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=26856 datafilename=dft-m06-2x-188759.cosmo.xyz-538964-2025-4-23-23:37:50
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-184855/nwchemarrows-2024-6-25-17-2-184855.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-184855
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-184855
######################### START NWCHEM INPUT DECK - NWJOB 184855 ########################
#
# NWChemJobId: 6677f9357baf5a8500ca7567
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Jun 23 03:30:08 2024
# - adding tag homolumoresubmitjob:79322:homolumoresubmitjob osmiles:Br.[Tl]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 184855
# - mformula = Br1Tl1
# - name = /srv/arrows/Projects/Work/homolumo-79322.xyz theory{dft} xc{pbe} basis{unknown} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{2} property{mo_coefficients}
# - smiles = Br.[Tl]
# - csmiles = Br.[Tl]
# - InChI = InChI=1S/BrH.Tl/h1H;
# - InChIKey = BWLLDWZFCZDJMH-UHFFFAOYSA-N
# - pubchem_cid = 171000049
# - pubchem_smiles = Br.[Tl]
# - 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 = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# H ________________________ Br
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
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#
#
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# Tl
#
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#
title "swnc: cb theory=dft xc=pbe formula=Br1Tl1 charge=1 mult=2"
#machinejob:Shirky
#vtag= homolumoresubmitjob:79322:homolumoresubmitjob osmiles:Br.[Tl]:osmiles
echo
start dft-pbe-184855
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
Tl -1.114865 0.000000 0.000000
Br 2.138563 0.000000 0.000000
end
basis "ao basis" cartesian print
Br library aug-cc-pVTZ
Tl library Def2-TZVP
end
ecp
Tl library Def2-TZVP
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 2
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-184855.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
58
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe-184855.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
59
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe-184855.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
57
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe-184855.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
58
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 184855 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.2
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bsc120c-pg0-10
program = /opt/nwchem/bin/nwchem
date = Tue Jun 25 17:17:14 2024
compiled = Sun_Jun_23_02:10:29_2024
source = /nwchem
nwchem branch = 7.2.2
nwchem revision = v7.2.0-beta1-575-ga70d8a8008
ga revision = 5.8.0
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-184855/nwchemarrows-2024-6-25-17-2-184855.nw
prefix = dft-pbe-184855.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-184855/dft-pbe-184855.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847638 doubles = 738.9 Mbytes
stack = 96847639 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036788 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-184855
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-184855
NWChem Input Module
-------------------
swnc: cb theory=dft xc=pbe formula=Br1Tl1 charge=1 mult=2
---------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Tl 81.0000 -0.98163776 0.00000000 0.00000000
2 Br 35.0000 2.27179024 0.00000000 0.00000000
Atomic Mass
-----------
Tl 204.974500
Br 79.916500
Effective nuclear repulsion energy (a.u.) 461.1190107524
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Tl -0.98163776 0.00000000 0.00000000
Br 2.27179024 0.00000000 0.00000000
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
Br (Bromine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.06390000E+07 0.000006
1 S 1.59340000E+06 0.000046
1 S 3.62610000E+05 0.000242
1 S 1.02700000E+05 0.001023
1 S 3.35010000E+04 0.003711
1 S 1.20930000E+04 0.011979
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 -0.000917
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 -0.000015
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 -0.000009
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 -0.011183
4 S 1.06390000E+07 -0.000000
4 S 1.59340000E+06 -0.000002
4 S 3.62610000E+05 -0.000009
4 S 1.02700000E+05 -0.000039
4 S 3.35010000E+04 -0.000143
4 S 1.20930000E+04 -0.000463
4 S 4.71590000E+03 -0.001375
4 S 1.95560000E+03 -0.003678
4 S 8.52610000E+02 -0.008898
4 S 3.87670000E+02 -0.017953
4 S 1.82680000E+02 -0.027573
4 S 8.82450000E+01 -0.014095
4 S 3.92630000E+01 0.067256
4 S 1.92340000E+01 0.176693
4 S 9.40570000E+00 0.052886
4 S 4.16010000E+00 -0.307596
4 S 1.89950000E+00 -0.470066
4 S 3.01140000E-01 0.698034
5 S 6.04720000E-01 1.000000
6 S 1.25150000E-01 1.000000
7 S 4.55930000E-02 1.000000
8 P 8.67650000E+03 0.000436
8 P 2.05590000E+03 0.003782
8 P 6.66230000E+02 0.020478
8 P 2.53100000E+02 0.079283
8 P 1.06120000E+02 0.217847
8 P 4.72420000E+01 0.387859
8 P 2.18250000E+01 0.359435
8 P 9.96840000E+00 0.112200
8 P 4.51710000E+00 0.004387
8 P 1.99820000E+00 0.001781
8 P 2.81450000E-01 0.000212
9 P 8.67650000E+03 -0.000175
9 P 2.05590000E+03 -0.001526
9 P 6.66230000E+02 -0.008340
9 P 2.53100000E+02 -0.033220
9 P 1.06120000E+02 -0.095418
9 P 4.72420000E+01 -0.182403
9 P 2.18250000E+01 -0.155831
9 P 9.96840000E+00 0.186790
9 P 4.51710000E+00 0.542773
9 P 1.99820000E+00 0.387331
9 P 2.81450000E-01 -0.004378
10 P 8.67650000E+03 0.000045
10 P 2.05590000E+03 0.000396
10 P 6.66230000E+02 0.002156
10 P 2.53100000E+02 0.008672
10 P 1.06120000E+02 0.024868
10 P 4.72420000E+01 0.048547
10 P 2.18250000E+01 0.039616
10 P 9.96840000E+00 -0.060575
10 P 4.51710000E+00 -0.187170
10 P 1.99820000E+00 -0.137776
10 P 2.81450000E-01 0.576090
11 P 7.09880000E-01 1.000000
12 P 1.02040000E-01 1.000000
13 P 3.51420000E-02 1.000000
14 D 4.03830000E+02 0.001473
14 D 1.21170000E+02 0.012673
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
Tl (Thallium)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 7.29650381E+02 0.000137
1 S 4.66655487E+01 0.006044
1 S 2.09704487E+01 -0.200221
1 S 1.41495887E+01 0.408017
2 S 2.07301343E+01 -0.071861
2 S 6.15276313E+00 0.980575
3 S 1.57573245E+00 1.000000
4 S 7.49801695E-01 1.000000
5 S 1.95368162E-01 1.000000
6 S 7.08787673E-02 1.000000
7 P 1.53838526E+01 0.617179
7 P 1.48149295E+01 -0.728592
7 P 6.72612537E+00 0.404382
8 P 1.96261821E+00 0.431577
8 P 1.03318579E+00 0.392304
8 P 5.38374460E-01 0.140074
9 P 2.44466117E-01 1.000000
10 P 9.07853773E-02 1.000000
11 P 3.34013215E-02 1.000000
12 D 5.76068199E+01 0.000161
12 D 9.73688667E+00 0.024457
12 D 6.92562017E+00 -0.069915
12 D 2.13962307E+00 0.194963
12 D 1.08361871E+00 0.297316
12 D 5.23562982E-01 0.237287
13 D 2.38423094E-01 1.000000
14 D 9.50000000E-02 1.000000
15 F 2.84350000E-01 1.000000
16 F 9.50000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Tl Def2-TZVP 16 59 6s5p3d2f
library name resolved from: environment
library file name is:
ECP "ecp basis" -> "" (cartesian)
-----
Tl (Thallium) Replaces 60 electrons
--------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 5.626399 15.825488
1 U L Both 2.00 5.548952 21.104021
1 U L Both 2.00 2.874946 2.915127
1 U L Both 2.00 2.821451 3.896903
2 U-s Both 2.00 12.167805 281.284663
2 U-s Both 2.00 8.294909 62.434251
2 U-s Both 2.00 5.626399 -15.825488
2 U-s Both 2.00 5.548952 -21.104021
2 U-s Both 2.00 2.874946 -2.915127
2 U-s Both 2.00 2.821451 -3.896903
3 U-p Both 2.00 7.151492 4.633408
3 U-p Both 2.00 5.172865 9.341756
3 U-p Both 2.00 9.891072 72.299253
3 U-p Both 2.00 9.003391 144.558037
3 U-p Both 2.00 5.626399 -15.825488
3 U-p Both 2.00 5.548952 -21.104021
3 U-p Both 2.00 2.874946 -2.915127
3 U-p Both 2.00 2.821451 -3.896903
4 U-d Both 2.00 7.130218 35.943039
4 U-d Both 2.00 6.926906 53.909593
4 U-d Both 2.00 5.417570 10.381939
4 U-d Both 2.00 5.138681 15.583822
4 U-d Both 2.00 5.626399 -15.825488
4 U-d Both 2.00 5.548952 -21.104021
4 U-d Both 2.00 2.874946 -2.915127
4 U-d Both 2.00 2.821451 -3.896903
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=Br1Tl1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Tl Def2-TZVP 16 59 6s5p3d2f
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.85502638 0.00000000 0.00000000 2.223
2 4.29306106 0.00000000 0.00000000 2.160
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 112, 0 ) 0
number of -cosmo- surface points = 224
molecular surface = 105.638 angstrom**2
molecular volume = 77.201 angstrom**3
G(cav/disp) = 1.388 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 21.000 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 : 55
Alpha electrons : 28
Beta electrons : 27
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 128
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
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.
--- ---------- --------- --------- ---------
Tl 1.90 123 14.0 590
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: -2767.68295113
Renormalizing density from 56.00 to 55
Non-variational initial energy
------------------------------
Total energy = -2714.707925
1-e energy = -4048.857487
2-e energy = 1214.600188
HOMO = -0.672389
LUMO = -0.202290
WARNING: movecs_in_org=atomic not equal to movecs_in=/anfhome/eric.bylaska/Work/SNWC/arrows-184855/dft-pbe-184855.movecs
Time after variat. SCF: 5.0
Time prior to 1st pass: 5.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96826062
Stack Space remaining (MW): 96.85 96846500
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -2745.4929555330 -2.87D+03 1.80D-02 3.11D+00 6.0
2.40D-02 3.17D+00
d= 0,ls=0.0,diis 2 -2739.4523389030 6.04D+00 1.99D-02 5.78D+00 7.1
2.48D-02 6.08D+00
d= 0,ls=0.0,diis 3 -2744.9740025387 -5.52D+00 1.10D-02 1.60D+00 7.8
7.53D-03 1.39D+00
d= 0,ls=0.0,diis 4 -2745.7862493066 -8.12D-01 1.14D-02 1.65D-01 8.4
2.05D-02 2.16D-01
d= 0,ls=0.5,diis 5 -2742.5865829671 3.20D+00 8.94D-04 2.72D+00 9.1
8.39D-04 2.71D+00
d= 0,ls=0.5,diis 6 -2742.9156891635 -3.29D-01 4.73D-04 2.60D+00 9.8
4.58D-04 2.56D+00
d= 0,ls=0.5,diis 7 -2743.1481974431 -2.33D-01 3.61D-04 2.55D+00 10.4
3.73D-04 2.48D+00
d= 0,ls=0.5,diis 8 -2743.3255094206 -1.77D-01 3.89D-04 2.51D+00 11.1
3.68D-04 2.40D+00
d= 0,ls=0.5,diis 9 -2743.4405926153 -1.15D-01 7.77D-04 2.48D+00 11.7
7.67D-04 2.36D+00
d= 0,ls=0.5,diis 10 -2743.7777701683 -3.37D-01 8.99D-04 2.34D+00 12.4
8.26D-04 2.14D+00
d= 0,ls=0.5,diis 11 -2744.1891787922 -4.11D-01 1.74D-03 2.11D+00 13.1
1.29D-03 1.79D+00
d= 0,ls=0.5,diis 12 -2744.8481318793 -6.59D-01 1.53D-03 1.58D+00 13.7
9.91D-04 1.12D+00
d= 0,ls=0.5,diis 13 -2745.3213762964 -4.73D-01 1.35D-03 1.07D+00 14.5
9.08D-04 6.36D-01
d= 0,ls=0.5,diis 14 -2745.5363968046 -2.15D-01 1.90D-03 7.95D-01 15.1
1.26D-03 4.44D-01
d= 0,ls=0.5,diis 15 -2745.8541779854 -3.18D-01 1.62D-03 3.08D-01 15.8
9.72D-04 1.52D-01
d= 0,ls=0.5,diis 16 -2746.0264391835 -1.72D-01 9.64D-04 8.33D-02 16.5
5.39D-04 3.77D-02
d= 0,ls=0.5,diis 17 -2746.0819222922 -5.55D-02 6.37D-04 2.59D-02 17.2
3.67D-04 1.08D-02
Resetting Diis
d= 0,ls=0.5,diis 18 -2746.1018108865 -1.99D-02 4.70D-04 1.08D-02 17.9
2.25D-04 4.60D-03
d= 0,ls=0.5,diis 19 -2746.1108579398 -9.05D-03 5.15D-04 4.97D-03 18.8
4.04D-04 2.20D-03
d= 0,ls=0.5,diis 20 -2746.1166817544 -5.82D-03 2.81D-04 1.83D-03 19.6
2.15D-04 1.02D-03
d= 0,ls=0.5,diis 21 -2746.1185713895 -1.89D-03 2.12D-04 5.55D-04 20.3
1.61D-04 2.23D-04
d= 0,ls=0.5,diis 22 -2746.1193273142 -7.56D-04 1.47D-04 2.50D-04 21.1
9.09D-05 7.98D-05
d= 0,ls=0.5,diis 23 -2746.1196711432 -3.44D-04 8.42D-05 1.52D-04 21.9
5.25D-05 5.80D-05
d= 0,ls=0.5,diis 24 -2746.1198578668 -1.87D-04 5.56D-05 8.90D-05 22.7
3.67D-05 3.82D-05
d= 0,ls=0.5,diis 25 -2746.1199628671 -1.05D-04 3.73D-05 4.91D-05 23.5
2.50D-05 2.26D-05
d= 0,ls=0.5,diis 26 -2746.1200219373 -5.91D-05 2.57D-05 2.58D-05 24.3
1.69D-05 1.24D-05
d= 0,ls=0.5,diis 27 -2746.1200539986 -3.21D-05 1.86D-05 1.33D-05 25.2
1.25D-05 6.63D-06
d= 0,ls=0.5,diis 28 -2746.1200712313 -1.72D-05 1.34D-05 6.93D-06 26.0
9.07D-06 3.60D-06
d= 0,ls=0.5,diis 29 -2746.1200805121 -9.28D-06 9.67D-06 3.59D-06 26.7
6.71D-06 1.94D-06
d= 0,ls=0.5,diis 30 -2746.1200854338 -4.92D-06 7.09D-06 1.90D-06 27.5
5.05D-06 1.07D-06
d= 0,ls=0.5,diis 31 -2746.1200880872 -2.65D-06 5.13D-06 1.00D-06 28.3
3.76D-06 5.85D-07
d= 0,ls=0.5,diis 32 -2746.1200895217 -1.43D-06 3.75D-06 5.36D-07 29.1
2.83D-06 3.26D-07
d= 0,ls=0.5,diis 33 -2746.1200902997 -7.78D-07 2.73D-06 2.85D-07 29.9
2.11D-06 1.79D-07
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96825134
Stack Space remaining (MW): 96.85 96846500
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -2746.2255840017 -1.05D-01 2.52D-03 1.43D-03 32.2
2.51D-03 1.19D-03
d= 0,ls=0.5,diis 2 -2746.2275636805 -1.98D-03 9.32D-04 3.49D-04 33.7
9.26D-04 3.33D-04
d= 0,ls=0.5,diis 3 -2746.2281271653 -5.63D-04 3.66D-04 1.18D-04 35.2
3.61D-04 1.17D-04
d= 0,ls=0.5,diis 4 -2746.2283441139 -2.17D-04 1.34D-04 4.94D-05 36.6
1.32D-04 5.14D-05
d= 0,ls=0.5,diis 5 -2746.2284360889 -9.20D-05 5.00D-05 1.98D-05 38.1
5.04D-05 2.18D-05
d= 0,ls=0.5,diis 6 -2746.2284762556 -4.02D-05 2.58D-05 7.92D-06 39.5
2.76D-05 9.36D-06
d= 0,ls=0.5,diis 7 -2746.2284934854 -1.72D-05 1.59D-05 3.43D-06 41.0
1.76D-05 4.24D-06
d= 0,ls=0.5,diis 8 -2746.2285010175 -7.53D-06 9.85D-06 1.52D-06 42.5
1.13D-05 1.97D-06
d= 0,ls=0.5,diis 9 -2746.2285044394 -3.42D-06 6.38D-06 6.83D-07 43.9
7.46D-06 9.12D-07
d= 0,ls=0.5,diis 10 -2746.2285059801 -1.54D-06 4.12D-06 3.27D-07 45.3
4.93D-06 4.44D-07
d= 0,ls=0.5,diis 11 -2746.2285066879 -7.08D-07 2.66D-06 1.51D-07 46.8
3.27D-06 2.10D-07
Total DFT energy = -2746.228507016583
One electron energy = -4099.903087955227
Coulomb energy = 1349.743482372998
Exchange-Corr. energy = -105.612238516513
Nuclear repulsion energy = 119.549373158028
COSMO energy = -10.006036075869
Numeric. integr. density = 55.000000057835
Total iterative time = 43.1s
COSMO solvation results
-----------------------
gas phase energy = -2746.120090721083
sol phase energy = -2746.228507016583
(electrostatic) solvation energy = 0.108416295500 ( 68.03 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811026D+02
MO Center= 2.3D+00, -9.7D-16, -9.8D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.000678 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.188674D+01
MO Center= 2.3D+00, -1.4D-12, -1.4D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.968892 2 Br s 62 -0.061199 2 Br s
65 -0.039909 2 Br s 63 -0.032311 2 Br s
85 0.030773 2 Br dxx 88 0.030835 2 Br dyy
90 0.030835 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.580507D+01
MO Center= 2.3D+00, 1.3D-12, 1.3D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.706978 2 Br py 69 0.707451 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.579787D+01
MO Center= 2.3D+00, -3.4D-14, -3.6D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.000240 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.579748D+01
MO Center= 2.3D+00, -4.5D-14, -4.2D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.707450 2 Br py 69 -0.706977 2 Br pz
Vector 6 Occ=1.000000D+00 E=-8.472334D+00
MO Center= 2.3D+00, -3.0D-11, -3.0D-11, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.938280 2 Br s 64 0.062544 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.354809D+00
MO Center= 2.3D+00, 1.6D-11, 1.6D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.710507 2 Br py 72 0.710981 2 Br pz
74 0.044861 2 Br py 75 0.044891 2 Br pz
77 0.027666 2 Br py 78 0.027685 2 Br pz
Vector 8 Occ=1.000000D+00 E=-6.334913D+00
MO Center= 2.3D+00, -9.3D-12, -9.3D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.009139 2 Br px 73 0.069103 2 Br px
76 0.035472 2 Br px 109 -0.025544 2 Br fxxx
Vector 9 Occ=1.000000D+00 E=-6.333655D+00
MO Center= 2.3D+00, -9.7D-12, -9.7D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.710236 2 Br py 72 -0.709762 2 Br pz
74 0.042353 2 Br py 75 -0.042325 2 Br pz
77 0.027048 2 Br py 78 -0.027030 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.863408D+00
MO Center= -9.8D-01, 7.9D-09, 7.9D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -1.019297 1 Tl s 2 0.931113 1 Tl s
4 -0.386440 1 Tl s 1 -0.281283 1 Tl s
6 -0.027459 1 Tl s
Vector 11 Occ=1.000000D+00 E=-2.874912D+00
MO Center= -9.8D-01, -1.1D-08, -1.1D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.794043 1 Tl py 12 0.794577 1 Tl pz
8 -0.188819 1 Tl py 9 -0.188946 1 Tl pz
Vector 12 Occ=1.000000D+00 E=-2.874819D+00
MO Center= -9.8D-01, -2.9D-10, -2.9D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.794583 1 Tl py 12 -0.794050 1 Tl pz
8 -0.188947 1 Tl py 9 0.188820 1 Tl pz
Vector 13 Occ=1.000000D+00 E=-2.874059D+00
MO Center= -9.8D-01, -5.1D-10, -5.1D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.123403 1 Tl px 7 -0.267144 1 Tl px
Vector 14 Occ=1.000000D+00 E=-2.555671D+00
MO Center= 2.3D+00, 8.2D-12, 8.2D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.425768 2 Br dyz 85 -0.504484 2 Br dxx
88 0.251821 2 Br dyy 90 0.252773 2 Br dzz
95 0.127734 2 Br dyz 91 -0.045357 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.550999D+00
MO Center= 2.3D+00, 3.8D-12, 3.8D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.182446 2 Br dxy 87 1.183236 2 Br dxz
92 0.105020 2 Br dxy 93 0.105090 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.550058D+00
MO Center= 2.3D+00, 6.3D-12, 6.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.836442 2 Br dyy 90 -0.836442 2 Br dzz
94 0.074167 2 Br dyy 96 -0.074167 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.535114D+00
MO Center= 2.3D+00, -1.1D-12, -5.4D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.184361 2 Br dxy 87 -1.183570 2 Br dxz
92 0.102281 2 Br dxy 93 -0.102213 2 Br dxz
Vector 18 Occ=1.000000D+00 E=-2.535111D+00
MO Center= 2.3D+00, -5.2D-13, -1.1D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.874964 2 Br dyz 85 0.824192 2 Br dxx
88 -0.412403 2 Br dyy 90 -0.411818 2 Br dzz
95 0.075580 2 Br dyz 91 0.071178 2 Br dxx
94 -0.035670 2 Br dyy 96 -0.035619 2 Br dzz
Vector 19 Occ=1.000000D+00 E=-7.464305D-01
MO Center= 2.2D+00, -4.9D-10, -4.9D-10, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.637506 2 Br s 65 0.409599 2 Br s
64 0.268842 2 Br s 66 0.044331 2 Br s
97 -0.042652 2 Br dxx 62 -0.036185 2 Br s
100 -0.036255 2 Br dyy 102 -0.036238 2 Br dzz
106 -0.033510 2 Br dyy 108 -0.033511 2 Br dzz
Vector 20 Occ=1.000000D+00 E=-6.023562D-01
MO Center= -9.8D-01, -2.7D-09, -2.7D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.561834 1 Tl dyz 32 0.277209 1 Tl dyz
22 -0.063060 1 Tl dxx 25 0.031537 1 Tl dyy
27 0.031580 1 Tl dzz
Vector 21 Occ=1.000000D+00 E=-6.023058D-01
MO Center= -9.8D-01, -2.2D-09, -2.2D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.782863 1 Tl dyy 27 -0.782908 1 Tl dzz
31 0.138901 1 Tl dyy 33 -0.138909 1 Tl dzz
Vector 22 Occ=1.000000D+00 E=-6.019812D-01
MO Center= -9.8D-01, -6.0D-09, -6.0D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.105815 1 Tl dxy 24 1.106566 1 Tl dxz
29 0.197398 1 Tl dxy 30 0.197532 1 Tl dxz
Vector 23 Occ=1.000000D+00 E=-6.019298D-01
MO Center= -9.7D-01, 3.8D-09, 3.8D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.898505 1 Tl dxx 25 -0.449558 1 Tl dyy
27 -0.449476 1 Tl dzz 28 0.161353 1 Tl dxx
26 0.109596 1 Tl dyz 31 -0.081258 1 Tl dyy
33 -0.081243 1 Tl dzz 65 -0.039890 2 Br s
63 -0.032949 2 Br s 73 -0.028899 2 Br px
Vector 24 Occ=1.000000D+00 E=-6.018375D-01
MO Center= -9.8D-01, -1.8D-10, -1.8D-10, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.106661 1 Tl dxy 24 -1.105911 1 Tl dxz
29 0.197427 1 Tl dxy 30 -0.197293 1 Tl dxz
Vector 25 Occ=1.000000D+00 E=-3.743138D-01
MO Center= -4.4D-01, -2.5D-09, -2.5D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.749517 1 Tl s 5 0.710522 1 Tl s
3 -0.561556 1 Tl s 2 0.371054 1 Tl s
4 -0.344217 1 Tl s 73 -0.143347 2 Br px
76 -0.123156 2 Br px 34 -0.106473 1 Tl dxx
37 -0.106061 1 Tl dyy 39 -0.106061 1 Tl dzz
Vector 26 Occ=1.000000D+00 E=-3.466525D-01
MO Center= 2.3D+00, 5.8D-10, 5.8D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.293505 2 Br py 75 0.293700 2 Br pz
77 0.264288 2 Br py 78 0.264464 2 Br pz
80 0.149747 2 Br py 81 0.149846 2 Br pz
71 -0.082324 2 Br py 72 -0.082379 2 Br pz
116 0.068983 2 Br fyyz 117 0.068992 2 Br fyzz
Vector 27 Occ=1.000000D+00 E=-3.028972D-01
MO Center= 2.3D+00, -5.9D-11, -5.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.296868 2 Br py 75 -0.296671 2 Br pz
77 0.255335 2 Br py 78 -0.255165 2 Br pz
80 0.173828 2 Br py 81 -0.173712 2 Br pz
71 -0.075527 2 Br py 72 0.075477 2 Br pz
120 0.049371 2 Br fxxy 121 -0.049338 2 Br fxxz
Vector 28 Occ=1.000000D+00 E=-3.004722D-01
MO Center= 1.6D+00, 2.0D-09, 2.0D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.407611 1 Tl s 73 0.378272 2 Br px
5 0.339860 1 Tl s 76 0.336649 2 Br px
3 -0.261054 1 Tl s 79 0.217453 2 Br px
2 0.172376 1 Tl s 4 -0.167495 1 Tl s
70 -0.103041 2 Br px 10 0.068217 1 Tl px
Vector 29 Occ=0.000000D+00 E=-8.072351D-02
MO Center= -9.3D-01, -1.4D-09, -1.4D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.361403 1 Tl py 18 0.361641 1 Tl pz
11 -0.278992 1 Tl py 12 -0.279176 1 Tl pz
14 0.247323 1 Tl py 15 0.247485 1 Tl pz
20 0.200174 1 Tl py 21 0.200305 1 Tl pz
8 0.055665 1 Tl py 9 0.055701 1 Tl pz
Vector 30 Occ=0.000000D+00 E=-8.015115D-02
MO Center= -9.3D-01, 2.1D-10, 2.0D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.362209 1 Tl py 18 -0.361971 1 Tl pz
11 -0.279440 1 Tl py 12 0.279257 1 Tl pz
14 0.247655 1 Tl py 15 -0.247493 1 Tl pz
20 0.202140 1 Tl py 21 -0.202007 1 Tl pz
8 0.055754 1 Tl py 9 -0.055718 1 Tl pz
Vector 31 Occ=0.000000D+00 E=-6.741682D-02
MO Center= -8.4D-01, -1.2D-09, -1.2D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.506678 1 Tl px 10 -0.390817 1 Tl px
13 0.347134 1 Tl px 19 0.342338 1 Tl px
65 -0.142590 2 Br s 63 -0.139228 2 Br s
76 0.104555 2 Br px 82 0.104253 2 Br px
73 0.094432 2 Br px 79 0.089548 2 Br px
Vector 32 Occ=0.000000D+00 E= 6.746480D-03
MO Center= 2.4D+00, 3.6D-09, 3.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.315092 2 Br s 65 0.772242 2 Br s
103 -0.736157 2 Br dxx 106 -0.695307 2 Br dyy
108 -0.695304 2 Br dzz 64 -0.673650 2 Br s
97 -0.535063 2 Br dxx 100 -0.476740 2 Br dyy
102 -0.476733 2 Br dzz 19 -0.381658 1 Tl px
Vector 33 Occ=0.000000D+00 E= 4.041532D-02
MO Center= 1.6D+00, 1.7D-08, 1.7D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.956304 2 Br s 82 -1.741576 2 Br px
5 -0.940763 1 Tl s 19 -0.878109 1 Tl px
6 0.827240 1 Tl s 34 -0.681354 1 Tl dxx
73 0.576898 2 Br px 79 0.501499 2 Br px
37 -0.430271 1 Tl dyy 39 -0.430271 1 Tl dzz
Vector 34 Occ=0.000000D+00 E= 4.302432D-02
MO Center= 2.6D+00, -1.1D-08, -1.1D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.976925 2 Br py 84 0.977444 2 Br pz
74 -0.543611 2 Br py 75 -0.543899 2 Br pz
80 -0.519114 2 Br py 81 -0.519387 2 Br pz
71 -0.235758 2 Br py 72 -0.235883 2 Br pz
125 0.235880 2 Br fyyy 126 0.236781 2 Br fyyz
Vector 35 Occ=0.000000D+00 E= 4.402052D-02
MO Center= 2.5D+00, 2.5D-11, 2.6D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.989044 2 Br py 84 -0.988516 2 Br pz
74 -0.568987 2 Br py 75 0.568681 2 Br pz
80 -0.554221 2 Br py 81 0.553922 2 Br pz
71 -0.247872 2 Br py 72 0.247738 2 Br pz
125 0.245736 2 Br fyyy 126 -0.245402 2 Br fyyz
Vector 36 Occ=0.000000D+00 E= 7.008596D-02
MO Center= -1.5D+00, 8.6D-09, 8.6D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.659794 1 Tl px 16 -0.963042 1 Tl px
66 -0.733064 2 Br s 79 0.379814 2 Br px
13 -0.354606 1 Tl px 103 -0.272263 2 Br dxx
5 0.258971 1 Tl s 73 0.238963 2 Br px
82 -0.229987 2 Br px 10 0.226778 1 Tl px
Vector 37 Occ=0.000000D+00 E= 8.754040D-02
MO Center= -1.4D+00, -1.4D-08, -1.4D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.222999 1 Tl py 21 1.223550 1 Tl pz
17 -0.916705 1 Tl py 18 -0.917118 1 Tl pz
83 -0.443920 2 Br py 84 -0.444117 2 Br pz
14 -0.302193 1 Tl py 15 -0.302329 1 Tl pz
46 0.195651 1 Tl fyyy 47 0.195490 1 Tl fyyz
Vector 38 Occ=0.000000D+00 E= 8.761650D-02
MO Center= -1.3D+00, 8.3D-10, 8.3D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.226147 1 Tl py 21 -1.225593 1 Tl pz
17 -0.919916 1 Tl py 18 0.919500 1 Tl pz
83 -0.458376 2 Br py 84 0.458167 2 Br pz
14 -0.303281 1 Tl py 15 0.303144 1 Tl pz
46 0.195727 1 Tl fyyy 47 -0.195579 1 Tl fyyz
Vector 39 Occ=0.000000D+00 E= 1.174396D-01
MO Center= 1.9D+00, -6.2D-10, -6.1D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.700755 2 Br dyy 108 -0.700558 2 Br dzz
37 0.283908 1 Tl dyy 39 -0.284058 1 Tl dzz
94 0.109580 2 Br dyy 96 -0.109550 2 Br dzz
88 -0.094177 2 Br dyy 90 0.094164 2 Br dzz
100 0.071202 2 Br dyy 102 -0.071050 2 Br dzz
Vector 40 Occ=0.000000D+00 E= 1.175415D-01
MO Center= 1.8D+00, -2.7D-09, -2.7D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.394342 2 Br dyz 38 0.574526 1 Tl dyz
6 0.218797 1 Tl s 95 0.217737 2 Br dyz
89 -0.187027 2 Br dyz 101 0.140460 2 Br dyz
26 -0.139625 1 Tl dyz 66 -0.128102 2 Br s
16 0.109768 1 Tl px 65 -0.104895 2 Br s
Vector 41 Occ=0.000000D+00 E= 1.202454D-01
MO Center= 1.3D+00, -1.5D-09, -1.5D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.810383 2 Br dxy 105 0.810913 2 Br dxz
35 -0.491996 1 Tl dxy 36 -0.492319 1 Tl dxz
17 0.234549 1 Tl py 18 0.234703 1 Tl pz
23 0.185819 1 Tl dxy 24 0.185941 1 Tl dxz
98 0.158385 2 Br dxy 99 0.158490 2 Br dxz
Vector 42 Occ=0.000000D+00 E= 1.283230D-01
MO Center= 1.2D+00, 5.9D-10, 6.0D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.812651 2 Br dxy 105 -0.812118 2 Br dxz
35 -0.550879 1 Tl dxy 36 0.550518 1 Tl dxz
17 0.221827 1 Tl py 18 -0.221682 1 Tl pz
23 0.196128 1 Tl dxy 24 -0.195999 1 Tl dxz
92 0.130874 2 Br dxy 93 -0.130788 2 Br dxz
Vector 43 Occ=0.000000D+00 E= 1.642553D-01
MO Center= 1.0D-01, 4.9D-09, 4.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.975910 1 Tl s 5 -2.873910 1 Tl s
37 -2.707158 1 Tl dyy 39 -2.707228 1 Tl dzz
65 -2.570735 2 Br s 34 -1.715630 1 Tl dxx
106 1.012977 2 Br dyy 108 1.012944 2 Br dzz
66 -0.758803 2 Br s 100 0.742850 2 Br dyy
Vector 44 Occ=0.000000D+00 E= 1.852440D-01
MO Center= -5.5D-01, -1.6D-09, -1.6D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.819718 1 Tl dyz 107 -0.637296 2 Br dyz
6 0.491575 1 Tl s 26 -0.374349 1 Tl dyz
32 -0.235832 1 Tl dyz 65 -0.218165 2 Br s
5 -0.211064 1 Tl s 37 -0.201207 1 Tl dyy
39 -0.201186 1 Tl dzz 82 -0.118300 2 Br px
Vector 45 Occ=0.000000D+00 E= 1.859795D-01
MO Center= -5.7D-01, -1.2D-09, -1.2D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.914667 1 Tl dyy 39 -0.914424 1 Tl dzz
106 -0.318498 2 Br dyy 108 0.318458 2 Br dzz
25 -0.188265 1 Tl dyy 27 0.188250 1 Tl dzz
31 -0.118230 1 Tl dyy 33 0.118265 1 Tl dzz
100 -0.054526 2 Br dyy 102 0.054474 2 Br dzz
Vector 46 Occ=0.000000D+00 E= 2.080841D-01
MO Center= 2.0D+00, 1.5D-09, 1.5D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.496468 2 Br s 6 2.263624 1 Tl s
66 2.003110 2 Br s 103 -1.696000 2 Br dxx
79 -1.405886 2 Br px 73 -1.151643 2 Br px
34 -1.039177 1 Tl dxx 82 0.901079 2 Br px
97 -0.888593 2 Br dxx 16 0.854754 1 Tl px
Vector 47 Occ=0.000000D+00 E= 2.319200D-01
MO Center= 1.3D+00, 3.1D-08, 3.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.361102 1 Tl s 66 6.462292 2 Br s
65 3.509907 2 Br s 5 -3.050359 1 Tl s
37 -2.720211 1 Tl dyy 39 -2.720240 1 Tl dzz
106 -2.618359 2 Br dyy 108 -2.618304 2 Br dzz
34 -2.133711 1 Tl dxx 103 -1.962271 2 Br dxx
Vector 48 Occ=0.000000D+00 E= 2.467900D-01
MO Center= 8.4D-01, -5.5D-08, -5.5D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.335710 1 Tl dxy 36 1.336583 1 Tl dxz
80 1.165591 2 Br py 81 1.166350 2 Br pz
74 0.973870 2 Br py 75 0.974505 2 Br pz
104 0.863314 2 Br dxy 105 0.863878 2 Br dxz
83 -0.830757 2 Br py 84 -0.831299 2 Br pz
Vector 49 Occ=0.000000D+00 E= 2.517469D-01
MO Center= 8.4D-01, 2.4D-10, 2.8D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.358235 1 Tl dxy 36 -1.357349 1 Tl dxz
80 1.082469 2 Br py 81 -1.081759 2 Br pz
104 0.952856 2 Br dxy 105 -0.952234 2 Br dxz
74 0.915777 2 Br py 75 -0.915177 2 Br pz
83 -0.799684 2 Br py 84 0.799161 2 Br pz
Vector 50 Occ=0.000000D+00 E= 2.592171D-01
MO Center= 3.3D-01, 2.7D-08, 2.7D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.623534 1 Tl s 34 -4.285804 1 Tl dxx
5 -3.467810 1 Tl s 37 -2.514981 1 Tl dyy
39 -2.514982 1 Tl dzz 73 1.587121 2 Br px
82 -1.444013 2 Br px 66 1.302358 2 Br s
79 1.121542 2 Br px 119 -1.107169 2 Br fxxx
Vector 51 Occ=0.000000D+00 E= 2.790611D-01
MO Center= 1.3D+00, 2.9D-09, 2.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.589990 2 Br py 81 2.591639 2 Br pz
74 1.969261 2 Br py 75 1.970516 2 Br pz
120 -1.358374 2 Br fxxy 121 -1.359239 2 Br fxxz
125 -1.354502 2 Br fyyy 128 -1.355360 2 Br fzzz
126 -1.348543 2 Br fyyz 127 -1.347673 2 Br fyzz
Vector 52 Occ=0.000000D+00 E= 2.848371D-01
MO Center= 1.4D+00, 9.4D-11, 9.3D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.662497 2 Br py 81 -2.660801 2 Br pz
74 2.039547 2 Br py 75 -2.038248 2 Br pz
120 -1.415643 2 Br fxxy 121 1.414741 2 Br fxxz
125 -1.411093 2 Br fyyy 126 1.416979 2 Br fyyz
127 -1.417870 2 Br fyzz 128 1.410189 2 Br fzzz
Vector 53 Occ=0.000000D+00 E= 3.949599D-01
MO Center= 1.9D-01, 2.6D-09, 2.6D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 5.570818 2 Br px 6 -3.679884 1 Tl s
34 3.508454 1 Tl dxx 73 2.575262 2 Br px
119 -2.224561 2 Br fxxx 103 -2.168406 2 Br dxx
122 -2.109248 2 Br fxyy 124 -2.109224 2 Br fxzz
5 1.965742 1 Tl s 70 1.542800 2 Br px
Vector 54 Occ=0.000000D+00 E= 4.481290D-01
MO Center= -1.8D-01, 1.9D-10, 1.9D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.882640 1 Tl px 79 2.463862 2 Br px
34 2.249964 1 Tl dxx 65 -2.233312 2 Br s
40 -1.664907 1 Tl fxxx 6 -1.535473 1 Tl s
5 1.056787 1 Tl s 43 -1.006882 1 Tl fxyy
45 -1.006890 1 Tl fxzz 122 -0.780641 2 Br fxyy
Vector 55 Occ=0.000000D+00 E= 4.556744D-01
MO Center= -9.8D-01, -7.5D-09, -7.5D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.209279 1 Tl py 18 2.210289 1 Tl pz
41 -1.210756 1 Tl fxxy 42 -1.211309 1 Tl fxxz
46 -1.074730 1 Tl fyyy 47 -1.074910 1 Tl fyyz
48 -1.074420 1 Tl fyzz 49 -1.075222 1 Tl fzzz
20 -0.803217 1 Tl py 21 -0.803584 1 Tl pz
Vector 56 Occ=0.000000D+00 E= 4.557423D-01
MO Center= -9.8D-01, -4.9D-10, -4.9D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.211059 1 Tl py 18 -2.210049 1 Tl pz
41 -1.213546 1 Tl fxxy 42 1.212991 1 Tl fxxz
46 -1.075382 1 Tl fyyy 47 1.073524 1 Tl fyyz
48 -1.074016 1 Tl fyzz 49 1.074890 1 Tl fzzz
20 -0.804173 1 Tl py 21 0.803806 1 Tl pz
Vector 57 Occ=0.000000D+00 E= 5.147838D-01
MO Center= 2.2D+00, 4.6D-13, -2.3D-13, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.153278 2 Br dyz 107 -1.830915 2 Br dyz
16 -0.891383 1 Tl px 6 -0.859615 1 Tl s
79 -0.722939 2 Br px 65 0.652856 2 Br s
103 0.492946 2 Br dxx 66 0.449497 2 Br s
44 -0.421214 1 Tl fxyz 97 -0.375442 2 Br dxx
Vector 58 Occ=0.000000D+00 E= 5.154902D-01
MO Center= 2.2D+00, 1.3D-10, 1.3D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.097719 2 Br dyy 102 -1.097705 2 Br dzz
106 -0.932434 2 Br dyy 108 0.932481 2 Br dzz
43 -0.216689 1 Tl fxyy 45 0.216655 1 Tl fxzz
88 -0.176438 2 Br dyy 90 0.176441 2 Br dzz
94 0.094885 2 Br dyy 96 -0.094881 2 Br dzz
Vector 59 Occ=0.000000D+00 E= 5.397907D-01
MO Center= 2.2D+00, 9.3D-10, 9.3D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.585548 2 Br dxy 105 -1.586598 2 Br dxz
98 1.506600 2 Br dxy 99 1.507596 2 Br dxz
120 -0.695994 2 Br fxxy 121 -0.696454 2 Br fxxz
41 -0.357875 1 Tl fxxy 42 -0.358111 1 Tl fxxz
35 -0.260398 1 Tl dxy 36 -0.260571 1 Tl dxz
Vector 60 Occ=0.000000D+00 E= 5.568455D-01
MO Center= 2.1D+00, -1.2D-10, -1.4D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.495645 2 Br dxy 105 1.494657 2 Br dxz
98 1.460661 2 Br dxy 99 -1.459696 2 Br dxz
120 -0.822597 2 Br fxxy 121 0.822053 2 Br fxxz
41 -0.481389 1 Tl fxxy 42 0.481069 1 Tl fxxz
74 0.312665 2 Br py 75 -0.312458 2 Br pz
Vector 61 Occ=0.000000D+00 E= 5.608296D-01
MO Center= 1.7D+00, -4.1D-09, -4.1D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.771923 1 Tl s 16 3.887067 1 Tl px
5 -3.142009 1 Tl s 79 3.033277 2 Br px
103 -2.552529 2 Br dxx 97 1.562294 2 Br dxx
37 -1.510393 1 Tl dyy 39 -1.510373 1 Tl dzz
66 -1.454805 2 Br s 65 -1.437601 2 Br s
Vector 62 Occ=0.000000D+00 E= 5.975174D-01
MO Center= 5.2D-01, -3.6D-11, -3.6D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.301349 2 Br fxxy 121 1.302214 2 Br fxxz
41 1.104379 1 Tl fxxy 42 1.105113 1 Tl fxxz
74 -0.662697 2 Br py 75 -0.663138 2 Br pz
98 0.552226 2 Br dxy 99 0.552592 2 Br dxz
104 -0.488902 2 Br dxy 105 -0.489226 2 Br dxz
Vector 63 Occ=0.000000D+00 E= 6.058316D-01
MO Center= 5.9D-01, -4.3D-10, -4.3D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.196566 2 Br fxxy 121 -1.195772 2 Br fxxz
41 1.079062 1 Tl fxxy 42 -1.078346 1 Tl fxxz
98 0.710382 2 Br dxy 99 -0.709910 2 Br dxz
74 -0.644321 2 Br py 75 0.643894 2 Br pz
104 -0.611725 2 Br dxy 105 0.611319 2 Br dxz
Vector 64 Occ=0.000000D+00 E= 6.256197D-01
MO Center= -7.5D-02, 5.8D-10, 5.8D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.031301 1 Tl fxyz 123 -2.082198 2 Br fxyz
6 0.502934 1 Tl s 54 0.450586 1 Tl fxyz
107 -0.357620 2 Br dyz 101 0.299971 2 Br dyz
113 0.297205 2 Br fxyz 5 -0.207448 1 Tl s
79 0.160735 2 Br px 16 0.133187 1 Tl px
Vector 65 Occ=0.000000D+00 E= 6.256283D-01
MO Center= -7.6D-02, 6.5D-10, 6.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.515777 1 Tl fxyy 45 -1.515390 1 Tl fxzz
122 -1.046088 2 Br fxyy 124 1.047733 2 Br fxzz
53 0.225333 1 Tl fxyy 55 -0.225378 1 Tl fxzz
106 -0.175527 2 Br dyy 108 0.173869 2 Br dzz
112 0.149405 2 Br fxyy 114 -0.149174 2 Br fxzz
Vector 66 Occ=0.000000D+00 E= 6.454025D-01
MO Center= -9.3D-01, -6.2D-10, -6.2D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.541741 1 Tl fyyz 48 -1.537996 1 Tl fyzz
46 0.508006 1 Tl fyyy 49 -0.509257 1 Tl fzzz
57 0.246067 1 Tl fyyz 58 -0.245469 1 Tl fyzz
126 0.215222 2 Br fyyz 127 -0.214675 2 Br fyzz
56 0.080940 1 Tl fyyy 59 -0.081139 1 Tl fzzz
Vector 67 Occ=0.000000D+00 E= 6.454036D-01
MO Center= -9.3D-01, -7.7D-10, -7.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.532537 1 Tl fyyz 48 1.536288 1 Tl fyzz
46 -0.514751 1 Tl fyyy 49 -0.513506 1 Tl fzzz
57 0.244515 1 Tl fyyz 58 0.245113 1 Tl fyzz
126 0.226899 2 Br fyyz 127 0.227432 2 Br fyzz
56 -0.082100 1 Tl fyyy 59 -0.081902 1 Tl fzzz
Vector 68 Occ=0.000000D+00 E= 6.877104D-01
MO Center= 7.1D-01, 1.4D-09, 1.4D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.722141 1 Tl s 65 -5.486620 2 Br s
5 -3.505349 1 Tl s 73 -2.890239 2 Br px
37 -2.095877 1 Tl dyy 39 -2.095877 1 Tl dzz
34 -2.026616 1 Tl dxx 119 1.996180 2 Br fxxx
79 -1.958429 2 Br px 66 -1.923321 2 Br s
Vector 69 Occ=0.000000D+00 E= 6.984206D-01
MO Center= 2.2D+00, 1.9D-10, 1.9D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.729411 2 Br fyyz 127 -1.725352 2 Br fyzz
125 0.659128 2 Br fyyy 128 -0.660399 2 Br fzzz
116 -0.211970 2 Br fyyz 117 0.211598 2 Br fyzz
47 -0.175252 1 Tl fyyz 48 0.174810 1 Tl fyzz
74 -0.101537 2 Br py 75 0.101436 2 Br pz
Vector 70 Occ=0.000000D+00 E= 6.984960D-01
MO Center= 2.2D+00, 1.9D-10, 1.9D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.850259 2 Br fyyz 127 1.854200 2 Br fyzz
125 -0.535926 2 Br fyyy 128 -0.534537 2 Br fzzz
47 -0.205636 1 Tl fyyz 48 -0.206049 1 Tl fyzz
116 -0.149237 2 Br fyyz 117 -0.149668 2 Br fyzz
74 -0.099118 2 Br py 75 -0.099209 2 Br pz
Vector 71 Occ=0.000000D+00 E= 7.327981D-01
MO Center= 1.4D+00, 6.5D-11, 6.5D-11, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.761603 2 Br fxyy 124 -1.761530 2 Br fxzz
43 0.902657 1 Tl fxyy 45 -0.902626 1 Tl fxzz
31 0.277620 1 Tl dyy 33 -0.277662 1 Tl dzz
53 0.185973 1 Tl fxyy 55 -0.185967 1 Tl fxzz
25 -0.152313 1 Tl dyy 27 0.152309 1 Tl dzz
Vector 72 Occ=0.000000D+00 E= 7.331924D-01
MO Center= 1.4D+00, 4.3D-10, 4.3D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.510509 2 Br fxyz 6 2.866118 1 Tl s
44 1.784874 1 Tl fxyz 5 -1.340453 1 Tl s
34 -0.844502 1 Tl dxx 37 -0.774491 1 Tl dyy
39 -0.774599 1 Tl dzz 32 0.557926 1 Tl dyz
79 -0.419034 2 Br px 65 -0.396332 2 Br s
Vector 73 Occ=0.000000D+00 E= 7.487497D-01
MO Center= -7.1D-01, 1.8D-09, 1.8D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 45.970294 1 Tl s 5 -21.070187 1 Tl s
34 -12.094970 1 Tl dxx 37 -11.989557 1 Tl dyy
39 -11.989546 1 Tl dzz 28 -2.968732 1 Tl dxx
31 -2.650961 1 Tl dyy 33 -2.650994 1 Tl dzz
66 1.732644 2 Br s 4 -1.445075 1 Tl s
Vector 74 Occ=0.000000D+00 E= 7.987438D-01
MO Center= -9.6D-01, -8.1D-11, -8.2D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.840639 1 Tl dyz 38 -1.720041 1 Tl dyz
26 -1.328559 1 Tl dyz 123 -0.858962 2 Br fxyz
44 -0.398803 1 Tl fxyz 6 0.293220 1 Tl s
107 0.277131 2 Br dyz 101 -0.152109 2 Br dyz
5 -0.128506 1 Tl s 73 0.103013 2 Br px
Vector 75 Occ=0.000000D+00 E= 7.990357D-01
MO Center= -9.6D-01, 7.7D-10, 7.7D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.420897 1 Tl dyy 33 -1.420864 1 Tl dzz
37 -0.860353 1 Tl dyy 39 0.860454 1 Tl dzz
25 -0.664486 1 Tl dyy 27 0.664480 1 Tl dzz
122 -0.426860 2 Br fxyy 124 0.426951 2 Br fxzz
43 -0.198741 1 Tl fxyy 45 0.198750 1 Tl fxzz
Vector 76 Occ=0.000000D+00 E= 8.281808D-01
MO Center= -1.2D+00, 2.2D-08, 2.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.039310 1 Tl dxy 30 2.040624 1 Tl dxz
35 -1.605762 1 Tl dxy 36 -1.606797 1 Tl dxz
23 -0.901557 1 Tl dxy 24 -0.902138 1 Tl dxz
74 -0.759207 2 Br py 75 -0.759698 2 Br pz
104 -0.586809 2 Br dxy 105 -0.587187 2 Br dxz
Vector 77 Occ=0.000000D+00 E= 8.285396D-01
MO Center= -1.2D+00, 1.3D-09, 1.3D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.050032 1 Tl dxy 30 -2.048711 1 Tl dxz
35 -1.610930 1 Tl dxy 36 1.609892 1 Tl dxz
23 -0.907415 1 Tl dxy 24 0.906831 1 Tl dxz
74 -0.627510 2 Br py 75 0.627107 2 Br pz
104 -0.591705 2 Br dxy 105 0.591324 2 Br dxz
Vector 78 Occ=0.000000D+00 E= 8.331793D-01
MO Center= 2.5D+00, -1.7D-08, -1.7D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 18.622657 2 Br s 64 -5.893660 2 Br s
66 4.912342 2 Br s 97 -4.635513 2 Br dxx
103 -4.609909 2 Br dxx 100 -4.548556 2 Br dyy
102 -4.548553 2 Br dzz 73 -4.494568 2 Br px
106 -4.081742 2 Br dyy 108 -4.081741 2 Br dzz
Vector 79 Occ=0.000000D+00 E= 8.404520D-01
MO Center= -9.1D-01, -8.8D-09, -8.8D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.497140 1 Tl s 65 9.786998 2 Br s
34 -5.223575 1 Tl dxx 5 -4.732407 1 Tl s
64 -2.806684 2 Br s 79 -2.692697 2 Br px
37 -2.460571 1 Tl dyy 39 -2.460567 1 Tl dzz
16 -2.427030 1 Tl px 66 2.381072 2 Br s
Vector 80 Occ=0.000000D+00 E= 8.712898D-01
MO Center= 1.5D+00, 2.4D-09, 2.4D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.106695 2 Br py 75 4.109411 2 Br pz
120 -3.247699 2 Br fxxy 121 -3.249850 2 Br fxxz
71 2.140920 2 Br py 72 2.142335 2 Br pz
126 -1.834895 2 Br fyyz 127 -1.833736 2 Br fyzz
125 -1.807291 2 Br fyyy 128 -1.808503 2 Br fzzz
Vector 81 Occ=0.000000D+00 E= 8.836797D-01
MO Center= 1.4D+00, -6.8D-11, -7.1D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.371982 2 Br py 75 -3.369064 2 Br pz
120 -3.008464 2 Br fxxy 121 3.006228 2 Br fxxz
71 1.755270 2 Br py 72 -1.753748 2 Br pz
125 -1.363138 2 Br fyyy 128 1.361863 2 Br fzzz
126 1.325816 2 Br fyyz 127 -1.327156 2 Br fyzz
Vector 82 Occ=0.000000D+00 E= 8.838273D-01
MO Center= 1.9D+00, 3.6D-09, 3.6D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.805216 2 Br py 75 5.809425 2 Br pz
125 -3.363362 2 Br fyyy 128 -3.365695 2 Br fzzz
126 -3.308785 2 Br fyyz 127 -3.306345 2 Br fyzz
71 3.049510 2 Br py 72 3.051719 2 Br pz
80 2.918819 2 Br py 81 2.920888 2 Br pz
Vector 83 Occ=0.000000D+00 E= 8.998774D-01
MO Center= 2.0D+00, -8.8D-11, -9.3D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.470824 2 Br py 75 -6.466571 2 Br pz
126 3.647255 2 Br fyyz 127 -3.649547 2 Br fyzz
125 -3.596110 2 Br fyyy 128 3.593712 2 Br fzzz
71 3.402071 2 Br py 72 -3.399835 2 Br pz
80 3.113314 2 Br py 81 -3.111269 2 Br pz
Vector 84 Occ=0.000000D+00 E= 9.929160D-01
MO Center= 1.6D+00, 3.2D-10, 3.2D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.489778 2 Br px 79 7.401689 2 Br px
122 -6.243945 2 Br fxyy 124 -6.243866 2 Br fxzz
119 -4.610679 2 Br fxxx 70 4.471255 2 Br px
65 4.062395 2 Br s 103 -3.443065 2 Br dxx
109 -2.595670 2 Br fxxx 112 -2.567848 2 Br fxyy
Vector 85 Occ=0.000000D+00 E= 1.111850D+00
MO Center= 8.7D-01, 1.4D-11, 1.3D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 13.092198 1 Tl s 5 -5.255177 1 Tl s
16 3.085299 1 Tl px 37 -2.854118 1 Tl dyy
39 -2.854114 1 Tl dzz 103 -2.456075 2 Br dxx
79 2.427949 2 Br px 34 -1.913693 1 Tl dxx
43 -1.812503 1 Tl fxyy 45 -1.812497 1 Tl fxzz
Vector 86 Occ=0.000000D+00 E= 1.448657D+00
MO Center= -9.8D-01, -2.0D-09, -2.0D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.246650 1 Tl py 15 5.250056 1 Tl pz
46 -3.484228 1 Tl fyyy 47 -3.486566 1 Tl fyyz
48 -3.484303 1 Tl fyzz 49 -3.486491 1 Tl fzzz
41 -3.462430 1 Tl fxxy 42 -3.464678 1 Tl fxxz
17 1.671617 1 Tl py 18 1.672703 1 Tl pz
Vector 87 Occ=0.000000D+00 E= 1.448919D+00
MO Center= -9.8D-01, -1.5D-11, -1.4D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.251078 1 Tl py 15 -5.247671 1 Tl pz
46 -3.486843 1 Tl fyyy 47 3.484433 1 Tl fyyz
48 -3.486696 1 Tl fyzz 49 3.484580 1 Tl fzzz
41 -3.466145 1 Tl fxxy 42 3.463895 1 Tl fxxz
17 1.672534 1 Tl py 18 -1.671448 1 Tl pz
Vector 88 Occ=0.000000D+00 E= 1.504780D+00
MO Center= -1.5D-01, 1.6D-10, 1.7D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 18.144353 2 Br s 13 -6.869630 1 Tl px
100 -5.449248 2 Br dyy 102 -5.449290 2 Br dzz
64 -5.328122 2 Br s 97 -5.044669 2 Br dxx
40 4.666945 1 Tl fxxx 43 4.647880 1 Tl fxyy
45 4.647879 1 Tl fxzz 103 -2.393052 2 Br dxx
Vector 89 Occ=0.000000D+00 E= 1.574491D+00
MO Center= 2.1D+00, 2.0D-09, 2.0D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 60.446926 2 Br s 6 18.962797 1 Tl s
64 -18.159157 2 Br s 97 -17.835561 2 Br dxx
100 -17.400304 2 Br dyy 102 -17.400307 2 Br dzz
103 -8.273685 2 Br dxx 106 -8.229483 2 Br dyy
108 -8.229482 2 Br dzz 66 7.174468 2 Br s
Vector 90 Occ=0.000000D+00 E= 1.819484D+00
MO Center= -8.8D-01, 4.7D-09, 4.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 75.572242 1 Tl s 5 -24.328859 1 Tl s
34 -18.442873 1 Tl dxx 37 -18.201133 1 Tl dyy
39 -18.201128 1 Tl dzz 65 -17.144663 2 Br s
31 -8.652852 1 Tl dyy 33 -8.652856 1 Tl dzz
28 -8.419955 1 Tl dxx 4 -7.045919 1 Tl s
Vector 91 Occ=0.000000D+00 E= 1.828438D+00
MO Center= 2.2D+00, 1.1D-09, 1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.387244 1 Tl s 95 2.691616 2 Br dyz
101 -2.667409 2 Br dyz 5 -2.569274 1 Tl s
37 -1.998352 1 Tl dyy 39 -1.998413 1 Tl dzz
34 -1.933475 1 Tl dxx 65 -1.297279 2 Br s
107 1.097101 2 Br dyz 28 -1.017431 1 Tl dxx
Vector 92 Occ=0.000000D+00 E= 1.828851D+00
MO Center= 2.2D+00, -1.0D-09, -1.0D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.362969 2 Br dyy 96 -1.362990 2 Br dzz
100 -1.350237 2 Br dyy 102 1.350198 2 Br dzz
106 0.555315 2 Br dyy 108 -0.555345 2 Br dzz
88 -0.397763 2 Br dyy 90 0.397766 2 Br dzz
112 -0.255259 2 Br fxyy 114 0.255246 2 Br fxzz
Vector 93 Occ=0.000000D+00 E= 1.835812D+00
MO Center= 1.9D+00, -6.8D-09, -6.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -1.668576 2 Br dxy 99 -1.669688 2 Br dxz
92 1.642890 2 Br dxy 93 1.643984 2 Br dxz
110 -1.082939 2 Br fxxy 111 -1.083661 2 Br fxxz
104 0.800057 2 Br dxy 105 0.800590 2 Br dxz
120 0.663878 2 Br fxxy 121 0.664320 2 Br fxxz
Vector 94 Occ=0.000000D+00 E= 1.860000D+00
MO Center= 1.9D+00, -5.7D-10, -5.7D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -1.468732 2 Br dxy 99 1.467756 2 Br dxz
92 1.457522 2 Br dxy 93 -1.456553 2 Br dxz
110 -1.046228 2 Br fxxy 111 1.045531 2 Br fxxz
116 0.711412 2 Br fyyz 117 -0.709224 2 Br fyzz
104 0.704513 2 Br dxy 105 -0.704045 2 Br dxz
Vector 95 Occ=0.000000D+00 E= 1.869678D+00
MO Center= 2.3D+00, 9.7D-10, 9.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.487774 2 Br fyyz 117 2.492486 2 Br fyzz
126 -1.608182 2 Br fyyz 127 -1.611422 2 Br fyzz
115 -0.700118 2 Br fyyy 118 -0.698460 2 Br fzzz
125 0.549782 2 Br fyyy 128 0.548709 2 Br fzzz
98 0.372392 2 Br dxy 99 0.372634 2 Br dxz
Vector 96 Occ=0.000000D+00 E= 1.871448D+00
MO Center= 2.2D+00, 8.6D-10, 8.7D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.234006 2 Br fyyz 117 -2.229612 2 Br fyzz
126 -1.565363 2 Br fyyz 127 1.562422 2 Br fyzz
98 0.788981 2 Br dxy 99 -0.788454 2 Br dxz
92 -0.770813 2 Br dxy 93 0.770298 2 Br dxz
115 0.714622 2 Br fyyy 118 -0.716109 2 Br fzzz
Vector 97 Occ=0.000000D+00 E= 1.875405D+00
MO Center= 1.9D+00, 6.0D-10, 6.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.287402 2 Br fxyz 123 -3.546577 2 Br fxyz
6 -2.031341 1 Tl s 54 -1.373158 1 Tl fxyz
5 0.638443 1 Tl s 34 0.586659 1 Tl dxx
44 0.578830 1 Tl fxyz 37 0.508860 1 Tl dyy
39 0.508779 1 Tl dzz 65 0.380904 2 Br s
Vector 98 Occ=0.000000D+00 E= 1.876182D+00
MO Center= 1.9D+00, 8.3D-10, 8.3D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.649840 2 Br fxyy 114 -2.649847 2 Br fxzz
122 -1.776911 2 Br fxyy 124 1.776914 2 Br fxzz
53 -0.692650 1 Tl fxyy 55 0.692650 1 Tl fxzz
43 0.292691 1 Tl fxyy 45 -0.292690 1 Tl fxzz
94 0.108353 2 Br dyy 96 -0.108354 2 Br dzz
Vector 99 Occ=0.000000D+00 E= 1.917256D+00
MO Center= 1.8D+00, 7.3D-09, 7.3D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.707458 2 Br fxxy 111 1.708596 2 Br fxxz
120 -1.517359 2 Br fxxy 121 -1.518371 2 Br fxxz
98 -1.102195 2 Br dxy 99 -1.102931 2 Br dxz
92 1.001283 2 Br dxy 93 1.001951 2 Br dxz
51 0.810373 1 Tl fxxy 52 0.810913 1 Tl fxxz
Vector 100 Occ=0.000000D+00 E= 1.934849D+00
MO Center= 1.4D+00, -8.5D-09, -8.5D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 7.093349 2 Br s 73 -6.450070 2 Br px
6 4.347716 1 Tl s 70 -3.706272 2 Br px
100 -2.721037 2 Br dyy 102 -2.720833 2 Br dzz
64 -2.127131 2 Br s 76 2.106359 2 Br px
103 -2.022364 2 Br dxx 13 1.994352 1 Tl px
Vector 101 Occ=0.000000D+00 E= 1.940120D+00
MO Center= 1.7D+00, 6.7D-11, 4.4D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.618237 2 Br fxxy 111 -1.617158 2 Br fxxz
120 -1.415869 2 Br fxxy 121 1.414926 2 Br fxxz
98 -1.145376 2 Br dxy 99 1.144613 2 Br dxz
92 1.057128 2 Br dxy 93 -1.056424 2 Br dxz
51 0.885344 1 Tl fxxy 52 -0.884754 1 Tl fxxz
Vector 102 Occ=0.000000D+00 E= 1.991088D+00
MO Center= -9.7D-01, 6.3D-10, 6.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.872586 1 Tl fyyz 58 1.874666 1 Tl fyzz
47 -1.084280 1 Tl fyyz 48 -1.085484 1 Tl fyzz
56 -0.622395 1 Tl fyyy 59 -0.621703 1 Tl fzzz
46 0.360842 1 Tl fyyy 49 0.360440 1 Tl fzzz
116 -0.127428 2 Br fyyz 117 -0.127570 2 Br fyzz
Vector 103 Occ=0.000000D+00 E= 1.991090D+00
MO Center= -9.7D-01, 7.0D-10, 7.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.870412 1 Tl fyyz 58 -1.868334 1 Tl fyzz
47 -1.082759 1 Tl fyyz 48 1.081555 1 Tl fyzz
56 0.625899 1 Tl fyyy 59 -0.626592 1 Tl fzzz
46 -0.363137 1 Tl fyyy 49 0.363539 1 Tl fzzz
116 -0.131214 2 Br fyyz 117 0.131071 2 Br fyzz
Vector 104 Occ=0.000000D+00 E= 2.012912D+00
MO Center= -6.2D-01, 4.8D-10, 4.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.100645 1 Tl fxyz 44 -2.483925 1 Tl fxyz
113 1.862084 2 Br fxyz 123 -1.480772 2 Br fxyz
6 -0.508788 1 Tl s 101 -0.217215 2 Br dyz
122 -0.186908 2 Br fxyy 124 -0.187634 2 Br fxzz
107 0.180157 2 Br dyz 34 0.176790 1 Tl dxx
Vector 105 Occ=0.000000D+00 E= 2.013356D+00
MO Center= -6.2D-01, 2.9D-10, 2.9D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.050388 1 Tl fxyy 55 -2.050380 1 Tl fxzz
43 -1.243027 1 Tl fxyy 45 1.243017 1 Tl fxzz
112 0.951886 2 Br fxyy 114 -0.951941 2 Br fxzz
122 -0.754178 2 Br fxyy 124 0.754242 2 Br fxzz
100 -0.109279 2 Br dyy 102 0.109288 2 Br dzz
Vector 106 Occ=0.000000D+00 E= 2.092699D+00
MO Center= 1.9D+00, 2.2D-10, 2.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.361901 1 Tl s 112 -2.381390 2 Br fxyy
114 -2.381047 2 Br fxzz 122 2.190990 2 Br fxyy
124 2.190758 2 Br fxzz 34 -1.915863 1 Tl dxx
65 -1.914386 2 Br s 79 -1.839439 2 Br px
103 1.767103 2 Br dxx 5 -1.619958 1 Tl s
Vector 107 Occ=0.000000D+00 E= 2.119891D+00
MO Center= -1.3D-01, 3.4D-10, 3.4D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.776397 2 Br fxxy 111 -1.777578 2 Br fxxz
51 1.699140 1 Tl fxxy 52 1.700271 1 Tl fxxz
41 -1.243144 1 Tl fxxy 42 -1.243971 1 Tl fxxz
74 1.243284 2 Br py 75 1.244108 2 Br pz
120 0.868619 2 Br fxxy 121 0.869198 2 Br fxxz
Vector 108 Occ=0.000000D+00 E= 2.127759D+00
MO Center= 3.1D-02, 5.7D-11, 5.6D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.841218 2 Br fxxy 111 -1.839993 2 Br fxxz
51 -1.642802 1 Tl fxxy 52 1.641710 1 Tl fxxz
41 1.227628 1 Tl fxxy 42 -1.226812 1 Tl fxxz
120 -1.024849 2 Br fxxy 121 1.024169 2 Br fxxz
74 -1.010811 2 Br py 75 1.010135 2 Br pz
Vector 109 Occ=0.000000D+00 E= 2.203267D+00
MO Center= 2.3D+00, 7.8D-10, 7.8D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 18.433697 2 Br py 75 18.445885 2 Br pz
71 10.572192 2 Br py 72 10.579182 2 Br pz
77 -6.210516 2 Br py 78 -6.214623 2 Br pz
120 -5.966029 2 Br fxxy 121 -5.969974 2 Br fxxz
125 -5.963055 2 Br fyyy 126 -5.970714 2 Br fyyz
Vector 110 Occ=0.000000D+00 E= 2.225427D+00
MO Center= 2.3D+00, 2.3D-11, 8.0D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 18.552591 2 Br py 75 -18.540330 2 Br pz
71 10.637396 2 Br py 72 -10.630366 2 Br pz
77 -6.239527 2 Br py 78 6.235403 2 Br pz
120 -5.970326 2 Br fxxy 121 5.966380 2 Br fxxz
125 -5.981889 2 Br fyyy 126 5.974002 2 Br fyyz
Vector 111 Occ=0.000000D+00 E= 2.287017D+00
MO Center= 3.5D-02, 1.5D-10, 1.5D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.010107 2 Br px 6 5.463698 1 Tl s
122 -4.385401 2 Br fxyy 124 -4.385359 2 Br fxzz
79 4.218804 2 Br px 70 4.077889 2 Br px
109 -2.824558 2 Br fxxx 76 -2.684055 2 Br px
16 2.374093 1 Tl px 5 -2.003611 1 Tl s
Vector 112 Occ=0.000000D+00 E= 2.360875D+00
MO Center= 2.1D+00, 6.6D-11, 7.4D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 26.015457 2 Br px 70 14.880341 2 Br px
65 13.528694 2 Br s 119 -9.250785 2 Br fxxx
76 -8.761149 2 Br px 122 -8.491135 2 Br fxyy
124 -8.491141 2 Br fxzz 112 -7.483965 2 Br fxyy
114 -7.483967 2 Br fxzz 109 -7.029448 2 Br fxxx
Vector 113 Occ=0.000000D+00 E= 3.924774D+00
MO Center= -9.8D-01, -2.3D-10, -2.3D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.609774 1 Tl py 15 7.614832 1 Tl pz
41 -3.769027 1 Tl fxxy 42 -3.771533 1 Tl fxxz
46 -3.783566 1 Tl fyyy 47 -3.786072 1 Tl fyyz
48 -3.783557 1 Tl fyzz 49 -3.786081 1 Tl fzzz
51 -2.558278 1 Tl fxxy 52 -2.559978 1 Tl fxxz
Vector 114 Occ=0.000000D+00 E= 3.924945D+00
MO Center= -9.8D-01, 3.8D-11, 3.7D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.615808 1 Tl py 15 -7.610750 1 Tl pz
41 -3.772228 1 Tl fxxy 42 3.769723 1 Tl fxxz
46 -3.786642 1 Tl fyyy 47 3.784048 1 Tl fyyz
48 -3.786563 1 Tl fyzz 49 3.784127 1 Tl fzzz
51 -2.560226 1 Tl fxxy 52 2.558526 1 Tl fxxz
Vector 115 Occ=0.000000D+00 E= 3.988489D+00
MO Center= -8.8D-01, 4.1D-10, 4.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.161323 1 Tl px 40 -5.718632 1 Tl fxxx
43 -5.683534 1 Tl fxyy 45 -5.683534 1 Tl fxzz
50 -3.673307 1 Tl fxxx 53 -3.691169 1 Tl fxyy
55 -3.691168 1 Tl fxzz 65 2.839115 2 Br s
6 -2.204746 1 Tl s 16 1.850449 1 Tl px
Vector 116 Occ=0.000000D+00 E= 4.212857D+00
MO Center= 2.0D+00, -1.4D-09, -1.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.394443 2 Br s 73 -7.200027 2 Br px
62 -6.363664 2 Br s 65 -6.195684 2 Br s
63 -4.923122 2 Br s 70 -3.825912 2 Br px
97 3.105280 2 Br dxx 100 2.970185 2 Br dyy
102 2.970186 2 Br dzz 109 2.673503 2 Br fxxx
Vector 117 Occ=0.000000D+00 E= 4.294633D+00
MO Center= 2.3D+00, 1.4D-09, 1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 27.738719 2 Br py 75 27.757159 2 Br pz
71 14.844108 2 Br py 72 14.853976 2 Br pz
110 -10.011125 2 Br fxxy 111 -10.017780 2 Br fxxz
115 -9.992584 2 Br fyyy 116 -9.987686 2 Br fyyz
117 -9.981028 2 Br fyzz 118 -9.999219 2 Br fzzz
Vector 118 Occ=0.000000D+00 E= 4.327234D+00
MO Center= 2.3D+00, -3.9D-12, 2.4D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 27.650037 2 Br py 75 -27.631670 2 Br pz
71 14.793403 2 Br py 72 -14.783576 2 Br pz
110 -9.983588 2 Br fxxy 111 9.976956 2 Br fxxz
115 -9.965213 2 Br fyyy 116 9.970390 2 Br fyyz
117 -9.976994 2 Br fyzz 118 9.958585 2 Br fzzz
Vector 119 Occ=0.000000D+00 E= 4.402074D+00
MO Center= 1.9D+00, 2.3D-10, 2.2D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 38.146001 2 Br px 6 21.213793 1 Tl s
70 20.482139 2 Br px 109 -13.579165 2 Br fxxx
112 -13.554122 2 Br fxyy 114 -13.554113 2 Br fxzz
122 -10.010316 2 Br fxyy 124 -10.010321 2 Br fxzz
119 -9.957110 2 Br fxxx 76 -9.122333 2 Br px
Vector 120 Occ=0.000000D+00 E= 4.583326D+00
MO Center= -5.0D-01, 9.3D-10, 9.3D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 53.995964 1 Tl s 4 -20.783600 1 Tl s
73 -17.592156 2 Br px 34 -13.036912 1 Tl dxx
37 -12.827105 1 Tl dyy 39 -12.827105 1 Tl dzz
5 -10.655438 1 Tl s 3 10.252848 1 Tl s
70 -9.467810 2 Br px 31 -8.201051 1 Tl dyy
Vector 121 Occ=0.000000D+00 E= 9.225407D+00
MO Center= 2.2D+00, -3.3D-11, -3.1D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 46.220884 2 Br s 65 41.467212 2 Br s
62 35.884040 2 Br s 64 -20.706882 2 Br s
97 -18.477126 2 Br dxx 100 -18.384363 2 Br dyy
102 -18.384366 2 Br dzz 91 -13.221799 2 Br dxx
94 -13.266901 2 Br dyy 96 -13.266899 2 Br dzz
Vector 122 Occ=0.000000D+00 E= 1.469948D+01
MO Center= -9.9D-01, -1.2D-09, -1.2D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.663699 1 Tl s 5 24.667114 1 Tl s
6 -21.015208 1 Tl s 3 -16.565409 1 Tl s
22 -14.545206 1 Tl dxx 25 -14.544314 1 Tl dyy
27 -14.544314 1 Tl dzz 2 -6.910700 1 Tl s
34 5.002732 1 Tl dxx 37 5.008022 1 Tl dyy
Vector 123 Occ=0.000000D+00 E= 3.941085D+01
MO Center= -9.8D-01, 2.7D-09, 2.7D-09, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.440999 1 Tl py 15 1.441965 1 Tl pz
8 -0.992375 1 Tl py 9 -0.993040 1 Tl pz
51 -0.697439 1 Tl fxxy 52 -0.697906 1 Tl fxxz
56 -0.696732 1 Tl fyyy 57 -0.697198 1 Tl fyyz
58 -0.696731 1 Tl fyzz 59 -0.697199 1 Tl fzzz
Vector 124 Occ=0.000000D+00 E= 3.941089D+01
MO Center= -9.8D-01, 5.8D-13, -1.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.441967 1 Tl py 15 -1.441001 1 Tl pz
8 -0.993041 1 Tl py 9 0.992375 1 Tl pz
51 -0.697907 1 Tl fxxy 52 0.697440 1 Tl fxxz
56 -0.697199 1 Tl fyyy 57 0.696733 1 Tl fyyz
58 -0.697200 1 Tl fyzz 59 0.696732 1 Tl fzzz
Vector 125 Occ=0.000000D+00 E= 3.943482D+01
MO Center= -9.8D-01, 3.4D-11, 3.4D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.146931 1 Tl px 7 -1.404914 1 Tl px
40 -1.062842 1 Tl fxxx 43 -1.057510 1 Tl fxyy
45 -1.057510 1 Tl fxzz 50 -1.012611 1 Tl fxxx
53 -1.015013 1 Tl fxyy 55 -1.015013 1 Tl fxzz
10 0.868326 1 Tl px 6 -0.683050 1 Tl s
Vector 126 Occ=0.000000D+00 E= 5.638778D+01
MO Center= -9.8D-01, -1.7D-09, -1.7D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 26.945594 1 Tl s 5 22.064120 1 Tl s
22 -13.414798 1 Tl dxx 25 -13.415311 1 Tl dyy
27 -13.415311 1 Tl dzz 2 -12.776650 1 Tl s
3 -9.309542 1 Tl s 1 5.933211 1 Tl s
6 -4.859441 1 Tl s 28 -3.246505 1 Tl dxx
Vector 127 Occ=0.000000D+00 E= 7.760181D+01
MO Center= 2.3D+00, 5.9D-15, 1.5D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 26.562966 2 Br s 85 -15.973633 2 Br dxx
88 -15.972843 2 Br dyy 90 -15.972843 2 Br dzz
61 15.306857 2 Br s 64 13.099392 2 Br s
63 5.236347 2 Br s 91 -4.091924 2 Br dxx
94 -4.096607 2 Br dyy 96 -4.096607 2 Br dzz
Vector 128 Occ=0.000000D+00 E= 1.380185D+02
MO Center= -9.8D-01, 3.1D-11, 3.1D-11, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.410094 1 Tl s 5 9.666545 1 Tl s
2 -6.847724 1 Tl s 22 -5.891149 1 Tl dxx
25 -5.891449 1 Tl dyy 27 -5.891449 1 Tl dzz
1 4.644653 1 Tl s 3 -3.630370 1 Tl s
28 -1.572960 1 Tl dxx 31 -1.571904 1 Tl dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.811005D+02
MO Center= 2.3D+00, -9.2D-16, -9.2D-16, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.000676 2 Br s
Vector 2 Occ=1.000000D+00 E=-6.188570D+01
MO Center= 2.3D+00, -1.4D-12, -1.4D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.968770 2 Br s 62 -0.061453 2 Br s
65 -0.039934 2 Br s 63 -0.032415 2 Br s
85 0.030893 2 Br dxx 88 0.030937 2 Br dyy
90 0.030937 2 Br dzz
Vector 3 Occ=1.000000D+00 E=-5.580110D+01
MO Center= 2.3D+00, 1.3D-12, 1.3D-12, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.706980 2 Br py 69 0.707453 2 Br pz
Vector 4 Occ=1.000000D+00 E=-5.579697D+01
MO Center= 2.3D+00, -3.1D-14, -3.3D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.000241 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.579658D+01
MO Center= 2.3D+00, -4.3D-14, -4.2D-14, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.707450 2 Br py 69 -0.706978 2 Br pz
Vector 6 Occ=1.000000D+00 E=-8.469460D+00
MO Center= 2.3D+00, -2.9D-11, -2.9D-11, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.938729 2 Br s 64 0.061900 2 Br s
Vector 7 Occ=1.000000D+00 E=-6.347975D+00
MO Center= 2.3D+00, 1.5D-11, 1.5D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.710630 2 Br py 72 0.711105 2 Br pz
74 0.044236 2 Br py 75 0.044266 2 Br pz
77 0.027080 2 Br py 78 0.027098 2 Br pz
Vector 8 Occ=1.000000D+00 E=-6.333470D+00
MO Center= 2.3D+00, -8.9D-12, -8.9D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.009117 2 Br px 73 0.068836 2 Br px
76 0.035379 2 Br px 109 -0.025164 2 Br fxxx
Vector 9 Occ=1.000000D+00 E=-6.332234D+00
MO Center= 2.3D+00, -9.3D-12, -9.4D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.710285 2 Br py 72 -0.709811 2 Br pz
74 0.042285 2 Br py 75 -0.042257 2 Br pz
77 0.026933 2 Br py 78 -0.026915 2 Br pz
Vector 10 Occ=1.000000D+00 E=-4.863406D+00
MO Center= -9.8D-01, 7.9D-09, 7.9D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -1.019303 1 Tl s 2 0.931118 1 Tl s
4 -0.386433 1 Tl s 1 -0.281284 1 Tl s
6 -0.027489 1 Tl s
Vector 11 Occ=1.000000D+00 E=-2.874897D+00
MO Center= -9.8D-01, -1.1D-08, -1.1D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.794042 1 Tl py 12 0.794576 1 Tl pz
8 -0.188819 1 Tl py 9 -0.188946 1 Tl pz
Vector 12 Occ=1.000000D+00 E=-2.874818D+00
MO Center= -9.8D-01, -2.9D-10, -2.9D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.794582 1 Tl py 12 -0.794048 1 Tl pz
8 -0.188947 1 Tl py 9 0.188820 1 Tl pz
Vector 13 Occ=1.000000D+00 E=-2.874063D+00
MO Center= -9.8D-01, -5.2D-10, -5.2D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.123395 1 Tl px 7 -0.267143 1 Tl px
Vector 14 Occ=1.000000D+00 E=-2.548002D+00
MO Center= 2.3D+00, 1.0D-11, 1.0D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.417048 2 Br dyz 85 -0.515667 2 Br dxx
88 0.257513 2 Br dyy 90 0.258459 2 Br dzz
95 0.121151 2 Br dyz 91 -0.046805 2 Br dxx
Vector 15 Occ=1.000000D+00 E=-2.545266D+00
MO Center= 2.3D+00, 4.4D-12, 4.4D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.183883 2 Br dxy 87 1.184674 2 Br dxz
92 0.101727 2 Br dxy 93 0.101795 2 Br dxz
Vector 16 Occ=1.000000D+00 E=-2.544360D+00
MO Center= 2.3D+00, 6.9D-12, 6.9D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.837448 2 Br dyy 90 -0.837448 2 Br dzz
94 0.071861 2 Br dyy 96 -0.071861 2 Br dzz
Vector 17 Occ=1.000000D+00 E=-2.534321D+00
MO Center= 2.3D+00, -5.4D-13, -7.2D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.184572 2 Br dxy 87 -1.183781 2 Br dxz
92 0.101794 2 Br dxy 93 -0.101726 2 Br dxz
Vector 18 Occ=1.000000D+00 E=-2.534313D+00
MO Center= 2.3D+00, -6.9D-13, -5.7D-13, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.893221 2 Br dyz 85 0.817846 2 Br dxx
88 -0.409231 2 Br dyy 90 -0.408635 2 Br dzz
95 0.076633 2 Br dyz 91 0.070226 2 Br dxx
94 -0.035352 2 Br dyy 96 -0.035301 2 Br dzz
Vector 19 Occ=1.000000D+00 E=-7.124754D-01
MO Center= 2.2D+00, 3.4D-11, 3.4D-11, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.643835 2 Br s 65 0.405849 2 Br s
64 0.281804 2 Br s 100 -0.042172 2 Br dyy
102 -0.042180 2 Br dzz 22 0.041924 1 Tl dxx
62 -0.037398 2 Br s 66 0.036171 2 Br s
97 -0.029228 2 Br dxx 103 -0.028865 2 Br dxx
Vector 20 Occ=1.000000D+00 E=-6.023553D-01
MO Center= -9.8D-01, -2.7D-09, -2.7D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.562511 1 Tl dyz 32 0.277357 1 Tl dyz
22 -0.057029 1 Tl dxx 25 0.028525 1 Tl dyy
27 0.028564 1 Tl dzz
Vector 21 Occ=1.000000D+00 E=-6.023051D-01
MO Center= -9.8D-01, -2.2D-09, -2.2D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.782856 1 Tl dyy 27 -0.782897 1 Tl dzz
31 0.138914 1 Tl dyy 33 -0.138921 1 Tl dzz
Vector 22 Occ=1.000000D+00 E=-6.019762D-01
MO Center= -9.8D-01, -2.9D-09, -2.9D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.105816 1 Tl dxy 24 1.106571 1 Tl dxz
29 0.197473 1 Tl dxy 30 0.197608 1 Tl dxz
Vector 23 Occ=1.000000D+00 E=-6.018781D-01
MO Center= -9.8D-01, -1.7D-10, -1.6D-10, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.106593 1 Tl dxy 24 -1.105837 1 Tl dxz
29 0.197534 1 Tl dxy 30 -0.197399 1 Tl dxz
Vector 24 Occ=1.000000D+00 E=-6.018720D-01
MO Center= -9.6D-01, 6.5D-10, 6.4D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.898347 1 Tl dxx 25 -0.449524 1 Tl dyy
27 -0.449451 1 Tl dzz 28 0.161529 1 Tl dxx
26 0.099193 1 Tl dyz 31 -0.081220 1 Tl dyy
33 -0.081207 1 Tl dzz 65 -0.046510 2 Br s
63 -0.043662 2 Br s 6 0.028713 1 Tl s
Vector 25 Occ=1.000000D+00 E=-3.727975D-01
MO Center= -5.6D-01, -2.4D-09, -2.4D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.779994 1 Tl s 5 0.723164 1 Tl s
3 -0.574644 1 Tl s 2 0.379658 1 Tl s
4 -0.352502 1 Tl s 73 -0.123806 2 Br px
37 -0.111190 1 Tl dyy 39 -0.111190 1 Tl dzz
34 -0.110201 1 Tl dxx 1 -0.103998 1 Tl s
Vector 26 Occ=1.000000D+00 E=-2.894990D-01
MO Center= 2.3D+00, -3.8D-11, -2.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.300763 2 Br py 75 -0.300562 2 Br pz
77 0.253109 2 Br py 78 -0.252940 2 Br pz
80 0.179889 2 Br py 81 -0.179769 2 Br pz
71 -0.072443 2 Br py 72 0.072395 2 Br pz
120 0.051869 2 Br fxxy 121 -0.051835 2 Br fxxz
Vector 27 Occ=1.000000D+00 E=-2.887766D-01
MO Center= 1.7D+00, 1.8D-09, 1.8D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.386940 2 Br px 6 0.353021 1 Tl s
76 0.340133 2 Br px 5 0.307953 1 Tl s
3 -0.231059 1 Tl s 79 0.220655 2 Br px
2 0.152491 1 Tl s 4 -0.148885 1 Tl s
70 -0.102071 2 Br px 10 0.075332 1 Tl px
Vector 28 Occ=0.000000D+00 E=-2.773410D-01
MO Center= 2.3D+00, 1.9D-10, 1.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.314496 2 Br py 75 0.314707 2 Br pz
77 0.256080 2 Br py 78 0.256251 2 Br pz
80 0.176784 2 Br py 81 0.176902 2 Br pz
71 -0.067772 2 Br py 72 -0.067817 2 Br pz
120 0.055592 2 Br fxxy 121 0.055629 2 Br fxxz
Vector 29 Occ=0.000000D+00 E=-8.010292D-02
MO Center= -9.3D-01, 1.7D-10, 1.7D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.362890 1 Tl py 18 -0.362641 1 Tl pz
11 -0.279569 1 Tl py 12 0.279377 1 Tl pz
14 0.247647 1 Tl py 15 -0.247478 1 Tl pz
20 0.202432 1 Tl py 21 -0.202293 1 Tl pz
8 0.055781 1 Tl py 9 -0.055743 1 Tl pz
Vector 30 Occ=0.000000D+00 E=-7.974624D-02
MO Center= -9.4D-01, -9.1D-10, -9.1D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.366171 1 Tl py 18 0.366422 1 Tl pz
11 -0.280243 1 Tl py 12 -0.280435 1 Tl pz
14 0.248257 1 Tl py 15 0.248427 1 Tl pz
20 0.201412 1 Tl py 21 0.201550 1 Tl pz
8 0.055907 1 Tl py 9 0.055945 1 Tl pz
Vector 31 Occ=0.000000D+00 E=-6.599264D-02
MO Center= -8.7D-01, -2.4D-09, -2.4D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.512477 1 Tl px 10 -0.391468 1 Tl px
19 0.352837 1 Tl px 13 0.345997 1 Tl px
63 -0.138533 2 Br s 65 -0.138791 2 Br s
82 0.112921 2 Br px 76 0.108557 2 Br px
73 0.102507 2 Br px 79 0.098282 2 Br px
Vector 32 Occ=0.000000D+00 E= 1.305410D-02
MO Center= 2.5D+00, 2.9D-09, 2.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.371608 2 Br s 65 0.864608 2 Br s
103 -0.744013 2 Br dxx 106 -0.743845 2 Br dyy
108 -0.743909 2 Br dzz 64 -0.702461 2 Br s
97 -0.562976 2 Br dxx 100 -0.509590 2 Br dyy
102 -0.509582 2 Br dzz 19 -0.405174 1 Tl px
Vector 33 Occ=0.000000D+00 E= 4.194024D-02
MO Center= 1.3D+00, 1.5D-08, 1.5D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.082583 2 Br s 82 -1.730476 2 Br px
19 -0.965320 1 Tl px 5 -0.946743 1 Tl s
6 0.805863 1 Tl s 34 -0.676325 1 Tl dxx
73 0.589333 2 Br px 79 0.514995 2 Br px
37 -0.421471 1 Tl dyy 39 -0.421476 1 Tl dzz
Vector 34 Occ=0.000000D+00 E= 4.572179D-02
MO Center= 2.5D+00, -9.8D-13, 1.9D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.993562 2 Br py 84 -0.992883 2 Br pz
74 -0.591250 2 Br py 75 0.590846 2 Br pz
80 -0.576399 2 Br py 81 0.576005 2 Br pz
71 -0.259945 2 Br py 72 0.259768 2 Br pz
126 -0.260559 2 Br fyyz 127 0.260727 2 Br fyzz
Vector 35 Occ=0.000000D+00 E= 5.430245D-02
MO Center= 2.5D+00, -9.7D-09, -9.7D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.993307 2 Br py 84 0.993986 2 Br pz
74 -0.654098 2 Br py 75 -0.654545 2 Br pz
80 -0.627296 2 Br py 81 -0.627725 2 Br pz
71 -0.296546 2 Br py 72 -0.296749 2 Br pz
125 0.294684 2 Br fyyy 128 0.294880 2 Br fzzz
Vector 36 Occ=0.000000D+00 E= 7.221697D-02
MO Center= -1.3D+00, 9.7D-09, 9.7D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.616421 1 Tl px 16 -0.975122 1 Tl px
66 -0.459191 2 Br s 79 0.423931 2 Br px
13 -0.351116 1 Tl px 82 -0.326686 2 Br px
103 -0.324050 2 Br dxx 6 -0.322226 1 Tl s
73 0.287762 2 Br px 5 0.250363 1 Tl s
Vector 37 Occ=0.000000D+00 E= 8.757937D-02
MO Center= -1.3D+00, 7.9D-10, 8.0D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.226787 1 Tl py 21 -1.225941 1 Tl pz
17 -0.918415 1 Tl py 18 0.917782 1 Tl pz
83 -0.467202 2 Br py 84 0.466879 2 Br pz
14 -0.302544 1 Tl py 15 0.302336 1 Tl pz
46 0.195421 1 Tl fyyy 47 -0.195205 1 Tl fyyz
Vector 38 Occ=0.000000D+00 E= 8.834589D-02
MO Center= -1.3D+00, -1.4D-08, -1.4D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.226021 1 Tl py 21 1.226867 1 Tl pz
17 -0.908537 1 Tl py 18 -0.909164 1 Tl pz
83 -0.498212 2 Br py 84 -0.498556 2 Br pz
14 -0.298915 1 Tl py 15 -0.299121 1 Tl pz
46 0.193507 1 Tl fyyy 47 0.193417 1 Tl fyyz
Vector 39 Occ=0.000000D+00 E= 1.299886D-01
MO Center= 1.2D+00, -2.4D-09, -2.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.806396 2 Br dxy 105 -0.805844 2 Br dxz
35 -0.566804 1 Tl dxy 36 0.566415 1 Tl dxz
17 0.223483 1 Tl py 18 -0.223330 1 Tl pz
23 0.198895 1 Tl dxy 24 -0.198759 1 Tl dxz
92 0.128598 2 Br dxy 93 -0.128510 2 Br dxz
Vector 40 Occ=0.000000D+00 E= 1.337854D-01
MO Center= 1.5D+00, 2.4D-09, 2.4D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.681259 2 Br dyy 108 -0.681282 2 Br dzz
37 0.400361 1 Tl dyy 39 -0.400332 1 Tl dzz
94 0.098554 2 Br dyy 96 -0.098557 2 Br dzz
25 -0.092961 1 Tl dyy 27 0.092960 1 Tl dzz
88 -0.080805 2 Br dyy 90 0.080806 2 Br dzz
Vector 41 Occ=0.000000D+00 E= 1.358889D-01
MO Center= 1.1D+00, -8.6D-09, -8.6D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.774025 2 Br dxy 105 0.774556 2 Br dxz
35 -0.609087 1 Tl dxy 36 -0.609504 1 Tl dxz
17 0.228821 1 Tl py 18 0.228978 1 Tl pz
23 0.205272 1 Tl dxy 24 0.205413 1 Tl dxz
92 0.126675 2 Br dxy 93 0.126761 2 Br dxz
Vector 42 Occ=0.000000D+00 E= 1.362111D-01
MO Center= 1.4D+00, 2.7D-09, 2.7D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.318785 2 Br dyz 6 -0.928030 1 Tl s
38 0.846823 1 Tl dyz 65 0.462649 2 Br s
66 0.437016 2 Br s 5 0.304973 1 Tl s
37 0.295872 1 Tl dyy 39 0.296487 1 Tl dzz
106 -0.250493 2 Br dyy 108 -0.249514 2 Br dzz
Vector 43 Occ=0.000000D+00 E= 1.687101D-01
MO Center= -2.5D-02, 7.5D-09, 7.5D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.231789 1 Tl s 5 -3.007090 1 Tl s
37 -2.829208 1 Tl dyy 39 -2.828984 1 Tl dzz
65 -2.381557 2 Br s 34 -1.784659 1 Tl dxx
106 0.824789 2 Br dyy 108 0.824834 2 Br dzz
100 0.638753 2 Br dyy 102 0.638754 2 Br dzz
Vector 44 Occ=0.000000D+00 E= 1.903153D-01
MO Center= -2.5D-01, -1.2D-09, -1.2D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.871309 1 Tl dyy 39 -0.870751 1 Tl dzz
106 -0.431896 2 Br dyy 108 0.431925 2 Br dzz
25 -0.178077 1 Tl dyy 27 0.178054 1 Tl dzz
31 -0.111247 1 Tl dyy 33 0.111337 1 Tl dzz
94 -0.061913 2 Br dyy 96 0.061910 2 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.910513D-01
MO Center= -1.3D-01, -8.5D-10, -8.5D-10, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.685175 1 Tl dyz 6 -1.241091 1 Tl s
107 -0.916242 2 Br dyz 5 0.487872 1 Tl s
37 0.465879 1 Tl dyy 39 0.468044 1 Tl dzz
26 -0.343535 1 Tl dyz 66 -0.303059 2 Br s
34 0.257785 1 Tl dxx 32 -0.214972 1 Tl dyz
Vector 46 Occ=0.000000D+00 E= 2.127958D-01
MO Center= 2.0D+00, 1.4D-09, 1.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.764589 1 Tl s 65 2.537214 2 Br s
66 2.170813 2 Br s 103 -1.745013 2 Br dxx
79 -1.446191 2 Br px 34 -1.202781 1 Tl dxx
73 -1.184796 2 Br px 97 -0.894922 2 Br dxx
82 0.854641 2 Br px 16 0.844028 1 Tl px
Vector 47 Occ=0.000000D+00 E= 2.404549D-01
MO Center= 1.4D+00, 2.2D-08, 2.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.811611 1 Tl s 66 6.468208 2 Br s
65 3.776033 2 Br s 5 -2.855399 1 Tl s
106 -2.700285 2 Br dyy 108 -2.700369 2 Br dzz
37 -2.539536 1 Tl dyy 39 -2.539490 1 Tl dzz
34 -2.037251 1 Tl dxx 103 -1.925056 2 Br dxx
Vector 48 Occ=0.000000D+00 E= 2.530548D-01
MO Center= 8.0D-01, 2.3D-10, 2.8D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.373270 1 Tl dxy 36 -1.372326 1 Tl dxz
80 1.022167 2 Br py 81 -1.021464 2 Br pz
104 0.977145 2 Br dxy 105 -0.976473 2 Br dxz
74 0.872031 2 Br py 75 -0.871432 2 Br pz
83 -0.779903 2 Br py 84 0.779366 2 Br pz
Vector 49 Occ=0.000000D+00 E= 2.569101D-01
MO Center= 7.5D-01, -9.8D-08, -9.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.391213 1 Tl dxy 36 1.392170 1 Tl dxz
104 1.014541 2 Br dxy 105 1.015239 2 Br dxz
80 0.903173 2 Br py 81 0.903795 2 Br pz
74 0.790777 2 Br py 75 0.791322 2 Br pz
83 -0.744814 2 Br py 84 -0.745327 2 Br pz
Vector 50 Occ=0.000000D+00 E= 2.608960D-01
MO Center= 3.3D-01, 8.0D-08, 8.0D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.496901 1 Tl s 34 -4.288475 1 Tl dxx
5 -3.424792 1 Tl s 37 -2.475432 1 Tl dyy
39 -2.475440 1 Tl dzz 73 1.564163 2 Br px
82 -1.425307 2 Br px 66 1.192489 2 Br s
103 1.082653 2 Br dxx 119 -1.085626 2 Br fxxx
Vector 51 Occ=0.000000D+00 E= 2.881087D-01
MO Center= 1.5D+00, 1.6D-10, 1.6D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.690970 2 Br py 81 -2.689123 2 Br pz
74 2.066870 2 Br py 75 -2.065451 2 Br pz
120 -1.433404 2 Br fxxy 125 -1.439813 2 Br fyyy
121 1.432420 2 Br fxxz 128 1.438837 2 Br fzzz
126 1.420465 2 Br fyyz 127 -1.421479 2 Br fyzz
Vector 52 Occ=0.000000D+00 E= 2.980758D-01
MO Center= 1.6D+00, 9.5D-10, 9.5D-10, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.715956 2 Br py 81 2.717823 2 Br pz
74 2.094375 2 Br py 75 2.095815 2 Br pz
126 -1.476566 2 Br fyyz 127 -1.475608 2 Br fyzz
125 -1.448106 2 Br fyyy 128 -1.449120 2 Br fzzz
120 -1.437504 2 Br fxxy 121 -1.438492 2 Br fxxz
Vector 53 Occ=0.000000D+00 E= 4.003739D-01
MO Center= 2.2D-01, 2.7D-09, 2.7D-09, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 5.520263 2 Br px 6 -3.656617 1 Tl s
34 3.425788 1 Tl dxx 73 2.580772 2 Br px
119 -2.227638 2 Br fxxx 103 -2.151804 2 Br dxx
122 -2.116186 2 Br fxyy 124 -2.116222 2 Br fxzz
5 1.962331 1 Tl s 70 1.544970 2 Br px
Vector 54 Occ=0.000000D+00 E= 4.499813D-01
MO Center= -2.2D-01, -1.1D-09, -1.1D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.018092 1 Tl px 79 2.659352 2 Br px
34 2.337625 1 Tl dxx 65 -2.288601 2 Br s
40 -1.674487 1 Tl fxxx 6 -1.457869 1 Tl s
5 1.045205 1 Tl s 43 -1.017281 1 Tl fxyy
45 -1.017280 1 Tl fxzz 122 -0.835593 2 Br fxyy
Vector 55 Occ=0.000000D+00 E= 4.557326D-01
MO Center= -9.8D-01, -5.1D-10, -5.0D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.211529 1 Tl py 18 -2.209996 1 Tl pz
41 -1.215791 1 Tl fxxy 42 1.214948 1 Tl fxxz
46 -1.074834 1 Tl fyyy 47 1.073115 1 Tl fyyz
48 -1.073859 1 Tl fyzz 49 1.074089 1 Tl fzzz
20 -0.804615 1 Tl py 21 0.804057 1 Tl pz
Vector 56 Occ=0.000000D+00 E= 4.562988D-01
MO Center= -9.8D-01, -6.2D-09, -6.2D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.210177 1 Tl py 18 2.211711 1 Tl pz
41 -1.221490 1 Tl fxxy 42 -1.222338 1 Tl fxxz
46 -1.070903 1 Tl fyyy 47 -1.070847 1 Tl fyyz
48 -1.070104 1 Tl fyzz 49 -1.071646 1 Tl fzzz
20 -0.804984 1 Tl py 21 -0.805543 1 Tl pz
Vector 57 Occ=0.000000D+00 E= 5.483039D-01
MO Center= 2.1D+00, 1.4D-10, 1.4D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.099511 2 Br dyy 102 -1.099510 2 Br dzz
106 -0.893161 2 Br dyy 108 0.893164 2 Br dzz
43 -0.296330 1 Tl fxyy 45 0.296329 1 Tl fxzz
88 -0.175254 2 Br dyy 90 0.175254 2 Br dzz
94 0.090574 2 Br dyy 96 -0.090574 2 Br dzz
Vector 58 Occ=0.000000D+00 E= 5.523050D-01
MO Center= 2.1D+00, 1.3D-10, 1.3D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.116458 2 Br dyz 6 1.847945 1 Tl s
107 -1.713913 2 Br dyz 16 1.079036 1 Tl px
79 0.853107 2 Br px 65 -0.800858 2 Br s
5 -0.730133 1 Tl s 103 -0.616368 2 Br dxx
44 -0.595932 1 Tl fxyz 66 -0.588098 2 Br s
Vector 59 Occ=0.000000D+00 E= 5.602832D-01
MO Center= 2.0D+00, -1.7D-10, -1.8D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.469531 2 Br dxy 105 1.468527 2 Br dxz
98 1.438093 2 Br dxy 99 -1.437109 2 Br dxz
120 -0.869417 2 Br fxxy 121 0.868823 2 Br fxxz
41 -0.517707 1 Tl fxxy 42 0.517352 1 Tl fxxz
74 0.345923 2 Br py 75 -0.345686 2 Br pz
Vector 60 Occ=0.000000D+00 E= 5.677611D-01
MO Center= 2.0D+00, 7.0D-09, 7.0D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.455754 2 Br dxy 105 -1.456750 2 Br dxz
98 1.413627 2 Br dxy 99 1.414594 2 Br dxz
120 -0.909653 2 Br fxxy 121 -0.910275 2 Br fxxz
41 -0.538527 1 Tl fxxy 42 -0.538896 1 Tl fxxz
74 0.388831 2 Br py 75 0.389098 2 Br pz
Vector 61 Occ=0.000000D+00 E= 5.704981D-01
MO Center= 1.7D+00, -1.1D-08, -1.1D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.099183 1 Tl s 16 3.775459 1 Tl px
5 -3.309470 1 Tl s 79 3.044311 2 Br px
103 -2.590283 2 Br dxx 37 -1.607526 1 Tl dyy
39 -1.607554 1 Tl dzz 97 1.447908 2 Br dxx
66 -1.266492 2 Br s 65 -1.058232 2 Br s
Vector 62 Occ=0.000000D+00 E= 6.072477D-01
MO Center= 6.3D-01, -4.0D-10, -4.0D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.170497 2 Br fxxy 121 -1.169704 2 Br fxxz
41 1.064970 1 Tl fxxy 42 -1.064248 1 Tl fxxz
98 0.760463 2 Br dxy 99 -0.759948 2 Br dxz
104 -0.654133 2 Br dxy 105 0.653690 2 Br dxz
74 -0.647571 2 Br py 75 0.647133 2 Br pz
Vector 63 Occ=0.000000D+00 E= 6.107093D-01
MO Center= 6.5D-01, -6.0D-10, -6.0D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.140707 2 Br fxxy 121 1.141480 2 Br fxxz
41 1.056915 1 Tl fxxy 42 1.057632 1 Tl fxxz
98 0.792785 2 Br dxy 99 0.793322 2 Br dxz
104 -0.676633 2 Br dxy 105 -0.677091 2 Br dxz
74 -0.663877 2 Br py 75 -0.664327 2 Br pz
Vector 64 Occ=0.000000D+00 E= 6.302575D-01
MO Center= -2.0D-01, 5.5D-10, 5.5D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.563012 1 Tl fxyy 45 -1.562996 1 Tl fxzz
122 -0.926784 2 Br fxyy 124 0.926813 2 Br fxzz
53 0.235341 1 Tl fxyy 55 -0.235340 1 Tl fxzz
106 -0.224152 2 Br dyy 108 0.224149 2 Br dzz
100 0.203880 2 Br dyy 102 -0.203869 2 Br dzz
Vector 65 Occ=0.000000D+00 E= 6.307880D-01
MO Center= -2.0D-01, 6.4D-10, 6.4D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.128030 1 Tl fxyz 123 -1.820859 2 Br fxyz
107 -0.477346 2 Br dyz 54 0.471432 1 Tl fxyz
101 0.442543 2 Br dyz 6 -0.416621 1 Tl s
113 0.289922 2 Br fxyz 79 -0.188954 2 Br px
5 0.169074 1 Tl s 16 -0.156107 1 Tl px
Vector 66 Occ=0.000000D+00 E= 6.456574D-01
MO Center= -9.6D-01, -5.2D-10, -5.2D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.545027 1 Tl fyyz 48 -1.540495 1 Tl fyzz
46 0.514302 1 Tl fyyy 49 -0.515808 1 Tl fzzz
57 0.246777 1 Tl fyyz 58 -0.246053 1 Tl fyzz
126 0.148529 2 Br fyyz 127 -0.148120 2 Br fyzz
56 0.082062 1 Tl fyyy 59 -0.082303 1 Tl fzzz
Vector 67 Occ=0.000000D+00 E= 6.456608D-01
MO Center= -9.6D-01, -5.9D-10, -5.9D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.543746 1 Tl fyyz 48 1.548273 1 Tl fyzz
46 -0.512678 1 Tl fyyy 49 -0.511168 1 Tl fzzz
57 0.246574 1 Tl fyyz 58 0.247297 1 Tl fyzz
126 0.134122 2 Br fyyz 127 0.134548 2 Br fyzz
56 -0.081805 1 Tl fyyy 59 -0.081564 1 Tl fzzz
Vector 68 Occ=0.000000D+00 E= 6.949033D-01
MO Center= 6.6D-01, 2.8D-09, 2.8D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.613834 1 Tl s 65 -4.956205 2 Br s
5 -4.819529 1 Tl s 73 -3.013348 2 Br px
37 -2.852629 1 Tl dyy 39 -2.852629 1 Tl dzz
34 -2.751373 1 Tl dxx 119 2.048287 2 Br fxxx
79 -1.997750 2 Br px 97 1.767358 2 Br dxx
Vector 69 Occ=0.000000D+00 E= 7.298421D-01
MO Center= 2.3D+00, 1.2D-10, 1.2D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.907508 2 Br fyyz 127 -1.903870 2 Br fyzz
125 0.520132 2 Br fyyy 128 -0.521417 2 Br fzzz
116 -0.166860 2 Br fyyz 117 0.166400 2 Br fyzz
74 0.153493 2 Br py 75 -0.153396 2 Br pz
47 -0.132468 1 Tl fyyz 48 0.132226 1 Tl fyzz
Vector 70 Occ=0.000000D+00 E= 7.305793D-01
MO Center= 2.2D+00, 1.4D-10, 1.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.702851 2 Br fyyz 127 1.706618 2 Br fyzz
125 -0.721232 2 Br fyyy 128 -0.720079 2 Br fzzz
116 -0.274067 2 Br fyyz 117 -0.274456 2 Br fyzz
74 0.203205 2 Br py 75 0.203342 2 Br pz
80 0.123645 2 Br py 81 0.123728 2 Br pz
Vector 71 Occ=0.000000D+00 E= 7.479285D-01
MO Center= 1.5D+00, -4.0D-11, -4.0D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.811490 2 Br fxyy 124 -1.811494 2 Br fxzz
43 0.782705 1 Tl fxyy 45 -0.782706 1 Tl fxzz
31 0.364690 1 Tl dyy 33 -0.364685 1 Tl dzz
25 -0.192994 1 Tl dyy 27 0.192994 1 Tl dzz
112 -0.179069 2 Br fxyy 114 0.179068 2 Br fxzz
Vector 72 Occ=0.000000D+00 E= 7.495049D-01
MO Center= 1.2D+00, -2.6D-09, -2.6D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 18.770963 1 Tl s 5 -8.622006 1 Tl s
34 -5.011559 1 Tl dxx 37 -4.912373 1 Tl dyy
39 -4.912215 1 Tl dzz 123 -3.311148 2 Br fxyz
44 -1.400066 1 Tl fxyz 28 -1.235575 1 Tl dxx
31 -1.077383 1 Tl dyy 33 -1.077862 1 Tl dzz
Vector 73 Occ=0.000000D+00 E= 7.510953D-01
MO Center= -2.4D-01, 3.7D-09, 3.7D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 41.337779 1 Tl s 5 -18.953588 1 Tl s
34 -10.893533 1 Tl dxx 37 -10.772651 1 Tl dyy
39 -10.772725 1 Tl dzz 28 -2.613306 1 Tl dxx
31 -2.411459 1 Tl dyy 33 -2.411237 1 Tl dzz
66 1.602263 2 Br s 123 1.473064 2 Br fxyz
Vector 74 Occ=0.000000D+00 E= 7.999034D-01
MO Center= -8.8D-01, -1.5D-10, -1.5D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.793050 1 Tl dyz 38 -1.707645 1 Tl dyz
26 -1.302889 1 Tl dyz 123 -1.146516 2 Br fxyz
44 -0.480790 1 Tl fxyz 107 0.300967 2 Br dyz
65 0.185588 2 Br s 101 -0.179340 2 Br dyz
73 -0.145688 2 Br px 6 -0.121837 1 Tl s
Vector 75 Occ=0.000000D+00 E= 8.000297D-01
MO Center= -8.9D-01, 8.6D-10, 8.6D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.400814 1 Tl dyy 33 -1.400862 1 Tl dzz
37 -0.855414 1 Tl dyy 39 0.855336 1 Tl dzz
25 -0.653626 1 Tl dyy 27 0.653640 1 Tl dzz
122 -0.552447 2 Br fxyy 124 0.552181 2 Br fxzz
43 -0.234269 1 Tl fxyy 45 0.234273 1 Tl fxzz
Vector 76 Occ=0.000000D+00 E= 8.283716D-01
MO Center= -1.2D+00, 1.3D-09, 1.3D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.050372 1 Tl dxy 30 -2.048950 1 Tl dxz
35 -1.612858 1 Tl dxy 36 1.611740 1 Tl dxz
23 -0.907580 1 Tl dxy 24 0.906950 1 Tl dxz
74 -0.601540 2 Br py 75 0.601123 2 Br pz
104 -0.595492 2 Br dxy 105 0.595079 2 Br dxz
Vector 77 Occ=0.000000D+00 E= 8.287028D-01
MO Center= -1.2D+00, 6.1D-09, 6.1D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.049502 1 Tl dxy 30 2.050924 1 Tl dxz
35 -1.614414 1 Tl dxy 36 -1.615534 1 Tl dxz
23 -0.906973 1 Tl dxy 24 -0.907602 1 Tl dxz
104 -0.599710 2 Br dxy 105 -0.600126 2 Br dxz
74 -0.577140 2 Br py 75 -0.577540 2 Br pz
Vector 78 Occ=0.000000D+00 E= 8.393242D-01
MO Center= -1.2D+00, 5.9D-09, 5.9D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.158713 1 Tl s 34 -4.890399 1 Tl dxx
5 -3.888575 1 Tl s 16 -2.664794 1 Tl px
65 -2.374409 2 Br s 103 2.085675 2 Br dxx
79 -1.981413 2 Br px 73 1.802871 2 Br px
37 -1.792066 1 Tl dyy 39 -1.792078 1 Tl dzz
Vector 79 Occ=0.000000D+00 E= 8.486289D-01
MO Center= 2.8D+00, -1.3D-08, -1.3D-08, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 21.325957 2 Br s 6 6.692353 1 Tl s
64 -6.572441 2 Br s 66 5.465434 2 Br s
97 -5.170324 2 Br dxx 100 -5.191328 2 Br dyy
102 -5.191302 2 Br dzz 106 -4.327514 2 Br dyy
108 -4.327537 2 Br dzz 73 -4.247840 2 Br px
Vector 80 Occ=0.000000D+00 E= 8.857764D-01
MO Center= 1.4D+00, -4.2D-11, -4.2D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.029623 2 Br py 75 -3.027555 2 Br pz
120 -2.877592 2 Br fxxy 121 2.875631 2 Br fxxz
71 1.574127 2 Br py 72 -1.573052 2 Br pz
126 1.162419 2 Br fyyz 127 -1.163197 2 Br fyzz
125 -1.154987 2 Br fyyy 128 1.154193 2 Br fzzz
Vector 81 Occ=0.000000D+00 E= 8.908071D-01
MO Center= 1.4D+00, 1.0D-09, 1.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.051696 2 Br py 75 3.053770 2 Br pz
120 -2.897084 2 Br fxxy 121 -2.899056 2 Br fxxz
71 1.584143 2 Br py 72 1.585219 2 Br pz
125 -1.171643 2 Br fyyy 128 -1.172420 2 Br fzzz
126 -1.146699 2 Br fyyz 127 -1.145870 2 Br fyzz
Vector 82 Occ=0.000000D+00 E= 9.061729D-01
MO Center= 2.1D+00, -6.6D-11, -6.4D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.689211 2 Br py 75 -6.684640 2 Br pz
125 -3.701407 2 Br fyyy 128 3.698914 2 Br fzzz
126 3.645822 2 Br fyyz 127 -3.648424 2 Br fyzz
71 3.517509 2 Br py 72 -3.515105 2 Br pz
80 3.173912 2 Br py 81 -3.171743 2 Br pz
Vector 83 Occ=0.000000D+00 E= 9.181322D-01
MO Center= 2.1D+00, 2.2D-09, 2.2D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.689200 2 Br py 75 6.693778 2 Br pz
126 -3.742707 2 Br fyyz 127 -3.740301 2 Br fyzz
125 -3.665407 2 Br fyyy 128 -3.667966 2 Br fzzz
71 3.518285 2 Br py 72 3.520692 2 Br pz
80 3.163346 2 Br py 81 3.165511 2 Br pz
Vector 84 Occ=0.000000D+00 E= 1.005510D+00
MO Center= 1.6D+00, 5.1D-10, 5.1D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.528615 2 Br px 79 7.237391 2 Br px
122 -6.171525 2 Br fxyy 124 -6.171572 2 Br fxzz
119 -4.619447 2 Br fxxx 65 4.523603 2 Br s
70 4.494423 2 Br px 103 -3.418698 2 Br dxx
109 -2.596020 2 Br fxxx 112 -2.573484 2 Br fxyy
Vector 85 Occ=0.000000D+00 E= 1.119393D+00
MO Center= 9.0D-01, -6.0D-11, -6.1D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 13.110283 1 Tl s 5 -5.219882 1 Tl s
16 3.170798 1 Tl px 37 -2.853478 1 Tl dyy
39 -2.853481 1 Tl dzz 79 2.705236 2 Br px
103 -2.521620 2 Br dxx 34 -1.846465 1 Tl dxx
43 -1.826297 1 Tl fxyy 45 -1.826300 1 Tl fxzz
Vector 86 Occ=0.000000D+00 E= 1.448872D+00
MO Center= -9.8D-01, -1.2D-11, -1.1D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.251346 1 Tl py 15 -5.247660 1 Tl pz
46 -3.486937 1 Tl fyyy 47 3.484362 1 Tl fyyz
48 -3.486810 1 Tl fyzz 49 3.484489 1 Tl fzzz
41 -3.466472 1 Tl fxxy 42 3.464038 1 Tl fxxz
17 1.672555 1 Tl py 18 -1.671380 1 Tl pz
Vector 87 Occ=0.000000D+00 E= 1.449021D+00
MO Center= -9.8D-01, -1.7D-09, -1.8D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.247154 1 Tl py 15 5.250840 1 Tl pz
46 -3.484406 1 Tl fyyy 47 -3.486907 1 Tl fyyz
48 -3.484459 1 Tl fyzz 49 -3.486854 1 Tl fzzz
41 -3.464193 1 Tl fxxy 42 -3.466626 1 Tl fxxz
17 1.671862 1 Tl py 18 1.673036 1 Tl pz
Vector 88 Occ=0.000000D+00 E= 1.508456D+00
MO Center= -1.9D-01, 2.4D-11, 3.3D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 16.574293 2 Br s 13 -6.922594 1 Tl px
100 -4.999049 2 Br dyy 102 -4.999045 2 Br dzz
64 -4.851634 2 Br s 40 4.715867 1 Tl fxxx
43 4.681035 1 Tl fxyy 45 4.681035 1 Tl fxzz
97 -4.613866 2 Br dxx 16 -2.352121 1 Tl px
Vector 89 Occ=0.000000D+00 E= 1.580786D+00
MO Center= 2.2D+00, 2.0D-09, 2.0D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 60.589576 2 Br s 6 19.389567 1 Tl s
64 -18.198785 2 Br s 97 -17.880064 2 Br dxx
100 -17.449189 2 Br dyy 102 -17.449191 2 Br dzz
103 -8.273975 2 Br dxx 106 -8.231863 2 Br dyy
108 -8.231861 2 Br dzz 66 7.160867 2 Br s
Vector 90 Occ=0.000000D+00 E= 1.820296D+00
MO Center= -9.1D-01, 2.0D-09, 2.0D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 75.974773 1 Tl s 5 -24.441142 1 Tl s
34 -18.536192 1 Tl dxx 37 -18.295966 1 Tl dyy
39 -18.295966 1 Tl dzz 65 -17.561038 2 Br s
31 -8.703429 1 Tl dyy 33 -8.703428 1 Tl dzz
28 -8.479769 1 Tl dxx 4 -7.089790 1 Tl s
Vector 91 Occ=0.000000D+00 E= 1.863184D+00
MO Center= 2.2D+00, -5.6D-10, -5.6D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.364160 2 Br dyy 96 -1.364160 2 Br dzz
100 -1.343219 2 Br dyy 102 1.343219 2 Br dzz
106 0.549398 2 Br dyy 108 -0.549398 2 Br dzz
88 -0.397863 2 Br dyy 90 0.397863 2 Br dzz
112 -0.237183 2 Br fxyy 114 0.237184 2 Br fxzz
Vector 92 Occ=0.000000D+00 E= 1.866399D+00
MO Center= 2.2D+00, -5.8D-10, -4.4D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.726829 2 Br dyz 101 -2.684464 2 Br dyz
107 1.098037 2 Br dyz 89 -0.795179 2 Br dyz
6 -0.470711 1 Tl s 113 -0.464227 2 Br fxyz
123 0.283631 2 Br fxyz 73 0.172179 2 Br px
54 -0.150703 1 Tl fxyz 65 -0.146035 2 Br s
Vector 93 Occ=0.000000D+00 E= 1.866443D+00
MO Center= 1.8D+00, -1.8D-10, -3.1D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -1.647915 2 Br dxy 99 1.646787 2 Br dxz
92 1.632509 2 Br dxy 93 -1.631391 2 Br dxz
110 -1.085720 2 Br fxxy 111 1.084978 2 Br fxxz
104 0.798422 2 Br dxy 105 -0.797875 2 Br dxz
120 0.642281 2 Br fxxy 121 -0.641842 2 Br fxxz
Vector 94 Occ=0.000000D+00 E= 1.869729D+00
MO Center= 1.8D+00, -1.3D-09, -1.3D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -1.660264 2 Br dxy 99 -1.661400 2 Br dxz
92 1.639971 2 Br dxy 93 1.641094 2 Br dxz
110 -1.045068 2 Br fxxy 111 -1.045784 2 Br fxxz
104 0.808301 2 Br dxy 105 0.808854 2 Br dxz
120 0.635683 2 Br fxxy 121 0.636119 2 Br fxxz
Vector 95 Occ=0.000000D+00 E= 1.903311D+00
MO Center= 1.8D+00, 2.5D-10, 2.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.562544 2 Br fxyy 114 -2.562545 2 Br fxzz
122 -1.693614 2 Br fxyy 124 1.693612 2 Br fxzz
53 -0.858791 1 Tl fxyy 55 0.858791 1 Tl fxzz
43 0.396405 1 Tl fxyy 45 -0.396404 1 Tl fxzz
94 0.088715 2 Br dyy 96 -0.088716 2 Br dzz
Vector 96 Occ=0.000000D+00 E= 1.906065D+00
MO Center= 1.7D+00, -1.4D-10, -1.4D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.097865 2 Br fxyz 123 -3.362854 2 Br fxyz
54 -1.759686 1 Tl fxyz 44 0.819155 1 Tl fxyz
6 0.463618 1 Tl s 73 -0.215183 2 Br px
95 0.170807 2 Br dyz 101 -0.165634 2 Br dyz
122 0.136550 2 Br fxyy 5 -0.133987 1 Tl s
Vector 97 Occ=0.000000D+00 E= 1.919583D+00
MO Center= 2.2D+00, 6.3D-10, 6.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.421426 2 Br fyyz 117 -2.416571 2 Br fyzz
126 -1.684561 2 Br fyyz 127 1.681360 2 Br fyzz
115 0.809869 2 Br fyyy 118 -0.811486 2 Br fzzz
125 -0.473332 2 Br fyyy 128 0.474453 2 Br fzzz
57 0.167191 1 Tl fyyz 58 -0.166882 1 Tl fyzz
Vector 98 Occ=0.000000D+00 E= 1.920141D+00
MO Center= 2.2D+00, 6.8D-10, 6.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.381781 2 Br fyyz 117 2.386606 2 Br fyzz
126 -1.502895 2 Br fyyz 127 -1.506175 2 Br fyzz
115 -0.819363 2 Br fyyy 118 -0.817771 2 Br fzzz
125 0.634843 2 Br fyyy 128 0.633837 2 Br fzzz
110 0.251280 2 Br fxxy 111 0.251447 2 Br fxxz
Vector 99 Occ=0.000000D+00 E= 1.943554D+00
MO Center= 1.7D+00, 4.0D-11, 5.2D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.592806 2 Br fxxy 111 -1.591723 2 Br fxxz
120 -1.406241 2 Br fxxy 121 1.405285 2 Br fxxz
98 -1.163563 2 Br dxy 99 1.162772 2 Br dxz
92 1.077213 2 Br dxy 93 -1.076481 2 Br dxz
51 0.894546 1 Tl fxxy 52 -0.893937 1 Tl fxxz
Vector 100 Occ=0.000000D+00 E= 1.944670D+00
MO Center= 1.4D+00, 3.4D-08, 3.4D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 7.365716 2 Br s 73 -6.588245 2 Br px
6 4.155680 1 Tl s 70 -3.783251 2 Br px
100 -2.808916 2 Br dyy 102 -2.808981 2 Br dzz
64 -2.200127 2 Br s 76 2.146271 2 Br px
103 -2.067318 2 Br dxx 109 1.967246 2 Br fxxx
Vector 101 Occ=0.000000D+00 E= 1.948019D+00
MO Center= 1.7D+00, -3.5D-08, -3.5D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.538379 2 Br fxxy 111 1.539426 2 Br fxxz
120 -1.422566 2 Br fxxy 121 -1.423534 2 Br fxxz
98 -1.128576 2 Br dxy 99 -1.129345 2 Br dxz
92 1.043828 2 Br dxy 93 1.044539 2 Br dxz
116 -0.978368 2 Br fyyz 117 -0.978597 2 Br fyzz
Vector 102 Occ=0.000000D+00 E= 1.991293D+00
MO Center= -9.6D-01, 7.0D-10, 7.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.870281 1 Tl fyyz 58 -1.866600 1 Tl fyzz
47 -1.084009 1 Tl fyyz 48 1.081877 1 Tl fyzz
56 0.620889 1 Tl fyyy 59 -0.622116 1 Tl fzzz
46 -0.359452 1 Tl fyyy 49 0.360164 1 Tl fzzz
116 -0.205543 2 Br fyyz 117 0.205121 2 Br fyzz
Vector 103 Occ=0.000000D+00 E= 1.991302D+00
MO Center= -9.6D-01, 6.0D-10, 6.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.862864 1 Tl fyyz 58 1.866546 1 Tl fyzz
47 -1.077715 1 Tl fyyz 48 -1.079849 1 Tl fyzz
56 -0.625456 1 Tl fyyy 59 -0.624231 1 Tl fzzz
46 0.364121 1 Tl fyyy 49 0.363411 1 Tl fzzz
116 -0.227418 2 Br fyyz 117 -0.227835 2 Br fyzz
Vector 104 Occ=0.000000D+00 E= 2.017363D+00
MO Center= -4.4D-01, 2.8D-10, 2.8D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.985904 1 Tl fxyy 55 -1.985902 1 Tl fxzz
43 -1.213751 1 Tl fxyy 45 1.213753 1 Tl fxzz
112 1.166361 2 Br fxyy 114 -1.166373 2 Br fxzz
122 -0.893207 2 Br fxyy 124 0.893231 2 Br fxzz
100 -0.124434 2 Br dyy 102 0.124447 2 Br dzz
Vector 105 Occ=0.000000D+00 E= 2.017779D+00
MO Center= -4.1D-01, 3.9D-10, 3.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.952653 1 Tl fxyz 44 -2.418004 1 Tl fxyz
113 2.385816 2 Br fxyz 123 -1.820273 2 Br fxyz
101 -0.252433 2 Br dyz 95 0.197165 2 Br dyz
107 0.194884 2 Br dyz 6 0.115681 1 Tl s
65 -0.107983 2 Br s 38 -0.100186 1 Tl dyz
Vector 106 Occ=0.000000D+00 E= 2.107761D+00
MO Center= 1.9D+00, 3.1D-10, 3.2D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.274717 1 Tl s 112 -2.419111 2 Br fxyy
114 -2.419203 2 Br fxzz 122 2.038760 2 Br fxyy
124 2.038825 2 Br fxzz 65 -2.018638 2 Br s
34 -1.838297 1 Tl dxx 103 1.721280 2 Br dxx
79 -1.696160 2 Br px 5 -1.607641 1 Tl s
Vector 107 Occ=0.000000D+00 E= 2.129289D+00
MO Center= 6.1D-02, 6.1D-11, 5.9D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.839124 2 Br fxxy 111 -1.837874 2 Br fxxz
51 -1.631898 1 Tl fxxy 52 1.630789 1 Tl fxxz
41 1.224972 1 Tl fxxy 42 -1.224140 1 Tl fxxz
120 -1.071760 2 Br fxxy 121 1.071031 2 Br fxxz
74 -0.913298 2 Br py 75 0.912677 2 Br pz
Vector 108 Occ=0.000000D+00 E= 2.131912D+00
MO Center= 1.0D-01, 5.7D-10, 5.7D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.783265 2 Br fxxy 111 1.784478 2 Br fxxz
51 -1.614217 1 Tl fxxy 52 -1.615315 1 Tl fxxz
41 1.223103 1 Tl fxxy 42 1.223934 1 Tl fxxz
120 -1.198968 2 Br fxxy 121 -1.199783 2 Br fxxz
126 0.666221 2 Br fyyz 127 0.665834 2 Br fyzz
Vector 109 Occ=0.000000D+00 E= 2.232179D+00
MO Center= 2.3D+00, 1.3D-11, 1.3D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 18.560931 2 Br py 75 -18.548171 2 Br pz
71 10.641971 2 Br py 72 -10.634655 2 Br pz
77 -6.241268 2 Br py 78 6.236977 2 Br pz
120 -5.959841 2 Br fxxy 125 -5.987416 2 Br fyyy
121 5.955744 2 Br fxxz 126 5.961379 2 Br fyyz
Vector 110 Occ=0.000000D+00 E= 2.240635D+00
MO Center= 2.3D+00, 4.8D-10, 4.8D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 18.478439 2 Br py 75 18.491153 2 Br pz
71 10.596530 2 Br py 72 10.603821 2 Br pz
77 -6.220127 2 Br py 78 -6.224406 2 Br pz
126 -6.002718 2 Br fyyz 127 -5.998660 2 Br fyzz
125 -5.964803 2 Br fyyy 128 -5.968930 2 Br fzzz
Vector 111 Occ=0.000000D+00 E= 2.292485D+00
MO Center= 1.2D-01, 1.5D-10, 1.5D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.118611 2 Br px 6 5.348944 1 Tl s
122 -4.495058 2 Br fxyy 124 -4.495078 2 Br fxzz
79 4.281968 2 Br px 70 4.134461 2 Br px
109 -2.913963 2 Br fxxx 76 -2.711314 2 Br px
16 2.388658 1 Tl px 5 -1.976255 1 Tl s
Vector 112 Occ=0.000000D+00 E= 2.369222D+00
MO Center= 2.1D+00, 1.2D-10, 1.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 25.956515 2 Br px 70 14.846985 2 Br px
65 13.651147 2 Br s 119 -9.226444 2 Br fxxx
76 -8.741787 2 Br px 122 -8.470049 2 Br fxyy
124 -8.470062 2 Br fxzz 112 -7.459081 2 Br fxyy
114 -7.459061 2 Br fxzz 109 -7.019104 2 Br fxxx
Vector 113 Occ=0.000000D+00 E= 3.924865D+00
MO Center= -9.8D-01, -2.4D-10, -2.4D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.611339 1 Tl py 15 7.616297 1 Tl pz
41 -3.770202 1 Tl fxxy 42 -3.772658 1 Tl fxxz
46 -3.784513 1 Tl fyyy 47 -3.786955 1 Tl fyyz
48 -3.784490 1 Tl fyzz 49 -3.786978 1 Tl fzzz
51 -2.558677 1 Tl fxxy 52 -2.560344 1 Tl fxxz
Vector 114 Occ=0.000000D+00 E= 3.924902D+00
MO Center= -9.8D-01, 3.7D-11, 3.8D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.615923 1 Tl py 15 -7.610965 1 Tl pz
41 -3.772340 1 Tl fxxy 42 3.769884 1 Tl fxxz
46 -3.786712 1 Tl fyyy 47 3.784182 1 Tl fyyz
48 -3.786648 1 Tl fyzz 49 3.784247 1 Tl fzzz
51 -2.560274 1 Tl fxxy 52 2.558607 1 Tl fxxz
Vector 115 Occ=0.000000D+00 E= 3.988947D+00
MO Center= -8.9D-01, 4.2D-10, 4.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.188172 1 Tl px 40 -5.735000 1 Tl fxxx
43 -5.696599 1 Tl fxyy 45 -5.696599 1 Tl fxzz
53 -3.700044 1 Tl fxyy 55 -3.700044 1 Tl fxzz
50 -3.680412 1 Tl fxxx 65 2.807873 2 Br s
6 -2.223343 1 Tl s 16 1.858630 1 Tl px
Vector 116 Occ=0.000000D+00 E= 4.230564D+00
MO Center= 2.0D+00, -9.0D-10, -9.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -7.520855 2 Br px 64 7.446184 2 Br s
62 -6.386363 2 Br s 65 -6.349226 2 Br s
63 -4.956691 2 Br s 70 -3.998427 2 Br px
97 3.147632 2 Br dxx 100 3.021161 2 Br dyy
102 3.021166 2 Br dzz 109 2.785502 2 Br fxxx
Vector 117 Occ=0.000000D+00 E= 4.336101D+00
MO Center= 2.3D+00, -5.6D-12, 3.0D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 27.634587 2 Br py 75 -27.615594 2 Br pz
71 14.784961 2 Br py 72 -14.774799 2 Br pz
110 -9.975983 2 Br fxxy 111 9.969127 2 Br fxxz
115 -9.966147 2 Br fyyy 116 9.954502 2 Br fyyz
117 -9.961358 2 Br fyzz 118 9.959301 2 Br fzzz
Vector 118 Occ=0.000000D+00 E= 4.342692D+00
MO Center= 2.3D+00, 8.7D-10, 8.7D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 27.662036 2 Br py 75 27.681060 2 Br pz
71 14.802483 2 Br py 72 14.812663 2 Br pz
110 -9.977759 2 Br fxxy 111 -9.984621 2 Br fxxz
115 -9.970324 2 Br fyyy 116 -9.986199 2 Br fyyz
117 -9.979355 2 Br fyzz 118 -9.977187 2 Br fzzz
Vector 119 Occ=0.000000D+00 E= 4.409688D+00
MO Center= 1.9D+00, 2.4D-10, 2.4D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 37.719215 2 Br px 6 22.237788 1 Tl s
70 20.252578 2 Br px 109 -13.423496 2 Br fxxx
112 -13.411594 2 Br fxyy 114 -13.411598 2 Br fxzz
119 -9.845704 2 Br fxxx 122 -9.887620 2 Br fxyy
124 -9.887617 2 Br fxzz 4 -9.244825 1 Tl s
Vector 120 Occ=0.000000D+00 E= 4.584900D+00
MO Center= -4.6D-01, 9.2D-10, 9.2D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 53.583627 1 Tl s 4 -20.609829 1 Tl s
73 -18.304127 2 Br px 34 -12.949261 1 Tl dxx
37 -12.729463 1 Tl dyy 39 -12.729463 1 Tl dzz
5 -10.585346 1 Tl s 3 10.166353 1 Tl s
70 -9.849985 2 Br px 31 -8.137704 1 Tl dyy
Vector 121 Occ=0.000000D+00 E= 9.248272D+00
MO Center= 2.2D+00, -2.8D-11, -2.9D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 46.213883 2 Br s 65 41.449389 2 Br s
62 35.877877 2 Br s 64 -20.697381 2 Br s
97 -18.471819 2 Br dxx 100 -18.376248 2 Br dyy
102 -18.376247 2 Br dzz 91 -13.219859 2 Br dxx
94 -13.267523 2 Br dyy 96 -13.267524 2 Br dzz
Vector 122 Occ=0.000000D+00 E= 1.469948D+01
MO Center= -9.9D-01, -1.2D-09, -1.2D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.663772 1 Tl s 5 24.667270 1 Tl s
6 -21.015727 1 Tl s 3 -16.565435 1 Tl s
22 -14.545217 1 Tl dxx 25 -14.544318 1 Tl dyy
27 -14.544318 1 Tl dzz 2 -6.910700 1 Tl s
34 5.002847 1 Tl dxx 37 5.008148 1 Tl dyy
Vector 123 Occ=0.000000D+00 E= 3.941086D+01
MO Center= -9.8D-01, 2.7D-09, 2.7D-09, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.441002 1 Tl py 15 1.441969 1 Tl pz
8 -0.992375 1 Tl py 9 -0.993041 1 Tl pz
51 -0.697439 1 Tl fxxy 52 -0.697907 1 Tl fxxz
56 -0.696732 1 Tl fyyy 57 -0.697200 1 Tl fyyz
58 -0.696732 1 Tl fyzz 59 -0.697200 1 Tl fzzz
Vector 124 Occ=0.000000D+00 E= 3.941088D+01
MO Center= -9.8D-01, 5.8D-13, -1.3D-12, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.441965 1 Tl py 15 -1.440999 1 Tl pz
8 -0.993041 1 Tl py 9 0.992375 1 Tl pz
51 -0.697907 1 Tl fxxy 52 0.697439 1 Tl fxxz
56 -0.697199 1 Tl fyyy 57 0.696732 1 Tl fyyz
58 -0.697199 1 Tl fyzz 59 0.696732 1 Tl fzzz
Vector 125 Occ=0.000000D+00 E= 3.943480D+01
MO Center= -9.8D-01, 3.4D-11, 3.4D-11, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.146943 1 Tl px 7 -1.404914 1 Tl px
40 -1.062854 1 Tl fxxx 43 -1.057519 1 Tl fxyy
45 -1.057519 1 Tl fxzz 50 -1.012613 1 Tl fxxx
53 -1.015017 1 Tl fxyy 55 -1.015017 1 Tl fxzz
10 0.868325 1 Tl px 6 -0.683156 1 Tl s
Vector 126 Occ=0.000000D+00 E= 5.638778D+01
MO Center= -9.8D-01, -1.7D-09, -1.7D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 26.945598 1 Tl s 5 22.064136 1 Tl s
22 -13.414799 1 Tl dxx 25 -13.415311 1 Tl dyy
27 -13.415311 1 Tl dzz 2 -12.776650 1 Tl s
3 -9.309542 1 Tl s 1 5.933211 1 Tl s
6 -4.859486 1 Tl s 28 -3.246500 1 Tl dxx
Vector 127 Occ=0.000000D+00 E= 7.760440D+01
MO Center= 2.3D+00, 2.3D-14, 2.3D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 26.562342 2 Br s 85 -15.973613 2 Br dxx
88 -15.972833 2 Br dyy 90 -15.972833 2 Br dzz
61 15.306715 2 Br s 64 13.099705 2 Br s
63 5.235499 2 Br s 91 -4.091648 2 Br dxx
94 -4.096306 2 Br dyy 96 -4.096306 2 Br dzz
Vector 128 Occ=0.000000D+00 E= 1.380185D+02
MO Center= -9.8D-01, 3.1D-11, 3.1D-11, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.410094 1 Tl s 5 9.666548 1 Tl s
2 -6.847724 1 Tl s 22 -5.891149 1 Tl dxx
25 -5.891449 1 Tl dyy 27 -5.891449 1 Tl dzz
1 4.644653 1 Tl s 3 -3.630370 1 Tl s
28 -1.572959 1 Tl dxx 31 -1.571903 1 Tl dyy
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 24 23 25 28 26 27 30 29
overlap 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.998 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 36 38 37 40 42
overlap 1.000 0.997 0.998 0.998 1.000 0.993 0.999 1.000 0.991 0.960
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 39 43 45 44 46 47 49 48 50
overlap 0.996 1.000 0.964 0.957 0.991 0.991 0.989 0.991 1.000 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 56 55 58 57 60 59
overlap 0.993 1.000 0.999 0.997 1.000 1.000 0.893 0.998 0.985 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 62 65 64 66 67 68 69 70
overlap 0.897 0.984 0.999 0.992 0.996 0.999 0.999 0.988 0.997 0.996
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 77 76 79 78 81
overlap 0.996 0.879 0.886 0.997 0.998 0.999 1.000 0.831 0.833 0.981
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 83 82 84 85 87 86 88 89 90
overlap 0.998 0.980 0.997 0.998 0.999 1.000 1.000 0.999 1.000 0.993
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 94 93 98 97 96 95 101 100
overlap 0.982 1.000 0.985 0.903 0.944 0.889 0.990 0.996 0.956 0.988
alpha 101 102 103 104 105 106 107 108 109 110
beta 99 103 102 105 104 106 108 107 110 109
overlap 0.986 0.999 0.999 0.991 0.997 0.991 0.995 1.000 0.999 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 118 117 119 120
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128
beta 121 122 123 124 125 126 127 128
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.13038914 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 2173.389842592458 0.000000000000
0.000000000000 0.000000000000 2173.389842592458
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -28.000000 -27.000000 56.000000
1 1 0 0 -1.286775 -58.448900 -54.139458 111.301583
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -23.917289 -380.193783 -361.050151 717.326645
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -27.957558 -14.962745 -12.994813 0.000000
2 0 1 1 1.014307 -0.078548 1.092855 0.000000
2 0 0 2 -27.956200 -14.962848 -12.993352 0.000000
Task times cpu: 44.3s wall: 48.2s
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-184855.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 58 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.19874381503080657
Task times cpu: 0.9s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-184855.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 59 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.19226106087576034
Task times cpu: 0.9s 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-184855.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 57 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.20034916659093183
Task times cpu: 0.9s 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-184855.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 58 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.21611606768353298
Task times cpu: 0.9s wall: 0.9s
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 58
current total bytes 0 0
maximum total bytes 341592 37044440
maximum total K-bytes 342 37045
maximum total M-bytes 1 38
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 47.9s wall: 52.7s
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
SLURM_JOB_ID: 113267
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
113267 eric.bylaska bsc120c 1 602 20.067
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME