Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /people/bylaska/Work/SNWC/tifany-167762-perm/tifany-167762.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-167762-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-167762-perm
######################### START NWCHEM INPUT DECK - NWJOB 816487 ########################
#
# queue_nwchem_JobId: 62f02e5e4db97c6603e1bd8f
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-167762.nw
#nwchem_output tifany-167762.out00
#nwchem_done tifany-167762.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-167762-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 167762 ########################
#
# NWChemJobId: 62ef9dda017d1244cd880d98
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Aug 7 04:11:17 2022
# - adding tag homolumoresubmitjob:75499:homolumoresubmitjob osmiles:Br[Gd]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 167762
# - mformula = Br1Gd1
# - name = /srv/arrows/Projects/Work/homolumo-75499.xyz theory{dft} xc{pbe} basis{unknown} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{7} property{mo_coefficients}
# - smiles = Br[Gd]
# - csmiles = Br[Gd]
# - InChI = InChI=1S/BrH.Gd/h1H;/q;+1/p-1
# - InChIKey = HZHIZPRZFZBNHB-UHFFFAOYSA-M
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = unknown
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = unknown
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 1
# - mult = 7
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# Gd ________________________ Br
#
#
#
#
#
title "swnc: cb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=7"
#
#vtag= homolumoresubmitjob:75499:homolumoresubmitjob osmiles:Br[Gd]:osmiles
echo
start dft-pbe-167762
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
Gd -0.863251 0.000000 0.000000
Br 1.678710 0.000000 0.000000
end
basis "ao basis" cartesian print
Br library aug-cc-pVTZ
Gd library Def2-TZVP
end
ecp
Gd library Def2-TZVP
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 7
xc xpbe96 cpbe96
iterations 5001
end
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-167762.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
52
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe-167762.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 lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe-167762.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 homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe-167762.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
47
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 167762 ########################
# queue_name: nwchem :queue_name
# label:tifany-167762.nw curdir=raspberry:/Projects/ForTifany/tifany-167762 :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
#submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-167762:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 816487 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
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 = node289.local
program = /scratch/nwchem
date = Sun Aug 7 15:22:01 2022
compiled = Thu_Jul_14_23:58:04_2022
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-4026-g569e87ce0e
ga revision = 5.8.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-167762-perm/tifany-167762.nw
prefix = dft-pbe-167762.
data base = /people/bylaska/Work/SNWC/tifany-167762-perm/dft-pbe-167762.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-167762-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-167762-perm
NWChem Input Module
-------------------
swnc: cb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=7
---------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Gd 64.0000 -0.89867308 0.00000000 0.00000000
2 Br 35.0000 1.64328792 0.00000000 0.00000000
Atomic Mass
-----------
Gd 157.924100
Br 79.916500
Effective nuclear repulsion energy (a.u.) 466.3159811497
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Gd -0.89867308 0.00000000 0.00000000
Br 1.64328792 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Br | 1 Gd | 4.80361 | 2.54196
------------------------------------------------------------------------------
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" -> "" (spherical)
-----
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 6.04720000E-01 1.000000
5 S 1.06390000E+07 -0.000000
5 S 1.59340000E+06 -0.000002
5 S 3.62610000E+05 -0.000009
5 S 1.02700000E+05 -0.000039
5 S 3.35010000E+04 -0.000143
5 S 1.20930000E+04 -0.000463
5 S 4.71590000E+03 -0.001375
5 S 1.95560000E+03 -0.003678
5 S 8.52610000E+02 -0.008898
5 S 3.87670000E+02 -0.017953
5 S 1.82680000E+02 -0.027573
5 S 8.82450000E+01 -0.014095
5 S 3.92630000E+01 0.067256
5 S 1.92340000E+01 0.176693
5 S 9.40570000E+00 0.052886
5 S 4.16010000E+00 -0.307595
5 S 1.89950000E+00 -0.470066
5 S 3.01140000E-01 0.698034
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 7.09880000E-01 1.000000
11 P 8.67650000E+03 0.000045
11 P 2.05590000E+03 0.000396
11 P 6.66230000E+02 0.002156
11 P 2.53100000E+02 0.008672
11 P 1.06120000E+02 0.024868
11 P 4.72420000E+01 0.048547
11 P 2.18250000E+01 0.039616
11 P 9.96840000E+00 -0.060575
11 P 4.51710000E+00 -0.187170
11 P 1.99820000E+00 -0.137776
11 P 2.81450000E-01 0.576090
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 8.37933529E+00 -0.110168
11 P 4.75674650E+00 -0.243103
11 P 2.11554377E+00 -0.185898
12 P 1.54751768E+03 -0.000275
12 P 3.41043554E+02 -0.002203
12 P 1.00448088E+02 -0.007499
12 P 2.56387242E+01 -0.075633
12 P 1.58976303E+01 0.244489
12 P 3.56433086E+00 -0.264002
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" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 59 7s6p4d2f
Gd Def2-TZVP 27 93 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:
3835: 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.
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=pbe formula=Br1Gd1 charge=1 mult=7
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 59 7s6p4d2f
Gd Def2-TZVP 27 93 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
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.69824588 0.00000000 0.00000000 2.223
2 3.10536389 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 = 96.363 angstrom**2
molecular volume = 70.433 angstrom**3
G(cav/disp) = 1.342 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 36.000 2.223
2 35.000 2.160
...... 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 : 38
Beta electrons : 32
Charge : 1
Spin multiplicity: 7
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 152
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
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -3468.50428307
Renormalizing density from 71.00 to 70
Non-variational initial energy
------------------------------
Total energy = -3308.994632
1-e energy = -5385.936730
2-e energy = 1814.639358
HOMO = -0.612657
LUMO = -0.612352
Time after variat. SCF: 10.1
Time prior to 1st pass: 10.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62215648
Stack Space remaining (MW): 62.26 62257860
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -3338.8596036902 -3.60D+03 1.71D-02 2.02D+00 13.1
1.44D-02 2.17D+00
d= 0,ls=0.0,diis 2 -3333.2553472826 5.60D+00 1.94D-02 3.08D+01 16.0
1.81D-02 1.88D+01
d= 0,ls=0.5,diis 3 -3311.8136518941 2.14D+01 5.42D-03 3.84D+02 18.7
4.66D-03 3.35D+02
d= 0,ls=0.5,diis 4 -3320.8703482555 -9.06D+00 1.45D-03 2.92D+02 21.7
1.45D-03 2.68D+02
d= 0,ls=0.5,diis 5 -3322.4609472393 -1.59D+00 1.24D-03 2.67D+02 24.5
1.46D-03 2.52D+02
d= 0,ls=0.5,diis 6 -3324.8787933843 -2.42D+00 2.48D-03 2.21D+02 27.3
3.75D-03 2.14D+02
d= 0,ls=0.5,diis 7 -3330.3539935323 -5.48D+00 1.41D-03 1.14D+02 30.0
4.00D-03 1.14D+02
d= 0,ls=0.5,diis 8 -3333.8216522691 -3.47D+00 2.88D-03 5.83D+01 32.9
2.74D-03 5.54D+01
d= 0,ls=0.5,diis 9 -3334.6117204909 -7.90D-01 4.01D-03 5.40D+01 35.8
1.66D-03 4.39D+01
d= 0,ls=0.5,diis 10 -3334.1024471295 5.09D-01 2.04D-03 6.78D+01 38.8
1.64D-03 5.75D+01
d= 0,ls=0.5,diis 11 -3333.6198530734 4.83D-01 9.47D-03 7.41D+01 41.7
6.35D-03 7.85D+01
d= 0,ls=0.5,diis 12 -3336.1339816202 -2.51D+00 5.55D-03 3.25D+01 44.5
4.81D-03 1.39D+01
d= 0,ls=0.5,diis 13 -3337.3527615290 -1.22D+00 1.77D-02 2.17D+01 47.4
2.04D-03 1.55D+00
d= 0,ls=0.5,diis 14 -3338.0980867527 -7.45D-01 4.76D-03 1.36D+01 50.2
1.65D-03 7.81D+00
d= 0,ls=0.5,diis 15 -3339.0653388004 -9.67D-01 9.85D-03 4.74D+00 53.2
1.15D-03 1.73D+00
d= 0,ls=0.5,diis 16 -3339.2440394278 -1.79D-01 4.34D-03 6.61D+00 56.0
9.15D-04 6.47D-01
d= 0,ls=0.5,diis 17 -3338.3965730123 8.47D-01 2.32D-03 2.01D+01 58.8
4.16D-04 2.46D+00
d= 0,ls=0.5,diis 18 -3337.8202776714 5.76D-01 1.08D-03 2.53D+01 61.7
3.26D-04 3.67D+00
d= 0,ls=0.5,diis 19 -3337.5685422805 2.52D-01 1.02D-03 2.68D+01 64.5
3.97D-04 4.43D+00
d= 0,ls=0.5,diis 20 -3337.2685611978 3.00D-01 4.47D-04 2.84D+01 67.8
3.01D-04 5.33D+00
d= 0,ls=0.5,diis 21 -3337.1953547921 7.32D-02 1.57D-03 2.86D+01 70.9
3.69D-04 5.63D+00
d= 0,ls=0.5,diis 22 -3337.3663244563 -1.71D-01 9.94D-04 2.81D+01 73.8
3.11D-04 5.43D+00
d= 0,ls=0.5,diis 23 -3337.1245712869 2.42D-01 1.36D-03 2.98D+01 76.5
2.97D-04 6.37D+00
d= 0,ls=0.5,diis 24 -3337.2830077582 -1.58D-01 3.18D-03 2.92D+01 79.3
2.84D-04 6.09D+00
d= 0,ls=0.5,diis 25 -3337.8530910623 -5.70D-01 1.18D-02 2.45D+01 82.0
8.42D-04 4.92D+00
d= 0,ls=0.5,diis 26 -3339.4868145563 -1.63D+00 4.23D-03 3.95D-01 84.9
9.66D-04 2.27D-01
Resetting Diis
d= 0,ls=0.5,diis 27 -3339.4983877552 -1.16D-02 1.85D-03 1.10D+00 87.8
6.48D-04 2.12D-01
d= 0,ls=0.5,diis 28 -3339.5018172867 -3.43D-03 1.54D-02 1.21D+00 91.1
1.40D-03 2.15D-01
d= 0,ls=0.5,diis 29 -3336.7735980701 2.73D+00 5.92D-03 3.56D+01 94.0
1.03D-03 9.38D+00
d= 0,ls=0.5,diis 30 -3338.0149216241 -1.24D+00 2.78D-03 2.33D+01 97.3
1.81D-04 3.40D+00
d= 0,ls=0.5,diis 31 -3338.5570273725 -5.42D-01 2.46D-03 1.75D+01 100.8
1.59D-04 2.36D+00
d= 0,ls=0.5,diis 32 -3338.1173393325 4.40D-01 1.17D-03 2.28D+01 104.2
8.59D-05 3.06D+00
d= 0,ls=0.5,diis 33 -3337.8666983738 2.51D-01 9.19D-04 2.46D+01 107.7
8.18D-05 3.49D+00
d= 0,ls=0.5,diis 34 -3337.6713622458 1.95D-01 3.30D-04 2.56D+01 111.0
7.61D-05 3.87D+00
d= 0,ls=0.5,diis 35 -3337.6370371853 3.43D-02 2.51D-04 2.56D+01 114.5
7.33D-05 3.88D+00
d= 0,ls=0.5,diis 36 -3337.5943530608 4.27D-02 1.28D-04 2.56D+01 117.8
4.88D-05 3.93D+00
d= 0,ls=0.5,diis 37 -3337.5743838749 2.00D-02 4.81D-04 2.57D+01 121.3
4.49D-05 3.96D+00
d= 0,ls=0.5,diis 38 -3337.4895725866 8.48D-02 1.80D-02 2.60D+01 124.3
6.81D-04 4.12D+00
d= 0,ls=0.5,diis 39 -3339.1054358661 -1.62D+00 4.96D-03 3.28D+00 127.7
6.17D-04 1.61D+00
d= 0,ls=0.5,diis 40 -3339.4743616079 -3.69D-01 6.04D-03 1.26D+00 131.2
9.17D-05 1.75D-01
d= 0,ls=0.5,diis 41 -3339.5572103069 -8.28D-02 2.27D-03 1.23D+00 133.9
9.75D-05 2.36D-01
d= 0,ls=0.5,diis 42 -3339.3879151157 1.69D-01 1.37D-03 4.31D+00 137.4
2.04D-05 5.54D-01
d= 0,ls=0.5,diis 43 -3339.2260429624 1.62D-01 5.95D-04 7.22D+00 140.8
4.77D-05 8.60D-01
d= 0,ls=0.5,diis 44 -3339.2030343364 2.30D-02 1.15D-03 7.54D+00 144.2
5.70D-05 8.57D-01
d= 0,ls=0.5,diis 45 -3339.3461840407 -1.43D-01 9.47D-04 4.90D+00 147.5
2.10D-05 5.44D-01
d= 0,ls=0.5,diis 46 -3339.4456268760 -9.94D-02 6.18D-04 3.09D+00 150.7
1.61D-05 3.54D-01
d= 0,ls=0.5,diis 47 -3339.4967253639 -5.11D-02 5.41D-04 2.17D+00 153.4
1.06D-05 2.57D-01
d= 0,ls=0.5,diis 48 -3339.5356523704 -3.89D-02 7.19D-04 1.48D+00 156.3
3.42D-05 1.81D-01
d= 0,ls=0.5,diis 49 -3339.5780938155 -4.24D-02 4.77D-04 7.32D-01 159.3
2.72D-05 8.87D-02
d= 0,ls=0.5,diis 50 -3339.5977238920 -1.96D-02 1.17D-03 4.03D-01 162.8
4.34D-05 4.78D-02
d= 0,ls=0.5,diis 51 -3339.6224472508 -2.47D-02 6.34D-04 7.05D-03 166.3
1.42D-05 2.76D-04
d= 0,ls=0.5,diis 52 -3339.6217214559 7.26D-04 2.68D-04 2.45D-02 169.3
1.72D-05 3.97D-03
d= 0,ls=0.5,diis 53 -3339.6221325413 -4.11D-04 2.01D-04 1.75D-02 172.3
1.31D-05 2.42D-03
d= 0,ls=0.5,diis 54 -3339.6229467070 -8.14D-04 9.39D-05 5.55D-03 175.4
5.49D-06 7.12D-04
d= 0,ls=0.5,diis 55 -3339.6231142006 -1.67D-04 7.65D-05 3.42D-03 178.7
5.76D-06 4.63D-04
d= 0,ls=0.5,diis 56 -3339.6232454686 -1.31D-04 6.71D-05 1.70D-03 182.1
7.20D-06 2.27D-04
d= 0,ls=0.5,diis 57 -3339.6233392059 -9.37D-05 3.92D-05 4.68D-04 185.6
2.83D-06 5.02D-05
d= 0,ls=0.5,diis 58 -3339.6233692707 -3.01D-05 3.06D-05 1.86D-04 189.0
6.13D-06 2.11D-05
d= 0,ls=0.5,diis 59 -3339.6233876353 -1.84D-05 2.07D-05 3.65D-05 191.9
4.17D-06 2.20D-06
d= 0,ls=0.5,diis 60 -3339.6233968948 -9.26D-06 1.73D-05 1.10D-05 195.5
4.66D-06 2.27D-06
d= 0,ls=0.5,diis 61 -3339.6234030334 -6.14D-06 1.31D-05 1.70D-05 199.0
2.25D-06 8.42D-06
d= 0,ls=0.5,diis 62 -3339.6234096414 -6.61D-06 1.53D-05 1.44D-05 202.4
8.64D-06 5.64D-06
d= 0,ls=0.5,diis 63 -3339.6234116735 -2.03D-06 1.10D-05 4.56D-05 205.9
2.87D-06 2.38D-05
d= 0,ls=0.5,diis 64 -3339.6234166334 -4.96D-06 1.08D-05 4.41D-05 209.3
2.73D-06 2.18D-05
d= 0,ls=0.5,diis 65 -3339.6234235149 -6.88D-06 1.07D-05 2.27D-05 212.2
4.77D-06 1.03D-05
d= 0,ls=0.5,diis 66 -3339.6234264161 -2.90D-06 1.11D-05 3.18D-05 215.7
5.08D-06 1.67D-05
d= 0,ls=0.5,diis 67 -3339.6234282922 -1.88D-06 9.42D-06 4.20D-05 219.1
2.75D-06 2.49D-05
d= 0,ls=0.5,diis 68 -3339.6234313047 -3.01D-06 9.43D-06 4.03D-05 221.8
2.41D-06 2.49D-05
d= 0,ls=0.5,diis 69 -3339.6234343073 -3.00D-06 8.35D-06 3.73D-05 225.3
1.71D-06 2.34D-05
d= 0,ls=0.5,diis 70 -3339.6234377937 -3.49D-06 7.84D-06 3.10D-05 228.7
1.37D-06 1.95D-05
d= 0,ls=0.5,diis 71 -3339.6234410813 -3.29D-06 9.12D-06 2.70D-05 232.2
4.05D-06 1.70D-05
d= 0,ls=0.5,diis 72 -3339.6234413813 -3.00D-07 8.00D-06 4.82D-05 235.6
1.78D-06 2.98D-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62214928
Stack Space remaining (MW): 62.26 62257860
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -3339.7575969393 -1.34D-01 1.04D-03 7.84D-03 242.6
4.83D-04 6.09D-03
d= 0,ls=0.5,diis 2 -3339.7675844998 -9.99D-03 8.17D-04 7.89D-03 246.4
3.04D-04 3.57D-03
d= 0,ls=0.5,diis 3 -3339.7679246818 -3.40D-04 4.56D-04 4.73D-02 250.6
2.00D-04 9.11D-03
d= 0,ls=0.5,diis 4 -3339.7711190882 -3.19D-03 2.89D-04 8.66D-03 254.9
1.54D-04 1.71D-03
d= 0,ls=0.5,diis 5 -3339.7720159951 -8.97D-04 1.52D-04 6.42D-04 259.2
7.23D-05 1.20D-04
d= 0,ls=0.5,diis 6 -3339.7722002787 -1.84D-04 9.28D-05 4.08D-04 263.3
3.76D-05 7.76D-05
d= 0,ls=0.5,diis 7 -3339.7723084418 -1.08D-04 6.14D-05 4.72D-05 267.2
2.18D-05 9.60D-06
d= 0,ls=0.5,diis 8 -3339.7723651083 -5.67D-05 4.61D-05 3.08D-05 271.1
1.39D-05 5.47D-06
d= 0,ls=0.5,diis 9 -3339.7724038846 -3.88D-05 3.66D-05 2.15D-05 275.3
9.03D-06 2.91D-06
d= 0,ls=0.5,diis 10 -3339.7724326039 -2.87D-05 3.13D-05 1.52D-05 278.8
7.41D-06 1.67D-06
d= 0,ls=0.5,diis 11 -3339.7724545938 -2.20D-05 2.63D-05 1.34D-05 283.0
5.47D-06 2.41D-06
d= 0,ls=0.5,diis 12 -3339.7724726104 -1.80D-05 2.35D-05 1.19D-05 287.3
6.63D-06 2.29D-06
d= 0,ls=0.5,diis 13 -3339.7724870150 -1.44D-05 2.00D-05 1.85D-05 291.4
5.60D-06 4.60D-06
d= 0,ls=0.5,diis 14 -3339.7724995545 -1.25D-05 1.95D-05 1.76D-05 295.6
9.19D-06 4.19D-06
d= 0,ls=0.5,diis 15 -3339.7725106273 -1.11D-05 1.69D-05 2.25D-05 299.8
6.68D-06 7.39D-06
d= 0,ls=0.5,diis 16 -3339.7725205602 -9.93D-06 1.78D-05 1.58D-05 304.0
9.91D-06 5.09D-06
d= 0,ls=0.5,diis 17 -3339.7725297023 -9.14D-06 1.66D-05 9.62D-06 308.1
9.43D-06 4.92D-06
d= 0,ls=0.5,diis 18 -3339.7725374858 -7.78D-06 1.52D-05 7.72D-06 312.3
8.31D-06 4.49D-06
d= 0,ls=0.5,diis 19 -3339.7725441733 -6.69D-06 1.40D-05 5.99D-06 316.4
6.96D-06 3.52D-06
d= 0,ls=0.5,diis 20 -3339.7725496495 -5.48D-06 1.55D-05 7.68D-06 320.6
1.02D-05 3.33D-06
d= 0,ls=0.5,diis 21 -3339.7725544434 -4.79D-06 1.41D-05 1.33D-05 324.9
9.03D-06 5.82D-06
d= 0,ls=0.5,diis 22 -3339.7725589062 -4.46D-06 1.39D-05 1.40D-05 329.2
9.12D-06 5.60D-06
d= 0,ls=0.5,diis 23 -3339.7725629297 -4.02D-06 1.29D-05 1.19D-05 333.4
8.16D-06 5.19D-06
d= 0,ls=0.5,diis 24 -3339.7725665035 -3.57D-06 1.43D-05 8.47D-06 337.2
1.05D-05 4.16D-06
d= 0,ls=0.5,diis 25 -3339.7725695261 -3.02D-06 1.30D-05 6.87D-06 341.4
9.07D-06 5.06D-06
d= 0,ls=0.5,diis 26 -3339.7725721882 -2.66D-06 1.17D-05 5.03D-06 345.4
7.50D-06 4.26D-06
d= 0,ls=0.5,diis 27 -3339.7725743928 -2.20D-06 1.13D-05 4.10D-06 349.6
7.10D-06 3.34D-06
d= 0,ls=0.5,diis 28 -3339.7725762594 -1.87D-06 9.90D-06 2.80D-06 353.4
5.33D-06 2.80D-06
d= 0,ls=0.5,diis 29 -3339.7725778596 -1.60D-06 1.05D-05 2.09D-06 357.6
6.20D-06 1.83D-06
d= 0,ls=0.5,diis 30 -3339.7725791374 -1.28D-06 9.22D-06 2.17D-06 361.9
4.50D-06 2.11D-06
d= 0,ls=0.5,diis 31 -3339.7725803812 -1.24D-06 8.68D-06 1.59D-06 366.1
3.54D-06 1.42D-06
d= 0,ls=0.5,diis 32 -3339.7725815030 -1.12D-06 8.10D-06 1.26D-06 370.3
2.13D-06 1.03D-06
d= 0,ls=0.5,diis 33 -3339.7725825959 -1.09D-06 8.51D-06 9.21D-07 374.0
1.70D-06 5.93D-07
d= 0,ls=0.5,diis 34 -3339.7725836628 -1.07D-06 8.81D-06 9.03D-07 377.5
1.23D-06 4.12D-07
d= 0,ls=0.5,diis 35 -3339.7725847451 -1.08D-06 9.33D-06 1.23D-06 381.8
1.15D-06 3.39D-07
d= 0,ls=0.5,diis 36 -3339.7725858798 -1.13D-06 9.98D-06 1.82D-06 386.0
5.67D-07 3.91D-07
d= 0,ls=0.5,diis 37 -3339.7725872047 -1.32D-06 1.09D-05 1.91D-06 390.2
5.09D-07 3.26D-07
d= 0,ls=0.5,diis 38 -3339.7725887292 -1.52D-06 1.24D-05 1.92D-06 394.5
2.39D-06 3.35D-07
d= 0,ls=0.5,diis 39 -3339.7725904332 -1.70D-06 1.34D-05 2.14D-06 398.7
5.19D-07 5.75D-07
d= 0,ls=0.5,diis 40 -3339.7725926626 -2.23D-06 1.48D-05 1.65D-06 402.9
2.09D-06 2.30D-07
d= 0,ls=0.5,diis 41 -3339.7725953651 -2.70D-06 1.65D-05 1.67D-06 407.1
2.31D-06 2.50D-07
d= 0,ls=0.5,diis 42 -3339.7725986276 -3.26D-06 1.84D-05 2.11D-06 411.4
2.26D-06 3.91D-07
d= 0,ls=0.5,diis 43 -3339.7726026199 -3.99D-06 2.04D-05 2.81D-06 415.5
1.06D-06 5.30D-07
d= 0,ls=0.5,diis 44 -3339.7726075153 -4.90D-06 2.29D-05 3.98D-06 419.3
8.75D-07 5.68D-07
d= 0,ls=0.5,diis 45 -3339.7726136040 -6.09D-06 2.56D-05 5.83D-06 423.6
7.91D-07 7.24D-07
d= 0,ls=0.5,diis 46 -3339.7726211727 -7.57D-06 2.90D-05 8.15D-06 427.8
3.26D-06 9.98D-07
d= 0,ls=0.5,diis 47 -3339.7726302042 -9.03D-06 3.22D-05 1.62D-05 432.0
1.28D-06 1.82D-06
d= 0,ls=0.5,diis 48 -3339.7726415714 -1.14D-05 3.58D-05 2.57D-05 436.3
7.15D-07 2.56D-06
d= 0,ls=0.5,diis 49 -3339.7726562234 -1.47D-05 4.01D-05 3.22D-05 440.5
4.37D-07 3.23D-06
d= 0,ls=0.5,diis 50 -3339.7726743444 -1.81D-05 4.48D-05 4.20D-05 444.9
1.13D-06 4.19D-06
d= 0,ls=0.5,diis 51 -3339.7726961428 -2.18D-05 5.01D-05 6.15D-05 449.1
5.54D-07 6.37D-06
d= 0,ls=0.5,diis 52 -3339.7727233411 -2.72D-05 5.60D-05 8.69D-05 453.3
5.34D-07 8.99D-06
d= 0,ls=0.5,diis 53 -3339.7727574252 -3.41D-05 6.27D-05 1.17D-04 457.3
5.73D-07 1.20D-05
d= 0,ls=0.5,diis 54 -3339.7728000255 -4.26D-05 7.01D-05 1.54D-04 461.5
4.26D-07 1.57D-05
d= 0,ls=0.5,diis 55 -3339.7728523031 -5.23D-05 7.85D-05 2.07D-04 465.2
7.09D-07 2.13D-05
d= 0,ls=0.5,diis 56 -3339.7729155808 -6.33D-05 8.79D-05 2.89D-04 469.4
4.08D-07 3.04D-05
d= 0,ls=0.5,diis 57 -3339.7729924970 -7.69D-05 9.84D-05 4.06D-04 473.6
1.34D-06 4.35D-05
d= 0,ls=0.5,diis 58 -3339.7730836193 -9.11D-05 1.10D-04 5.84D-04 477.0
3.04D-07 6.56D-05
d= 0,ls=0.5,diis 59 -3339.7731936672 -1.10D-04 1.24D-04 8.35D-04 481.2
1.74D-06 9.41D-05
d= 0,ls=0.5,diis 60 -3339.7733246022 -1.31D-04 1.39D-04 1.17D-03 485.4
1.00D-06 1.39D-04
d= 0,ls=0.5,diis 61 -3339.7734776358 -1.53D-04 1.55D-04 1.67D-03 489.6
5.25D-07 1.98D-04
d= 0,ls=0.5,diis 62 -3339.7736477350 -1.70D-04 1.74D-04 2.42D-03 493.3
1.04D-06 2.90D-04
d= 0,ls=0.5,diis 63 -3339.7738270491 -1.79D-04 1.94D-04 3.55D-03 497.3
2.25D-06 4.37D-04
d= 0,ls=0.5,diis 64 -3339.7740296042 -2.03D-04 2.17D-04 5.01D-03 501.5
1.59D-06 6.20D-04
d= 0,ls=0.5,diis 65 -3339.7742067120 -1.77D-04 2.42D-04 7.32D-03 505.3
8.37D-07 9.11D-04
d= 0,ls=0.5,diis 66 -3339.7742965609 -8.98D-05 2.72D-04 1.11D-02 509.4
3.99D-06 1.38D-03
d= 0,ls=0.5,diis 67 -3339.7742034746 9.31D-05 3.02D-04 1.71D-02 513.6
5.05D-06 2.17D-03
d= 0,ls=0.5,diis 68 -3339.7740114741 1.92D-04 3.34D-04 2.45D-02 517.9
2.97D-06 3.09D-03
d= 0,ls=0.5,diis 69 -3339.7735548907 4.57D-04 3.71D-04 3.40D-02 521.8
4.51D-06 4.48D-03
d= 0,ls=0.5,diis 70 -3339.7723670296 1.19D-03 4.12D-04 4.99D-02 525.6
1.59D-06 6.80D-03
d= 0,ls=0.5,diis 71 -3339.7701994421 2.17D-03 4.52D-04 7.41D-02 529.9
4.24D-06 1.00D-02
d= 0,ls=0.5,diis 72 -3339.7670295959 3.17D-03 4.80D-04 1.04D-01 534.1
7.57D-06 1.44D-02
d= 0,ls=0.5,diis 73 -3339.7632338504 3.80D-03 5.44D-04 1.35D-01 538.5
1.98D-05 1.96D-02
d= 0,ls=0.5,diis 74 -3339.7551690563 8.06D-03 5.57D-04 1.96D-01 542.8
2.28D-05 2.96D-02
d= 0,ls=0.5,diis 75 -3339.7469734927 8.20D-03 5.53D-04 2.52D-01 547.0
3.02D-05 3.80D-02
d= 0,ls=0.5,diis 76 -3339.7378614097 9.11D-03 5.13D-04 3.08D-01 550.7
3.44D-05 4.71D-02
d= 0,ls=0.5,diis 77 -3339.7326589712 5.20D-03 4.98D-04 3.27D-01 555.0
6.91D-06 5.33D-02
d= 0,ls=0.5,diis 78 -3339.7227947841 9.86D-03 5.63D-04 3.73D-01 559.2
4.49D-05 6.56D-02
d= 0,ls=0.5,diis 79 -3339.7048762387 1.79D-02 4.42D-04 4.55D-01 563.5
1.08D-04 8.83D-02
d= 0,ls=0.5,diis 80 -3339.7011859751 3.69D-03 3.44D-04 4.63D-01 567.3
1.67D-04 8.60D-02
d= 0,ls=0.5,diis 81 -3339.7104863992 -9.30D-03 2.13D-04 4.13D-01 571.5
4.62D-05 6.91D-02
d= 0,ls=0.5,diis 82 -3339.7129130217 -2.43D-03 1.67D-04 3.94D-01 575.6
2.18D-05 6.76D-02
d= 0,ls=0.5,diis 83 -3339.7111438689 1.77D-03 2.76D-04 3.99D-01 579.9
1.10D-04 7.05D-02
d= 0,ls=0.5,diis 84 -3339.7235413269 -1.24D-02 3.21D-04 3.24D-01 584.2
2.52D-04 5.74D-02
d= 0,ls=0.5,diis 85 -3339.7373848414 -1.38D-02 4.65D-04 2.77D-01 588.1
1.12D-04 3.67D-02
d= 0,ls=0.5,diis 86 -3339.7547176559 -1.73D-02 3.71D-04 1.60D-01 592.0
1.44D-04 1.88D-02
d= 0,ls=0.5,diis 87 -3339.7619078918 -7.19D-03 3.41D-04 1.35D-01 596.3
7.92D-05 1.46D-02
d= 0,ls=0.5,diis 88 -3339.7642442397 -2.34D-03 3.12D-04 1.41D-01 600.6
4.93D-05 1.81D-02
d= 0,ls=0.5,diis 89 -3339.7674058137 -3.16D-03 2.80D-04 1.26D-01 604.9
3.79D-05 1.79D-02
d= 0,ls=0.5,diis 90 -3339.7701128143 -2.71D-03 2.47D-04 1.07D-01 608.8
9.12D-05 1.77D-02
d= 0,ls=0.5,diis 91 -3339.7739853321 -3.87D-03 1.84D-04 6.35D-02 613.0
8.58D-05 8.61D-03
d= 0,ls=0.5,diis 92 -3339.7742323057 -2.47D-04 1.60D-04 6.18D-02 617.3
6.28D-05 7.14D-03
d= 0,ls=0.5,diis 93 -3339.7727173045 1.52D-03 8.26D-05 7.95D-02 621.4
3.16D-05 9.24D-03
d= 0,ls=0.5,diis 94 -3339.7729927144 -2.75D-04 2.21D-04 7.67D-02 625.8
4.87D-05 8.55D-03
d= 0,ls=0.5,diis 95 -3339.7766802233 -3.69D-03 1.42D-04 3.17D-02 630.2
7.16D-05 2.80D-03
d= 0,ls=0.5,diis 96 -3339.7775867157 -9.06D-04 1.35D-04 2.90D-02 634.5
2.63D-05 3.13D-03
d= 0,ls=0.5,diis 97 -3339.7785203309 -9.34D-04 1.33D-04 2.08D-02 638.4
3.56D-05 2.29D-03
d= 0,ls=0.5,diis 98 -3339.7794459625 -9.26D-04 1.08D-04 1.05D-02 642.2
2.69D-05 1.01D-03
d= 0,ls=0.5,diis 99 -3339.7798987788 -4.53D-04 8.31D-05 5.97D-03 646.5
2.12D-05 5.04D-04
d= 0,ls=0.5,diis 100 -3339.7800021925 -1.03D-04 6.37D-05 5.43D-03 650.8
2.36D-05 4.64D-04
d= 0,ls=0.5,diis 101 -3339.7800013370 8.55D-07 5.15D-05 5.74D-03 655.1
1.28D-05 5.26D-04
d= 0,ls=0.5,diis 102 -3339.7799433298 5.80D-05 4.28D-05 6.83D-03 658.7
9.87D-06 6.36D-04
d= 0,ls=0.5,diis 103 -3339.7800063608 -6.30D-05 3.88D-05 6.73D-03 662.9
8.98D-06 6.35D-04
d= 0,ls=0.5,diis 104 -3339.7801405631 -1.34D-04 3.89D-05 5.43D-03 667.2
7.93D-06 4.78D-04
d= 0,ls=0.5,diis 105 -3339.7802711719 -1.31D-04 3.24D-05 4.21D-03 671.0
1.48D-05 3.75D-04
d= 0,ls=0.5,diis 106 -3339.7803314560 -6.03D-05 2.71D-05 3.54D-03 675.3
8.51D-06 3.03D-04
d= 0,ls=0.5,diis 107 -3339.7803861543 -5.47D-05 2.50D-05 3.04D-03 679.2
7.25D-06 2.62D-04
d= 0,ls=0.5,diis 108 -3339.7804353528 -4.92D-05 2.56D-05 2.62D-03 683.4
8.59D-06 2.28D-04
d= 0,ls=0.5,diis 109 -3339.7804931280 -5.78D-05 2.55D-05 2.09D-03 687.7
8.29D-06 1.80D-04
d= 0,ls=0.5,diis 110 -3339.7805450570 -5.19D-05 2.24D-05 1.64D-03 691.7
8.65D-06 1.41D-04
d= 0,ls=0.5,diis 111 -3339.7805744883 -2.94D-05 1.98D-05 1.40D-03 695.9
9.92D-06 1.24D-04
d= 0,ls=0.5,diis 112 -3339.7805864085 -1.19D-05 2.08D-05 1.34D-03 700.1
9.64D-06 1.21D-04
d= 0,ls=0.5,diis 113 -3339.7806095387 -2.31D-05 1.74D-05 1.25D-03 704.3
8.30D-06 1.06D-04
d= 0,ls=0.5,diis 114 -3339.7806251200 -1.56D-05 1.49D-05 1.13D-03 708.5
9.78D-06 9.60D-05
d= 0,ls=0.5,diis 115 -3339.7806264872 -1.37D-06 1.15D-05 1.13D-03 712.8
8.04D-06 9.99D-05
d= 0,ls=0.5,diis 116 -3339.7806292565 -2.77D-06 1.15D-05 1.11D-03 717.0
8.48D-06 1.01D-04
d= 0,ls=0.5,diis 117 -3339.7806386721 -9.42D-06 1.01D-05 1.04D-03 721.2
5.69D-06 9.35D-05
d= 0,ls=0.5,diis 118 -3339.7806504951 -1.18D-05 8.99D-06 9.69D-04 725.3
5.50D-06 8.38D-05
d= 0,ls=0.5,diis 119 -3339.7806542355 -3.74D-06 2.64D-05 9.59D-04 729.5
2.25D-05 8.36D-05
d= 0,ls=0.5,diis 120 -3339.7806111488 4.31D-05 3.62D-05 1.25D-03 733.7
2.93D-05 1.51D-04
d= 0,ls=0.5,diis 121 -3339.7805429584 6.82D-05 3.27D-05 1.68D-03 737.5
2.27D-05 2.89D-04
d= 0,ls=0.5,diis 122 -3339.7804802542 6.27D-05 2.09D-05 2.14D-03 741.1
1.71D-05 3.68D-04
d= 0,ls=0.5,diis 123 -3339.7805112202 -3.10D-05 1.09D-05 1.99D-03 745.3
6.47D-06 2.49D-04
d= 0,ls=0.5,diis 124 -3339.7805042421 6.98D-06 7.21D-06 2.07D-03 749.5
2.57D-06 2.50D-04
d= 0,ls=0.5,diis 125 -3339.7804917082 1.25D-05 9.47D-06 2.20D-03 754.1
6.54D-06 2.57D-04
d= 0,ls=0.5,diis 126 -3339.7804763931 1.53D-05 1.06D-05 2.33D-03 757.6
7.43D-06 2.70D-04
d= 0,ls=0.5,diis 127 -3339.7804613654 1.50D-05 3.21D-05 2.47D-03 761.8
2.36D-05 2.82D-04
d= 0,ls=0.5,diis 128 -3339.7805292990 -6.79D-05 2.26D-05 1.95D-03 766.1
1.61D-05 1.85D-04
d= 0,ls=0.5,diis 129 -3339.7805621080 -3.28D-05 2.22D-05 1.64D-03 769.9
1.58D-05 1.59D-04
d= 0,ls=0.5,diis 130 -3339.7805982679 -3.62D-05 2.87D-05 1.33D-03 774.0
1.41D-05 1.24D-04
d= 0,ls=0.5,diis 131 -3339.7806569351 -5.87D-05 2.55D-05 8.20D-04 778.2
8.89D-06 7.05D-05
d= 0,ls=0.5,diis 132 -3339.7806935950 -3.67D-05 2.39D-05 4.68D-04 782.5
4.94D-06 4.04D-05
d= 0,ls=0.5,diis 133 -3339.7807188187 -2.52D-05 2.19D-05 2.80D-04 786.8
1.83D-06 2.27D-05
d= 0,ls=0.5,diis 134 -3339.7807340868 -1.53D-05 1.78D-05 1.59D-04 791.0
5.81D-06 1.28D-05
d= 0,ls=0.5,diis 135 -3339.7807370073 -2.92D-06 1.31D-05 1.50D-04 795.2
2.53D-06 1.24D-05
d= 0,ls=0.5,diis 136 -3339.7807384240 -1.42D-06 1.08D-05 1.57D-04 799.8
1.83D-06 1.33D-05
d= 0,ls=0.5,diis 137 -3339.7807396838 -1.26D-06 9.02D-06 1.62D-04 804.0
4.16D-06 1.37D-05
d= 0,ls=0.5,diis 138 -3339.7807372883 2.40D-06 6.03D-06 1.90D-04 808.3
2.32D-06 1.72D-05
d= 0,ls=0.5,diis 139 -3339.7807357498 1.54D-06 4.77D-06 2.08D-04 812.8
1.45D-06 1.94D-05
d= 0,ls=0.5,diis 140 -3339.7807359455 -1.96D-07 3.76D-06 2.13D-04 817.1
1.61D-06 1.94D-05
Total DFT energy = -3339.780735674142
One electron energy = -5434.383942484157
Coulomb energy = 1983.150415610215
Exchange-Corr. energy = -137.285395196547
Nuclear repulsion energy = 262.302739396718
COSMO energy = -13.564553000370
Numeric. integr. density = 69.999999971941
Total iterative time = 810.8s
COSMO solvation results
-----------------------
gas phase energy = -3339.623442900463
sol phase energy = -3339.780735674142
(electrostatic) solvation energy = 0.157292773679 ( 98.70 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.809988D+02
MO Center= 1.6D+00, -4.0D-12, -1.2D-11, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.999977 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.180433D+01
MO Center= 1.6D+00, -8.6D-09, -2.1D-08, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.004771 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.571629D+01
MO Center= 1.6D+00, -1.5D-09, -6.7D-10, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.000196 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.571609D+01
MO Center= 1.6D+00, -1.4D-10, 1.9D-08, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.000149 2 Br pz
Vector 5 Occ=1.000000D+00 E=-5.571609D+01
MO Center= 1.6D+00, 8.9D-09, -6.8D-10, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.000148 2 Br py
Vector 6 Occ=1.000000D+00 E=-1.379659D+01
MO Center= -9.0D-01, 7.8D-07, 8.3D-07, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.046646 1 Gd s 5 -0.977081 1 Gd s
3 -0.589512 1 Gd s 6 -0.410321 1 Gd s
2 0.154291 1 Gd s 1 -0.042294 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.621449D+00
MO Center= -9.0D-01, -2.0D-06, 3.4D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.738714 1 Gd px 14 0.276394 1 Gd px
17 -0.075521 1 Gd px
Vector 8 Occ=1.000000D+00 E=-9.568243D+00
MO Center= -9.0D-01, 9.0D-05, -1.0D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.738008 1 Gd pz 16 0.276417 1 Gd pz
19 -0.076164 1 Gd pz
Vector 9 Occ=1.000000D+00 E=-9.567909D+00
MO Center= -9.0D-01, -8.8D-05, -1.8D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.737971 1 Gd py 15 0.276400 1 Gd py
18 -0.076163 1 Gd py
Vector 10 Occ=1.000000D+00 E=-8.394829D+00
MO Center= 1.6D+00, -3.1D-07, -4.1D-07, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.942714 2 Br s 97 0.070829 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.264177D+00
MO Center= 1.6D+00, -1.6D-07, -1.2D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.968598 2 Br px 107 0.055221 2 Br px
Vector 12 Occ=1.000000D+00 E=-6.263158D+00
MO Center= 1.6D+00, -7.1D-08, 2.0D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.969177 2 Br pz 109 0.054651 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.263156D+00
MO Center= 1.6D+00, 1.8D-07, -1.3D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.969177 2 Br py 108 0.054651 2 Br py
Vector 14 Occ=1.000000D+00 E=-5.111585D+00
MO Center= -9.0D-01, 6.4D-05, -3.5D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.720644 1 Gd d 1 40 0.300609 1 Gd d 1
45 0.077535 1 Gd d 1 33 0.045538 1 Gd d -1
Vector 15 Occ=1.000000D+00 E=-5.111504D+00
MO Center= -9.0D-01, -6.6D-05, -7.4D-08, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.719476 1 Gd d -2 37 0.300138 1 Gd d -2
42 0.077406 1 Gd d -2 34 -0.046966 1 Gd d 0
36 -0.039249 1 Gd d 2
Vector 16 Occ=1.000000D+00 E=-5.104396D+00
MO Center= -9.0D-01, -1.3D-06, -1.2D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.623241 1 Gd d 2 34 -0.363703 1 Gd d 0
41 0.260469 1 Gd d 2 39 -0.152017 1 Gd d 0
46 0.067121 1 Gd d 2 44 -0.039165 1 Gd d 0
Vector 17 Occ=1.000000D+00 E=-5.064067D+00
MO Center= -9.0D-01, 1.4D-04, -3.2D-06, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.620872 1 Gd d 0 36 0.361349 1 Gd d 2
39 0.259988 1 Gd d 0 41 0.151295 1 Gd d 2
44 0.067665 1 Gd d 0 32 0.060063 1 Gd d -2
46 0.039386 1 Gd d 2 37 0.025306 1 Gd d -2
Vector 18 Occ=1.000000D+00 E=-5.063996D+00
MO Center= -9.0D-01, -1.4D-04, 2.1D-06, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.719397 1 Gd d -1 38 0.301339 1 Gd d -1
43 0.078381 1 Gd d -1 35 -0.045296 1 Gd d 1
Vector 19 Occ=1.000000D+00 E=-2.468864D+00
MO Center= 1.6D+00, 1.2D-08, -4.6D-09, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.836304 2 Br d 2 121 -0.483409 2 Br d 0
128 0.073569 2 Br d 2 126 -0.042525 2 Br d 0
Vector 20 Occ=1.000000D+00 E=-2.468363D+00
MO Center= 1.6D+00, -7.5D-08, 7.9D-08, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.966124 2 Br d 1 127 0.084715 2 Br d 1
Vector 21 Occ=1.000000D+00 E=-2.468362D+00
MO Center= 1.6D+00, 9.1D-08, -2.3D-08, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.966124 2 Br d -2 124 0.084715 2 Br d -2
Vector 22 Occ=1.000000D+00 E=-2.467514D+00
MO Center= 1.6D+00, 8.2D-08, 7.9D-08, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.836599 2 Br d 0 123 0.483580 2 Br d 2
126 0.073022 2 Br d 0 128 0.042209 2 Br d 2
Vector 23 Occ=1.000000D+00 E=-2.467514D+00
MO Center= 1.6D+00, -4.3D-08, 7.9D-08, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.966306 2 Br d -1 125 0.084344 2 Br d -1
Vector 24 Occ=1.000000D+00 E=-1.849309D+00
MO Center= -9.0D-01, -2.7D-05, -1.6D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.893058 1 Gd s 5 0.833738 1 Gd s
4 -0.497317 1 Gd s 8 -0.479018 1 Gd s
6 0.352843 1 Gd s 1 0.167192 1 Gd s
3 0.154871 1 Gd s 2 0.047896 1 Gd s
Vector 25 Occ=1.000000D+00 E=-9.613903D-01
MO Center= -8.4D-01, -1.1D-05, -6.9D-06, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.594078 1 Gd px 11 0.478271 1 Gd px
23 0.337296 1 Gd px 17 0.266211 1 Gd px
14 0.132229 1 Gd px 98 0.064224 2 Br s
110 -0.034348 2 Br px 99 0.030703 2 Br s
97 0.027507 2 Br s
Vector 26 Occ=1.000000D+00 E=-9.351036D-01
MO Center= -9.0D-01, 2.6D-03, -3.3D-06, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.606922 1 Gd pz 13 0.482566 1 Gd pz
25 0.351470 1 Gd pz 19 0.261609 1 Gd pz
16 0.133665 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-9.349568D-01
MO Center= -9.0D-01, -2.7D-03, 5.4D-07, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.606871 1 Gd py 12 0.482526 1 Gd py
24 0.351507 1 Gd py 18 0.261563 1 Gd py
15 0.133653 1 Gd py
Vector 28 Occ=1.000000D+00 E=-6.779399D-01
MO Center= 1.5D+00, -2.4D-06, -9.7D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.583917 2 Br s 99 0.339426 2 Br s
97 0.292303 2 Br s 20 -0.121516 1 Gd px
11 -0.092246 1 Gd px 7 -0.079634 1 Gd s
96 -0.069108 2 Br s 23 -0.062906 1 Gd px
17 -0.055136 1 Gd px 113 -0.044897 2 Br px
Vector 29 Occ=1.000000D+00 E=-3.008302D-01
MO Center= 1.1D+00, -1.8D-05, -4.2D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.479138 2 Br px 113 0.330315 2 Br px
7 0.309620 1 Gd s 107 0.255487 2 Br px
1 -0.162037 1 Gd s 5 -0.151956 1 Gd s
9 -0.123934 1 Gd s 63 0.116576 1 Gd f 3
2 -0.115891 1 Gd s 20 0.103290 1 Gd px
Vector 30 Occ=1.000000D+00 E=-2.737762D-01
MO Center= 1.2D+00, -4.7D-04, -3.6D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.495189 2 Br py 114 0.310641 2 Br py
108 0.264771 2 Br py 57 0.207068 1 Gd f -3
64 0.104851 1 Gd f -3 47 0.090389 1 Gd d -2
71 0.079895 1 Gd f -3 59 -0.053048 1 Gd f -1
21 -0.051880 1 Gd py 78 0.046348 1 Gd f -3
Vector 31 Occ=1.000000D+00 E=-2.736643D-01
MO Center= 1.2D+00, 6.1D-04, 1.3D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.497245 2 Br pz 115 0.311824 2 Br pz
109 0.265859 2 Br pz 62 0.163751 1 Gd f 2
60 -0.126275 1 Gd f 0 50 -0.090803 1 Gd d 1
69 0.083029 1 Gd f 2 67 -0.064057 1 Gd f 0
76 0.063334 1 Gd f 2 22 -0.052040 1 Gd pz
Vector 32 Occ=1.000000D+00 E=-2.462211D-01
MO Center= -8.3D-01, -4.6D-04, 3.5D-06, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.453637 1 Gd f 1 63 -0.430806 1 Gd f 3
68 0.228519 1 Gd f 1 70 -0.217218 1 Gd f 3
75 0.169217 1 Gd f 1 77 -0.160718 1 Gd f 3
9 -0.131423 1 Gd s 7 0.129313 1 Gd s
110 0.092734 2 Br px 1 -0.083080 1 Gd s
Vector 33 Occ=1.000000D+00 E=-2.447038D-01
MO Center= -9.0D-01, -3.6D-05, -4.1D-06, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.494561 1 Gd f 0 62 0.417864 1 Gd f 2
67 0.248064 1 Gd f 0 69 0.209648 1 Gd f 2
74 0.184755 1 Gd f 0 76 0.156044 1 Gd f 2
81 0.081966 1 Gd f 0 83 0.068821 1 Gd f 2
58 0.041363 1 Gd f -2
Vector 34 Occ=1.000000D+00 E=-2.432618D-01
MO Center= -6.5D-01, 9.1D-03, -1.1D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.560913 1 Gd f -3 64 0.282716 1 Gd f -3
71 0.208959 1 Gd f -3 111 -0.179268 2 Br py
63 -0.166215 1 Gd f 3 59 -0.137193 1 Gd f -1
61 -0.127794 1 Gd f 1 114 -0.102625 2 Br py
108 -0.095233 2 Br py 78 0.086342 1 Gd f -3
Vector 35 Occ=1.000000D+00 E=-2.425910D-01
MO Center= -7.1D-01, -1.2D-02, 7.8D-06, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.379951 1 Gd f 2 60 -0.353537 1 Gd f 0
58 0.343092 1 Gd f -2 69 0.191803 1 Gd f 2
67 -0.178364 1 Gd f 0 65 0.173142 1 Gd f -2
112 -0.156884 2 Br pz 76 0.141644 1 Gd f 2
74 -0.131902 1 Gd f 0 72 0.128410 1 Gd f -2
Vector 36 Occ=1.000000D+00 E=-2.408070D-01
MO Center= -8.7D-01, -8.5D-03, -9.3D-06, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.431948 1 Gd f 1 63 0.433504 1 Gd f 3
68 0.217998 1 Gd f 1 70 0.218979 1 Gd f 3
57 0.188687 1 Gd f -3 75 0.161817 1 Gd f 1
77 0.162454 1 Gd f 3 64 0.095185 1 Gd f -3
82 0.072194 1 Gd f 1 84 0.071850 1 Gd f 3
Vector 37 Occ=1.000000D+00 E=-2.404205D-01
MO Center= -8.3D-01, 1.2D-02, 9.8D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.546861 1 Gd f -2 65 0.276179 1 Gd f -2
62 -0.271366 1 Gd f 2 72 0.204938 1 Gd f -2
60 0.185678 1 Gd f 0 69 -0.137038 1 Gd f 2
76 -0.101389 1 Gd f 2 67 0.093794 1 Gd f 0
112 0.093556 2 Br pz 79 0.091317 1 Gd f -2
Vector 38 Occ=1.000000D+00 E=-1.719604D-01
MO Center= -7.7D-01, 7.9D-05, 1.4D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.591415 1 Gd s 7 -0.524554 1 Gd s
1 0.425495 1 Gd s 59 0.325459 1 Gd f -1
2 0.318088 1 Gd s 3 -0.306825 1 Gd s
5 0.258067 1 Gd s 8 0.231630 1 Gd s
110 0.175188 2 Br px 66 0.166869 1 Gd f -1
Vector 39 Occ=0.000000D+00 E=-1.650168D-01
MO Center= -8.5D-01, -3.4D-04, -2.6D-05, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.521410 1 Gd f -1 9 -0.366298 1 Gd s
7 0.319051 1 Gd s 66 0.267972 1 Gd f -1
1 -0.260414 1 Gd s 73 0.204539 1 Gd f -1
2 -0.194750 1 Gd s 3 0.187784 1 Gd s
5 -0.157817 1 Gd s 8 -0.135545 1 Gd s
Vector 40 Occ=0.000000D+00 E=-5.663603D-02
MO Center= -8.4D-01, 6.2D-02, 8.8D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.491783 1 Gd d -1 53 0.410574 1 Gd d -1
50 0.233751 1 Gd d 1 33 -0.187964 1 Gd d -1
43 0.184100 1 Gd d -1 55 0.177856 1 Gd d 1
35 -0.089967 1 Gd d 1 45 0.089180 1 Gd d 1
115 0.067724 2 Br pz 112 0.060433 2 Br pz
Vector 41 Occ=0.000000D+00 E=-5.627285D-02
MO Center= -8.2D-01, -6.9D-02, -9.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.372421 1 Gd d 0 47 -0.335109 1 Gd d -2
54 0.308534 1 Gd d 0 52 -0.256050 1 Gd d -2
51 0.214752 1 Gd d 2 56 0.177926 1 Gd d 2
34 -0.142262 1 Gd d 0 44 0.139314 1 Gd d 0
32 0.129007 1 Gd d -2 42 -0.127955 1 Gd d -2
Vector 42 Occ=0.000000D+00 E=-5.505345D-02
MO Center= -7.5D-01, -3.8D-02, 6.8D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.489733 1 Gd d 1 55 0.378730 1 Gd d 1
48 -0.235039 1 Gd d -1 53 -0.196388 1 Gd d -1
35 -0.188536 1 Gd d 1 45 0.187065 1 Gd d 1
115 0.152154 2 Br pz 112 0.130141 2 Br pz
31 0.094101 1 Gd pz 33 0.089713 1 Gd d -1
Vector 43 Occ=0.000000D+00 E=-5.468545D-02
MO Center= -7.7D-01, 4.5D-02, -8.4D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.426796 1 Gd d -2 52 0.330987 1 Gd d -2
49 0.292355 1 Gd d 0 54 0.242850 1 Gd d 0
51 0.168568 1 Gd d 2 32 -0.164288 1 Gd d -2
42 0.162991 1 Gd d -2 56 0.139935 1 Gd d 2
114 -0.133773 2 Br py 111 -0.113858 2 Br py
Vector 44 Occ=0.000000D+00 E=-3.921104D-02
MO Center= -6.4D-01, -1.8D-04, -1.5D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.498672 1 Gd s 29 0.417601 1 Gd px
51 -0.361773 1 Gd d 2 9 -0.317779 1 Gd s
56 -0.270641 1 Gd d 2 1 -0.240026 1 Gd s
8 -0.211532 1 Gd s 49 0.208581 1 Gd d 0
3 0.201473 1 Gd s 2 -0.186998 1 Gd s
Vector 45 Occ=0.000000D+00 E=-1.099816D-02
MO Center= -7.9D-01, -4.1D-03, -5.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.478018 1 Gd s 116 0.456321 2 Br px
1 -0.295057 1 Gd s 8 -0.294349 1 Gd s
9 -0.260292 1 Gd s 3 0.255559 1 Gd s
100 -0.253504 2 Br s 2 -0.231985 1 Gd s
99 -0.177396 2 Br s 6 0.153161 1 Gd s
Vector 46 Occ=0.000000D+00 E= 2.762497D-03
MO Center= -8.3D-01, -1.2D-02, -8.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.921789 1 Gd pz 22 -0.212061 1 Gd pz
115 -0.138820 2 Br pz 112 -0.134467 2 Br pz
13 -0.100788 1 Gd pz 28 0.100374 1 Gd pz
109 -0.075410 2 Br pz 137 0.062263 2 Br d 1
50 -0.057951 1 Gd d 1 19 -0.052073 1 Gd pz
Vector 47 Occ=0.000000D+00 E= 2.768267D-03
MO Center= -8.3D-01, 1.3D-02, 9.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.921758 1 Gd py 21 -0.212036 1 Gd py
114 -0.138871 2 Br py 111 -0.134427 2 Br py
12 -0.100772 1 Gd py 27 0.100301 1 Gd py
108 -0.075393 2 Br py 134 -0.062194 2 Br d -2
47 0.057719 1 Gd d -2 18 -0.052053 1 Gd py
Vector 48 Occ=0.000000D+00 E= 3.733819D-03
MO Center= 9.9D-01, 3.6D-03, -3.5D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.019967 2 Br px 29 1.005108 1 Gd px
100 -0.794887 2 Br s 9 0.727832 1 Gd s
10 0.428609 1 Gd s 26 0.311970 1 Gd px
99 -0.276121 2 Br s 1 0.166770 1 Gd s
56 0.167156 1 Gd d 2 98 -0.150726 2 Br s
Vector 49 Occ=0.000000D+00 E= 5.113549D-02
MO Center= 1.9D+00, 8.5D-04, 3.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.601897 2 Br pz 31 -0.743442 1 Gd pz
115 -0.437461 2 Br pz 28 -0.178966 1 Gd pz
109 -0.106872 2 Br pz 112 -0.086958 2 Br pz
137 -0.081260 2 Br d 1 22 0.064611 1 Gd pz
132 -0.044429 2 Br d 1 25 0.042251 1 Gd pz
Vector 50 Occ=0.000000D+00 E= 5.113729D-02
MO Center= 1.9D+00, -5.8D-04, -2.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.601948 2 Br py 30 -0.743731 1 Gd py
114 -0.437454 2 Br py 27 -0.178850 1 Gd py
108 -0.106869 2 Br py 111 -0.086948 2 Br py
134 0.081256 2 Br d -2 21 0.064633 1 Gd py
129 0.044422 2 Br d -2 24 0.042231 1 Gd py
Vector 51 Occ=0.000000D+00 E= 7.078625D-02
MO Center= 1.4D+00, 1.9D-04, -3.4D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.140550 1 Gd s 116 1.800960 2 Br px
100 -1.212607 2 Br s 26 1.101712 1 Gd px
29 -0.790889 1 Gd px 138 -0.262818 2 Br d 2
8 -0.223173 1 Gd s 51 -0.216909 1 Gd d 2
110 -0.211649 2 Br px 10 -0.201031 1 Gd s
Vector 52 Occ=0.000000D+00 E= 9.747945D-02
MO Center= 4.9D-01, -9.7D-04, -1.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 6.081025 2 Br s 10 -3.463119 1 Gd s
29 -1.737271 1 Gd px 116 -1.667866 2 Br px
26 -1.406177 1 Gd px 99 -1.137779 2 Br s
9 -1.102097 1 Gd s 113 -0.917311 2 Br px
56 -0.342614 1 Gd d 2 8 -0.334307 1 Gd s
Vector 53 Occ=0.000000D+00 E= 1.173615D-01
MO Center= -1.8D+00, -1.6D-03, -1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -4.094145 2 Br s 9 3.735593 1 Gd s
29 1.758226 1 Gd px 116 1.136969 2 Br px
113 1.041731 2 Br px 8 -0.866212 1 Gd s
26 0.471955 1 Gd px 99 0.412937 2 Br s
56 0.344719 1 Gd d 2 1 -0.342167 1 Gd s
Vector 54 Occ=0.000000D+00 E= 1.351885D-01
MO Center= -1.1D+00, -3.7D-03, 1.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.566767 1 Gd pz 31 -1.561193 1 Gd pz
118 0.623837 2 Br pz 25 -0.360412 1 Gd pz
137 0.250558 2 Br d 1 22 -0.180143 1 Gd pz
13 -0.170550 1 Gd pz 19 -0.146821 1 Gd pz
115 -0.135549 2 Br pz 55 0.112855 1 Gd d 1
Vector 55 Occ=0.000000D+00 E= 1.352069D-01
MO Center= -1.1D+00, 6.0D-03, 5.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.566881 1 Gd py 30 -1.561063 1 Gd py
117 0.623677 2 Br py 24 -0.360544 1 Gd py
134 -0.250531 2 Br d -2 21 -0.180094 1 Gd py
12 -0.170545 1 Gd py 18 -0.146813 1 Gd py
114 -0.135538 2 Br py 52 -0.112799 1 Gd d -2
Vector 56 Occ=0.000000D+00 E= 1.431595D-01
MO Center= 1.6D+00, 1.3D-03, -5.1D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.957157 2 Br d -1 48 -0.179245 1 Gd d -1
125 0.122523 2 Br d -1 120 -0.100929 2 Br d -1
53 -0.074105 1 Gd d -1 33 0.059609 1 Gd d -1
43 -0.056353 1 Gd d -1 28 0.038343 1 Gd pz
31 -0.036250 1 Gd pz 58 -0.033418 1 Gd f -2
Vector 57 Occ=0.000000D+00 E= 1.432240D-01
MO Center= 1.6D+00, -1.2D-03, -5.5D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.829118 2 Br d 0 138 0.478562 2 Br d 2
49 -0.154143 1 Gd d 0 126 0.106100 2 Br d 0
51 -0.089002 1 Gd d 2 121 -0.087453 2 Br d 0
54 -0.065072 1 Gd d 0 128 0.061258 2 Br d 2
34 0.051359 1 Gd d 0 123 -0.050491 2 Br d 2
Vector 58 Occ=0.000000D+00 E= 1.884320D-01
MO Center= 7.3D-01, 1.5D-05, -5.2D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.799260 1 Gd px 113 0.990224 2 Br px
99 -0.711036 2 Br s 29 -0.674254 1 Gd px
9 0.663041 1 Gd s 138 0.465113 2 Br d 2
116 -0.423299 2 Br px 8 -0.399664 1 Gd s
23 -0.329580 1 Gd px 136 -0.268580 2 Br d 0
Vector 59 Occ=0.000000D+00 E= 2.303745D-01
MO Center= 1.4D+00, 2.4D-03, 6.9D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.311830 1 Gd pz 137 -1.295832 2 Br d 1
118 -0.605715 2 Br pz 55 -0.419542 1 Gd d 1
50 -0.283888 1 Gd d 1 25 -0.210987 1 Gd pz
112 -0.159161 2 Br pz 31 -0.134538 1 Gd pz
127 -0.124996 2 Br d 1 45 -0.103158 1 Gd d 1
Vector 60 Occ=0.000000D+00 E= 2.303789D-01
MO Center= 1.4D+00, -2.7D-03, -6.5D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.311939 1 Gd py 134 1.295920 2 Br d -2
117 -0.605849 2 Br py 52 0.419839 1 Gd d -2
47 0.283778 1 Gd d -2 24 -0.210997 1 Gd py
111 -0.159173 2 Br py 30 -0.134460 1 Gd py
124 0.124995 2 Br d -2 42 0.103130 1 Gd d -2
Vector 61 Occ=0.000000D+00 E= 2.591410D-01
MO Center= 2.0D+00, -6.7D-05, -6.1D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.055156 1 Gd s 100 -7.906819 2 Br s
26 5.596846 1 Gd px 113 3.300948 2 Br px
116 3.009613 2 Br px 138 -1.924522 2 Br d 2
56 1.544351 1 Gd d 2 10 1.228956 1 Gd s
136 1.111052 2 Br d 0 54 -0.891625 1 Gd d 0
Vector 62 Occ=0.000000D+00 E= 3.475762D-01
MO Center= -9.1D-01, -3.8D-03, 1.0D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.143656 1 Gd d -1 48 -0.840473 1 Gd d -1
135 -0.232519 2 Br d -1 33 0.204733 1 Gd d -1
43 -0.138623 1 Gd d -1 130 -0.070391 2 Br d -1
115 -0.040403 2 Br pz 79 -0.032242 1 Gd f -2
118 0.028434 2 Br pz 112 0.027496 2 Br pz
Vector 63 Occ=0.000000D+00 E= 3.487726D-01
MO Center= -9.1D-01, 3.8D-03, 9.5D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.991274 1 Gd d 0 49 -0.726997 1 Gd d 0
56 0.571203 1 Gd d 2 51 -0.419476 1 Gd d 2
136 -0.200512 2 Br d 0 34 0.177138 1 Gd d 0
44 -0.120161 1 Gd d 0 138 -0.115782 2 Br d 2
36 0.102207 1 Gd d 2 46 -0.069304 1 Gd d 2
Vector 64 Occ=0.000000D+00 E= 3.664999D-01
MO Center= 5.5D-01, -2.3D-03, 5.7D-06, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.379011 2 Br pz 118 -1.140446 2 Br pz
112 -0.995668 2 Br pz 55 -0.878937 1 Gd d 1
50 0.566966 1 Gd d 1 31 0.525043 1 Gd pz
106 -0.393553 2 Br pz 132 -0.155799 2 Br d 1
35 -0.133975 1 Gd d 1 137 -0.120339 2 Br d 1
Vector 65 Occ=0.000000D+00 E= 3.665198D-01
MO Center= 5.5D-01, 3.1D-03, 3.7D-06, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.379656 2 Br py 117 -1.140325 2 Br py
111 -0.995877 2 Br py 52 0.878151 1 Gd d -2
47 -0.566782 1 Gd d -2 30 0.525053 1 Gd py
105 -0.393654 2 Br py 129 0.155823 2 Br d -2
32 0.133931 1 Gd d -2 146 -0.128589 2 Br f -3
Vector 66 Occ=0.000000D+00 E= 3.935920D-01
MO Center= -1.3D-01, -2.0D-03, -1.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.054680 2 Br pz 55 1.415912 1 Gd d 1
112 -0.971069 2 Br pz 28 -0.896127 1 Gd pz
137 0.626132 2 Br d 1 114 0.521740 2 Br py
50 -0.470012 1 Gd d 1 118 -0.397279 2 Br pz
106 -0.393614 2 Br pz 52 -0.359665 1 Gd d -2
Vector 67 Occ=0.000000D+00 E= 3.935926D-01
MO Center= -1.3D-01, 1.8D-03, 1.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.054099 2 Br py 52 -1.416021 1 Gd d -2
111 -0.970737 2 Br py 27 -0.895818 1 Gd py
134 -0.625821 2 Br d -2 115 -0.521882 2 Br pz
47 0.470210 1 Gd d -2 117 -0.396990 2 Br py
105 -0.393466 2 Br py 55 -0.359641 1 Gd d 1
Vector 68 Occ=0.000000D+00 E= 4.014721D-01
MO Center= -9.1D-01, 8.7D-05, 8.6D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708806 1 Gd d 2 99 -1.643425 2 Br s
26 1.400788 1 Gd px 100 -1.213520 2 Br s
9 1.015877 1 Gd s 54 -0.986087 1 Gd d 0
10 0.799750 1 Gd s 113 0.729679 2 Br px
29 0.674511 1 Gd px 51 -0.623763 1 Gd d 2
Vector 69 Occ=0.000000D+00 E= 4.341996D-01
MO Center= 1.8D+00, 1.5D-05, 3.3D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 9.157667 2 Br s 9 -8.324092 1 Gd s
113 -6.537119 2 Br px 26 -5.555128 1 Gd px
56 -1.936911 1 Gd d 2 116 -1.637697 2 Br px
138 1.628945 2 Br d 2 10 -1.535768 1 Gd s
110 1.471979 2 Br px 29 -1.375608 1 Gd px
Vector 70 Occ=0.000000D+00 E= 5.535136D-01
MO Center= 1.3D+00, 1.0D-03, 1.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.602459 2 Br d -2 129 -1.144643 2 Br d -2
52 0.887209 1 Gd d -2 114 -0.502739 2 Br py
27 0.486506 1 Gd py 117 -0.397271 2 Br py
30 0.319763 1 Gd py 47 -0.296728 1 Gd d -2
24 0.293975 1 Gd py 78 0.270888 1 Gd f -3
Vector 71 Occ=0.000000D+00 E= 5.535139D-01
MO Center= 1.3D+00, -9.4D-04, -1.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.602354 2 Br d 1 132 -1.144773 2 Br d 1
55 0.886835 1 Gd d 1 115 0.502446 2 Br pz
28 -0.486206 1 Gd pz 118 0.397267 2 Br pz
31 -0.319799 1 Gd pz 50 -0.296562 1 Gd d 1
25 -0.294183 1 Gd pz 22 0.255951 1 Gd pz
Vector 72 Occ=0.000000D+00 E= 5.589790D-01
MO Center= 1.6D+00, -6.9D-04, -1.3D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.104372 2 Br d 0 136 -0.934029 2 Br d 0
133 0.637442 2 Br d 2 138 -0.538924 2 Br d 2
121 -0.165066 2 Br d 0 54 0.161722 1 Gd d 0
150 0.160374 2 Br f 1 82 -0.128760 1 Gd f 1
152 0.124235 2 Br f 3 84 -0.099644 1 Gd f 3
Vector 73 Occ=0.000000D+00 E= 5.589808D-01
MO Center= 1.6D+00, 6.8D-04, 2.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.275297 2 Br d -1 135 -1.078567 2 Br d -1
147 -0.202466 2 Br f -2 120 -0.190592 2 Br d -1
53 0.187011 1 Gd d -1 79 0.162665 1 Gd f -2
125 0.073977 2 Br d -1 48 -0.072076 1 Gd d -1
58 -0.038786 1 Gd f -2 43 -0.027095 1 Gd d -1
Vector 74 Occ=0.000000D+00 E= 6.038314D-01
MO Center= 1.5D+00, 7.8D-05, -9.5D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.423937 2 Br s 9 -3.504434 1 Gd s
113 -1.896577 2 Br px 138 1.737375 2 Br d 2
26 -1.651066 1 Gd px 116 -1.370656 2 Br px
133 -1.033914 2 Br d 2 136 -1.002635 2 Br d 0
23 -0.828467 1 Gd px 10 -0.823081 1 Gd s
Vector 75 Occ=0.000000D+00 E= 6.184348D-01
MO Center= 3.3D-01, -4.6D-04, 2.8D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.679717 1 Gd f -2 147 -0.619311 2 Br f -2
130 -0.347496 2 Br d -1 58 -0.178901 1 Gd f -2
135 0.173525 2 Br d -1 53 -0.117404 1 Gd d -1
140 0.080634 2 Br f -2 72 -0.078053 1 Gd f -2
120 0.068453 2 Br d -1 125 -0.050501 2 Br d -1
Vector 76 Occ=0.000000D+00 E= 6.189062D-01
MO Center= 3.3D-01, 3.8D-04, 3.5D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.536663 1 Gd f 1 150 -0.490307 2 Br f 1
84 0.415454 1 Gd f 3 152 -0.379840 2 Br f 3
131 0.302343 2 Br d 0 133 0.172376 2 Br d 2
136 -0.152997 2 Br d 0 61 -0.141194 1 Gd f 1
63 -0.109537 1 Gd f 3 54 0.102658 1 Gd d 0
Vector 77 Occ=0.000000D+00 E= 6.643456D-01
MO Center= -3.3D-01, -1.4D-05, -2.7D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.708940 1 Gd f 0 83 0.549045 1 Gd f 2
149 0.398591 2 Br f 0 151 0.308265 2 Br f 2
60 -0.168996 1 Gd f 0 62 -0.130805 1 Gd f 2
74 -0.081025 1 Gd f 0 76 -0.062776 1 Gd f 2
142 -0.060059 2 Br f 0 144 -0.046431 2 Br f 2
Vector 78 Occ=0.000000D+00 E= 6.738452D-01
MO Center= -1.6D-01, 2.0D-04, -1.8D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.830538 1 Gd f -1 148 0.557897 2 Br f -1
78 0.214561 1 Gd f -3 59 -0.206375 1 Gd f -1
146 0.144587 2 Br f -3 73 -0.108264 1 Gd f -1
141 -0.082361 2 Br f -1 57 -0.053344 1 Gd f -3
66 -0.053476 1 Gd f -1 9 -0.037691 1 Gd s
Vector 79 Occ=0.000000D+00 E= 7.119557D-01
MO Center= 6.8D-01, 3.7D-05, -3.7D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.083908 1 Gd s 99 -5.850515 2 Br s
26 5.463110 1 Gd px 113 5.103087 2 Br px
100 -3.118453 2 Br s 98 2.360786 2 Br s
56 1.774258 1 Gd d 2 138 -1.602736 2 Br d 2
96 1.589302 2 Br s 54 -1.024241 1 Gd d 0
Vector 80 Occ=0.000000D+00 E= 7.426386D-01
MO Center= 1.1D+00, -1.2D-05, 2.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.775543 2 Br f 0 151 0.590982 2 Br f 2
81 -0.394708 1 Gd f 0 83 -0.312655 1 Gd f 2
142 -0.095351 2 Br f 0 60 0.091938 1 Gd f 0
62 0.073341 1 Gd f 2 144 -0.073092 2 Br f 2
74 0.035330 1 Gd f 0 76 0.027685 1 Gd f 2
Vector 81 Occ=0.000000D+00 E= 7.460718D-01
MO Center= 9.0D-01, -3.0D-04, 3.1D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.898604 2 Br f -1 80 -0.556834 1 Gd f -1
146 0.253994 2 Br f -3 59 0.135009 1 Gd f -1
78 -0.128405 1 Gd f -3 141 -0.109764 2 Br f -1
9 0.108110 1 Gd s 73 0.059260 1 Gd f -1
100 -0.058413 2 Br s 113 0.055775 2 Br px
Vector 82 Occ=0.000000D+00 E= 7.474105D-01
MO Center= 7.3D-01, 4.1D-04, -2.5D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -0.827514 1 Gd py 134 -0.781023 2 Br d -2
24 0.775296 1 Gd py 129 0.729346 2 Br d -2
21 -0.635605 1 Gd py 146 0.634380 2 Br f -3
78 0.446197 1 Gd f -3 148 -0.194776 2 Br f -1
47 -0.179139 1 Gd d -2 30 0.169134 1 Gd py
Vector 83 Occ=0.000000D+00 E= 7.474461D-01
MO Center= 7.3D-01, -6.7D-05, -2.1D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.828916 1 Gd pz 137 0.781579 2 Br d 1
25 0.776888 1 Gd pz 132 -0.729488 2 Br d 1
22 -0.636795 1 Gd pz 151 0.531336 2 Br f 2
149 -0.397400 2 Br f 0 83 0.357183 1 Gd f 2
81 -0.283702 1 Gd f 0 50 0.179174 1 Gd d 1
Vector 84 Occ=0.000000D+00 E= 7.883761D-01
MO Center= 1.0D+00, 1.5D-04, -5.0D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.406692 1 Gd s 26 4.001124 1 Gd px
100 -3.800029 2 Br s 113 3.716317 2 Br px
99 -3.131908 2 Br s 7 1.657558 1 Gd s
138 -1.505482 2 Br d 2 8 -1.341197 1 Gd s
116 1.240336 2 Br px 56 1.231767 1 Gd d 2
Vector 85 Occ=0.000000D+00 E= 8.423774D-01
MO Center= -8.8D-01, 4.1D-04, -9.1D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.723493 1 Gd pz 22 -2.040680 1 Gd pz
28 -1.914364 1 Gd pz 31 0.623851 1 Gd pz
115 0.577171 2 Br pz 55 0.426647 1 Gd d 1
83 -0.399861 1 Gd f 2 137 0.332947 2 Br d 1
81 0.310484 1 Gd f 0 13 -0.296960 1 Gd pz
Vector 86 Occ=0.000000D+00 E= 8.424131D-01
MO Center= -8.8D-01, -3.2D-03, 1.2D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.723778 1 Gd py 21 -2.041009 1 Gd py
27 -1.914805 1 Gd py 30 0.623908 1 Gd py
114 0.577387 2 Br py 78 -0.490249 1 Gd f -3
52 -0.426850 1 Gd d -2 134 -0.333386 2 Br d -2
12 -0.297000 1 Gd py 18 0.140283 1 Gd py
Vector 87 Occ=0.000000D+00 E= 8.644729D-01
MO Center= -1.5D+00, 2.5D-03, 1.2D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.730073 1 Gd px 26 -2.311413 1 Gd px
20 -1.840661 1 Gd px 7 1.667635 1 Gd s
8 -1.087467 1 Gd s 99 0.735579 2 Br s
6 -0.701480 1 Gd s 56 -0.584062 1 Gd d 2
10 -0.508361 1 Gd s 29 0.436028 1 Gd px
Vector 88 Occ=0.000000D+00 E= 8.696043D-01
MO Center= 4.4D-01, -4.5D-04, -3.2D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.911320 2 Br f -2 79 0.801291 1 Gd f -2
135 -0.278570 2 Br d -1 53 0.272686 1 Gd d -1
58 -0.168886 1 Gd f -2 130 0.100354 2 Br d -1
140 -0.081595 2 Br f -2 86 -0.069938 1 Gd g -3
72 -0.055623 1 Gd f -2 48 -0.052027 1 Gd d -1
Vector 89 Occ=0.000000D+00 E= 8.698905D-01
MO Center= 4.4D-01, 3.3D-04, -3.0D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.721897 2 Br f 1 82 0.630883 1 Gd f 1
152 0.554929 2 Br f 3 84 0.495031 1 Gd f 3
136 0.241871 2 Br d 0 54 -0.233257 1 Gd d 0
56 -0.141681 1 Gd d 2 138 0.138302 2 Br d 2
61 -0.132880 1 Gd f 1 63 -0.104552 1 Gd f 3
Vector 90 Occ=0.000000D+00 E= 1.032350D+00
MO Center= -4.0D-01, 8.1D-05, -1.1D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.383234 1 Gd s 99 -4.553599 2 Br s
26 3.797381 1 Gd px 113 3.199237 2 Br px
100 -2.226783 2 Br s 56 2.053317 1 Gd d 2
8 -1.872283 1 Gd s 7 1.388106 1 Gd s
54 -1.185374 1 Gd d 0 98 1.127029 2 Br s
Vector 91 Occ=0.000000D+00 E= 1.089260D+00
MO Center= 2.2D-01, -5.7D-04, -3.3D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.202029 2 Br py 146 -1.166331 2 Br f -3
52 1.147555 1 Gd d -2 134 1.118896 2 Br d -2
78 1.028049 1 Gd f -3 24 0.835299 1 Gd py
27 0.718363 1 Gd py 21 -0.666716 1 Gd py
111 0.308692 2 Br py 148 0.301239 2 Br f -1
Vector 92 Occ=0.000000D+00 E= 1.089300D+00
MO Center= 2.2D-01, 5.7D-04, -2.3D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.202116 2 Br pz 55 1.147660 1 Gd d 1
137 1.118923 2 Br d 1 151 0.952291 2 Br f 2
83 -0.839584 1 Gd f 2 25 -0.834952 1 Gd pz
149 -0.737537 2 Br f 0 28 -0.718599 1 Gd pz
22 0.666453 1 Gd pz 81 0.650326 1 Gd f 0
Vector 93 Occ=0.000000D+00 E= 1.441606D+00
MO Center= 4.9D-01, 4.4D-05, 1.1D-06, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.454601 1 Gd s 113 5.076605 2 Br px
100 -4.607274 2 Br s 7 -3.527031 1 Gd s
26 3.471325 1 Gd px 8 3.128684 1 Gd s
99 -3.069613 2 Br s 23 2.256598 1 Gd px
138 -1.888878 2 Br d 2 56 1.341389 1 Gd d 2
Vector 94 Occ=0.000000D+00 E= 1.665319D+00
MO Center= -8.1D-01, -2.8D-04, 4.8D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.830468 1 Gd g 3 90 0.526386 1 Gd g 1
112 -0.348288 2 Br pz 106 -0.283221 2 Br pz
109 0.281412 2 Br pz 115 0.265876 2 Br pz
142 0.144430 2 Br f 0 28 -0.100028 1 Gd pz
55 0.096598 1 Gd d 1 149 -0.086813 2 Br f 0
Vector 95 Occ=0.000000D+00 E= 1.665731D+00
MO Center= 3.6D-01, -1.1D-04, -9.3D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.682244 2 Br py 105 1.367916 2 Br py
108 -1.359231 2 Br py 114 -1.282080 2 Br py
85 0.689028 1 Gd g -4 146 -0.557270 2 Br f -3
27 0.480930 1 Gd py 52 0.462896 1 Gd d -2
134 0.407713 2 Br d -2 139 0.302554 2 Br f -3
Vector 96 Occ=0.000000D+00 E= 1.665733D+00
MO Center= 3.1D-01, 7.6D-05, -2.1D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.647205 2 Br pz 106 1.339423 2 Br pz
109 -1.330920 2 Br pz 115 -1.255311 2 Br pz
90 0.682412 1 Gd g 1 28 0.470757 1 Gd pz
55 -0.453114 1 Gd d 1 151 -0.447686 2 Br f 2
137 -0.399177 2 Br d 1 149 0.342134 2 Br f 0
Vector 97 Occ=0.000000D+00 E= 1.667851D+00
MO Center= -9.0D-01, 1.2D-04, 1.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.912184 1 Gd g -1 86 0.408449 1 Gd g -3
Vector 98 Occ=0.000000D+00 E= 1.667894D+00
MO Center= -8.9D-01, -1.2D-04, 1.2D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.755576 1 Gd g 0 91 0.650207 1 Gd g 2
111 0.064363 2 Br py 93 0.056317 1 Gd g 4
113 -0.053796 2 Br px 105 0.052437 2 Br py
108 -0.052356 2 Br py 114 -0.045855 2 Br py
7 0.040611 1 Gd s 8 -0.039415 1 Gd s
Vector 99 Occ=0.000000D+00 E= 1.668587D+00
MO Center= -8.5D-02, 8.0D-04, 2.1D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.231386 2 Br px 7 -0.922617 1 Gd s
8 0.895317 1 Gd s 9 0.831928 1 Gd s
99 -0.833912 2 Br s 110 -0.707709 2 Br px
107 0.700126 2 Br px 133 -0.673692 2 Br d 2
23 0.667184 1 Gd px 104 -0.650457 2 Br px
Vector 100 Occ=0.000000D+00 E= 1.670714D+00
MO Center= -8.5D-01, -2.1D-04, 7.9D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.919979 1 Gd g -2 85 0.363154 1 Gd g -4
141 -0.135451 2 Br f -1 113 -0.090056 2 Br px
7 0.072201 1 Gd s 8 -0.071751 1 Gd s
23 -0.058922 1 Gd px 110 0.057684 2 Br px
99 0.056691 2 Br s 91 0.056003 1 Gd g 2
Vector 101 Occ=0.000000D+00 E= 1.701623D+00
MO Center= -5.8D-01, -2.0D-03, 1.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.873487 1 Gd g -3 88 -0.395942 1 Gd g -1
125 -0.382713 2 Br d -1 130 0.309143 2 Br d -1
135 -0.184034 2 Br d -1 140 0.139051 2 Br f -2
147 0.139708 2 Br f -2 120 0.122089 2 Br d -1
53 0.066579 1 Gd d -1 79 0.048014 1 Gd f -2
Vector 102 Occ=0.000000D+00 E= 1.701876D+00
MO Center= -5.8D-01, 1.9D-03, 1.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.641141 1 Gd g 4 91 0.519211 1 Gd g 2
89 -0.488787 1 Gd g 0 126 -0.332101 2 Br d 0
131 0.268493 2 Br d 0 128 -0.191292 2 Br d 2
136 -0.159424 2 Br d 0 133 0.154301 2 Br d 2
143 -0.110164 2 Br f 1 150 -0.110009 2 Br f 1
Vector 103 Occ=0.000000D+00 E= 1.805436D+00
MO Center= 1.0D+00, -3.8D-04, 4.2D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.071980 2 Br pz 109 -1.683738 2 Br pz
106 1.667474 2 Br pz 115 -0.899859 2 Br pz
118 0.481422 2 Br pz 45 0.420786 1 Gd d 1
90 -0.399200 1 Gd g 1 151 0.398237 2 Br f 2
144 -0.369243 2 Br f 2 55 0.351729 1 Gd d 1
Vector 104 Occ=0.000000D+00 E= 1.805447D+00
MO Center= 1.0D+00, 5.8D-04, -4.0D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.071929 2 Br py 108 -1.683693 2 Br py
105 1.667433 2 Br py 114 -0.899896 2 Br py
85 -0.497768 1 Gd g -4 146 0.487727 2 Br f -3
117 0.481408 2 Br py 139 -0.452157 2 Br f -3
42 -0.420577 1 Gd d -2 52 -0.351610 1 Gd d -2
Vector 105 Occ=0.000000D+00 E= 1.812577D+00
MO Center= 7.3D-01, -1.6D-04, -4.1D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.504948 2 Br px 113 -2.131089 2 Br px
104 1.906537 2 Br px 107 -1.738646 2 Br px
9 -1.465757 1 Gd s 100 1.347876 2 Br s
26 -0.939008 1 Gd px 46 0.773475 1 Gd d 2
51 -0.570160 1 Gd d 2 138 0.455257 2 Br d 2
Vector 106 Occ=0.000000D+00 E= 1.881245D+00
MO Center= 6.6D-01, 3.0D-04, 1.2D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.229702 2 Br d 1 132 -1.221635 2 Br d 1
45 -1.005113 1 Gd d 1 50 0.764619 1 Gd d 1
137 0.434572 2 Br d 1 55 -0.378875 1 Gd d 1
122 -0.361248 2 Br d 1 115 -0.281397 2 Br pz
112 0.274729 2 Br pz 35 0.249525 1 Gd d 1
Vector 107 Occ=0.000000D+00 E= 1.881280D+00
MO Center= 6.6D-01, -4.2D-04, -2.7D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.229665 2 Br d -2 129 -1.221645 2 Br d -2
42 -1.004905 1 Gd d -2 47 0.764401 1 Gd d -2
134 0.434536 2 Br d -2 52 -0.378835 1 Gd d -2
119 -0.361231 2 Br d -2 114 0.281234 2 Br py
111 -0.274357 2 Br py 32 0.249471 1 Gd d -2
Vector 108 Occ=0.000000D+00 E= 1.900057D+00
MO Center= 9.6D-01, -1.2D-03, -5.9D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.355843 2 Br d -1 130 -1.319105 2 Br d -1
43 0.777389 1 Gd d -1 48 -0.609218 1 Gd d -1
135 0.497622 2 Br d -1 120 -0.397604 2 Br d -1
86 0.239868 1 Gd g -3 33 -0.184704 1 Gd d -1
53 0.185375 1 Gd d -1 38 -0.178838 1 Gd d -1
Vector 109 Occ=0.000000D+00 E= 1.900152D+00
MO Center= 9.6D-01, 1.4D-03, -4.8D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.175379 2 Br d 0 131 -1.143628 2 Br d 0
128 0.678308 2 Br d 2 44 0.670443 1 Gd d 0
133 -0.660066 2 Br d 2 49 -0.525507 1 Gd d 0
136 0.431667 2 Br d 0 46 0.387071 1 Gd d 2
121 -0.344672 2 Br d 0 51 -0.303313 1 Gd d 2
Vector 110 Occ=0.000000D+00 E= 1.946796D+00
MO Center= 1.6D+00, 9.7D-06, 6.3D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.143016 2 Br f 0 144 0.884681 2 Br f 2
149 -0.762691 2 Br f 0 151 -0.590191 2 Br f 2
92 -0.093286 1 Gd g 3 90 -0.082233 1 Gd g 1
74 0.037593 1 Gd f 0 76 0.029114 1 Gd f 2
Vector 111 Occ=0.000000D+00 E= 1.946951D+00
MO Center= 1.6D+00, -8.0D-05, 5.7D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.399288 2 Br f -1 148 -0.933883 2 Br f -1
139 0.361855 2 Br f -3 146 -0.241599 2 Br f -3
87 0.118464 1 Gd g -2 85 0.044751 1 Gd g -4
73 0.041693 1 Gd f -1
Vector 112 Occ=0.000000D+00 E= 1.957268D+00
MO Center= 1.3D+00, 1.9D-05, 1.1D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.877106 2 Br d 2 128 0.846745 2 Br d 2
138 0.850731 2 Br d 2 9 -0.789373 1 Gd s
100 0.763085 2 Br s 8 -0.742276 1 Gd s
145 -0.743147 2 Br f 3 46 0.722655 1 Gd d 2
152 0.710415 2 Br f 3 51 -0.669525 1 Gd d 2
Vector 113 Occ=0.000000D+00 E= 1.960259D+00
MO Center= -1.4D-01, -1.1D-03, 1.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.430168 1 Gd d -1 48 -1.166269 1 Gd d -1
130 0.729932 2 Br d -1 125 -0.704815 2 Br d -1
53 0.490907 1 Gd d -1 140 -0.459090 2 Br f -2
135 -0.378641 2 Br d -1 33 -0.338573 1 Gd d -1
38 -0.322552 1 Gd d -1 147 0.308620 2 Br f -2
Vector 114 Occ=0.000000D+00 E= 1.960437D+00
MO Center= -1.4D-01, 1.0D-03, 1.3D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.235682 1 Gd d 0 49 -1.007560 1 Gd d 0
46 0.720101 1 Gd d 2 131 0.632876 2 Br d 0
126 -0.610896 2 Br d 0 51 -0.587819 1 Gd d 2
54 0.424062 1 Gd d 0 143 0.369717 2 Br f 1
133 0.357566 2 Br d 2 128 -0.345238 2 Br d 2
Vector 115 Occ=0.000000D+00 E= 1.977430D+00
MO Center= 1.4D+00, -7.9D-04, 4.7D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.395469 2 Br f -2 147 -1.032833 2 Br f -2
43 0.483829 1 Gd d -1 48 -0.392438 1 Gd d -1
86 -0.183967 1 Gd g -3 125 -0.184038 2 Br d -1
130 0.182123 2 Br d -1 33 -0.112890 1 Gd d -1
38 -0.109692 1 Gd d -1 72 -0.106402 1 Gd f -2
Vector 116 Occ=0.000000D+00 E= 1.977487D+00
MO Center= 1.4D+00, 1.0D-03, 6.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.101888 2 Br f 1 145 0.854301 2 Br f 3
150 -0.815552 2 Br f 1 152 -0.632478 2 Br f 3
44 -0.422246 1 Gd d 0 49 0.342525 1 Gd d 0
46 -0.244326 1 Gd d 2 51 0.198277 1 Gd d 2
126 0.160748 2 Br d 0 131 -0.159075 2 Br d 0
Vector 117 Occ=0.000000D+00 E= 2.079472D+00
MO Center= 1.2D+00, -2.3D-04, -4.0D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.123477 2 Br f 2 151 -1.054590 2 Br f 2
142 -0.869591 2 Br f 0 149 0.816386 2 Br f 0
50 -0.770440 1 Gd d 1 45 0.724735 1 Gd d 1
115 -0.543485 2 Br pz 28 0.394689 1 Gd pz
137 -0.391431 2 Br d 1 112 0.314759 2 Br pz
Vector 118 Occ=0.000000D+00 E= 2.079488D+00
MO Center= 1.2D+00, 3.3D-04, 8.7D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.375484 2 Br f -3 146 -1.291169 2 Br f -3
47 0.770336 1 Gd d -2 42 -0.724668 1 Gd d -2
114 -0.543550 2 Br py 27 0.394760 1 Gd py
134 0.391586 2 Br d -2 141 -0.355667 2 Br f -1
148 0.333775 2 Br f -1 111 0.314917 2 Br py
Vector 119 Occ=0.000000D+00 E= 2.113458D+00
MO Center= 8.3D-01, -1.0D-04, 1.0D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.573379 1 Gd s 7 1.556080 1 Gd s
113 -1.516033 2 Br px 9 -1.424079 1 Gd s
23 -1.349474 1 Gd px 100 1.281517 2 Br s
133 1.102958 2 Br d 2 152 0.933609 2 Br f 3
128 -0.901612 2 Br d 2 99 0.889981 2 Br s
Vector 120 Occ=0.000000D+00 E= 2.172167D+00
MO Center= 2.7D-01, 3.9D-04, -7.1D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.234724 2 Br d 1 45 -1.081228 1 Gd d 1
50 1.000677 1 Gd d 1 127 -0.959100 2 Br d 1
137 -0.684316 2 Br d 1 112 0.646839 2 Br pz
106 0.501627 2 Br pz 109 -0.494953 2 Br pz
55 -0.466388 1 Gd d 1 115 -0.376768 2 Br pz
Vector 121 Occ=0.000000D+00 E= 2.172179D+00
MO Center= 2.7D-01, -4.7D-04, 1.1D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.234432 2 Br d -2 42 -1.081488 1 Gd d -2
47 1.000869 1 Gd d -2 124 -0.958916 2 Br d -2
134 -0.684339 2 Br d -2 111 -0.646657 2 Br py
105 -0.501486 2 Br py 108 0.494806 2 Br py
52 -0.466633 1 Gd d -2 85 0.410038 1 Gd g -4
Vector 122 Occ=0.000000D+00 E= 2.408001D+00
MO Center= -8.9D-01, -1.0D-05, 6.1D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.048687 1 Gd f 0 76 0.812661 1 Gd f 2
81 -0.557590 1 Gd f 0 83 -0.432249 1 Gd f 2
60 -0.338974 1 Gd f 0 62 -0.262665 1 Gd f 2
67 -0.218895 1 Gd f 0 69 -0.169585 1 Gd f 2
149 0.065252 2 Br f 0 142 -0.060716 2 Br f 0
Vector 123 Occ=0.000000D+00 E= 2.443319D+00
MO Center= -8.9D-01, 4.0D-04, 6.1D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.287352 1 Gd f -1 80 -0.677275 1 Gd f -1
59 -0.417999 1 Gd f -1 71 0.332672 1 Gd f -3
66 -0.281278 1 Gd f -1 78 -0.175191 1 Gd f -3
57 -0.108006 1 Gd f -3 148 0.076330 2 Br f -1
64 -0.072577 1 Gd f -3 141 -0.069643 2 Br f -1
Vector 124 Occ=0.000000D+00 E= 2.460481D+00
MO Center= -8.6D-01, -3.2D-04, 4.7D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.338412 1 Gd f -2 79 -0.794874 1 Gd f -2
58 -0.423850 1 Gd f -2 147 -0.309544 2 Br f -2
65 -0.272630 1 Gd f -2 140 0.210667 2 Br f -2
135 0.101542 2 Br d -1 53 -0.092687 1 Gd d -1
86 -0.081632 1 Gd g -3 125 -0.038815 2 Br d -1
Vector 125 Occ=0.000000D+00 E= 2.460720D+00
MO Center= -8.6D-01, 4.3D-05, 4.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.058917 1 Gd f 1 77 0.817717 1 Gd f 3
82 -0.629156 1 Gd f 1 84 -0.485638 1 Gd f 3
61 -0.335301 1 Gd f 1 63 -0.258987 1 Gd f 3
150 -0.244020 2 Br f 1 68 -0.215418 1 Gd f 1
152 -0.190124 2 Br f 3 70 -0.166760 1 Gd f 3
Vector 126 Occ=0.000000D+00 E= 2.621057D+00
MO Center= -8.4D-01, 6.8D-04, 3.6D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.333900 1 Gd f -3 78 -1.128983 1 Gd f -3
27 -0.528178 1 Gd py 52 -0.529567 1 Gd d -2
129 -0.522083 2 Br d -2 114 0.509242 2 Br py
146 0.427923 2 Br f -3 57 -0.391264 1 Gd f -3
73 -0.344638 1 Gd f -1 134 -0.323940 2 Br d -2
Vector 127 Occ=0.000000D+00 E= 2.621456D+00
MO Center= -8.4D-01, -4.7D-04, -7.4D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.089170 1 Gd f 2 83 -0.921613 1 Gd f 2
74 -0.844072 1 Gd f 0 81 0.714111 1 Gd f 0
28 -0.528197 1 Gd pz 55 0.529589 1 Gd d 1
132 0.521718 2 Br d 1 115 0.509273 2 Br pz
151 0.349296 2 Br f 2 137 0.324046 2 Br d 1
Vector 128 Occ=0.000000D+00 E= 2.630416D+00
MO Center= 1.0D-01, -2.0D-04, 7.8D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.701442 2 Br s 110 1.641550 2 Br px
23 1.438771 1 Gd px 99 -1.425875 2 Br s
7 -1.291054 1 Gd s 133 -1.259028 2 Br d 2
104 1.229475 2 Br px 107 -1.211779 2 Br px
8 1.198186 1 Gd s 51 1.180677 1 Gd d 2
Vector 129 Occ=0.000000D+00 E= 2.744628D+00
MO Center= -2.5D-01, 8.1D-06, 2.7D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.905856 2 Br s 9 -2.929752 1 Gd s
26 -2.524483 1 Gd px 110 -1.807127 2 Br px
98 -1.646285 2 Br s 96 -1.607454 2 Br s
113 -1.265872 2 Br px 104 -1.195005 2 Br px
56 -1.135402 1 Gd d 2 84 1.112579 1 Gd f 3
Vector 130 Occ=0.000000D+00 E= 3.725577D+00
MO Center= 1.1D+00, -2.8D-04, -5.7D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 8.036568 2 Br s 98 7.927764 2 Br s
99 -7.575102 2 Br s 9 5.626138 1 Gd s
113 4.664415 2 Br px 97 -4.440918 2 Br s
26 3.772088 1 Gd px 95 2.471858 2 Br s
100 -1.801953 2 Br s 138 -1.454354 2 Br d 2
Vector 131 Occ=0.000000D+00 E= 3.788748D+00
MO Center= -9.1D-01, 2.6D-04, 7.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.420787 1 Gd pz 19 -3.983748 1 Gd pz
25 -2.345087 1 Gd pz 13 -1.276434 1 Gd pz
28 0.738024 1 Gd pz 16 -0.322047 1 Gd pz
31 -0.270948 1 Gd pz 132 0.144339 2 Br d 1
151 0.117007 2 Br f 2 149 -0.090615 2 Br f 0
Vector 132 Occ=0.000000D+00 E= 3.788908D+00
MO Center= -9.1D-01, -1.4D-04, -1.5D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.420733 1 Gd py 18 -3.983748 1 Gd py
24 -2.345035 1 Gd py 12 -1.276446 1 Gd py
27 0.738023 1 Gd py 15 -0.322050 1 Gd py
30 -0.270940 1 Gd py 129 -0.144319 2 Br d -2
146 0.143273 2 Br f -3 78 -0.108006 1 Gd f -3
Vector 133 Occ=0.000000D+00 E= 3.981178D+00
MO Center= -1.0D+00, 1.2D-04, -3.3D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.878220 1 Gd px 17 -3.998371 1 Gd px
23 -2.993264 1 Gd px 96 1.350077 2 Br s
98 1.240397 2 Br s 11 -1.221700 1 Gd px
97 -1.142462 2 Br s 110 -1.076701 2 Br px
104 -0.691257 2 Br px 9 -0.682237 1 Gd s
Vector 134 Occ=0.000000D+00 E= 7.247368D+00
MO Center= -9.0D-01, -5.9D-05, -1.2D-06, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.259075 1 Gd f 0 69 0.977847 1 Gd f 2
74 -0.868532 1 Gd f 0 60 -0.695570 1 Gd f 0
76 -0.674671 1 Gd f 2 62 -0.540143 1 Gd f 2
81 0.278782 1 Gd f 0 83 0.216803 1 Gd f 2
Vector 135 Occ=0.000000D+00 E= 7.282292D+00
MO Center= -9.0D-01, -6.8D-04, -1.5D-06, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.272220 1 Gd f 1 70 0.969835 1 Gd f 3
75 -0.891728 1 Gd f 1 61 -0.700048 1 Gd f 1
77 -0.678715 1 Gd f 3 63 -0.534103 1 Gd f 3
82 0.309707 1 Gd f 1 84 0.233817 1 Gd f 3
150 0.065686 2 Br f 1 152 0.051139 2 Br f 3
Vector 136 Occ=0.000000D+00 E= 7.282499D+00
MO Center= -9.0D-01, 8.8D-04, -9.9D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.600065 1 Gd f -2 72 -1.120816 1 Gd f -2
58 -0.880782 1 Gd f -2 79 0.388071 1 Gd f -2
147 0.083264 2 Br f -2 135 -0.045646 2 Br d -1
140 -0.036379 2 Br f -2 38 0.033802 1 Gd d -1
53 0.028916 1 Gd d -1
Vector 137 Occ=0.000000D+00 E= 7.325622D+00
MO Center= -9.0D-01, -2.1D-04, -1.9D-06, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.534573 1 Gd f -1 73 -1.053440 1 Gd f -1
59 -0.854396 1 Gd f -1 64 0.409714 1 Gd f -3
80 0.337339 1 Gd f -1 71 -0.281997 1 Gd f -3
57 -0.227830 1 Gd f -3 78 0.091616 1 Gd f -3
68 0.084787 1 Gd f 1 9 0.081428 1 Gd s
Vector 138 Occ=0.000000D+00 E= 7.367917D+00
MO Center= -9.4D-01, -1.9D-04, -2.0D-07, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.563587 1 Gd f -3 71 -1.155888 1 Gd f -3
57 -0.845648 1 Gd f -3 78 0.522096 1 Gd f -3
66 -0.416984 1 Gd f -1 73 0.307530 1 Gd f -1
52 0.269085 1 Gd d -2 114 -0.252657 2 Br py
27 0.229188 1 Gd py 59 0.225802 1 Gd f -1
Vector 139 Occ=0.000000D+00 E= 7.369739D+00
MO Center= -9.4D-01, 4.6D-04, -2.0D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.278003 1 Gd f 2 67 -0.992247 1 Gd f 0
76 -0.944561 1 Gd f 2 74 0.733242 1 Gd f 0
62 -0.691470 1 Gd f 2 60 0.536919 1 Gd f 0
83 0.426462 1 Gd f 2 81 -0.330850 1 Gd f 0
55 -0.269173 1 Gd d 1 115 -0.252596 2 Br pz
Vector 140 Occ=0.000000D+00 E= 7.413838D+00
MO Center= -1.0D+00, -2.5D-04, -6.0D-07, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.504754 1 Gd s 9 1.453056 1 Gd s
70 -1.254620 1 Gd f 3 26 1.227059 1 Gd px
5 -1.160242 1 Gd s 99 -1.069427 2 Br s
68 0.954030 1 Gd f 1 77 0.952807 1 Gd f 3
100 -0.928830 2 Br s 113 0.920768 2 Br px
Vector 141 Occ=0.000000D+00 E= 7.570367D+00
MO Center= -7.9D-01, 2.9D-04, 1.8D-06, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.446125 1 Gd s 5 -5.595669 1 Gd s
7 -5.107744 1 Gd s 8 2.548663 1 Gd s
4 1.824530 1 Gd s 3 -1.186454 1 Gd s
41 -1.144663 1 Gd d 2 113 0.887590 2 Br px
46 0.829410 1 Gd d 2 98 0.715278 2 Br s
Vector 142 Occ=0.000000D+00 E= 7.625132D+00
MO Center= -9.0D-01, -1.7D-04, 3.7D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.357609 1 Gd d 0 44 -1.789208 1 Gd d 0
41 1.363170 1 Gd d 2 34 -1.191970 1 Gd d 0
46 -1.034466 1 Gd d 2 36 -0.689202 1 Gd d 2
49 0.620989 1 Gd d 0 51 0.358849 1 Gd d 2
37 -0.282304 1 Gd d -2 42 0.218930 1 Gd d -2
Vector 143 Occ=0.000000D+00 E= 7.625687D+00
MO Center= -9.0D-01, 5.7D-06, 4.4D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.728435 1 Gd d -1 43 -2.070518 1 Gd d -1
33 -1.379531 1 Gd d -1 48 0.718490 1 Gd d -1
40 0.226477 1 Gd d 1 53 -0.209750 1 Gd d -1
45 -0.175622 1 Gd d 1 35 -0.113222 1 Gd d 1
50 0.065997 1 Gd d 1 135 0.039221 2 Br d -1
Vector 144 Occ=0.000000D+00 E= 7.658159D+00
MO Center= -8.5D-01, -1.7D-03, 5.9D-06, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.744717 1 Gd d 1 45 -2.125844 1 Gd d 1
35 -1.374318 1 Gd d 1 50 0.798130 1 Gd d 1
38 -0.224280 1 Gd d -1 55 -0.205881 1 Gd d 1
43 0.169992 1 Gd d -1 132 0.140366 2 Br d 1
69 -0.114459 1 Gd f 2 33 0.113575 1 Gd d -1
Vector 145 Occ=0.000000D+00 E= 7.658518D+00
MO Center= -8.5D-01, 1.6D-03, 8.0D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.739651 1 Gd d -2 42 -2.121880 1 Gd d -2
32 -1.371808 1 Gd d -2 47 0.796628 1 Gd d -2
39 0.238529 1 Gd d 0 52 -0.205654 1 Gd d -2
44 -0.180855 1 Gd d 0 41 0.146447 1 Gd d 2
129 0.140028 2 Br d -2 64 0.138873 1 Gd f -3
Vector 146 Occ=0.000000D+00 E= 7.976342D+00
MO Center= -7.3D-01, -2.0D-05, 1.1D-06, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.928982 1 Gd s 7 -3.629103 1 Gd s
5 -3.599148 1 Gd s 41 2.123958 1 Gd d 2
8 1.809934 1 Gd s 46 -1.810320 1 Gd d 2
99 -1.363325 2 Br s 39 -1.226522 1 Gd d 0
23 1.187410 1 Gd px 4 1.144821 1 Gd s
Vector 147 Occ=0.000000D+00 E= 3.572877D+01
MO Center= -9.0D-01, 1.3D-05, -6.0D-07, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.593364 1 Gd pz 16 1.571875 1 Gd pz
22 -1.326724 1 Gd pz 25 0.615233 1 Gd pz
13 -0.546832 1 Gd pz 28 -0.198416 1 Gd pz
31 0.073484 1 Gd pz
Vector 148 Occ=0.000000D+00 E= 3.572887D+01
MO Center= -9.0D-01, -1.2D-04, 7.7D-07, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.593276 1 Gd py 15 1.571787 1 Gd py
21 -1.326649 1 Gd py 24 0.615198 1 Gd py
12 -0.546798 1 Gd py 27 -0.198406 1 Gd py
30 0.073480 1 Gd py 146 -0.029373 2 Br f -3
Vector 149 Occ=0.000000D+00 E= 3.580263D+01
MO Center= -9.2D-01, 1.1D-04, 2.7D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.690852 1 Gd px 14 1.579963 1 Gd px
20 -1.530549 1 Gd px 23 0.852304 1 Gd px
11 -0.529123 1 Gd px 9 0.486950 1 Gd s
99 -0.369754 2 Br s 113 0.327347 2 Br px
100 -0.256953 2 Br s 7 -0.185249 1 Gd s
Vector 150 Occ=0.000000D+00 E= 6.259930D+01
MO Center= -8.9D-01, -4.5D-07, -9.7D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.455228 1 Gd s 4 -7.949018 1 Gd s
5 5.198852 1 Gd s 2 -5.051267 1 Gd s
6 -4.443373 1 Gd s 7 2.172376 1 Gd s
8 -0.968491 1 Gd s 113 -0.358167 2 Br px
99 0.350380 2 Br s 23 -0.278659 1 Gd px
Vector 151 Occ=0.000000D+00 E= 2.241753D+02
MO Center= -9.0D-01, -4.2D-10, 7.6D-10, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 14.071330 1 Gd s 2 -8.559671 1 Gd s
4 -6.200686 1 Gd s 5 2.505844 1 Gd s
6 -1.999267 1 Gd s 7 0.951864 1 Gd s
8 -0.424224 1 Gd s 113 -0.155267 2 Br px
99 0.150144 2 Br s 23 -0.119317 1 Gd px
Vector 152 Occ=0.000000D+00 E= 5.330178D+02
MO Center= -9.0D-01, 1.9D-09, 1.3D-10, r^2= 1.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 13.685401 1 Gd s 2 -10.823664 1 Gd s
4 -4.748944 1 Gd s 5 1.702184 1 Gd s
6 -1.347914 1 Gd s 1 1.093619 1 Gd s
7 0.641987 1 Gd s 8 -0.286687 1 Gd s
113 -0.104848 2 Br px 99 0.101135 2 Br s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.809988D+02
MO Center= 1.6D+00, -3.3D-12, -1.2D-11, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.999977 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.180437D+01
MO Center= 1.6D+00, -8.2D-09, -2.1D-08, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.004771 2 Br s
Vector 3 Occ=1.000000D+00 E=-5.571641D+01
MO Center= 1.6D+00, -1.2D-09, -6.5D-10, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.000197 2 Br px
Vector 4 Occ=1.000000D+00 E=-5.571615D+01
MO Center= 1.6D+00, -1.2D-10, 1.9D-08, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.000137 2 Br pz
Vector 5 Occ=1.000000D+00 E=-5.571615D+01
MO Center= 1.6D+00, 8.1D-09, -7.0D-10, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.000136 2 Br py
Vector 6 Occ=1.000000D+00 E=-1.359381D+01
MO Center= -9.0D-01, 8.1D-07, 8.1D-07, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.053692 1 Gd s 5 -0.975565 1 Gd s
3 -0.603687 1 Gd s 6 -0.412686 1 Gd s
2 0.166115 1 Gd s 1 -0.028229 1 Gd s
Vector 7 Occ=1.000000D+00 E=-9.398955D+00
MO Center= -9.0D-01, 1.7D-04, 3.7D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.735235 1 Gd pz 16 0.276939 1 Gd pz
19 -0.078993 1 Gd pz
Vector 8 Occ=1.000000D+00 E=-9.398733D+00
MO Center= -9.0D-01, -1.7D-04, -3.7D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.735181 1 Gd py 15 0.276918 1 Gd py
18 -0.078994 1 Gd py
Vector 9 Occ=1.000000D+00 E=-9.383236D+00
MO Center= -9.0D-01, -1.2D-06, 3.0D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.734719 1 Gd px 14 0.277354 1 Gd px
17 -0.079365 1 Gd px
Vector 10 Occ=1.000000D+00 E=-8.394939D+00
MO Center= 1.6D+00, -3.1D-07, -4.1D-07, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.942751 2 Br s 97 0.070820 2 Br s
Vector 11 Occ=1.000000D+00 E=-6.264382D+00
MO Center= 1.6D+00, -1.5D-07, -1.2D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.968591 2 Br px 107 0.055248 2 Br px
Vector 12 Occ=1.000000D+00 E=-6.263242D+00
MO Center= 1.6D+00, -7.4D-08, 2.1D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.969165 2 Br pz 109 0.054662 2 Br pz
Vector 13 Occ=1.000000D+00 E=-6.263241D+00
MO Center= 1.6D+00, 1.8D-07, -1.3D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.969165 2 Br py 108 0.054662 2 Br py
Vector 14 Occ=1.000000D+00 E=-4.912196D+00
MO Center= -9.0D-01, 1.4D-04, -5.0D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.605365 1 Gd d 0 36 0.361123 1 Gd d 2
39 0.255959 1 Gd d 0 41 0.152615 1 Gd d 2
32 0.134523 1 Gd d -2 44 0.068863 1 Gd d 0
37 0.056925 1 Gd d -2 46 0.041092 1 Gd d 2
Vector 15 Occ=1.000000D+00 E=-4.911123D+00
MO Center= -9.0D-01, -1.4D-04, -6.3D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.705635 1 Gd d -1 38 0.298664 1 Gd d -1
35 -0.129485 1 Gd d 1 43 0.080227 1 Gd d -1
40 -0.054782 1 Gd d 1
Vector 16 Occ=1.000000D+00 E=-4.903020D+00
MO Center= -9.0D-01, 1.1D-06, -1.9D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.615101 1 Gd d 2 34 -0.368876 1 Gd d 0
41 0.260650 1 Gd d 2 39 -0.156385 1 Gd d 0
46 0.069603 1 Gd d 2 44 -0.041733 1 Gd d 0
Vector 17 Occ=1.000000D+00 E=-4.889715D+00
MO Center= -9.0D-01, 6.0D-05, -4.9D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.704856 1 Gd d 1 40 0.299571 1 Gd d 1
33 0.129247 1 Gd d -1 45 0.080055 1 Gd d 1
38 0.054954 1 Gd d -1
Vector 18 Occ=1.000000D+00 E=-4.889040D+00
MO Center= -9.0D-01, -6.1D-05, -8.9D-08, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.703753 1 Gd d -2 37 0.299275 1 Gd d -2
34 -0.110571 1 Gd d 0 42 0.079904 1 Gd d -2
36 -0.076789 1 Gd d 2 39 -0.046978 1 Gd d 0
41 -0.032618 1 Gd d 2
Vector 19 Occ=1.000000D+00 E=-2.469089D+00
MO Center= 1.6D+00, 9.9D-09, -4.4D-09, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.836366 2 Br d 2 121 -0.483215 2 Br d 0
128 0.073671 2 Br d 2 126 -0.042564 2 Br d 0
Vector 20 Occ=1.000000D+00 E=-2.468560D+00
MO Center= 1.6D+00, -4.5D-08, 7.8D-08, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.966068 2 Br d 1 127 0.084810 2 Br d 1
Vector 21 Occ=1.000000D+00 E=-2.468560D+00
MO Center= 1.6D+00, 5.4D-08, -2.3D-08, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.966068 2 Br d -2 124 0.084810 2 Br d -2
Vector 22 Occ=1.000000D+00 E=-2.467597D+00
MO Center= 1.6D+00, 6.4D-08, 7.8D-08, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.836683 2 Br d 0 123 0.483398 2 Br d 2
126 0.073067 2 Br d 0 128 0.042215 2 Br d 2
Vector 23 Occ=1.000000D+00 E=-2.467597D+00
MO Center= 1.6D+00, -1.9D-08, 7.8D-08, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.966287 2 Br d -1 125 0.084385 2 Br d -1
Vector 24 Occ=1.000000D+00 E=-1.701863D+00
MO Center= -9.0D-01, -3.9D-05, -2.1D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.840616 1 Gd s 5 0.776515 1 Gd s
8 -0.559793 1 Gd s 4 -0.536839 1 Gd s
6 0.422579 1 Gd s 3 0.257438 1 Gd s
2 -0.051390 1 Gd s 1 0.035152 1 Gd s
Vector 25 Occ=1.000000D+00 E=-8.795678D-01
MO Center= -7.7D-01, -1.0D-05, -7.7D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.576866 1 Gd px 11 0.445242 1 Gd px
23 0.358004 1 Gd px 17 0.218138 1 Gd px
14 0.124901 1 Gd px 98 0.101179 2 Br s
99 0.054235 2 Br s 97 0.045542 2 Br s
110 -0.044180 2 Br px
Vector 26 Occ=1.000000D+00 E=-8.741790D-01
MO Center= -9.0D-01, -3.1D-03, 4.0D-05, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.608018 1 Gd pz 13 0.466068 1 Gd pz
25 0.366268 1 Gd pz 19 0.230252 1 Gd pz
16 0.130354 1 Gd pz
Vector 27 Occ=1.000000D+00 E=-8.740961D-01
MO Center= -9.0D-01, 3.1D-03, -3.6D-05, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.607941 1 Gd py 12 0.466010 1 Gd py
24 0.366274 1 Gd py 18 0.230206 1 Gd py
15 0.130337 1 Gd py
Vector 28 Occ=1.000000D+00 E=-6.747440D-01
MO Center= 1.5D+00, -1.7D-05, -9.5D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.582687 2 Br s 99 0.336101 2 Br s
97 0.290634 2 Br s 20 -0.159113 1 Gd px
11 -0.117853 1 Gd px 23 -0.094505 1 Gd px
7 -0.069062 1 Gd s 96 -0.066556 2 Br s
17 -0.061198 1 Gd px 113 -0.039868 2 Br px
Vector 29 Occ=1.000000D+00 E=-2.858291D-01
MO Center= 1.5D+00, -1.1D-05, 7.1D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.530124 2 Br px 113 0.341205 2 Br px
107 0.281510 2 Br px 7 0.191663 1 Gd s
20 0.133431 1 Gd px 51 -0.109689 1 Gd d 2
5 -0.092067 1 Gd s 11 0.090614 1 Gd px
6 -0.076762 1 Gd s 23 0.075790 1 Gd px
Vector 30 Occ=1.000000D+00 E=-2.702305D-01
MO Center= 1.5D+00, -1.4D-04, 7.6D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.532760 2 Br pz 115 0.334151 2 Br pz
109 0.284658 2 Br pz 50 -0.079003 1 Gd d 1
22 -0.053932 1 Gd pz 13 -0.031017 1 Gd pz
55 -0.030608 1 Gd d 1 35 0.029054 1 Gd d 1
Vector 31 Occ=1.000000D+00 E=-2.702229D-01
MO Center= 1.5D+00, 9.0D-05, -1.1D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.532785 2 Br py 114 0.334164 2 Br py
108 0.284673 2 Br py 47 0.078983 1 Gd d -2
21 -0.053923 1 Gd py 12 -0.031009 1 Gd py
52 0.030612 1 Gd d -2 32 -0.029044 1 Gd d -2
57 0.027362 1 Gd f -3
Vector 32 Occ=1.000000D+00 E=-1.375839D-01
MO Center= -9.0D-01, -3.8D-05, -4.5D-06, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.612548 1 Gd f -1 66 0.310436 1 Gd f -1
73 0.244819 1 Gd f -1 57 0.159492 1 Gd f -3
80 0.124629 1 Gd f -1 64 0.080767 1 Gd f -3
71 0.063727 1 Gd f -3 63 0.046462 1 Gd f 3
78 0.032393 1 Gd f -3
Vector 33 Occ=0.000000D+00 E=-7.418280D-02
MO Center= -7.5D-01, 2.4D-03, -6.6D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.446237 1 Gd s 63 0.434089 1 Gd f 3
61 -0.270487 1 Gd f 1 7 -0.231297 1 Gd s
70 0.223436 1 Gd f 3 10 0.202758 1 Gd s
77 0.183451 1 Gd f 3 8 -0.164953 1 Gd s
99 -0.158439 2 Br s 68 -0.139358 1 Gd f 1
Vector 34 Occ=0.000000D+00 E=-7.130626D-02
MO Center= -8.7D-01, -1.4D-03, -4.8D-05, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.475137 1 Gd f 2 60 -0.374445 1 Gd f 0
69 0.244935 1 Gd f 2 76 0.198612 1 Gd f 2
67 -0.192931 1 Gd f 0 74 -0.156471 1 Gd f 0
58 -0.130512 1 Gd f -2 83 0.110229 1 Gd f 2
81 -0.086804 1 Gd f 0 65 -0.067476 1 Gd f -2
Vector 35 Occ=0.000000D+00 E=-6.931043D-02
MO Center= -8.7D-01, 2.2D-03, -1.3D-05, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.552459 1 Gd f -3 64 0.285399 1 Gd f -3
71 0.231415 1 Gd f -3 61 0.188711 1 Gd f 1
59 -0.146937 1 Gd f -1 63 0.140556 1 Gd f 3
78 0.129041 1 Gd f -3 68 0.097641 1 Gd f 1
75 0.078727 1 Gd f 1 66 -0.075980 1 Gd f -1
Vector 36 Occ=0.000000D+00 E=-6.673886D-02
MO Center= -8.8D-01, -3.5D-03, -2.4D-04, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.459990 1 Gd f 1 63 0.335626 1 Gd f 3
68 0.238258 1 Gd f 1 57 -0.227367 1 Gd f -3
75 0.192390 1 Gd f 1 70 0.173523 1 Gd f 3
77 0.139598 1 Gd f 3 64 -0.117505 1 Gd f -3
82 0.112338 1 Gd f 1 71 -0.095361 1 Gd f -3
Vector 37 Occ=0.000000D+00 E=-6.668152D-02
MO Center= -8.8D-01, -5.7D-03, 1.4D-04, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.605708 1 Gd f -2 65 0.313676 1 Gd f -2
72 0.252868 1 Gd f -2 79 0.147356 1 Gd f -2
62 0.095961 1 Gd f 2 60 -0.087767 1 Gd f 0
69 0.049541 1 Gd f 2 67 -0.045276 1 Gd f 0
76 0.040254 1 Gd f 2 74 -0.036763 1 Gd f 0
Vector 38 Occ=0.000000D+00 E=-6.138891D-02
MO Center= -8.9D-01, 5.4D-03, 1.6D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.466930 1 Gd s 10 0.407472 1 Gd s
7 -0.336574 1 Gd s 61 0.247391 1 Gd f 1
63 -0.242913 1 Gd f 3 8 -0.185208 1 Gd s
51 -0.186098 1 Gd d 2 5 0.162866 1 Gd s
56 -0.138887 1 Gd d 2 6 0.133640 1 Gd s
Vector 39 Occ=0.000000D+00 E=-3.325023D-02
MO Center= -9.0D-01, -2.3D-03, -4.2D-04, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.481567 1 Gd f 0 62 0.381584 1 Gd f 2
67 0.252368 1 Gd f 0 74 0.205137 1 Gd f 0
69 0.200074 1 Gd f 2 76 0.162630 1 Gd f 2
81 0.127058 1 Gd f 0 83 0.100733 1 Gd f 2
Vector 40 Occ=0.000000D+00 E=-2.495019D-02
MO Center= -8.4D-01, -8.2D-03, 6.3D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.526064 1 Gd d -1 53 0.470451 1 Gd d -1
33 -0.196383 1 Gd d -1 43 0.189409 1 Gd d -1
135 0.085344 2 Br d -1 50 -0.048968 1 Gd d 1
38 -0.047853 1 Gd d -1 55 -0.042005 1 Gd d 1
Vector 41 Occ=0.000000D+00 E=-2.432512D-02
MO Center= -8.4D-01, 1.2D-02, 4.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.455595 1 Gd d 0 54 0.404396 1 Gd d 0
51 0.262949 1 Gd d 2 56 0.233356 1 Gd d 2
34 -0.169938 1 Gd d 0 44 0.163800 1 Gd d 0
36 -0.098091 1 Gd d 2 46 0.094532 1 Gd d 2
136 0.073624 2 Br d 0 47 0.064106 1 Gd d -2
Vector 42 Occ=0.000000D+00 E=-2.022701D-02
MO Center= -6.7D-01, 1.0D-02, -5.4D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.514018 1 Gd d 1 55 0.445495 1 Gd d 1
35 -0.190463 1 Gd d 1 45 0.181729 1 Gd d 1
115 0.154664 2 Br pz 112 0.134584 2 Br pz
137 -0.103188 2 Br d 1 31 0.096469 1 Gd pz
109 0.079948 2 Br pz 132 -0.072201 2 Br d 1
Vector 43 Occ=0.000000D+00 E=-2.016165D-02
MO Center= -6.8D-01, -1.4D-02, 1.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.512269 1 Gd d -2 52 0.444234 1 Gd d -2
32 -0.189788 1 Gd d -2 42 0.181092 1 Gd d -2
114 -0.154208 2 Br py 111 -0.134084 2 Br py
134 -0.102847 2 Br d -2 30 -0.096288 1 Gd py
108 -0.079665 2 Br py 129 -0.071963 2 Br d -2
Vector 44 Occ=0.000000D+00 E=-3.317964D-03
MO Center= -1.6D+00, 1.4D-03, 1.5D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.572993 1 Gd px 9 -0.480918 1 Gd s
51 -0.303293 1 Gd d 2 116 -0.304753 2 Br px
56 -0.274670 1 Gd d 2 113 -0.196996 2 Br px
20 -0.181741 1 Gd px 49 0.174968 1 Gd d 0
54 0.158463 1 Gd d 0 99 0.139205 2 Br s
Vector 45 Occ=0.000000D+00 E= 6.257513D-03
MO Center= 2.5D+00, -2.3D-04, -5.6D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.127892 2 Br px 10 1.058985 1 Gd s
29 0.830269 1 Gd px 100 -0.698106 2 Br s
99 -0.279729 2 Br s 26 0.241485 1 Gd px
9 0.231325 1 Gd s 56 0.179740 1 Gd d 2
98 -0.166154 2 Br s 51 0.127931 1 Gd d 2
Vector 46 Occ=0.000000D+00 E= 2.134311D-02
MO Center= -3.9D-01, 3.4D-03, -7.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.792234 1 Gd pz 118 0.317642 2 Br pz
22 -0.200429 1 Gd pz 115 -0.182321 2 Br pz
112 -0.152333 2 Br pz 30 -0.097517 1 Gd py
137 0.092143 2 Br d 1 109 -0.088022 2 Br pz
13 -0.087195 1 Gd pz 117 -0.039066 2 Br py
Vector 47 Occ=0.000000D+00 E= 2.134388D-02
MO Center= -3.9D-01, -2.5D-03, 8.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.792332 1 Gd py 117 0.317433 2 Br py
21 -0.200428 1 Gd py 114 -0.182264 2 Br py
111 -0.152376 2 Br py 31 0.097503 1 Gd pz
134 -0.092257 2 Br d -2 108 -0.088035 2 Br py
12 -0.087198 1 Gd py 118 0.039096 2 Br pz
Vector 48 Occ=0.000000D+00 E= 5.690952D-02
MO Center= 1.5D+00, -1.6D-04, 3.5D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.566153 2 Br pz 31 -0.921050 1 Gd pz
115 -0.403657 2 Br pz 28 -0.159576 1 Gd pz
137 -0.110117 2 Br d 1 22 0.103956 1 Gd pz
109 -0.095317 2 Br pz 112 -0.071289 2 Br pz
13 0.056313 1 Gd pz 132 -0.041988 2 Br d 1
Vector 49 Occ=0.000000D+00 E= 5.691196D-02
MO Center= 1.5D+00, 3.6D-04, 1.4D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.566200 2 Br py 30 -0.920930 1 Gd py
114 -0.403638 2 Br py 27 -0.159682 1 Gd py
134 0.110016 2 Br d -2 21 0.103911 1 Gd py
108 -0.095336 2 Br py 111 -0.071333 2 Br py
12 0.056308 1 Gd py 129 0.041965 2 Br d -2
Vector 50 Occ=0.000000D+00 E= 7.176072D-02
MO Center= 1.4D-01, -4.1D-04, -1.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.230153 1 Gd s 10 -1.827116 1 Gd s
116 1.068946 2 Br px 26 0.626642 1 Gd px
100 -0.499913 2 Br s 8 -0.452384 1 Gd s
113 0.406152 2 Br px 99 -0.246819 2 Br s
7 -0.213783 1 Gd s 29 -0.199855 1 Gd px
Vector 51 Occ=0.000000D+00 E= 8.864184D-02
MO Center= 2.1D-03, -3.3D-04, -3.2D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.047588 2 Br s 116 -1.871288 2 Br px
10 -1.798232 1 Gd s 26 -1.448477 1 Gd px
9 -1.062764 1 Gd s 99 -0.561207 2 Br s
113 -0.336863 2 Br px 138 0.327397 2 Br d 2
51 0.230170 1 Gd d 2 29 0.227823 1 Gd px
Vector 52 Occ=0.000000D+00 E= 1.125456D-01
MO Center= -2.5D-01, 1.9D-05, 6.4D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 6.708427 2 Br s 9 -2.909437 1 Gd s
10 -2.605823 1 Gd s 29 -2.583286 1 Gd px
116 -1.598338 2 Br px 113 -1.271102 2 Br px
26 -1.111481 1 Gd px 99 -1.012807 2 Br s
56 -0.511586 1 Gd d 2 54 0.295384 1 Gd d 0
Vector 53 Occ=0.000000D+00 E= 1.454002D-01
MO Center= 1.5D+00, 7.5D-04, -9.2D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.959955 2 Br d -1 48 -0.186660 1 Gd d -1
125 0.122655 2 Br d -1 53 -0.110772 1 Gd d -1
120 -0.100929 2 Br d -1 33 0.061785 1 Gd d -1
43 -0.057578 1 Gd d -1 58 -0.051451 1 Gd f -2
65 -0.025274 1 Gd f -2
Vector 54 Occ=0.000000D+00 E= 1.454377D-01
MO Center= 1.5D+00, -8.2D-04, -6.8D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.831292 2 Br d 0 138 0.480183 2 Br d 2
49 -0.160824 1 Gd d 0 126 0.106210 2 Br d 0
54 -0.096248 1 Gd d 0 51 -0.092870 1 Gd d 2
121 -0.087445 2 Br d 0 128 0.061314 2 Br d 2
56 -0.055901 1 Gd d 2 34 0.053321 1 Gd d 0
Vector 55 Occ=0.000000D+00 E= 1.533283D-01
MO Center= -1.1D+00, 4.2D-04, -3.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.541483 1 Gd pz 28 1.530830 1 Gd pz
118 0.629676 2 Br pz 25 -0.392775 1 Gd pz
137 0.301800 2 Br d 1 22 -0.167340 1 Gd pz
13 -0.165083 1 Gd pz 55 0.156133 1 Gd d 1
19 -0.136828 1 Gd pz 50 0.120581 1 Gd d 1
Vector 56 Occ=0.000000D+00 E= 1.533300D-01
MO Center= -1.1D+00, 5.5D-04, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -1.541491 1 Gd py 27 1.530887 1 Gd py
117 0.629656 2 Br py 24 -0.392825 1 Gd py
134 -0.301757 2 Br d -2 21 -0.167324 1 Gd py
12 -0.165091 1 Gd py 52 -0.156163 1 Gd d -2
18 -0.136836 1 Gd py 47 -0.120546 1 Gd d -2
Vector 57 Occ=0.000000D+00 E= 1.989947D-01
MO Center= 6.3D-01, -3.1D-04, -1.5D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.376828 1 Gd px 100 0.971749 2 Br s
29 -0.783817 1 Gd px 116 -0.748894 2 Br px
138 0.647542 2 Br d 2 99 -0.644080 2 Br s
113 0.631664 2 Br px 9 -0.493650 1 Gd s
23 -0.414524 1 Gd px 136 -0.373801 2 Br d 0
Vector 58 Occ=0.000000D+00 E= 2.415045D-01
MO Center= 1.4D+00, -1.2D-03, 1.4D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.385604 1 Gd pz 137 -1.306673 2 Br d 1
118 -0.668285 2 Br pz 55 -0.506948 1 Gd d 1
50 -0.266843 1 Gd d 1 25 -0.232593 1 Gd pz
112 -0.214478 2 Br pz 127 -0.121359 2 Br d 1
31 -0.118109 1 Gd pz 45 -0.094229 1 Gd d 1
Vector 59 Occ=0.000000D+00 E= 2.415382D-01
MO Center= 1.4D+00, 1.4D-03, -7.4D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.385536 1 Gd py 134 1.306748 2 Br d -2
117 -0.668332 2 Br py 52 0.506912 1 Gd d -2
47 0.266914 1 Gd d -2 24 -0.232650 1 Gd py
111 -0.214639 2 Br py 124 0.121352 2 Br d -2
30 -0.118035 1 Gd py 42 0.094227 1 Gd d -2
Vector 60 Occ=0.000000D+00 E= 2.682182D-01
MO Center= 1.8D+00, -1.3D-04, -7.7D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.970950 1 Gd s 100 -7.869307 2 Br s
26 5.730279 1 Gd px 113 3.360916 2 Br px
116 2.945862 2 Br px 138 -1.881969 2 Br d 2
56 1.579352 1 Gd d 2 10 1.271449 1 Gd s
136 1.086660 2 Br d 0 54 -0.911821 1 Gd d 0
Vector 61 Occ=0.000000D+00 E= 3.759738D-01
MO Center= 1.2D+00, -2.6D-02, 2.8D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.007499 2 Br pz 112 -1.255609 2 Br pz
118 -1.166780 2 Br pz 31 0.524074 1 Gd pz
106 -0.502978 2 Br pz 28 -0.449020 1 Gd pz
50 0.396869 1 Gd d 1 55 -0.292841 1 Gd d 1
137 0.195365 2 Br d 1 132 -0.115767 2 Br d 1
Vector 62 Occ=0.000000D+00 E= 3.759835D-01
MO Center= 1.2D+00, 2.1D-02, -2.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.011591 2 Br py 111 -1.258023 2 Br py
117 -1.168792 2 Br py 30 0.524988 1 Gd py
105 -0.503954 2 Br py 27 -0.450260 1 Gd py
47 -0.397413 1 Gd d -2 52 0.292725 1 Gd d -2
134 -0.196079 2 Br d -2 129 0.115944 2 Br d -2
Vector 63 Occ=0.000000D+00 E= 3.789010D-01
MO Center= -8.8D-01, 3.1D-02, -6.0D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.125141 1 Gd d -1 48 -0.860670 1 Gd d -1
33 0.203650 1 Gd d -1 115 -0.200591 2 Br pz
135 -0.196987 2 Br d -1 43 -0.132949 1 Gd d -1
112 0.122741 2 Br pz 118 0.109805 2 Br pz
130 -0.094769 2 Br d -1 28 0.051772 1 Gd pz
Vector 64 Occ=0.000000D+00 E= 3.800200D-01
MO Center= -8.9D-01, -2.6D-02, 9.7D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.976537 1 Gd d 0 49 -0.745576 1 Gd d 0
56 0.564076 1 Gd d 2 51 -0.430630 1 Gd d 2
34 0.176489 1 Gd d 0 136 -0.170389 2 Br d 0
114 -0.161011 2 Br py 44 -0.115435 1 Gd d 0
36 0.101941 1 Gd d 2 138 -0.098166 2 Br d 2
Vector 65 Occ=0.000000D+00 E= 4.148441D-01
MO Center= -8.0D-01, -1.7D-03, 1.0D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.623517 1 Gd d 1 115 1.533371 2 Br pz
28 -0.821100 1 Gd pz 50 -0.670864 1 Gd d 1
112 -0.612258 2 Br pz 137 0.551730 2 Br d 1
132 0.278885 2 Br d 1 106 -0.249193 2 Br pz
25 0.153096 1 Gd pz 35 0.138710 1 Gd d 1
Vector 66 Occ=0.000000D+00 E= 4.149122D-01
MO Center= -8.0D-01, 2.3D-03, -2.4D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.623958 1 Gd d -2 114 -1.532973 2 Br py
27 0.821413 1 Gd py 47 -0.671147 1 Gd d -2
111 0.611844 2 Br py 134 0.552154 2 Br d -2
129 0.278848 2 Br d -2 105 0.249054 2 Br py
146 -0.166226 2 Br f -3 24 -0.153192 1 Gd py
Vector 67 Occ=0.000000D+00 E= 4.270957D-01
MO Center= -4.8D-01, 2.4D-05, -1.4D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.536281 2 Br s 100 -1.446557 2 Br s
9 1.378250 1 Gd s 56 -1.107417 1 Gd d 2
113 1.103327 2 Br px 138 -0.924422 2 Br d 2
110 -0.834165 2 Br px 54 0.639574 1 Gd d 0
51 0.627173 1 Gd d 2 136 0.533621 2 Br d 0
Vector 68 Occ=0.000000D+00 E= 4.367403D-01
MO Center= 1.3D+00, -6.8D-05, 3.5D-06, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 9.119751 2 Br s 9 -8.279797 1 Gd s
113 -6.444853 2 Br px 26 -5.624376 1 Gd px
56 -2.279662 1 Gd d 2 10 -1.668785 1 Gd s
116 -1.560624 2 Br px 29 -1.525856 1 Gd px
138 1.423936 2 Br d 2 54 1.316206 1 Gd d 0
Vector 69 Occ=0.000000D+00 E= 5.593950D-01
MO Center= 1.6D+00, -2.3D-04, -1.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.115973 2 Br d 0 136 -0.939574 2 Br d 0
133 0.644396 2 Br d 2 138 -0.542660 2 Br d 2
54 0.179038 1 Gd d 0 121 -0.167636 2 Br d 0
150 0.142301 2 Br f 1 152 0.110208 2 Br f 3
56 0.103601 1 Gd d 2 123 -0.096803 2 Br d 2
Vector 70 Occ=0.000000D+00 E= 5.593974D-01
MO Center= 1.6D+00, 1.2D-04, -1.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.288897 2 Br d -1 135 -1.085227 2 Br d -1
53 0.207259 1 Gd d -1 120 -0.193605 2 Br d -1
147 -0.179415 2 Br f -2 79 0.120957 1 Gd f -2
48 -0.087526 1 Gd d -1 125 0.076599 2 Br d -1
58 -0.032584 1 Gd f -2 43 -0.027419 1 Gd d -1
Vector 71 Occ=0.000000D+00 E= 5.614879D-01
MO Center= 1.3D+00, -1.3D-05, 1.6D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.625210 2 Br d 1 132 -1.164677 2 Br d 1
55 0.946063 1 Gd d 1 28 -0.513206 1 Gd pz
115 0.502998 2 Br pz 118 0.422921 2 Br pz
50 -0.352108 1 Gd d 1 31 -0.331290 1 Gd pz
25 -0.262702 1 Gd pz 22 0.234060 1 Gd pz
Vector 72 Occ=0.000000D+00 E= 5.615289D-01
MO Center= 1.3D+00, 1.0D-04, 8.8D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.625013 2 Br d -2 129 -1.164939 2 Br d -2
52 0.945556 1 Gd d -2 27 0.512755 1 Gd py
114 -0.502429 2 Br py 117 -0.422981 2 Br py
47 -0.351987 1 Gd d -2 30 0.331349 1 Gd py
24 0.262917 1 Gd py 21 -0.234137 1 Gd py
Vector 73 Occ=0.000000D+00 E= 6.151424D-01
MO Center= 1.5D+00, 4.7D-06, -9.1D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.485062 2 Br s 9 -3.573898 1 Gd s
113 -2.018310 2 Br px 26 -1.827790 1 Gd px
138 1.756245 2 Br d 2 116 -1.373337 2 Br px
133 -1.049902 2 Br d 2 136 -1.014236 2 Br d 0
10 -0.859835 1 Gd s 56 -0.811008 1 Gd d 2
Vector 74 Occ=0.000000D+00 E= 6.388348D-01
MO Center= 4.7D-01, 1.2D-05, 1.5D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.695965 2 Br f -2 79 -0.625224 1 Gd f -2
130 0.289002 2 Br d -1 58 0.189564 1 Gd f -2
135 -0.150119 2 Br d -1 53 0.145469 1 Gd d -1
72 0.097283 1 Gd f -2 140 -0.088170 2 Br f -2
65 0.058734 1 Gd f -2 120 -0.058353 2 Br d -1
Vector 75 Occ=0.000000D+00 E= 6.392336D-01
MO Center= 4.7D-01, 1.1D-04, 7.1D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.550874 2 Br f 1 82 -0.493250 1 Gd f 1
152 0.426545 2 Br f 3 84 -0.382518 1 Gd f 3
131 -0.250298 2 Br d 0 61 0.149726 1 Gd f 1
133 -0.146320 2 Br d 2 136 0.130112 2 Br d 0
54 -0.126266 1 Gd d 0 63 0.115795 1 Gd f 3
Vector 76 Occ=0.000000D+00 E= 6.855644D-01
MO Center= 1.5D-01, -2.0D-04, -1.2D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.753701 1 Gd f -1 148 0.667197 2 Br f -1
78 0.194826 1 Gd f -3 59 -0.191073 1 Gd f -1
146 0.172922 2 Br f -3 9 0.131928 1 Gd s
73 -0.100943 1 Gd f -1 141 -0.095634 2 Br f -1
100 -0.082697 2 Br s 113 0.073597 2 Br px
Vector 77 Occ=0.000000D+00 E= 6.958842D-01
MO Center= 5.3D-01, 6.8D-05, 6.3D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.642330 2 Br f 0 81 0.527705 1 Gd f 0
151 0.496432 2 Br f 2 83 0.408165 1 Gd f 2
60 -0.143885 1 Gd f 0 62 -0.111284 1 Gd f 2
142 -0.089837 2 Br f 0 74 -0.084853 1 Gd f 0
144 -0.069438 2 Br f 2 76 -0.065793 1 Gd f 2
Vector 78 Occ=0.000000D+00 E= 7.185262D-01
MO Center= 6.6D-01, -2.6D-06, -4.8D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.430241 1 Gd s 99 -6.107610 2 Br s
26 5.696446 1 Gd px 113 5.301913 2 Br px
100 -3.270597 2 Br s 98 2.428008 2 Br s
56 1.882581 1 Gd d 2 96 1.637474 2 Br s
138 -1.609714 2 Br d 2 54 -1.087022 1 Gd d 0
Vector 79 Occ=0.000000D+00 E= 7.520507D-01
MO Center= 5.9D-01, -6.4D-05, -1.4D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.825993 2 Br f -1 80 -0.652648 1 Gd f -1
146 0.215416 2 Br f -3 9 -0.196002 1 Gd s
78 -0.167069 1 Gd f -3 59 0.161211 1 Gd f -1
100 0.117928 2 Br s 141 -0.098434 2 Br f -1
113 -0.096199 2 Br px 7 -0.088474 1 Gd s
Vector 80 Occ=0.000000D+00 E= 7.621111D-01
MO Center= 2.0D-01, 5.3D-05, -1.3D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.622165 1 Gd f 0 149 -0.584740 2 Br f 0
83 0.483091 1 Gd f 2 151 -0.451110 2 Br f 2
60 -0.163128 1 Gd f 0 62 -0.126831 1 Gd f 2
74 -0.085816 1 Gd f 0 142 0.067269 2 Br f 0
76 -0.066724 1 Gd f 2 144 0.051954 2 Br f 2
Vector 81 Occ=0.000000D+00 E= 7.641919D-01
MO Center= 7.6D-01, -1.8D-04, -9.1D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.805579 1 Gd pz 137 -0.770755 2 Br d 1
25 -0.688035 1 Gd pz 132 0.674351 2 Br d 1
22 0.578836 1 Gd pz 151 -0.570035 2 Br f 2
149 0.438904 2 Br f 0 83 -0.344921 1 Gd f 2
81 0.267965 1 Gd f 0 50 -0.207212 1 Gd d 1
Vector 82 Occ=0.000000D+00 E= 7.643174D-01
MO Center= 7.6D-01, -4.1D-04, -3.0D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.807601 1 Gd py 134 0.771133 2 Br d -2
146 -0.696432 2 Br f -3 24 -0.690272 1 Gd py
129 -0.673811 2 Br d -2 21 0.580458 1 Gd py
78 -0.422497 1 Gd f -3 47 0.207195 1 Gd d -2
148 0.182565 2 Br f -1 30 -0.159287 1 Gd py
Vector 83 Occ=0.000000D+00 E= 7.751899D-01
MO Center= 8.1D-01, 4.2D-04, 3.9D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.996987 1 Gd s 100 -3.420984 2 Br s
113 3.301209 2 Br px 26 3.136425 1 Gd px
99 -2.664640 2 Br s 7 2.072840 1 Gd s
8 -1.710861 1 Gd s 138 -1.397384 2 Br d 2
116 1.137158 2 Br px 56 0.980426 1 Gd d 2
Vector 84 Occ=0.000000D+00 E= 8.833621D-01
MO Center= -8.8D-01, 9.3D-04, -8.8D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.757723 1 Gd pz 22 -2.112452 1 Gd pz
28 -1.900795 1 Gd pz 31 0.610763 1 Gd pz
115 0.556173 2 Br pz 55 0.410012 1 Gd d 1
83 -0.389079 1 Gd f 2 137 0.340960 2 Br d 1
81 0.302185 1 Gd f 0 13 -0.298397 1 Gd pz
Vector 85 Occ=0.000000D+00 E= 8.834844D-01
MO Center= -8.8D-01, 2.1D-05, 1.0D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.757543 1 Gd py 21 -2.112415 1 Gd py
27 -1.899651 1 Gd py 30 0.610607 1 Gd py
114 0.555343 2 Br py 78 -0.477139 1 Gd f -3
52 -0.409284 1 Gd d -2 134 -0.339886 2 Br d -2
12 -0.298338 1 Gd py 18 0.171830 1 Gd py
Vector 86 Occ=0.000000D+00 E= 8.895132D-01
MO Center= 2.6D-01, -1.2D-03, -1.0D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.857922 1 Gd f -2 147 0.859421 2 Br f -2
135 -0.276185 2 Br d -1 53 0.269546 1 Gd d -1
58 -0.195344 1 Gd f -2 130 0.090633 2 Br d -1
72 -0.085748 1 Gd f -2 140 -0.072128 2 Br f -2
86 -0.066061 1 Gd g -3 48 -0.054052 1 Gd d -1
Vector 87 Occ=0.000000D+00 E= 8.898104D-01
MO Center= 2.6D-01, 1.3D-03, -1.0D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.679095 2 Br f 1 82 0.673863 1 Gd f 1
84 0.531822 1 Gd f 3 152 0.525420 2 Br f 3
136 0.237134 2 Br d 0 54 -0.227165 1 Gd d 0
61 -0.153609 1 Gd f 1 56 -0.145907 1 Gd d 2
138 0.141593 2 Br d 2 63 -0.120927 1 Gd f 3
Vector 88 Occ=0.000000D+00 E= 8.963718D-01
MO Center= -1.4D+00, -6.6D-04, 1.1D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.135082 1 Gd px 23 -2.569454 1 Gd px
20 1.878819 1 Gd px 9 1.490353 1 Gd s
99 -1.426793 2 Br s 7 -1.397790 1 Gd s
100 -1.277838 2 Br s 113 1.145132 2 Br px
8 0.953981 1 Gd s 56 0.833753 1 Gd d 2
Vector 89 Occ=0.000000D+00 E= 1.059021D+00
MO Center= -3.9D-01, -1.8D-05, -9.9D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.053488 1 Gd s 99 -4.279390 2 Br s
26 3.612936 1 Gd px 113 2.931159 2 Br px
100 -2.062522 2 Br s 56 1.977891 1 Gd d 2
8 -1.904979 1 Gd s 7 1.404547 1 Gd s
54 -1.142047 1 Gd d 0 98 1.007800 2 Br s
Vector 90 Occ=0.000000D+00 E= 1.110100D+00
MO Center= 1.2D-01, -6.9D-04, -1.7D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.207959 2 Br pz 55 1.143094 1 Gd d 1
137 1.104272 2 Br d 1 151 0.929460 2 Br f 2
83 -0.868177 1 Gd f 2 25 -0.849532 1 Gd pz
149 -0.719839 2 Br f 0 28 -0.707091 1 Gd pz
22 0.690070 1 Gd pz 81 0.672271 1 Gd f 0
Vector 91 Occ=0.000000D+00 E= 1.110257D+00
MO Center= 1.2D-01, 6.4D-04, -5.1D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.208139 2 Br py 52 1.143189 1 Gd d -2
146 -1.137981 2 Br f -3 134 1.104263 2 Br d -2
78 1.063679 1 Gd f -3 24 0.848406 1 Gd py
27 0.707716 1 Gd py 21 -0.689149 1 Gd py
111 0.313816 2 Br py 148 0.293910 2 Br f -1
Vector 92 Occ=0.000000D+00 E= 1.438029D+00
MO Center= 5.3D-01, -1.5D-05, 4.2D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.760466 1 Gd s 113 5.301746 2 Br px
100 -4.772385 2 Br s 26 3.605700 1 Gd px
7 -3.388413 1 Gd s 99 -3.255573 2 Br s
8 3.060913 1 Gd s 23 2.435424 1 Gd px
138 -1.942115 2 Br d 2 56 1.400245 1 Gd d 2
Vector 93 Occ=0.000000D+00 E= 1.679591D+00
MO Center= 5.3D-01, -2.3D-04, -6.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.859235 2 Br pz 106 1.509100 2 Br pz
109 -1.500191 2 Br pz 115 -1.364431 2 Br pz
90 0.514368 1 Gd g 1 28 0.486770 1 Gd pz
92 -0.458229 1 Gd g 3 55 -0.434333 1 Gd d 1
151 -0.433370 2 Br f 2 137 -0.405964 2 Br d 1
Vector 94 Occ=0.000000D+00 E= 1.679609D+00
MO Center= 5.3D-01, 3.1D-04, -1.0D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.859497 2 Br py 105 1.509306 2 Br py
108 -1.500387 2 Br py 114 -1.364673 2 Br py
85 0.642162 1 Gd g -4 146 -0.530889 2 Br f -3
27 0.486943 1 Gd py 52 0.434429 1 Gd d -2
134 0.406062 2 Br d -2 117 0.301428 2 Br py
Vector 95 Occ=0.000000D+00 E= 1.686447D+00
MO Center= 1.5D-02, -3.1D-05, 1.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.315604 2 Br px 7 -0.881372 1 Gd s
8 0.879958 1 Gd s 9 0.871938 1 Gd s
110 -0.831518 2 Br px 99 -0.810860 2 Br s
107 0.780456 2 Br px 104 -0.741912 2 Br px
133 -0.692743 2 Br d 2 23 0.655439 1 Gd px
Vector 96 Occ=0.000000D+00 E= 1.692878D+00
MO Center= -8.5D-01, -1.6D-05, 8.0D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.925902 1 Gd g -2 85 0.353976 1 Gd g -4
141 -0.148736 2 Br f -1 139 -0.036797 2 Br f -3
148 0.030700 2 Br f -1
Vector 97 Occ=0.000000D+00 E= 1.694643D+00
MO Center= -9.0D-01, 1.3D-04, 1.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.961403 1 Gd g -1 86 0.273796 1 Gd g -3
125 0.033831 2 Br d -1 130 -0.027032 2 Br d -1
Vector 98 Occ=0.000000D+00 E= 1.694699D+00
MO Center= -9.0D-01, -8.9D-05, 1.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.699557 1 Gd g 2 89 0.690619 1 Gd g 0
93 0.180626 1 Gd g 4 126 -0.029620 2 Br d 0
Vector 99 Occ=0.000000D+00 E= 1.701351D+00
MO Center= -8.5D-01, 1.5D-04, 8.6D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.741734 1 Gd g 3 90 0.656911 1 Gd g 1
142 0.125786 2 Br f 0 144 0.098475 2 Br f 2
149 -0.027141 2 Br f 0
Vector 100 Occ=0.000000D+00 E= 1.726965D+00
MO Center= -5.3D-01, 1.9D-03, 1.5D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.910988 1 Gd g -3 125 -0.441844 2 Br d -1
130 0.367503 2 Br d -1 88 -0.250753 1 Gd g -1
135 -0.204894 2 Br d -1 140 0.160120 2 Br f -2
120 0.139277 2 Br d -1 147 0.118145 2 Br f -2
53 0.058488 1 Gd d -1 43 -0.052467 1 Gd d -1
Vector 101 Occ=0.000000D+00 E= 1.727192D+00
MO Center= -5.3D-01, -1.9D-03, 1.5D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.611510 1 Gd g 4 89 0.590035 1 Gd g 0
91 -0.412816 1 Gd g 2 126 0.383268 2 Br d 0
131 -0.318891 2 Br d 0 128 0.221164 2 Br d 2
133 -0.183949 2 Br d 2 136 0.177694 2 Br d 0
143 0.126670 2 Br f 1 121 -0.120798 2 Br d 0
Vector 102 Occ=0.000000D+00 E= 1.817071D+00
MO Center= 1.1D+00, 1.4D-05, 2.7D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.937733 2 Br pz 109 -1.579936 2 Br pz
106 1.560093 2 Br pz 115 -0.802002 2 Br pz
127 0.469719 2 Br d 1 118 0.460925 2 Br pz
151 0.456017 2 Br f 2 90 -0.425974 1 Gd g 1
137 0.398649 2 Br d 1 144 -0.396054 2 Br f 2
Vector 103 Occ=0.000000D+00 E= 1.817096D+00
MO Center= 1.1D+00, -1.3D-04, -5.4D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.937403 2 Br py 108 -1.579692 2 Br py
105 1.559833 2 Br py 114 -0.801644 2 Br py
146 0.558673 2 Br f -3 85 -0.531081 1 Gd g -4
139 -0.485071 2 Br f -3 124 -0.470051 2 Br d -2
117 0.460890 2 Br py 134 -0.398965 2 Br d -2
Vector 104 Occ=0.000000D+00 E= 1.837042D+00
MO Center= 9.7D-01, 1.8D-04, -7.2D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.475930 2 Br px 104 1.886580 2 Br px
113 -1.823529 2 Br px 107 -1.741771 2 Br px
100 1.094308 2 Br s 9 -1.081647 1 Gd s
26 -0.761212 1 Gd px 46 0.627747 1 Gd d 2
51 -0.386512 1 Gd d 2 44 -0.362358 1 Gd d 0
Vector 105 Occ=0.000000D+00 E= 1.909131D+00
MO Center= 1.3D+00, -1.7D-03, 8.3D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.469509 2 Br d -1 130 -1.443331 2 Br d -1
135 0.565221 2 Br d -1 120 -0.429464 2 Br d -1
43 0.391043 1 Gd d -1 48 -0.289789 1 Gd d -1
86 0.287182 1 Gd g -3 132 -0.112539 2 Br d 1
127 0.108617 2 Br d 1 88 -0.106080 1 Gd g -1
Vector 106 Occ=0.000000D+00 E= 1.909162D+00
MO Center= 1.3D+00, 2.2D-03, -1.3D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.270121 2 Br d 0 131 -1.247570 2 Br d 0
128 0.733414 2 Br d 2 133 -0.720359 2 Br d 2
136 0.488562 2 Br d 0 121 -0.371186 2 Br d 0
44 0.337716 1 Gd d 0 138 0.282173 2 Br d 2
49 -0.250368 1 Gd d 0 123 -0.214339 2 Br d 2
Vector 107 Occ=0.000000D+00 E= 1.910320D+00
MO Center= 7.0D-01, 2.1D-03, -7.6D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.315995 2 Br d 1 127 1.269694 2 Br d 1
45 -0.875908 1 Gd d 1 50 0.598175 1 Gd d 1
55 -0.415319 1 Gd d 1 137 0.382301 2 Br d 1
122 -0.365835 2 Br d 1 144 0.319504 2 Br f 2
151 -0.288714 2 Br f 2 142 -0.247079 2 Br f 0
Vector 108 Occ=0.000000D+00 E= 1.910376D+00
MO Center= 7.0D-01, -2.6D-03, -1.6D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.313736 2 Br d -2 124 1.267417 2 Br d -2
42 -0.874051 1 Gd d -2 47 0.596731 1 Gd d -2
52 -0.414652 1 Gd d -2 139 -0.390623 2 Br f -3
134 0.381449 2 Br d -2 119 -0.365166 2 Br d -2
146 0.353214 2 Br f -3 78 -0.237540 1 Gd f -3
Vector 109 Occ=0.000000D+00 E= 1.946585D+00
MO Center= 1.6D+00, 5.4D-05, 1.9D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.397975 2 Br f -1 148 -0.933828 2 Br f -1
139 0.361475 2 Br f -3 146 -0.241544 2 Br f -3
87 0.127616 1 Gd g -2 85 0.048187 1 Gd g -4
73 0.040496 1 Gd f -1
Vector 110 Occ=0.000000D+00 E= 1.946829D+00
MO Center= 1.6D+00, -9.0D-06, 1.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.141495 2 Br f 0 144 0.883574 2 Br f 2
149 -0.762936 2 Br f 0 151 -0.590452 2 Br f 2
92 -0.105676 1 Gd g 3 90 -0.093134 1 Gd g 1
74 0.028928 1 Gd f 0
Vector 111 Occ=0.000000D+00 E= 1.975905D+00
MO Center= 1.6D+00, -1.6D-04, 7.9D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.460177 2 Br f -2 147 -1.078909 2 Br f -2
53 -0.192697 1 Gd d -1 86 -0.182611 1 Gd g -3
43 -0.179599 1 Gd d -1 48 0.145369 1 Gd d -1
79 -0.117862 1 Gd f -2 135 0.098916 2 Br d -1
72 -0.089639 1 Gd f -2 88 0.067944 1 Gd g -1
Vector 112 Occ=0.000000D+00 E= 1.975946D+00
MO Center= 1.6D+00, 2.4D-04, 8.0D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.154448 2 Br f 1 145 0.894095 2 Br f 3
150 -0.853082 2 Br f 1 152 -0.660647 2 Br f 3
54 0.166946 1 Gd d 0 44 0.155354 1 Gd d 0
93 0.128840 1 Gd g 4 49 -0.125773 1 Gd d 0
89 -0.109747 1 Gd g 0 91 0.096796 1 Gd g 2
Vector 113 Occ=0.000000D+00 E= 1.980580D+00
MO Center= 1.0D+00, -1.3D-04, 3.7D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -0.958009 2 Br s 133 0.929321 2 Br d 2
138 -0.899934 2 Br d 2 9 0.886618 1 Gd s
128 -0.823168 2 Br d 2 46 -0.816387 1 Gd d 2
145 0.721878 2 Br f 3 51 0.686391 1 Gd d 2
8 0.674483 1 Gd s 152 -0.667143 2 Br f 3
Vector 114 Occ=0.000000D+00 E= 2.016065D+00
MO Center= -7.4D-01, 1.8D-03, -3.0D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.660653 1 Gd d -1 48 -1.326856 1 Gd d -1
53 0.481475 1 Gd d -1 130 0.407691 2 Br d -1
38 -0.392384 1 Gd d -1 33 -0.383818 1 Gd d -1
125 -0.378118 2 Br d -1 135 -0.227249 2 Br d -1
140 0.155755 2 Br f -2 147 -0.133308 2 Br f -2
Vector 115 Occ=0.000000D+00 E= 2.016121D+00
MO Center= -7.4D-01, -1.8D-03, 1.3D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.438158 1 Gd d 0 49 -1.149420 1 Gd d 0
46 0.829988 1 Gd d 2 51 -0.663404 1 Gd d 2
54 0.417271 1 Gd d 0 131 0.352444 2 Br d 0
39 -0.339566 1 Gd d 0 34 -0.332501 1 Gd d 0
126 -0.326890 2 Br d 0 56 0.240755 1 Gd d 2
Vector 116 Occ=0.000000D+00 E= 2.092244D+00
MO Center= 1.2D+00, 3.3D-04, -9.6D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.114945 2 Br f 2 151 -0.997017 2 Br f 2
142 -0.863076 2 Br f 0 149 0.771858 2 Br f 0
50 -0.665040 1 Gd d 1 45 0.649903 1 Gd d 1
115 -0.580764 2 Br pz 137 -0.508614 2 Br d 1
112 0.452301 2 Br pz 28 0.412721 1 Gd pz
Vector 117 Occ=0.000000D+00 E= 2.092267D+00
MO Center= 1.2D+00, -3.8D-04, 4.1D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.364995 2 Br f -3 146 -1.220537 2 Br f -3
47 0.664909 1 Gd d -2 42 -0.649859 1 Gd d -2
114 -0.580705 2 Br py 134 0.508688 2 Br d -2
111 0.452495 2 Br py 27 0.412624 1 Gd py
141 -0.352905 2 Br f -1 105 0.320224 2 Br py
Vector 118 Occ=0.000000D+00 E= 2.123728D+00
MO Center= 8.3D-01, 6.9D-05, 1.4D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.580843 1 Gd s 7 1.530144 1 Gd s
113 -1.442546 2 Br px 23 -1.356564 1 Gd px
9 -1.284590 1 Gd s 100 1.204059 2 Br s
133 1.101106 2 Br d 2 152 0.925684 2 Br f 3
128 -0.915731 2 Br d 2 145 -0.800250 2 Br f 3
Vector 119 Occ=0.000000D+00 E= 2.216192D+00
MO Center= -4.6D-02, -4.2D-04, 3.0D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.320271 1 Gd d 1 50 -1.186857 1 Gd d 1
132 -1.126463 2 Br d 1 127 0.857524 2 Br d 1
137 0.564303 2 Br d 1 112 -0.559480 2 Br pz
55 0.462753 1 Gd d 1 109 0.441363 2 Br pz
106 -0.437552 2 Br pz 40 -0.298581 1 Gd d 1
Vector 120 Occ=0.000000D+00 E= 2.216353D+00
MO Center= -4.6D-02, 5.3D-04, -9.4D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.320700 1 Gd d -2 47 -1.187137 1 Gd d -2
129 -1.126447 2 Br d -2 124 0.857382 2 Br d -2
134 0.563890 2 Br d -2 111 0.559448 2 Br py
52 0.462414 1 Gd d -2 108 -0.441382 2 Br py
105 0.437536 2 Br py 85 -0.366113 1 Gd g -4
Vector 121 Occ=0.000000D+00 E= 2.454203D+00
MO Center= -8.9D-01, -5.7D-05, 6.4D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.286785 1 Gd f -1 80 -0.678164 1 Gd f -1
59 -0.419979 1 Gd f -1 71 0.332424 1 Gd f -3
66 -0.281284 1 Gd f -1 78 -0.175330 1 Gd f -3
57 -0.108484 1 Gd f -3 148 0.075506 2 Br f -1
64 -0.072581 1 Gd f -3 141 -0.068451 2 Br f -1
Vector 122 Occ=0.000000D+00 E= 2.503982D+00
MO Center= -9.0D-01, 1.1D-04, 6.5D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.055071 1 Gd f 0 76 0.815990 1 Gd f 2
81 -0.548258 1 Gd f 0 83 -0.423383 1 Gd f 2
60 -0.346264 1 Gd f 0 62 -0.267876 1 Gd f 2
67 -0.245392 1 Gd f 0 69 -0.190021 1 Gd f 2
149 0.058510 2 Br f 0 142 -0.051529 2 Br f 0
Vector 123 Occ=0.000000D+00 E= 2.535079D+00
MO Center= -8.7D-01, 3.3D-04, 6.7D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.345981 1 Gd f -2 79 -0.781909 1 Gd f -2
58 -0.431639 1 Gd f -2 65 -0.298559 1 Gd f -2
147 -0.287473 2 Br f -2 140 0.187123 2 Br f -2
135 0.099522 2 Br d -1 53 -0.089125 1 Gd d -1
86 -0.076284 1 Gd g -3 125 -0.034460 2 Br d -1
Vector 124 Occ=0.000000D+00 E= 2.535195D+00
MO Center= -8.7D-01, -3.5D-04, 2.9D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.062814 1 Gd f 1 77 0.825842 1 Gd f 3
82 -0.617411 1 Gd f 1 84 -0.480151 1 Gd f 3
61 -0.340852 1 Gd f 1 63 -0.264776 1 Gd f 3
68 -0.235826 1 Gd f 1 150 -0.227748 2 Br f 1
70 -0.182781 1 Gd f 3 152 -0.175370 2 Br f 3
Vector 125 Occ=0.000000D+00 E= 2.674938D+00
MO Center= 1.6D-01, -9.1D-04, -4.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.892701 2 Br s 110 -1.786825 2 Br px
100 -1.607034 2 Br s 23 -1.487566 1 Gd px
104 -1.317310 2 Br px 133 1.302430 2 Br d 2
51 -1.285942 1 Gd d 2 107 1.268799 2 Br px
7 1.240071 1 Gd s 98 -1.127137 2 Br s
Vector 126 Occ=0.000000D+00 E= 2.692157D+00
MO Center= -8.6D-01, 3.9D-04, 4.9D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.101848 1 Gd f 2 83 -0.908488 1 Gd f 2
74 -0.852055 1 Gd f 0 81 0.703047 1 Gd f 0
55 0.524296 1 Gd d 1 28 -0.513901 1 Gd pz
115 0.508850 2 Br pz 132 0.487222 2 Br d 1
151 0.343600 2 Br f 2 137 0.330878 2 Br d 1
Vector 127 Occ=0.000000D+00 E= 2.693106D+00
MO Center= -8.6D-01, 6.2D-04, 7.2D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.348969 1 Gd f -3 78 -1.111987 1 Gd f -3
52 -0.524265 1 Gd d -2 27 -0.513693 1 Gd py
114 0.508839 2 Br py 129 -0.486623 2 Br d -2
146 0.420627 2 Br f -3 57 -0.399752 1 Gd f -3
73 -0.348533 1 Gd f -1 134 -0.331006 2 Br d -2
Vector 128 Occ=0.000000D+00 E= 2.806226D+00
MO Center= -4.3D-01, -1.0D-04, 2.5D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.785919 2 Br s 9 -3.098262 1 Gd s
26 -2.633757 1 Gd px 98 -1.592916 2 Br s
110 -1.569700 2 Br px 96 -1.561709 2 Br s
113 -1.426419 2 Br px 56 -1.177878 1 Gd d 2
84 1.109874 1 Gd f 3 104 -1.021910 2 Br px
Vector 129 Occ=0.000000D+00 E= 3.732802D+00
MO Center= 1.2D+00, 3.0D-05, -2.1D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 8.088498 2 Br s 98 7.971263 2 Br s
99 -7.497909 2 Br s 9 5.534488 1 Gd s
113 4.629676 2 Br px 97 -4.504639 2 Br s
26 3.768387 1 Gd px 95 2.488962 2 Br s
100 -1.774965 2 Br s 138 -1.456631 2 Br d 2
Vector 130 Occ=0.000000D+00 E= 3.879032D+00
MO Center= -9.1D-01, -1.6D-05, 2.9D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.393074 1 Gd pz 19 -3.987425 1 Gd pz
25 -2.319683 1 Gd pz 13 -1.284619 1 Gd pz
28 0.734287 1 Gd pz 16 -0.326764 1 Gd pz
31 -0.267458 1 Gd pz 132 0.138290 2 Br d 1
151 0.111665 2 Br f 2 149 -0.086470 2 Br f 0
Vector 131 Occ=0.000000D+00 E= 3.879118D+00
MO Center= -9.1D-01, 6.3D-05, -7.2D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.393040 1 Gd py 18 -3.987426 1 Gd py
24 -2.319653 1 Gd py 12 -1.284630 1 Gd py
27 0.734339 1 Gd py 15 -0.326764 1 Gd py
30 -0.267458 1 Gd py 129 -0.138255 2 Br d -2
146 0.136694 2 Br f -3 78 -0.095634 1 Gd f -3
Vector 132 Occ=0.000000D+00 E= 4.096725D+00
MO Center= -1.1D+00, -6.4D-05, -4.7D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.908972 1 Gd px 17 -4.068755 1 Gd px
23 -3.020447 1 Gd px 11 -1.255036 1 Gd px
9 -1.009408 1 Gd s 110 -0.953161 2 Br px
97 -0.829058 2 Br s 96 0.811824 2 Br s
98 0.713388 2 Br s 104 -0.612754 2 Br px
Vector 133 Occ=0.000000D+00 E= 6.257951D+00
MO Center= -8.6D-01, -2.7D-06, 2.9D-07, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.134461 1 Gd s 7 -3.173578 1 Gd s
5 -2.780137 1 Gd s 8 1.620955 1 Gd s
99 -0.871761 2 Br s 113 0.783749 2 Br px
1 -0.739585 1 Gd s 9 0.640832 1 Gd s
23 0.612228 1 Gd px 98 0.535133 2 Br s
Vector 134 Occ=0.000000D+00 E= 7.341066D+00
MO Center= -9.0D-01, -7.9D-05, -1.3D-06, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.540556 1 Gd f -1 73 -1.057182 1 Gd f -1
59 -0.855499 1 Gd f -1 64 0.400353 1 Gd f -3
80 0.338766 1 Gd f -1 71 -0.274884 1 Gd f -3
57 -0.222240 1 Gd f -3 78 0.088346 1 Gd f -3
70 0.038961 1 Gd f 3 9 -0.030480 1 Gd s
Vector 135 Occ=0.000000D+00 E= 7.447021D+00
MO Center= -8.9D-01, 2.5D-05, -1.5D-06, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.251486 1 Gd f 1 70 0.989931 1 Gd f 3
75 -0.867364 1 Gd f 1 61 -0.696809 1 Gd f 1
77 -0.687470 1 Gd f 3 63 -0.550564 1 Gd f 3
82 0.298040 1 Gd f 1 84 0.238613 1 Gd f 3
150 0.064848 2 Br f 1 152 0.049644 2 Br f 3
Vector 136 Occ=0.000000D+00 E= 7.447508D+00
MO Center= -8.9D-01, 5.3D-04, -8.3D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.593168 1 Gd f -2 72 -1.104949 1 Gd f -2
58 -0.886793 1 Gd f -2 79 0.381107 1 Gd f -2
147 0.081539 2 Br f -2 69 -0.071556 1 Gd f 2
67 -0.057052 1 Gd f 0 76 0.049735 1 Gd f 2
135 -0.044664 2 Br d -1 62 0.039811 1 Gd f 2
Vector 137 Occ=0.000000D+00 E= 7.458325D+00
MO Center= -9.0D-01, -4.5D-04, -2.5D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.262912 1 Gd f 0 69 0.958304 1 Gd f 2
74 -0.861208 1 Gd f 0 60 -0.709002 1 Gd f 0
76 -0.652414 1 Gd f 2 62 -0.538433 1 Gd f 2
81 0.276235 1 Gd f 0 83 0.207335 1 Gd f 2
65 0.089107 1 Gd f -2 72 -0.061761 1 Gd f -2
Vector 138 Occ=0.000000D+00 E= 7.532393D+00
MO Center= -9.4D-01, -1.9D-04, -1.4D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.285247 1 Gd f 2 67 -0.977609 1 Gd f 0
76 -0.940102 1 Gd f 2 74 0.716031 1 Gd f 0
62 -0.702840 1 Gd f 2 60 0.534212 1 Gd f 0
83 0.422454 1 Gd f 2 81 -0.323349 1 Gd f 0
55 -0.263443 1 Gd d 1 115 -0.248265 2 Br pz
Vector 139 Occ=0.000000D+00 E= 7.535971D+00
MO Center= -9.4D-01, -9.7D-05, -1.8D-07, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.562712 1 Gd f -3 71 -1.143390 1 Gd f -3
57 -0.854873 1 Gd f -3 78 0.514723 1 Gd f -3
66 -0.405475 1 Gd f -1 73 0.296564 1 Gd f -1
52 0.263500 1 Gd d -2 114 -0.248162 2 Br py
59 0.221882 1 Gd f -1 27 0.220581 1 Gd py
Vector 140 Occ=0.000000D+00 E= 7.583900D+00
MO Center= -9.8D-01, 2.4D-04, -1.4D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.346970 1 Gd s 70 -1.262444 1 Gd f 3
26 1.127094 1 Gd px 68 0.998456 1 Gd f 1
77 0.950736 1 Gd f 3 99 -0.913946 2 Br s
100 -0.822447 2 Br s 113 0.760231 2 Br px
75 -0.750595 1 Gd f 1 63 0.683422 1 Gd f 3
Vector 141 Occ=0.000000D+00 E= 7.748661D+00
MO Center= -9.0D-01, 1.9D-04, 5.2D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.364432 1 Gd d 0 44 -1.785035 1 Gd d 0
41 1.368965 1 Gd d 2 34 -1.200900 1 Gd d 0
46 -1.033761 1 Gd d 2 36 -0.695195 1 Gd d 2
49 0.617579 1 Gd d 0 51 0.357988 1 Gd d 2
54 -0.180676 1 Gd d 0 37 0.109525 1 Gd d -2
Vector 142 Occ=0.000000D+00 E= 7.750257D+00
MO Center= -9.0D-01, -1.2D-04, 3.7D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.732500 1 Gd d -1 43 -2.062867 1 Gd d -1
33 -1.387983 1 Gd d -1 48 0.713814 1 Gd d -1
53 -0.208483 1 Gd d -1 40 -0.097693 1 Gd d 1
45 0.075387 1 Gd d 1 35 0.049033 1 Gd d 1
135 0.039087 2 Br d -1 50 -0.028246 1 Gd d 1
Vector 143 Occ=0.000000D+00 E= 7.837996D+00
MO Center= -8.5D-01, 4.8D-04, 5.0D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.748690 1 Gd d 1 45 -2.112341 1 Gd d 1
35 -1.386064 1 Gd d 1 50 0.788892 1 Gd d 1
55 -0.205497 1 Gd d 1 132 0.137195 2 Br d 1
69 -0.105887 1 Gd f 2 151 0.105097 2 Br f 2
38 0.097009 1 Gd d -1 22 0.095994 1 Gd pz
Vector 144 Occ=0.000000D+00 E= 7.838973D+00
MO Center= -8.5D-01, -5.5D-04, 1.5D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.748017 1 Gd d -2 42 -2.111755 1 Gd d -2
32 -1.385816 1 Gd d -2 47 0.788662 1 Gd d -2
52 -0.205263 1 Gd d -2 129 0.137229 2 Br d -2
64 0.130606 1 Gd f -3 146 -0.128781 2 Br f -3
71 -0.116000 1 Gd f -3 78 0.104901 1 Gd f -3
Vector 145 Occ=0.000000D+00 E= 7.891263D+00
MO Center= -8.2D-01, 5.0D-05, 2.7D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.402370 1 Gd s 5 -3.439772 1 Gd s
7 -2.827410 1 Gd s 41 -1.899099 1 Gd d 2
46 1.482625 1 Gd d 2 8 1.373323 1 Gd s
4 1.268148 1 Gd s 39 1.099485 1 Gd d 0
3 -0.977666 1 Gd s 36 0.949546 1 Gd d 2
Vector 146 Occ=0.000000D+00 E= 8.288013D+00
MO Center= -7.5D-01, -5.7D-06, 6.5D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.786399 1 Gd s 5 -5.111124 1 Gd s
7 -4.765492 1 Gd s 8 2.343764 1 Gd s
4 1.789147 1 Gd s 41 1.503298 1 Gd d 2
99 -1.422770 2 Br s 3 -1.317958 1 Gd s
46 -1.315788 1 Gd d 2 23 1.182048 1 Gd px
Vector 147 Occ=0.000000D+00 E= 3.597823D+01
MO Center= -9.0D-01, 3.6D-05, 7.0D-09, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.587594 1 Gd py 15 1.571162 1 Gd py
21 -1.321500 1 Gd py 24 0.612706 1 Gd py
12 -0.549624 1 Gd py 27 -0.197804 1 Gd py
30 0.073179 1 Gd py 146 -0.029104 2 Br f -3
Vector 148 Occ=0.000000D+00 E= 3.597836D+01
MO Center= -9.0D-01, -4.2D-06, 1.6D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.587602 1 Gd pz 16 1.571170 1 Gd pz
22 -1.321508 1 Gd pz 25 0.612710 1 Gd pz
13 -0.549627 1 Gd pz 28 -0.197796 1 Gd pz
31 0.073179 1 Gd pz
Vector 149 Occ=0.000000D+00 E= 3.618385D+01
MO Center= -9.2D-01, -3.1D-05, 5.2D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.681636 1 Gd px 14 1.578843 1 Gd px
20 -1.521422 1 Gd px 23 0.847000 1 Gd px
11 -0.533461 1 Gd px 9 0.483490 1 Gd s
99 -0.367113 2 Br s 113 0.325084 2 Br px
100 -0.255132 2 Br s 7 -0.184112 1 Gd s
Vector 150 Occ=0.000000D+00 E= 6.298420D+01
MO Center= -8.9D-01, -1.2D-07, -9.5D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.446960 1 Gd s 4 -7.942460 1 Gd s
5 5.187577 1 Gd s 2 -5.042376 1 Gd s
6 -4.431429 1 Gd s 7 2.165237 1 Gd s
8 -0.965106 1 Gd s 113 -0.356776 2 Br px
99 0.348855 2 Br s 23 -0.277435 1 Gd px
Vector 151 Occ=0.000000D+00 E= 2.245997D+02
MO Center= -9.0D-01, 4.3D-09, 8.1D-10, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 14.096761 1 Gd s 2 -8.583373 1 Gd s
4 -6.206039 1 Gd s 5 2.506108 1 Gd s
6 -1.999147 1 Gd s 7 0.951655 1 Gd s
8 -0.424109 1 Gd s 113 -0.155223 2 Br px
99 0.150126 2 Br s 23 -0.119305 1 Gd px
Vector 152 Occ=0.000000D+00 E= 5.372077D+02
MO Center= -9.0D-01, 2.3D-10, 1.5D-10, r^2= 1.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 13.656920 1 Gd s 2 -10.804370 1 Gd s
4 -4.738498 1 Gd s 5 1.698830 1 Gd s
6 -1.345358 1 Gd s 1 1.097713 1 Gd s
7 0.640796 1 Gd s 8 -0.286161 1 Gd s
113 -0.104655 2 Br px 99 0.100949 2 Br s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 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 17 18 16 14 15 19 20
overlap 1.000 1.000 1.000 0.993 0.994 1.000 0.994 0.993 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 31
overlap 1.000 1.000 1.000 0.987 0.997 1.000 1.000 0.997 0.960 0.958
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 33 39 35 37 36 37 38 32 40
overlap 0.961 0.836 0.995 0.717 0.687 0.738 0.717 0.552 0.857 0.856
alpha 41 42 43 44 45 46 47 48 49 50
beta 43 42 41 44 44 46 47 45 48 49
overlap 0.707 0.855 0.709 0.796 0.534 0.969 0.969 0.901 0.982 0.982
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 52 55 56 53 54 57 58 59
overlap 0.758 0.701 0.671 0.995 0.995 0.998 0.998 0.977 0.995 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 63 64 61 62 65 66 67 68 72
overlap 0.994 0.996 0.998 0.938 0.940 0.912 0.912 0.964 0.965 0.995
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 69 70 73 74 75 77 76 78 80
overlap 0.995 0.998 0.998 0.996 0.995 0.995 0.936 0.992 0.998 0.937
alpha 81 82 83 84 85 86 87 88 89 90
beta 79 82 81 83 84 85 88 86 87 89
overlap 0.990 0.997 0.997 0.949 0.999 0.999 0.961 0.996 0.996 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 90 92 99 94 93 97 98 95 96
overlap 0.998 0.998 0.984 0.977 0.995 0.974 0.989 0.987 0.994 0.997
alpha 101 102 103 104 105 106 107 108 109 110
beta 100 101 102 103 104 107 108 105 106 110
overlap 0.988 0.988 0.984 0.984 0.985 0.975 0.973 0.966 0.966 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 109 113 114 115 111 112 116 117 118 119
overlap 1.000 0.986 0.885 0.884 0.915 0.914 0.981 0.981 0.998 0.981
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 122 121 123 124 127 126 125 128 129
overlap 0.981 0.999 0.999 0.999 0.999 0.999 0.999 0.990 0.992 0.997
alpha 131 132 133 134 135 136 137 138 139 140
beta 130 131 132 137 135 136 134 139 138 140
overlap 1.000 1.000 0.997 0.999 0.999 0.999 0.997 1.000 1.000 0.987
alpha 141 142 143 144 145 146 147 148 149 150
beta 145 141 142 143 144 146 148 147 149 150
overlap 0.868 0.990 0.993 0.993 0.990 0.900 1.000 1.000 1.000 1.000
alpha 151 152
beta 151 152
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 12.7751 (Exact = 12.0000)
center of mass
--------------
x = -0.08419142 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 1224.430987179433 0.000000000000
0.000000000000 0.000000000000 1224.430987179433
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -38.000000 -32.000000 71.000000
1 1 0 0 -4.441656 -20.737627 -31.254914 47.550885
1 0 1 0 0.000590 0.000213 0.000377 0.000000
1 0 0 1 0.000146 0.000085 0.000061 0.000000
2 2 0 0 -28.532087 -245.228762 -224.643702 441.340377
2 1 1 0 0.000241 -0.003917 0.004158 0.000000
2 1 0 1 -0.000219 -0.000131 -0.000088 0.000000
2 0 2 0 -30.071125 -16.723665 -13.347459 0.000000
2 0 1 1 0.000003 -0.000001 0.000005 0.000000
2 0 0 2 -30.069814 -16.724549 -13.345265 0.000000
Task times cpu: 785.9s wall: 819.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-167762.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 52 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 2.24685754342434
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-167762.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 53 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 3.66706383567248
Task times cpu: 0.6s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-167762.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 46 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 6.616000268963486E-002
Task times cpu: 0.6s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-167762.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 47 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 6.744687858055112E-002
Task times cpu: 0.6s wall: 1.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 42 54
current total bytes 0 0
maximum total bytes 516992 49173768
maximum total K-bytes 517 49174
maximum total M-bytes 1 50
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
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, 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: 788.2s wall: 827.0s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME