 1 Gd fxxy 78 9.470850 1 Gd fyyy
80 9.470850 1 Gd fyzz 21 9.061713 1 Gd py
Vector 176 Occ=0.000000D+00 E= 5.357923D+01
MO Center= -8.6D-01, 6.0D-09, 4.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 34.556622 1 Gd py 19 23.357506 1 Gd pz
73 -14.016860 1 Gd fxxy 78 -14.011795 1 Gd fyyy
80 -14.011796 1 Gd fyzz 21 -13.406491 1 Gd py
74 -9.474273 1 Gd fxxz 79 -9.470850 1 Gd fyyz
81 -9.470850 1 Gd fzzz 22 -9.061713 1 Gd pz
Vector 177 Occ=0.000000D+00 E= 5.369002D+01
MO Center= -8.6D-01, 6.1D-11, 6.1D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.292211 1 Gd px 72 -17.033941 1 Gd fxxx
75 -17.017910 1 Gd fxyy 77 -17.017910 1 Gd fxzz
20 -14.760766 1 Gd px 23 10.266110 1 Gd px
62 -6.668047 1 Gd fxxx 65 -6.672282 1 Gd fxyy
67 -6.672282 1 Gd fxzz 92 -3.741487 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.754768D+01
MO Center= 1.7D+00, -5.9D-12, -6.0D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.792409 2 Br s 142 -15.988056 2 Br dxx
145 -15.985243 2 Br dyy 147 -15.985243 2 Br dzz
118 15.377823 2 Br s 121 13.328191 2 Br s
120 5.488839 2 Br s 148 -4.080300 2 Br dxx
151 -4.098148 2 Br dyy 153 -4.098148 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.091490D+02
MO Center= -8.6D-01, -3.3D-10, -3.3D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.589764 1 Gd s 4 -49.844127 1 Gd s
32 -38.140748 1 Gd dxx 35 -38.159781 1 Gd dyy
37 -38.159781 1 Gd dzz 3 37.559013 1 Gd s
2 -18.596409 1 Gd s 5 15.712897 1 Gd s
38 -15.438845 1 Gd dxx 41 -15.354602 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.294082D+02
MO Center= -8.6D-01, -6.9D-13, 6.8D-13, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.931025 1 Gd py 22 -37.249679 1 Gd pz
18 -28.632090 1 Gd py 19 28.117779 1 Gd pz
15 19.286505 1 Gd py 16 -18.940066 1 Gd pz
63 15.790843 1 Gd fxxy 68 15.791168 1 Gd fyyy
70 15.791168 1 Gd fyzz 64 -15.507196 1 Gd fxxz
Vector 181 Occ=0.000000D+00 E= 1.294082D+02
MO Center= -8.6D-01, -8.3D-11, -8.5D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 37.931025 1 Gd pz 21 37.249679 1 Gd py
19 -28.632090 1 Gd pz 18 -28.117779 1 Gd py
16 19.286505 1 Gd pz 15 18.940066 1 Gd py
64 15.790843 1 Gd fxxz 69 15.791168 1 Gd fyyz
71 15.791168 1 Gd fzzz 63 15.507196 1 Gd fxxy
Vector 182 Occ=0.000000D+00 E= 1.294510D+02
MO Center= -8.6D-01, 1.2D-11, 1.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.759964 1 Gd px 17 -40.052541 1 Gd px
14 27.028455 1 Gd px 62 22.145493 1 Gd fxxx
65 22.146400 1 Gd fxyy 67 22.146400 1 Gd fxzz
82 -17.938298 1 Gd fxxx 85 -17.931175 1 Gd fxyy
87 -17.931175 1 Gd fxzz 23 -12.026496 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.572310D+02
MO Center= -8.6D-01, -5.2D-11, -5.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 60.004543 1 Gd s 3 33.743688 1 Gd s
4 -32.541206 1 Gd s 32 -20.546624 1 Gd dxx
35 -20.554584 1 Gd dyy 37 -20.554584 1 Gd dzz
2 -18.272949 1 Gd s 5 12.774745 1 Gd s
38 -7.342081 1 Gd dxx 41 -7.306443 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.678393D+02
MO Center= -8.6D-01, -2.0D-12, -2.0D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 33.854141 1 Gd s 3 27.838440 1 Gd s
4 -21.363734 1 Gd s 2 -18.259875 1 Gd s
32 -12.102360 1 Gd dxx 35 -12.106090 1 Gd dyy
37 -12.106090 1 Gd dzz 5 9.042826 1 Gd s
7 -4.028107 1 Gd s 38 -3.938372 1 Gd dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 15 14 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 26 27 25 28 32 33
overlap 1.000 1.000 1.000 0.987 0.999 0.999 0.998 0.998 0.998 0.998
alpha 31 32 33 34 35 36 37 38 39 40
beta 36 34 35 37 38 29 30 31 39 41
overlap 0.904 0.997 0.997 0.977 0.977 0.866 0.979 0.979 0.774 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 152 46 45 47 48 49
overlap 0.998 0.996 0.996 0.954 0.571 0.996 0.996 0.985 0.900 0.994
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 54 53 52 55 56 57 58 59
overlap 0.994 0.955 0.733 0.733 0.960 0.995 0.995 0.958 0.991 0.991
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 63 62 61 64 65 66 67 68 69
overlap 0.939 0.996 0.996 0.992 0.715 0.715 0.978 0.719 0.719 0.972
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 71 72 73 74 75 77 76 82 81
overlap 0.997 0.972 0.972 0.974 0.790 0.790 0.787 0.787 0.989 0.989
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 79 78 83 86 87 84 85 89 88
overlap 0.967 0.967 0.959 0.983 0.991 0.991 0.901 0.901 0.995 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 90 91 92 93 95 96 94 97 99 100
overlap 0.951 1.000 1.000 0.952 0.997 0.997 0.999 0.996 1.000 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 98 102 101 103 104 106 107 105 108 109
overlap 0.987 0.981 0.981 0.999 0.999 0.995 0.995 0.982 0.996 0.993
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 114 113 111 112 117 118 115 116 119
overlap 0.993 0.720 0.720 0.974 0.974 0.705 0.705 1.000 1.000 0.987
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 120 122 123 124 125 126 127 128 129
overlap 0.977 0.977 0.986 0.951 0.951 0.953 0.953 0.998 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 130 132 133 134 135 136 137 138 139
overlap 0.847 0.847 0.999 0.999 0.996 0.999 0.999 0.992 0.992 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 141 142 145 146 143 144 147 148 149
overlap 1.000 1.000 0.981 0.952 0.952 0.953 0.953 0.975 0.990 0.990
alpha 151 152 153 154 155 156 157 158 159 160
beta 150 151 153 154 155 156 157 158 159 160
overlap 0.992 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 164 162 163 165 166 167 168 169 170
overlap 1.000 0.965 1.000 1.000 0.995 0.998 1.000 1.000 0.997 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 176 175 177 178 179 180
overlap 0.998 0.998 1.000 1.000 0.981 0.981 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
center of mass
--------------
x = -0.01790505 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1226.459052281997 0.000000000000
0.000000000000 0.000000000000 1226.459052281997
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -39.000000 -31.000000 71.000000
1 1 0 0 -2.637464 -20.572225 -34.366768 52.301529
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -25.257863 -249.597111 -224.360560 448.699809
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -30.279468 -17.660550 -12.618918 0.000000
2 0 1 1 0.000000 0.000000 -0.000000 0.000000
2 0 0 2 -30.279468 -17.660550 -12.618918 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.633296 0.000000 0.000000 0.000001 0.000000 0.000000
2 Br 3.174291 0.000000 0.000000 -0.000001 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.11 | 11.84 |
----------------------------------------
| WALL | 0.13 | 13.01 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -3339.73913917 -5.9D-07 0.00000 0.00000 0.00089 0.00154 452.9
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 2.54407 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -3339.73913917 -5.9D-07 0.00000 0.00000 0.00089 0.00154 452.9
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 2.54407 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Gd 64.0000 -0.86430290 0.00000000 0.00000000
2 Br 35.0000 1.67976240 0.00000000 0.00000000
Atomic Mass
-----------
Gd 157.924100
Br 79.916500
Effective nuclear repulsion energy (a.u.) 465.9302730216
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.5692510789 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 2.54407 -0.23974
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Br | 1 Gd | 4.80759 | 2.54407
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 427.6s wall: 450.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Gd 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 : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42247E-07
Largest S eigenvalue : 8.42247E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.42D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Time after variat. SCF: 455.2
Time prior to 1st pass: 455.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62216480
Stack Space remaining (MW): 62.26 62257636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3339.7391391842 -3.60D+03 8.12D-06 2.93D-08 459.3
6.43D-07 3.70D-09
d= 0,ls=0.0,diis 2 -3339.7391390967 8.75D-08 7.99D-06 1.33D-06 463.4
1.27D-07 1.64D-07
Total DFT energy = -3339.739139096683
One electron energy = -5445.664469371000
Coulomb energy = 1981.187088793246
Exchange-Corr. energy = -137.347537093577
Nuclear repulsion energy = 262.085778574647
Numeric. integr. density = 69.999999866229
Total iterative time = 8.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811969D+02
MO Center= 1.7D+00, 4.5D-15, 4.5D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.198320D+01
MO Center= 1.7D+00, 8.8D-12, 8.8D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969400 2 Br s 119 -0.059587 2 Br s
122 -0.053917 2 Br s 142 0.030778 2 Br dxx
145 0.030790 2 Br dyy 147 0.030790 2 Br dzz
120 -0.030587 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.589606D+01
MO Center= 1.7D+00, -4.9D-12, -4.9D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000399 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.589581D+01
MO Center= 1.7D+00, 2.1D-13, 1.8D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.709675 2 Br pz 125 0.704766 2 Br py
Vector 5 Occ=1.000000D+00 E=-5.589581D+01
MO Center= 1.7D+00, -4.7D-12, -4.6D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.709675 2 Br py 126 0.704766 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.409694D+01
MO Center= -8.6D-01, -1.9D-09, -1.9D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.034822 1 Gd s 5 -0.989428 1 Gd s
3 -0.581337 1 Gd s 6 -0.348935 1 Gd s
2 0.149969 1 Gd s 1 -0.042043 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.886493D+00
MO Center= -8.6D-01, 1.9D-09, 1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.510027 1 Gd py 16 0.509822 1 Gd pz
12 0.193522 1 Gd py 13 0.193444 1 Gd pz
18 -0.089632 1 Gd py 19 -0.089596 1 Gd pz
21 0.040918 1 Gd py 22 0.040902 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.886493D+00
MO Center= -8.6D-01, -1.3D-10, -1.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.509822 1 Gd py 16 -0.510027 1 Gd pz
12 0.193444 1 Gd py 13 -0.193522 1 Gd pz
18 -0.089596 1 Gd py 19 0.089632 1 Gd pz
21 0.040902 1 Gd py 22 -0.040918 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.881448D+00
MO Center= -8.6D-01, -8.1D-11, -8.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.721447 1 Gd px 11 0.273583 1 Gd px
17 -0.127227 1 Gd px 20 0.058289 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.569020D+00
MO Center= 1.7D+00, -8.7D-12, -8.7D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940075 2 Br s 121 0.065467 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.438372D+00
MO Center= 1.7D+00, -3.1D-12, -3.1D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016146 2 Br px 130 0.082220 2 Br px
133 0.031963 2 Br px 169 -0.029733 2 Br fxyy
171 -0.029733 2 Br fxzz 166 -0.029191 2 Br fxxx
179 -0.025123 2 Br fxyy 181 -0.025123 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.437328D+00
MO Center= 1.7D+00, 2.0D-11, 2.0D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.712360 2 Br py 129 0.709014 2 Br pz
131 0.043968 2 Br py 132 0.043761 2 Br pz
134 0.026997 2 Br py 135 0.026870 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.437328D+00
MO Center= 1.7D+00, -2.3D-12, -2.2D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.709014 2 Br py 129 -0.712360 2 Br pz
131 0.043761 2 Br py 132 -0.043968 2 Br pz
134 0.026870 2 Br py 135 -0.026997 2 Br pz
Vector 14 Occ=1.000000D+00 E=-5.390283D+00
MO Center= -8.6D-01, -1.6D-11, -1.6D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.626217 1 Gd dyy 37 -0.626217 1 Gd dzz
41 0.260302 1 Gd dyy 43 -0.260302 1 Gd dzz
47 0.067959 1 Gd dyy 49 -0.067959 1 Gd dzz
Vector 15 Occ=1.000000D+00 E=-5.390283D+00
MO Center= -8.6D-01, -2.0D-11, -2.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.252435 1 Gd dyz 42 0.520603 1 Gd dyz
48 0.135918 1 Gd dyz
Vector 16 Occ=1.000000D+00 E=-5.387164D+00
MO Center= -8.6D-01, -8.7D-12, -8.8D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885642 1 Gd dxy 34 0.885603 1 Gd dxz
39 0.368000 1 Gd dxy 40 0.367983 1 Gd dxz
45 0.096829 1 Gd dxy 46 0.096825 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.387164D+00
MO Center= -8.6D-01, -5.5D-11, -5.5D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885603 1 Gd dxy 34 -0.885642 1 Gd dxz
39 0.367983 1 Gd dxy 40 -0.368000 1 Gd dxz
45 0.096825 1 Gd dxy 46 -0.096829 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.385200D+00
MO Center= -8.6D-01, -1.8D-11, -1.8D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.723078 1 Gd dxx 35 -0.361693 1 Gd dyy
37 -0.361693 1 Gd dzz 38 0.299838 1 Gd dxx
41 -0.150337 1 Gd dyy 43 -0.150337 1 Gd dzz
44 0.079765 1 Gd dxx 47 -0.040428 1 Gd dyy
49 -0.040428 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.642501D+00
MO Center= 1.7D+00, -1.7D-11, -1.7D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965986 2 Br dxx 145 -0.483130 2 Br dyy
147 -0.483130 2 Br dzz 148 0.084333 2 Br dxx
151 -0.042909 2 Br dyy 153 -0.042909 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.641999D+00
MO Center= 1.7D+00, 3.0D-10, 3.0D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.185343 2 Br dxy 144 1.181468 2 Br dxz
149 0.103649 2 Br dxy 150 0.103310 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.641999D+00
MO Center= 1.7D+00, -1.5D-12, -5.4D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.181468 2 Br dxy 144 -1.185343 2 Br dxz
149 0.103310 2 Br dxy 150 -0.103649 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.641138D+00
MO Center= 1.7D+00, -4.6D-12, -4.6D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673896 2 Br dyz 152 0.145731 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.641138D+00
MO Center= 1.7D+00, -4.9D-12, -4.9D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836948 2 Br dyy 147 -0.836948 2 Br dzz
151 0.072865 2 Br dyy 153 -0.072865 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-2.105022D+00
MO Center= -8.7D-01, 9.3D-09, 9.3D-09, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.761343 1 Gd s 4 -0.466597 1 Gd s
8 -0.457422 1 Gd s 44 -0.199052 1 Gd dxx
47 -0.193381 1 Gd dyy 49 -0.193381 1 Gd dzz
1 0.162840 1 Gd s 3 0.133848 1 Gd s
7 -0.122550 1 Gd s 41 -0.069812 1 Gd dyy
Vector 25 Occ=1.000000D+00 E=-1.193841D+00
MO Center= -8.7D-01, -8.7D-09, -8.7D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.524284 1 Gd py 22 0.522111 1 Gd pz
15 0.346112 1 Gd py 16 0.344677 1 Gd pz
24 0.259988 1 Gd py 25 0.258911 1 Gd pz
18 0.230162 1 Gd py 19 0.229208 1 Gd pz
12 0.099417 1 Gd py 13 0.099005 1 Gd pz
Vector 26 Occ=1.000000D+00 E=-1.193841D+00
MO Center= -8.7D-01, 2.8D-10, 2.5D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.522111 1 Gd py 22 -0.524284 1 Gd pz
15 0.344677 1 Gd py 16 -0.346112 1 Gd pz
24 0.258911 1 Gd py 25 -0.259988 1 Gd pz
18 0.229208 1 Gd py 19 -0.230162 1 Gd pz
12 0.099005 1 Gd py 13 -0.099417 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.191514D+00
MO Center= -8.3D-01, 3.5D-10, 3.5D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.793061 1 Gd px 14 0.483191 1 Gd px
23 0.363589 1 Gd px 17 0.298396 1 Gd px
11 0.138717 1 Gd px 82 -0.100850 1 Gd fxxx
85 -0.097395 1 Gd fxyy 87 -0.097395 1 Gd fxzz
50 -0.057784 1 Gd dxx 72 -0.054447 1 Gd fxxx
Vector 28 Occ=1.000000D+00 E=-8.461363D-01
MO Center= 1.5D+00, 6.1D-10, 6.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.618769 2 Br s 122 0.462748 2 Br s
121 0.242115 2 Br s 20 -0.131352 1 Gd px
50 0.129534 1 Gd dxx 123 0.091430 2 Br s
14 -0.079218 1 Gd px 8 -0.064761 1 Gd s
157 -0.058930 2 Br dyy 159 -0.058930 2 Br dzz
Vector 29 Occ=1.000000D+00 E=-5.216143D-01
MO Center= -8.6D-01, -2.3D-10, -2.2D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.108061 1 Gd fyyz 70 1.082543 1 Gd fyzz
79 0.556325 1 Gd fyyz 80 0.543514 1 Gd fyzz
89 0.401488 1 Gd fyyz 90 0.392242 1 Gd fyzz
71 -0.369400 1 Gd fzzz 68 -0.360894 1 Gd fyyy
81 -0.185465 1 Gd fzzz 78 -0.181194 1 Gd fyyy
Vector 30 Occ=1.000000D+00 E=-5.216143D-01
MO Center= -8.6D-01, -1.9D-10, -1.9D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.108061 1 Gd fyzz 69 1.082543 1 Gd fyyz
80 -0.556325 1 Gd fyzz 79 0.543514 1 Gd fyyz
90 -0.401488 1 Gd fyzz 89 0.392242 1 Gd fyyz
68 0.369400 1 Gd fyyy 71 -0.360894 1 Gd fzzz
78 0.185465 1 Gd fyyy 81 -0.181194 1 Gd fzzz
Vector 31 Occ=1.000000D+00 E=-5.190957D-01
MO Center= -7.1D-01, 4.3D-10, 4.2D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.947806 1 Gd fxyy 67 0.947806 1 Gd fxzz
62 -0.632383 1 Gd fxxx 75 0.475686 1 Gd fxyy
77 0.475686 1 Gd fxzz 85 0.356033 1 Gd fxyy
87 0.356033 1 Gd fxzz 72 -0.317706 1 Gd fxxx
82 -0.220127 1 Gd fxxx 95 0.143551 1 Gd fxyy
Vector 32 Occ=1.000000D+00 E=-5.188245D-01
MO Center= -8.7D-01, 3.8D-09, 3.8D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.530716 1 Gd fxyz 76 1.271188 1 Gd fxyz
86 0.914908 1 Gd fxyz 96 0.381082 1 Gd fxyz
Vector 33 Occ=1.000000D+00 E=-5.188231D-01
MO Center= -8.7D-01, 3.8D-09, 3.8D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.265357 1 Gd fxyy 67 -1.265357 1 Gd fxzz
75 0.635595 1 Gd fxyy 77 -0.635594 1 Gd fxzz
85 0.457454 1 Gd fxyy 87 -0.457454 1 Gd fxzz
95 0.190542 1 Gd fxyy 97 -0.190542 1 Gd fxzz
Vector 34 Occ=1.000000D+00 E=-5.180230D-01
MO Center= -8.4D-01, -4.9D-09, -4.9D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.124297 1 Gd fxxy 64 1.121986 1 Gd fxxz
73 0.564950 1 Gd fxxy 74 0.563789 1 Gd fxxz
83 0.408277 1 Gd fxxy 84 0.407438 1 Gd fxxz
68 -0.281096 1 Gd fyyy 69 -0.280698 1 Gd fyyz
70 -0.281276 1 Gd fyzz 71 -0.280518 1 Gd fzzz
Vector 35 Occ=1.000000D+00 E=-5.180230D-01
MO Center= -8.4D-01, -2.4D-09, -2.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.121986 1 Gd fxxy 64 -1.124297 1 Gd fxxz
73 0.563789 1 Gd fxxy 74 -0.564950 1 Gd fxxz
83 0.407438 1 Gd fxxy 84 -0.408277 1 Gd fxxz
68 -0.280518 1 Gd fyyy 69 0.281276 1 Gd fyyz
70 -0.280698 1 Gd fyzz 71 0.281096 1 Gd fzzz
Vector 36 Occ=1.000000D+00 E=-4.736331D-01
MO Center= 6.8D-01, -3.4D-09, -3.4D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.683942 1 Gd dxx 6 -0.524391 1 Gd s
105 -0.357150 1 Gd gxxyy 107 -0.357150 1 Gd gxxzz
8 -0.350820 1 Gd s 53 0.324882 1 Gd dyy
55 0.324882 1 Gd dzz 130 -0.294325 2 Br px
5 0.279995 1 Gd s 133 -0.272035 2 Br px
Vector 37 Occ=1.000000D+00 E=-4.340664D-01
MO Center= 1.4D+00, 1.3D-09, 1.3D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.344036 1 Gd dxy 52 0.341951 1 Gd dxz
131 0.272211 2 Br py 132 0.270561 2 Br pz
134 0.230855 2 Br py 135 0.229456 2 Br pz
137 0.157902 2 Br py 138 0.156945 2 Br pz
63 -0.133595 1 Gd fxxy 64 -0.132785 1 Gd fxxz
Vector 38 Occ=1.000000D+00 E=-4.340664D-01
MO Center= 1.4D+00, 3.4D-10, 3.6D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.344036 1 Gd dxz 51 0.341951 1 Gd dxy
132 -0.272211 2 Br pz 131 0.270561 2 Br py
135 -0.230855 2 Br pz 134 0.229456 2 Br py
138 -0.157902 2 Br pz 137 0.156945 2 Br py
64 0.133595 1 Gd fxxz 63 -0.132785 1 Gd fxxy
Vector 39 Occ=1.000000D+00 E=-3.914923D-01
MO Center= -5.1D-01, -9.7D-09, -9.7D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.916102 1 Gd s 53 -0.853432 1 Gd dyy
55 -0.853432 1 Gd dzz 114 0.595661 1 Gd gyyzz
105 0.419948 1 Gd gxxyy 107 0.419948 1 Gd gxxzz
3 0.415628 1 Gd s 1 -0.402380 1 Gd s
8 0.400630 1 Gd s 5 -0.373699 1 Gd s
Vector 40 Occ=0.000000D+00 E=-3.040056D-01
MO Center= -8.6D-01, 2.2D-09, 2.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.906472 1 Gd dyy 55 -0.906472 1 Gd dzz
59 0.362259 1 Gd dyy 61 -0.362259 1 Gd dzz
105 -0.271408 1 Gd gxxyy 107 0.271408 1 Gd gxxzz
112 -0.258868 1 Gd gyyyy 116 0.258868 1 Gd gzzzz
35 -0.192863 1 Gd dyy 37 0.192863 1 Gd dzz
Vector 41 Occ=0.000000D+00 E=-3.040054D-01
MO Center= -8.6D-01, 1.6D-09, 1.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.812949 1 Gd dyz 60 0.724517 1 Gd dyz
106 -0.542820 1 Gd gxxyz 113 -0.517740 1 Gd gyyyz
115 -0.517740 1 Gd gyzzz 36 -0.385726 1 Gd dyz
48 0.143715 1 Gd dyz 96 -0.041656 1 Gd fxyz
66 0.036329 1 Gd fxyz
Vector 42 Occ=0.000000D+00 E=-2.833350D-01
MO Center= -8.1D-01, -1.8D-08, -1.8D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.210463 1 Gd dxy 52 1.203865 1 Gd dxz
57 0.518550 1 Gd dxy 58 0.515723 1 Gd dxz
103 -0.354205 1 Gd gxxxy 104 -0.352274 1 Gd gxxxz
108 -0.342434 1 Gd gxyyy 110 -0.342435 1 Gd gxyzz
109 -0.340568 1 Gd gxyyz 111 -0.340568 1 Gd gxzzz
Vector 43 Occ=0.000000D+00 E=-2.833350D-01
MO Center= -8.1D-01, -4.9D-11, -1.5D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.210463 1 Gd dxz 51 1.203865 1 Gd dxy
58 -0.518550 1 Gd dxz 57 0.515723 1 Gd dxy
104 0.354205 1 Gd gxxxz 103 -0.352274 1 Gd gxxxy
109 0.342435 1 Gd gxyyz 111 0.342434 1 Gd gxzzz
108 -0.340568 1 Gd gxyyy 110 -0.340568 1 Gd gxyzz
Vector 44 Occ=0.000000D+00 E=-2.598328D-01
MO Center= -1.1D+00, -5.3D-09, -5.2D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.965442 1 Gd dxx 56 0.502048 1 Gd dxx
6 -0.353827 1 Gd s 123 0.343844 2 Br s
20 0.286748 1 Gd px 102 -0.279651 1 Gd gxxxx
26 -0.249856 1 Gd px 29 -0.236820 1 Gd px
105 -0.235121 1 Gd gxxyy 107 -0.235121 1 Gd gxxzz
Vector 45 Occ=0.000000D+00 E=-2.036619D-01
MO Center= -1.6D+00, 9.5D-07, 9.5D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.521040 1 Gd s 6 1.279510 1 Gd s
50 -0.937904 1 Gd dxx 53 -0.852252 1 Gd dyy
55 -0.852252 1 Gd dzz 3 0.633514 1 Gd s
105 0.629085 1 Gd gxxyy 107 0.629085 1 Gd gxxzz
114 0.606428 1 Gd gyyzz 1 -0.514205 1 Gd s
Vector 46 Occ=0.000000D+00 E=-1.936600D-01
MO Center= -8.0D-01, 9.9D-09, -1.2D-08, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.508661 1 Gd pz 27 0.497230 1 Gd py
31 -0.360527 1 Gd pz 30 0.352424 1 Gd py
52 -0.326741 1 Gd dxz 51 0.319398 1 Gd dxy
22 0.159606 1 Gd pz 21 -0.156019 1 Gd py
16 0.107711 1 Gd pz 15 -0.105290 1 Gd py
Vector 47 Occ=0.000000D+00 E=-1.936600D-01
MO Center= -8.0D-01, -9.7D-07, -9.5D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.508661 1 Gd py 28 0.497230 1 Gd pz
30 0.360527 1 Gd py 31 0.352424 1 Gd pz
51 0.326741 1 Gd dxy 52 0.319398 1 Gd dxz
21 -0.159606 1 Gd py 22 -0.156019 1 Gd pz
15 -0.107711 1 Gd py 16 -0.105290 1 Gd pz
Vector 48 Occ=0.000000D+00 E=-1.268742D-01
MO Center= 8.9D-01, 7.5D-09, 7.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.000278 1 Gd s 29 0.928062 1 Gd px
122 -0.780039 2 Br s 26 0.610910 1 Gd px
50 0.535976 1 Gd dxx 56 0.469183 1 Gd dxx
136 0.444456 2 Br px 123 -0.382636 2 Br s
139 0.269722 2 Br px 120 -0.218462 2 Br s
Vector 49 Occ=0.000000D+00 E=-7.287400D-02
MO Center= -2.5D+00, 3.7D-07, 3.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.585844 1 Gd s 10 -2.835654 1 Gd s
53 -2.538481 1 Gd dyy 55 -2.538481 1 Gd dzz
50 -2.362380 1 Gd dxx 59 -1.953081 1 Gd dyy
61 -1.953081 1 Gd dzz 56 -1.884978 1 Gd dxx
114 1.422539 1 Gd gyyzz 105 1.368214 1 Gd gxxyy
Vector 50 Occ=0.000000D+00 E=-6.115977D-02
MO Center= 2.0D+00, -1.4D-07, -1.4D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.000263 2 Br py 141 0.991345 2 Br pz
137 -0.427846 2 Br py 138 -0.424031 2 Br pz
131 -0.394295 2 Br py 132 -0.390779 2 Br pz
27 -0.345787 1 Gd py 28 -0.342704 1 Gd pz
51 -0.272752 1 Gd dxy 52 -0.270320 1 Gd dxz
Vector 51 Occ=0.000000D+00 E=-6.115977D-02
MO Center= 2.0D+00, 1.3D-09, -1.5D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.000263 2 Br pz 140 0.991345 2 Br py
138 0.427846 2 Br pz 137 -0.424031 2 Br py
132 0.394295 2 Br pz 131 -0.390779 2 Br py
28 0.345787 1 Gd pz 27 -0.342704 1 Gd py
52 0.272752 1 Gd dxz 51 -0.270320 1 Gd dxy
Vector 52 Occ=0.000000D+00 E=-5.260605D-02
MO Center= 9.5D-01, -3.9D-08, -3.9D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.291781 2 Br s 10 -2.206012 1 Gd s
29 -1.895604 1 Gd px 160 -0.852970 2 Br dxx
130 -0.719277 2 Br px 163 -0.665336 2 Br dyy
165 -0.665336 2 Br dzz 53 0.513735 1 Gd dyy
55 0.513735 1 Gd dzz 136 -0.490294 2 Br px
Vector 53 Occ=0.000000D+00 E=-3.687316D-02
MO Center= -1.4D+00, 1.6D-08, -3.3D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.882046 1 Gd pz 28 -1.531386 1 Gd pz
141 -0.947884 2 Br pz 52 0.400207 1 Gd dxz
19 0.302655 1 Gd pz 138 0.293821 2 Br pz
89 0.277028 1 Gd fyyz 91 0.277028 1 Gd fzzz
84 0.274064 1 Gd fxxz 94 0.240619 1 Gd fxxz
Vector 54 Occ=0.000000D+00 E=-3.687316D-02
MO Center= -1.4D+00, -3.6D-07, -1.7D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.882046 1 Gd py 27 -1.531386 1 Gd py
140 -0.947884 2 Br py 51 0.400207 1 Gd dxy
18 0.302655 1 Gd py 137 0.293821 2 Br py
88 0.277028 1 Gd fyyy 90 0.277028 1 Gd fyzz
83 0.274064 1 Gd fxxy 93 0.240619 1 Gd fxxy
Vector 55 Occ=0.000000D+00 E=-3.391816D-02
MO Center= 2.0D+00, 2.1D-07, 2.0D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.373946 2 Br s 9 -4.270555 1 Gd s
139 -2.564224 2 Br px 10 -2.493982 1 Gd s
29 -2.047020 1 Gd px 56 1.404028 1 Gd dxx
122 -1.282641 2 Br s 53 1.183422 1 Gd dyy
55 1.183422 1 Gd dzz 50 1.143008 1 Gd dxx
Vector 56 Occ=0.000000D+00 E=-1.965167D-03
MO Center= 1.4D+00, 1.0D-10, 1.0D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.752575 2 Br dyy 165 -0.752575 2 Br dzz
53 -0.594542 1 Gd dyy 55 0.594542 1 Gd dzz
105 0.253396 1 Gd gxxyy 107 -0.253396 1 Gd gxxzz
112 0.230029 1 Gd gyyyy 116 -0.230029 1 Gd gzzzz
95 0.121011 1 Gd fxyy 97 -0.121011 1 Gd fxzz
Vector 57 Occ=0.000000D+00 E=-1.965160D-03
MO Center= 1.4D+00, 5.2D-12, 4.3D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.505149 2 Br dyz 54 -1.189098 1 Gd dyz
106 0.506801 1 Gd gxxyz 113 0.460068 1 Gd gyyyz
115 0.460068 1 Gd gyzzz 96 0.242021 1 Gd fxyz
60 0.226540 1 Gd dyz 152 0.209433 2 Br dyz
146 -0.179476 2 Br dyz 180 -0.169376 2 Br fxyz
Vector 58 Occ=0.000000D+00 E= 8.399647D-03
MO Center= 2.2D-01, -2.5D-08, -2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.058272 1 Gd s 26 3.027304 1 Gd px
136 1.849361 2 Br px 122 -1.367026 2 Br s
29 -1.138337 1 Gd px 53 -0.851247 1 Gd dyy
55 -0.851247 1 Gd dzz 130 0.636321 2 Br px
10 -0.608495 1 Gd s 114 0.582368 1 Gd gyyzz
Vector 59 Occ=0.000000D+00 E= 7.280954D-02
MO Center= 1.3D+00, -1.1D-07, -1.1D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.378238 2 Br dxy 162 1.370332 2 Br dxz
51 1.145023 1 Gd dxy 52 1.138454 1 Gd dxz
27 0.827490 1 Gd py 28 0.822743 1 Gd pz
103 -0.419433 1 Gd gxxxy 104 -0.417027 1 Gd gxxxz
108 -0.405627 1 Gd gxyyy 110 -0.405627 1 Gd gxyzz
Vector 60 Occ=0.000000D+00 E= 7.280954D-02
MO Center= 1.3D+00, 5.0D-10, -6.6D-11, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -1.378238 2 Br dxz 161 1.370332 2 Br dxy
52 -1.145023 1 Gd dxz 51 1.138454 1 Gd dxy
28 -0.827490 1 Gd pz 27 0.822743 1 Gd py
104 0.419433 1 Gd gxxxz 103 -0.417027 1 Gd gxxxy
109 0.405627 1 Gd gxyyz 111 0.405627 1 Gd gxzzz
Vector 61 Occ=0.000000D+00 E= 9.039875D-02
MO Center= -1.3D+00, 9.0D-08, 9.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.938170 1 Gd s 53 -10.761240 1 Gd dyy
55 -10.761240 1 Gd dzz 50 -10.262278 1 Gd dxx
56 -9.131885 1 Gd dxx 59 -8.958774 1 Gd dyy
61 -8.958774 1 Gd dzz 8 7.385270 1 Gd s
114 5.713435 1 Gd gyyzz 105 5.532449 1 Gd gxxyy
Vector 62 Occ=0.000000D+00 E= 1.075142D-01
MO Center= -7.8D-01, -4.6D-10, -4.7D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.938384 1 Gd dyy 55 -1.938384 1 Gd dzz
59 -1.044260 1 Gd dyy 61 1.044260 1 Gd dzz
112 -0.788646 1 Gd gyyyy 116 0.788646 1 Gd gzzzz
105 -0.782216 1 Gd gxxyy 107 0.782216 1 Gd gxxzz
163 0.317827 2 Br dyy 165 -0.317827 2 Br dzz
Vector 63 Occ=0.000000D+00 E= 1.075144D-01
MO Center= -7.8D-01, -7.3D-10, -7.2D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.876820 1 Gd dyz 60 -2.088522 1 Gd dyz
113 -1.577326 1 Gd gyyyz 115 -1.577326 1 Gd gyzzz
106 -1.564463 1 Gd gxxyz 164 0.635652 2 Br dyz
48 -0.440381 1 Gd dyz 36 -0.363166 1 Gd dyz
96 0.243530 1 Gd fxyz 180 -0.162892 2 Br fxyz
Vector 64 Occ=0.000000D+00 E= 1.190444D-01
MO Center= 2.5D+00, -1.5D-09, -1.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.569000 1 Gd s 123 -6.254325 2 Br s
26 5.140298 1 Gd px 139 3.037644 2 Br px
160 -2.206866 2 Br dxx 56 2.147980 1 Gd dxx
136 2.117214 2 Br px 10 1.298630 1 Gd s
130 -1.081476 2 Br px 59 -1.053501 1 Gd dyy
Vector 65 Occ=0.000000D+00 E= 1.515211D-01
MO Center= -2.9D-01, 7.1D-08, 7.0D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.124382 1 Gd dxy 52 2.112070 1 Gd dxz
57 -1.913482 1 Gd dxy 58 -1.902393 1 Gd dxz
131 -0.941262 2 Br py 132 -0.935807 2 Br pz
103 -0.856111 1 Gd gxxxy 177 0.857332 2 Br fxxy
104 -0.851150 1 Gd gxxxz 178 0.852363 2 Br fxxz
Vector 66 Occ=0.000000D+00 E= 1.515211D-01
MO Center= -2.9D-01, -6.8D-10, 4.9D-10, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.124382 1 Gd dxz 51 2.112070 1 Gd dxy
58 1.913482 1 Gd dxz 57 -1.902393 1 Gd dxy
132 0.941262 2 Br pz 131 -0.935807 2 Br py
104 0.856111 1 Gd gxxxz 178 -0.857332 2 Br fxxz
103 -0.851150 1 Gd gxxxy 177 0.852363 2 Br fxxy
Vector 67 Occ=0.000000D+00 E= 1.674510D-01
MO Center= 9.0D-01, -3.6D-07, -3.7D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 11.658334 2 Br s 163 -3.443947 2 Br dyy
165 -3.443947 2 Br dzz 160 -3.259233 2 Br dxx
10 -2.890035 1 Gd s 139 -1.818342 2 Br px
26 1.691552 1 Gd px 29 -1.537603 1 Gd px
56 1.394894 1 Gd dxx 136 1.353617 2 Br px
Vector 68 Occ=0.000000D+00 E= 1.709026D-01
MO Center= 1.2D+00, 3.1D-07, 3.1D-07, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 3.145788 2 Br py 138 3.118506 2 Br pz
131 1.957796 2 Br py 132 1.940817 2 Br pz
182 -1.499034 2 Br fyyy 184 -1.499034 2 Br fyzz
183 -1.486034 2 Br fyyz 185 -1.486034 2 Br fzzz
177 -1.344523 2 Br fxxy 178 -1.332863 2 Br fxxz
Vector 69 Occ=0.000000D+00 E= 1.709026D-01
MO Center= 1.2D+00, -3.1D-09, 1.8D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -3.145788 2 Br pz 137 3.118506 2 Br py
132 -1.957796 2 Br pz 131 1.940817 2 Br py
183 1.499034 2 Br fyyz 185 1.499034 2 Br fzzz
182 -1.486034 2 Br fyyy 184 -1.486034 2 Br fyzz
178 1.344523 2 Br fxxz 177 -1.332863 2 Br fxxy
Vector 70 Occ=0.000000D+00 E= 1.935762D-01
MO Center= -1.3D-01, 2.1D-08, 2.1D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.612368 1 Gd s 123 -8.099190 2 Br s
50 -4.688035 1 Gd dxx 59 -3.436795 1 Gd dyy
61 -3.436795 1 Gd dzz 160 2.776266 2 Br dxx
53 -2.649719 1 Gd dyy 55 -2.649719 1 Gd dzz
8 2.036230 1 Gd s 29 2.029737 1 Gd px
Vector 71 Occ=0.000000D+00 E= 2.933922D-01
MO Center= 1.2D-01, -4.1D-08, -4.1D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.227114 2 Br px 26 11.389601 1 Gd px
56 8.571109 1 Gd dxx 122 -7.850451 2 Br s
160 -5.979859 2 Br dxx 53 4.204018 1 Gd dyy
55 4.204018 1 Gd dzz 50 3.670182 1 Gd dxx
179 -3.126548 2 Br fxyy 181 -3.126548 2 Br fxzz
Vector 72 Occ=0.000000D+00 E= 3.695418D-01
MO Center= 2.5D-01, 5.3D-08, 5.2D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.694098 1 Gd py 22 2.683748 1 Gd pz
93 -1.880391 1 Gd fxxy 94 -1.873167 1 Gd fxxz
24 1.704572 1 Gd py 25 1.698024 1 Gd pz
88 -1.547548 1 Gd fyyy 89 -1.541602 1 Gd fyyz
90 -1.547547 1 Gd fyzz 91 -1.541602 1 Gd fzzz
Vector 73 Occ=0.000000D+00 E= 3.695418D-01
MO Center= 2.5D-01, -3.2D-10, -6.3D-11, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.683748 1 Gd py 22 -2.694098 1 Gd pz
93 -1.873167 1 Gd fxxy 94 1.880391 1 Gd fxxz
24 1.698024 1 Gd py 25 -1.704572 1 Gd pz
88 -1.541602 1 Gd fyyy 89 1.547547 1 Gd fyyz
90 -1.541602 1 Gd fyzz 91 1.547548 1 Gd fzzz
Vector 74 Occ=0.000000D+00 E= 4.050548D-01
MO Center= 1.3D+00, 3.2D-09, 3.1D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.678215 1 Gd s 136 7.217875 2 Br px
26 5.192585 1 Gd px 123 -4.572320 2 Br s
160 -4.559420 2 Br dxx 8 -3.926977 1 Gd s
59 -2.878508 1 Gd dyy 61 -2.878508 1 Gd dzz
20 -2.438425 1 Gd px 53 2.145107 1 Gd dyy
Vector 75 Occ=0.000000D+00 E= 4.054256D-01
MO Center= 7.4D-01, 7.4D-10, 7.4D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.228754 1 Gd fxyy 97 -1.228754 1 Gd fxzz
179 -0.848392 2 Br fxyy 181 0.848392 2 Br fxzz
163 -0.706477 2 Br dyy 165 0.706477 2 Br dzz
157 0.666620 2 Br dyy 159 -0.666620 2 Br dzz
65 -0.294989 1 Gd fxyy 67 0.294989 1 Gd fxzz
Vector 76 Occ=0.000000D+00 E= 4.054258D-01
MO Center= 7.4D-01, 6.5D-10, 6.5D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.457497 1 Gd fxyz 180 -1.696782 2 Br fxyz
164 -1.412961 2 Br dyz 158 1.333249 2 Br dyz
66 -0.589975 1 Gd fxyz 86 -0.263207 1 Gd fxyz
60 0.226077 1 Gd dyz 170 0.191342 2 Br fxyz
146 -0.172729 2 Br dyz 76 -0.140854 1 Gd fxyz
Vector 77 Occ=0.000000D+00 E= 4.190525D-01
MO Center= 9.5D-01, 4.8D-10, 4.8D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.987485 1 Gd fxyy 97 -0.987485 1 Gd fxzz
157 -0.912979 2 Br dyy 159 0.912979 2 Br dzz
163 0.669349 2 Br dyy 165 -0.669349 2 Br dzz
179 -0.458434 2 Br fxyy 181 0.458434 2 Br fxzz
65 -0.245258 1 Gd fxyy 67 0.245258 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 4.190526D-01
MO Center= 9.5D-01, 3.6D-10, 3.7D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.974982 1 Gd fxyz 158 -1.825951 2 Br dyz
164 1.338691 2 Br dyz 180 -0.916877 2 Br fxyz
66 -0.490519 1 Gd fxyz 146 0.305010 2 Br dyz
60 -0.234907 1 Gd dyz 86 -0.200868 1 Gd fxyz
152 -0.168067 2 Br dyz 170 0.144448 2 Br fxyz
Vector 79 Occ=0.000000D+00 E= 4.259105D-01
MO Center= -7.6D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.772457 1 Gd fyyz 100 -1.588547 1 Gd fyzz
101 -0.590759 1 Gd fzzz 98 0.529462 1 Gd fyyy
69 -0.409737 1 Gd fyyz 70 0.367223 1 Gd fyzz
183 0.365814 2 Br fyyz 184 -0.327857 2 Br fyzz
89 -0.192803 1 Gd fyyz 90 0.172798 1 Gd fyzz
Vector 80 Occ=0.000000D+00 E= 4.259105D-01
MO Center= -7.6D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.772457 1 Gd fyzz 99 1.588546 1 Gd fyyz
98 -0.590759 1 Gd fyyy 101 -0.529462 1 Gd fzzz
70 -0.409737 1 Gd fyzz 69 -0.367223 1 Gd fyyz
184 0.365814 2 Br fyzz 183 0.327857 2 Br fyyz
90 -0.192803 1 Gd fyzz 89 -0.172798 1 Gd fyyz
Vector 81 Occ=0.000000D+00 E= 4.370812D-01
MO Center= 3.3D-01, -3.1D-09, 1.5D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.852448 1 Gd pz 21 2.724294 1 Gd py
28 -1.866336 1 Gd pz 25 -1.840757 1 Gd pz
99 1.802545 1 Gd fyyz 101 1.802601 1 Gd fzzz
27 1.782486 1 Gd py 24 1.758056 1 Gd py
98 -1.721615 1 Gd fyyy 100 -1.721561 1 Gd fyzz
Vector 82 Occ=0.000000D+00 E= 4.370812D-01
MO Center= 3.3D-01, 1.0D-07, 9.8D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.852448 1 Gd py 22 2.724294 1 Gd pz
27 1.866336 1 Gd py 24 1.840757 1 Gd py
98 -1.802601 1 Gd fyyy 100 -1.802545 1 Gd fyzz
28 1.782486 1 Gd pz 25 1.758056 1 Gd pz
99 -1.721561 1 Gd fyyz 101 -1.721614 1 Gd fzzz
Vector 83 Occ=0.000000D+00 E= 4.490661D-01
MO Center= -1.4D+00, -1.4D-07, -1.4D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 24.926793 1 Gd s 56 -9.124396 1 Gd dxx
59 -8.100692 1 Gd dyy 61 -8.100692 1 Gd dzz
53 -4.312516 1 Gd dyy 55 -4.312516 1 Gd dzz
50 -4.220758 1 Gd dxx 20 3.173984 1 Gd px
136 -2.813878 2 Br px 10 -2.341848 1 Gd s
Vector 84 Occ=0.000000D+00 E= 5.355814D-01
MO Center= 8.0D-01, -2.2D-09, -2.2D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.367089 1 Gd px 123 -3.873092 2 Br s
20 3.365793 1 Gd px 95 -2.782114 1 Gd fxyy
97 -2.782114 1 Gd fxzz 130 -2.401903 2 Br px
56 2.318938 1 Gd dxx 23 2.280358 1 Gd px
82 -2.005978 1 Gd fxxx 85 -1.932146 1 Gd fxyy
Vector 85 Occ=0.000000D+00 E= 5.656745D-01
MO Center= 6.2D-01, 9.7D-09, 9.7D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.267028 2 Br fxxy 178 1.265356 2 Br fxxz
131 -0.962177 2 Br py 132 -0.960908 2 Br pz
155 0.954245 2 Br dxy 156 0.952986 2 Br dxz
93 0.894897 1 Gd fxxy 94 0.893717 1 Gd fxxz
161 -0.635678 2 Br dxy 162 -0.634839 2 Br dxz
Vector 86 Occ=0.000000D+00 E= 5.656745D-01
MO Center= 6.2D-01, -9.8D-11, 8.5D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.265356 2 Br fxxy 178 -1.267028 2 Br fxxz
131 -0.960908 2 Br py 132 0.962177 2 Br pz
155 0.952986 2 Br dxy 156 -0.954245 2 Br dxz
93 0.893717 1 Gd fxxy 94 -0.894897 1 Gd fxxz
161 -0.634839 2 Br dxy 162 0.635678 2 Br dxz
Vector 87 Occ=0.000000D+00 E= 5.869161D-01
MO Center= 1.6D+00, -1.5D-10, -1.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.536308 2 Br fyyz 185 -0.845432 2 Br fzzz
99 -0.543844 1 Gd fyyz 173 -0.299395 2 Br fyyz
109 0.238017 1 Gd gxyyz 101 0.181283 1 Gd fzzz
69 0.123635 1 Gd fyyz 175 0.099801 2 Br fzzz
184 -0.083117 2 Br fyzz 111 -0.079342 1 Gd gxzzz
Vector 88 Occ=0.000000D+00 E= 5.869161D-01
MO Center= 1.6D+00, -1.5D-10, -1.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.536308 2 Br fyzz 182 -0.845432 2 Br fyyy
100 -0.543844 1 Gd fyzz 174 -0.299395 2 Br fyzz
110 0.238017 1 Gd gxyzz 98 0.181283 1 Gd fyyy
70 0.123635 1 Gd fyzz 172 0.099801 2 Br fyyy
183 0.083117 2 Br fyyz 108 -0.079342 1 Gd gxyyy
Vector 89 Occ=0.000000D+00 E= 6.832547D-01
MO Center= 8.5D-01, 3.6D-11, 3.5D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.916181 2 Br fxyy 181 -1.916181 2 Br fxzz
95 1.309411 1 Gd fxyy 97 -1.309411 1 Gd fxzz
105 -0.283300 1 Gd gxxyy 107 0.283300 1 Gd gxxzz
65 -0.265073 1 Gd fxyy 67 0.265073 1 Gd fxzz
163 -0.243272 2 Br dyy 165 0.243272 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 6.832548D-01
MO Center= 8.5D-01, 7.9D-11, 7.8D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.832362 2 Br fxyz 96 2.618823 1 Gd fxyz
106 -0.566585 1 Gd gxxyz 66 -0.530145 1 Gd fxyz
164 -0.486545 2 Br dyz 60 0.477442 1 Gd dyz
170 -0.344993 2 Br fxyz 158 0.229470 2 Br dyz
54 -0.223705 1 Gd dyz 113 0.194640 1 Gd gyyyz
Vector 91 Occ=0.000000D+00 E= 7.609216D-01
MO Center= 2.1D-01, 5.0D-08, 5.0D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.295442 2 Br s 56 3.791740 1 Gd dxx
26 3.636606 1 Gd px 160 -3.501834 2 Br dxx
163 -3.259789 2 Br dyy 165 -3.259789 2 Br dzz
122 3.052723 2 Br s 136 3.036579 2 Br px
154 -2.772904 2 Br dxx 121 -2.326436 2 Br s
Vector 92 Occ=0.000000D+00 E= 7.821340D-01
MO Center= 1.7D+00, -3.1D-08, -3.1D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.347600 2 Br py 132 7.214126 2 Br pz
182 -3.972859 2 Br fyyy 184 -3.972859 2 Br fyzz
183 -3.900689 2 Br fyyz 185 -3.900690 2 Br fzzz
128 3.859390 2 Br py 129 3.789282 2 Br pz
137 3.627689 2 Br py 138 3.561790 2 Br pz
Vector 93 Occ=0.000000D+00 E= 7.821340D-01
MO Center= 1.7D+00, 2.0D-10, -4.0D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.347600 2 Br pz 131 7.214126 2 Br py
183 3.972859 2 Br fyyz 185 3.972859 2 Br fzzz
182 -3.900690 2 Br fyyy 184 -3.900689 2 Br fyzz
129 -3.859390 2 Br pz 128 3.789282 2 Br py
138 -3.627689 2 Br pz 137 3.561790 2 Br py
Vector 94 Occ=0.000000D+00 E= 8.161304D-01
MO Center= 1.9D+00, -2.6D-08, -2.6D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.041737 2 Br s 130 -7.898473 2 Br px
123 7.297339 2 Br s 136 -6.016250 2 Br px
176 4.916609 2 Br fxxx 127 -4.135884 2 Br px
179 3.837360 2 Br fxyy 181 3.837360 2 Br fxzz
121 -3.643438 2 Br s 26 -3.191084 1 Gd px
Vector 95 Occ=0.000000D+00 E= 8.911287D-01
MO Center= 5.0D-01, 1.3D-08, 1.3D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 2.503176 2 Br fxxy 178 2.489306 2 Br fxxz
93 -2.215792 1 Gd fxxy 94 -2.203514 1 Gd fxxz
161 -1.436119 2 Br dxy 57 -1.425676 1 Gd dxy
162 -1.428162 2 Br dxz 58 -1.417776 1 Gd dxz
131 -0.804162 2 Br py 132 -0.799706 2 Br pz
Vector 96 Occ=0.000000D+00 E= 8.911287D-01
MO Center= 5.0D-01, -1.4D-10, 4.0D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.503176 2 Br fxxz 177 2.489306 2 Br fxxy
94 2.215792 1 Gd fxxz 93 -2.203514 1 Gd fxxy
162 1.436119 2 Br dxz 58 1.425676 1 Gd dxz
161 -1.428162 2 Br dxy 57 -1.417776 1 Gd dxy
132 0.804162 2 Br pz 131 -0.799706 2 Br py
Vector 97 Occ=0.000000D+00 E= 9.054334D-01
MO Center= 1.1D+00, -5.2D-09, -5.4D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.515195 2 Br px 160 -6.885498 2 Br dxx
26 6.010387 1 Gd px 179 -5.959367 2 Br fxyy
181 -5.959367 2 Br fxzz 130 5.459686 2 Br px
56 4.116872 1 Gd dxx 123 4.113864 2 Br s
50 3.709391 1 Gd dxx 53 3.489393 1 Gd dyy
Vector 98 Occ=0.000000D+00 E= 1.045799D+00
MO Center= 5.3D-01, 1.2D-08, 1.2D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.853186 2 Br px 8 7.178727 1 Gd s
26 -5.704414 1 Gd px 53 -5.636664 1 Gd dyy
55 -5.636664 1 Gd dzz 123 5.184909 2 Br s
50 -4.714856 1 Gd dxx 56 -4.480263 1 Gd dxx
92 -4.402298 1 Gd fxxx 9 -3.964673 1 Gd s
Vector 99 Occ=0.000000D+00 E= 1.420021D+00
MO Center= -8.6D-01, -5.8D-10, -5.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 100 Occ=0.000000D+00 E= 1.420021D+00
MO Center= -8.6D-01, -5.6D-10, -5.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.347549 1 Gd gyyzz 112 -0.783912 1 Gd gyyyy
116 -0.783912 1 Gd gzzzz 8 -0.119657 1 Gd s
50 0.105414 1 Gd dxx 9 0.092839 1 Gd s
53 0.077353 1 Gd dyy 55 0.077353 1 Gd dzz
102 -0.072481 1 Gd gxxxx 105 -0.070122 1 Gd gxxyy
Vector 101 Occ=0.000000D+00 E= 1.422999D+00
MO Center= -1.4D-01, 6.9D-08, 6.9D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.339846 1 Gd s 50 -6.365741 1 Gd dxx
9 -5.346090 1 Gd s 114 5.192614 1 Gd gyyzz
53 -4.494577 1 Gd dyy 55 -4.494577 1 Gd dzz
102 4.422462 1 Gd gxxxx 105 3.843039 1 Gd gxxyy
107 3.843039 1 Gd gxxzz 20 3.360459 1 Gd px
Vector 102 Occ=0.000000D+00 E= 1.432799D+00
MO Center= -8.3D-01, -2.0D-10, -2.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.636318 1 Gd gxyyz 110 2.685294 1 Gd gxyzz
111 -1.878761 1 Gd gxzzz 108 -0.895092 1 Gd gxyyy
173 -0.228221 2 Br fyyz 174 -0.108731 2 Br fyzz
175 0.076072 2 Br fzzz 172 0.036243 2 Br fyyy
Vector 103 Occ=0.000000D+00 E= 1.432799D+00
MO Center= -8.3D-01, -2.1D-10, -2.0D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.636318 1 Gd gxyzz 109 -2.685294 1 Gd gxyyz
108 -1.878761 1 Gd gxyyy 111 0.895092 1 Gd gxzzz
174 -0.228221 2 Br fyzz 173 0.108731 2 Br fyyz
172 0.076072 2 Br fyyy 175 -0.036243 2 Br fzzz
Vector 104 Occ=0.000000D+00 E= 1.477555D+00
MO Center= -5.9D-01, 3.3D-10, 3.3D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.260513 1 Gd gxxyy 107 -3.260512 1 Gd gxxzz
112 -0.556448 1 Gd gyyyy 116 0.556448 1 Gd gzzzz
179 0.342790 2 Br fxyy 181 -0.342790 2 Br fxzz
151 -0.243808 2 Br dyy 153 0.243808 2 Br dzz
169 0.227367 2 Br fxyy 171 -0.227367 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 1.477555D+00
MO Center= -5.9D-01, 8.7D-11, 9.8D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.521055 1 Gd gxxyz 113 -1.112865 1 Gd gyyyz
115 -1.112865 1 Gd gyzzz 180 0.685580 2 Br fxyz
152 -0.487618 2 Br dyz 170 0.454735 2 Br fxyz
158 0.370159 2 Br dyz 164 -0.265032 2 Br dyz
96 0.254065 1 Gd fxyz 86 0.205914 1 Gd fxyz
Vector 106 Occ=0.000000D+00 E= 1.496811D+00
MO Center= -3.0D-01, 1.4D-07, 1.4D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.747652 1 Gd gxxxy 104 2.736393 1 Gd gxxxz
131 2.174602 2 Br py 132 2.165691 2 Br pz
24 2.096193 1 Gd py 25 2.087603 1 Gd pz
21 2.038503 1 Gd py 22 2.030150 1 Gd pz
177 -1.956892 2 Br fxxy 178 -1.948873 2 Br fxxz
Vector 107 Occ=0.000000D+00 E= 1.496811D+00
MO Center= -3.0D-01, -1.5D-09, -3.5D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.736393 1 Gd gxxxy 104 -2.747652 1 Gd gxxxz
131 2.165691 2 Br py 132 -2.174602 2 Br pz
24 2.087603 1 Gd py 25 -2.096193 1 Gd pz
21 2.030150 1 Gd py 22 -2.038503 1 Gd pz
177 -1.948873 2 Br fxxy 178 1.956892 2 Br fxxz
Vector 108 Occ=0.000000D+00 E= 1.505094D+00
MO Center= -7.9D-01, -6.8D-08, -6.9D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.415832 1 Gd s 9 -10.815236 1 Gd s
105 9.027618 1 Gd gxxyy 107 9.027618 1 Gd gxxzz
53 -7.651793 1 Gd dyy 55 -7.651793 1 Gd dzz
114 7.542669 1 Gd gyyzz 122 7.423901 2 Br s
50 -6.409330 1 Gd dxx 59 3.837686 1 Gd dyy
Vector 109 Occ=0.000000D+00 E= 1.599426D+00
MO Center= -4.8D-01, 2.9D-07, 2.9D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.627739 1 Gd px 20 8.948137 1 Gd px
122 8.194442 2 Br s 82 -6.723686 1 Gd fxxx
85 -6.747126 1 Gd fxyy 87 -6.747126 1 Gd fxzz
92 -5.677794 1 Gd fxxx 9 5.469674 1 Gd s
95 -5.432061 1 Gd fxyy 97 -5.432061 1 Gd fxzz
Vector 110 Occ=0.000000D+00 E= 1.612713D+00
MO Center= -8.6D-01, -3.3D-07, -3.5D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 9.450998 1 Gd pz 24 8.978334 1 Gd py
22 7.798195 1 Gd pz 21 7.408191 1 Gd py
84 -5.832544 1 Gd fxxz 89 -5.729425 1 Gd fyyz
91 -5.729425 1 Gd fzzz 83 -5.540846 1 Gd fxxy
88 -5.442885 1 Gd fyyy 90 -5.442885 1 Gd fyzz
Vector 111 Occ=0.000000D+00 E= 1.612713D+00
MO Center= -8.6D-01, -7.9D-09, 1.0D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.450998 1 Gd py 25 -8.978334 1 Gd pz
21 7.798195 1 Gd py 22 -7.408191 1 Gd pz
83 -5.832544 1 Gd fxxy 88 -5.729425 1 Gd fyyy
90 -5.729425 1 Gd fyzz 84 5.540846 1 Gd fxxz
89 5.442885 1 Gd fyyz 91 5.442885 1 Gd fzzz
Vector 112 Occ=0.000000D+00 E= 1.675164D+00
MO Center= -6.2D-01, -1.7D-09, -1.7D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.252318 1 Gd dyy 49 -1.252318 1 Gd dzz
53 -0.662735 1 Gd dyy 55 0.662735 1 Gd dzz
151 0.429174 2 Br dyy 153 -0.429174 2 Br dzz
157 -0.392391 2 Br dyy 159 0.392391 2 Br dzz
59 0.389472 1 Gd dyy 61 -0.389472 1 Gd dzz
Vector 113 Occ=0.000000D+00 E= 1.675165D+00
MO Center= -6.2D-01, -1.5D-09, -1.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.504647 1 Gd dyz 54 -1.325520 1 Gd dyz
152 0.858351 2 Br dyz 158 -0.784785 2 Br dyz
60 0.778946 1 Gd dyz 36 -0.665820 1 Gd dyz
113 -0.665356 1 Gd gyyyz 115 -0.665356 1 Gd gyzzz
42 -0.557331 1 Gd dyz 170 -0.270289 2 Br fxyz
Vector 114 Occ=0.000000D+00 E= 1.683176D+00
MO Center= 4.0D-01, -1.7D-08, -1.7D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -1.332695 2 Br dxy 150 -1.329640 2 Br dxz
24 1.316511 1 Gd py 25 1.313493 1 Gd pz
155 1.259820 2 Br dxy 156 1.256933 2 Br dxz
21 1.131185 1 Gd py 22 1.128592 1 Gd pz
45 1.104040 1 Gd dxy 46 1.101509 1 Gd dxz
Vector 115 Occ=0.000000D+00 E= 1.683176D+00
MO Center= 4.0D-01, -1.3D-10, -1.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -1.329640 2 Br dxy 150 1.332695 2 Br dxz
24 1.313493 1 Gd py 25 -1.316511 1 Gd pz
155 1.256933 2 Br dxy 156 -1.259820 2 Br dxz
21 1.128592 1 Gd py 22 -1.131185 1 Gd pz
45 1.101509 1 Gd dxy 46 -1.104040 1 Gd dxz
Vector 116 Occ=0.000000D+00 E= 1.757984D+00
MO Center= 1.3D+00, -3.1D-10, -3.1D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.558429 2 Br dyz 158 -2.553311 2 Br dyz
106 2.381057 1 Gd gxxyz 164 1.081415 2 Br dyz
54 -0.835612 1 Gd dyz 113 0.820616 1 Gd gyyyz
115 0.820616 1 Gd gyzzz 146 -0.743316 2 Br dyz
48 -0.505723 1 Gd dyz 60 -0.326561 1 Gd dyz
Vector 117 Occ=0.000000D+00 E= 1.757984D+00
MO Center= 1.3D+00, -2.8D-10, -2.8D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.279215 2 Br dyy 153 -1.279215 2 Br dzz
157 -1.276656 2 Br dyy 159 1.276656 2 Br dzz
105 1.190526 1 Gd gxxyy 107 -1.190526 1 Gd gxxzz
163 0.540708 2 Br dyy 165 -0.540708 2 Br dzz
53 -0.417803 1 Gd dyy 55 0.417803 1 Gd dzz
Vector 118 Occ=0.000000D+00 E= 1.787237D+00
MO Center= 1.7D+00, -6.3D-12, -2.4D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.432775 2 Br fyyz 183 -2.304653 2 Br fyyz
175 -1.144269 2 Br fzzz 185 0.768208 2 Br fzzz
109 0.655234 1 Gd gxyyz 111 -0.218405 1 Gd gxzzz
89 0.150350 1 Gd fyyz 174 -0.083590 2 Br fyzz
69 -0.060539 1 Gd fyyz 184 0.056120 2 Br fyzz
Vector 119 Occ=0.000000D+00 E= 1.787237D+00
MO Center= 1.7D+00, -1.7D-12, -7.3D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.432775 2 Br fyzz 184 -2.304653 2 Br fyzz
172 -1.144269 2 Br fyyy 182 0.768208 2 Br fyyy
110 0.655234 1 Gd gxyzz 108 -0.218405 1 Gd gxyyy
90 0.150350 1 Gd fyzz 173 0.083590 2 Br fyyz
70 -0.060539 1 Gd fyzz 183 -0.056120 2 Br fyyz
Vector 120 Occ=0.000000D+00 E= 1.798816D+00
MO Center= 1.6D+00, -1.7D-07, -1.7D-07, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 66.122889 2 Br s 121 -21.291406 2 Br s
154 -20.694134 2 Br dxx 157 -19.643105 2 Br dyy
159 -19.643105 2 Br dzz 123 17.785907 2 Br s
160 -12.536922 2 Br dxx 163 -11.623715 2 Br dyy
165 -11.623715 2 Br dzz 8 -4.685329 1 Gd s
Vector 121 Occ=0.000000D+00 E= 1.813605D+00
MO Center= 1.6D+00, 2.9D-10, 2.9D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.834061 2 Br fxyy 171 -2.834061 2 Br fxzz
179 -2.075605 2 Br fxyy 181 2.075605 2 Br fxzz
105 -0.550844 1 Gd gxxyy 107 0.550844 1 Gd gxxzz
85 -0.279958 1 Gd fxyy 87 0.279958 1 Gd fxzz
95 -0.149986 1 Gd fxyy 97 0.149986 1 Gd fxzz
Vector 122 Occ=0.000000D+00 E= 1.813605D+00
MO Center= 1.6D+00, 2.5D-10, 2.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.668123 2 Br fxyz 180 -4.151210 2 Br fxyz
106 -1.101693 1 Gd gxxyz 86 -0.559917 1 Gd fxyz
96 -0.299972 1 Gd fxyz 66 0.250987 1 Gd fxyz
60 -0.183889 1 Gd dyz 76 0.140798 1 Gd fxyz
164 0.137890 2 Br dyz 48 0.124431 1 Gd dyz
Vector 123 Occ=0.000000D+00 E= 1.861724D+00
MO Center= 5.9D-01, 6.2D-08, 6.2D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.265797 2 Br s 154 -7.113945 2 Br dxx
123 6.542925 2 Br s 20 6.323862 1 Gd px
121 -6.187988 2 Br s 23 5.912803 1 Gd px
130 5.874786 2 Br px 157 -5.085071 2 Br dyy
159 -5.085071 2 Br dzz 82 -4.664187 1 Gd fxxx
Vector 124 Occ=0.000000D+00 E= 1.894909D+00
MO Center= 1.0D+00, -2.6D-08, -2.6D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.931228 1 Gd dxy 52 2.912845 1 Gd dxz
103 -2.542131 1 Gd gxxxy 104 -2.526188 1 Gd gxxxz
108 -2.530317 1 Gd gxyyy 110 -2.530315 1 Gd gxyzz
109 -2.514447 1 Gd gxyyz 111 -2.514448 1 Gd gxzzz
167 -2.257057 2 Br fxxy 177 2.267646 2 Br fxxy
Vector 125 Occ=0.000000D+00 E= 1.894909D+00
MO Center= 1.0D+00, -1.5D-10, -5.3D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.931228 1 Gd dxz 51 2.912845 1 Gd dxy
104 2.542131 1 Gd gxxxz 103 -2.526188 1 Gd gxxxy
109 2.530315 1 Gd gxyyz 111 2.530317 1 Gd gxzzz
108 -2.514448 1 Gd gxyyy 110 -2.514447 1 Gd gxyzz
168 2.257057 2 Br fxxz 178 -2.267646 2 Br fxxz
Vector 126 Occ=0.000000D+00 E= 1.959562D+00
MO Center= 8.6D-01, 5.4D-08, 5.3D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.888099 1 Gd gxxxy 104 2.865114 1 Gd gxxxz
51 -2.282718 1 Gd dxy 52 -2.264551 1 Gd dxz
155 1.524413 2 Br dxy 156 1.512281 2 Br dxz
167 -1.370871 2 Br fxxy 168 -1.359961 2 Br fxxz
108 1.245860 1 Gd gxyyy 110 1.245860 1 Gd gxyzz
Vector 127 Occ=0.000000D+00 E= 1.959562D+00
MO Center= 8.6D-01, -7.9D-10, 2.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.888099 1 Gd gxxxz 103 2.865114 1 Gd gxxxy
52 2.282718 1 Gd dxz 51 -2.264551 1 Gd dxy
156 -1.524413 2 Br dxz 155 1.512281 2 Br dxy
168 1.370871 2 Br fxxz 167 -1.359961 2 Br fxxy
109 -1.245860 1 Gd gxyyz 111 -1.245860 1 Gd gxzzz
Vector 128 Occ=0.000000D+00 E= 2.057125D+00
MO Center= 1.3D+00, -1.8D-08, -1.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.838888 2 Br s 130 -9.789390 2 Br px
136 -8.641066 2 Br px 8 7.144319 1 Gd s
121 -6.958994 2 Br s 157 -6.652706 2 Br dyy
159 -6.652706 2 Br dzz 123 6.510766 2 Br s
179 6.491274 2 Br fxyy 181 6.491274 2 Br fxzz
Vector 129 Occ=0.000000D+00 E= 2.114798D+00
MO Center= 1.7D+00, -7.8D-10, -8.4D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.301656 2 Br pz 131 17.985710 2 Br py
129 11.065508 2 Br pz 128 10.311085 2 Br py
135 -6.498878 2 Br pz 183 -6.298845 2 Br fyyz
185 -6.298846 2 Br fzzz 178 -6.171455 2 Br fxxz
134 -6.055798 2 Br py 182 -5.869404 2 Br fyyy
Vector 130 Occ=0.000000D+00 E= 2.114798D+00
MO Center= 1.7D+00, 1.7D-10, -1.6D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 19.301656 2 Br py 132 -17.985710 2 Br pz
128 11.065508 2 Br py 129 -10.311085 2 Br pz
134 -6.498878 2 Br py 182 -6.298846 2 Br fyyy
184 -6.298845 2 Br fyzz 177 -6.171455 2 Br fxxy
135 6.055798 2 Br pz 183 5.869403 2 Br fyyz
Vector 131 Occ=0.000000D+00 E= 2.156771D+00
MO Center= -8.6D-01, 3.1D-10, 3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.067267 1 Gd fyyz 99 -1.631031 1 Gd fyyz
91 -1.022395 1 Gd fzzz 69 -0.987975 1 Gd fyyz
90 0.686679 1 Gd fyzz 79 -0.630182 1 Gd fyyz
101 0.543681 1 Gd fzzz 100 -0.365144 1 Gd fyzz
71 0.329325 1 Gd fzzz 88 -0.228887 1 Gd fyyy
Vector 132 Occ=0.000000D+00 E= 2.156771D+00
MO Center= -8.6D-01, 2.9D-10, 3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.067267 1 Gd fyzz 100 -1.631031 1 Gd fyzz
88 -1.022395 1 Gd fyyy 70 -0.987975 1 Gd fyzz
89 -0.686679 1 Gd fyyz 80 -0.630182 1 Gd fyzz
98 0.543681 1 Gd fyyy 99 0.365144 1 Gd fyyz
68 0.329325 1 Gd fyyy 91 0.228887 1 Gd fzzz
Vector 133 Occ=0.000000D+00 E= 2.214995D+00
MO Center= -8.1D-01, 2.5D-10, 2.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.162386 1 Gd fxyz 96 -3.094213 1 Gd fxyz
66 -1.627785 1 Gd fxyz 180 -1.330877 2 Br fxyz
76 -1.025300 1 Gd fxyz 170 0.967571 2 Br fxyz
106 -0.490823 1 Gd gxxyz 113 0.248668 1 Gd gyyyz
115 0.248668 1 Gd gyzzz 54 -0.184686 1 Gd dyz
Vector 134 Occ=0.000000D+00 E= 2.214995D+00
MO Center= -8.1D-01, 2.7D-10, 2.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.581193 1 Gd fxyy 87 -2.581193 1 Gd fxzz
95 -1.547106 1 Gd fxyy 97 1.547106 1 Gd fxzz
65 -0.813893 1 Gd fxyy 67 0.813893 1 Gd fxzz
179 -0.665438 2 Br fxyy 181 0.665438 2 Br fxzz
75 -0.512651 1 Gd fxyy 77 0.512651 1 Gd fxzz
Vector 135 Occ=0.000000D+00 E= 2.328192D+00
MO Center= 8.0D-01, 4.1D-08, 4.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.238314 2 Br s 130 14.905894 2 Br px
121 -11.737819 2 Br s 157 -11.253423 2 Br dyy
159 -11.253423 2 Br dzz 123 9.094926 2 Br s
127 8.545922 2 Br px 154 -8.470265 2 Br dxx
160 -7.304637 2 Br dxx 176 -7.014648 2 Br fxxx
Vector 136 Occ=0.000000D+00 E= 2.377057D+00
MO Center= -8.3D-01, -3.2D-08, -3.2D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.889614 1 Gd dxy 52 2.879869 1 Gd dxz
103 -2.613749 1 Gd gxxxy 104 -2.604934 1 Gd gxxxz
93 -2.368771 1 Gd fxxy 94 -2.360783 1 Gd fxxz
83 2.109458 1 Gd fxxy 84 2.102343 1 Gd fxxz
108 -1.459793 1 Gd gxyyy 109 -1.454870 1 Gd gxyyz
Vector 137 Occ=0.000000D+00 E= 2.377057D+00
MO Center= -8.3D-01, 3.1D-10, -4.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.879869 1 Gd dxy 52 -2.889614 1 Gd dxz
103 -2.604934 1 Gd gxxxy 104 2.613749 1 Gd gxxxz
93 -2.360783 1 Gd fxxy 94 2.368771 1 Gd fxxz
83 2.102343 1 Gd fxxy 84 -2.109458 1 Gd fxxz
108 -1.454870 1 Gd gxyyy 109 1.459793 1 Gd gxyyz
Vector 138 Occ=0.000000D+00 E= 2.416663D+00
MO Center= -1.9D-01, 2.1D-08, 2.1D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.795475 2 Br s 130 9.112098 2 Br px
127 5.296864 2 Br px 154 -3.925649 2 Br dxx
123 3.318792 2 Br s 133 -3.260613 2 Br px
179 -3.089318 2 Br fxyy 181 -3.089318 2 Br fxzz
121 -2.946928 2 Br s 169 -2.745873 2 Br fxyy
Vector 139 Occ=0.000000D+00 E= 2.661532D+00
MO Center= 2.3D-01, 9.2D-10, 1.1D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.859650 2 Br px 122 15.060830 2 Br s
127 11.303934 2 Br px 136 7.449240 2 Br px
53 6.924902 1 Gd dyy 55 6.924902 1 Gd dzz
114 -6.734607 1 Gd gyyzz 154 -6.623786 2 Br dxx
133 -6.580556 2 Br px 169 -6.339184 2 Br fxyy
Vector 140 Occ=0.000000D+00 E= 3.578766D+00
MO Center= -8.6D-01, -1.7D-08, -1.7D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.618937 1 Gd gyyzz 105 16.579261 1 Gd gxxyy
107 16.579261 1 Gd gxxzz 53 -12.897737 1 Gd dyy
55 -12.897737 1 Gd dzz 50 -9.767596 1 Gd dxx
112 9.309281 1 Gd gyyyy 116 9.309281 1 Gd gzzzz
6 7.967871 1 Gd s 9 -7.454722 1 Gd s
Vector 141 Occ=0.000000D+00 E= 3.781691D+00
MO Center= -8.8D-01, -4.6D-10, -4.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.480760 1 Gd dyz 106 -39.197096 1 Gd gxxyz
113 -39.248805 1 Gd gyyyz 115 -39.248805 1 Gd gyzzz
48 -16.867402 1 Gd dyz 42 3.254885 1 Gd dyz
60 -2.463296 1 Gd dyz 164 0.326840 2 Br dyz
158 -0.274968 2 Br dyz 36 -0.261555 1 Gd dyz
Vector 142 Occ=0.000000D+00 E= 3.781711D+00
MO Center= -8.8D-01, -1.1D-10, -1.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.240371 1 Gd dyy 55 -31.240371 1 Gd dzz
105 -19.598545 1 Gd gxxyy 107 19.598545 1 Gd gxxzz
112 -19.624396 1 Gd gyyyy 116 19.624396 1 Gd gzzzz
47 -8.433697 1 Gd dyy 49 8.433697 1 Gd dzz
41 1.627439 1 Gd dyy 43 -1.627439 1 Gd dzz
Vector 143 Occ=0.000000D+00 E= 4.149789D+00
MO Center= 7.0D-01, -2.0D-07, -2.0D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 28.185902 1 Gd px 130 19.201810 2 Br px
85 -14.681308 1 Gd fxyy 87 -14.681308 1 Gd fxzz
82 -14.444137 1 Gd fxxx 127 10.320511 2 Br px
17 -9.520960 1 Gd px 169 -6.973318 2 Br fxyy
171 -6.973318 2 Br fxzz 166 -6.812693 2 Br fxxx
Vector 144 Occ=0.000000D+00 E= 4.186767D+00
MO Center= -1.2D+00, 1.7D-07, 1.7D-07, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 30.031899 1 Gd pz 21 29.719422 1 Gd py
52 19.955467 1 Gd dxz 51 19.747834 1 Gd dxy
84 -15.409455 1 Gd fxxz 89 -15.333302 1 Gd fyyz
91 -15.333302 1 Gd fzzz 83 -15.249122 1 Gd fxxy
88 -15.173762 1 Gd fyyy 90 -15.173762 1 Gd fyzz
Vector 145 Occ=0.000000D+00 E= 4.186767D+00
MO Center= -1.2D+00, 6.4D-10, -1.0D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 30.031901 1 Gd py 22 -29.719424 1 Gd pz
51 19.955465 1 Gd dxy 52 -19.747832 1 Gd dxz
83 -15.409456 1 Gd fxxy 88 -15.333303 1 Gd fyyy
90 -15.333303 1 Gd fyzz 84 15.249123 1 Gd fxxz
89 15.173763 1 Gd fyyz 91 15.173763 1 Gd fzzz
Vector 146 Occ=0.000000D+00 E= 4.192940D+00
MO Center= 1.3D+00, 1.1D-07, 1.2D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 24.469547 2 Br pz 131 23.977268 2 Br py
52 -13.519860 1 Gd dxz 51 -13.247867 1 Gd dxy
129 13.079548 2 Br pz 128 12.816413 2 Br py
22 11.569116 1 Gd pz 21 11.336368 1 Gd py
168 -8.941110 2 Br fxxz 173 -8.833363 2 Br fyyz
Vector 147 Occ=0.000000D+00 E= 4.192940D+00
MO Center= 1.3D+00, 1.1D-09, -1.2D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 24.469547 2 Br py 132 -23.977269 2 Br pz
51 -13.519863 1 Gd dxy 52 13.247870 1 Gd dxz
128 13.079548 2 Br py 129 -12.816414 2 Br pz
21 11.569111 1 Gd py 22 -11.336363 1 Gd pz
167 -8.941111 2 Br fxxy 172 -8.833363 2 Br fyyy
Vector 148 Occ=0.000000D+00 E= 4.289565D+00
MO Center= -3.2D-01, -8.1D-08, -8.1D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.859646 1 Gd px 82 -18.977869 1 Gd fxxx
85 -18.772073 1 Gd fxyy 87 -18.772073 1 Gd fxzz
17 -12.214706 1 Gd px 50 9.646152 1 Gd dxx
23 6.410648 1 Gd px 114 6.316954 1 Gd gyyzz
102 -5.682410 1 Gd gxxxx 122 5.082189 2 Br s
Vector 149 Occ=0.000000D+00 E= 4.371574D+00
MO Center= -1.3D-01, 9.0D-11, -7.8D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -39.392971 1 Gd dxz 51 39.144408 1 Gd dxy
109 24.730106 1 Gd gxyyz 111 24.730108 1 Gd gxzzz
108 -24.574064 1 Gd gxyyy 110 -24.574063 1 Gd gxyzz
104 24.263517 1 Gd gxxxz 103 -24.110418 1 Gd gxxxy
132 -13.164097 2 Br pz 131 13.081034 2 Br py
Vector 150 Occ=0.000000D+00 E= 4.371574D+00
MO Center= -1.3D-01, -1.8D-08, -1.8D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.392971 1 Gd dxy 52 39.144407 1 Gd dxz
108 -24.730108 1 Gd gxyyy 110 -24.730106 1 Gd gxyzz
109 -24.574063 1 Gd gxyyz 111 -24.574064 1 Gd gxzzz
103 -24.263517 1 Gd gxxxy 104 -24.110418 1 Gd gxxxz
131 13.164097 2 Br py 132 13.081034 2 Br pz
Vector 151 Occ=0.000000D+00 E= 4.500653D+00
MO Center= 1.7D+00, 1.5D-08, 1.5D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 44.016698 2 Br px 127 23.762669 2 Br px
166 -15.364975 2 Br fxxx 169 -15.348186 2 Br fxyy
171 -15.348186 2 Br fxzz 122 12.558534 2 Br s
179 -12.437446 2 Br fxyy 181 -12.437446 2 Br fxzz
176 -11.929251 2 Br fxxx 20 -11.435726 1 Gd px
Vector 152 Occ=0.000000D+00 E= 5.199707D+00
MO Center= -5.6D-01, 3.0D-09, 3.0D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.325264 1 Gd dxx 102 -21.495597 1 Gd gxxxx
114 16.362492 1 Gd gyyzz 105 -14.069819 1 Gd gxxyy
107 -14.069819 1 Gd gxxzz 53 -11.566284 1 Gd dyy
55 -11.566284 1 Gd dzz 20 -8.320920 1 Gd px
112 8.181249 1 Gd gyyyy 116 8.181249 1 Gd gzzzz
Vector 153 Occ=0.000000D+00 E= 6.983673D+00
MO Center= -8.6D-01, -8.9D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.727457 1 Gd fyzz 79 2.620142 1 Gd fyyz
90 -1.885157 1 Gd fyzz 89 -1.810984 1 Gd fyyz
70 -1.505127 1 Gd fyzz 69 -1.445907 1 Gd fyyz
78 -0.909161 1 Gd fyyy 81 -0.873389 1 Gd fzzz
88 0.628362 1 Gd fyyy 91 0.603638 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 6.983673D+00
MO Center= -8.6D-01, -8.9D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.727457 1 Gd fyyz 80 -2.620142 1 Gd fyzz
89 -1.885157 1 Gd fyyz 90 1.810984 1 Gd fyzz
69 -1.505127 1 Gd fyyz 70 1.445907 1 Gd fyzz
81 -0.909161 1 Gd fzzz 78 0.873389 1 Gd fyyy
91 0.628362 1 Gd fzzz 88 -0.603638 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.014377D+00
MO Center= -8.6D-01, -6.1D-10, -6.1D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.201771 1 Gd fxyz 86 -4.356112 1 Gd fxyz
66 -3.404147 1 Gd fxyz 96 1.508362 1 Gd fxyz
180 0.325257 2 Br fxyz 170 -0.142975 2 Br fxyz
106 0.128816 1 Gd gxxyz 164 -0.080619 2 Br dyz
42 0.057128 1 Gd dyz 60 0.052988 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.014379D+00
MO Center= -8.6D-01, -5.4D-10, -5.4D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.100885 1 Gd fxyy 77 -3.100885 1 Gd fxzz
85 -2.178056 1 Gd fxyy 87 2.178056 1 Gd fxzz
65 -1.702074 1 Gd fxyy 67 1.702074 1 Gd fxzz
95 0.754181 1 Gd fxyy 97 -0.754181 1 Gd fxzz
179 0.162629 2 Br fxyy 181 -0.162629 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.106836D+00
MO Center= -9.1D-01, 2.5D-09, 2.5D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.802953 1 Gd fxxy 74 2.801137 1 Gd fxxz
83 -2.027546 1 Gd fxxy 84 -2.026233 1 Gd fxxz
63 -1.512493 1 Gd fxxy 64 -1.511513 1 Gd fxxz
93 1.025991 1 Gd fxxy 94 1.025327 1 Gd fxxz
78 -0.701504 1 Gd fyyy 79 -0.701067 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.106836D+00
MO Center= -9.1D-01, 5.9D-11, 4.6D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.801137 1 Gd fxxy 74 -2.802953 1 Gd fxxz
83 -2.026233 1 Gd fxxy 84 2.027546 1 Gd fxxz
63 -1.511513 1 Gd fxxy 64 1.512493 1 Gd fxxz
93 1.025327 1 Gd fxxy 94 -1.025991 1 Gd fxxz
78 -0.701050 1 Gd fyyy 79 0.701521 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.177714D+00
MO Center= -9.3D-01, -1.9D-09, -1.9D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.445793 1 Gd fxyy 77 2.445793 1 Gd fxzz
122 2.419201 2 Br s 85 -2.129444 1 Gd fxyy
87 -2.129444 1 Gd fxzz 72 -1.629650 1 Gd fxxx
26 -1.482585 1 Gd px 65 -1.301306 1 Gd fxyy
67 -1.301306 1 Gd fxzz 136 -1.287766 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.501587D+00
MO Center= -8.7D-01, 9.4D-10, 9.4D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.164296 1 Gd dyz 106 -8.710479 1 Gd gxxyz
113 -8.717104 1 Gd gyyyz 115 -8.717104 1 Gd gyzzz
48 -7.434507 1 Gd dyz 42 5.581155 1 Gd dyz
36 -2.513760 1 Gd dyz 60 -0.928163 1 Gd dyz
164 0.139764 2 Br dyz 158 -0.099006 2 Br dyz
Vector 161 Occ=0.000000D+00 E= 7.501588D+00
MO Center= -8.7D-01, 9.2D-10, 9.1D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.582192 1 Gd dyy 55 -7.582192 1 Gd dzz
105 -4.355267 1 Gd gxxyy 107 4.355267 1 Gd gxxzz
112 -4.358580 1 Gd gyyyy 116 4.358580 1 Gd gzzzz
47 -3.717265 1 Gd dyy 49 3.717265 1 Gd dzz
41 2.790580 1 Gd dyy 43 -2.790580 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 7.805758D+00
MO Center= -8.8D-01, 1.5D-07, 1.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.910571 1 Gd s 8 -24.065213 1 Gd s
114 17.226038 1 Gd gyyzz 105 16.199413 1 Gd gxxyy
107 16.199413 1 Gd gxxzz 47 10.300638 1 Gd dyy
49 10.300638 1 Gd dzz 44 9.502149 1 Gd dxx
53 -9.124901 1 Gd dyy 55 -9.124901 1 Gd dzz
Vector 163 Occ=0.000000D+00 E= 7.836484D+00
MO Center= -8.0D-01, -1.0D-07, -1.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.354543 1 Gd dxy 52 18.350582 1 Gd dxz
108 -10.947724 1 Gd gxyyy 109 -10.945361 1 Gd gxyyz
110 -10.947724 1 Gd gxyzz 111 -10.945361 1 Gd gxzzz
103 -10.600452 1 Gd gxxxy 104 -10.598164 1 Gd gxxxz
45 -7.421665 1 Gd dxy 46 -7.420063 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 7.836484D+00
MO Center= -8.0D-01, 4.2D-10, 3.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.350582 1 Gd dxy 52 -18.354543 1 Gd dxz
108 -10.945361 1 Gd gxyyy 109 10.947724 1 Gd gxyyz
110 -10.945361 1 Gd gxyzz 111 10.947724 1 Gd gxzzz
103 -10.598164 1 Gd gxxxy 104 10.600452 1 Gd gxxxz
45 -7.420063 1 Gd dxy 46 7.421665 1 Gd dxz
Vector 165 Occ=0.000000D+00 E= 9.165304D+00
MO Center= 9.3D-01, 4.5D-08, 4.5D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 38.982791 2 Br s 122 34.443057 2 Br s
119 30.258380 2 Br s 121 -17.135222 2 Br s
50 -15.905037 1 Gd dxx 157 -15.330864 2 Br dyy
159 -15.330864 2 Br dzz 20 -14.660413 1 Gd px
154 -14.383840 2 Br dxx 148 -11.229808 2 Br dxx
Vector 166 Occ=0.000000D+00 E= 9.565584D+00
MO Center= -8.4D-01, -1.6D-06, -1.6D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 146.874144 1 Gd px 82 -59.077067 1 Gd fxxx
85 -58.937527 1 Gd fxyy 87 -58.937527 1 Gd fxzz
17 -52.642721 1 Gd px 23 -17.588143 1 Gd px
120 10.936717 2 Br s 119 8.552508 2 Br s
122 8.133456 2 Br s 50 6.397502 1 Gd dxx
Vector 167 Occ=0.000000D+00 E= 9.567070D+00
MO Center= -8.6D-01, 1.5D-06, 1.4D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 113.031777 1 Gd py 22 105.288099 1 Gd pz
83 -45.564302 1 Gd fxxy 88 -45.589899 1 Gd fyyy
90 -45.589897 1 Gd fyzz 84 -42.442744 1 Gd fxxz
89 -42.466585 1 Gd fyyz 91 -42.466587 1 Gd fzzz
18 -40.588455 1 Gd py 19 -37.807787 1 Gd pz
Vector 168 Occ=0.000000D+00 E= 9.567070D+00
MO Center= -8.6D-01, -5.2D-08, 5.6D-08, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -113.031777 1 Gd pz 21 105.288100 1 Gd py
84 45.564302 1 Gd fxxz 89 45.589897 1 Gd fyyz
91 45.589899 1 Gd fzzz 83 -42.442744 1 Gd fxxy
88 -42.466587 1 Gd fyyy 90 -42.466585 1 Gd fyzz
19 40.588455 1 Gd pz 18 -37.807787 1 Gd py
Vector 169 Occ=0.000000D+00 E= 1.014645D+01
MO Center= -3.1D-02, 3.4D-08, 3.4D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 49.685153 1 Gd px 50 -35.628707 1 Gd dxx
120 -25.173591 2 Br s 85 -22.114209 1 Gd fxyy
87 -22.114209 1 Gd fxzz 82 -21.199526 1 Gd fxxx
119 -19.911184 2 Br s 102 19.452178 1 Gd gxxxx
17 -18.813684 1 Gd px 105 15.162643 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.758900D+01
MO Center= -8.8D-01, 5.6D-08, 5.6D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.733770 1 Gd s 5 -26.927139 1 Gd s
8 -21.342948 1 Gd s 38 -13.314808 1 Gd dxx
41 -13.035006 1 Gd dyy 43 -13.035006 1 Gd dzz
105 12.658758 1 Gd gxxyy 107 12.658758 1 Gd gxxzz
44 11.051132 1 Gd dxx 114 11.105144 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.904996D+01
MO Center= -8.6D-01, -6.1D-08, -5.4D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 62.272729 1 Gd py 22 55.273942 1 Gd pz
83 -26.978816 1 Gd fxxy 88 -26.990981 1 Gd fyyy
90 -26.990981 1 Gd fyzz 84 -23.946687 1 Gd fxxz
89 -23.957484 1 Gd fyyz 91 -23.957485 1 Gd fzzz
73 -12.998157 1 Gd fxxy 78 -12.992108 1 Gd fyyy
Vector 172 Occ=0.000000D+00 E= 1.904996D+01
MO Center= -8.6D-01, 3.3D-09, -3.7D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 62.272729 1 Gd pz 21 -55.273942 1 Gd py
84 -26.978816 1 Gd fxxz 89 -26.990981 1 Gd fyyz
91 -26.990981 1 Gd fzzz 83 23.946687 1 Gd fxxy
88 23.957485 1 Gd fyyy 90 23.957484 1 Gd fyzz
74 -12.998157 1 Gd fxxz 79 -12.992108 1 Gd fyyz
Vector 173 Occ=0.000000D+00 E= 1.909566D+01
MO Center= -8.4D-01, -1.0D-09, -1.0D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 85.050994 1 Gd px 82 -36.928201 1 Gd fxxx
85 -36.980845 1 Gd fxyy 87 -36.980845 1 Gd fxzz
72 -17.440795 1 Gd fxxx 75 -17.413021 1 Gd fxyy
77 -17.413021 1 Gd fxzz 14 7.060501 1 Gd px
23 -6.188578 1 Gd px 50 -2.209521 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.726546D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.108908 1 Gd s 32 -35.700806 1 Gd dxx
35 -35.735252 1 Gd dyy 37 -35.735252 1 Gd dzz
4 -33.643902 1 Gd s 3 20.537022 1 Gd s
38 -19.856383 1 Gd dxx 41 -19.707755 1 Gd dyy
43 -19.707755 1 Gd dzz 8 -18.001460 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.314631D+01
MO Center= -8.6D-01, 5.0D-09, 5.0D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.676868 1 Gd py 19 29.577051 1 Gd pz
73 -12.047318 1 Gd fxxy 74 -12.006798 1 Gd fxxz
78 -12.043040 1 Gd fyyy 79 -12.002533 1 Gd fyyz
80 -12.043040 1 Gd fyzz 81 -12.002533 1 Gd fzzz
21 -11.482149 1 Gd py 22 -11.443529 1 Gd pz
Vector 176 Occ=0.000000D+00 E= 5.314631D+01
MO Center= -8.6D-01, -7.7D-12, 8.1D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.577051 1 Gd py 19 -29.676868 1 Gd pz
73 -12.006798 1 Gd fxxy 74 12.047318 1 Gd fxxz
78 -12.002533 1 Gd fyyy 79 12.043040 1 Gd fyyz
80 -12.002533 1 Gd fyzz 81 12.043040 1 Gd fzzz
21 -11.443529 1 Gd py 22 11.482149 1 Gd pz
Vector 177 Occ=0.000000D+00 E= 5.325309D+01
MO Center= -8.6D-01, -4.1D-12, -4.1D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.481369 1 Gd px 72 -17.126634 1 Gd fxxx
75 -17.110620 1 Gd fxyy 77 -17.110620 1 Gd fxzz
20 -14.780971 1 Gd px 23 10.307355 1 Gd px
62 -6.756682 1 Gd fxxx 65 -6.760896 1 Gd fxyy
67 -6.760896 1 Gd fxzz 92 -3.757022 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.754789D+01
MO Center= 1.7D+00, -6.9D-12, -6.9D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.792249 2 Br s 142 -15.988050 2 Br dxx
145 -15.985239 2 Br dyy 147 -15.985239 2 Br dzz
118 15.377780 2 Br s 121 13.328204 2 Br s
120 5.488640 2 Br s 148 -4.080265 2 Br dxx
151 -4.098105 2 Br dyy 153 -4.098105 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.087062D+02
MO Center= -8.6D-01, -3.7D-10, -3.7D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.832333 1 Gd s 4 -49.900676 1 Gd s
32 -38.203679 1 Gd dxx 35 -38.222768 1 Gd dyy
37 -38.222768 1 Gd dzz 3 37.590923 1 Gd s
2 -18.616194 1 Gd s 5 15.701420 1 Gd s
38 -15.473605 1 Gd dxx 41 -15.389083 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.277688D+02
MO Center= -8.6D-01, -9.5D-13, 9.3D-13, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 38.071368 1 Gd py 22 -36.985123 1 Gd pz
18 -28.681251 1 Gd py 19 27.862922 1 Gd pz
15 19.381711 1 Gd py 16 -18.828715 1 Gd pz
63 15.856786 1 Gd fxxy 68 15.857095 1 Gd fyyy
70 15.857095 1 Gd fyzz 64 -15.404363 1 Gd fxxz
Vector 181 Occ=0.000000D+00 E= 1.277688D+02
MO Center= -8.6D-01, -7.0D-11, -7.2D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 38.071368 1 Gd pz 21 36.985123 1 Gd py
19 -28.681251 1 Gd pz 18 -27.862922 1 Gd py
16 19.381711 1 Gd pz 15 18.828715 1 Gd py
64 15.856786 1 Gd fxxz 69 15.857095 1 Gd fyyz
71 15.857095 1 Gd fzzz 63 15.404363 1 Gd fxxy
Vector 182 Occ=0.000000D+00 E= 1.277950D+02
MO Center= -8.6D-01, 4.2D-12, 4.2D-12, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.677182 1 Gd px 17 -39.906723 1 Gd px
14 27.018562 1 Gd px 62 22.120072 1 Gd fxxx
65 22.120947 1 Gd fxyy 67 22.120947 1 Gd fxzz
82 -17.921718 1 Gd fxxx 85 -17.914691 1 Gd fxyy
87 -17.914691 1 Gd fxzz 23 -11.987906 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.566376D+02
MO Center= -8.6D-01, -5.1D-11, -5.1D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 59.967769 1 Gd s 3 33.681367 1 Gd s
4 -32.508009 1 Gd s 32 -20.532530 1 Gd dxx
35 -20.540469 1 Gd dyy 37 -20.540469 1 Gd dzz
2 -18.226211 1 Gd s 5 12.760677 1 Gd s
38 -7.338307 1 Gd dxx 41 -7.302718 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.635086D+02
MO Center= -8.6D-01, -2.6D-12, -2.6D-12, r^2= 1.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.036871 1 Gd s 3 27.935817 1 Gd s
4 -21.455148 1 Gd s 2 -18.314586 1 Gd s
32 -12.161900 1 Gd dxx 35 -12.165666 1 Gd dyy
37 -12.165666 1 Gd dzz 5 9.073028 1 Gd s
7 -4.044800 1 Gd s 38 -3.961471 1 Gd dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811970D+02
MO Center= 1.7D+00, 4.7D-15, 4.7D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.198328D+01
MO Center= 1.7D+00, 8.8D-12, 8.8D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969410 2 Br s 119 -0.059566 2 Br s
122 -0.053915 2 Br s 142 0.030769 2 Br dxx
145 0.030781 2 Br dyy 147 0.030781 2 Br dzz
120 -0.030578 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.589621D+01
MO Center= 1.7D+00, -4.9D-12, -4.9D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000399 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.589597D+01
MO Center= 1.7D+00, 2.3D-13, 1.6D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.711950 2 Br pz 125 0.702468 2 Br py
Vector 5 Occ=1.000000D+00 E=-5.589597D+01
MO Center= 1.7D+00, -4.8D-12, -4.7D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.711950 2 Br py 126 0.702468 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.383020D+01
MO Center= -8.6D-01, -1.8D-09, -1.8D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.046181 1 Gd s 5 -0.984603 1 Gd s
3 -0.599235 1 Gd s 6 -0.371245 1 Gd s
2 0.163721 1 Gd s 1 -0.028070 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.630422D+00
MO Center= -8.6D-01, 1.9D-09, 1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.499664 1 Gd py 16 0.499018 1 Gd pz
12 0.193980 1 Gd py 13 0.193729 1 Gd pz
18 -0.077770 1 Gd py 19 -0.077670 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.630422D+00
MO Center= -8.6D-01, -1.2D-10, -1.2D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.499018 1 Gd py 16 -0.499664 1 Gd pz
12 0.193729 1 Gd py 13 -0.193980 1 Gd pz
18 -0.077670 1 Gd py 19 0.077770 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.625688D+00
MO Center= -8.6D-01, -1.1D-10, -1.1D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.706168 1 Gd px 11 0.274126 1 Gd px
17 -0.110125 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.569242D+00
MO Center= 1.7D+00, -6.8D-12, -6.8D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940055 2 Br s 121 0.065564 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.438623D+00
MO Center= 1.7D+00, -3.5D-12, -3.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016141 2 Br px 130 0.082247 2 Br px
133 0.031987 2 Br px 169 -0.029726 2 Br fxyy
171 -0.029726 2 Br fxzz 166 -0.029194 2 Br fxxx
179 -0.025149 2 Br fxyy 181 -0.025149 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.437580D+00
MO Center= 1.7D+00, 2.1D-11, 2.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.712338 2 Br py 129 0.709012 2 Br pz
131 0.043973 2 Br py 132 0.043767 2 Br pz
134 0.027019 2 Br py 135 0.026893 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.437580D+00
MO Center= 1.7D+00, -1.5D-12, -1.4D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.709012 2 Br py 129 -0.712338 2 Br pz
131 0.043767 2 Br py 132 -0.043973 2 Br pz
134 0.026893 2 Br py 135 -0.027019 2 Br pz
Vector 14 Occ=1.000000D+00 E=-5.136729D+00
MO Center= -8.6D-01, 9.1D-12, 9.0D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.241777 1 Gd dyz 42 0.528197 1 Gd dyz
48 0.135856 1 Gd dyz
Vector 15 Occ=1.000000D+00 E=-5.136729D+00
MO Center= -8.6D-01, 1.0D-11, 1.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.620888 1 Gd dyy 37 -0.620888 1 Gd dzz
41 0.264099 1 Gd dyy 43 -0.264099 1 Gd dzz
47 0.067928 1 Gd dyy 49 -0.067928 1 Gd dzz
Vector 16 Occ=1.000000D+00 E=-5.133257D+00
MO Center= -8.6D-01, -3.2D-12, -3.4D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.878745 1 Gd dxy 34 0.877527 1 Gd dxz
39 0.373977 1 Gd dxy 40 0.373459 1 Gd dxz
45 0.095167 1 Gd dxy 46 0.095035 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.133257D+00
MO Center= -8.6D-01, -7.3D-11, -7.3D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.877527 1 Gd dxy 34 -0.878745 1 Gd dxz
39 0.373459 1 Gd dxy 40 -0.373977 1 Gd dxz
45 0.095035 1 Gd dxy 46 -0.095167 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.131746D+00
MO Center= -8.6D-01, -3.6D-11, -3.6D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.717253 1 Gd dxx 35 -0.358421 1 Gd dyy
37 -0.358421 1 Gd dzz 38 0.305351 1 Gd dxx
41 -0.152589 1 Gd dyy 43 -0.152589 1 Gd dzz
44 0.076584 1 Gd dxx 47 -0.038438 1 Gd dyy
49 -0.038438 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.642807D+00
MO Center= 1.7D+00, -1.6D-11, -1.6D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965930 2 Br dxx 145 -0.483101 2 Br dyy
147 -0.483101 2 Br dzz 148 0.084466 2 Br dxx
151 -0.042977 2 Br dyy 153 -0.042977 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.642319D+00
MO Center= 1.7D+00, 3.0D-10, 2.9D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.185270 2 Br dxy 144 1.181381 2 Br dxz
149 0.103831 2 Br dxy 150 0.103491 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.642319D+00
MO Center= 1.7D+00, -1.1D-12, -1.3D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.181381 2 Br dxy 144 -1.185270 2 Br dxz
149 0.103491 2 Br dxy 150 -0.103831 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.641456D+00
MO Center= 1.7D+00, -3.0D-12, -2.9D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673783 2 Br dyz 152 0.145990 2 Br dyz
Vector 23 Occ=1.000000D+00 E=-2.641456D+00
MO Center= 1.7D+00, -3.2D-12, -3.2D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836891 2 Br dyy 147 -0.836891 2 Br dzz
151 0.072995 2 Br dyy 153 -0.072995 2 Br dzz
Vector 24 Occ=1.000000D+00 E=-1.928129D+00
MO Center= -8.6D-01, 1.1D-08, 1.1D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.710229 1 Gd s 4 -0.568395 1 Gd s
8 -0.556981 1 Gd s 6 0.294835 1 Gd s
3 0.279638 1 Gd s 44 -0.164264 1 Gd dxx
47 -0.163138 1 Gd dyy 49 -0.163138 1 Gd dzz
7 -0.131338 1 Gd s 38 -0.091237 1 Gd dxx
Vector 25 Occ=1.000000D+00 E=-1.102365D+00
MO Center= -7.9D-01, -7.4D-10, -7.4D-10, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.822689 1 Gd px 14 0.447278 1 Gd px
23 0.365222 1 Gd px 17 0.238255 1 Gd px
11 0.131651 1 Gd px 82 -0.114429 1 Gd fxxx
85 -0.108088 1 Gd fxyy 87 -0.108088 1 Gd fxzz
120 0.080109 2 Br s 122 0.064411 2 Br s
Vector 26 Occ=1.000000D+00 E=-1.099703D+00
MO Center= -8.7D-01, -1.5D-08, -1.5D-08, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.581947 1 Gd py 22 0.578495 1 Gd pz
15 0.325897 1 Gd py 16 0.323964 1 Gd pz
24 0.252685 1 Gd py 25 0.251187 1 Gd pz
18 0.181810 1 Gd py 19 0.180731 1 Gd pz
12 0.095929 1 Gd py 13 0.095360 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-1.099703D+00
MO Center= -8.7D-01, 1.1D-10, 2.5D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.581947 1 Gd pz 21 0.578495 1 Gd py
16 -0.325897 1 Gd pz 15 0.323964 1 Gd py
25 -0.252685 1 Gd pz 24 0.251187 1 Gd py
19 -0.181810 1 Gd pz 18 0.180731 1 Gd py
13 -0.095929 1 Gd pz 12 0.095360 1 Gd py
Vector 28 Occ=1.000000D+00 E=-8.445646D-01
MO Center= 1.5D+00, 3.5D-10, 3.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.618485 2 Br s 122 0.463078 2 Br s
121 0.242605 2 Br s 20 -0.179777 1 Gd px
50 0.104182 1 Gd dxx 14 -0.096135 1 Gd px
123 0.092201 2 Br s 23 -0.071767 1 Gd px
8 -0.070157 1 Gd s 157 -0.057594 2 Br dyy
Vector 29 Occ=1.000000D+00 E=-4.556696D-01
MO Center= 1.4D+00, 8.4D-10, 8.4D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.412247 1 Gd dxx 130 -0.365361 2 Br px
133 -0.332901 2 Br px 8 -0.269555 1 Gd s
136 -0.159858 2 Br px 105 -0.126600 1 Gd gxxyy
107 -0.126600 1 Gd gxxzz 56 0.119228 1 Gd dxx
5 0.112836 1 Gd s 102 -0.112364 1 Gd gxxxx
Vector 30 Occ=1.000000D+00 E=-4.351355D-01
MO Center= 1.5D+00, 4.3D-10, 4.3D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.280936 2 Br py 132 0.278776 2 Br pz
51 0.255599 1 Gd dxy 52 0.253634 1 Gd dxz
134 0.235718 2 Br py 135 0.233906 2 Br pz
137 0.170447 2 Br py 138 0.169137 2 Br pz
108 -0.083555 1 Gd gxyyy 110 -0.083555 1 Gd gxyzz
Vector 31 Occ=1.000000D+00 E=-4.351355D-01
MO Center= 1.5D+00, 3.5D-10, 3.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.280936 2 Br pz 131 -0.278776 2 Br py
52 0.255599 1 Gd dxz 51 -0.253634 1 Gd dxy
135 0.235718 2 Br pz 134 -0.233906 2 Br py
138 0.170447 2 Br pz 137 -0.169137 2 Br py
109 -0.083555 1 Gd gxyyz 111 -0.083555 1 Gd gxzzz
Vector 32 Occ=0.000000D+00 E=-3.064989D-01
MO Center= -8.6D-01, 2.3D-10, 2.3D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.055910 1 Gd fyzz 69 1.036646 1 Gd fyyz
80 0.546189 1 Gd fyzz 79 0.536225 1 Gd fyyz
90 0.436232 1 Gd fyzz 89 0.428274 1 Gd fyyz
68 -0.351980 1 Gd fyyy 71 -0.345559 1 Gd fzzz
100 0.248906 1 Gd fyzz 99 0.244365 1 Gd fyyz
Vector 33 Occ=0.000000D+00 E=-3.064989D-01
MO Center= -8.6D-01, 3.0D-10, 3.0D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.055910 1 Gd fyyz 70 -1.036646 1 Gd fyzz
79 0.546189 1 Gd fyyz 80 -0.536225 1 Gd fyzz
89 0.436232 1 Gd fyyz 90 -0.428274 1 Gd fyzz
71 -0.351980 1 Gd fzzz 68 0.345559 1 Gd fyyy
99 0.248906 1 Gd fyyz 100 -0.244365 1 Gd fyzz
Vector 34 Occ=0.000000D+00 E=-3.039594D-01
MO Center= -8.7D-01, 1.8D-10, 1.8D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.411803 1 Gd fxyz 76 1.247072 1 Gd fxyz
86 0.996044 1 Gd fxyz 96 0.571326 1 Gd fxyz
54 -0.050583 1 Gd dyz 164 0.036985 2 Br dyz
180 -0.035038 2 Br fxyz 60 -0.031411 1 Gd dyz
Vector 35 Occ=0.000000D+00 E=-3.039588D-01
MO Center= -8.7D-01, -1.7D-10, -1.7D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.205901 1 Gd fxyy 67 -1.205901 1 Gd fxzz
75 0.623536 1 Gd fxyy 77 -0.623536 1 Gd fxzz
85 0.498022 1 Gd fxyy 87 -0.498022 1 Gd fxzz
95 0.285663 1 Gd fxyy 97 -0.285663 1 Gd fxzz
53 -0.025294 1 Gd dyy 55 0.025294 1 Gd dzz
Vector 36 Occ=0.000000D+00 E=-3.015618D-01
MO Center= -8.8D-01, 2.6D-08, 2.6D-08, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.892779 1 Gd fxyy 67 0.892779 1 Gd fxzz
62 -0.595421 1 Gd fxxx 75 0.459626 1 Gd fxyy
77 0.459626 1 Gd fxzz 85 0.378156 1 Gd fxyy
87 0.378156 1 Gd fxzz 72 -0.306267 1 Gd fxxx
8 -0.247672 1 Gd s 122 -0.245452 2 Br s
Vector 37 Occ=0.000000D+00 E=-3.012435D-01
MO Center= -8.8D-01, -1.0D-08, -1.0D-08, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.074213 1 Gd fxxy 64 1.070629 1 Gd fxxz
73 0.554606 1 Gd fxxy 74 0.552755 1 Gd fxxz
83 0.452536 1 Gd fxxy 84 0.451027 1 Gd fxxz
68 -0.268573 1 Gd fyyy 69 -0.267715 1 Gd fyyz
70 -0.268611 1 Gd fyzz 71 -0.267677 1 Gd fzzz
Vector 38 Occ=0.000000D+00 E=-3.012435D-01
MO Center= -8.8D-01, 3.6D-09, 3.6D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.070629 1 Gd fxxy 64 -1.074213 1 Gd fxxz
73 0.552755 1 Gd fxxy 74 -0.554606 1 Gd fxxz
83 0.451027 1 Gd fxxy 84 -0.452536 1 Gd fxxz
68 -0.267677 1 Gd fyyy 69 0.268611 1 Gd fyyz
70 -0.267715 1 Gd fyzz 71 0.268573 1 Gd fzzz
Vector 39 Occ=0.000000D+00 E=-2.845330D-01
MO Center= -1.1D+00, 1.3D-08, 1.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.658086 1 Gd s 9 -0.602191 1 Gd s
53 -0.492892 1 Gd dyy 55 -0.492892 1 Gd dzz
114 0.317036 1 Gd gyyzz 5 -0.238345 1 Gd s
65 0.235240 1 Gd fxyy 67 0.235240 1 Gd fxzz
26 0.215871 1 Gd px 56 0.175121 1 Gd dxx
Vector 40 Occ=0.000000D+00 E=-2.504263D-01
MO Center= -8.4D-01, -1.9D-10, -1.8D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.728191 1 Gd dyz 60 0.801024 1 Gd dyz
106 -0.498208 1 Gd gxxyz 113 -0.500638 1 Gd gyyyz
115 -0.500638 1 Gd gyzzz 36 -0.353681 1 Gd dyz
48 0.115160 1 Gd dyz 66 0.069853 1 Gd fxyz
164 0.053203 2 Br dyz 180 -0.038933 2 Br fxyz
Vector 41 Occ=0.000000D+00 E=-2.504261D-01
MO Center= -8.4D-01, -3.6D-10, -3.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.864098 1 Gd dyy 55 -0.864098 1 Gd dzz
59 0.400512 1 Gd dyy 61 -0.400512 1 Gd dzz
105 -0.249105 1 Gd gxxyy 107 0.249105 1 Gd gxxzz
112 -0.250320 1 Gd gyyyy 116 0.250320 1 Gd gzzzz
35 -0.176841 1 Gd dyy 37 0.176841 1 Gd dzz
Vector 42 Occ=0.000000D+00 E=-2.414924D-01
MO Center= -8.2D-01, 1.5D-08, 1.5D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.171747 1 Gd dxy 52 1.163722 1 Gd dxz
57 0.575820 1 Gd dxy 58 0.571876 1 Gd dxz
103 -0.337568 1 Gd gxxxy 108 -0.338322 1 Gd gxyyy
110 -0.338322 1 Gd gxyzz 104 -0.335256 1 Gd gxxxz
109 -0.336005 1 Gd gxyyz 111 -0.336005 1 Gd gxzzz
Vector 43 Occ=0.000000D+00 E=-2.414924D-01
MO Center= -8.2D-01, 4.6D-09, 4.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.171747 1 Gd dxz 51 1.163722 1 Gd dxy
58 -0.575820 1 Gd dxz 57 0.571876 1 Gd dxy
104 0.337568 1 Gd gxxxz 109 0.338322 1 Gd gxyyz
111 0.338322 1 Gd gxzzz 103 -0.335256 1 Gd gxxxy
108 -0.336005 1 Gd gxyyy 110 -0.336005 1 Gd gxyzz
Vector 44 Occ=0.000000D+00 E=-2.228400D-01
MO Center= -1.6D+00, 4.4D-09, 4.4D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.766300 1 Gd dxx 56 0.522233 1 Gd dxx
123 0.403461 2 Br s 29 -0.338446 1 Gd px
20 0.334667 1 Gd px 26 -0.269005 1 Gd px
136 0.264423 2 Br px 102 -0.203796 1 Gd gxxxx
53 -0.200452 1 Gd dyy 55 -0.200452 1 Gd dzz
Vector 45 Occ=0.000000D+00 E=-1.629019D-01
MO Center= -7.5D-01, -5.5D-08, -5.4D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.427302 1 Gd py 28 0.423662 1 Gd pz
30 0.394720 1 Gd py 31 0.391358 1 Gd pz
21 -0.230125 1 Gd py 22 -0.228165 1 Gd pz
51 0.225630 1 Gd dxy 52 0.223708 1 Gd dxz
24 -0.114788 1 Gd py 25 -0.113810 1 Gd pz
Vector 46 Occ=0.000000D+00 E=-1.629019D-01
MO Center= -7.5D-01, -4.2D-09, -4.7D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.427302 1 Gd pz 27 0.423662 1 Gd py
31 -0.394720 1 Gd pz 30 0.391358 1 Gd py
22 0.230125 1 Gd pz 21 -0.228165 1 Gd py
52 -0.225630 1 Gd dxz 51 0.223708 1 Gd dxy
25 0.114788 1 Gd pz 24 -0.113810 1 Gd py
Vector 47 Occ=0.000000D+00 E=-1.156979D-01
MO Center= 1.3D+00, -1.1D-09, -1.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.981811 1 Gd s 9 -0.869849 1 Gd s
29 0.777547 1 Gd px 122 -0.669727 2 Br s
50 0.616134 1 Gd dxx 56 0.550267 1 Gd dxx
26 0.341807 1 Gd px 139 0.296626 2 Br px
120 -0.224468 2 Br s 102 -0.164302 1 Gd gxxxx
Vector 48 Occ=0.000000D+00 E=-7.883649D-02
MO Center= -2.3D+00, 9.3D-08, 9.3D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.034872 1 Gd s 10 -2.584392 1 Gd s
53 -1.739112 1 Gd dyy 55 -1.739112 1 Gd dzz
59 -1.573670 1 Gd dyy 61 -1.573670 1 Gd dzz
50 -1.483563 1 Gd dxx 56 -1.431625 1 Gd dxx
114 0.905568 1 Gd gyyzz 105 0.827018 1 Gd gxxyy
Vector 49 Occ=0.000000D+00 E=-5.744009D-02
MO Center= 2.1D+00, -2.0D-08, -2.0D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.055884 2 Br py 141 1.046118 2 Br pz
137 -0.417524 2 Br py 138 -0.413662 2 Br pz
131 -0.394921 2 Br py 132 -0.391268 2 Br pz
27 -0.279078 1 Gd py 28 -0.276497 1 Gd pz
30 -0.233695 1 Gd py 31 -0.231533 1 Gd pz
Vector 50 Occ=0.000000D+00 E=-5.744009D-02
MO Center= 2.1D+00, 1.1D-09, 8.6D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.055884 2 Br pz 140 1.046118 2 Br py
138 0.417524 2 Br pz 137 -0.413662 2 Br py
132 0.394921 2 Br pz 131 -0.391268 2 Br py
28 0.279078 1 Gd pz 27 -0.276497 1 Gd py
31 0.233695 1 Gd pz 30 -0.231533 1 Gd py
Vector 51 Occ=0.000000D+00 E=-4.161259D-02
MO Center= 1.4D+00, -9.6D-09, -9.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.294969 2 Br s 29 -1.597899 1 Gd px
10 -1.506644 1 Gd s 139 0.827498 2 Br px
9 0.776080 1 Gd s 160 -0.638926 2 Br dxx
130 -0.568117 2 Br px 26 0.453778 1 Gd px
163 -0.429488 2 Br dyy 165 -0.429488 2 Br dzz
Vector 52 Occ=0.000000D+00 E=-2.759006D-02
MO Center= 1.3D+00, -3.0D-08, -3.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.395241 2 Br s 10 -3.329571 1 Gd s
139 -2.426931 2 Br px 29 -2.333871 1 Gd px
9 -2.272038 1 Gd s 160 -1.204211 2 Br dxx
122 -1.081411 2 Br s 163 -0.995575 2 Br dyy
165 -0.995575 2 Br dzz 56 0.751641 1 Gd dxx
Vector 53 Occ=0.000000D+00 E=-1.525817D-02
MO Center= -1.4D+00, -1.6D-08, -1.6D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.329252 1 Gd py 31 1.319158 1 Gd pz
27 -1.150660 1 Gd py 28 -1.141922 1 Gd pz
140 -0.588009 2 Br py 141 -0.583543 2 Br pz
83 0.248341 1 Gd fxxy 84 0.246455 1 Gd fxxz
51 0.243024 1 Gd dxy 88 0.243041 1 Gd fyyy
Vector 54 Occ=0.000000D+00 E=-1.525817D-02
MO Center= -1.4D+00, 3.1D-10, -4.7D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.329252 1 Gd pz 30 1.319158 1 Gd py
28 1.150660 1 Gd pz 27 -1.141922 1 Gd py
141 0.588009 2 Br pz 140 -0.583543 2 Br py
84 -0.248341 1 Gd fxxz 83 0.246455 1 Gd fxxy
52 -0.243024 1 Gd dxz 89 -0.243041 1 Gd fyyz
Vector 55 Occ=0.000000D+00 E= 1.667342D-03
MO Center= 1.5D+00, -2.4D-10, -2.4D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.777075 2 Br dyy 165 -0.777075 2 Br dzz
53 -0.486991 1 Gd dyy 55 0.486991 1 Gd dzz
105 0.202851 1 Gd gxxyy 107 -0.202851 1 Gd gxxzz
112 0.183200 1 Gd gyyyy 116 -0.183200 1 Gd gzzzz
151 0.107398 2 Br dyy 153 -0.107398 2 Br dzz
Vector 56 Occ=0.000000D+00 E= 1.667350D-03
MO Center= 1.5D+00, -2.4D-10, -2.4D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.554149 2 Br dyz 54 -0.973985 1 Gd dyz
106 0.405704 1 Gd gxxyz 113 0.366402 1 Gd gyyyz
115 0.366402 1 Gd gyzzz 152 0.214796 2 Br dyz
66 -0.194206 1 Gd fxyz 96 0.187469 1 Gd fxyz
146 -0.184508 2 Br dyz 180 -0.172517 2 Br fxyz
Vector 57 Occ=0.000000D+00 E= 2.051619D-02
MO Center= -1.8D-01, 1.2D-08, 1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.685417 1 Gd s 26 -2.853315 1 Gd px
50 -1.885772 1 Gd dxx 56 -1.723407 1 Gd dxx
136 -1.686308 2 Br px 122 1.566948 2 Br s
59 -1.267623 1 Gd dyy 61 -1.267623 1 Gd dzz
29 1.254387 1 Gd px 53 -1.130183 1 Gd dyy
Vector 58 Occ=0.000000D+00 E= 8.670186D-02
MO Center= 1.3D+00, -3.7D-07, -3.7D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.475750 2 Br dxy 162 1.464860 2 Br dxz
51 0.989970 1 Gd dxy 52 0.982665 1 Gd dxz
27 0.915324 1 Gd py 28 0.908570 1 Gd pz
103 -0.348462 1 Gd gxxxy 104 -0.345891 1 Gd gxxxz
57 0.343986 1 Gd dxy 58 0.341448 1 Gd dxz
Vector 59 Occ=0.000000D+00 E= 8.670186D-02
MO Center= 1.3D+00, 1.3D-09, -1.7D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -1.475750 2 Br dxz 161 1.464860 2 Br dxy
52 -0.989970 1 Gd dxz 51 0.982665 1 Gd dxy
28 -0.915324 1 Gd pz 27 0.908570 1 Gd py
104 0.348462 1 Gd gxxxz 103 -0.345891 1 Gd gxxxy
58 -0.343986 1 Gd dxz 57 0.341448 1 Gd dxy
Vector 60 Occ=0.000000D+00 E= 9.059345D-02
MO Center= -1.2D+00, 3.3D-07, 3.3D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 35.635052 1 Gd s 53 -11.001962 1 Gd dyy
55 -11.001962 1 Gd dzz 50 -10.482353 1 Gd dxx
59 -8.932316 1 Gd dyy 61 -8.932316 1 Gd dzz
56 -8.670033 1 Gd dxx 8 7.356886 1 Gd s
114 5.925564 1 Gd gyyzz 105 5.734346 1 Gd gxxyy
Vector 61 Occ=0.000000D+00 E= 1.262313D-01
MO Center= 2.5D+00, -5.1D-11, -7.8D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.032111 2 Br s 26 -4.900657 1 Gd px
9 -4.663380 1 Gd s 139 -2.951829 2 Br px
56 -2.622395 1 Gd dxx 160 2.085463 2 Br dxx
136 -1.756439 2 Br px 10 -1.548465 1 Gd s
130 1.137273 2 Br px 176 -0.956378 2 Br fxxx
Vector 62 Occ=0.000000D+00 E= 1.524862D-01
MO Center= -8.5D-01, 3.0D-09, 3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.076534 1 Gd dyz 60 -2.073219 1 Gd dyz
113 -1.638167 1 Gd gyyyz 115 -1.638167 1 Gd gyzzz
106 -1.618521 1 Gd gxxyz 164 0.486078 2 Br dyz
48 -0.478014 1 Gd dyz 36 -0.372186 1 Gd dyz
96 0.189025 1 Gd fxyz 42 0.136012 1 Gd dyz
Vector 63 Occ=0.000000D+00 E= 1.524867D-01
MO Center= -8.5D-01, 3.0D-09, 3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.038268 1 Gd dyy 55 -2.038268 1 Gd dzz
59 -1.036610 1 Gd dyy 61 1.036610 1 Gd dzz
112 -0.819084 1 Gd gyyyy 116 0.819084 1 Gd gzzzz
105 -0.809262 1 Gd gxxyy 107 0.809262 1 Gd gxxzz
163 0.243039 2 Br dyy 165 -0.243039 2 Br dzz
Vector 64 Occ=0.000000D+00 E= 1.668489D-01
MO Center= 1.4D+00, -6.7D-08, -6.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.624240 2 Br py 138 2.599570 2 Br pz
131 2.021486 2 Br py 132 2.002483 2 Br pz
177 -1.554977 2 Br fxxy 178 -1.540359 2 Br fxxz
182 -1.381516 2 Br fyyy 184 -1.381516 2 Br fyzz
183 -1.368529 2 Br fyyz 185 -1.368528 2 Br fzzz
Vector 65 Occ=0.000000D+00 E= 1.668489D-01
MO Center= 1.4D+00, 8.5D-11, 3.8D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.624240 2 Br pz 137 2.599570 2 Br py
132 -2.021486 2 Br pz 131 2.002483 2 Br py
178 1.554977 2 Br fxxz 177 -1.540359 2 Br fxxy
183 1.381516 2 Br fyyz 185 1.381516 2 Br fzzz
182 -1.368528 2 Br fyyy 184 -1.368529 2 Br fyzz
Vector 66 Occ=0.000000D+00 E= 1.733025D-01
MO Center= 1.1D+00, 3.0D-08, 2.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.090145 2 Br s 163 -3.649109 2 Br dyy
165 -3.649109 2 Br dzz 160 -3.575754 2 Br dxx
10 -3.019333 1 Gd s 29 -1.921236 1 Gd px
139 -1.894480 2 Br px 9 -1.642922 1 Gd s
56 1.636519 1 Gd dxx 154 -1.438483 2 Br dxx
Vector 67 Occ=0.000000D+00 E= 1.883525D-01
MO Center= -6.4D-01, 6.3D-08, 6.2D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.132092 1 Gd dxy 57 -2.126809 1 Gd dxy
52 2.115378 1 Gd dxz 58 -2.110137 1 Gd dxz
137 1.851294 2 Br py 138 1.836781 2 Br pz
161 -0.924574 2 Br dxy 162 -0.917326 2 Br dxz
103 -0.864500 1 Gd gxxxy 104 -0.857723 1 Gd gxxxz
Vector 68 Occ=0.000000D+00 E= 1.883525D-01
MO Center= -6.4D-01, -4.7D-09, -3.5D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.132092 1 Gd dxz 58 2.126809 1 Gd dxz
51 2.115378 1 Gd dxy 57 -2.110137 1 Gd dxy
138 -1.851294 2 Br pz 137 1.836781 2 Br py
162 0.924574 2 Br dxz 161 -0.917326 2 Br dxy
104 0.864500 1 Gd gxxxz 103 -0.857723 1 Gd gxxxy
Vector 69 Occ=0.000000D+00 E= 2.176309D-01
MO Center= -4.2D-01, 5.1D-09, 5.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.871617 1 Gd s 123 -5.491764 2 Br s
50 -4.136634 1 Gd dxx 59 -2.758029 1 Gd dyy
61 -2.758029 1 Gd dzz 160 2.066471 2 Br dxx
53 -1.793571 1 Gd dyy 55 -1.793571 1 Gd dzz
29 1.630517 1 Gd px 8 1.574799 1 Gd s
Vector 70 Occ=0.000000D+00 E= 3.088133D-01
MO Center= 2.2D-02, -4.6D-08, -4.7D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.414563 2 Br px 26 11.550516 1 Gd px
56 9.210574 1 Gd dxx 122 -7.962652 2 Br s
160 -6.215010 2 Br dxx 53 4.651124 1 Gd dyy
55 4.651124 1 Gd dzz 50 4.102624 1 Gd dxx
9 -3.354919 1 Gd s 179 -3.076265 2 Br fxyy
Vector 71 Occ=0.000000D+00 E= 3.888453D-01
MO Center= 7.8D-01, 4.8D-08, 4.8D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.114604 1 Gd py 22 2.099696 1 Gd pz
161 -1.652802 2 Br dxy 162 -1.641150 2 Br dxz
93 -1.560588 1 Gd fxxy 94 -1.549586 1 Gd fxxz
24 1.338164 1 Gd py 25 1.328730 1 Gd pz
88 -1.214774 1 Gd fyyy 90 -1.214775 1 Gd fyzz
Vector 72 Occ=0.000000D+00 E= 3.888453D-01
MO Center= 7.8D-01, -9.7D-11, 2.6D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.114604 1 Gd pz 21 2.099696 1 Gd py
162 1.652802 2 Br dxz 161 -1.641150 2 Br dxy
94 1.560588 1 Gd fxxz 93 -1.549586 1 Gd fxxy
25 -1.338164 1 Gd pz 24 1.328730 1 Gd py
89 1.214775 1 Gd fyyz 91 1.214774 1 Gd fzzz
Vector 73 Occ=0.000000D+00 E= 4.072729D-01
MO Center= 9.5D-01, -7.4D-09, -7.4D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.760636 1 Gd s 136 6.685675 2 Br px
26 5.055421 1 Gd px 123 -4.693769 2 Br s
59 -4.516983 1 Gd dyy 61 -4.516983 1 Gd dzz
160 -4.156240 2 Br dxx 8 -3.451161 1 Gd s
20 -2.112361 1 Gd px 122 -1.921932 2 Br s
Vector 74 Occ=0.000000D+00 E= 4.106231D-01
MO Center= 1.6D+00, -1.1D-10, -1.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.083282 2 Br dyy 159 -1.083282 2 Br dzz
163 -0.965537 2 Br dyy 165 0.965537 2 Br dzz
179 -0.419174 2 Br fxyy 181 0.419174 2 Br fxzz
95 0.345505 1 Gd fxyy 97 -0.345505 1 Gd fxzz
59 0.171087 1 Gd dyy 61 -0.171087 1 Gd dzz
Vector 75 Occ=0.000000D+00 E= 4.106232D-01
MO Center= 1.6D+00, -1.1D-10, -1.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.166562 2 Br dyz 164 -1.931073 2 Br dyz
180 -0.838353 2 Br fxyz 96 0.691016 1 Gd fxyz
60 0.342174 1 Gd dyz 146 -0.323137 2 Br dyz
66 -0.181226 1 Gd fxyz 152 0.135166 2 Br dyz
86 -0.108799 1 Gd fxyz 106 0.103865 1 Gd gxxyz
Vector 76 Occ=0.000000D+00 E= 4.445231D-01
MO Center= 2.5D-01, -5.2D-10, -5.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.834025 1 Gd fxyz 180 -2.102528 2 Br fxyz
66 -0.803022 1 Gd fxyz 158 -0.641992 2 Br dyz
86 -0.416637 1 Gd fxyz 170 0.267655 2 Br fxyz
164 0.265032 2 Br dyz 76 -0.236700 1 Gd fxyz
146 0.135427 2 Br dyz 60 -0.123518 1 Gd dyz
Vector 77 Occ=0.000000D+00 E= 4.445232D-01
MO Center= 2.5D-01, -4.9D-10, -4.9D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.417012 1 Gd fxyy 97 -1.417012 1 Gd fxzz
179 -1.051266 2 Br fxyy 181 1.051266 2 Br fxzz
65 -0.401511 1 Gd fxyy 67 0.401511 1 Gd fxzz
157 -0.320994 2 Br dyy 159 0.320994 2 Br dzz
85 -0.208319 1 Gd fxyy 87 0.208319 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 4.637387D-01
MO Center= -9.2D-01, 9.2D-08, 9.2D-08, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 22.398243 1 Gd s 56 -9.037419 1 Gd dxx
59 -7.552905 1 Gd dyy 61 -7.552905 1 Gd dzz
53 -4.448667 1 Gd dyy 55 -4.448667 1 Gd dzz
50 -4.246809 1 Gd dxx 136 -3.384755 2 Br px
20 3.105880 1 Gd px 160 2.478677 2 Br dxx
Vector 79 Occ=0.000000D+00 E= 4.710501D-01
MO Center= -9.6D-02, -1.2D-07, -1.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.451487 1 Gd py 22 3.425956 1 Gd pz
24 2.237660 1 Gd py 25 2.221108 1 Gd pz
98 -2.043085 1 Gd fyyy 100 -2.043051 1 Gd fyzz
83 -2.024515 1 Gd fxxy 99 -2.027938 1 Gd fyyz
101 -2.027972 1 Gd fzzz 84 -2.009539 1 Gd fxxz
Vector 80 Occ=0.000000D+00 E= 4.710501D-01
MO Center= -9.6D-02, 1.8D-10, -6.6D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -3.451487 1 Gd pz 21 3.425956 1 Gd py
25 -2.237660 1 Gd pz 24 2.221108 1 Gd py
99 2.043050 1 Gd fyyz 101 2.043085 1 Gd fzzz
84 2.024515 1 Gd fxxz 98 -2.027972 1 Gd fyyy
100 -2.027937 1 Gd fyzz 83 -2.009539 1 Gd fxxy
Vector 81 Occ=0.000000D+00 E= 4.814956D-01
MO Center= -6.1D-01, 3.6D-10, 3.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.631274 1 Gd fyyz 100 1.629159 1 Gd fyzz
183 0.560937 2 Br fyyz 184 0.560209 2 Br fyzz
98 -0.543012 1 Gd fyyy 101 -0.543717 1 Gd fzzz
69 -0.422804 1 Gd fyyz 70 -0.422256 1 Gd fyzz
89 -0.235617 1 Gd fyyz 90 -0.235311 1 Gd fyzz
Vector 82 Occ=0.000000D+00 E= 4.814956D-01
MO Center= -6.1D-01, 3.6D-10, 3.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.629159 1 Gd fyyz 100 -1.631274 1 Gd fyzz
183 0.560209 2 Br fyyz 184 -0.560937 2 Br fyzz
98 0.543717 1 Gd fyyy 101 -0.543012 1 Gd fzzz
69 -0.422256 1 Gd fyyz 70 0.422804 1 Gd fyzz
89 -0.235311 1 Gd fyyz 90 0.235616 1 Gd fyzz
Vector 83 Occ=0.000000D+00 E= 5.586564D-01
MO Center= 6.4D-01, -1.1D-11, 1.7D-11, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.816025 1 Gd s 20 4.108612 1 Gd px
26 3.941500 1 Gd px 123 -3.762192 2 Br s
95 -3.097523 1 Gd fxyy 97 -3.097523 1 Gd fxzz
23 2.823928 1 Gd px 130 -2.516174 2 Br px
82 -2.447643 1 Gd fxxx 85 -2.341372 1 Gd fxyy
Vector 84 Occ=0.000000D+00 E= 5.897243D-01
MO Center= 1.4D+00, -5.0D-12, -4.4D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.263814 2 Br fyyz 184 0.960552 2 Br fyzz
99 -0.764767 1 Gd fyyz 185 -0.754632 2 Br fzzz
100 -0.324496 1 Gd fyzz 182 -0.320195 2 Br fyyy
173 -0.261487 2 Br fyyz 101 0.255016 1 Gd fzzz
109 0.205128 1 Gd gxyyz 69 0.190290 1 Gd fyyz
Vector 85 Occ=0.000000D+00 E= 5.897243D-01
MO Center= 1.4D+00, -3.9D-12, -4.2D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.263814 2 Br fyzz 183 -0.960552 2 Br fyyz
100 -0.764766 1 Gd fyzz 182 -0.754632 2 Br fyyy
99 0.324495 1 Gd fyyz 185 0.320196 2 Br fzzz
174 -0.261487 2 Br fyzz 98 0.255017 1 Gd fyyy
110 0.205128 1 Gd gxyzz 70 0.190290 1 Gd fyzz
Vector 86 Occ=0.000000D+00 E= 5.900320D-01
MO Center= 5.8D-01, 1.3D-08, 1.3D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.413285 2 Br fxxy 178 1.401580 2 Br fxxz
131 -0.959198 2 Br py 132 -0.951254 2 Br pz
155 0.816371 2 Br dxy 156 0.809610 2 Br dxz
98 -0.743023 1 Gd fyyy 100 -0.743082 1 Gd fyzz
99 -0.736928 1 Gd fyyz 101 -0.736869 1 Gd fzzz
Vector 87 Occ=0.000000D+00 E= 5.900320D-01
MO Center= 5.8D-01, -2.0D-10, 8.2D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.413285 2 Br fxxz 177 1.401580 2 Br fxxy
132 0.959198 2 Br pz 131 -0.951254 2 Br py
156 -0.816371 2 Br dxz 155 0.809610 2 Br dxy
99 0.743083 1 Gd fyyz 101 0.743023 1 Gd fzzz
98 -0.736869 1 Gd fyyy 100 -0.736928 1 Gd fyzz
Vector 88 Occ=0.000000D+00 E= 7.015296D-01
MO Center= 6.4D-01, 7.7D-11, 7.7D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.649057 2 Br fxyz 96 2.919773 1 Gd fxyz
66 -0.643568 1 Gd fxyz 106 -0.536657 1 Gd gxxyz
164 -0.491170 2 Br dyz 60 0.482223 1 Gd dyz
170 -0.307604 2 Br fxyz 86 -0.261318 1 Gd fxyz
54 -0.211545 1 Gd dyz 158 0.207880 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 7.015298D-01
MO Center= 6.4D-01, 7.4D-11, 7.4D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.824528 2 Br fxyy 181 -1.824528 2 Br fxzz
95 1.459887 1 Gd fxyy 97 -1.459887 1 Gd fxzz
65 -0.321784 1 Gd fxyy 67 0.321784 1 Gd fxzz
105 -0.268335 1 Gd gxxyy 107 0.268335 1 Gd gxxzz
163 -0.245585 2 Br dyy 165 0.245585 2 Br dzz
Vector 90 Occ=0.000000D+00 E= 7.818536D-01
MO Center= 8.8D-01, 4.2D-06, 4.2D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.438718 2 Br s 122 6.694143 2 Br s
163 -4.005940 2 Br dyy 165 -4.005940 2 Br dzz
160 -3.878915 2 Br dxx 154 -3.484825 2 Br dxx
121 -3.356155 2 Br s 130 -2.987367 2 Br px
56 2.899647 1 Gd dxx 26 2.464893 1 Gd px
Vector 91 Occ=0.000000D+00 E= 7.821825D-01
MO Center= 1.7D+00, -4.2D-06, -4.1D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.318149 2 Br py 132 7.187836 2 Br pz
182 -3.972117 2 Br fyyy 184 -3.972116 2 Br fyzz
183 -3.901386 2 Br fyyz 185 -3.901386 2 Br fzzz
128 3.843769 2 Br py 129 3.775324 2 Br pz
137 3.644884 2 Br py 138 3.579981 2 Br pz
Vector 92 Occ=0.000000D+00 E= 7.821825D-01
MO Center= 1.7D+00, 3.3D-08, -3.3D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.318149 2 Br pz 131 7.187836 2 Br py
183 3.972116 2 Br fyyz 185 3.972117 2 Br fzzz
182 -3.901386 2 Br fyyy 184 -3.901386 2 Br fyzz
129 -3.843769 2 Br pz 128 3.775324 2 Br py
138 -3.644884 2 Br pz 137 3.579981 2 Br py
Vector 93 Occ=0.000000D+00 E= 8.309933D-01
MO Center= 1.2D+00, -5.5D-09, -5.6D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.528579 2 Br s 130 -7.146932 2 Br px
136 -6.461355 2 Br px 123 5.279620 2 Br s
176 4.415077 2 Br fxxx 26 -4.161507 1 Gd px
127 -3.722495 2 Br px 56 -3.367419 1 Gd dxx
179 3.351060 2 Br fxyy 181 3.351060 2 Br fxzz
Vector 94 Occ=0.000000D+00 E= 9.083081D-01
MO Center= 1.2D+00, 4.5D-10, 8.6D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.008402 2 Br px 160 -6.987119 2 Br dxx
26 6.363281 1 Gd px 179 -6.118849 2 Br fxyy
181 -6.118849 2 Br fxzz 130 5.569012 2 Br px
56 4.329842 1 Gd dxx 50 3.895131 1 Gd dxx
53 3.733725 1 Gd dyy 55 3.733725 1 Gd dzz
Vector 95 Occ=0.000000D+00 E= 9.135273D-01
MO Center= 3.7D-01, 1.1D-08, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.478836 2 Br fxxy 178 -2.460027 2 Br fxxz
93 2.306239 1 Gd fxxy 94 2.288740 1 Gd fxxz
57 1.429151 1 Gd dxy 58 1.418307 1 Gd dxz
161 1.419597 2 Br dxy 162 1.408826 2 Br dxz
131 0.849337 2 Br py 132 0.842892 2 Br pz
Vector 96 Occ=0.000000D+00 E= 9.135273D-01
MO Center= 3.7D-01, 1.4D-10, 9.2D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.478836 2 Br fxxz 177 -2.460027 2 Br fxxy
94 -2.306239 1 Gd fxxz 93 2.288740 1 Gd fxxy
58 -1.429151 1 Gd dxz 57 1.418307 1 Gd dxy
162 -1.419597 2 Br dxz 161 1.408826 2 Br dxy
132 -0.849337 2 Br pz 131 0.842892 2 Br py
Vector 97 Occ=0.000000D+00 E= 1.071494D+00
MO Center= 4.8D-01, 1.1D-08, 1.1D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.418546 2 Br px 8 6.859751 1 Gd s
26 -5.569324 1 Gd px 53 -5.470640 1 Gd dyy
55 -5.470640 1 Gd dzz 123 4.837994 2 Br s
56 -4.548289 1 Gd dxx 50 -4.507973 1 Gd dxx
92 -4.475499 1 Gd fxxx 160 3.862101 2 Br dxx
Vector 98 Occ=0.000000D+00 E= 1.442569D+00
MO Center= -1.6D-01, 5.7D-08, 5.7D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.788475 1 Gd s 50 -7.122123 1 Gd dxx
9 -6.684055 1 Gd s 114 5.823640 1 Gd gyyzz
53 -5.246902 1 Gd dyy 55 -5.246902 1 Gd dzz
105 4.871935 1 Gd gxxyy 107 4.871935 1 Gd gxxzz
102 4.762539 1 Gd gxxxx 20 3.245705 1 Gd px
Vector 99 Occ=0.000000D+00 E= 1.469799D+00
MO Center= -8.6D-01, 3.1D-10, 3.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 100 Occ=0.000000D+00 E= 1.469799D+00
MO Center= -8.6D-01, 3.1D-10, 3.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.437307 1 Gd gyyzz 112 -0.739379 1 Gd gyyyy
116 -0.739379 1 Gd gzzzz 7 0.065016 1 Gd s
Vector 101 Occ=0.000000D+00 E= 1.472925D+00
MO Center= -8.2D-01, -1.5D-09, -1.5D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.437632 1 Gd gxyyz 110 -4.380187 1 Gd gxyzz
111 -1.479199 1 Gd gxzzz 108 1.460051 1 Gd gxyyy
173 -0.211090 2 Br fyyz 174 0.208358 2 Br fyzz
175 0.070365 2 Br fzzz 172 -0.069454 2 Br fyyy
Vector 102 Occ=0.000000D+00 E= 1.472925D+00
MO Center= -8.2D-01, -1.5D-09, -1.5D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.437632 1 Gd gxyzz 109 4.380187 1 Gd gxyyz
108 -1.479199 1 Gd gxyyy 111 -1.460051 1 Gd gxzzz
174 -0.211090 2 Br fyzz 173 -0.208358 2 Br fyyz
172 0.070365 2 Br fyyy 175 0.069454 2 Br fzzz
Vector 103 Occ=0.000000D+00 E= 1.511171D+00
MO Center= -5.6D-01, -4.7D-10, -4.6D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.235407 1 Gd gxxyy 107 -3.235407 1 Gd gxxzz
112 -0.543808 1 Gd gyyyy 116 0.543808 1 Gd gzzzz
179 0.296754 2 Br fxyy 181 -0.296754 2 Br fxzz
151 -0.287619 2 Br dyy 153 0.287619 2 Br dzz
169 0.272061 2 Br fxyy 171 -0.272061 2 Br fxzz
Vector 104 Occ=0.000000D+00 E= 1.511171D+00
MO Center= -5.6D-01, -4.3D-10, -4.3D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.470793 1 Gd gxxyz 113 -1.087637 1 Gd gyyyz
115 -1.087637 1 Gd gyzzz 180 0.593509 2 Br fxyz
152 -0.575238 2 Br dyz 170 0.544122 2 Br fxyz
158 0.456636 2 Br dyz 164 -0.294723 2 Br dyz
96 0.249503 1 Gd fxyz 146 0.185088 2 Br dyz
Vector 105 Occ=0.000000D+00 E= 1.531325D+00
MO Center= -7.9D-01, 3.2D-06, 3.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.298707 1 Gd s 9 -10.424206 1 Gd s
105 8.716259 1 Gd gxxyy 107 8.716259 1 Gd gxxzz
53 -7.586018 1 Gd dyy 55 -7.586018 1 Gd dzz
114 7.308363 1 Gd gyyzz 122 6.388733 2 Br s
50 -5.974132 1 Gd dxx 59 3.661887 1 Gd dyy
Vector 106 Occ=0.000000D+00 E= 1.531449D+00
MO Center= -1.6D-01, -3.2D-06, -3.2D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.868936 1 Gd gxxxy 104 2.843581 1 Gd gxxxz
131 2.341279 2 Br py 132 2.320587 2 Br pz
177 -2.108391 2 Br fxxy 178 -2.089758 2 Br fxxz
21 1.813321 1 Gd py 24 1.814594 1 Gd py
22 1.797296 1 Gd pz 25 1.798558 1 Gd pz
Vector 107 Occ=0.000000D+00 E= 1.531449D+00
MO Center= -1.6D-01, 2.6D-08, -2.7D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.868936 1 Gd gxxxz 103 2.843581 1 Gd gxxxy
132 -2.341279 2 Br pz 131 2.320587 2 Br py
178 2.108391 2 Br fxxz 177 -2.089758 2 Br fxxy
22 -1.813321 1 Gd pz 25 -1.814594 1 Gd pz
21 1.797296 1 Gd py 24 1.798558 1 Gd py
Vector 108 Occ=0.000000D+00 E= 1.643154D+00
MO Center= -3.5D-01, 1.0D-07, 1.0D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.370227 1 Gd px 122 10.052646 2 Br s
20 8.648546 1 Gd px 85 -6.609216 1 Gd fxyy
87 -6.609216 1 Gd fxzz 82 -6.541319 1 Gd fxxx
92 -5.629819 1 Gd fxxx 95 -5.237227 1 Gd fxyy
97 -5.237227 1 Gd fxzz 17 -4.874129 1 Gd px
Vector 109 Occ=0.000000D+00 E= 1.678276D+00
MO Center= -8.4D-01, -1.6D-07, -1.6D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.443772 1 Gd py 25 9.417639 1 Gd pz
21 7.799819 1 Gd py 22 7.778236 1 Gd pz
83 -5.840742 1 Gd fxxy 84 -5.824580 1 Gd fxxz
88 -5.757590 1 Gd fyyy 89 -5.741662 1 Gd fyyz
90 -5.757595 1 Gd fyzz 91 -5.741658 1 Gd fzzz
Vector 110 Occ=0.000000D+00 E= 1.678276D+00
MO Center= -8.4D-01, 1.4D-09, 1.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.417639 1 Gd py 25 -9.443772 1 Gd pz
21 7.778236 1 Gd py 22 -7.799819 1 Gd pz
83 -5.824580 1 Gd fxxy 84 5.840742 1 Gd fxxz
88 -5.741658 1 Gd fyyy 89 5.757595 1 Gd fyyz
90 -5.741662 1 Gd fyzz 91 5.757590 1 Gd fzzz
Vector 111 Occ=0.000000D+00 E= 1.723825D+00
MO Center= 6.5D-01, 1.8D-09, 1.8D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.521475 2 Br dxy 156 -1.516765 2 Br dxz
149 1.504300 2 Br dxy 150 1.499644 2 Br dxz
45 -1.156038 1 Gd dxy 46 -1.152459 1 Gd dxz
51 0.615327 1 Gd dxy 52 0.613423 1 Gd dxz
167 -0.558920 2 Br fxxy 168 -0.557190 2 Br fxxz
Vector 112 Occ=0.000000D+00 E= 1.723825D+00
MO Center= 6.5D-01, 1.5D-10, 1.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.516765 2 Br dxy 156 1.521475 2 Br dxz
149 1.499644 2 Br dxy 150 -1.504300 2 Br dxz
45 -1.152459 1 Gd dxy 46 1.156038 1 Gd dxz
51 0.613423 1 Gd dxy 52 -0.615327 1 Gd dxz
167 -0.557190 2 Br fxxy 168 0.558920 2 Br fxxz
Vector 113 Occ=0.000000D+00 E= 1.736772D+00
MO Center= 1.0D+00, -3.8D-10, -3.8D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.370368 2 Br dyz 158 -2.320632 2 Br dyz
106 1.784914 1 Gd gxxyz 48 1.432004 1 Gd dyz
54 -1.359425 1 Gd dyz 164 0.882077 2 Br dyz
146 -0.693219 2 Br dyz 42 -0.342498 1 Gd dyz
60 0.325624 1 Gd dyz 36 -0.308844 1 Gd dyz
Vector 114 Occ=0.000000D+00 E= 1.736772D+00
MO Center= 1.0D+00, -2.9D-10, -2.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.185184 2 Br dyy 153 -1.185184 2 Br dzz
157 -1.160316 2 Br dyy 159 1.160316 2 Br dzz
105 0.892468 1 Gd gxxyy 107 -0.892468 1 Gd gxxzz
47 0.716007 1 Gd dyy 49 -0.716007 1 Gd dzz
53 -0.679732 1 Gd dyy 55 0.679732 1 Gd dzz
Vector 115 Occ=0.000000D+00 E= 1.785316D+00
MO Center= 1.7D+00, 6.8D-10, 6.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.432713 2 Br fyyz 183 -2.309088 2 Br fyyz
175 -1.144248 2 Br fzzz 185 0.769687 2 Br fzzz
109 0.733879 1 Gd gxyyz 111 -0.244622 1 Gd gxzzz
89 0.112197 1 Gd fyyz 69 -0.050984 1 Gd fyyz
91 -0.037399 1 Gd fzzz 174 -0.034317 2 Br fyzz
Vector 116 Occ=0.000000D+00 E= 1.785316D+00
MO Center= 1.7D+00, 6.6D-10, 6.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.432713 2 Br fyzz 184 -2.309088 2 Br fyzz
172 -1.144248 2 Br fyyy 182 0.769687 2 Br fyyy
110 0.733879 1 Gd gxyzz 108 -0.244622 1 Gd gxyyy
90 0.112197 1 Gd fyzz 70 -0.050984 1 Gd fyzz
88 -0.037399 1 Gd fyyy 173 0.034317 2 Br fyyz
Vector 117 Occ=0.000000D+00 E= 1.795647D+00
MO Center= -1.8D-01, -2.6D-09, -2.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.992159 1 Gd dyz 106 -1.600054 1 Gd gxxyz
170 -1.409985 2 Br fxyz 158 1.290526 2 Br dyz
152 -1.244977 2 Br dyz 113 -1.235722 1 Gd gyyyz
115 -1.235722 1 Gd gyzzz 180 0.956051 2 Br fxyz
60 0.772350 1 Gd dyz 164 -0.657805 2 Br dyz
Vector 118 Occ=0.000000D+00 E= 1.795647D+00
MO Center= -1.8D-01, -2.5D-09, -2.5D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.996092 1 Gd dyy 49 -0.996092 1 Gd dzz
105 -0.799992 1 Gd gxxyy 107 0.799991 1 Gd gxxzz
169 -0.705005 2 Br fxyy 171 0.705005 2 Br fxzz
157 0.645262 2 Br dyy 159 -0.645263 2 Br dzz
151 -0.622488 2 Br dyy 153 0.622488 2 Br dzz
Vector 119 Occ=0.000000D+00 E= 1.807946D+00
MO Center= 1.7D+00, -1.0D-07, -1.0D-07, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 68.999159 2 Br s 121 -22.214503 2 Br s
154 -21.637630 2 Br dxx 157 -20.416681 2 Br dyy
159 -20.416681 2 Br dzz 123 18.884538 2 Br s
160 -12.934622 2 Br dxx 163 -12.248881 2 Br dyy
165 -12.248881 2 Br dzz 53 3.830842 1 Gd dyy
Vector 120 Occ=0.000000D+00 E= 1.814455D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.511182 2 Br fxyz 180 -4.091690 2 Br fxyz
106 -1.584000 1 Gd gxxyz 48 0.564213 1 Gd dyz
86 -0.413273 1 Gd fxyz 96 -0.399534 1 Gd fxyz
66 0.215292 1 Gd fxyz 152 -0.168327 2 Br dyz
158 0.168520 2 Br dyz 36 -0.166661 1 Gd dyz
Vector 121 Occ=0.000000D+00 E= 1.814455D+00
MO Center= 1.5D+00, -1.0D-10, -1.0D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.755588 2 Br fxyy 171 -2.755588 2 Br fxzz
179 -2.045843 2 Br fxyy 181 2.045843 2 Br fxzz
105 -0.791998 1 Gd gxxyy 107 0.791998 1 Gd gxxzz
47 0.282113 1 Gd dyy 49 -0.282113 1 Gd dzz
85 -0.206636 1 Gd fxyy 87 0.206636 1 Gd fxzz
Vector 122 Occ=0.000000D+00 E= 1.891110D+00
MO Center= 5.0D-01, 4.6D-09, 4.6D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.631186 2 Br s 20 7.194098 1 Gd px
23 6.869525 1 Gd px 130 6.579769 2 Br px
82 -5.246008 1 Gd fxxx 85 -4.373060 1 Gd fxyy
87 -4.373060 1 Gd fxzz 154 -3.976575 2 Br dxx
95 -3.811247 1 Gd fxyy 97 -3.811247 1 Gd fxzz
Vector 123 Occ=0.000000D+00 E= 1.912208D+00
MO Center= 1.2D+00, -3.7D-09, -3.7D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.551068 2 Br fxxy 168 2.530372 2 Br fxxz
108 2.226767 1 Gd gxyyy 110 2.226765 1 Gd gxyzz
109 2.208700 1 Gd gxyyz 111 2.208702 1 Gd gxzzz
177 -2.203648 2 Br fxxy 51 -2.175668 1 Gd dxy
178 -2.185771 2 Br fxxz 52 -2.158018 1 Gd dxz
Vector 124 Occ=0.000000D+00 E= 1.912208D+00
MO Center= 1.2D+00, -1.5D-10, -1.4D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -2.551068 2 Br fxxz 167 2.530372 2 Br fxxy
109 -2.226765 1 Gd gxyyz 111 -2.226767 1 Gd gxzzz
108 2.208702 1 Gd gxyyy 110 2.208700 1 Gd gxyzz
178 2.203648 2 Br fxxz 52 2.175668 1 Gd dxz
177 -2.185771 2 Br fxxy 51 -2.158018 1 Gd dxy
Vector 125 Occ=0.000000D+00 E= 1.993190D+00
MO Center= 3.0D-01, 4.4D-08, 4.3D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.758216 1 Gd gxxxy 104 3.729558 1 Gd gxxxz
51 -3.306507 1 Gd dxy 52 -3.281294 1 Gd dxz
108 2.169454 1 Gd gxyyy 110 2.169454 1 Gd gxyzz
109 2.152911 1 Gd gxyyz 111 2.152911 1 Gd gxzzz
155 1.515640 2 Br dxy 156 1.504082 2 Br dxz
Vector 126 Occ=0.000000D+00 E= 1.993190D+00
MO Center= 3.0D-01, -8.7D-10, -1.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -3.758216 1 Gd gxxxz 103 3.729558 1 Gd gxxxy
52 3.306507 1 Gd dxz 51 -3.281294 1 Gd dxy
109 -2.169454 1 Gd gxyyz 111 -2.169454 1 Gd gxzzz
108 2.152911 1 Gd gxyyy 110 2.152911 1 Gd gxyzz
156 -1.515640 2 Br dxz 155 1.504082 2 Br dxy
Vector 127 Occ=0.000000D+00 E= 2.065136D+00
MO Center= 1.3D+00, -2.2D-08, -2.2D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.000025 2 Br s 130 -9.991876 2 Br px
136 -8.779770 2 Br px 8 6.966328 1 Gd s
179 6.621321 2 Br fxyy 181 6.621321 2 Br fxzz
121 -6.077636 2 Br s 53 -6.042659 1 Gd dyy
55 -6.042659 1 Gd dzz 157 -5.801020 2 Br dyy
Vector 128 Occ=0.000000D+00 E= 2.114948D+00
MO Center= 1.7D+00, -1.9D-09, -2.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.079563 2 Br pz 131 18.203287 2 Br py
129 10.938414 2 Br pz 128 10.436041 2 Br py
135 -6.425043 2 Br pz 183 -6.225299 2 Br fyyz
185 -6.225301 2 Br fzzz 134 -6.129957 2 Br py
178 -6.106075 2 Br fxxz 182 -5.939389 2 Br fyyy
Vector 129 Occ=0.000000D+00 E= 2.114948D+00
MO Center= 1.7D+00, 1.1D-10, -1.2D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 19.079563 2 Br py 132 -18.203287 2 Br pz
128 10.938414 2 Br py 129 -10.436041 2 Br pz
134 -6.425043 2 Br py 182 -6.225301 2 Br fyyy
184 -6.225299 2 Br fyzz 135 6.129957 2 Br pz
177 -6.106075 2 Br fxxy 183 5.939387 2 Br fyyz
Vector 130 Occ=0.000000D+00 E= 2.252702D+00
MO Center= -8.6D-01, 5.0D-10, 5.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.255239 1 Gd fyyz 90 -2.211087 1 Gd fyzz
99 -1.175237 1 Gd fyyz 100 1.152229 1 Gd fyzz
91 -0.751708 1 Gd fzzz 69 -0.738410 1 Gd fyyz
88 0.736991 1 Gd fyyy 70 0.723954 1 Gd fyzz
79 -0.511497 1 Gd fyyz 80 0.501483 1 Gd fyzz
Vector 131 Occ=0.000000D+00 E= 2.252702D+00
MO Center= -8.6D-01, 4.6D-10, 4.6D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.255239 1 Gd fyzz 89 2.211087 1 Gd fyyz
100 -1.175237 1 Gd fyzz 99 -1.152229 1 Gd fyyz
88 -0.751708 1 Gd fyyy 70 -0.738410 1 Gd fyzz
91 -0.736991 1 Gd fzzz 69 -0.723954 1 Gd fyyz
80 -0.511497 1 Gd fyzz 79 -0.501483 1 Gd fyyz
Vector 132 Occ=0.000000D+00 E= 2.305020D+00
MO Center= -8.3D-01, 3.0D-10, 3.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.204657 1 Gd fxyz 96 -3.035902 1 Gd fxyz
66 -1.666165 1 Gd fxyz 180 -1.197129 2 Br fxyz
76 -1.147278 1 Gd fxyz 170 0.816412 2 Br fxyz
106 -0.403132 1 Gd gxxyz 113 0.274756 1 Gd gyyyz
115 0.274756 1 Gd gyzzz 54 -0.234538 1 Gd dyz
Vector 133 Occ=0.000000D+00 E= 2.305021D+00
MO Center= -8.3D-01, 2.7D-10, 2.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.602329 1 Gd fxyy 87 -2.602329 1 Gd fxzz
95 -1.517951 1 Gd fxyy 97 1.517951 1 Gd fxzz
65 -0.833083 1 Gd fxyy 67 0.833083 1 Gd fxzz
179 -0.598564 2 Br fxyy 181 0.598564 2 Br fxzz
75 -0.573640 1 Gd fxyy 77 0.573640 1 Gd fxzz
Vector 134 Occ=0.000000D+00 E= 2.351671D+00
MO Center= 8.2D-01, 3.0D-08, 3.0D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.261948 2 Br s 130 16.200349 2 Br px
121 -12.125472 2 Br s 157 -11.561815 2 Br dyy
159 -11.561815 2 Br dzz 123 9.298838 2 Br s
127 9.287962 2 Br px 154 -8.982329 2 Br dxx
160 -7.439403 2 Br dxx 176 -7.411079 2 Br fxxx
Vector 135 Occ=0.000000D+00 E= 2.462396D+00
MO Center= -8.5D-01, -6.8D-08, -6.8D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.908066 1 Gd dxy 52 2.892347 1 Gd dxz
103 -2.556840 1 Gd gxxxy 104 -2.543019 1 Gd gxxxz
93 -2.293170 1 Gd fxxy 94 -2.280775 1 Gd fxxz
83 2.218209 1 Gd fxxy 84 2.206219 1 Gd fxxz
108 -1.491356 1 Gd gxyyy 110 -1.491357 1 Gd gxyzz
Vector 136 Occ=0.000000D+00 E= 2.462396D+00
MO Center= -8.5D-01, 6.9D-10, -9.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.908066 1 Gd dxz 51 2.892347 1 Gd dxy
104 2.556840 1 Gd gxxxz 103 -2.543019 1 Gd gxxxy
94 2.293170 1 Gd fxxz 93 -2.280775 1 Gd fxxy
84 -2.218209 1 Gd fxxz 83 2.206219 1 Gd fxxy
109 1.491357 1 Gd gxyyz 111 1.491356 1 Gd gxzzz
Vector 137 Occ=0.000000D+00 E= 2.483299D+00
MO Center= -1.5D-01, 5.9D-08, 6.0D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.148461 2 Br s 130 10.119655 2 Br px
127 5.865340 2 Br px 154 -4.216773 2 Br dxx
114 -3.603875 1 Gd gyyzz 133 -3.579057 2 Br px
179 -3.333531 2 Br fxyy 181 -3.333531 2 Br fxzz
53 3.232400 1 Gd dyy 55 3.232400 1 Gd dzz
Vector 138 Occ=0.000000D+00 E= 2.704723D+00
MO Center= -1.8D-02, 4.2D-09, 4.4D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.053228 2 Br px 122 12.155598 2 Br s
127 10.256966 2 Br px 136 7.075355 2 Br px
53 7.028324 1 Gd dyy 55 7.028324 1 Gd dzz
114 -6.906324 1 Gd gyyzz 133 -5.933708 2 Br px
169 -5.818260 2 Br fxyy 171 -5.818260 2 Br fxzz
Vector 139 Occ=0.000000D+00 E= 3.578016D+00
MO Center= -8.5D-01, -2.0D-08, -2.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.479953 1 Gd gyyzz 105 16.569448 1 Gd gxxyy
107 16.569448 1 Gd gxxzz 53 -12.845406 1 Gd dyy
55 -12.845406 1 Gd dzz 50 -9.923239 1 Gd dxx
112 9.239792 1 Gd gyyyy 116 9.239792 1 Gd gzzzz
6 8.213986 1 Gd s 9 -7.424042 1 Gd s
Vector 140 Occ=0.000000D+00 E= 3.823799D+00
MO Center= -8.8D-01, 3.6D-10, 3.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.523071 1 Gd dyz 106 -39.211562 1 Gd gxxyz
113 -39.265647 1 Gd gyyyz 115 -39.265647 1 Gd gyzzz
48 -16.908013 1 Gd dyz 42 3.276510 1 Gd dyz
60 -2.471270 1 Gd dyz 164 0.328424 2 Br dyz
158 -0.275204 2 Br dyz 36 -0.262623 1 Gd dyz
Vector 141 Occ=0.000000D+00 E= 3.823831D+00
MO Center= -8.8D-01, 3.3D-10, 3.3D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.261525 1 Gd dyy 55 -31.261525 1 Gd dzz
105 -19.605775 1 Gd gxxyy 107 19.605775 1 Gd gxxzz
112 -19.632819 1 Gd gyyyy 116 19.632819 1 Gd gzzzz
47 -8.453999 1 Gd dyy 49 8.453999 1 Gd dzz
41 1.638251 1 Gd dyy 43 -1.638251 1 Gd dzz
Vector 142 Occ=0.000000D+00 E= 4.169443D+00
MO Center= 1.0D+00, -3.5D-08, -3.5D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 20.832113 1 Gd px 130 19.374145 2 Br px
85 -10.846524 1 Gd fxyy 87 -10.846524 1 Gd fxzz
82 -10.552203 1 Gd fxxx 127 10.397169 2 Br px
17 -7.085313 1 Gd px 169 -7.021544 2 Br fxyy
171 -7.021544 2 Br fxzz 166 -6.964631 2 Br fxxx
Vector 143 Occ=0.000000D+00 E= 4.197138D+00
MO Center= 1.4D+00, 2.1D-09, 2.1D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.741337 2 Br pz 131 25.419224 2 Br py
52 -15.683716 1 Gd dxz 51 -15.487458 1 Gd dxy
129 13.762615 2 Br pz 128 13.590397 2 Br py
109 9.980898 1 Gd gxyyz 111 9.980899 1 Gd gxzzz
108 9.856003 1 Gd gxyyy 110 9.856002 1 Gd gxyzz
Vector 144 Occ=0.000000D+00 E= 4.197138D+00
MO Center= 1.4D+00, -7.1D-11, -7.3D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.741337 2 Br py 132 -25.419224 2 Br pz
51 -15.683715 1 Gd dxy 52 15.487457 1 Gd dxz
128 13.762615 2 Br py 129 -13.590397 2 Br pz
108 9.980898 1 Gd gxyyy 110 9.980898 1 Gd gxyzz
109 -9.856002 1 Gd gxyyz 111 -9.856002 1 Gd gxzzz
Vector 145 Occ=0.000000D+00 E= 4.274947D+00
MO Center= -1.2D+00, 1.0D-07, 1.0D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.332064 1 Gd pz 21 31.062119 1 Gd py
52 19.848691 1 Gd dxz 51 19.677682 1 Gd dxy
84 -15.922735 1 Gd fxxz 83 -15.785551 1 Gd fxxy
89 -15.849820 1 Gd fyyz 91 -15.849821 1 Gd fzzz
88 -15.713265 1 Gd fyyy 90 -15.713264 1 Gd fyzz
Vector 146 Occ=0.000000D+00 E= 4.274947D+00
MO Center= -1.2D+00, 2.1D-10, -6.4D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.332064 1 Gd py 22 -31.062119 1 Gd pz
51 19.848691 1 Gd dxy 52 -19.677683 1 Gd dxz
83 -15.922735 1 Gd fxxy 84 15.785551 1 Gd fxxz
88 -15.849821 1 Gd fyyy 90 -15.849820 1 Gd fyzz
89 15.713264 1 Gd fyyz 91 15.713265 1 Gd fzzz
Vector 147 Occ=0.000000D+00 E= 4.353062D+00
MO Center= -4.4D-01, -4.6D-08, -4.7D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 41.224383 1 Gd px 82 -21.014596 1 Gd fxxx
85 -20.856844 1 Gd fxyy 87 -20.856844 1 Gd fxzz
17 -13.731629 1 Gd px 130 10.685255 2 Br px
50 8.769108 1 Gd dxx 23 6.682954 1 Gd px
122 6.604281 2 Br s 127 5.834102 2 Br px
Vector 148 Occ=0.000000D+00 E= 4.414368D+00
MO Center= -2.0D-01, 6.2D-11, -6.5D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -38.907332 1 Gd dxz 51 38.378405 1 Gd dxy
109 24.425949 1 Gd gxyyz 111 24.425951 1 Gd gxzzz
108 -24.093892 1 Gd gxyyy 110 -24.093890 1 Gd gxyzz
104 23.931728 1 Gd gxxxz 103 -23.606387 1 Gd gxxxy
22 16.033279 1 Gd pz 21 -15.815314 1 Gd py
Vector 149 Occ=0.000000D+00 E= 4.414368D+00
MO Center= -2.0D-01, -4.8D-08, -4.7D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 38.907332 1 Gd dxy 52 38.378405 1 Gd dxz
108 -24.425952 1 Gd gxyyy 110 -24.425949 1 Gd gxyzz
109 -24.093890 1 Gd gxyyz 111 -24.093892 1 Gd gxzzz
103 -23.931728 1 Gd gxxxy 104 -23.606387 1 Gd gxxxz
21 -16.033279 1 Gd py 22 -15.815314 1 Gd pz
Vector 150 Occ=0.000000D+00 E= 4.508361D+00
MO Center= 1.5D+00, 2.9D-08, 2.9D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.677222 2 Br px 127 23.034497 2 Br px
20 -17.378446 1 Gd px 166 -14.935032 2 Br fxxx
169 -14.867238 2 Br fxyy 171 -14.867238 2 Br fxzz
179 -12.096596 2 Br fxyy 181 -12.096596 2 Br fxzz
122 11.997243 2 Br s 176 -11.595018 2 Br fxxx
Vector 151 Occ=0.000000D+00 E= 5.283308D+00
MO Center= -5.8D-01, 2.5D-09, 2.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.762068 1 Gd dxx 102 -21.662107 1 Gd gxxxx
114 16.759838 1 Gd gyyzz 105 -14.084931 1 Gd gxxyy
107 -14.084931 1 Gd gxxzz 53 -11.809764 1 Gd dyy
55 -11.809764 1 Gd dzz 20 -8.613363 1 Gd px
112 8.379921 1 Gd gyyyy 116 8.379921 1 Gd gzzzz
Vector 152 Occ=0.000000D+00 E= 6.387190D+00
MO Center= -8.6D-01, 1.4D-09, 1.4D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.149137 1 Gd s 105 -6.620571 1 Gd gxxyy
107 -6.620571 1 Gd gxxzz 114 -5.879811 1 Gd gyyzz
6 -4.823701 1 Gd s 50 4.441557 1 Gd dxx
102 -3.650982 1 Gd gxxxx 53 3.248869 1 Gd dyy
55 3.248869 1 Gd dzz 44 -3.215391 1 Gd dxx
Vector 153 Occ=0.000000D+00 E= 7.184897D+00
MO Center= -8.6D-01, -7.8D-10, -7.8D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.713202 1 Gd fyzz 79 2.617688 1 Gd fyyz
90 -1.854283 1 Gd fyzz 89 -1.789006 1 Gd fyyz
70 -1.516636 1 Gd fyzz 69 -1.463245 1 Gd fyyz
78 -0.904409 1 Gd fyyy 81 -0.872571 1 Gd fzzz
88 0.618047 1 Gd fyyy 91 0.596290 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 7.184897D+00
MO Center= -8.6D-01, -7.0D-10, -7.0D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.713202 1 Gd fyyz 80 -2.617688 1 Gd fyzz
89 -1.854283 1 Gd fyyz 90 1.789006 1 Gd fyzz
69 -1.516636 1 Gd fyyz 70 1.463245 1 Gd fyzz
81 -0.904409 1 Gd fzzz 78 0.872571 1 Gd fyyy
91 0.618047 1 Gd fzzz 88 -0.596290 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.214580D+00
MO Center= -8.6D-01, -3.9D-10, -3.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.181789 1 Gd fxyz 86 -4.289955 1 Gd fxyz
66 -3.438155 1 Gd fxyz 96 1.478768 1 Gd fxyz
180 0.317752 2 Br fxyz 170 -0.139235 2 Br fxyz
106 0.114425 1 Gd gxxyz 164 -0.078664 2 Br dyz
42 0.060617 1 Gd dyz 60 0.050678 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.214581D+00
MO Center= -8.6D-01, -4.4D-10, -4.4D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.090894 1 Gd fxyy 77 -3.090894 1 Gd fxzz
85 -2.144977 1 Gd fxyy 87 2.144977 1 Gd fxzz
65 -1.719078 1 Gd fxyy 67 1.719078 1 Gd fxzz
95 0.739384 1 Gd fxyy 97 -0.739384 1 Gd fxzz
179 0.158876 2 Br fxyy 181 -0.158876 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.306827D+00
MO Center= -9.1D-01, 2.1D-09, 2.1D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.792150 1 Gd fxxy 74 2.785941 1 Gd fxxz
83 -2.036693 1 Gd fxxy 84 -2.032164 1 Gd fxxz
63 -1.529651 1 Gd fxxy 64 -1.526250 1 Gd fxxz
93 1.008597 1 Gd fxxy 94 1.006354 1 Gd fxxz
78 -0.705137 1 Gd fyyy 79 -0.703575 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.306827D+00
MO Center= -9.1D-01, 7.0D-12, -3.6D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.785941 1 Gd fxxy 74 -2.792150 1 Gd fxxz
83 -2.032164 1 Gd fxxy 84 2.036693 1 Gd fxxz
63 -1.526250 1 Gd fxxy 64 1.529651 1 Gd fxxz
93 1.006354 1 Gd fxxy 94 -1.008597 1 Gd fxxz
78 -0.703570 1 Gd fyyy 79 0.705143 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.377294D+00
MO Center= -9.3D-01, -1.7D-09, -1.7D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.472563 2 Br s 75 2.448538 1 Gd fxyy
77 2.448538 1 Gd fxzz 85 -2.039348 1 Gd fxyy
87 -2.039348 1 Gd fxzz 72 -1.614828 1 Gd fxxx
26 -1.460613 1 Gd px 65 -1.313930 1 Gd fxyy
67 -1.313930 1 Gd fxzz 136 -1.276387 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.710984D+00
MO Center= -8.7D-01, 8.0D-10, 8.0D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 14.981193 1 Gd dyz 106 -8.608077 1 Gd gxxyz
113 -8.613436 1 Gd gyyyz 115 -8.613436 1 Gd gyzzz
48 -7.353980 1 Gd dyz 42 5.563567 1 Gd dyz
36 -2.526245 1 Gd dyz 60 -0.916326 1 Gd dyz
164 0.137967 2 Br dyz 158 -0.097367 2 Br dyz
Vector 161 Occ=0.000000D+00 E= 7.710985D+00
MO Center= -8.7D-01, 7.1D-10, 7.1D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.490639 1 Gd dyy 55 -7.490639 1 Gd dzz
105 -4.304065 1 Gd gxxyy 107 4.304065 1 Gd gxxzz
112 -4.306744 1 Gd gyyyy 116 4.306744 1 Gd gzzzz
47 -3.677001 1 Gd dyy 49 3.677001 1 Gd dzz
41 2.781785 1 Gd dyy 43 -2.781785 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 8.041425D+00
MO Center= -8.1D-01, 2.5D-07, 2.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.969446 1 Gd dxy 52 17.961074 1 Gd dxz
108 -10.712417 1 Gd gxyyy 109 -10.707425 1 Gd gxyyz
110 -10.712416 1 Gd gxyzz 111 -10.707426 1 Gd gxzzz
103 -10.374330 1 Gd gxxxy 104 -10.369496 1 Gd gxxxz
45 -7.298374 1 Gd dxy 46 -7.294974 1 Gd dxz
Vector 163 Occ=0.000000D+00 E= 8.041425D+00
MO Center= -8.1D-01, 2.3D-10, 4.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.961074 1 Gd dxy 52 -17.969446 1 Gd dxz
108 -10.707426 1 Gd gxyyy 109 10.712416 1 Gd gxyyz
110 -10.707425 1 Gd gxyzz 111 10.712417 1 Gd gxzzz
103 -10.369496 1 Gd gxxxy 104 10.374330 1 Gd gxxxz
45 -7.294974 1 Gd dxy 46 7.298374 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 8.052803D+00
MO Center= -8.7D-01, -2.0D-07, -2.0D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.163986 1 Gd s 8 -23.153219 1 Gd s
114 16.292545 1 Gd gyyzz 105 15.226857 1 Gd gxxyy
107 15.226857 1 Gd gxxzz 47 9.939073 1 Gd dyy
49 9.939073 1 Gd dzz 44 9.138134 1 Gd dxx
53 -8.576784 1 Gd dyy 55 -8.576784 1 Gd dzz
Vector 165 Occ=0.000000D+00 E= 9.213506D+00
MO Center= 1.1D+00, 2.8D-08, 2.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 41.364184 2 Br s 122 35.815952 2 Br s
119 32.143890 2 Br s 121 -18.024034 2 Br s
157 -16.039159 2 Br dyy 159 -16.039159 2 Br dzz
154 -15.357427 2 Br dxx 50 -12.431496 1 Gd dxx
148 -11.801189 2 Br dxx 151 -11.769169 2 Br dyy
Vector 166 Occ=0.000000D+00 E= 9.691646D+00
MO Center= -9.2D-01, -2.6D-07, -2.6D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 147.859147 1 Gd px 82 -59.427442 1 Gd fxxx
85 -59.257359 1 Gd fxyy 87 -59.257359 1 Gd fxzz
17 -52.799702 1 Gd px 23 -17.922607 1 Gd px
120 8.203651 2 Br s 50 7.227226 1 Gd dxx
119 6.428626 2 Br s 122 5.771446 2 Br s
Vector 167 Occ=0.000000D+00 E= 9.697958D+00
MO Center= -8.6D-01, 1.7D-07, 1.6D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 110.161256 1 Gd py 22 108.521928 1 Gd pz
83 -44.383122 1 Gd fxxy 88 -44.410566 1 Gd fyyy
90 -44.410563 1 Gd fyzz 84 -43.722649 1 Gd fxxz
89 -43.749682 1 Gd fyyz 91 -43.749685 1 Gd fzzz
18 -39.433110 1 Gd py 19 -38.846299 1 Gd pz
Vector 168 Occ=0.000000D+00 E= 9.697958D+00
MO Center= -8.6D-01, -1.3D-09, 1.6D-09, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -110.161256 1 Gd pz 21 108.521928 1 Gd py
84 44.383122 1 Gd fxxz 89 44.410563 1 Gd fyyz
91 44.410566 1 Gd fzzz 83 -43.722649 1 Gd fxxy
88 -43.749685 1 Gd fyyy 90 -43.749682 1 Gd fyzz
19 39.433110 1 Gd pz 18 -38.846299 1 Gd py
Vector 169 Occ=0.000000D+00 E= 1.028682D+01
MO Center= -1.6D-01, 2.7D-08, 2.7D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 48.666818 1 Gd px 50 -36.264639 1 Gd dxx
120 -22.236734 2 Br s 85 -21.730944 1 Gd fxyy
87 -21.730944 1 Gd fxzz 82 -20.782402 1 Gd fxxx
102 19.785996 1 Gd gxxxx 17 -18.417259 1 Gd px
119 -17.623931 2 Br s 105 15.441011 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.780223D+01
MO Center= -8.8D-01, 5.1D-08, 5.1D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.851792 1 Gd s 5 -26.894727 1 Gd s
8 -21.200178 1 Gd s 38 -13.306212 1 Gd dxx
41 -13.028636 1 Gd dyy 43 -13.028636 1 Gd dzz
105 12.556625 1 Gd gxxyy 107 12.556625 1 Gd gxxzz
44 10.989487 1 Gd dxx 114 11.022028 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.926979D+01
MO Center= -8.6D-01, -5.3D-08, -5.1D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 59.087778 1 Gd py 22 56.915596 1 Gd pz
83 -25.645843 1 Gd fxxy 88 -25.657827 1 Gd fyyy
90 -25.657826 1 Gd fyzz 84 -24.703052 1 Gd fxxz
89 -24.714595 1 Gd fyyz 91 -24.714595 1 Gd fzzz
73 -12.535938 1 Gd fxxy 78 -12.529683 1 Gd fyyy
Vector 172 Occ=0.000000D+00 E= 1.926979D+01
MO Center= -8.6D-01, 1.0D-09, -1.1D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -59.087778 1 Gd pz 21 56.915596 1 Gd py
84 25.645843 1 Gd fxxz 89 25.657826 1 Gd fyyz
91 25.657827 1 Gd fzzz 83 -24.703052 1 Gd fxxy
88 -24.714595 1 Gd fyyy 90 -24.714595 1 Gd fyzz
74 12.535938 1 Gd fxxz 79 12.529684 1 Gd fyyz
Vector 173 Occ=0.000000D+00 E= 1.931564D+01
MO Center= -8.4D-01, -8.9D-10, -8.9D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 83.772918 1 Gd px 82 -36.440410 1 Gd fxxx
85 -36.493496 1 Gd fxyy 87 -36.493496 1 Gd fxzz
72 -17.466565 1 Gd fxxx 75 -17.437938 1 Gd fxyy
77 -17.437938 1 Gd fxzz 14 7.044188 1 Gd px
23 -5.989544 1 Gd px 50 -2.188432 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.757577D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.162869 1 Gd s 32 -35.759494 1 Gd dxx
35 -35.793900 1 Gd dyy 37 -35.793900 1 Gd dzz
4 -33.744373 1 Gd s 3 20.619410 1 Gd s
38 -19.852050 1 Gd dxx 41 -19.703813 1 Gd dyy
43 -19.703813 1 Gd dzz 8 -17.971304 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.357921D+01
MO Center= -8.6D-01, -7.3D-10, 1.0D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.124109 1 Gd pz 18 -23.984958 1 Gd py
74 -13.841425 1 Gd fxxz 79 -13.836424 1 Gd fyyz
81 -13.836424 1 Gd fzzz 22 -13.238691 1 Gd pz
73 9.728781 1 Gd fxxy 78 9.725266 1 Gd fyyy
80 9.725266 1 Gd fyzz 21 9.305135 1 Gd py
Vector 176 Occ=0.000000D+00 E= 5.357921D+01
MO Center= -8.6D-01, 6.0D-09, 4.2D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 34.124109 1 Gd py 19 23.984958 1 Gd pz
73 -13.841425 1 Gd fxxy 78 -13.836424 1 Gd fyyy
80 -13.836424 1 Gd fyzz 21 -13.238691 1 Gd py
74 -9.728781 1 Gd fxxz 79 -9.725266 1 Gd fyyz
81 -9.725266 1 Gd fzzz 22 -9.305135 1 Gd pz
Vector 177 Occ=0.000000D+00 E= 5.369000D+01
MO Center= -8.6D-01, 6.1D-11, 6.1D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.292208 1 Gd px 72 -17.033941 1 Gd fxxx
75 -17.017910 1 Gd fxyy 77 -17.017910 1 Gd fxzz
20 -14.760760 1 Gd px 23 10.266109 1 Gd px
62 -6.668046 1 Gd fxxx 65 -6.672282 1 Gd fxyy
67 -6.672282 1 Gd fxzz 92 -3.741487 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.754770D+01
MO Center= 1.7D+00, -5.9D-12, -6.0D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.792409 2 Br s 142 -15.988056 2 Br dxx
145 -15.985243 2 Br dyy 147 -15.985243 2 Br dzz
118 15.377823 2 Br s 121 13.328191 2 Br s
120 5.488839 2 Br s 148 -4.080300 2 Br dxx
151 -4.098148 2 Br dyy 153 -4.098148 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.091490D+02
MO Center= -8.6D-01, -3.3D-10, -3.3D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.589766 1 Gd s 4 -49.844127 1 Gd s
32 -38.140748 1 Gd dxx 35 -38.159781 1 Gd dyy
37 -38.159781 1 Gd dzz 3 37.559014 1 Gd s
2 -18.596409 1 Gd s 5 15.712897 1 Gd s
38 -15.438845 1 Gd dxx 41 -15.354603 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.294082D+02
MO Center= -8.6D-01, -6.1D-13, 6.0D-13, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.897696 1 Gd py 22 -37.283589 1 Gd pz
18 -28.606933 1 Gd py 19 28.143376 1 Gd pz
15 19.269558 1 Gd py 16 -18.957308 1 Gd pz
63 15.776968 1 Gd fxxy 68 15.777292 1 Gd fyyy
70 15.777292 1 Gd fyzz 64 -15.521312 1 Gd fxxz
Vector 181 Occ=0.000000D+00 E= 1.294082D+02
MO Center= -8.6D-01, -8.3D-11, -8.5D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 37.897696 1 Gd pz 21 37.283589 1 Gd py
19 -28.606933 1 Gd pz 18 -28.143376 1 Gd py
16 19.269558 1 Gd pz 15 18.957308 1 Gd py
64 15.776968 1 Gd fxxz 69 15.777292 1 Gd fyyz
71 15.777292 1 Gd fzzz 63 15.521312 1 Gd fxxy
Vector 182 Occ=0.000000D+00 E= 1.294510D+02
MO Center= -8.6D-01, 1.2D-11, 1.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.759965 1 Gd px 17 -40.052542 1 Gd px
14 27.028455 1 Gd px 62 22.145493 1 Gd fxxx
65 22.146400 1 Gd fxyy 67 22.146400 1 Gd fxzz
82 -17.938298 1 Gd fxxx 85 -17.931176 1 Gd fxyy
87 -17.931176 1 Gd fxzz 23 -12.026496 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.572310D+02
MO Center= -8.6D-01, -5.2D-11, -5.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 60.004543 1 Gd s 3 33.743688 1 Gd s
4 -32.541206 1 Gd s 32 -20.546624 1 Gd dxx
35 -20.554584 1 Gd dyy 37 -20.554584 1 Gd dzz
2 -18.272949 1 Gd s 5 12.774745 1 Gd s
38 -7.342081 1 Gd dxx 41 -7.306443 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.678393D+02
MO Center= -8.6D-01, -2.0D-12, -2.0D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 33.854141 1 Gd s 3 27.838440 1 Gd s
4 -21.363733 1 Gd s 2 -18.259875 1 Gd s
32 -12.102360 1 Gd dxx 35 -12.106090 1 Gd dyy
37 -12.106090 1 Gd dzz 5 9.042826 1 Gd s
7 -4.028107 1 Gd s 38 -3.938372 1 Gd dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 15 14 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 26 27 25 28 32 33
overlap 1.000 1.000 1.000 0.987 0.999 0.999 0.998 0.998 0.998 0.998
alpha 31 32 33 34 35 36 37 38 39 40
beta 36 34 35 37 38 29 30 31 39 41
overlap 0.904 0.997 0.997 0.977 0.977 0.866 0.979 0.979 0.774 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 152 46 45 47 48 49
overlap 0.998 0.996 0.996 0.954 0.571 0.996 0.996 0.985 0.900 0.994
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 54 53 52 55 56 57 58 59
overlap 0.994 0.955 0.739 0.739 0.960 0.995 0.995 0.958 0.991 0.991
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 63 62 61 64 65 66 67 68 69
overlap 0.939 0.996 0.996 0.992 0.715 0.715 0.978 0.719 0.719 0.972
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 71 72 73 74 75 77 76 82 81
overlap 0.997 0.972 0.972 0.974 0.790 0.790 0.787 0.787 0.989 0.989
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 79 78 83 86 87 84 85 89 88
overlap 0.967 0.967 0.959 0.983 0.991 0.991 0.901 0.901 0.995 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 90 91 92 93 95 96 94 97 99 100
overlap 0.951 1.000 1.000 0.952 0.997 0.997 0.999 0.996 1.000 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 98 102 101 103 104 106 107 105 108 109
overlap 0.987 0.940 0.940 0.999 0.999 0.995 0.995 0.982 0.996 0.993
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 114 113 111 112 117 118 115 116 119
overlap 0.993 0.720 0.720 0.974 0.974 0.705 0.705 1.000 1.000 0.987
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 120 122 123 124 125 126 127 128 129
overlap 0.977 0.977 0.986 0.951 0.951 0.953 0.953 0.998 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 130 132 133 134 135 136 137 138 139
overlap 0.839 0.839 0.999 0.999 0.996 0.999 0.999 0.992 0.992 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 141 142 145 146 143 144 147 148 149
overlap 1.000 1.000 0.981 0.952 0.952 0.953 0.953 0.975 0.990 0.990
alpha 151 152 153 154 155 156 157 158 159 160
beta 150 151 153 154 155 156 157 158 159 160
overlap 0.992 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 164 162 163 165 166 167 168 169 170
overlap 1.000 0.965 1.000 1.000 0.995 0.998 0.999 0.999 0.997 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 176 175 177 178 179 180
overlap 0.999 0.999 1.000 1.000 0.985 0.985 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
center of mass
--------------
x = -0.01790505 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1226.459052281997 0.000000000000
0.000000000000 0.000000000000 1226.459052281997
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -39.000000 -31.000000 71.000000
1 1 0 0 -2.636871 -20.571862 -34.366539 52.301529
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -25.256818 -249.596537 -224.360090 448.699809
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -30.279546 -17.660588 -12.618957 0.000000
2 0 1 1 0.000000 0.000000 -0.000000 0.000000
2 0 0 2 -30.279546 -17.660588 -12.618957 0.000000
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-155945-perm/dft-pbe-155945.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 464.7 date: Sun May 8 20:26:46 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42096E-07
Largest S eigenvalue : 8.42096E-07
Time after variat. SCF: 466.7
Time prior to 1st pass: 466.8
Total DFT energy = -3339.739132755884
One electron energy = -5446.762809201233
Coulomb energy = 1981.741617852225
Exchange-Corr. energy = -137.350006722133
Nuclear repulsion energy = 262.632065315257
Numeric. integr. density = 69.999999864796
Total iterative time = 24.4s
--------------------------
Expectation value of S2:
--------------------------
= 20.0457 (Exact = 20.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.623296 0.000000 0.000000 0.001292 0.000000 0.000000
2 Br 3.174291 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 507.3 date: Sun May 8 20:27:29 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42396E-07
Largest S eigenvalue : 8.42396E-07
Time after variat. SCF: 509.2
Time prior to 1st pass: 509.3
Total DFT energy = -3339.739132795334
One electron energy = -5444.583610988126
Coulomb energy = 1980.650551614598
Exchange-Corr. energy = -137.347833141485
Nuclear repulsion energy = 261.541759719679
Numeric. integr. density = 69.999999869206
Total iterative time = 24.6s
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.643296 0.000000 0.000000 -0.001271 0.000000 0.000000
2 Br 3.174291 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 552.1 date: Sun May 8 20:28:14 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42247E-07
Largest S eigenvalue : 8.42247E-07
Time after variat. SCF: 554.0
Time prior to 1st pass: 554.0
Total DFT energy = -3339.739138674467
One electron energy = -5445.669822083867
Coulomb energy = 1981.194310645197
Exchange-Corr. energy = -137.348838843326
Nuclear repulsion energy = 262.085211607529
Numeric. integr. density = 69.999999669758
Total iterative time = 20.5s
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.633296 0.010000 0.000000 -0.000003 0.000000 -0.000000
2 Br 3.174291 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 592.7 date: Sun May 8 20:28:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42247E-07
Largest S eigenvalue : 8.42247E-07
Time after variat. SCF: 594.7
Time prior to 1st pass: 594.7
Total DFT energy = -3339.739138675411
One electron energy = -5445.669822172757
Coulomb energy = 1981.194310745454
Exchange-Corr. energy = -137.348838855638
Nuclear repulsion energy = 262.085211607529
Numeric. integr. density = 69.999999670104
Total iterative time = 19.6s
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.633296 -0.010000 0.000000 -0.000003 -0.000000 -0.000000
2 Br 3.174291 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 630.8 date: Sun May 8 20:29:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42247E-07
Largest S eigenvalue : 8.42247E-07
Time after variat. SCF: 632.8
Time prior to 1st pass: 632.8
Total DFT energy = -3339.739138674462
One electron energy = -5445.669822083758
Coulomb energy = 1981.194310645077
Exchange-Corr. energy = -137.348838843310
Nuclear repulsion energy = 262.085211607529
Numeric. integr. density = 69.999999669758
Total iterative time = 20.3s
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.633296 0.000000 0.010000 -0.000003 -0.000000 0.000000
2 Br 3.174291 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 670.5 date: Sun May 8 20:30:12 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42247E-07
Largest S eigenvalue : 8.42247E-07
Time after variat. SCF: 672.4
Time prior to 1st pass: 672.5
Total DFT energy = -3339.739138675404
One electron energy = -5445.669822172793
Coulomb energy = 1981.194310745503
Exchange-Corr. energy = -137.348838855644
Nuclear repulsion energy = 262.085211607529
Numeric. integr. density = 69.999999670104
Total iterative time = 19.8s
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.633296 0.000000 -0.010000 -0.000003 -0.000000 -0.000000
2 Br 3.174291 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 709.6 date: Sun May 8 20:30:51 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42396E-07
Largest S eigenvalue : 8.42396E-07
Time after variat. SCF: 711.5
Time prior to 1st pass: 711.5
Total DFT energy = -3339.739132788767
One electron energy = -5444.583611014818
Coulomb energy = 1980.650551639733
Exchange-Corr. energy = -137.347833133360
Nuclear repulsion energy = 261.541759719679
Numeric. integr. density = 69.999999869205
Total iterative time = 23.1s
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.633296 0.000000 0.000000 -0.001271 0.000000 0.000000
2 Br 3.184291 0.000000 0.000000 0.001271 -0.000000 -0.000000
atom: 2 xyz: 1(-) wall time: 751.0 date: Sun May 8 20:31:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42096E-07
Largest S eigenvalue : 8.42096E-07
Time after variat. SCF: 752.9
Time prior to 1st pass: 752.9
Total DFT energy = -3339.739132742667
One electron energy = -5446.762809328668
Coulomb energy = 1981.741617997900
Exchange-Corr. energy = -137.350006727157
Nuclear repulsion energy = 262.632065315257
Numeric. integr. density = 69.999999864797
Total iterative time = 24.1s
--------------------------
Expectation value of S2:
--------------------------
= 20.0457 (Exact = 20.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.633296 0.000000 0.000000 0.001292 0.000000 0.000000
2 Br 3.164291 0.000000 0.000000 -0.001292 -0.000000 -0.000000
atom: 2 xyz: 2(+) wall time: 796.7 date: Sun May 8 20:32:19 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42247E-07
Largest S eigenvalue : 8.42247E-07
Time after variat. SCF: 798.7
Time prior to 1st pass: 798.7
Total DFT energy = -3339.739138665615
One electron energy = -5445.669822139582
Coulomb energy = 1981.194310715802
Exchange-Corr. energy = -137.348838849364
Nuclear repulsion energy = 262.085211607529
Numeric. integr. density = 69.999999670104
Total iterative time = 21.2s
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.633296 0.000000 0.000000 -0.000003 -0.000000 -0.000000
2 Br 3.174291 0.010000 0.000000 0.000003 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 835.3 date: Sun May 8 20:32:57 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42247E-07
Largest S eigenvalue : 8.42247E-07
Time after variat. SCF: 837.3
Time prior to 1st pass: 837.3
Total DFT energy = -3339.739138664657
One electron energy = -5445.669822050690
Coulomb energy = 1981.194310615558
Exchange-Corr. energy = -137.348838837055
Nuclear repulsion energy = 262.085211607529
Numeric. integr. density = 69.999999669758
Total iterative time = 21.3s
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.633296 0.000000 0.000000 -0.000003 0.000000 -0.000000
2 Br 3.174291 -0.010000 0.000000 0.000003 -0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 874.9 date: Sun May 8 20:33:37 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42247E-07
Largest S eigenvalue : 8.42247E-07
Time after variat. SCF: 876.8
Time prior to 1st pass: 876.9
Total DFT energy = -3339.739138665600
One electron energy = -5445.669822139612
Coulomb energy = 1981.194310715852
Exchange-Corr. energy = -137.348838849369
Nuclear repulsion energy = 262.085211607529
Numeric. integr. density = 69.999999670104
Total iterative time = 20.4s
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.633296 0.000000 0.000000 -0.000003 -0.000000 -0.000000
2 Br 3.174291 0.000000 0.010000 0.000003 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 918.3 date: Sun May 8 20:34:20 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42247E-07
Largest S eigenvalue : 8.42247E-07
Time after variat. SCF: 920.2
Time prior to 1st pass: 920.3
Total DFT energy = -3339.739138664655
One electron energy = -5445.669822050599
Coulomb energy = 1981.194310615456
Exchange-Corr. energy = -137.348838837041
Nuclear repulsion energy = 262.085211607529
Numeric. integr. density = 69.999999669758
Total iterative time = 20.2s
--------------------------
Expectation value of S2:
--------------------------
= 20.0458 (Exact = 20.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Gd -1.633296 0.000000 0.000000 -0.000003 -0.000000 0.000000
2 Br 3.174291 0.000000 -0.010000 0.000003 0.000000 -0.000000
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.1281 -0.0000 -0.0000 -0.1281 0.0000 0.0000
2 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
3 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
4 -0.1281 0.0000 0.0000 0.1281 -0.0000 -0.0000
5 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
6 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.8632 [ 8.9493]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = -0.8632 [ -4.1461]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 1.2020 [ 5.7734]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.2020 [ -0.9702]
d_dipole_y/ = 0.0000 [ 0.0000]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 1.2020 [ 5.7734]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.2020 [ -0.9702]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-155945-perm/dft-pbe-155945.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-155945-perm/dft-pbe-155945.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-155945-perm/dft-pbe-155945.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
--------------------------------------------------------------------------
Gd 1 -1.6332957D+00 0.0000000D+00 0.0000000D+00 1.5792410D+02
Br 2 3.1742907D+00 0.0000000D+00 0.0000000D+00 7.9916500D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 8.11199D-01
2 -8.06299D-07 1.66320D-04
3 -8.07088D-07 1.52023D-07 1.66321D-04
4 -1.14035D+00 5.69778D-07 5.70684D-07 1.60304D+00
5 1.69695D-06 -2.33784D-04 -2.14028D-07 -1.59293D-06 3.28641D-04
6 1.69851D-06 -2.13382D-07 -2.33786D-04 -1.59498D-06 3.00415D-07 3.28643D-04
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.37 0.02 0.02 3.61 3.62 252.58
1 0.06484 0.00000 0.00000 0.00000 0.00010 -0.04613
2 0.00005 0.06484 -0.00000 -0.03267 -0.03256 0.00000
3 0.00005 0.00000 0.06484 0.03256 -0.03267 0.00000
4 0.06484 0.00000 0.00000 0.00000 0.00010 0.09115
5 -0.00010 0.06484 0.00000 0.06456 0.06435 -0.00000
6 -0.00010 -0.00000 0.06484 -0.06435 0.06456 -0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.366 || 0.311 0.000 0.000
2 0.016 || 0.000 0.311 0.000
3 0.016 || 0.000 -0.000 0.311
4 3.615 || 0.000 -0.251 0.250
5 3.618 || 0.000 -0.250 -0.251
6 252.577 || -0.791 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.366 || 0.004205 0.097 4.099 4.983
2 0.016 || 0.004204 0.097 4.099 4.983
3 0.016 || 0.004204 0.097 4.099 4.983
4 3.615 || 0.005455 0.126 5.317 6.465
5 3.618 || 0.005455 0.126 5.317 6.465
6 252.577 || 0.027101 0.625 26.419 32.120
----------------------------------------------------------------------------
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:3.0815D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 8.11205D-01
2 2.51416D-22 0.00000D+00
3 2.09513D-22 0.00000D+00 0.00000D+00
4 -1.14035D+00 -3.53427D-22 -3.53427D-22 1.60303D+00
5 -2.35618D-22 3.01591D-20 2.94522D-23 4.96827D-22 0.00000D+00
6 -3.53427D-22 -2.94522D-23 -3.01591D-20 4.96827D-22 0.00000D+00 0.00000D+00
center of mass
--------------
x = -0.01790505 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1226.459052281997 0.000000000000
0.000000000000 0.000000000000 1226.459052281997
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.049085 cm-1 ( 0.070620 K)
C= 0.049085 cm-1 ( 0.070620 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 0.361 kcal/mol ( 0.000575 au)
Thermal correction to Energy = 2.144 kcal/mol ( 0.003417 au)
Thermal correction to Enthalpy = 2.737 kcal/mol ( 0.004361 au)
Total Entropy = 62.562 cal/mol-K
- Translational = 42.282 cal/mol-K (mol. weight = 237.8406)
- Rotational = 18.568 cal/mol-K (symmetry # = 1)
- Vibrational = 1.712 cal/mol-K
Cv (constant volume heat capacity) = 6.723 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 1.758 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 0.00 252.58
1 0.00000 0.00000 0.00000 0.00000 0.06484 -0.04613
2 0.07957 0.00000 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.07957 0.00000 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.06484 0.09115
5 0.00000 0.00000 0.11186 0.00000 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.11186 0.00000 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.000 0.459 -0.000
2 0.000 || 0.000 -0.000 0.459
3 0.000 || -0.000 -0.109 0.000
4 0.000 || -0.000 0.000 -0.109
5 0.000 || 0.311 0.000 0.000
6 252.577 || -0.791 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.009149 0.211 8.918 10.843
2 0.000 || 0.009149 0.211 8.918 10.843
3 0.000 || 0.000511 0.012 0.498 0.605
4 0.000 || 0.000511 0.012 0.498 0.605
5 0.000 || 0.004204 0.097 4.099 4.983
6 252.577 || 0.027101 0.625 26.419 32.120
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 472.1s wall: 504.8s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Gd 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 36.000 2.223
2 35.000 2.160
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.63329565 0.00000000 0.00000000 2.223
2 3.17429065 0.00000000 0.00000000 2.160
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 104, 0 ) 0
2 ( 104, 0 ) 0
number of -cosmo- surface points = 208
molecular surface = 96.393 angstrom**2
molecular volume = 70.455 angstrom**3
G(cav/disp) = 1.342 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 : 70
Alpha electrons : 39
Beta electrons : 31
Charge : 1
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 185
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Gd 1.80 123 13.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 235
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42247E-07
Largest S eigenvalue : 8.42247E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.42D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=9
Time after variat. SCF: 959.7
Time prior to 1st pass: 959.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62215616
Stack Space remaining (MW): 62.26 62257636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -3339.7391391826 -3.60D+03 7.28D-06 3.15D-08 963.2
1.61D-06 6.47D-09
d= 0,ls=0.0,diis 2 -3339.7391391104 7.22D-08 9.11D-06 9.65D-07 966.8
4.05D-07 1.63D-07
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62214896
Stack Space remaining (MW): 62.26 62257636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -3339.8710230430 -1.32D-01 9.03D-03 8.01D-03 971.3
2.27D-03 6.12D-03
d= 0,ls=0.0,diis 2 -3339.8742133578 -3.19D-03 6.68D-03 3.25D-02 975.9
5.48D-04 1.64D-02
d= 0,ls=0.0,diis 3 -3339.8379947155 3.62D-02 5.45D-03 8.11D-01 980.1
1.84D-04 9.43D-02
d= 0,ls=0.0,diis 4 -3339.8849755147 -4.70D-02 1.71D-03 9.27D-04 984.4
1.92D-04 5.83D-04
d= 0,ls=0.0,diis 5 -3339.8831509136 1.82D-03 1.52D-03 3.33D-02 988.7
5.59D-05 3.31D-03
d= 0,ls=0.0,diis 6 -3339.8850874379 -1.94D-03 3.54D-04 2.42D-03 992.9
1.38D-05 2.97D-04
d= 0,ls=0.0,diis 7 -3339.8852727107 -1.85D-04 2.17D-05 1.52D-05 997.3
4.15D-06 1.81D-06
d= 0,ls=0.0,diis 8 -3339.8852731363 -4.26D-07 9.75D-06 3.24D-06 1001.7
1.87D-06 6.76D-07
Total DFT energy = -3339.885273136303
One electron energy = -5431.724543937185
Coulomb energy = 1980.724642392829
Exchange-Corr. energy = -137.362114276243
Nuclear repulsion energy = 262.085778574647
COSMO energy = -13.609035890351
Numeric. integr. density = 69.999999880572
Total iterative time = 42.0s
COSMO solvation results
-----------------------
gas phase energy = -3339.739139110405
sol phase energy = -3339.885273136303
(electrostatic) solvation energy = 0.146134025898 ( 91.70 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.810262D+02
MO Center= 1.7D+00, 4.5D-15, 4.6D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.181334D+01
MO Center= 1.7D+00, 8.9D-12, 8.9D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969381 2 Br s 119 -0.059620 2 Br s
122 -0.053961 2 Br s 142 0.030797 2 Br dxx
145 0.030811 2 Br dyy 147 0.030811 2 Br dzz
120 -0.030601 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.572603D+01
MO Center= 1.7D+00, 1.9D-12, 1.9D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000400 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.572590D+01
MO Center= 1.7D+00, 2.6D-13, 1.4D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.710805 2 Br pz 125 0.703627 2 Br py
Vector 5 Occ=1.000000D+00 E=-5.572590D+01
MO Center= 1.7D+00, -1.2D-11, -1.2D-11, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.710805 2 Br py 126 0.703627 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.389410D+01
MO Center= -8.6D-01, -1.9D-09, -1.9D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.034804 1 Gd s 5 -0.989283 1 Gd s
3 -0.581386 1 Gd s 6 -0.349030 1 Gd s
2 0.150022 1 Gd s 1 -0.041973 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.683278D+00
MO Center= -8.6D-01, 1.8D-09, 1.8D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.509822 1 Gd py 16 0.509735 1 Gd pz
12 0.193493 1 Gd py 13 0.193460 1 Gd pz
18 -0.089899 1 Gd py 19 -0.089883 1 Gd pz
21 0.041377 1 Gd py 22 0.041370 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.683278D+00
MO Center= -8.6D-01, -1.3D-10, -1.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.509735 1 Gd py 16 -0.509822 1 Gd pz
12 0.193460 1 Gd py 13 -0.193493 1 Gd pz
18 -0.089883 1 Gd py 19 0.089899 1 Gd pz
21 0.041370 1 Gd py 22 -0.041377 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.679797D+00
MO Center= -8.6D-01, -5.8D-11, -5.8D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.721236 1 Gd px 11 0.273576 1 Gd px
17 -0.127354 1 Gd px 20 0.058405 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.399741D+00
MO Center= 1.7D+00, -6.1D-12, -6.0D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940104 2 Br s 121 0.065621 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.268950D+00
MO Center= 1.7D+00, -9.0D-12, -9.0D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016235 2 Br px 130 0.082463 2 Br px
133 0.031964 2 Br px 169 -0.029800 2 Br fxyy
171 -0.029800 2 Br fxzz 166 -0.029253 2 Br fxxx
179 -0.025229 2 Br fxyy 181 -0.025229 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.268155D+00
MO Center= 1.7D+00, 2.5D-11, 2.5D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.709497 2 Br py 129 0.711912 2 Br pz
131 0.043872 2 Br py 132 0.044021 2 Br pz
134 0.026912 2 Br py 135 0.027004 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.268155D+00
MO Center= 1.7D+00, -1.4D-12, -1.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.711912 2 Br py 129 -0.709497 2 Br pz
131 0.044021 2 Br py 132 -0.043872 2 Br pz
134 0.027004 2 Br py 135 -0.026912 2 Br pz
Vector 14 Occ=1.000000D+00 E=-5.186890D+00
MO Center= -8.6D-01, -3.0D-11, -3.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.252245 1 Gd dyz 42 0.520862 1 Gd dyz
48 0.135806 1 Gd dyz
Vector 15 Occ=1.000000D+00 E=-5.186883D+00
MO Center= -8.6D-01, -2.6D-11, -2.6D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.626122 1 Gd dyy 37 -0.626122 1 Gd dzz
41 0.260432 1 Gd dyy 43 -0.260432 1 Gd dzz
47 0.067902 1 Gd dyy 49 -0.067902 1 Gd dzz
Vector 16 Occ=1.000000D+00 E=-5.184906D+00
MO Center= -8.6D-01, -6.3D-12, -6.3D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885380 1 Gd dxy 34 0.885534 1 Gd dxz
39 0.368109 1 Gd dxy 40 0.368173 1 Gd dxz
45 0.096833 1 Gd dxy 46 0.096850 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-5.184906D+00
MO Center= -8.6D-01, -4.5D-11, -4.5D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885534 1 Gd dxy 34 -0.885380 1 Gd dxz
39 0.368173 1 Gd dxy 40 -0.368109 1 Gd dxz
45 0.096850 1 Gd dxy 46 -0.096833 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-5.183421D+00
MO Center= -8.6D-01, -1.0D-11, -1.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.722938 1 Gd dxx 35 -0.361594 1 Gd dyy
37 -0.361594 1 Gd dzz 38 0.300012 1 Gd dxx
41 -0.150366 1 Gd dyy 43 -0.150366 1 Gd dzz
44 0.079858 1 Gd dxx 47 -0.040381 1 Gd dyy
49 -0.040381 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.473264D+00
MO Center= 1.7D+00, -2.4D-11, -2.4D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965868 2 Br dxx 145 -0.483070 2 Br dyy
147 -0.483070 2 Br dzz 148 0.084588 2 Br dxx
151 -0.042978 2 Br dyy 153 -0.042978 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.472816D+00
MO Center= 1.7D+00, 3.0D-10, 3.1D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.182457 2 Br dxy 144 1.184079 2 Br dxz
149 0.103669 2 Br dxy 150 0.103811 2 Br dxz
Vector 21 Occ=1.000000D+00 E=-2.472816D+00
MO Center= 1.7D+00, 4.4D-13, 8.9D-15, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.184079 2 Br dxy 144 -1.182457 2 Br dxz
149 0.103811 2 Br dxy 150 -0.103669 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.472124D+00
MO Center= 1.7D+00, -7.1D-12, -7.2D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836855 2 Br dyy 147 -0.836855 2 Br dzz
151 0.073030 2 Br dyy 153 -0.073030 2 Br dzz
Vector 23 Occ=1.000000D+00 E=-2.472124D+00
MO Center= 1.7D+00, -6.7D-12, -6.8D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673709 2 Br dyz 152 0.146060 2 Br dyz
Vector 24 Occ=1.000000D+00 E=-1.901585D+00
MO Center= -8.6D-01, 9.2D-09, 9.2D-09, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.761815 1 Gd s 4 -0.468494 1 Gd s
8 -0.460979 1 Gd s 44 -0.199221 1 Gd dxx
47 -0.193188 1 Gd dyy 49 -0.193188 1 Gd dzz
1 0.161230 1 Gd s 3 0.135970 1 Gd s
7 -0.122969 1 Gd s 41 -0.070095 1 Gd dyy
Vector 25 Occ=1.000000D+00 E=-9.908959D-01
MO Center= -8.1D-01, 1.8D-10, 1.8D-10, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.805265 1 Gd px 14 0.482930 1 Gd px
23 0.366173 1 Gd px 17 0.293535 1 Gd px
11 0.138679 1 Gd px 82 -0.105113 1 Gd fxxx
85 -0.104931 1 Gd fxyy 87 -0.104931 1 Gd fxzz
120 0.061328 2 Br s 75 -0.056004 1 Gd fxyy
Vector 26 Occ=1.000000D+00 E=-9.872311D-01
MO Center= -8.6D-01, -9.0D-09, -8.9D-09, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.535555 1 Gd py 22 0.533565 1 Gd pz
15 0.347331 1 Gd py 16 0.346040 1 Gd pz
24 0.261940 1 Gd py 25 0.260966 1 Gd pz
18 0.227735 1 Gd py 19 0.226889 1 Gd pz
12 0.099780 1 Gd py 13 0.099409 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-9.872311D-01
MO Center= -8.6D-01, 1.7D-10, 1.4D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.533565 1 Gd py 22 -0.535555 1 Gd pz
15 0.346040 1 Gd py 16 -0.347331 1 Gd pz
24 0.260966 1 Gd py 25 -0.261940 1 Gd pz
18 0.226889 1 Gd py 19 -0.227735 1 Gd pz
12 0.099409 1 Gd py 13 -0.099780 1 Gd pz
Vector 28 Occ=1.000000D+00 E=-6.829077D-01
MO Center= 1.6D+00, 4.8D-10, 4.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.614407 2 Br s 122 0.467863 2 Br s
121 0.239558 2 Br s 20 -0.142607 1 Gd px
50 0.109661 1 Gd dxx 123 0.091354 2 Br s
14 -0.085812 1 Gd px 17 -0.058799 1 Gd px
157 -0.056562 2 Br dyy 159 -0.056562 2 Br dzz
Vector 29 Occ=1.000000D+00 E=-3.230472D-01
MO Center= -1.3D-01, -8.9D-11, -8.5D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.807336 1 Gd fxyy 67 0.807336 1 Gd fxzz
62 -0.540665 1 Gd fxxx 75 0.403782 1 Gd fxyy
77 0.403782 1 Gd fxzz 85 0.308792 1 Gd fxyy
87 0.308792 1 Gd fxzz 72 -0.274091 1 Gd fxxx
50 -0.232761 1 Gd dxx 82 -0.188242 1 Gd fxxx
Vector 30 Occ=1.000000D+00 E=-3.174333D-01
MO Center= -8.6D-01, 1.4D-10, 1.4D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.106237 1 Gd fyyz 70 1.096885 1 Gd fyzz
79 0.555472 1 Gd fyyz 80 0.550776 1 Gd fyzz
89 0.401421 1 Gd fyyz 90 0.398027 1 Gd fyzz
71 -0.361622 1 Gd fzzz 68 -0.358564 1 Gd fyyy
81 -0.181563 1 Gd fzzz 78 -0.180028 1 Gd fyyy
Vector 31 Occ=1.000000D+00 E=-3.174333D-01
MO Center= -8.6D-01, 3.7D-10, 3.7D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.106236 1 Gd fyzz 69 1.096884 1 Gd fyyz
80 -0.555472 1 Gd fyzz 79 0.550776 1 Gd fyyz
90 -0.401421 1 Gd fyzz 89 0.398027 1 Gd fyyz
68 0.361622 1 Gd fyyy 71 -0.358565 1 Gd fzzz
78 0.181564 1 Gd fyyy 81 -0.180029 1 Gd fzzz
Vector 32 Occ=1.000000D+00 E=-3.170323D-01
MO Center= -7.5D-01, 2.6D-09, 2.7D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.103174 1 Gd fxxy 64 1.100978 1 Gd fxxz
73 0.554809 1 Gd fxxy 74 0.553705 1 Gd fxxz
83 0.402565 1 Gd fxxy 84 0.401764 1 Gd fxxz
68 -0.282761 1 Gd fyyy 71 -0.282198 1 Gd fzzz
69 -0.254042 1 Gd fyyz 70 -0.254549 1 Gd fyzz
Vector 33 Occ=1.000000D+00 E=-3.170323D-01
MO Center= -7.5D-01, 5.8D-09, 5.7D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.100978 1 Gd fxxy 64 -1.103174 1 Gd fxxz
73 0.553705 1 Gd fxxy 74 -0.554810 1 Gd fxxz
83 0.401764 1 Gd fxxy 84 -0.402565 1 Gd fxxz
68 -0.282198 1 Gd fyyy 71 0.282760 1 Gd fzzz
69 0.254552 1 Gd fyyz 70 -0.254045 1 Gd fyzz
Vector 34 Occ=1.000000D+00 E=-3.159494D-01
MO Center= -8.6D-01, -5.6D-09, -5.6D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.532071 1 Gd fxyz 76 1.272046 1 Gd fxyz
86 0.917767 1 Gd fxyz 96 0.369454 1 Gd fxyz
Vector 35 Occ=1.000000D+00 E=-3.159159D-01
MO Center= -8.6D-01, -5.3D-09, -5.3D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.266095 1 Gd fxyy 67 -1.266095 1 Gd fxzz
75 0.636031 1 Gd fxyy 77 -0.636031 1 Gd fxzz
85 0.458951 1 Gd fxyy 87 -0.458951 1 Gd fxzz
95 0.184419 1 Gd fxyy 97 -0.184419 1 Gd fxzz
Vector 36 Occ=1.000000D+00 E=-2.952964D-01
MO Center= 5.2D-01, -3.9D-10, -4.2D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.553152 1 Gd fxyy 67 0.553152 1 Gd fxzz
50 0.459927 1 Gd dxx 62 -0.364328 1 Gd fxxx
130 -0.291234 2 Br px 6 -0.284621 1 Gd s
75 0.281090 1 Gd fxyy 77 0.281090 1 Gd fxzz
133 -0.255190 2 Br px 8 -0.209060 1 Gd s
Vector 37 Occ=1.000000D+00 E=-2.721466D-01
MO Center= 1.4D+00, 2.6D-09, 2.6D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.273597 2 Br py 132 0.273544 2 Br pz
63 -0.256355 1 Gd fxxy 64 -0.256305 1 Gd fxxz
51 0.234969 1 Gd dxy 52 0.234923 1 Gd dxz
134 0.226260 2 Br py 135 0.226216 2 Br pz
137 0.180709 2 Br py 138 0.180674 2 Br pz
Vector 38 Occ=1.000000D+00 E=-2.721466D-01
MO Center= 1.4D+00, 2.2D-10, 2.5D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.273544 2 Br py 132 -0.273597 2 Br pz
63 -0.256305 1 Gd fxxy 64 0.256355 1 Gd fxxz
51 0.234923 1 Gd dxy 52 -0.234969 1 Gd dxz
134 0.226216 2 Br py 135 -0.226260 2 Br pz
137 0.180674 2 Br py 138 -0.180709 2 Br pz
Vector 39 Occ=1.000000D+00 E=-1.756991D-01
MO Center= -7.4D-01, -1.7D-08, -1.7D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.005884 1 Gd s 53 -0.813873 1 Gd dyy
55 -0.813873 1 Gd dzz 114 0.567883 1 Gd gyyzz
3 0.456961 1 Gd s 1 -0.449003 1 Gd s
105 0.434272 1 Gd gxxyy 107 0.434272 1 Gd gxxzz
5 -0.414721 1 Gd s 2 -0.409263 1 Gd s
Vector 40 Occ=0.000000D+00 E=-8.723589D-02
MO Center= -8.4D-01, -2.0D-09, -2.0D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.751652 1 Gd dyz 60 0.689106 1 Gd dyz
106 -0.487432 1 Gd gxxyz 113 -0.473709 1 Gd gyyyz
115 -0.473709 1 Gd gyzzz 36 -0.390822 1 Gd dyz
48 0.176803 1 Gd dyz 164 0.067633 2 Br dyz
180 -0.038107 2 Br fxyz 42 -0.031483 1 Gd dyz
Vector 41 Occ=0.000000D+00 E=-8.610728D-02
MO Center= -8.4D-01, -1.4D-09, -1.4D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.878334 1 Gd dyy 55 -0.878334 1 Gd dzz
59 0.341726 1 Gd dyy 61 -0.341726 1 Gd dzz
105 -0.243752 1 Gd gxxyy 107 0.243752 1 Gd gxxzz
112 -0.237192 1 Gd gyyyy 116 0.237192 1 Gd gzzzz
35 -0.195950 1 Gd dyy 37 0.195950 1 Gd dzz
Vector 42 Occ=0.000000D+00 E=-7.468436D-02
MO Center= -6.9D-01, -1.1D-08, -1.1D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.242256 1 Gd dxy 52 1.246871 1 Gd dxz
57 0.457053 1 Gd dxy 58 0.458751 1 Gd dxz
103 -0.351547 1 Gd gxxxy 104 -0.352853 1 Gd gxxxz
108 -0.346508 1 Gd gxyyy 109 -0.346931 1 Gd gxyyz
111 -0.347796 1 Gd gxzzz 110 -0.345647 1 Gd gxyzz
Vector 43 Occ=0.000000D+00 E=-7.468436D-02
MO Center= -6.9D-01, -1.8D-10, -1.6D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.246871 1 Gd dxy 52 -1.242256 1 Gd dxz
57 0.458751 1 Gd dxy 58 -0.457053 1 Gd dxz
103 -0.352853 1 Gd gxxxy 104 0.351547 1 Gd gxxxz
108 -0.347796 1 Gd gxyyy 109 0.345647 1 Gd gxyyz
110 -0.346931 1 Gd gxyzz 111 0.346508 1 Gd gxzzz
Vector 44 Occ=0.000000D+00 E=-5.058415D-02
MO Center= -8.1D-01, -4.9D-09, -4.9D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.062612 1 Gd dxx 6 -0.480098 1 Gd s
123 0.469637 2 Br s 29 -0.436143 1 Gd px
56 0.416682 1 Gd dxx 102 -0.311335 1 Gd gxxxx
105 -0.281013 1 Gd gxxyy 107 -0.281013 1 Gd gxxzz
10 -0.269080 1 Gd s 20 0.254034 1 Gd px
Vector 45 Occ=0.000000D+00 E=-1.297174D-02
MO Center= -2.3D-01, 5.5D-07, 5.5D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.984249 1 Gd s 10 -2.089785 1 Gd s
6 -0.804799 1 Gd s 50 -0.741933 1 Gd dxx
56 -0.713607 1 Gd dxx 8 0.671257 1 Gd s
59 -0.600696 1 Gd dyy 61 -0.600696 1 Gd dzz
53 -0.472830 1 Gd dyy 55 -0.472830 1 Gd dzz
Vector 46 Occ=0.000000D+00 E=-5.756051D-03
MO Center= -8.7D-01, 2.8D-09, -3.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -0.671342 1 Gd pz 30 0.663414 1 Gd py
22 0.264318 1 Gd pz 21 -0.261196 1 Gd py
25 0.145927 1 Gd pz 24 -0.144204 1 Gd py
52 -0.125918 1 Gd dxz 132 0.125585 2 Br pz
51 0.124430 1 Gd dxy 131 -0.124102 2 Br py
Vector 47 Occ=0.000000D+00 E=-5.756050D-03
MO Center= -8.7D-01, -4.9D-07, -4.9D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.671342 1 Gd py 31 0.663414 1 Gd pz
21 -0.264318 1 Gd py 22 -0.261196 1 Gd pz
24 -0.145927 1 Gd py 25 -0.144204 1 Gd pz
51 0.125918 1 Gd dxy 131 -0.125585 2 Br py
52 0.124430 1 Gd dxz 132 -0.124102 2 Br pz
Vector 48 Occ=0.000000D+00 E= 1.081944D-03
MO Center= 5.1D-01, -9.1D-08, -9.0D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.212105 1 Gd s 29 1.038029 1 Gd px
139 0.958913 2 Br px 123 -0.600017 2 Br s
6 -0.497935 1 Gd s 59 -0.476527 1 Gd dyy
61 -0.476527 1 Gd dzz 53 -0.416802 1 Gd dyy
55 -0.416802 1 Gd dzz 8 0.381140 1 Gd s
Vector 49 Occ=0.000000D+00 E= 4.647921D-02
MO Center= 2.0D+00, -2.0D-09, 2.8D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.426124 2 Br pz 140 -0.959198 2 Br py
138 -0.726742 2 Br pz 132 -0.707500 2 Br pz
31 -0.596061 1 Gd pz 137 0.488801 2 Br py
131 0.475858 2 Br py 30 0.400905 1 Gd py
129 -0.323280 2 Br pz 183 0.321095 2 Br fyyz
Vector 50 Occ=0.000000D+00 E= 4.647921D-02
MO Center= 2.0D+00, 1.8D-08, 1.2D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.426124 2 Br py 141 0.959198 2 Br pz
137 -0.726742 2 Br py 131 -0.707500 2 Br py
30 -0.596061 1 Gd py 138 -0.488801 2 Br pz
132 -0.475858 2 Br pz 31 -0.400905 1 Gd pz
128 -0.323280 2 Br py 182 0.321421 2 Br fyyy
Vector 51 Occ=0.000000D+00 E= 6.179589D-02
MO Center= 1.3D+00, 5.0D-08, 5.0D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.809069 1 Gd s 50 -2.332619 1 Gd dxx
10 -2.104026 1 Gd s 53 -1.787682 1 Gd dyy
55 -1.787682 1 Gd dzz 56 -1.483445 1 Gd dxx
59 -1.463049 1 Gd dyy 61 -1.463049 1 Gd dzz
139 1.393668 2 Br px 123 1.262252 2 Br s
Vector 52 Occ=0.000000D+00 E= 7.595096D-02
MO Center= -6.8D-01, 1.6D-07, 1.6D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.745176 1 Gd s 123 4.533811 2 Br s
10 -4.286961 1 Gd s 53 -3.665212 1 Gd dyy
55 -3.665212 1 Gd dzz 50 -3.311499 1 Gd dxx
59 -2.988015 1 Gd dyy 61 -2.988015 1 Gd dzz
56 -2.926920 1 Gd dxx 114 2.015484 1 Gd gyyzz
Vector 53 Occ=0.000000D+00 E= 9.169720D-02
MO Center= -7.8D-01, 2.1D-08, 2.1D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.723551 1 Gd s 123 -9.265575 2 Br s
53 -3.555105 1 Gd dyy 55 -3.555105 1 Gd dzz
50 -3.464563 1 Gd dxx 29 2.864007 1 Gd px
59 -2.745345 1 Gd dyy 61 -2.745345 1 Gd dzz
56 -2.730581 1 Gd dxx 139 2.304870 2 Br px
Vector 54 Occ=0.000000D+00 E= 1.190145D-01
MO Center= -1.2D+00, 1.3D-09, -1.9D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.298728 1 Gd pz 27 1.278803 1 Gd py
31 1.181871 1 Gd pz 30 -1.163739 1 Gd py
22 -0.466522 1 Gd pz 141 -0.462404 2 Br pz
21 0.459365 1 Gd py 140 0.455310 2 Br py
84 0.406150 1 Gd fxxz 89 0.407917 1 Gd fyyz
Vector 55 Occ=0.000000D+00 E= 1.190145D-01
MO Center= -1.2D+00, -2.0D-07, -2.0D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.298728 1 Gd py 28 1.278803 1 Gd pz
30 -1.181871 1 Gd py 31 -1.163739 1 Gd pz
21 0.466522 1 Gd py 140 0.462404 2 Br py
22 0.459365 1 Gd pz 141 0.455310 2 Br pz
83 -0.406150 1 Gd fxxy 88 -0.407135 1 Gd fyyy
Vector 56 Occ=0.000000D+00 E= 1.397938D-01
MO Center= 1.6D+00, 3.2D-10, 3.2D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.638293 2 Br dyz 54 -0.823507 1 Gd dyz
106 0.351696 1 Gd gxxyz 113 0.313934 1 Gd gyyyz
115 0.313934 1 Gd gyzzz 152 0.211761 2 Br dyz
146 -0.175228 2 Br dyz 96 0.135248 1 Gd fxyz
66 -0.116518 1 Gd fxyz 36 0.108228 1 Gd dyz
Vector 57 Occ=0.000000D+00 E= 1.399718D-01
MO Center= 1.6D+00, 4.1D-10, 3.9D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.819721 2 Br dyy 165 -0.819721 2 Br dzz
53 -0.405904 1 Gd dyy 55 0.405904 1 Gd dzz
105 0.173590 1 Gd gxxyy 107 -0.173590 1 Gd gxxzz
112 0.154759 1 Gd gyyyy 116 -0.154759 1 Gd gzzzz
151 0.105930 2 Br dyy 153 -0.105930 2 Br dzz
Vector 58 Occ=0.000000D+00 E= 1.739392D-01
MO Center= 7.2D-01, -3.1D-09, -3.1D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.336493 1 Gd px 122 -1.819756 2 Br s
136 1.813019 2 Br px 9 1.185160 1 Gd s
123 -1.084798 2 Br s 130 1.069221 2 Br px
53 -0.718313 1 Gd dyy 55 -0.718313 1 Gd dzz
160 0.698889 2 Br dxx 176 -0.653848 2 Br fxxx
Vector 59 Occ=0.000000D+00 E= 2.199711D-01
MO Center= 1.7D+00, 4.0D-10, -7.0D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -1.510435 2 Br dxz 161 1.469172 2 Br dxy
28 -0.867164 1 Gd pz 27 0.843474 1 Gd py
52 -0.837945 1 Gd dxz 51 0.815054 1 Gd dxy
132 -0.610368 2 Br pz 131 0.593694 2 Br py
141 0.571166 2 Br pz 138 -0.559485 2 Br pz
Vector 60 Occ=0.000000D+00 E= 2.199711D-01
MO Center= 1.7D+00, -4.5D-08, -4.4D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.510435 2 Br dxy 162 1.469172 2 Br dxz
27 0.867164 1 Gd py 28 0.843474 1 Gd pz
51 0.837945 1 Gd dxy 52 0.815054 1 Gd dxz
131 0.610368 2 Br py 132 0.593694 2 Br pz
140 -0.571166 2 Br py 137 0.559485 2 Br py
Vector 61 Occ=0.000000D+00 E= 2.379247D-01
MO Center= 6.0D-01, -9.8D-09, -9.8D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 29.470571 1 Gd s 53 -7.621673 1 Gd dyy
55 -7.621673 1 Gd dzz 59 -7.126092 1 Gd dyy
61 -7.126092 1 Gd dzz 50 -7.081639 1 Gd dxx
56 -5.455779 1 Gd dxx 8 4.906589 1 Gd s
123 -4.279403 2 Br s 26 4.093303 1 Gd px
Vector 62 Occ=0.000000D+00 E= 2.543117D-01
MO Center= 2.4D-01, 5.8D-08, 5.8D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.170430 1 Gd s 56 -7.512886 1 Gd dxx
50 -6.766842 1 Gd dxx 53 -6.652448 1 Gd dyy
55 -6.652448 1 Gd dzz 59 -5.822793 1 Gd dyy
61 -5.822793 1 Gd dzz 8 4.601765 1 Gd s
114 3.421746 1 Gd gyyzz 105 3.392937 1 Gd gxxyy
Vector 63 Occ=0.000000D+00 E= 2.967649D-01
MO Center= 1.4D+00, 3.2D-07, -3.6D-07, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.160919 2 Br pz 137 -2.796759 2 Br py
132 2.350838 2 Br pz 131 -2.080005 2 Br py
178 -1.738079 2 Br fxxz 183 -1.641099 2 Br fyyz
185 -1.641446 2 Br fzzz 177 1.537840 2 Br fxxy
182 1.452340 2 Br fyyy 184 1.452033 2 Br fyzz
Vector 64 Occ=0.000000D+00 E= 2.967649D-01
MO Center= 1.4D+00, -5.8D-06, -5.1D-06, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 3.160919 2 Br py 138 2.796759 2 Br pz
131 2.350838 2 Br py 132 2.080005 2 Br pz
177 -1.738079 2 Br fxxy 182 -1.641446 2 Br fyyy
184 -1.641099 2 Br fyzz 178 -1.537840 2 Br fxxz
183 -1.452033 2 Br fyyz 185 -1.452340 2 Br fzzz
Vector 65 Occ=0.000000D+00 E= 2.969339D-01
MO Center= 1.4D+00, 5.5D-06, 5.5D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.988871 2 Br s 163 -3.762150 2 Br dyy
165 -3.762150 2 Br dzz 10 -3.115176 1 Gd s
160 -3.129121 2 Br dxx 9 -2.923999 1 Gd s
29 -2.110676 1 Gd px 139 -2.037761 2 Br px
121 -1.573231 2 Br s 154 -1.530849 2 Br dxx
Vector 66 Occ=0.000000D+00 E= 3.191752D-01
MO Center= -8.7D-01, 1.9D-09, 2.0D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.220991 1 Gd dyz 60 -2.119712 1 Gd dyz
113 -1.781672 1 Gd gyyyz 115 -1.781672 1 Gd gyzzz
106 -1.766263 1 Gd gxxyz 48 -0.524144 1 Gd dyz
164 0.470873 2 Br dyz 36 -0.371786 1 Gd dyz
42 0.163574 1 Gd dyz 96 0.130755 1 Gd fxyz
Vector 67 Occ=0.000000D+00 E= 3.213636D-01
MO Center= -8.7D-01, 1.2D-09, 1.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.114007 1 Gd dyy 55 -2.114007 1 Gd dzz
59 -1.060732 1 Gd dyy 61 1.060732 1 Gd dzz
112 -0.893958 1 Gd gyyyy 116 0.893958 1 Gd gzzzz
105 -0.886343 1 Gd gxxyy 107 0.886343 1 Gd gxxzz
47 -0.263235 1 Gd dyy 49 0.263235 1 Gd dzz
Vector 68 Occ=0.000000D+00 E= 3.686328D-01
MO Center= -1.0D+00, 6.8D-10, 1.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.436981 1 Gd dxz 51 2.402811 1 Gd dxy
58 2.232666 1 Gd dxz 57 -2.201361 1 Gd dxy
138 -1.145345 2 Br pz 137 1.129286 2 Br py
104 1.020788 1 Gd gxxxz 103 -1.006475 1 Gd gxxxy
109 0.978342 1 Gd gxyyz 111 0.977704 1 Gd gxzzz
Vector 69 Occ=0.000000D+00 E= 3.686328D-01
MO Center= -1.0D+00, 3.6D-08, 3.5D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.436981 1 Gd dxy 52 2.402811 1 Gd dxz
57 -2.232666 1 Gd dxy 58 -2.201361 1 Gd dxz
137 1.145345 2 Br py 138 1.129286 2 Br pz
103 -1.020788 1 Gd gxxxy 104 -1.006475 1 Gd gxxxz
108 -0.977704 1 Gd gxyyy 110 -0.978342 1 Gd gxyzz
Vector 70 Occ=0.000000D+00 E= 3.812355D-01
MO Center= -7.3D-01, -1.7D-09, -1.7D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.326159 1 Gd s 50 -4.552088 1 Gd dxx
123 -3.302755 2 Br s 59 -3.211434 1 Gd dyy
61 -3.211434 1 Gd dzz 160 2.192552 2 Br dxx
53 -2.123018 1 Gd dyy 55 -2.123018 1 Gd dzz
136 -2.105373 2 Br px 105 1.717018 1 Gd gxxyy
Vector 71 Occ=0.000000D+00 E= 4.720858D-01
MO Center= -2.5D-01, -3.9D-08, -3.9D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.435962 2 Br px 26 11.836803 1 Gd px
56 9.085448 1 Gd dxx 122 -7.766940 2 Br s
160 -6.448019 2 Br dxx 53 4.262627 1 Gd dyy
55 4.262627 1 Gd dzz 50 3.409834 1 Gd dxx
179 -3.028336 2 Br fxyy 181 -3.028336 2 Br fxzz
Vector 72 Occ=0.000000D+00 E= 5.342173D-01
MO Center= 9.0D-01, 2.7D-08, 2.7D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.820287 1 Gd pz 21 1.809184 1 Gd py
162 -1.692343 2 Br dxz 161 -1.682021 2 Br dxy
94 -1.405202 1 Gd fxxz 93 -1.396631 1 Gd fxxy
156 1.200165 2 Br dxz 155 1.192845 2 Br dxy
25 1.119715 1 Gd pz 24 1.112885 1 Gd py
Vector 73 Occ=0.000000D+00 E= 5.342173D-01
MO Center= 9.0D-01, 4.0D-10, 2.6D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.820287 1 Gd py 22 -1.809184 1 Gd pz
161 -1.692343 2 Br dxy 162 1.682021 2 Br dxz
93 -1.405202 1 Gd fxxy 94 1.396631 1 Gd fxxz
155 1.200165 2 Br dxy 156 -1.192845 2 Br dxz
24 1.119715 1 Gd py 25 -1.112885 1 Gd pz
Vector 74 Occ=0.000000D+00 E= 5.557394D-01
MO Center= 1.3D+00, 7.3D-09, 7.2D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.599416 1 Gd s 136 7.382135 2 Br px
26 5.558052 1 Gd px 160 -4.810008 2 Br dxx
123 -4.420790 2 Br s 8 -3.765500 1 Gd s
53 2.738134 1 Gd dyy 55 2.738134 1 Gd dzz
20 -2.571390 1 Gd px 114 -2.133537 1 Gd gyyzz
Vector 75 Occ=0.000000D+00 E= 5.561283D-01
MO Center= 1.6D+00, 2.4D-10, 2.4D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.188843 2 Br dyz 164 -1.863489 2 Br dyz
180 -0.839626 2 Br fxyz 96 0.730287 1 Gd fxyz
146 -0.326321 2 Br dyz 60 0.305049 1 Gd dyz
66 -0.168744 1 Gd fxyz 152 0.126355 2 Br dyz
106 0.111175 1 Gd gxxyz 170 0.091660 2 Br fxyz
Vector 76 Occ=0.000000D+00 E= 5.561402D-01
MO Center= 1.6D+00, 2.6D-10, 2.6D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.094572 2 Br dyy 159 -1.094572 2 Br dzz
163 -0.931512 2 Br dyy 165 0.931512 2 Br dzz
179 -0.419540 2 Br fxyy 181 0.419540 2 Br fxzz
95 0.364154 1 Gd fxyy 97 -0.364154 1 Gd fxzz
145 -0.163247 2 Br dyy 147 0.163247 2 Br dzz
Vector 77 Occ=0.000000D+00 E= 6.063780D-01
MO Center= 3.1D-01, 4.2D-10, 4.3D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.707685 1 Gd fxyz 180 -2.250440 2 Br fxyz
66 -0.684224 1 Gd fxyz 158 -0.666322 2 Br dyz
164 0.338389 2 Br dyz 170 0.294036 2 Br fxyz
86 -0.273522 1 Gd fxyz 60 -0.190847 1 Gd dyz
76 -0.172905 1 Gd fxyz 146 0.129101 2 Br dyz
Vector 78 Occ=0.000000D+00 E= 6.072059D-01
MO Center= 3.1D-01, 6.4D-10, 6.4D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.351942 1 Gd fxyy 97 -1.351942 1 Gd fxzz
179 -1.127592 2 Br fxyy 181 1.127592 2 Br fxzz
65 -0.341852 1 Gd fxyy 67 0.341852 1 Gd fxzz
157 -0.332595 2 Br dyy 159 0.332595 2 Br dzz
163 0.169999 2 Br dyy 165 -0.169999 2 Br dzz
Vector 79 Occ=0.000000D+00 E= 6.223658D-01
MO Center= -2.9D-01, -1.4D-09, 8.9D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -3.560819 1 Gd pz 21 3.509667 1 Gd py
25 -2.235215 1 Gd pz 24 2.203105 1 Gd py
99 2.089705 1 Gd fyyz 84 2.071089 1 Gd fxxz
100 -2.059686 1 Gd fyzz 101 2.069255 1 Gd fzzz
83 -2.041337 1 Gd fxxy 89 2.032259 1 Gd fyyz
Vector 80 Occ=0.000000D+00 E= 6.223658D-01
MO Center= -2.9D-01, 1.0D-07, 1.0D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.560819 1 Gd py 22 3.509667 1 Gd pz
24 2.235215 1 Gd py 25 2.203105 1 Gd pz
100 -2.089705 1 Gd fyzz 83 -2.071089 1 Gd fxxy
98 -2.069255 1 Gd fyyy 99 -2.059686 1 Gd fyyz
84 -2.041337 1 Gd fxxz 88 -2.034507 1 Gd fyyy
Vector 81 Occ=0.000000D+00 E= 6.451610D-01
MO Center= -4.9D-01, -7.8D-10, -8.0D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.579511 1 Gd fyyz 100 1.542340 1 Gd fyzz
183 0.681580 2 Br fyyz 184 0.665540 2 Br fyzz
101 -0.548940 1 Gd fzzz 98 -0.536022 1 Gd fyyy
69 -0.370373 1 Gd fyyz 70 -0.361657 1 Gd fyzz
185 -0.229793 2 Br fzzz 182 -0.224385 2 Br fyyy
Vector 82 Occ=0.000000D+00 E= 6.451610D-01
MO Center= -4.9D-01, 8.4D-11, 1.1D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -1.579511 1 Gd fyzz 99 1.542340 1 Gd fyyz
184 -0.681580 2 Br fyzz 183 0.665540 2 Br fyyz
98 0.548940 1 Gd fyyy 101 -0.536022 1 Gd fzzz
70 0.370373 1 Gd fyzz 69 -0.361657 1 Gd fyyz
182 0.229793 2 Br fyyy 185 -0.224385 2 Br fzzz
Vector 83 Occ=0.000000D+00 E= 6.496817D-01
MO Center= -1.4D+00, -1.1D-07, -1.1D-07, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 22.923016 1 Gd s 56 -8.305081 1 Gd dxx
59 -7.522017 1 Gd dyy 61 -7.522017 1 Gd dzz
53 -2.773747 1 Gd dyy 55 -2.773747 1 Gd dzz
50 -2.700149 1 Gd dxx 20 2.478107 1 Gd px
10 -2.041290 1 Gd s 8 -1.991896 1 Gd s
Vector 84 Occ=0.000000D+00 E= 7.082145D-01
MO Center= 5.4D-01, 1.0D-10, 1.5D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.217329 1 Gd px 9 3.811544 1 Gd s
26 3.511614 1 Gd px 95 -3.093771 1 Gd fxyy
97 -3.093771 1 Gd fxzz 123 -2.816185 2 Br s
23 2.784071 1 Gd px 130 -2.780203 2 Br px
82 -2.471971 1 Gd fxxx 85 -2.406847 1 Gd fxyy
Vector 85 Occ=0.000000D+00 E= 7.364151D-01
MO Center= 1.3D+00, -4.3D-12, 1.8D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.816918 2 Br fyyz 184 -1.609451 2 Br fyzz
99 -0.739799 1 Gd fyyz 100 0.655324 1 Gd fyzz
185 -0.597777 2 Br fzzz 182 0.529519 2 Br fyyy
101 0.228869 1 Gd fzzz 173 -0.217585 2 Br fyyz
98 -0.202736 1 Gd fyyy 174 0.192740 2 Br fyzz
Vector 86 Occ=0.000000D+00 E= 7.364151D-01
MO Center= 1.3D+00, 7.2D-11, 6.2D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.816918 2 Br fyzz 183 1.609451 2 Br fyyz
100 -0.739799 1 Gd fyzz 99 -0.655324 1 Gd fyyz
182 -0.597777 2 Br fyyy 185 -0.529519 2 Br fzzz
98 0.228869 1 Gd fyyy 174 -0.217585 2 Br fyzz
101 0.202736 1 Gd fzzz 173 -0.192740 2 Br fyyz
Vector 87 Occ=0.000000D+00 E= 7.453684D-01
MO Center= 6.5D-01, -2.7D-10, 1.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.599853 2 Br fxxz 177 1.561081 2 Br fxxy
132 1.184364 2 Br pz 131 -1.155661 2 Br py
156 -0.818631 2 Br dxz 155 0.798791 2 Br dxy
101 0.738367 1 Gd fzzz 22 -0.720701 1 Gd pz
98 -0.720473 1 Gd fyyy 99 0.718037 1 Gd fyyz
Vector 88 Occ=0.000000D+00 E= 7.453684D-01
MO Center= 6.5D-01, 9.2D-09, 9.0D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.599853 2 Br fxxy 178 1.561081 2 Br fxxz
131 -1.184364 2 Br py 132 -1.155661 2 Br pz
155 0.818631 2 Br dxy 156 0.798791 2 Br dxz
98 -0.738367 1 Gd fyyy 21 0.720701 1 Gd py
100 -0.718037 1 Gd fyzz 101 -0.720473 1 Gd fzzz
Vector 89 Occ=0.000000D+00 E= 8.582927D-01
MO Center= 5.6D-01, 3.0D-10, 3.0D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.605670 2 Br fxyz 96 2.994777 1 Gd fxyz
66 -0.619256 1 Gd fxyz 164 -0.485293 2 Br dyz
60 0.478714 1 Gd dyz 106 -0.429882 1 Gd gxxyz
170 -0.327212 2 Br fxyz 54 -0.227186 1 Gd dyz
158 0.183613 2 Br dyz 113 0.172363 1 Gd gyyyz
Vector 90 Occ=0.000000D+00 E= 8.588490D-01
MO Center= 5.6D-01, 2.6D-10, 2.6D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.801077 2 Br fxyy 181 -1.801077 2 Br fxzz
95 1.498759 1 Gd fxyy 97 -1.498759 1 Gd fxzz
65 -0.310087 1 Gd fxyy 67 0.310087 1 Gd fxzz
163 -0.242896 2 Br dyy 165 0.242896 2 Br dzz
59 0.239770 1 Gd dyy 61 -0.239770 1 Gd dzz
Vector 91 Occ=0.000000D+00 E= 9.213011D-01
MO Center= 1.7D+00, 9.8D-08, -9.3D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.578890 2 Br py 132 -7.158640 2 Br pz
182 -4.078318 2 Br fyyy 184 -4.078838 2 Br fyzz
128 3.985217 2 Br py 183 3.852666 2 Br fyyz
185 3.852174 2 Br fzzz 129 -3.764236 2 Br pz
137 3.683406 2 Br py 138 -3.479161 2 Br pz
Vector 92 Occ=0.000000D+00 E= 9.213011D-01
MO Center= 1.7D+00, 2.9D-06, 3.1D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.578890 2 Br pz 131 7.158640 2 Br py
183 -4.078838 2 Br fyyz 185 -4.078318 2 Br fzzz
129 3.985217 2 Br pz 182 -3.852174 2 Br fyyy
184 -3.852666 2 Br fyzz 128 3.764236 2 Br py
138 3.683406 2 Br pz 137 3.479161 2 Br py
Vector 93 Occ=0.000000D+00 E= 9.218191D-01
MO Center= 1.6D+00, -3.0D-06, -3.0D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.943731 2 Br s 123 9.744973 2 Br s
130 -4.960375 2 Br px 163 -4.385166 2 Br dyy
165 -4.385166 2 Br dzz 121 -4.087479 2 Br s
154 -4.043858 2 Br dxx 160 -3.712926 2 Br dxx
176 3.048555 2 Br fxxx 179 2.748158 2 Br fxyy
Vector 94 Occ=0.000000D+00 E= 9.746991D-01
MO Center= 5.4D-01, 3.7D-09, 3.6D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.511920 2 Br s 130 -6.112344 2 Br px
136 -6.051949 2 Br px 26 -4.427093 1 Gd px
56 -3.837095 1 Gd dxx 176 3.732157 2 Br fxxx
127 -3.163276 2 Br px 123 2.881515 2 Br s
179 2.662973 2 Br fxyy 181 2.662973 2 Br fxzz
Vector 95 Occ=0.000000D+00 E= 1.066390D+00
MO Center= 1.2D+00, 1.0D-08, 1.1D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.263050 2 Br px 160 -7.221346 2 Br dxx
26 6.524439 1 Gd px 179 -6.215454 2 Br fxyy
181 -6.215454 2 Br fxzz 130 5.713489 2 Br px
56 4.430271 1 Gd dxx 50 4.061825 1 Gd dxx
53 3.943040 1 Gd dyy 55 3.943040 1 Gd dzz
Vector 96 Occ=0.000000D+00 E= 1.071160D+00
MO Center= 3.0D-01, -2.5D-09, -2.6D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.548608 2 Br fxxz 177 2.464385 2 Br fxxy
94 -2.357888 1 Gd fxxz 93 -2.279967 1 Gd fxxy
58 -1.459157 1 Gd dxz 57 -1.410936 1 Gd dxy
162 -1.407864 2 Br dxz 161 -1.361338 2 Br dxy
132 -0.968925 2 Br pz 131 -0.936905 2 Br py
Vector 97 Occ=0.000000D+00 E= 1.071160D+00
MO Center= 3.0D-01, 2.6D-10, 5.6D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.548608 2 Br fxxy 178 2.464385 2 Br fxxz
93 2.357888 1 Gd fxxy 94 -2.279967 1 Gd fxxz
57 1.459157 1 Gd dxy 58 -1.410936 1 Gd dxz
161 1.407864 2 Br dxy 162 -1.361338 2 Br dxz
131 0.968925 2 Br py 132 -0.936905 2 Br pz
Vector 98 Occ=0.000000D+00 E= 1.220806D+00
MO Center= 3.6D-01, 1.1D-08, 1.2D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.195596 2 Br px 8 7.056556 1 Gd s
53 -5.553380 1 Gd dyy 55 -5.553380 1 Gd dzz
26 -5.509812 1 Gd px 50 -4.497342 1 Gd dxx
123 4.509740 2 Br s 56 -4.445081 1 Gd dxx
92 -4.411810 1 Gd fxxx 114 3.822917 1 Gd gyyzz
Vector 99 Occ=0.000000D+00 E= 1.616269D+00
MO Center= -5.8D-02, 4.9D-08, 4.9D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.761321 1 Gd s 50 -6.137307 1 Gd dxx
9 -4.729052 1 Gd s 114 4.705680 1 Gd gyyzz
102 4.357783 1 Gd gxxxx 53 -4.111372 1 Gd dyy
55 -4.111372 1 Gd dzz 20 3.981787 1 Gd px
23 3.892150 1 Gd px 105 3.647846 1 Gd gxxyy
Vector 100 Occ=0.000000D+00 E= 1.639182D+00
MO Center= -8.6D-01, -1.8D-10, -1.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 101 Occ=0.000000D+00 E= 1.639232D+00
MO Center= -8.6D-01, -1.8D-10, -1.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.411630 1 Gd gyyzz 112 -0.752193 1 Gd gyyyy
116 -0.752193 1 Gd gzzzz 7 0.064962 1 Gd s
122 -0.041056 2 Br s 9 0.036451 1 Gd s
8 -0.034213 1 Gd s 105 -0.034018 1 Gd gxxyy
107 -0.034018 1 Gd gxxzz
Vector 102 Occ=0.000000D+00 E= 1.647188D+00
MO Center= -8.3D-01, -8.7D-11, -8.5D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.441828 1 Gd gxyyz 110 -4.380731 1 Gd gxyzz
111 -1.477190 1 Gd gxzzz 108 1.456871 1 Gd gxyyy
173 -0.211476 2 Br fyyz 174 0.208567 2 Br fyzz
175 0.074995 2 Br fzzz 172 -0.073963 2 Br fyyy
Vector 103 Occ=0.000000D+00 E= 1.647188D+00
MO Center= -8.3D-01, -9.7D-11, -9.6D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.441828 1 Gd gxyzz 109 4.380731 1 Gd gxyyz
108 -1.477190 1 Gd gxyyy 111 -1.456871 1 Gd gxzzz
174 -0.211476 2 Br fyzz 173 -0.208567 2 Br fyyz
172 0.074995 2 Br fyyy 175 0.073963 2 Br fzzz
Vector 104 Occ=0.000000D+00 E= 1.683878D+00
MO Center= -5.7D-01, 9.4D-10, 9.6D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.432226 1 Gd gxxyz 113 -1.114732 1 Gd gyyyz
115 -1.114732 1 Gd gyzzz 152 -0.617205 2 Br dyz
180 0.573772 2 Br fxyz 170 0.508907 2 Br fxyz
158 0.491033 2 Br dyz 164 -0.302177 2 Br dyz
146 0.198115 2 Br dyz 86 0.188056 1 Gd fxyz
Vector 105 Occ=0.000000D+00 E= 1.684290D+00
MO Center= -5.7D-01, 1.5D-09, 1.5D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.215795 1 Gd gxxyy 107 -3.215795 1 Gd gxxzz
112 -0.557078 1 Gd gyyyy 116 0.557078 1 Gd gzzzz
151 -0.309341 2 Br dyy 153 0.309341 2 Br dzz
179 0.286446 2 Br fxyy 181 -0.286446 2 Br fxzz
169 0.254644 2 Br fxyy 171 -0.254644 2 Br fxzz
Vector 106 Occ=0.000000D+00 E= 1.694354D+00
MO Center= -2.0D-01, -2.2D-09, -1.5D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.850961 1 Gd gxxxz 103 2.776879 1 Gd gxxxy
132 -2.365859 2 Br pz 131 2.304382 2 Br py
178 2.071955 2 Br fxxz 177 -2.018115 2 Br fxxy
25 -1.904677 1 Gd pz 22 -1.872353 1 Gd pz
24 1.855184 1 Gd py 21 1.823700 1 Gd py
Vector 107 Occ=0.000000D+00 E= 1.694354D+00
MO Center= -2.0D-01, 2.8D-08, 2.7D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.850961 1 Gd gxxxy 104 2.776879 1 Gd gxxxz
131 2.365859 2 Br py 132 2.304382 2 Br pz
177 -2.071955 2 Br fxxy 178 -2.018115 2 Br fxxz
24 1.904677 1 Gd py 21 1.872353 1 Gd py
25 1.855184 1 Gd pz 22 1.823700 1 Gd pz
Vector 108 Occ=0.000000D+00 E= 1.712029D+00
MO Center= -5.7D-01, 2.1D-09, 1.9D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.829061 1 Gd s 122 9.892409 2 Br s
9 -9.562370 1 Gd s 105 8.685233 1 Gd gxxyy
107 8.685233 1 Gd gxxzz 53 -7.429374 1 Gd dyy
55 -7.429374 1 Gd dzz 114 7.180091 1 Gd gyyzz
50 -6.045863 1 Gd dxx 112 3.577352 1 Gd gyyyy
Vector 109 Occ=0.000000D+00 E= 1.800289D+00
MO Center= -6.7D-01, 4.6D-07, 4.6D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.817372 2 Br s 23 10.635899 1 Gd px
20 8.080494 1 Gd px 9 6.893858 1 Gd s
8 -6.130172 1 Gd s 85 -6.150562 1 Gd fxyy
87 -6.150562 1 Gd fxzz 82 -6.085701 1 Gd fxxx
92 -5.190277 1 Gd fxxx 95 -4.960858 1 Gd fxyy
Vector 110 Occ=0.000000D+00 E= 1.826448D+00
MO Center= -8.4D-01, 9.0D-09, -7.4D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -9.345536 1 Gd pz 24 8.973727 1 Gd py
22 -7.656843 1 Gd pz 21 7.352218 1 Gd py
84 5.733951 1 Gd fxxz 89 5.639732 1 Gd fyyz
91 5.641408 1 Gd fzzz 83 -5.505828 1 Gd fxxy
88 -5.416967 1 Gd fyyy 90 -5.415357 1 Gd fyzz
Vector 111 Occ=0.000000D+00 E= 1.826448D+00
MO Center= -8.4D-01, -4.2D-07, -4.0D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.345536 1 Gd py 25 8.973727 1 Gd pz
21 7.656843 1 Gd py 22 7.352218 1 Gd pz
83 -5.733951 1 Gd fxxy 88 -5.641408 1 Gd fyyy
90 -5.639732 1 Gd fyzz 84 -5.505828 1 Gd fxxz
89 -5.415357 1 Gd fyyz 91 -5.416967 1 Gd fzzz
Vector 112 Occ=0.000000D+00 E= 1.864736D+00
MO Center= 5.0D-01, -3.6D-08, -3.6D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.541476 1 Gd py 25 1.541777 1 Gd pz
149 -1.426363 2 Br dxy 150 -1.426641 2 Br dxz
155 1.382026 2 Br dxy 156 1.382295 2 Br dxz
21 1.319724 1 Gd py 22 1.319981 1 Gd pz
45 1.150153 1 Gd dxy 46 1.150377 1 Gd dxz
Vector 113 Occ=0.000000D+00 E= 1.864736D+00
MO Center= 5.0D-01, 1.4D-10, 1.2D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.541777 1 Gd py 25 -1.541476 1 Gd pz
149 -1.426641 2 Br dxy 150 1.426363 2 Br dxz
155 1.382295 2 Br dxy 156 -1.382026 2 Br dxz
21 1.319981 1 Gd py 22 -1.319724 1 Gd pz
45 1.150377 1 Gd dxy 46 -1.150153 1 Gd dxz
Vector 114 Occ=0.000000D+00 E= 1.875592D+00
MO Center= -5.1D-03, -1.5D-09, -1.5D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.250927 1 Gd dyz 54 -1.655620 1 Gd dyz
152 1.599232 2 Br dyz 158 -1.522567 2 Br dyz
106 1.050505 1 Gd gxxyz 60 0.645821 1 Gd dyz
36 -0.555123 1 Gd dyz 164 0.509725 2 Br dyz
42 -0.499442 1 Gd dyz 146 -0.472422 2 Br dyz
Vector 115 Occ=0.000000D+00 E= 1.876032D+00
MO Center= 6.0D-03, -1.3D-09, -1.3D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.122447 1 Gd dyy 49 -1.122447 1 Gd dzz
53 -0.829966 1 Gd dyy 55 0.829966 1 Gd dzz
151 0.804730 2 Br dyy 153 -0.804730 2 Br dzz
157 -0.766514 2 Br dyy 159 0.766514 2 Br dzz
105 0.534176 1 Gd gxxyy 107 -0.534176 1 Gd gxxzz
Vector 116 Occ=0.000000D+00 E= 1.926650D+00
MO Center= 7.1D-01, -1.2D-09, -1.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.260321 1 Gd gxxyz 152 2.142290 2 Br dyz
158 -2.149579 2 Br dyz 48 -1.307180 1 Gd dyz
164 0.952936 2 Br dyz 113 0.851126 1 Gd gyyyz
115 0.851126 1 Gd gyzzz 146 -0.621690 2 Br dyz
60 -0.569743 1 Gd dyz 170 0.536744 2 Br fxyz
Vector 117 Occ=0.000000D+00 E= 1.926856D+00
MO Center= 7.0D-01, -1.1D-09, -1.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.125621 1 Gd gxxyy 107 -1.125621 1 Gd gxxzz
151 1.067044 2 Br dyy 153 -1.067044 2 Br dzz
157 -1.070911 2 Br dyy 159 1.070911 2 Br dzz
47 -0.659681 1 Gd dyy 49 0.659681 1 Gd dzz
163 0.475268 2 Br dyy 165 -0.475268 2 Br dzz
Vector 118 Occ=0.000000D+00 E= 1.929092D+00
MO Center= 1.7D+00, -1.6D-07, -1.6D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 69.021159 2 Br s 121 -22.151393 2 Br s
154 -21.582225 2 Br dxx 157 -20.360521 2 Br dyy
159 -20.360521 2 Br dzz 123 18.865753 2 Br s
160 -12.602486 2 Br dxx 163 -12.194346 2 Br dyy
165 -12.194346 2 Br dzz 130 -4.001585 2 Br px
Vector 119 Occ=0.000000D+00 E= 1.943391D+00
MO Center= 1.7D+00, 7.0D-10, 7.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.418279 2 Br fyyz 183 -2.280635 2 Br fyyz
175 -1.140295 2 Br fzzz 185 0.761126 2 Br fzzz
109 0.744772 1 Gd gxyyz 174 -0.266383 2 Br fyzz
111 -0.244476 1 Gd gxzzz 184 0.177728 2 Br fyzz
89 0.126641 1 Gd fyyz 172 0.088862 2 Br fyyy
Vector 120 Occ=0.000000D+00 E= 1.943391D+00
MO Center= 1.7D+00, 7.2D-10, 7.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.418279 2 Br fyzz 184 -2.280635 2 Br fyzz
172 -1.140295 2 Br fyyy 182 0.761126 2 Br fyyy
110 0.744772 1 Gd gxyzz 173 0.266383 2 Br fyyz
108 -0.244476 1 Gd gxyyy 183 -0.177728 2 Br fyyz
90 0.126641 1 Gd fyzz 175 -0.088862 2 Br fzzz
Vector 121 Occ=0.000000D+00 E= 1.972173D+00
MO Center= 1.6D+00, 9.0D-12, 8.9D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.656764 2 Br fxyz 180 -4.149984 2 Br fxyz
106 -1.313264 1 Gd gxxyz 86 -0.478164 1 Gd fxyz
96 -0.353566 1 Gd fxyz 66 0.227338 1 Gd fxyz
48 0.200325 1 Gd dyz 60 -0.159398 1 Gd dyz
76 0.123956 1 Gd fxyz 113 0.086967 1 Gd gyyyz
Vector 122 Occ=0.000000D+00 E= 1.972362D+00
MO Center= 1.6D+00, 5.7D-11, 5.8D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.828166 2 Br fxyy 171 -2.828166 2 Br fxzz
179 -2.075305 2 Br fxyy 181 2.075305 2 Br fxzz
105 -0.657440 1 Gd gxxyy 107 0.657440 1 Gd gxxzz
85 -0.238802 1 Gd fxyy 87 0.238802 1 Gd fxzz
95 -0.176948 1 Gd fxyy 97 0.176948 1 Gd fxzz
Vector 123 Occ=0.000000D+00 E= 2.040937D+00
MO Center= 4.3D-01, 2.0D-08, 2.0D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.120717 2 Br s 20 7.091037 1 Gd px
23 6.981923 1 Gd px 130 6.349955 2 Br px
82 -5.234312 1 Gd fxxx 85 -4.307445 1 Gd fxyy
87 -4.307445 1 Gd fxzz 154 -4.309364 2 Br dxx
95 -3.935370 1 Gd fxyy 97 -3.935370 1 Gd fxzz
Vector 124 Occ=0.000000D+00 E= 2.062646D+00
MO Center= 1.1D+00, -1.5D-08, -1.6D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.582371 2 Br fxxz 167 2.416862 2 Br fxxy
52 -2.373908 1 Gd dxz 109 2.316222 1 Gd gxyyz
111 2.317914 1 Gd gxzzz 51 -2.221760 1 Gd dxy
178 -2.216810 2 Br fxxz 108 2.169355 1 Gd gxyyy
110 2.167772 1 Gd gxyzz 177 -2.074730 2 Br fxxy
Vector 125 Occ=0.000000D+00 E= 2.062646D+00
MO Center= 1.1D+00, -6.3D-10, 2.9D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.582371 2 Br fxxy 168 2.416862 2 Br fxxz
51 2.373908 1 Gd dxy 108 -2.317914 1 Gd gxyyy
110 -2.316222 1 Gd gxyzz 52 -2.221760 1 Gd dxz
177 2.216810 2 Br fxxy 109 2.167772 1 Gd gxyyz
111 2.169355 1 Gd gxzzz 178 -2.074730 2 Br fxxz
Vector 126 Occ=0.000000D+00 E= 2.138040D+00
MO Center= 5.3D-01, 4.6D-08, 4.6D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.298497 1 Gd gxxxy 104 3.279294 1 Gd gxxxz
51 -2.645066 1 Gd dxy 52 -2.629667 1 Gd dxz
108 1.585573 1 Gd gxyyy 110 1.585234 1 Gd gxyzz
109 1.576005 1 Gd gxyyz 111 1.576343 1 Gd gxzzz
155 1.530244 2 Br dxy 156 1.521335 2 Br dxz
Vector 127 Occ=0.000000D+00 E= 2.138040D+00
MO Center= 5.3D-01, -6.8D-10, 2.5D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -3.298497 1 Gd gxxxz 103 3.279294 1 Gd gxxxy
52 2.645066 1 Gd dxz 51 -2.629667 1 Gd dxy
109 -1.585233 1 Gd gxyyz 111 -1.585573 1 Gd gxzzz
108 1.576343 1 Gd gxyyy 110 1.576005 1 Gd gxyzz
156 -1.530244 2 Br dxz 155 1.521335 2 Br dxy
Vector 128 Occ=0.000000D+00 E= 2.217248D+00
MO Center= 1.2D+00, -1.8D-08, -1.8D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 19.416981 2 Br s 130 -9.995180 2 Br px
136 -8.906392 2 Br px 8 7.269312 1 Gd s
179 6.616200 2 Br fxyy 181 6.616200 2 Br fxzz
53 -6.293284 1 Gd dyy 55 -6.293284 1 Gd dzz
127 -5.701730 2 Br px 121 -5.216286 2 Br s
Vector 129 Occ=0.000000D+00 E= 2.261949D+00
MO Center= 1.7D+00, 2.0D-10, -2.0D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -19.290593 2 Br pz 131 18.129094 2 Br py
129 -11.057133 2 Br pz 128 10.391376 2 Br py
135 6.484186 2 Br pz 183 6.256323 2 Br fyyz
185 6.256348 2 Br fzzz 178 6.179566 2 Br fxxz
134 -6.093769 2 Br py 182 -5.879649 2 Br fyyy
Vector 130 Occ=0.000000D+00 E= 2.261949D+00
MO Center= 1.7D+00, -9.1D-10, -8.5D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 19.290593 2 Br py 132 18.129094 2 Br pz
128 11.057133 2 Br py 129 10.391376 2 Br pz
134 -6.484186 2 Br py 182 -6.256348 2 Br fyyy
184 -6.256323 2 Br fyzz 177 -6.179566 2 Br fxxy
135 -6.093769 2 Br pz 183 -5.879626 2 Br fyyz
Vector 131 Occ=0.000000D+00 E= 2.368217D+00
MO Center= -8.6D-01, 3.9D-10, 3.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.490385 1 Gd fyyz 90 1.925282 1 Gd fyzz
99 -1.328773 1 Gd fyyz 100 -1.027256 1 Gd fyzz
91 -0.825373 1 Gd fzzz 69 -0.800672 1 Gd fyyz
88 -0.638084 1 Gd fyyy 70 -0.618988 1 Gd fyzz
79 -0.507994 1 Gd fyyz 101 0.446982 1 Gd fzzz
Vector 132 Occ=0.000000D+00 E= 2.368217D+00
MO Center= -8.6D-01, 3.6D-10, 3.5D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.490385 1 Gd fyzz 89 -1.925282 1 Gd fyyz
100 -1.328773 1 Gd fyzz 99 1.027256 1 Gd fyyz
88 -0.825373 1 Gd fyyy 70 -0.800672 1 Gd fyzz
91 0.638084 1 Gd fzzz 69 0.618988 1 Gd fyyz
80 -0.507994 1 Gd fyzz 98 0.446982 1 Gd fyyy
Vector 133 Occ=0.000000D+00 E= 2.421517D+00
MO Center= -8.2D-01, 3.1D-10, 3.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.169930 1 Gd fxyz 96 -3.101166 1 Gd fxyz
66 -1.631294 1 Gd fxyz 180 -1.247214 2 Br fxyz
76 -1.023725 1 Gd fxyz 170 0.870111 2 Br fxyz
106 -0.423397 1 Gd gxxyz 113 0.283994 1 Gd gyyyz
115 0.283994 1 Gd gyzzz 54 -0.240407 1 Gd dyz
Vector 134 Occ=0.000000D+00 E= 2.421947D+00
MO Center= -8.2D-01, 3.2D-10, 3.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.584938 1 Gd fxyy 87 -2.584938 1 Gd fxzz
95 -1.551175 1 Gd fxyy 97 1.551175 1 Gd fxzz
65 -0.815599 1 Gd fxyy 67 0.815599 1 Gd fxzz
179 -0.623418 2 Br fxyy 181 0.623418 2 Br fxzz
75 -0.511709 1 Gd fxyy 77 0.511709 1 Gd fxzz
Vector 135 Occ=0.000000D+00 E= 2.501103D+00
MO Center= 8.3D-01, 3.7D-08, 3.6D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.730494 2 Br s 130 16.129794 2 Br px
121 -11.940272 2 Br s 157 -11.398055 2 Br dyy
159 -11.398055 2 Br dzz 127 9.248246 2 Br px
123 9.067715 2 Br s 154 -8.745167 2 Br dxx
176 -7.390346 2 Br fxxx 160 -7.269049 2 Br dxx
Vector 136 Occ=0.000000D+00 E= 2.582553D+00
MO Center= -8.4D-01, -4.4D-08, -4.4D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.823397 1 Gd dxy 52 2.818353 1 Gd dxz
103 -2.551945 1 Gd gxxxy 104 -2.547386 1 Gd gxxxz
93 -2.364821 1 Gd fxxy 94 -2.360596 1 Gd fxxz
83 2.134946 1 Gd fxxy 84 2.131132 1 Gd fxxz
108 -1.419650 1 Gd gxyyy 109 -1.417102 1 Gd gxyyz
Vector 137 Occ=0.000000D+00 E= 2.582553D+00
MO Center= -8.4D-01, 4.3D-10, -5.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.818353 1 Gd dxy 52 -2.823397 1 Gd dxz
103 -2.547386 1 Gd gxxxy 104 2.551945 1 Gd gxxxz
93 -2.360596 1 Gd fxxy 94 2.364821 1 Gd fxxz
83 2.131132 1 Gd fxxy 84 -2.134946 1 Gd fxxz
108 -1.417114 1 Gd gxyyy 109 1.419638 1 Gd gxyyz
Vector 138 Occ=0.000000D+00 E= 2.608071D+00
MO Center= -1.8D-01, 3.7D-08, 3.8D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.288530 2 Br s 130 9.203509 2 Br px
127 5.345354 2 Br px 154 -3.920115 2 Br dxx
133 -3.273074 2 Br px 114 -3.152361 1 Gd gyyzz
123 3.049773 2 Br s 179 -3.034005 2 Br fxyy
181 -3.034005 2 Br fxzz 169 -2.834136 2 Br fxyy
Vector 139 Occ=0.000000D+00 E= 2.848479D+00
MO Center= 5.9D-02, 9.8D-10, 1.2D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.624833 2 Br px 122 13.244519 2 Br s
127 10.589733 2 Br px 53 7.100103 1 Gd dyy
55 7.100103 1 Gd dzz 136 7.097970 2 Br px
114 -6.944319 1 Gd gyyzz 154 -6.168131 2 Br dxx
133 -6.132671 2 Br px 169 -5.993155 2 Br fxyy
Vector 140 Occ=0.000000D+00 E= 3.791162D+00
MO Center= -8.4D-01, -1.5D-08, -1.5D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.558296 1 Gd gyyzz 105 16.599872 1 Gd gxxyy
107 16.599872 1 Gd gxxzz 53 -12.871128 1 Gd dyy
55 -12.871128 1 Gd dzz 50 -9.866205 1 Gd dxx
112 9.279039 1 Gd gyyyy 116 9.279039 1 Gd gzzzz
6 7.921752 1 Gd s 102 7.389050 1 Gd gxxxx
Vector 141 Occ=0.000000D+00 E= 3.997312D+00
MO Center= -8.8D-01, -8.1D-10, -8.2D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.463407 1 Gd dyz 106 -39.194692 1 Gd gxxyz
113 -39.245676 1 Gd gyyyz 115 -39.245676 1 Gd gyzzz
48 -16.856623 1 Gd dyz 42 3.252296 1 Gd dyz
60 -2.450073 1 Gd dyz 164 0.322176 2 Br dyz
158 -0.270483 2 Br dyz 36 -0.262983 1 Gd dyz
Vector 142 Occ=0.000000D+00 E= 3.999247D+00
MO Center= -8.8D-01, -4.9D-10, -4.8D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.230587 1 Gd dyy 55 -31.230587 1 Gd dzz
105 -19.596785 1 Gd gxxyy 107 19.596785 1 Gd gxxzz
112 -19.622279 1 Gd gyyyy 116 19.622279 1 Gd gzzzz
47 -8.427758 1 Gd dyy 49 8.427758 1 Gd dzz
41 1.625806 1 Gd dyy 43 -1.625806 1 Gd dzz
Vector 143 Occ=0.000000D+00 E= 4.324323D+00
MO Center= 8.6D-01, -1.1D-07, -1.1D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.910937 1 Gd px 130 19.313213 2 Br px
85 -12.509482 1 Gd fxyy 87 -12.509482 1 Gd fxzz
82 -12.242839 1 Gd fxxx 127 10.368278 2 Br px
17 -8.103028 1 Gd px 169 -7.015601 2 Br fxyy
171 -7.015601 2 Br fxzz 166 -6.911759 2 Br fxxx
Vector 144 Occ=0.000000D+00 E= 4.353155D+00
MO Center= 1.5D+00, 5.7D-08, 5.8D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.931695 2 Br pz 131 25.664537 2 Br py
129 13.861940 2 Br pz 128 13.719129 2 Br py
52 -13.187095 1 Gd dxz 51 -13.051236 1 Gd dxy
168 -9.454675 2 Br fxxz 167 -9.357269 2 Br fxxy
173 -9.362889 2 Br fyyz 175 -9.362867 2 Br fzzz
Vector 145 Occ=0.000000D+00 E= 4.353155D+00
MO Center= 1.5D+00, 3.0D-10, -2.9D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 25.931695 2 Br py 132 -25.664538 2 Br pz
128 13.861940 2 Br py 129 -13.719129 2 Br pz
51 -13.187094 1 Gd dxy 52 13.051236 1 Gd dxz
167 -9.454675 2 Br fxxy 168 9.357269 2 Br fxxz
172 -9.362867 2 Br fyyy 174 -9.362889 2 Br fyzz
Vector 146 Occ=0.000000D+00 E= 4.404283D+00
MO Center= -1.2D+00, 1.1D-07, 1.2D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.920477 1 Gd pz 21 30.536247 1 Gd py
84 -16.897827 1 Gd fxxz 89 -16.846890 1 Gd fyyz
91 -16.846852 1 Gd fzzz 52 16.254196 1 Gd dxz
83 -15.674021 1 Gd fxxy 88 -15.626738 1 Gd fyyy
90 -15.626772 1 Gd fyzz 51 15.077003 1 Gd dxy
Vector 147 Occ=0.000000D+00 E= 4.404283D+00
MO Center= -1.2D+00, 4.8D-09, -3.9D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 32.920477 1 Gd py 22 -30.536247 1 Gd pz
83 -16.897827 1 Gd fxxy 88 -16.846852 1 Gd fyyy
90 -16.846889 1 Gd fyzz 51 16.254196 1 Gd dxy
84 15.674021 1 Gd fxxz 89 15.626772 1 Gd fyyz
91 15.626737 1 Gd fzzz 52 -15.077004 1 Gd dxz
Vector 148 Occ=0.000000D+00 E= 4.486642D+00
MO Center= -4.2D-01, -6.3D-08, -6.3D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 38.859057 1 Gd px 82 -20.029121 1 Gd fxxx
85 -19.856249 1 Gd fxyy 87 -19.856249 1 Gd fxzz
17 -12.912351 1 Gd px 50 8.916285 1 Gd dxx
23 6.916266 1 Gd px 130 6.592638 2 Br px
122 5.956540 2 Br s 114 5.409107 1 Gd gyyzz
Vector 149 Occ=0.000000D+00 E= 4.566932D+00
MO Center= -3.0D-01, 2.8D-10, -3.5D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -41.376571 1 Gd dxz 51 41.051876 1 Gd dxy
109 25.992940 1 Gd gxyyz 111 25.992843 1 Gd gxzzz
108 -25.788869 1 Gd gxyyy 110 -25.788966 1 Gd gxyzz
104 25.481323 1 Gd gxxxz 103 -25.281363 1 Gd gxxxy
22 11.245900 1 Gd pz 21 -11.157650 1 Gd py
Vector 150 Occ=0.000000D+00 E= 4.566932D+00
MO Center= -3.0D-01, -3.0D-08, -3.0D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.376571 1 Gd dxy 52 41.051876 1 Gd dxz
108 -25.992843 1 Gd gxyyy 110 -25.992940 1 Gd gxyzz
109 -25.788966 1 Gd gxyyz 111 -25.788869 1 Gd gxzzz
103 -25.481323 1 Gd gxxxy 104 -25.281363 1 Gd gxxxz
21 -11.245900 1 Gd py 22 -11.157650 1 Gd pz
Vector 151 Occ=0.000000D+00 E= 4.658519D+00
MO Center= 1.6D+00, 2.6D-08, 2.6D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 43.365052 2 Br px 127 23.405558 2 Br px
166 -15.162256 2 Br fxxx 169 -15.117727 2 Br fxyy
171 -15.117727 2 Br fxzz 20 -14.156205 1 Gd px
122 12.597090 2 Br s 179 -12.268800 2 Br fxyy
181 -12.268800 2 Br fxzz 176 -11.759167 2 Br fxxx
Vector 152 Occ=0.000000D+00 E= 5.400897D+00
MO Center= -5.8D-01, 3.1D-09, 3.1D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.442991 1 Gd dxx 102 -21.569021 1 Gd gxxxx
114 16.515453 1 Gd gyyzz 105 -14.080347 1 Gd gxxyy
107 -14.080347 1 Gd gxxzz 53 -11.682621 1 Gd dyy
55 -11.682621 1 Gd dzz 112 8.257751 1 Gd gyyyy
116 8.257751 1 Gd gzzzz 20 -8.001389 1 Gd px
Vector 153 Occ=0.000000D+00 E= 7.189659D+00
MO Center= -8.6D-01, -9.0D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.724506 1 Gd fyzz 79 2.623969 1 Gd fyyz
90 -1.885609 1 Gd fyzz 89 -1.816028 1 Gd fyyz
70 -1.503088 1 Gd fyzz 69 -1.447622 1 Gd fyyz
78 -0.908040 1 Gd fyyy 81 -0.874532 1 Gd fzzz
88 0.627564 1 Gd fyyy 91 0.604406 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 7.189659D+00
MO Center= -8.6D-01, -8.9D-10, -8.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.724506 1 Gd fyyz 80 -2.623969 1 Gd fyzz
89 -1.885609 1 Gd fyyz 90 1.816028 1 Gd fyzz
69 -1.503088 1 Gd fyyz 70 1.447622 1 Gd fyzz
81 -0.908040 1 Gd fzzz 78 0.874532 1 Gd fyyy
91 0.627564 1 Gd fzzz 88 -0.604406 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.218389D+00
MO Center= -8.6D-01, -6.3D-10, -6.2D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.201905 1 Gd fxyz 86 -4.359115 1 Gd fxyz
66 -3.403750 1 Gd fxyz 96 1.511200 1 Gd fxyz
180 0.324188 2 Br fxyz 170 -0.142085 2 Br fxyz
106 0.119417 1 Gd gxxyz 164 -0.079468 2 Br dyz
42 0.068832 1 Gd dyz 60 0.050572 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.218513D+00
MO Center= -8.6D-01, -5.6D-10, -5.6D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.100972 1 Gd fxyy 77 -3.100972 1 Gd fxzz
85 -2.179675 1 Gd fxyy 87 2.179675 1 Gd fxzz
65 -1.701855 1 Gd fxyy 67 1.701855 1 Gd fxzz
95 0.755729 1 Gd fxyy 97 -0.755729 1 Gd fxzz
179 0.162098 2 Br fxyy 181 -0.162098 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.310385D+00
MO Center= -9.1D-01, 2.6D-09, 2.6D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.802699 1 Gd fxxy 74 2.802366 1 Gd fxxz
83 -2.031051 1 Gd fxxy 84 -2.030809 1 Gd fxxz
63 -1.512119 1 Gd fxxy 64 -1.511940 1 Gd fxxz
93 1.030034 1 Gd fxxy 94 1.029912 1 Gd fxxz
78 -0.701758 1 Gd fyyy 79 -0.700926 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.310385D+00
MO Center= -9.1D-01, 5.9D-11, 4.4D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.802366 1 Gd fxxy 74 -2.802699 1 Gd fxxz
83 -2.030809 1 Gd fxxy 84 2.031051 1 Gd fxxz
63 -1.511940 1 Gd fxxy 64 1.512119 1 Gd fxxz
93 1.029912 1 Gd fxxy 94 -1.030034 1 Gd fxxz
78 -0.701675 1 Gd fyyy 79 0.701009 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.381046D+00
MO Center= -9.3D-01, -1.9D-09, -1.9D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.445863 1 Gd fxyy 77 2.445863 1 Gd fxzz
122 2.428269 2 Br s 85 -2.127819 1 Gd fxyy
87 -2.127819 1 Gd fxzz 72 -1.629276 1 Gd fxxx
26 -1.480101 1 Gd px 65 -1.300984 1 Gd fxyy
67 -1.300984 1 Gd fxzz 136 -1.290564 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.706509D+00
MO Center= -8.7D-01, 9.9D-10, 9.9D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.163615 1 Gd dyz 106 -8.710498 1 Gd gxxyz
113 -8.716377 1 Gd gyyyz 115 -8.716377 1 Gd gyzzz
48 -7.434866 1 Gd dyz 42 5.581053 1 Gd dyz
36 -2.513553 1 Gd dyz 60 -0.926963 1 Gd dyz
164 0.139369 2 Br dyz 76 -0.101243 1 Gd fxyz
Vector 161 Occ=0.000000D+00 E= 7.706747D+00
MO Center= -8.7D-01, 9.6D-10, 9.6D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.585294 1 Gd dyy 55 -7.585294 1 Gd dzz
105 -4.357420 1 Gd gxxyy 107 4.357420 1 Gd gxxzz
112 -4.360339 1 Gd gyyyy 116 4.360339 1 Gd gzzzz
47 -3.718410 1 Gd dyy 49 3.718410 1 Gd dzz
41 2.790717 1 Gd dyy 43 -2.790717 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 8.013333D+00
MO Center= -8.7D-01, 1.7D-07, 1.7D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.891800 1 Gd s 8 -24.075052 1 Gd s
114 17.237709 1 Gd gyyzz 105 16.213873 1 Gd gxxyy
107 16.213873 1 Gd gxxzz 47 10.300885 1 Gd dyy
49 10.300885 1 Gd dzz 44 9.506084 1 Gd dxx
53 -9.133509 1 Gd dyy 55 -9.133509 1 Gd dzz
Vector 163 Occ=0.000000D+00 E= 8.038016D+00
MO Center= -8.1D-01, -1.2D-07, -1.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.348773 1 Gd dxy 52 18.352126 1 Gd dxz
108 -10.944266 1 Gd gxyyy 109 -10.946347 1 Gd gxyyz
110 -10.944346 1 Gd gxyzz 111 -10.946267 1 Gd gxzzz
103 -10.598522 1 Gd gxxxy 104 -10.600459 1 Gd gxxxz
45 -7.419717 1 Gd dxy 46 -7.421073 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 8.038016D+00
MO Center= -8.1D-01, 4.2D-10, 3.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.352126 1 Gd dxy 52 -18.348773 1 Gd dxz
108 -10.946267 1 Gd gxyyy 109 10.944346 1 Gd gxyyz
110 -10.946347 1 Gd gxyzz 111 10.944266 1 Gd gxzzz
103 -10.600459 1 Gd gxxxy 104 10.598522 1 Gd gxxxz
45 -7.421073 1 Gd dxy 46 7.419717 1 Gd dxz
Vector 165 Occ=0.000000D+00 E= 9.329448D+00
MO Center= 1.0D+00, 3.9D-08, 3.9D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 39.760114 2 Br s 122 34.884021 2 Br s
119 30.870210 2 Br s 121 -17.414488 2 Br s
157 -15.558025 2 Br dyy 159 -15.558025 2 Br dzz
50 -14.975531 1 Gd dxx 154 -14.686322 2 Br dxx
20 -11.683016 1 Gd px 148 -11.420341 2 Br dxx
Vector 166 Occ=0.000000D+00 E= 9.767341D+00
MO Center= -8.8D-01, -3.0D-07, -3.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 147.077050 1 Gd px 82 -59.149299 1 Gd fxxx
85 -58.990834 1 Gd fxyy 87 -58.990834 1 Gd fxzz
17 -52.704797 1 Gd px 23 -17.686690 1 Gd px
120 9.951307 2 Br s 119 7.788466 2 Br s
122 7.239450 2 Br s 50 7.035190 1 Gd dxx
Vector 167 Occ=0.000000D+00 E= 9.774628D+00
MO Center= -8.6D-01, 1.5D-07, 2.0D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 123.079843 1 Gd pz 21 93.385660 1 Gd py
84 -49.617598 1 Gd fxxz 89 -49.645709 1 Gd fyyz
91 -49.645720 1 Gd fzzz 19 -44.202443 1 Gd pz
83 -37.646880 1 Gd fxxy 88 -37.668217 1 Gd fyyy
90 -37.668209 1 Gd fyzz 18 -33.538183 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.774628D+00
MO Center= -8.6D-01, 2.8D-08, -2.1D-08, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 123.079843 1 Gd py 22 -93.385660 1 Gd pz
83 -49.617598 1 Gd fxxy 88 -49.645720 1 Gd fyyy
90 -49.645709 1 Gd fyzz 18 -44.202443 1 Gd py
84 37.646880 1 Gd fxxz 89 37.668209 1 Gd fyyz
91 37.668217 1 Gd fzzz 19 33.538183 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 1.033374D+01
MO Center= -7.0D-02, 3.5D-08, 3.5D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 49.955216 1 Gd px 50 -35.913673 1 Gd dxx
120 -24.339612 2 Br s 85 -22.238956 1 Gd fxyy
87 -22.238956 1 Gd fxzz 82 -21.310631 1 Gd fxxx
102 19.605499 1 Gd gxxxx 119 -19.261270 2 Br s
17 -18.911258 1 Gd px 105 15.265373 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.779306D+01
MO Center= -8.8D-01, 5.6D-08, 5.6D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.739513 1 Gd s 5 -26.930451 1 Gd s
8 -21.353442 1 Gd s 38 -13.316522 1 Gd dxx
41 -13.036512 1 Gd dyy 43 -13.036512 1 Gd dzz
105 12.665179 1 Gd gxxyy 107 12.665179 1 Gd gxxzz
44 11.055308 1 Gd dxx 114 11.108121 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.925501D+01
MO Center= -8.6D-01, -5.5D-08, -6.0D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 61.167839 1 Gd pz 21 56.557482 1 Gd py
84 -26.499657 1 Gd fxxz 89 -26.511510 1 Gd fyyz
91 -26.511509 1 Gd fzzz 83 -24.502318 1 Gd fxxy
88 -24.513277 1 Gd fyyy 90 -24.513278 1 Gd fyzz
74 -12.762159 1 Gd fxxz 79 -12.756291 1 Gd fyyz
Vector 172 Occ=0.000000D+00 E= 1.925501D+01
MO Center= -8.6D-01, -2.3D-09, 2.1D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 61.167839 1 Gd py 22 -56.557482 1 Gd pz
83 -26.499657 1 Gd fxxy 88 -26.511509 1 Gd fyyy
90 -26.511510 1 Gd fyzz 84 24.502318 1 Gd fxxz
89 24.513278 1 Gd fyyz 91 24.513277 1 Gd fzzz
73 -12.762159 1 Gd fxxy 78 -12.756291 1 Gd fyyy
Vector 173 Occ=0.000000D+00 E= 1.929730D+01
MO Center= -8.4D-01, -9.2D-10, -9.2D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 85.062793 1 Gd px 82 -36.933141 1 Gd fxxx
85 -36.985331 1 Gd fxyy 87 -36.985331 1 Gd fxzz
72 -17.442632 1 Gd fxxx 75 -17.415132 1 Gd fxyy
77 -17.415132 1 Gd fxzz 14 7.060892 1 Gd px
23 -6.191446 1 Gd px 50 -2.176392 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.746932D+01
MO Center= -8.7D-01, -7.9D-09, -8.0D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.113126 1 Gd s 32 -35.701520 1 Gd dxx
35 -35.735965 1 Gd dyy 37 -35.735965 1 Gd dzz
4 -33.644642 1 Gd s 3 20.537522 1 Gd s
38 -19.857116 1 Gd dxx 41 -19.708469 1 Gd dyy
43 -19.708469 1 Gd dzz 8 -18.004366 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.335325D+01
MO Center= -8.6D-01, 5.0D-09, 5.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 29.883831 1 Gd pz 18 29.362852 1 Gd py
74 -12.132157 1 Gd fxxz 79 -12.127853 1 Gd fyyz
81 -12.127854 1 Gd fzzz 73 -11.920651 1 Gd fxxy
78 -11.916423 1 Gd fyyy 80 -11.916423 1 Gd fyzz
22 -11.558035 1 Gd pz 21 -11.356538 1 Gd py
Vector 176 Occ=0.000000D+00 E= 5.335325D+01
MO Center= -8.6D-01, 4.5D-11, -4.4D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.883831 1 Gd py 19 -29.362852 1 Gd pz
73 -12.132157 1 Gd fxxy 78 -12.127854 1 Gd fyyy
80 -12.127853 1 Gd fyzz 74 11.920651 1 Gd fxxz
79 11.916423 1 Gd fyyz 81 11.916423 1 Gd fzzz
21 -11.558035 1 Gd py 22 11.356538 1 Gd pz
Vector 177 Occ=0.000000D+00 E= 5.345848D+01
MO Center= -8.6D-01, -6.9D-12, -7.0D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.478730 1 Gd px 72 -17.125834 1 Gd fxxx
75 -17.109832 1 Gd fxyy 77 -17.109832 1 Gd fxzz
20 -14.778211 1 Gd px 23 10.306178 1 Gd px
62 -6.755956 1 Gd fxxx 65 -6.760169 1 Gd fxyy
67 -6.760169 1 Gd fxzz 92 -3.756400 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.771759D+01
MO Center= 1.7D+00, -6.9D-12, -6.9D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.791933 2 Br s 142 -15.988039 2 Br dxx
145 -15.985226 2 Br dyy 147 -15.985226 2 Br dzz
118 15.377686 2 Br s 121 13.327945 2 Br s
120 5.488288 2 Br s 148 -4.080259 2 Br dxx
151 -4.098106 2 Br dyy 153 -4.098106 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.089111D+02
MO Center= -8.6D-01, -3.7D-10, -3.7D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.832784 1 Gd s 4 -49.900783 1 Gd s
32 -38.203686 1 Gd dxx 35 -38.222774 1 Gd dyy
37 -38.222774 1 Gd dzz 3 37.591142 1 Gd s
2 -18.616313 1 Gd s 5 15.701237 1 Gd s
38 -15.473698 1 Gd dxx 41 -15.389174 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.279792D+02
MO Center= -8.6D-01, 9.5D-14, -8.7D-14, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.534466 1 Gd py 22 -37.531752 1 Gd pz
18 -28.277152 1 Gd py 19 28.275108 1 Gd pz
15 19.107959 1 Gd py 16 -19.106578 1 Gd pz
63 15.632933 1 Gd fxxy 64 -15.631802 1 Gd fxxz
68 15.633237 1 Gd fyyy 69 -15.632107 1 Gd fyyz
Vector 181 Occ=0.000000D+00 E= 1.279792D+02
MO Center= -8.6D-01, -7.2D-11, -7.2D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.531752 1 Gd py 22 37.534466 1 Gd pz
18 -28.275108 1 Gd py 19 -28.277152 1 Gd pz
15 19.106578 1 Gd py 16 19.107959 1 Gd pz
63 15.631802 1 Gd fxxy 64 15.632933 1 Gd fxxz
68 15.632107 1 Gd fyyy 69 15.633237 1 Gd fyyz
Vector 182 Occ=0.000000D+00 E= 1.280039D+02
MO Center= -8.6D-01, 4.1D-12, 4.1D-12, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.678108 1 Gd px 17 -39.908134 1 Gd px
14 27.018623 1 Gd px 62 22.120287 1 Gd fxxx
65 22.121163 1 Gd fxyy 67 22.121163 1 Gd fxzz
82 -17.921979 1 Gd fxxx 85 -17.914946 1 Gd fxyy
87 -17.914946 1 Gd fxzz 23 -11.988148 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.568466D+02
MO Center= -8.6D-01, -5.1D-11, -5.1D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 59.967297 1 Gd s 3 33.681229 1 Gd s
4 -32.507738 1 Gd s 32 -20.532334 1 Gd dxx
35 -20.540271 1 Gd dyy 37 -20.540271 1 Gd dzz
2 -18.226180 1 Gd s 5 12.760507 1 Gd s
38 -7.338255 1 Gd dxx 41 -7.302668 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.637236D+02
MO Center= -8.6D-01, -2.6D-12, -2.6D-12, r^2= 1.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.036496 1 Gd s 3 27.935592 1 Gd s
4 -21.454936 1 Gd s 2 -18.314461 1 Gd s
32 -12.161766 1 Gd dxx 35 -12.165532 1 Gd dyy
37 -12.165532 1 Gd dzz 5 9.072938 1 Gd s
7 -4.044760 1 Gd s 38 -3.961427 1 Gd dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.810263D+02
MO Center= 1.7D+00, 4.7D-15, 4.7D-15, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.000686 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.181337D+01
MO Center= 1.7D+00, 9.0D-12, 9.0D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.969384 2 Br s 119 -0.059613 2 Br s
122 -0.053958 2 Br s 142 0.030794 2 Br dxx
145 0.030808 2 Br dyy 147 0.030808 2 Br dzz
120 -0.030598 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.572610D+01
MO Center= 1.7D+00, 2.1D-12, 2.1D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.000400 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.572596D+01
MO Center= 1.7D+00, 2.2D-13, 1.8D-13, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.706084 2 Br py 126 -0.708364 2 Br pz
Vector 5 Occ=1.000000D+00 E=-5.572596D+01
MO Center= 1.7D+00, -1.2D-11, -1.2D-11, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.708364 2 Br py 126 0.706084 2 Br pz
Vector 6 Occ=1.000000D+00 E=-1.362684D+01
MO Center= -8.6D-01, -1.8D-09, -1.8D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.046151 1 Gd s 5 -0.984499 1 Gd s
3 -0.599282 1 Gd s 6 -0.371192 1 Gd s
2 0.163771 1 Gd s 1 -0.028003 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.426716D+00
MO Center= -8.6D-01, 1.8D-09, 1.8D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.499386 1 Gd py 16 0.498987 1 Gd pz
12 0.193930 1 Gd py 13 0.193775 1 Gd pz
18 -0.077844 1 Gd py 19 -0.077781 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.426716D+00
MO Center= -8.6D-01, -1.2D-10, -1.2D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.498987 1 Gd py 16 -0.499386 1 Gd pz
12 0.193775 1 Gd py 13 -0.193930 1 Gd pz
18 -0.077781 1 Gd py 19 0.077844 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.423389D+00
MO Center= -8.6D-01, -8.3D-11, -8.3D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.705918 1 Gd px 11 0.274126 1 Gd px
17 -0.109873 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.399822D+00
MO Center= 1.7D+00, -4.0D-12, -3.9D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.940086 2 Br s 121 0.065652 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.269061D+00
MO Center= 1.7D+00, -9.3D-12, -9.3D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.016195 2 Br px 130 0.082405 2 Br px
133 0.031994 2 Br px 169 -0.029775 2 Br fxyy
171 -0.029775 2 Br fxzz 166 -0.029228 2 Br fxxx
179 -0.025213 2 Br fxyy 181 -0.025213 2 Br fxzz
Vector 12 Occ=1.000000D+00 E=-6.268237D+00
MO Center= 1.7D+00, 2.6D-11, 2.6D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.717488 2 Br pz 128 0.703818 2 Br py
132 0.044341 2 Br pz 131 0.043496 2 Br py
135 0.027230 2 Br pz 134 0.026711 2 Br py
Vector 13 Occ=1.000000D+00 E=-6.268237D+00
MO Center= 1.7D+00, -2.8D-13, -7.9D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.717488 2 Br py 129 -0.703818 2 Br pz
131 0.044341 2 Br py 132 -0.043496 2 Br pz
134 0.027230 2 Br py 135 -0.026711 2 Br pz
Vector 14 Occ=1.000000D+00 E=-4.932847D+00
MO Center= -8.6D-01, 5.7D-13, 5.0D-13, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.241613 1 Gd dyz 42 0.528403 1 Gd dyz
48 0.135782 1 Gd dyz
Vector 15 Occ=1.000000D+00 E=-4.932840D+00
MO Center= -8.6D-01, 4.3D-13, 4.4D-13, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.620808 1 Gd dyy 37 -0.620808 1 Gd dzz
41 0.264200 1 Gd dyy 43 -0.264200 1 Gd dzz
47 0.067891 1 Gd dyy 49 -0.067891 1 Gd dzz
Vector 16 Occ=1.000000D+00 E=-4.930499D+00
MO Center= -8.6D-01, 2.0D-12, 1.9D-12, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.878269 1 Gd dxy 34 0.877598 1 Gd dxz
39 0.373989 1 Gd dxy 40 0.373703 1 Gd dxz
45 0.095257 1 Gd dxy 46 0.095185 1 Gd dxz
Vector 17 Occ=1.000000D+00 E=-4.930499D+00
MO Center= -8.6D-01, -6.3D-11, -6.3D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.877598 1 Gd dxy 34 -0.878269 1 Gd dxz
39 0.373703 1 Gd dxy 40 -0.373989 1 Gd dxz
45 0.095185 1 Gd dxy 46 -0.095257 1 Gd dxz
Vector 18 Occ=1.000000D+00 E=-4.929347D+00
MO Center= -8.6D-01, -3.0D-11, -3.0D-11, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.717141 1 Gd dxx 35 -0.358273 1 Gd dyy
37 -0.358273 1 Gd dzz 38 0.305526 1 Gd dxx
41 -0.152545 1 Gd dyy 43 -0.152545 1 Gd dzz
44 0.076807 1 Gd dxx 47 -0.038422 1 Gd dyy
49 -0.038422 1 Gd dzz
Vector 19 Occ=1.000000D+00 E=-2.473389D+00
MO Center= 1.7D+00, -2.1D-11, -2.1D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965845 2 Br dxx 145 -0.483059 2 Br dyy
147 -0.483059 2 Br dzz 148 0.084656 2 Br dxx
151 -0.042992 2 Br dyy 153 -0.042992 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-2.472945D+00
MO Center= 1.7D+00, 3.0D-10, 3.0D-10, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.187668 2 Br dxz 143 1.178779 2 Br dxy
150 0.104207 2 Br dxz 149 0.103427 2 Br dxy
Vector 21 Occ=1.000000D+00 E=-2.472945D+00
MO Center= 1.7D+00, 1.8D-12, -4.4D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.187668 2 Br dxy 144 -1.178779 2 Br dxz
149 0.104207 2 Br dxy 150 -0.103427 2 Br dxz
Vector 22 Occ=1.000000D+00 E=-2.472224D+00
MO Center= 1.7D+00, -5.5D-12, -5.5D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.836834 2 Br dyy 147 -0.836834 2 Br dzz
151 0.073074 2 Br dyy 153 -0.073074 2 Br dzz
Vector 23 Occ=1.000000D+00 E=-2.472224D+00
MO Center= 1.7D+00, -5.2D-12, -5.2D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.673669 2 Br dyz 152 0.146149 2 Br dyz
Vector 24 Occ=1.000000D+00 E=-1.725676D+00
MO Center= -8.6D-01, 1.1D-08, 1.1D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.711269 1 Gd s 4 -0.568729 1 Gd s
8 -0.560449 1 Gd s 6 0.294418 1 Gd s
3 0.279922 1 Gd s 44 -0.164909 1 Gd dxx
47 -0.163242 1 Gd dyy 49 -0.163242 1 Gd dzz
7 -0.131412 1 Gd s 38 -0.090325 1 Gd dxx
Vector 25 Occ=1.000000D+00 E=-9.037100D-01
MO Center= -7.6D-01, -1.1D-10, -1.1D-10, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.836637 1 Gd px 14 0.445332 1 Gd px
23 0.369072 1 Gd px 17 0.230408 1 Gd px
11 0.131131 1 Gd px 82 -0.120296 1 Gd fxxx
85 -0.118410 1 Gd fxyy 87 -0.118410 1 Gd fxzz
120 0.095525 2 Br s 122 0.077101 2 Br s
Vector 26 Occ=1.000000D+00 E=-8.931750D-01
MO Center= -8.6D-01, -1.6D-08, -1.5D-08, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.596835 1 Gd py 22 0.593162 1 Gd pz
15 0.327172 1 Gd py 16 0.325159 1 Gd pz
24 0.255976 1 Gd py 25 0.254401 1 Gd pz
18 0.178110 1 Gd py 19 0.177013 1 Gd pz
12 0.096318 1 Gd py 13 0.095726 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-8.931750D-01
MO Center= -8.6D-01, 3.6D-11, -5.9D-11, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.596835 1 Gd pz 21 0.593162 1 Gd py
16 -0.327172 1 Gd pz 15 0.325159 1 Gd py
25 -0.255976 1 Gd pz 24 0.254401 1 Gd py
19 -0.178110 1 Gd pz 18 0.177013 1 Gd py
13 -0.096318 1 Gd pz 12 0.095726 1 Gd py
Vector 28 Occ=1.000000D+00 E=-6.797367D-01
MO Center= 1.5D+00, 2.8D-10, 2.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.612703 2 Br s 122 0.467920 2 Br s
121 0.239132 2 Br s 20 -0.201507 1 Gd px
14 -0.107138 1 Gd px 123 0.091866 2 Br s
50 0.088992 1 Gd dxx 23 -0.079653 1 Gd px
8 -0.061316 1 Gd s 17 -0.061381 1 Gd px
Vector 29 Occ=1.000000D+00 E=-2.910167D-01
MO Center= 1.5D+00, 1.4D-10, 1.4D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.377530 2 Br px 50 -0.330428 1 Gd dxx
133 0.331710 2 Br px 8 0.211447 1 Gd s
136 0.204201 2 Br px 20 0.129693 1 Gd px
127 -0.106598 2 Br px 5 -0.095790 1 Gd s
105 0.093177 1 Gd gxxyy 107 0.093177 1 Gd gxxzz
Vector 30 Occ=1.000000D+00 E=-2.740228D-01
MO Center= 1.6D+00, -5.4D-11, -5.4D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.286142 2 Br py 132 0.284909 2 Br pz
134 0.231904 2 Br py 135 0.230904 2 Br pz
137 0.193399 2 Br py 138 0.192565 2 Br pz
51 0.191302 1 Gd dxy 52 0.190478 1 Gd dxz
128 -0.066887 2 Br py 129 -0.066599 2 Br pz
Vector 31 Occ=1.000000D+00 E=-2.740228D-01
MO Center= 1.6D+00, 1.3D-10, 1.2D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.284909 2 Br py 132 -0.286142 2 Br pz
134 0.230904 2 Br py 135 -0.231904 2 Br pz
137 0.192565 2 Br py 138 -0.193399 2 Br pz
51 0.190478 1 Gd dxy 52 -0.191302 1 Gd dxz
128 -0.066599 2 Br py 129 0.066887 2 Br pz
Vector 32 Occ=0.000000D+00 E=-1.015247D-01
MO Center= -8.6D-01, 4.0D-09, 4.0D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.058127 1 Gd fyzz 69 1.041759 1 Gd fyyz
80 0.547081 1 Gd fyzz 79 0.538619 1 Gd fyyz
90 0.438445 1 Gd fyzz 89 0.431663 1 Gd fyyz
68 -0.350208 1 Gd fyyy 71 -0.344790 1 Gd fzzz
100 0.240075 1 Gd fyzz 99 0.236361 1 Gd fyyz
Vector 33 Occ=0.000000D+00 E=-1.015247D-01
MO Center= -8.6D-01, 3.6D-09, 3.6D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.058127 1 Gd fyyz 70 -1.041759 1 Gd fyzz
79 0.547081 1 Gd fyyz 80 -0.538619 1 Gd fyzz
89 0.438445 1 Gd fyyz 90 -0.431663 1 Gd fyzz
71 -0.350208 1 Gd fzzz 68 0.344790 1 Gd fyyy
99 0.240075 1 Gd fyyz 100 -0.236361 1 Gd fyzz
Vector 34 Occ=0.000000D+00 E=-1.007033D-01
MO Center= -8.6D-01, -3.0D-09, -3.0D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.413753 1 Gd fxyz 76 1.247781 1 Gd fxyz
86 1.001724 1 Gd fxyz 96 0.553257 1 Gd fxyz
164 0.048657 2 Br dyz 180 -0.039495 2 Br fxyz
Vector 35 Occ=0.000000D+00 E=-1.006492D-01
MO Center= -8.6D-01, -2.7D-09, -2.7D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.207025 1 Gd fxyy 67 -1.207025 1 Gd fxzz
75 0.623916 1 Gd fxyy 77 -0.623916 1 Gd fxzz
85 0.501003 1 Gd fxyy 87 -0.501003 1 Gd fxzz
95 0.276114 1 Gd fxyy 97 -0.276114 1 Gd fxzz
Vector 36 Occ=0.000000D+00 E=-9.901198D-02
MO Center= -8.2D-01, 1.4D-07, 1.4D-07, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.911031 1 Gd fxyy 67 0.911031 1 Gd fxzz
62 -0.606676 1 Gd fxxx 75 0.470704 1 Gd fxyy
77 0.470704 1 Gd fxzz 85 0.396319 1 Gd fxyy
87 0.396319 1 Gd fxzz 72 -0.310428 1 Gd fxxx
82 -0.240548 1 Gd fxxx 95 0.199264 1 Gd fxyy
Vector 37 Occ=0.000000D+00 E=-9.898747D-02
MO Center= -8.4D-01, -1.3D-07, -1.3D-07, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.077271 1 Gd fxxy 64 1.073986 1 Gd fxxz
73 0.555960 1 Gd fxxy 74 0.554265 1 Gd fxxz
83 0.453663 1 Gd fxxy 84 0.452279 1 Gd fxxz
68 -0.271739 1 Gd fyyy 71 -0.270911 1 Gd fzzz
69 -0.261216 1 Gd fyyz 70 -0.262015 1 Gd fyzz
Vector 38 Occ=0.000000D+00 E=-9.898747D-02
MO Center= -8.4D-01, 1.5D-09, 1.7D-09, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.073986 1 Gd fxxy 64 -1.077271 1 Gd fxxz
73 0.554265 1 Gd fxxy 74 -0.555960 1 Gd fxxz
83 0.452279 1 Gd fxxy 84 -0.453663 1 Gd fxxz
68 -0.270910 1 Gd fyyy 71 0.271739 1 Gd fzzz
69 0.262016 1 Gd fyyz 70 -0.261217 1 Gd fyzz
Vector 39 Occ=0.000000D+00 E=-6.847445D-02
MO Center= -7.5D-01, 2.6D-09, 2.6D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.708691 1 Gd s 53 -0.593728 1 Gd dyy
55 -0.593728 1 Gd dzz 10 -0.589472 1 Gd s
114 0.352658 1 Gd gyyzz 5 -0.229060 1 Gd s
59 -0.185454 1 Gd dyy 61 -0.185454 1 Gd dzz
65 0.180896 1 Gd fxyy 67 0.180896 1 Gd fxzz
Vector 40 Occ=0.000000D+00 E=-3.402348D-02
MO Center= -8.1D-01, -3.0D-08, -3.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.656970 1 Gd dyz 60 0.756281 1 Gd dyz
113 -0.450026 1 Gd gyyyz 115 -0.450026 1 Gd gyzzz
106 -0.435568 1 Gd gxxyz 36 -0.357168 1 Gd dyz
48 0.147636 1 Gd dyz 164 0.138964 2 Br dyz
180 -0.062302 2 Br fxyz 66 -0.051332 1 Gd fxyz
Vector 41 Occ=0.000000D+00 E=-3.328227D-02
MO Center= -6.3D-01, 3.5D-08, 3.5D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.188895 1 Gd dxy 52 1.181133 1 Gd dxz
57 0.499282 1 Gd dxy 58 0.496022 1 Gd dxz
108 -0.335746 1 Gd gxyyy 110 -0.334879 1 Gd gxyzz
109 -0.332692 1 Gd gxyyz 111 -0.333554 1 Gd gxzzz
103 -0.327460 1 Gd gxxxy 104 -0.325322 1 Gd gxxxz
Vector 42 Occ=0.000000D+00 E=-3.328227D-02
MO Center= -6.3D-01, -4.7D-08, -4.8D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.188895 1 Gd dxz 51 1.181133 1 Gd dxy
58 -0.499282 1 Gd dxz 57 0.496022 1 Gd dxy
111 0.335746 1 Gd gxzzz 108 -0.333554 1 Gd gxyyy
109 0.334879 1 Gd gxyyz 110 -0.332692 1 Gd gxyzz
104 0.327460 1 Gd gxxxz 103 -0.325322 1 Gd gxxxy
Vector 43 Occ=0.000000D+00 E=-3.280535D-02
MO Center= -8.1D-01, 4.9D-08, 4.8D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.831249 1 Gd dyy 55 -0.831249 1 Gd dzz
59 0.375191 1 Gd dyy 61 -0.375191 1 Gd dzz
112 -0.225351 1 Gd gyyyy 116 0.225351 1 Gd gzzzz
105 -0.217818 1 Gd gxxyy 107 0.217818 1 Gd gxxzz
35 -0.179141 1 Gd dyy 37 0.179141 1 Gd dzz
Vector 44 Occ=0.000000D+00 E=-9.348931D-03
MO Center= -1.4D+00, 9.0D-09, 9.0D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.074555 1 Gd dxx 9 -0.676589 1 Gd s
56 0.658197 1 Gd dxx 29 -0.530642 1 Gd px
8 -0.409566 1 Gd s 123 0.374332 2 Br s
20 0.347849 1 Gd px 10 0.326535 1 Gd s
139 0.312378 2 Br px 105 -0.299513 1 Gd gxxyy
Vector 45 Occ=0.000000D+00 E= 3.847131D-03
MO Center= 2.3D+00, -3.7D-08, -3.7D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.090820 1 Gd s 139 1.066821 2 Br px
29 0.891398 1 Gd px 123 -0.553529 2 Br s
130 -0.404460 2 Br px 9 -0.355831 1 Gd s
136 -0.279900 2 Br px 56 0.229779 1 Gd dxx
50 0.227584 1 Gd dxx 20 -0.196531 1 Gd px
Vector 46 Occ=0.000000D+00 E= 2.008828D-02
MO Center= -3.2D-01, -5.9D-08, -5.9D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.580732 1 Gd pz 30 0.571225 1 Gd py
22 -0.339655 1 Gd pz 21 -0.334094 1 Gd py
141 0.254867 2 Br pz 140 0.250695 2 Br py
132 -0.204913 2 Br pz 131 -0.201559 2 Br py
25 -0.188221 1 Gd pz 24 -0.185139 1 Gd py
Vector 47 Occ=0.000000D+00 E= 2.008828D-02
MO Center= -3.2D-01, -2.5D-09, -2.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.580732 1 Gd py 31 -0.571225 1 Gd pz
21 -0.339655 1 Gd py 22 0.334094 1 Gd pz
140 0.254867 2 Br py 141 -0.250695 2 Br pz
131 -0.204913 2 Br py 132 0.201559 2 Br pz
24 -0.188221 1 Gd py 25 0.185139 1 Gd pz
Vector 48 Occ=0.000000D+00 E= 5.319159D-02
MO Center= -6.7D-01, -6.0D-07, -6.0D-07, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.627973 1 Gd s 10 -3.689221 1 Gd s
50 -3.650544 1 Gd dxx 53 -3.587900 1 Gd dyy
55 -3.587900 1 Gd dzz 59 -3.136161 1 Gd dyy
61 -3.136161 1 Gd dzz 56 -3.026665 1 Gd dxx
8 1.956496 1 Gd s 105 1.916939 1 Gd gxxyy
Vector 49 Occ=0.000000D+00 E= 5.399786D-02
MO Center= 1.5D+00, 4.9D-07, 8.6D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.458149 2 Br pz 31 -0.837049 1 Gd pz
140 0.827397 2 Br py 138 -0.706693 2 Br pz
132 -0.685542 2 Br pz 30 -0.474966 1 Gd py
137 -0.400998 2 Br py 131 -0.388997 2 Br py
129 -0.318950 2 Br pz 183 0.316136 2 Br fyyz
Vector 50 Occ=0.000000D+00 E= 5.399786D-02
MO Center= 1.5D+00, 2.4D-07, -1.4D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.458149 2 Br py 30 -0.837049 1 Gd py
141 -0.827397 2 Br pz 137 -0.706693 2 Br py
131 -0.685542 2 Br py 31 0.474966 1 Gd pz
138 0.400998 2 Br pz 132 0.388997 2 Br pz
128 -0.318950 2 Br py 182 0.316586 2 Br fyyy
Vector 51 Occ=0.000000D+00 E= 8.177981D-02
MO Center= 7.8D-01, 7.2D-09, 7.5D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.175210 2 Br s 139 -2.010884 2 Br px
10 -1.739602 1 Gd s 9 1.454592 1 Gd s
26 -1.393752 1 Gd px 53 -0.938639 1 Gd dyy
55 -0.938639 1 Gd dzz 59 -0.830497 1 Gd dyy
61 -0.830497 1 Gd dzz 56 -0.756945 1 Gd dxx
Vector 52 Occ=0.000000D+00 E= 1.001580D-01
MO Center= -6.6D-01, -2.6D-08, -2.6D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 9.619317 2 Br s 9 -4.446289 1 Gd s
10 -3.148453 1 Gd s 29 -3.144785 1 Gd px
139 -1.903240 2 Br px 160 -1.349059 2 Br dxx
163 -1.135945 2 Br dyy 165 -1.135945 2 Br dzz
53 1.117999 1 Gd dyy 55 1.117999 1 Gd dzz
Vector 53 Occ=0.000000D+00 E= 1.430556D-01
MO Center= 1.6D+00, 1.3D-09, 1.3D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.651848 2 Br dyz 54 -0.797257 1 Gd dyz
106 0.319300 1 Gd gxxyz 113 0.291605 1 Gd gyyyz
115 0.291605 1 Gd gyzzz 152 0.212608 2 Br dyz
66 -0.179325 1 Gd fxyz 146 -0.175778 2 Br dyz
60 -0.139101 1 Gd dyz 36 0.111227 1 Gd dyz
Vector 54 Occ=0.000000D+00 E= 1.431766D-01
MO Center= 1.6D+00, 1.1D-09, 1.1D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.826194 2 Br dyy 165 -0.826194 2 Br dzz
53 -0.394798 1 Gd dyy 55 0.394798 1 Gd dzz
105 0.158132 1 Gd gxxyy 107 -0.158132 1 Gd gxxzz
112 0.144331 1 Gd gyyyy 116 -0.144331 1 Gd gzzzz
151 0.106325 2 Br dyy 153 -0.106325 2 Br dzz
Vector 55 Occ=0.000000D+00 E= 1.462375D-01
MO Center= -1.1D+00, -4.9D-08, -5.0D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.249245 1 Gd py 28 1.253090 1 Gd pz
30 -1.140214 1 Gd py 31 -1.143724 1 Gd pz
21 0.466767 1 Gd py 22 0.468204 1 Gd pz
140 0.449089 2 Br py 141 0.450471 2 Br pz
83 -0.419019 1 Gd fxxy 84 -0.420309 1 Gd fxxz
Vector 56 Occ=0.000000D+00 E= 1.462375D-01
MO Center= -1.1D+00, -7.3D-10, -4.6D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.253090 1 Gd py 28 -1.249245 1 Gd pz
30 -1.143724 1 Gd py 31 1.140214 1 Gd pz
21 0.468204 1 Gd py 22 -0.466767 1 Gd pz
140 0.450471 2 Br py 141 -0.449089 2 Br pz
83 -0.420309 1 Gd fxxy 84 0.419019 1 Gd fxxz
Vector 57 Occ=0.000000D+00 E= 1.836183D-01
MO Center= 7.2D-01, 1.9D-08, 1.9D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.193706 1 Gd s 50 -2.673844 1 Gd dxx
59 -2.440363 1 Gd dyy 61 -2.440363 1 Gd dzz
56 -2.378781 1 Gd dxx 53 -2.193039 1 Gd dyy
55 -2.193039 1 Gd dzz 122 1.795696 2 Br s
26 -1.429151 1 Gd px 8 1.354726 1 Gd s
Vector 58 Occ=0.000000D+00 E= 2.324106D-01
MO Center= 1.7D+00, -1.3D-07, -1.3D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.449498 2 Br dxy 162 1.455853 2 Br dxz
27 0.892490 1 Gd py 28 0.896404 1 Gd pz
138 0.810844 2 Br pz 131 0.804091 2 Br py
132 0.807616 2 Br pz 137 0.807304 2 Br py
51 0.695203 1 Gd dxy 52 0.698251 1 Gd dxz
Vector 59 Occ=0.000000D+00 E= 2.324106D-01
MO Center= 1.7D+00, -6.8D-10, -4.2D-10, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.455853 2 Br dxy 162 -1.449498 2 Br dxz
27 0.896404 1 Gd py 28 -0.892490 1 Gd pz
131 0.807616 2 Br py 137 0.810844 2 Br py
132 -0.804091 2 Br pz 138 -0.807304 2 Br pz
51 0.698251 1 Gd dxy 52 -0.695203 1 Gd dxz
Vector 60 Occ=0.000000D+00 E= 2.416153D-01
MO Center= -8.6D-01, 1.0D-07, 1.0D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 34.944021 1 Gd s 53 -10.163126 1 Gd dyy
55 -10.163126 1 Gd dzz 50 -9.623022 1 Gd dxx
59 -8.796525 1 Gd dyy 61 -8.796525 1 Gd dzz
56 -7.823873 1 Gd dxx 8 6.525238 1 Gd s
114 5.383049 1 Gd gyyzz 105 5.184582 1 Gd gxxyy
Vector 61 Occ=0.000000D+00 E= 2.599312D-01
MO Center= 1.4D+00, 2.6D-08, 2.6D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.156915 1 Gd s 56 -4.624263 1 Gd dxx
26 -4.238355 1 Gd px 123 3.937420 2 Br s
50 -3.535592 1 Gd dxx 53 -3.100788 1 Gd dyy
55 -3.100788 1 Gd dzz 59 -2.504681 1 Gd dyy
61 -2.504681 1 Gd dzz 8 2.183952 1 Gd s
Vector 62 Occ=0.000000D+00 E= 3.018073D-01
MO Center= 1.4D+00, -5.6D-07, -5.6D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 14.053345 2 Br s 163 -3.724631 2 Br dyy
165 -3.724631 2 Br dzz 10 -3.213639 1 Gd s
160 -3.033527 2 Br dxx 9 -2.483800 1 Gd s
29 -2.169808 1 Gd px 139 -2.017510 2 Br px
121 -1.563902 2 Br s 157 -1.521651 2 Br dyy
Vector 63 Occ=0.000000D+00 E= 3.039387D-01
MO Center= 1.3D+00, 4.6D-07, 5.8D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.290616 2 Br pz 137 2.633200 2 Br py
132 2.377230 2 Br pz 131 1.902295 2 Br py
178 -1.770066 2 Br fxxz 183 -1.670541 2 Br fyyz
185 -1.670880 2 Br fzzz 129 1.449849 2 Br pz
177 -1.416433 2 Br fxxy 182 -1.337063 2 Br fyyy
Vector 64 Occ=0.000000D+00 E= 3.039387D-01
MO Center= 1.3D+00, 6.2D-08, -5.2D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 3.290616 2 Br py 138 -2.633200 2 Br pz
131 2.377230 2 Br py 132 -1.902295 2 Br pz
177 -1.770066 2 Br fxxy 182 -1.670880 2 Br fyyy
184 -1.670541 2 Br fyzz 128 1.449849 2 Br py
178 1.416433 2 Br fxxz 183 1.336792 2 Br fyyz
Vector 65 Occ=0.000000D+00 E= 3.664391D-01
MO Center= -8.6D-01, 4.2D-09, 4.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.346316 1 Gd dyz 60 -2.085805 1 Gd dyz
113 -1.811258 1 Gd gyyyz 115 -1.811258 1 Gd gyzzz
106 -1.785293 1 Gd gxxyz 48 -0.550975 1 Gd dyz
36 -0.374267 1 Gd dyz 164 0.371368 2 Br dyz
158 0.155914 2 Br dyz 42 0.152397 1 Gd dyz
Vector 66 Occ=0.000000D+00 E= 3.685670D-01
MO Center= -8.6D-01, 4.3D-09, 4.3D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.176049 1 Gd dyy 55 -2.176049 1 Gd dzz
59 -1.043824 1 Gd dyy 61 1.043824 1 Gd dzz
112 -0.908464 1 Gd gyyyy 116 0.908464 1 Gd gzzzz
105 -0.895572 1 Gd gxxyy 107 0.895572 1 Gd gxxzz
47 -0.276569 1 Gd dyy 49 0.276569 1 Gd dzz
Vector 67 Occ=0.000000D+00 E= 4.010831D-01
MO Center= -1.0D+00, 3.8D-08, 3.8D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.494786 1 Gd dxy 52 2.483828 1 Gd dxz
57 -2.145762 1 Gd dxy 58 -2.136337 1 Gd dxz
103 -1.022238 1 Gd gxxxy 104 -1.017748 1 Gd gxxxz
137 0.991578 2 Br py 108 -0.985775 1 Gd gxyyy
138 0.987223 2 Br pz 109 -0.982042 1 Gd gxyyz
Vector 68 Occ=0.000000D+00 E= 4.010831D-01
MO Center= -1.0D+00, -2.6D-09, -2.3D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.483828 1 Gd dxy 52 -2.494786 1 Gd dxz
57 -2.136337 1 Gd dxy 58 2.145762 1 Gd dxz
103 -1.017748 1 Gd gxxxy 104 1.022238 1 Gd gxxxz
138 -0.991578 2 Br pz 109 0.986375 1 Gd gxyyz
137 0.987223 2 Br py 108 -0.981446 1 Gd gxyyy
Vector 69 Occ=0.000000D+00 E= 4.099166D-01
MO Center= -5.5D-01, -8.0D-09, -8.0D-09, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.173467 1 Gd s 50 -4.235896 1 Gd dxx
136 -3.205546 2 Br px 160 2.645300 2 Br dxx
59 -2.475651 1 Gd dyy 61 -2.475651 1 Gd dzz
123 -2.466976 2 Br s 53 -1.848355 1 Gd dyy
55 -1.848355 1 Gd dzz 8 1.675342 1 Gd s
Vector 70 Occ=0.000000D+00 E= 4.912070D-01
MO Center= -3.4D-01, -4.8D-08, -4.8D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.188222 2 Br px 26 11.685144 1 Gd px
56 9.522578 1 Gd dxx 122 -7.750679 2 Br s
160 -6.364329 2 Br dxx 53 4.490954 1 Gd dyy
55 4.490954 1 Gd dzz 50 3.608177 1 Gd dxx
179 -2.904780 2 Br fxyy 181 -2.904780 2 Br fxzz
Vector 71 Occ=0.000000D+00 E= 5.478672D-01
MO Center= 1.1D+00, 3.0D-08, 3.0D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.840445 2 Br dxy 162 1.834099 2 Br dxz
21 -1.445014 1 Gd py 22 -1.440032 1 Gd pz
155 -1.305101 2 Br dxy 156 -1.300601 2 Br dxz
93 1.146579 1 Gd fxxy 94 1.142626 1 Gd fxxz
57 1.093092 1 Gd dxy 58 1.089323 1 Gd dxz
Vector 72 Occ=0.000000D+00 E= 5.478672D-01
MO Center= 1.1D+00, 6.1D-10, 7.1D-10, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.834099 2 Br dxy 162 -1.840445 2 Br dxz
21 -1.440032 1 Gd py 22 1.445014 1 Gd pz
155 -1.300601 2 Br dxy 156 1.305101 2 Br dxz
93 1.142626 1 Gd fxxy 94 -1.146579 1 Gd fxxz
57 1.089323 1 Gd dxy 58 -1.093092 1 Gd dxz
Vector 73 Occ=0.000000D+00 E= 5.568623D-01
MO Center= 1.6D+00, -3.4D-10, -3.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.227724 2 Br dyz 164 -1.883053 2 Br dyz
180 -0.707724 2 Br fxyz 96 0.488905 1 Gd fxyz
60 0.356120 1 Gd dyz 146 -0.334613 2 Br dyz
106 0.143365 1 Gd gxxyz 152 0.133216 2 Br dyz
66 -0.128465 1 Gd fxyz 54 -0.119780 1 Gd dyz
Vector 74 Occ=0.000000D+00 E= 5.568710D-01
MO Center= 1.6D+00, -3.1D-10, -3.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.113691 2 Br dyy 159 -1.113691 2 Br dzz
163 -0.941256 2 Br dyy 165 0.941256 2 Br dzz
179 -0.354731 2 Br fxyy 181 0.354731 2 Br fxzz
95 0.245046 1 Gd fxyy 97 -0.245046 1 Gd fxzz
59 0.177840 1 Gd dyy 61 -0.177840 1 Gd dzz
Vector 75 Occ=0.000000D+00 E= 5.638000D-01
MO Center= 1.1D+00, 1.7D-09, 1.7D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.844480 1 Gd s 136 7.257961 2 Br px
26 5.695352 1 Gd px 123 -4.633662 2 Br s
160 -4.647435 2 Br dxx 8 -3.472780 1 Gd s
59 -2.990809 1 Gd dyy 61 -2.990809 1 Gd dzz
20 -2.449381 1 Gd px 53 2.164589 1 Gd dyy
Vector 76 Occ=0.000000D+00 E= 6.320798D-01
MO Center= 4.7D-01, -3.2D-10, -3.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -2.635116 2 Br fxyz 96 2.471210 1 Gd fxyz
66 -0.731996 1 Gd fxyz 158 -0.511976 2 Br dyz
86 -0.363029 1 Gd fxyz 170 0.333860 2 Br fxyz
164 0.263083 2 Br dyz 60 -0.250032 1 Gd dyz
76 -0.223883 1 Gd fxyz 54 0.162427 1 Gd dyz
Vector 77 Occ=0.000000D+00 E= 6.328439D-01
MO Center= 4.7D-01, -2.7D-10, -2.7D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -1.319364 2 Br fxyy 181 1.319364 2 Br fxzz
95 1.233207 1 Gd fxyy 97 -1.233207 1 Gd fxzz
65 -0.365476 1 Gd fxyy 67 0.365476 1 Gd fxzz
157 -0.256617 2 Br dyy 159 0.256617 2 Br dzz
85 -0.180572 1 Gd fxyy 87 0.180572 1 Gd fxzz
Vector 78 Occ=0.000000D+00 E= 6.569631D-01
MO Center= -8.8D-01, 2.0D-07, 2.0D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 21.850284 1 Gd s 56 -8.310899 1 Gd dxx
59 -7.325071 1 Gd dyy 61 -7.325071 1 Gd dzz
53 -2.920518 1 Gd dyy 55 -2.920518 1 Gd dzz
50 -2.813911 1 Gd dxx 10 -2.113265 1 Gd s
20 1.890631 1 Gd px 136 -1.863838 2 Br px
Vector 79 Occ=0.000000D+00 E= 6.632702D-01
MO Center= -4.0D-01, -2.1D-07, -2.1D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.803961 1 Gd py 22 3.789402 1 Gd pz
24 2.405039 1 Gd py 25 2.395834 1 Gd pz
83 -2.192876 1 Gd fxxy 84 -2.184484 1 Gd fxxz
88 -2.167818 1 Gd fyyy 89 -2.157445 1 Gd fyyz
90 -2.165733 1 Gd fyzz 91 -2.159521 1 Gd fzzz
Vector 80 Occ=0.000000D+00 E= 6.632702D-01
MO Center= -4.0D-01, 4.6D-10, -1.7D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.789402 1 Gd py 22 -3.803961 1 Gd pz
24 2.395834 1 Gd py 25 -2.405039 1 Gd pz
83 -2.184484 1 Gd fxxy 84 2.192876 1 Gd fxxz
88 -2.159521 1 Gd fyyy 89 2.165733 1 Gd fyyz
90 -2.157445 1 Gd fyzz 91 2.167818 1 Gd fzzz
Vector 81 Occ=0.000000D+00 E= 6.870266D-01
MO Center= 3.0D-01, 4.5D-10, 4.6D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.321150 1 Gd fyyz 183 1.301687 2 Br fyyz
100 -1.150070 1 Gd fyzz 184 -1.133127 2 Br fyzz
101 -0.457212 1 Gd fzzz 185 -0.437292 2 Br fzzz
98 0.398006 1 Gd fyyy 182 0.380665 2 Br fyyy
69 -0.348314 1 Gd fyyz 70 0.303210 1 Gd fyzz
Vector 82 Occ=0.000000D+00 E= 6.870266D-01
MO Center= 3.0D-01, 5.9D-10, 5.7D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.321150 1 Gd fyzz 184 1.301687 2 Br fyzz
99 1.150070 1 Gd fyyz 183 1.133127 2 Br fyyz
98 -0.457212 1 Gd fyyy 182 -0.437292 2 Br fyyy
101 -0.398006 1 Gd fzzz 185 -0.380665 2 Br fzzz
70 -0.348314 1 Gd fyzz 69 -0.303210 1 Gd fyyz
Vector 83 Occ=0.000000D+00 E= 7.363840D-01
MO Center= 1.9D-01, 2.8D-09, 2.8D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.262857 1 Gd s 20 4.905935 1 Gd px
95 -3.365975 1 Gd fxyy 97 -3.365975 1 Gd fxzz
23 3.277645 1 Gd px 26 3.191324 1 Gd px
82 -2.875721 1 Gd fxxx 85 -2.784826 1 Gd fxyy
87 -2.784826 1 Gd fxzz 130 -2.728991 2 Br px
Vector 84 Occ=0.000000D+00 E= 7.526100D-01
MO Center= 5.1D-01, 4.2D-10, 4.3D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.404929 2 Br fyyz 184 1.348846 2 Br fyzz
99 -1.225940 1 Gd fyyz 100 -1.177002 1 Gd fyzz
185 -0.463949 2 Br fzzz 182 -0.445429 2 Br fyyy
101 0.396656 1 Gd fzzz 98 0.380822 1 Gd fyyy
69 0.309216 1 Gd fyyz 70 0.296872 1 Gd fyzz
Vector 85 Occ=0.000000D+00 E= 7.526100D-01
MO Center= 5.1D-01, 3.5D-10, 3.4D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.404929 2 Br fyzz 183 1.348846 2 Br fyyz
100 1.225940 1 Gd fyzz 99 -1.177002 1 Gd fyyz
182 0.463949 2 Br fyyy 185 -0.445429 2 Br fzzz
98 -0.396656 1 Gd fyyy 101 0.380822 1 Gd fzzz
70 -0.309216 1 Gd fyzz 69 0.296872 1 Gd fyyz
Vector 86 Occ=0.000000D+00 E= 7.702784D-01
MO Center= 6.0D-01, 1.2D-08, 1.2D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.671127 2 Br fxxy 178 1.658513 2 Br fxxz
21 1.116028 1 Gd py 22 1.107604 1 Gd pz
131 -1.099842 2 Br py 132 -1.091540 2 Br pz
98 -0.946492 1 Gd fyyy 101 -0.939348 1 Gd fzzz
100 -0.925680 1 Gd fyzz 99 -0.918693 1 Gd fyyz
Vector 87 Occ=0.000000D+00 E= 7.702784D-01
MO Center= 6.0D-01, -2.2D-10, 4.1D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.671127 2 Br fxxz 177 1.658513 2 Br fxxy
22 -1.116028 1 Gd pz 21 1.107604 1 Gd py
132 1.099842 2 Br pz 131 -1.091540 2 Br py
101 0.946492 1 Gd fzzz 98 -0.939348 1 Gd fyyy
99 0.925680 1 Gd fyyz 100 -0.918693 1 Gd fyzz
Vector 88 Occ=0.000000D+00 E= 8.824059D-01
MO Center= 3.3D-01, 2.1D-10, 2.1D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.366995 2 Br fxyz 96 3.272414 1 Gd fxyz
66 -0.739354 1 Gd fxyz 164 -0.481053 2 Br dyz
60 0.474804 1 Gd dyz 106 -0.411462 1 Gd gxxyz
86 -0.304010 1 Gd fxyz 170 -0.283062 2 Br fxyz
54 -0.209411 1 Gd dyz 76 -0.199526 1 Gd fxyz
Vector 89 Occ=0.000000D+00 E= 8.830111D-01
MO Center= 3.3D-01, 2.2D-10, 2.2D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.681501 2 Br fxyy 181 -1.681501 2 Br fxzz
95 1.637448 1 Gd fxyy 97 -1.637448 1 Gd fxzz
65 -0.370122 1 Gd fxyy 67 0.370122 1 Gd fxzz
163 -0.240657 2 Br dyy 165 0.240657 2 Br dzz
59 0.237786 1 Gd dyy 61 -0.237786 1 Gd dzz
Vector 90 Occ=0.000000D+00 E= 9.223439D-01
MO Center= 1.7D+00, 2.4D-07, 2.4D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.350657 2 Br py 132 7.350016 2 Br pz
182 -3.965809 2 Br fyyy 183 -3.965945 2 Br fyyz
184 -3.966291 2 Br fyzz 185 -3.965463 2 Br fzzz
128 3.865087 2 Br py 129 3.864750 2 Br pz
137 3.600228 2 Br py 138 3.599914 2 Br pz
Vector 91 Occ=0.000000D+00 E= 9.223439D-01
MO Center= 1.7D+00, 1.2D-09, -9.5D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.350016 2 Br py 132 -7.350657 2 Br pz
182 -3.965463 2 Br fyyy 183 3.966291 2 Br fyyz
184 -3.965945 2 Br fyzz 185 3.965809 2 Br fzzz
128 3.864750 2 Br py 129 -3.865087 2 Br pz
137 3.599914 2 Br py 138 -3.600228 2 Br pz
Vector 92 Occ=0.000000D+00 E= 9.278819D-01
MO Center= 1.9D+00, -2.5D-07, -2.5D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.179930 2 Br s 123 10.307254 2 Br s
130 -5.808709 2 Br px 163 -4.479891 2 Br dyy
165 -4.479891 2 Br dzz 121 -4.329166 2 Br s
154 -4.127009 2 Br dxx 160 -3.623316 2 Br dxx
176 3.524236 2 Br fxxx 179 3.132224 2 Br fxyy
Vector 93 Occ=0.000000D+00 E= 1.005968D+00
MO Center= 2.1D-01, 3.0D-09, 2.9D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.778034 2 Br s 136 -5.319755 2 Br px
130 -5.023420 2 Br px 26 -4.348596 1 Gd px
56 -3.862729 1 Gd dxx 176 3.119983 2 Br fxxx
127 -2.585458 2 Br px 179 1.982259 2 Br fxyy
181 1.982259 2 Br fxzz 95 1.798401 1 Gd fxyy
Vector 94 Occ=0.000000D+00 E= 1.069650D+00
MO Center= 1.2D+00, 2.1D-09, 2.2D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.695649 2 Br px 160 -7.325805 2 Br dxx
26 6.876398 1 Gd px 179 -6.327223 2 Br fxyy
181 -6.327223 2 Br fxzz 130 5.810124 2 Br px
56 4.665957 1 Gd dxx 50 4.168802 1 Gd dxx
53 4.119408 1 Gd dyy 55 4.119408 1 Gd dzz
Vector 95 Occ=0.000000D+00 E= 1.096727D+00
MO Center= 1.7D-01, 9.0D-09, 8.9D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -2.453453 2 Br fxxy 178 -2.436561 2 Br fxxz
93 2.394393 1 Gd fxxy 94 2.377907 1 Gd fxxz
57 1.439468 1 Gd dxy 58 1.429557 1 Gd dxz
161 1.370967 2 Br dxy 162 1.361527 2 Br dxz
131 0.952519 2 Br py 132 0.945961 2 Br pz
Vector 96 Occ=0.000000D+00 E= 1.096727D+00
MO Center= 1.7D-01, 3.9D-12, 1.9D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.453453 2 Br fxxz 177 -2.436561 2 Br fxxy
94 -2.394393 1 Gd fxxz 93 2.377907 1 Gd fxxy
58 -1.439468 1 Gd dxz 57 1.429557 1 Gd dxy
162 -1.370967 2 Br dxz 161 1.361527 2 Br dxy
132 -0.952519 2 Br pz 131 0.945961 2 Br py
Vector 97 Occ=0.000000D+00 E= 1.248198D+00
MO Center= 3.2D-01, 1.0D-08, 1.0D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -6.941681 2 Br px 8 6.692674 1 Gd s
26 -5.463037 1 Gd px 53 -5.378745 1 Gd dyy
55 -5.378745 1 Gd dzz 56 -4.577756 1 Gd dxx
92 -4.451721 1 Gd fxxx 50 -4.303322 1 Gd dxx
123 4.137038 2 Br s 160 3.900404 2 Br dxx
Vector 98 Occ=0.000000D+00 E= 1.635433D+00
MO Center= -6.6D-02, 4.0D-08, 4.0D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.828894 1 Gd s 50 -6.702703 1 Gd dxx
9 -5.737573 1 Gd s 114 5.195596 1 Gd gyyzz
53 -4.635505 1 Gd dyy 55 -4.635505 1 Gd dzz
102 4.615021 1 Gd gxxxx 105 4.381421 1 Gd gxxyy
107 4.381421 1 Gd gxxzz 20 3.864619 1 Gd px
Vector 99 Occ=0.000000D+00 E= 1.686032D+00
MO Center= -8.2D-01, 8.1D-10, 8.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.458540 1 Gd gxyyz 110 4.345242 1 Gd gxyzz
111 -1.483055 1 Gd gxzzz 108 -1.445369 1 Gd gxyyy
173 -0.252638 2 Br fyyz 174 -0.246219 2 Br fyzz
175 0.089525 2 Br fzzz 172 0.087250 2 Br fyyy
183 0.052791 2 Br fyyz 184 0.051449 2 Br fyzz
Vector 100 Occ=0.000000D+00 E= 1.686032D+00
MO Center= -8.2D-01, 8.6D-10, 8.6D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -4.458540 1 Gd gxyzz 109 4.345242 1 Gd gxyyz
108 1.483055 1 Gd gxyyy 111 -1.445369 1 Gd gxzzz
174 0.252639 2 Br fyzz 173 -0.246219 2 Br fyyz
172 -0.089525 2 Br fyyy 175 0.087250 2 Br fzzz
184 -0.052791 2 Br fyzz 183 0.051449 2 Br fyyz
Vector 101 Occ=0.000000D+00 E= 1.687703D+00
MO Center= -8.6D-01, -1.5D-09, -1.5D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Gd gyyyz 115 -2.958040 1 Gd gyzzz
Vector 102 Occ=0.000000D+00 E= 1.687752D+00
MO Center= -8.6D-01, -1.4D-09, -1.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.397304 1 Gd gyyzz 112 -0.759331 1 Gd gyyyy
116 -0.759331 1 Gd gzzzz 7 0.065091 1 Gd s
8 -0.058580 1 Gd s 9 0.054261 1 Gd s
105 -0.049327 1 Gd gxxyy 107 -0.049327 1 Gd gxxzz
122 -0.045890 2 Br s 53 0.040275 1 Gd dyy
Vector 103 Occ=0.000000D+00 E= 1.715483D+00
MO Center= -5.1D-01, 2.6D-10, 2.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.331201 1 Gd gxxyz 113 -1.094916 1 Gd gyyyz
115 -1.094916 1 Gd gyzzz 152 -0.734040 2 Br dyz
158 0.606119 2 Br dyz 170 0.604055 2 Br fxyz
180 0.478365 2 Br fxyz 164 -0.343587 2 Br dyz
146 0.232105 2 Br dyz 96 0.182455 1 Gd fxyz
Vector 104 Occ=0.000000D+00 E= 1.715866D+00
MO Center= -5.1D-01, 1.9D-10, 1.9D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.165000 1 Gd gxxyy 107 -3.165000 1 Gd gxxzz
112 -0.547230 1 Gd gyyyy 116 0.547230 1 Gd gzzzz
151 -0.367888 2 Br dyy 153 0.367888 2 Br dzz
157 0.303900 2 Br dyy 159 -0.303900 2 Br dzz
169 0.302174 2 Br fxyy 171 -0.302174 2 Br fxzz
Vector 105 Occ=0.000000D+00 E= 1.724914D+00
MO Center= -4.6D-02, -1.2D-09, -1.2D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.881885 1 Gd gxxxy 104 2.856432 1 Gd gxxxz
131 2.485568 2 Br py 132 2.463616 2 Br pz
177 -2.177213 2 Br fxxy 178 -2.157984 2 Br fxxz
21 1.642597 1 Gd py 22 1.628089 1 Gd pz
24 1.617103 1 Gd py 25 1.602820 1 Gd pz
Vector 106 Occ=0.000000D+00 E= 1.724914D+00
MO Center= -4.6D-02, -1.2D-09, -1.3D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.881885 1 Gd gxxxz 103 2.856432 1 Gd gxxxy
132 -2.485568 2 Br pz 131 2.463616 2 Br py
178 2.177213 2 Br fxxz 177 -2.157984 2 Br fxxy
22 -1.642597 1 Gd pz 21 1.628089 1 Gd py
25 -1.617103 1 Gd pz 24 1.602820 1 Gd py
Vector 107 Occ=0.000000D+00 E= 1.739408D+00
MO Center= -6.9D-01, 4.8D-08, 4.8D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.466254 1 Gd s 9 -9.874379 1 Gd s
105 8.773421 1 Gd gxxyy 107 8.773421 1 Gd gxxzz
53 -7.805676 1 Gd dyy 55 -7.805676 1 Gd dzz
122 7.682066 2 Br s 114 7.451504 1 Gd gyyzz
50 -6.120166 1 Gd dxx 112 3.707906 1 Gd gyyyy
Vector 108 Occ=0.000000D+00 E= 1.839547D+00
MO Center= -3.9D-01, 2.1D-07, 2.1D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.789208 2 Br s 23 10.318956 1 Gd px
20 7.683854 1 Gd px 85 -5.950136 1 Gd fxyy
87 -5.950136 1 Gd fxzz 82 -5.844479 1 Gd fxxx
9 5.531522 1 Gd s 121 -5.273881 2 Br s
157 -5.264417 2 Br dyy 159 -5.264417 2 Br dzz
Vector 109 Occ=0.000000D+00 E= 1.890978D+00
MO Center= -5.8D-01, -2.4D-07, -2.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.019116 1 Gd py 25 9.016893 1 Gd pz
21 7.436787 1 Gd py 22 7.434954 1 Gd pz
83 -5.562771 1 Gd fxxy 84 -5.561400 1 Gd fxxz
88 -5.497334 1 Gd fyyy 89 -5.494565 1 Gd fyyz
90 -5.495920 1 Gd fyzz 91 -5.495979 1 Gd fzzz
Vector 110 Occ=0.000000D+00 E= 1.890978D+00
MO Center= -5.8D-01, 1.1D-09, 1.1D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.016893 1 Gd py 25 -9.019116 1 Gd pz
21 7.434954 1 Gd py 22 -7.436787 1 Gd pz
83 -5.561400 1 Gd fxxy 84 5.562771 1 Gd fxxz
88 -5.495979 1 Gd fyyy 89 5.495920 1 Gd fyyz
90 -5.494565 1 Gd fyzz 91 5.497334 1 Gd fzzz
Vector 111 Occ=0.000000D+00 E= 1.902094D+00
MO Center= 4.8D-01, -8.5D-09, -8.5D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.689196 1 Gd py 25 2.684092 1 Gd pz
21 2.044327 1 Gd py 22 2.040447 1 Gd pz
93 -1.775129 1 Gd fxxy 94 -1.771760 1 Gd fxxz
83 -1.579066 1 Gd fxxy 84 -1.576069 1 Gd fxxz
88 -1.551110 1 Gd fyyy 89 -1.547642 1 Gd fyyz
Vector 112 Occ=0.000000D+00 E= 1.902094D+00
MO Center= 4.8D-01, 8.5D-10, 7.8D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.684092 1 Gd py 25 -2.689196 1 Gd pz
21 2.040447 1 Gd py 22 -2.044327 1 Gd pz
93 -1.771760 1 Gd fxxy 94 1.775129 1 Gd fxxz
83 -1.576069 1 Gd fxxy 84 1.579066 1 Gd fxxz
88 -1.548166 1 Gd fyyy 89 1.550585 1 Gd fyyz
Vector 113 Occ=0.000000D+00 E= 1.903918D+00
MO Center= 1.4D+00, -8.8D-10, -8.7D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.553244 2 Br dyz 158 -2.504759 2 Br dyz
106 2.468286 1 Gd gxxyz 54 -1.311788 1 Gd dyz
164 0.977936 2 Br dyz 48 0.932051 1 Gd dyz
146 -0.746501 2 Br dyz 170 0.248953 2 Br fxyz
42 -0.220485 1 Gd dyz 36 -0.162032 1 Gd dyz
Vector 114 Occ=0.000000D+00 E= 1.904028D+00
MO Center= 1.4D+00, -4.1D-10, -4.1D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.276939 2 Br dyy 153 -1.276939 2 Br dzz
157 -1.252840 2 Br dyy 159 1.252840 2 Br dzz
105 1.236765 1 Gd gxxyy 107 -1.236765 1 Gd gxxzz
53 -0.655175 1 Gd dyy 55 0.655175 1 Gd dzz
163 0.489319 2 Br dyy 165 -0.489319 2 Br dzz
Vector 115 Occ=0.000000D+00 E= 1.937743D+00
MO Center= 1.7D+00, -7.9D-08, -7.9D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 69.460439 2 Br s 121 -22.279001 2 Br s
154 -21.731747 2 Br dxx 157 -20.432227 2 Br dyy
159 -20.432227 2 Br dzz 123 19.211918 2 Br s
160 -12.543838 2 Br dxx 163 -12.338032 2 Br dyy
165 -12.338032 2 Br dzz 151 -3.696110 2 Br dyy
Vector 116 Occ=0.000000D+00 E= 1.943127D+00
MO Center= 1.6D+00, -2.0D-10, -1.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.422523 2 Br fyyz 183 -2.287286 2 Br fyyz
175 -1.141397 2 Br fzzz 109 0.847662 1 Gd gxyyz
185 0.763399 2 Br fzzz 111 -0.279328 1 Gd gxzzz
174 -0.134073 2 Br fyzz 89 0.100252 1 Gd fyyz
184 0.089601 2 Br fyzz 69 -0.045645 1 Gd fyyz
Vector 117 Occ=0.000000D+00 E= 1.943127D+00
MO Center= 1.6D+00, -1.8D-10, -2.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.422523 2 Br fyzz 184 -2.287286 2 Br fyzz
172 -1.141397 2 Br fyyy 110 0.847662 1 Gd gxyzz
182 0.763399 2 Br fyyy 108 -0.279328 1 Gd gxyyy
173 0.134073 2 Br fyyz 90 0.100252 1 Gd fyzz
183 -0.089601 2 Br fyyz 70 -0.045645 1 Gd fyzz
Vector 118 Occ=0.000000D+00 E= 1.972237D+00
MO Center= 1.6D+00, -2.0D-10, -2.0D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.625340 2 Br fxyz 180 -4.147904 2 Br fxyz
106 -1.114685 1 Gd gxxyz 96 -0.435413 1 Gd fxyz
86 -0.368512 1 Gd fxyz 48 -0.365195 1 Gd dyz
60 -0.359048 1 Gd dyz 113 0.349081 1 Gd gyyyz
115 0.349081 1 Gd gyzzz 66 0.203443 1 Gd fxyz
Vector 119 Occ=0.000000D+00 E= 1.972428D+00
MO Center= 1.6D+00, -1.8D-10, -1.8D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.813251 2 Br fxyy 171 -2.813251 2 Br fxzz
179 -2.074935 2 Br fxyy 181 2.074935 2 Br fxzz
105 -0.560216 1 Gd gxxyy 107 0.560216 1 Gd gxxzz
95 -0.217932 1 Gd fxyy 97 0.217932 1 Gd fxzz
85 -0.184142 1 Gd fxyy 87 0.184142 1 Gd fxzz
Vector 120 Occ=0.000000D+00 E= 2.001409D+00
MO Center= -6.6D-01, -2.0D-09, -2.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.362063 1 Gd dyz 106 -1.587964 1 Gd gxxyz
113 -1.039454 1 Gd gyyyz 115 -1.039454 1 Gd gyzzz
170 0.835551 2 Br fxyz 60 0.756498 1 Gd dyz
158 0.731781 2 Br dyz 152 -0.686299 2 Br dyz
180 -0.681116 2 Br fxyz 36 -0.668614 1 Gd dyz
Vector 121 Occ=0.000000D+00 E= 2.001929D+00
MO Center= -6.6D-01, -1.9D-09, -1.9D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.182706 1 Gd dyy 49 -1.182706 1 Gd dzz
105 -0.788857 1 Gd gxxyy 107 0.788857 1 Gd gxxzz
112 -0.518215 1 Gd gyyyy 116 0.518215 1 Gd gzzzz
169 0.413374 2 Br fxyy 171 -0.413374 2 Br fxzz
59 0.379098 1 Gd dyy 61 -0.379098 1 Gd dzz
Vector 122 Occ=0.000000D+00 E= 2.072226D+00
MO Center= 3.8D-01, -1.9D-08, -2.0D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.744342 1 Gd px 23 7.654181 1 Gd px
130 6.785858 2 Br px 82 -5.657263 1 Gd fxxx
85 -4.823604 1 Gd fxyy 87 -4.823604 1 Gd fxzz
95 -4.134404 1 Gd fxyy 97 -4.134404 1 Gd fxzz
17 -3.908368 1 Gd px 127 3.910211 2 Br px
Vector 123 Occ=0.000000D+00 E= 2.079441D+00
MO Center= 1.2D+00, 1.4D-08, 1.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.712605 2 Br fxxy 168 2.694128 2 Br fxxz
108 1.928423 1 Gd gxyyy 110 1.926733 1 Gd gxyzz
109 1.913609 1 Gd gxyyz 111 1.915288 1 Gd gxzzz
177 -1.910581 2 Br fxxy 178 -1.897567 2 Br fxxz
51 -1.560899 1 Gd dxy 52 -1.550267 1 Gd dxz
Vector 124 Occ=0.000000D+00 E= 2.079441D+00
MO Center= 1.2D+00, -2.0D-10, 1.5D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -2.712605 2 Br fxxz 167 2.694128 2 Br fxxy
109 -1.926733 1 Gd gxyyz 111 -1.928423 1 Gd gxzzz
108 1.915288 1 Gd gxyyy 110 1.913609 1 Gd gxyzz
178 1.910581 2 Br fxxz 177 -1.897567 2 Br fxxy
52 1.560899 1 Gd dxz 51 -1.550267 1 Gd dxy
Vector 125 Occ=0.000000D+00 E= 2.181024D+00
MO Center= 4.1D-02, 4.0D-08, 4.0D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.853519 1 Gd gxxxy 104 3.825164 1 Gd gxxxz
51 -3.352216 1 Gd dxy 52 -3.327550 1 Gd dxz
108 2.302513 1 Gd gxyyy 110 2.301831 1 Gd gxyzz
109 2.284894 1 Gd gxyyz 111 2.285571 1 Gd gxzzz
24 -1.486769 1 Gd py 25 -1.475830 1 Gd pz
Vector 126 Occ=0.000000D+00 E= 2.181024D+00
MO Center= 4.1D-02, -8.1D-10, -1.8D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -3.853519 1 Gd gxxxz 103 3.825164 1 Gd gxxxy
52 3.352216 1 Gd dxz 51 -3.327550 1 Gd dxy
109 -2.301831 1 Gd gxyyz 111 -2.302513 1 Gd gxzzz
108 2.285571 1 Gd gxyyy 110 2.284893 1 Gd gxyzz
25 1.486769 1 Gd pz 24 -1.475830 1 Gd py
Vector 127 Occ=0.000000D+00 E= 2.227144D+00
MO Center= 1.2D+00, -2.6D-08, -2.7D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.859433 2 Br s 130 -10.137138 2 Br px
136 -8.991841 2 Br px 8 7.027504 1 Gd s
179 6.703451 2 Br fxyy 181 6.703451 2 Br fxzz
53 -6.102949 1 Gd dyy 55 -6.102949 1 Gd dzz
127 -5.785511 2 Br px 114 4.926940 1 Gd gyyzz
Vector 128 Occ=0.000000D+00 E= 2.263200D+00
MO Center= 1.7D+00, -1.5D-09, -1.7D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.664206 2 Br pz 131 17.667324 2 Br py
129 11.271470 2 Br pz 128 10.126862 2 Br py
135 -6.610702 2 Br pz 183 -6.375488 2 Br fyyz
185 -6.375519 2 Br fzzz 178 -6.313292 2 Br fxxz
134 -5.939391 2 Br py 182 -5.728091 2 Br fyyy
Vector 129 Occ=0.000000D+00 E= 2.263200D+00
MO Center= 1.7D+00, 5.3D-11, -8.2D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 19.664206 2 Br py 132 -17.667324 2 Br pz
128 11.271470 2 Br py 129 -10.126862 2 Br pz
134 -6.610702 2 Br py 182 -6.375519 2 Br fyyy
184 -6.375488 2 Br fyzz 177 -6.313292 2 Br fxxy
135 5.939391 2 Br pz 183 5.728063 2 Br fyyz
Vector 130 Occ=0.000000D+00 E= 2.463731D+00
MO Center= -8.6D-01, 5.5D-10, 5.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.261909 1 Gd fyyz 90 -2.210135 1 Gd fyzz
99 -1.182637 1 Gd fyyz 100 1.155567 1 Gd fyzz
91 -0.750085 1 Gd fzzz 69 -0.739164 1 Gd fyyz
88 0.732916 1 Gd fyyy 70 0.722244 1 Gd fyzz
79 -0.509939 1 Gd fyyz 80 0.498267 1 Gd fyzz
Vector 131 Occ=0.000000D+00 E= 2.463731D+00
MO Center= -8.6D-01, 5.8D-10, 5.8D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.261909 1 Gd fyzz 89 2.210135 1 Gd fyyz
100 -1.182637 1 Gd fyzz 99 -1.155567 1 Gd fyyz
88 -0.750085 1 Gd fyyy 70 -0.739164 1 Gd fyzz
91 -0.732916 1 Gd fzzz 69 -0.722244 1 Gd fyyz
80 -0.509939 1 Gd fyzz 79 -0.498267 1 Gd fyyz
Vector 132 Occ=0.000000D+00 E= 2.510980D+00
MO Center= -8.4D-01, 3.1D-10, 3.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.208486 1 Gd fxyz 96 -3.043018 1 Gd fxyz
66 -1.668224 1 Gd fxyz 76 -1.145699 1 Gd fxyz
180 -1.137092 2 Br fxyz 170 0.749792 2 Br fxyz
106 -0.339513 1 Gd gxxyz 113 0.310781 1 Gd gyyyz
115 0.310781 1 Gd gyzzz 54 -0.292821 1 Gd dyz
Vector 133 Occ=0.000000D+00 E= 2.511394D+00
MO Center= -8.4D-01, 2.9D-10, 2.9D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.604227 1 Gd fxyy 87 -2.604227 1 Gd fxzz
95 -1.522080 1 Gd fxyy 97 1.522080 1 Gd fxzz
65 -0.834053 1 Gd fxyy 67 0.834053 1 Gd fxzz
75 -0.572693 1 Gd fxyy 77 0.572693 1 Gd fxzz
179 -0.568417 2 Br fxyy 181 0.568417 2 Br fxzz
Vector 134 Occ=0.000000D+00 E= 2.524331D+00
MO Center= 8.7D-01, 2.7D-08, 2.7D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.592354 2 Br s 130 17.318639 2 Br px
121 -12.278280 2 Br s 157 -11.659089 2 Br dyy
159 -11.659089 2 Br dzz 127 9.929365 2 Br px
123 9.228104 2 Br s 154 -9.223389 2 Br dxx
176 -7.731135 2 Br fxxx 160 -7.385205 2 Br dxx
Vector 135 Occ=0.000000D+00 E= 2.666967D+00
MO Center= -8.6D-01, -2.1D-07, -2.1D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.839495 1 Gd dxy 52 2.824187 1 Gd dxz
103 -2.498363 1 Gd gxxxy 104 -2.484894 1 Gd gxxxz
93 -2.291244 1 Gd fxxy 94 -2.278892 1 Gd fxxz
83 2.243904 1 Gd fxxy 84 2.231807 1 Gd fxxz
108 -1.449775 1 Gd gxyyy 110 -1.449762 1 Gd gxyzz
Vector 136 Occ=0.000000D+00 E= 2.666967D+00
MO Center= -8.6D-01, 2.3D-09, -2.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.839495 1 Gd dxz 51 2.824187 1 Gd dxy
104 2.498363 1 Gd gxxxz 103 -2.484894 1 Gd gxxxy
94 2.291244 1 Gd fxxz 93 -2.278892 1 Gd fxxy
84 -2.243904 1 Gd fxxz 83 2.231807 1 Gd fxxy
109 1.449762 1 Gd gxyyz 111 1.449775 1 Gd gxzzz
Vector 137 Occ=0.000000D+00 E= 2.673531D+00
MO Center= -1.5D-01, 2.0D-07, 2.0D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.975675 2 Br px 122 9.283172 2 Br s
127 5.778198 2 Br px 114 -4.191891 1 Gd gyyzz
154 -4.109881 2 Br dxx 53 3.763959 1 Gd dyy
55 3.763959 1 Gd dzz 133 -3.509539 2 Br px
179 -3.210739 2 Br fxyy 181 -3.210739 2 Br fxzz
Vector 138 Occ=0.000000D+00 E= 2.895798D+00
MO Center= -1.7D-01, 4.0D-09, 4.2D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.842834 2 Br px 122 10.512450 2 Br s
127 9.557396 2 Br px 53 7.109410 1 Gd dyy
55 7.109410 1 Gd dzz 114 -7.006931 1 Gd gyyzz
136 6.731668 2 Br px 8 -5.578660 1 Gd s
133 -5.497488 2 Br px 169 -5.470283 2 Br fxyy
Vector 139 Occ=0.000000D+00 E= 3.790199D+00
MO Center= -8.3D-01, -1.9D-08, -1.9D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 18.420802 1 Gd gyyzz 105 16.598770 1 Gd gxxyy
107 16.598770 1 Gd gxxzz 53 -12.819336 1 Gd dyy
55 -12.819336 1 Gd dzz 50 -10.032612 1 Gd dxx
112 9.210280 1 Gd gyyyy 116 9.210280 1 Gd gzzzz
6 8.166281 1 Gd s 102 7.438543 1 Gd gxxxx
Vector 140 Occ=0.000000D+00 E= 4.039933D+00
MO Center= -8.8D-01, 2.1D-10, 2.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 62.506028 1 Gd dyz 106 -39.209299 1 Gd gxxyz
113 -39.262215 1 Gd gyyyz 115 -39.262215 1 Gd gyzzz
48 -16.897266 1 Gd dyz 42 3.273389 1 Gd dyz
60 -2.458626 1 Gd dyz 164 0.324010 2 Br dyz
158 -0.270915 2 Br dyz 36 -0.263638 1 Gd dyz
Vector 141 Occ=0.000000D+00 E= 4.041863D+00
MO Center= -8.8D-01, 1.7D-10, 1.7D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 31.251974 1 Gd dyy 55 -31.251974 1 Gd dzz
105 -19.604135 1 Gd gxxyy 107 19.604135 1 Gd gxxzz
112 -19.630589 1 Gd gyyyy 116 19.630589 1 Gd gzzzz
47 -8.448111 1 Gd dyy 49 8.448111 1 Gd dzz
41 1.636368 1 Gd dyy 43 -1.636368 1 Gd dzz
Vector 142 Occ=0.000000D+00 E= 4.339852D+00
MO Center= 1.1D+00, -1.1D-08, -1.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.195921 2 Br px 20 18.338168 1 Gd px
127 10.292942 2 Br px 85 -9.587541 1 Gd fxyy
87 -9.587541 1 Gd fxzz 82 -9.276564 1 Gd fxxx
166 -6.937885 2 Br fxxx 169 -6.963453 2 Br fxyy
171 -6.963453 2 Br fxzz 17 -6.253083 1 Gd px
Vector 143 Occ=0.000000D+00 E= 4.356701D+00
MO Center= 1.5D+00, -6.6D-09, -6.7D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.470079 2 Br pz 131 26.195687 2 Br py
129 14.152352 2 Br pz 128 14.005647 2 Br py
52 -11.708719 1 Gd dxz 51 -11.587345 1 Gd dxy
168 -9.634048 2 Br fxxz 167 -9.534180 2 Br fxxy
173 -9.553500 2 Br fyyz 175 -9.553480 2 Br fzzz
Vector 144 Occ=0.000000D+00 E= 4.356701D+00
MO Center= 1.5D+00, -3.6D-11, -7.0D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 26.470079 2 Br py 132 -26.195687 2 Br pz
128 14.152352 2 Br py 129 -14.005647 2 Br pz
51 -11.708719 1 Gd dxy 52 11.587345 1 Gd dxz
167 -9.634048 2 Br fxxy 168 9.534180 2 Br fxxz
172 -9.553480 2 Br fyyy 174 -9.553500 2 Br fyzz
Vector 145 Occ=0.000000D+00 E= 4.491676D+00
MO Center= -1.2D+00, 6.4D-08, 6.6D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.606692 1 Gd pz 21 30.745360 1 Gd py
52 20.402174 1 Gd dxz 51 19.846183 1 Gd dxy
84 -16.083561 1 Gd fxxz 89 -16.010680 1 Gd fyyz
91 -16.010641 1 Gd fzzz 83 -15.645259 1 Gd fxxy
88 -15.574326 1 Gd fyyy 90 -15.574364 1 Gd fyzz
Vector 146 Occ=0.000000D+00 E= 4.491676D+00
MO Center= -1.2D+00, 9.7D-10, -7.9D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.606692 1 Gd py 22 -30.745360 1 Gd pz
51 20.402174 1 Gd dxy 52 -19.846183 1 Gd dxz
83 -16.083561 1 Gd fxxy 88 -16.010641 1 Gd fyyy
90 -16.010680 1 Gd fyzz 84 15.645259 1 Gd fxxz
89 15.574364 1 Gd fyyz 91 15.574326 1 Gd fzzz
Vector 147 Occ=0.000000D+00 E= 4.549006D+00
MO Center= -2.4D-01, -6.3D-09, -6.2D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 39.667991 1 Gd px 82 -20.242432 1 Gd fxxx
85 -20.111852 1 Gd fxyy 87 -20.111852 1 Gd fxzz
130 16.973317 2 Br px 17 -13.239960 1 Gd px
127 9.224593 2 Br px 50 8.316563 1 Gd dxx
122 8.258343 2 Br s 23 6.503946 1 Gd px
Vector 148 Occ=0.000000D+00 E= 4.611985D+00
MO Center= -3.0D-01, 1.1D-09, -1.6D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -40.356153 1 Gd dxz 51 39.317940 1 Gd dxy
109 25.348099 1 Gd gxyyz 111 25.347997 1 Gd gxzzz
104 24.821920 1 Gd gxxxz 108 -24.695889 1 Gd gxyyy
110 -24.695988 1 Gd gxyzz 103 -24.183345 1 Gd gxxxy
22 15.841507 1 Gd pz 21 -15.433965 1 Gd py
Vector 149 Occ=0.000000D+00 E= 4.611985D+00
MO Center= -3.0D-01, -1.0D-07, -9.9D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.356153 1 Gd dxy 52 39.317941 1 Gd dxz
108 -25.347997 1 Gd gxyyy 110 -25.348099 1 Gd gxyzz
103 -24.821920 1 Gd gxxxy 109 -24.695988 1 Gd gxyyz
111 -24.695889 1 Gd gxzzz 104 -24.183346 1 Gd gxxxz
21 -15.841507 1 Gd py 22 -15.433964 1 Gd pz
Vector 150 Occ=0.000000D+00 E= 4.671726D+00
MO Center= 1.3D+00, 6.2D-08, 6.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 40.517923 2 Br px 20 -22.897360 1 Gd px
127 21.859979 2 Br px 166 -14.228059 2 Br fxxx
169 -14.105106 2 Br fxyy 171 -14.105106 2 Br fxzz
82 11.690115 1 Gd fxxx 85 11.652354 1 Gd fxyy
87 11.652354 1 Gd fxzz 179 -11.515400 2 Br fxyy
Vector 151 Occ=0.000000D+00 E= 5.484346D+00
MO Center= -6.0D-01, 2.6D-09, 2.6D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 37.865185 1 Gd dxx 102 -21.729518 1 Gd gxxxx
114 16.888418 1 Gd gyyzz 105 -14.099607 1 Gd gxxyy
107 -14.099607 1 Gd gxxzz 53 -11.910984 1 Gd dyy
55 -11.910984 1 Gd dzz 112 8.444227 1 Gd gyyyy
116 8.444227 1 Gd gzzzz 20 -8.320700 1 Gd px
Vector 152 Occ=0.000000D+00 E= 6.629729D+00
MO Center= -8.6D-01, 1.5D-09, 1.5D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.318234 1 Gd s 105 -6.685654 1 Gd gxxyy
107 -6.685654 1 Gd gxxzz 114 -6.006679 1 Gd gyyzz
6 -4.976249 1 Gd s 50 4.410857 1 Gd dxx
102 -3.654326 1 Gd gxxxx 53 3.317776 1 Gd dyy
55 3.317776 1 Gd dzz 44 -3.261596 1 Gd dxx
Vector 153 Occ=0.000000D+00 E= 7.391153D+00
MO Center= -8.6D-01, -7.8D-10, -7.8D-10, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.713822 1 Gd fyzz 79 2.617865 1 Gd fyyz
90 -1.856858 1 Gd fyzz 89 -1.791202 1 Gd fyyz
70 -1.516599 1 Gd fyzz 69 -1.462974 1 Gd fyyz
78 -0.904433 1 Gd fyyy 81 -0.872453 1 Gd fzzz
88 0.618063 1 Gd fyyy 91 0.596209 1 Gd fzzz
Vector 154 Occ=0.000000D+00 E= 7.391153D+00
MO Center= -8.6D-01, -7.0D-10, -7.0D-10, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.713822 1 Gd fyyz 80 -2.617865 1 Gd fyzz
89 -1.856858 1 Gd fyyz 90 1.791202 1 Gd fyzz
69 -1.516599 1 Gd fyyz 70 1.462974 1 Gd fyzz
81 -0.904433 1 Gd fzzz 78 0.872453 1 Gd fyyy
91 0.618063 1 Gd fzzz 88 -0.596209 1 Gd fyyy
Vector 155 Occ=0.000000D+00 E= 7.418546D+00
MO Center= -8.6D-01, -4.1D-10, -4.1D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.181859 1 Gd fxyz 86 -4.292487 1 Gd fxyz
66 -3.437964 1 Gd fxyz 96 1.481306 1 Gd fxyz
180 0.316676 2 Br fxyz 170 -0.138376 2 Br fxyz
106 0.109270 1 Gd gxxyz 164 -0.077614 2 Br dyz
42 0.070720 1 Gd dyz 60 0.048734 1 Gd dyz
Vector 156 Occ=0.000000D+00 E= 7.418660D+00
MO Center= -8.6D-01, -4.6D-10, -4.6D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.090952 1 Gd fxyy 77 -3.090952 1 Gd fxzz
85 -2.146356 1 Gd fxyy 87 2.146356 1 Gd fxzz
65 -1.718959 1 Gd fxyy 67 1.718959 1 Gd fxzz
95 0.740776 1 Gd fxyy 97 -0.740776 1 Gd fxzz
179 0.158341 2 Br fxyy 181 -0.158341 2 Br fxzz
Vector 157 Occ=0.000000D+00 E= 7.510173D+00
MO Center= -9.1D-01, 2.2D-09, 2.2D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.792710 1 Gd fxxy 74 2.786850 1 Gd fxxz
83 -2.040093 1 Gd fxxy 84 -2.035812 1 Gd fxxz
63 -1.529737 1 Gd fxxy 64 -1.526527 1 Gd fxxz
93 1.012519 1 Gd fxxy 94 1.010394 1 Gd fxxz
78 -0.705239 1 Gd fyyy 79 -0.702905 1 Gd fyyz
Vector 158 Occ=0.000000D+00 E= 7.510173D+00
MO Center= -9.1D-01, 4.1D-12, -7.1D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.786850 1 Gd fxxy 74 -2.792710 1 Gd fxxz
83 -2.035812 1 Gd fxxy 84 2.040093 1 Gd fxxz
63 -1.526527 1 Gd fxxy 64 1.529737 1 Gd fxxz
93 1.010394 1 Gd fxxy 94 -1.012519 1 Gd fxxz
78 -0.703759 1 Gd fyyy 79 0.704383 1 Gd fyyz
Vector 159 Occ=0.000000D+00 E= 7.580260D+00
MO Center= -9.3D-01, -1.7D-09, -1.7D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.485471 2 Br s 75 2.448601 1 Gd fxyy
77 2.448601 1 Gd fxzz 85 -2.033754 1 Gd fxyy
87 -2.033754 1 Gd fxzz 72 -1.614561 1 Gd fxxx
26 -1.459089 1 Gd px 65 -1.313821 1 Gd fxyy
67 -1.313821 1 Gd fxzz 136 -1.280040 2 Br px
Vector 160 Occ=0.000000D+00 E= 7.916274D+00
MO Center= -8.7D-01, 8.4D-10, 8.4D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 14.987607 1 Gd dyz 106 -8.612382 1 Gd gxxyz
113 -8.617205 1 Gd gyyyz 115 -8.617205 1 Gd gyzzz
48 -7.356127 1 Gd dyz 42 5.563840 1 Gd dyz
36 -2.526121 1 Gd dyz 60 -0.915596 1 Gd dyz
164 0.137647 2 Br dyz 76 -0.102837 1 Gd fxyz
Vector 161 Occ=0.000000D+00 E= 7.916508D+00
MO Center= -8.7D-01, 7.5D-10, 7.5D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.497110 1 Gd dyy 55 -7.497110 1 Gd dzz
105 -4.308249 1 Gd gxxyy 107 4.308249 1 Gd gxxzz
112 -4.310642 1 Gd gyyyy 116 4.310642 1 Gd gzzzz
47 -3.678991 1 Gd dyy 49 3.678991 1 Gd dzz
41 2.782102 1 Gd dyy 43 -2.782102 1 Gd dzz
Vector 162 Occ=0.000000D+00 E= 8.243429D+00
MO Center= -8.1D-01, 1.3D-07, 1.3D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.970181 1 Gd dxy 52 17.971287 1 Gd dxz
108 -10.713052 1 Gd gxyyy 109 -10.713786 1 Gd gxyyz
110 -10.713126 1 Gd gxyzz 111 -10.713712 1 Gd gxzzz
103 -10.376353 1 Gd gxxxy 104 -10.376993 1 Gd gxxxz
45 -7.297893 1 Gd dxy 46 -7.298342 1 Gd dxz
Vector 163 Occ=0.000000D+00 E= 8.243429D+00
MO Center= -8.1D-01, 3.3D-10, 3.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.971287 1 Gd dxy 52 -17.970181 1 Gd dxz
108 -10.713712 1 Gd gxyyy 109 10.713126 1 Gd gxyyz
110 -10.713786 1 Gd gxyzz 111 10.713052 1 Gd gxzzz
103 -10.376993 1 Gd gxxxy 104 10.376353 1 Gd gxxxz
45 -7.298342 1 Gd dxy 46 7.297893 1 Gd dxz
Vector 164 Occ=0.000000D+00 E= 8.263943D+00
MO Center= -8.7D-01, -8.0D-08, -8.0D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.123142 1 Gd s 8 -23.112026 1 Gd s
114 16.262246 1 Gd gyyzz 105 15.203727 1 Gd gxxyy
107 15.203727 1 Gd gxxzz 47 9.918616 1 Gd dyy
49 9.918616 1 Gd dzz 44 9.124392 1 Gd dxx
53 -8.561833 1 Gd dyy 55 -8.561833 1 Gd dzz
Vector 165 Occ=0.000000D+00 E= 9.374597D+00
MO Center= 1.2D+00, 2.4D-08, 2.4D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 41.852379 2 Br s 122 36.050647 2 Br s
119 32.528910 2 Br s 121 -18.187189 2 Br s
157 -16.168187 2 Br dyy 159 -16.168187 2 Br dzz
154 -15.547021 2 Br dxx 148 -11.916303 2 Br dxx
151 -11.897948 2 Br dyy 153 -11.897948 2 Br dzz
Vector 166 Occ=0.000000D+00 E= 9.893425D+00
MO Center= -9.4D-01, -1.2D-07, -1.2D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 147.978742 1 Gd px 82 -59.474072 1 Gd fxxx
85 -59.295357 1 Gd fxyy 87 -59.295357 1 Gd fxzz
17 -52.838008 1 Gd px 23 -17.963413 1 Gd px
50 7.540183 1 Gd dxx 120 7.511476 2 Br s
119 5.890620 2 Br s 75 -5.202868 1 Gd fxyy
Vector 167 Occ=0.000000D+00 E= 9.905231D+00
MO Center= -8.6D-01, 2.9D-08, 3.5D-08, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 118.975462 1 Gd pz 21 98.820965 1 Gd py
84 -47.936900 1 Gd fxxz 89 -47.966803 1 Gd fyyz
91 -47.966810 1 Gd fzzz 19 -42.593074 1 Gd pz
83 -39.816367 1 Gd fxxy 88 -39.841211 1 Gd fyyy
90 -39.841205 1 Gd fyzz 18 -35.377788 1 Gd py
Vector 168 Occ=0.000000D+00 E= 9.905231D+00
MO Center= -8.6D-01, 3.2D-09, -2.4D-09, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 118.975462 1 Gd py 22 -98.820965 1 Gd pz
83 -47.936900 1 Gd fxxy 88 -47.966810 1 Gd fyyy
90 -47.966803 1 Gd fyzz 18 -42.593074 1 Gd py
84 39.816367 1 Gd fxxz 89 39.841205 1 Gd fyyz
91 39.841211 1 Gd fzzz 19 35.377788 1 Gd pz
Vector 169 Occ=0.000000D+00 E= 1.047744D+01
MO Center= -1.9D-01, 2.7D-08, 2.7D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 48.656288 1 Gd px 50 -36.452941 1 Gd dxx
85 -21.736403 1 Gd fxyy 87 -21.736403 1 Gd fxzz
120 -21.540809 2 Br s 82 -20.777804 1 Gd fxxx
102 19.886868 1 Gd gxxxx 17 -18.412461 1 Gd px
119 -17.080922 2 Br s 105 15.501231 1 Gd gxxyy
Vector 170 Occ=0.000000D+00 E= 1.800652D+01
MO Center= -8.8D-01, 5.1D-08, 5.1D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 70.856790 1 Gd s 5 -26.897181 1 Gd s
8 -21.208852 1 Gd s 38 -13.307395 1 Gd dxx
41 -13.029859 1 Gd dyy 43 -13.029859 1 Gd dzz
105 12.562072 1 Gd gxxyy 107 12.562072 1 Gd gxxzz
44 10.992794 1 Gd dxx 114 11.024539 1 Gd gyyzz
Vector 171 Occ=0.000000D+00 E= 1.947504D+01
MO Center= -8.6D-01, -5.1D-08, -5.4D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 59.541989 1 Gd pz 21 56.493134 1 Gd py
84 -25.842776 1 Gd fxxz 89 -25.854681 1 Gd fyyz
91 -25.854679 1 Gd fzzz 83 -24.519493 1 Gd fxxy
88 -24.530787 1 Gd fyyy 90 -24.530789 1 Gd fyzz
74 -12.627775 1 Gd fxxz 79 -12.621645 1 Gd fyyz
Vector 172 Occ=0.000000D+00 E= 1.947504D+01
MO Center= -8.6D-01, -1.4D-09, 1.3D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 59.541989 1 Gd py 22 -56.493134 1 Gd pz
83 -25.842776 1 Gd fxxy 88 -25.854679 1 Gd fyyy
90 -25.854681 1 Gd fyzz 84 24.519493 1 Gd fxxz
89 24.530789 1 Gd fyyz 91 24.530787 1 Gd fzzz
73 -12.627775 1 Gd fxxy 78 -12.621647 1 Gd fyyy
Vector 173 Occ=0.000000D+00 E= 1.951716D+01
MO Center= -8.5D-01, -8.5D-10, -8.5D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 83.774312 1 Gd px 82 -36.441570 1 Gd fxxx
85 -36.494174 1 Gd fxyy 87 -36.494174 1 Gd fxzz
72 -17.468237 1 Gd fxxx 75 -17.439943 1 Gd fxyy
77 -17.439943 1 Gd fxzz 14 7.044487 1 Gd px
23 -5.990035 1 Gd px 50 -2.159442 1 Gd dxx
Vector 174 Occ=0.000000D+00 E= 4.778025D+01
MO Center= -8.7D-01, -7.9D-09, -7.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 139.167088 1 Gd s 32 -35.760399 1 Gd dxx
35 -35.794817 1 Gd dyy 37 -35.794817 1 Gd dzz
4 -33.745469 1 Gd s 3 20.620213 1 Gd s
38 -19.852788 1 Gd dxx 41 -19.704479 1 Gd dyy
43 -19.704479 1 Gd dzz 8 -17.973834 1 Gd s
Vector 175 Occ=0.000000D+00 E= 5.378676D+01
MO Center= -8.6D-01, -7.9D-10, 1.2D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.573161 1 Gd pz 18 -23.326032 1 Gd py
74 -14.024460 1 Gd fxxz 79 -14.019398 1 Gd fyyz
81 -14.019399 1 Gd fzzz 22 -13.408305 1 Gd pz
73 9.462109 1 Gd fxxy 78 9.458694 1 Gd fyyy
80 9.458694 1 Gd fyzz 21 9.046398 1 Gd py
Vector 176 Occ=0.000000D+00 E= 5.378676D+01
MO Center= -8.6D-01, 6.0D-09, 4.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 34.573161 1 Gd py 19 23.326032 1 Gd pz
73 -14.024460 1 Gd fxxy 78 -14.019399 1 Gd fyyy
80 -14.019398 1 Gd fyzz 21 -13.408305 1 Gd py
74 -9.462109 1 Gd fxxz 79 -9.458694 1 Gd fyyz
81 -9.458694 1 Gd fzzz 22 -9.046398 1 Gd pz
Vector 177 Occ=0.000000D+00 E= 5.389693D+01
MO Center= -8.6D-01, 6.0D-11, 6.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 41.288722 1 Gd px 72 -17.032617 1 Gd fxxx
75 -17.016602 1 Gd fxyy 77 -17.016602 1 Gd fxzz
20 -14.758397 1 Gd px 23 10.264817 1 Gd px
62 -6.666898 1 Gd fxxx 65 -6.671141 1 Gd fxyy
67 -6.671141 1 Gd fxzz 92 -3.740776 1 Gd fxxx
Vector 178 Occ=0.000000D+00 E= 7.771753D+01
MO Center= 1.7D+00, -6.0D-12, -6.0D-12, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 26.792077 2 Br s 142 -15.988044 2 Br dxx
145 -15.985230 2 Br dyy 147 -15.985230 2 Br dzz
118 15.377726 2 Br s 121 13.327958 2 Br s
120 5.488462 2 Br s 148 -4.080282 2 Br dxx
151 -4.098137 2 Br dyy 153 -4.098137 2 Br dzz
Vector 179 Occ=0.000000D+00 E= 1.093548D+02
MO Center= -8.6D-01, -3.3D-10, -3.3D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 119.589494 1 Gd s 4 -49.844088 1 Gd s
32 -38.140583 1 Gd dxx 35 -38.159611 1 Gd dyy
37 -38.159611 1 Gd dzz 3 37.559158 1 Gd s
2 -18.596477 1 Gd s 5 15.712775 1 Gd s
38 -15.438834 1 Gd dxx 41 -15.354592 1 Gd dyy
Vector 180 Occ=0.000000D+00 E= 1.296231D+02
MO Center= -8.6D-01, -4.4D-13, 4.4D-13, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 37.823507 1 Gd py 22 -37.360926 1 Gd pz
18 -28.551463 1 Gd py 19 28.202279 1 Gd pz
15 19.231384 1 Gd py 16 -18.996185 1 Gd pz
63 15.745850 1 Gd fxxy 68 15.746176 1 Gd fyyy
70 15.746176 1 Gd fyzz 64 -15.553279 1 Gd fxxz
Vector 181 Occ=0.000000D+00 E= 1.296231D+02
MO Center= -8.6D-01, -8.3D-11, -8.4D-11, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 37.823507 1 Gd pz 21 37.360926 1 Gd py
19 -28.551463 1 Gd pz 18 -28.202279 1 Gd py
16 19.231384 1 Gd pz 15 18.996185 1 Gd py
64 15.745850 1 Gd fxxz 69 15.746176 1 Gd fyyz
71 15.746176 1 Gd fzzz 63 15.553279 1 Gd fxxy
Vector 182 Occ=0.000000D+00 E= 1.296656D+02
MO Center= -8.6D-01, 1.2D-11, 1.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 52.761018 1 Gd px 17 -40.054574 1 Gd px
14 27.028550 1 Gd px 62 22.145825 1 Gd fxxx
65 22.146734 1 Gd fxyy 67 22.146734 1 Gd fxzz
82 -17.938523 1 Gd fxxx 85 -17.931393 1 Gd fxyy
87 -17.931393 1 Gd fxzz 23 -12.026915 1 Gd px
Vector 183 Occ=0.000000D+00 E= 2.574418D+02
MO Center= -8.6D-01, -5.2D-11, -5.2D-11, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 60.004074 1 Gd s 3 33.743735 1 Gd s
4 -32.541012 1 Gd s 32 -20.546443 1 Gd dxx
35 -20.554404 1 Gd dyy 37 -20.554404 1 Gd dzz
2 -18.273064 1 Gd s 5 12.774625 1 Gd s
38 -7.342029 1 Gd dxx 41 -7.306387 1 Gd dyy
Vector 184 Occ=0.000000D+00 E= 5.680669D+02
MO Center= -8.6D-01, -2.0D-12, -2.0D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 33.853051 1 Gd s 3 27.837867 1 Gd s
4 -21.363185 1 Gd s 2 -18.259556 1 Gd s
32 -12.101999 1 Gd dxx 35 -12.105729 1 Gd dyy
37 -12.105729 1 Gd dzz 5 9.042637 1 Gd s
7 -4.028004 1 Gd s 38 -3.938236 1 Gd dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 36 32
overlap 1.000 1.000 1.000 0.988 0.997 0.999 0.999 0.997 0.760 0.998
alpha 31 32 33 34 35 36 37 38 39 40
beta 33 37 38 34 35 29 30 31 39 40
overlap 0.998 0.957 0.957 0.997 0.997 0.756 0.960 0.960 0.759 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 43 41 42 44 48 47 46 45 50 49
overlap 0.997 0.996 0.996 0.880 0.466 0.971 0.971 0.870 0.870 0.870
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 51 52 56 55 53 54 57 59 58
overlap 0.689 0.684 0.894 0.996 0.996 0.997 0.997 0.940 0.989 0.989
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 61 64 63 62 65 66 68 67 69
overlap 0.833 0.891 0.977 0.977 0.999 0.998 0.998 0.995 0.995 0.992
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 71 72 75 73 74 76 77 80 79
overlap 0.996 0.989 0.989 0.983 0.997 0.997 0.991 0.991 0.986 0.986
alpha 81 82 83 84 85 86 87 88 89 90
beta 82 81 78 83 85 84 87 86 88 89
overlap 0.935 0.935 0.952 0.979 0.936 0.936 0.991 0.991 0.995 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 90 92 93 94 95 96 97 98 101
overlap 0.999 0.999 0.988 0.985 0.999 0.997 0.997 0.996 0.991 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 102 100 99 103 104 106 105 107 108 110
overlap 1.000 1.000 1.000 0.999 0.999 0.996 0.996 0.982 0.989 0.904
alpha 111 112 113 114 115 116 117 118 119 120
beta 109 111 112 113 114 120 121 115 116 117
overlap 0.904 0.887 0.887 0.782 0.784 0.761 0.763 0.994 0.999 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 118 119 122 123 124 125 126 127 129 128
overlap 0.972 0.972 0.993 0.964 0.964 0.966 0.966 0.997 0.996 0.996
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 130 132 133 134 135 136 137 138 139
overlap 0.990 0.990 0.999 0.999 0.996 0.999 0.999 0.992 0.992 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 141 142 143 144 145 146 147 148 149
overlap 1.000 1.000 0.990 0.997 0.997 0.991 0.991 0.974 0.991 0.991
alpha 151 152 153 154 155 156 157 158 159 160
beta 150 151 153 154 155 156 157 158 159 160
overlap 0.982 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 164 162 163 165 166 167 168 169 170
overlap 1.000 0.963 1.000 1.000 0.996 0.998 0.999 0.999 0.997 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 176 175 177 178 179 180
overlap 1.000 1.000 1.000 1.000 0.980 0.980 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 20.0301 (Exact = 20.0000)
center of mass
--------------
x = -0.01790505 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1226.459052281997 0.000000000000
0.000000000000 0.000000000000 1226.459052281997
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -39.000000 -31.000000 71.000000
1 1 0 0 -4.240567 -21.559168 -34.982929 52.301529
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -29.150064 -251.580903 -226.268970 448.699809
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -30.720329 -17.944088 -12.776241 0.000000
2 0 1 1 0.000000 0.000000 -0.000000 0.000000
2 0 0 2 -30.720329 -17.944088 -12.776241 0.000000
Task times cpu: 42.9s wall: 45.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-155945.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 53 is plotted
max element 0.296133992983930
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-155945.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 54 is plotted
max element 0.100267736473311
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-155945.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 45 is plotted
max element 0.117743358553672
Task times cpu: 0.7s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-155945.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 46 is plotted
max element 5.965579116039418E-002
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: 6372 6372 5.10e+05 4.41e+04 5936 0 0 8351
number of processes/call 6.22e+12 2.45e+12 9.34e+13 0.00e+00 0.00e+00
bytes total: 3.75e+09 6.75e+08 1.10e+09 0.00e+00 0.00e+00 6.68e+04
bytes remote: 2.21e+09 1.95e+08 8.00e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 6781824 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 40 57
current total bytes 0 0
maximum total bytes 510336 62613128
maximum total K-bytes 511 62614
maximum total M-bytes 1 63
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: 945.3s wall: 1009.3s
# 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.