Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=49722
bylaska@archive.emsl.pnl.gov:chemdb2/94/32/nwchemarrows.out-842902-2019-2-24-12:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 92648 ########################
#
# NWChemJobId: 5c7299b949db9878ba6c4217
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Feb 24 05:18:41 2019
# - adding tag osmiles:BrBr:osmiles to input deck.
#
# - pubchem_synonyms = ['Bromine', 'Dibromine', '7726-95-6', 'Brom', 'Bromine solution', 'Brome', 'Bromo', 'Broom', 'Bromine water', 'Bromo [Italian]', 'Bromo [Spanish]', 'Brome [French]', 'Brom [German]', 'Broom [Dutch]', 'Caswell No. 112', 'UNII-SBV4XY
#
# - queue_number = 92648
# - mformula = Br2
# - name = BrBr
# - smiles = BrBr
# - csmiles = BrBr
# - InChI = InChI=1S/Br2/c1-2
# - InChIKey = GDTBXPJZTBHREO-UHFFFAOYSA-N
# - pubchem_cid = 24408
# - pubchem_smiles = BrBr
# - pubchem_iupac = molecular bromine
# - pubchem_synonym0 = Bromine
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - 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
#
#
#
#
#
#
#
# Br ________________________ Br
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:BrBr:osmiles
echo
start dft-pbe0-Br2-92648
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
Br -1.157787 0.000000 0.000000
Br 1.157787 0.000000 0.000000
end
basis "ao basis" cartesian print
Br library aug-cc-pVTZ
end
dft
direct
noio
grid nodisk
mult 1
xc pbe0
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.160000 2.160000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe0-Br2-92648.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
35
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-Br2-92648.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
36
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 92648 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = we13550
program = /home/bylaska/bin/nwchem
date = Sun Feb 24 08:21:06 2019
compiled = Sun_Mar_11_16:52:05_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-pbe0-Br2-92648.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-Br2-92648.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
---------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Br 35.0000 -1.15778700 0.00000000 0.00000000
2 Br 35.0000 1.15778700 0.00000000 0.00000000
Atomic Mass
-----------
Br 79.916500
Effective nuclear repulsion energy (a.u.) 279.9487859272
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 2.31557
XYZ format geometry
-------------------
2
geometry
Br -1.15778700 0.00000000 0.00000000
Br 1.15778700 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Br | 1 Br | 4.37580 | 2.31557
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
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
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Br 35.0000 -1.15778700 0.00000000 0.00000000
2 Br 35.0000 1.15778700 0.00000000 0.00000000
Atomic Mass
-----------
Br 79.916500
Effective nuclear repulsion energy (a.u.) 279.9487859272
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
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: -5144.89210105
Non-variational initial energy
------------------------------
Total energy = -5144.965804
1-e energy = -7723.685127
2-e energy = 2298.770538
HOMO = -0.328713
LUMO = -0.139659
Time after variat. SCF: 75.2
Time prior to 1st pass: 75.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253248
Stack Space remaining (MW): 62.26 62258412
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -5147.7748760815 -5.43D+03 7.31D-03 2.18D+00 169.0
d= 0,ls=0.0,diis 2 -5147.7920658175 -1.72D-02 2.51D-03 9.01D-02 264.9
d= 0,ls=0.0,diis 3 -5147.7953095881 -3.24D-03 1.06D-03 5.70D-02 363.9
d= 0,ls=0.0,diis 4 -5147.8029867755 -7.68D-03 1.22D-04 5.59D-04 462.9
d= 0,ls=0.0,diis 5 -5147.8030172801 -3.05D-05 1.20D-05 6.06D-06 561.8
d= 0,ls=0.0,diis 6 -5147.8030176275 -3.47D-07 2.04D-06 1.58D-07 660.8
Total DFT energy = -5147.803017627502
One electron energy = -7721.665587438677
Coulomb energy = 2475.913108030262
Exchange-Corr. energy = -181.999324146306
Nuclear repulsion energy = 279.948785927217
Numeric. integr. density = 70.000000071386
Total iterative time = 585.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.833308D+02
MO Center= 5.2D-02, -6.9D-15, -7.0D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -0.723164 2 Br s 1 0.691432 1 Br s
Vector 2 Occ=2.000000D+00 E=-4.833308D+02
MO Center= -5.2D-02, -6.4D-15, -6.4D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.723155 1 Br s 70 0.691422 2 Br s
Vector 3 Occ=2.000000D+00 E=-6.271491D+01
MO Center= 1.9D-03, -3.8D-12, -3.8D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.690786 1 Br s 71 -0.691924 2 Br s
6 -0.031163 1 Br s 75 0.031196 2 Br s
3 -0.030213 1 Br s 72 0.030266 2 Br s
Vector 4 Occ=2.000000D+00 E=-6.271491D+01
MO Center= -1.9D-03, -3.8D-12, -3.8D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.691287 1 Br s 71 0.690147 2 Br s
3 -0.032246 1 Br s 72 -0.032196 2 Br s
Vector 5 Occ=2.000000D+00 E=-5.649099D+01
MO Center= 7.7D-03, 3.9D-13, 3.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.709671 2 Br px 8 0.704986 1 Br px
Vector 6 Occ=2.000000D+00 E=-5.649099D+01
MO Center= -7.7D-03, 3.8D-13, 3.8D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.709556 1 Br px 77 -0.704870 2 Br px
Vector 7 Occ=2.000000D+00 E=-5.648578D+01
MO Center= 4.6D-02, 3.3D-12, 3.4D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -0.517185 2 Br pz 78 -0.502516 2 Br py
10 0.497026 1 Br pz 9 0.482910 1 Br py
Vector 8 Occ=2.000000D+00 E=-5.648578D+01
MO Center= 4.5D-02, -3.1D-14, -1.4D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.517076 2 Br py 79 0.502391 2 Br pz
9 0.497140 1 Br py 10 -0.483041 1 Br pz
Vector 9 Occ=2.000000D+00 E=-5.648578D+01
MO Center= -4.6D-02, 3.0D-12, 3.2D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.519066 1 Br pz 9 0.500526 1 Br py
79 0.498833 2 Br pz 78 0.480994 2 Br py
Vector 10 Occ=2.000000D+00 E=-5.648578D+01
MO Center= -4.5D-02, -1.5D-14, -1.4D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.518957 1 Br py 10 -0.500400 1 Br pz
78 0.498946 2 Br py 79 -0.481126 2 Br pz
Vector 11 Occ=2.000000D+00 E=-8.825986D+00
MO Center= 3.1D-04, -4.2D-11, -4.1D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.666850 1 Br s 72 0.667029 2 Br s
5 0.042898 1 Br s 74 0.042911 2 Br s
Vector 12 Occ=2.000000D+00 E=-8.825966D+00
MO Center= -3.1D-04, -4.2D-11, -4.1D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.669095 1 Br s 72 -0.668916 2 Br s
5 0.045725 1 Br s 74 -0.045713 2 Br s
Vector 13 Occ=2.000000D+00 E=-6.639733D+00
MO Center= 7.3D-05, -1.7D-11, -1.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.705404 1 Br px 80 -0.705449 2 Br px
14 0.033434 1 Br px 83 -0.033437 2 Br px
17 0.029173 1 Br px 86 -0.029174 2 Br px
Vector 14 Occ=2.000000D+00 E=-6.639645D+00
MO Center= -7.3D-05, -1.7D-11, -1.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.711188 1 Br px 80 0.711144 2 Br px
14 0.043660 1 Br px 83 0.043658 2 Br px
17 0.025500 1 Br px 86 0.025498 2 Br px
Vector 15 Occ=2.000000D+00 E=-6.622901D+00
MO Center= 1.1D-03, -8.9D-12, -1.5D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.526834 1 Br py 81 0.527314 2 Br py
13 -0.463891 1 Br pz 82 -0.464315 2 Br pz
Vector 16 Occ=2.000000D+00 E=-6.622901D+00
MO Center= 1.0D-03, 2.0D-11, 2.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.526838 1 Br pz 82 0.527311 2 Br pz
12 0.463896 1 Br py 81 0.464310 2 Br py
Vector 17 Occ=2.000000D+00 E=-6.622895D+00
MO Center= -1.1D-03, -8.9D-12, -1.5D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.529184 1 Br py 81 -0.528705 2 Br py
13 -0.465613 1 Br pz 82 0.465190 2 Br pz
Vector 18 Occ=2.000000D+00 E=-6.622895D+00
MO Center= -1.0D-03, 2.0D-11, 2.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.529180 1 Br pz 82 -0.528709 2 Br pz
12 0.465608 1 Br py 81 -0.465195 2 Br py
Vector 19 Occ=2.000000D+00 E=-2.725856D+00
MO Center= 3.7D-06, 1.9D-12, 1.9D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.683418 1 Br dxx 95 0.683420 2 Br dxx
29 -0.341804 1 Br dyy 31 -0.341804 1 Br dzz
98 -0.341805 2 Br dyy 100 -0.341805 2 Br dzz
32 0.057568 1 Br dxx 101 0.057569 2 Br dxx
35 -0.030494 1 Br dyy 37 -0.030494 1 Br dzz
Vector 20 Occ=2.000000D+00 E=-2.724044D+00
MO Center= -3.7D-06, 4.3D-13, 3.4D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.684342 1 Br dxx 95 -0.684339 2 Br dxx
29 -0.342242 1 Br dyy 31 -0.342242 1 Br dzz
98 0.342241 2 Br dyy 100 0.342241 2 Br dzz
32 0.056364 1 Br dxx 101 -0.056364 2 Br dxx
35 -0.030950 1 Br dyy 37 -0.030950 1 Br dzz
Vector 21 Occ=2.000000D+00 E=-2.720523D+00
MO Center= 1.2D-05, -2.7D-12, -3.3D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.861311 1 Br dxy 96 -0.861320 2 Br dxy
28 -0.813535 1 Br dxz 97 0.813543 2 Br dxz
33 0.072711 1 Br dxy 102 -0.072712 2 Br dxy
34 -0.068678 1 Br dxz 103 0.068678 2 Br dxz
Vector 22 Occ=2.000000D+00 E=-2.720523D+00
MO Center= 1.2D-05, -9.9D-13, -6.3D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.861311 1 Br dxz 97 -0.861320 2 Br dxz
27 0.813535 1 Br dxy 96 -0.813543 2 Br dxy
34 0.072711 1 Br dxz 103 -0.072712 2 Br dxz
33 0.068678 1 Br dxy 102 -0.068678 2 Br dxy
Vector 23 Occ=2.000000D+00 E=-2.720000D+00
MO Center= -1.2D-05, -2.4D-12, -2.8D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.861162 1 Br dxy 96 0.861153 2 Br dxy
28 -0.814404 1 Br dxz 97 -0.814395 2 Br dxz
33 0.072733 1 Br dxy 102 0.072733 2 Br dxy
34 -0.068784 1 Br dxz 103 -0.068783 2 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.720000D+00
MO Center= -1.2D-05, -1.1D-12, -1.0D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.861162 1 Br dxz 97 0.861153 2 Br dxz
27 0.814403 1 Br dxy 96 0.814395 2 Br dxy
34 0.072733 1 Br dxz 103 0.072733 2 Br dxz
33 0.068784 1 Br dxy 102 0.068783 2 Br dxy
Vector 25 Occ=2.000000D+00 E=-2.706681D+00
MO Center= 1.5D-04, 5.0D-12, 4.8D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185507 1 Br dyz 99 1.185661 2 Br dyz
36 0.098375 1 Br dyz 105 0.098388 2 Br dyz
Vector 26 Occ=2.000000D+00 E=-2.706681D+00
MO Center= 1.5D-04, 5.0D-12, 4.7D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592753 1 Br dyy 31 -0.592753 1 Br dzz
98 0.592831 2 Br dyy 100 -0.592831 2 Br dzz
35 0.049188 1 Br dyy 37 -0.049188 1 Br dzz
104 0.049194 2 Br dyy 106 -0.049194 2 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.706641D+00
MO Center= -1.5D-04, 6.0D-12, 5.7D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592846 1 Br dyy 31 -0.592846 1 Br dzz
98 -0.592769 2 Br dyy 100 0.592769 2 Br dzz
35 0.049233 1 Br dyy 37 -0.049233 1 Br dzz
104 -0.049227 2 Br dyy 106 0.049227 2 Br dzz
Vector 28 Occ=2.000000D+00 E=-2.706641D+00
MO Center= -1.5D-04, 6.7D-12, 6.5D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185692 1 Br dyz 99 -1.185539 2 Br dyz
36 0.098466 1 Br dyz 105 -0.098454 2 Br dyz
Vector 29 Occ=2.000000D+00 E=-8.736651D-01
MO Center= 1.7D-08, -6.4D-10, -6.3D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.431460 1 Br s 73 0.431460 2 Br s
6 0.256067 1 Br s 75 0.256067 2 Br s
5 0.163718 1 Br s 74 0.163718 2 Br s
14 0.063549 1 Br px 83 -0.063549 2 Br px
17 0.036118 1 Br px 86 -0.036118 2 Br px
Vector 30 Occ=2.000000D+00 E=-7.566341D-01
MO Center= -1.4D-08, -8.2D-10, -8.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.462702 1 Br s 73 -0.462702 2 Br s
6 0.334020 1 Br s 75 -0.334020 2 Br s
5 0.183023 1 Br s 74 -0.183023 2 Br s
7 0.085271 1 Br s 76 -0.085271 2 Br s
38 -0.032906 1 Br dxx 41 -0.032953 1 Br dyy
Vector 31 Occ=2.000000D+00 E=-4.406624D-01
MO Center= 5.8D-10, -4.8D-10, -5.0D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.299018 1 Br px 83 -0.299018 2 Br px
17 0.230324 1 Br px 86 -0.230324 2 Br px
4 -0.111535 1 Br s 73 -0.111535 2 Br s
20 0.109530 1 Br px 89 -0.109530 2 Br px
6 -0.082345 1 Br s 75 -0.082345 2 Br s
Vector 32 Occ=2.000000D+00 E=-3.795456D-01
MO Center= 2.5D-08, -3.6D-10, -2.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -0.232608 1 Br pz 85 -0.232608 2 Br pz
15 0.214891 1 Br py 84 0.214891 2 Br py
19 -0.168237 1 Br pz 88 -0.168237 2 Br pz
18 0.155423 1 Br py 87 0.155423 2 Br py
22 -0.112205 1 Br pz 91 -0.112205 2 Br pz
Vector 33 Occ=2.000000D+00 E=-3.795456D-01
MO Center= 2.1D-08, 6.2D-10, 5.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.232608 1 Br py 84 0.232608 2 Br py
16 0.214891 1 Br pz 85 0.214891 2 Br pz
18 0.168237 1 Br py 87 0.168237 2 Br py
19 0.155423 1 Br pz 88 0.155423 2 Br pz
21 0.112205 1 Br py 90 0.112205 2 Br py
Vector 34 Occ=2.000000D+00 E=-3.006254D-01
MO Center= -2.4D-08, -3.1D-10, -3.3D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.246825 1 Br pz 85 -0.246825 2 Br pz
15 -0.221974 1 Br py 84 0.221974 2 Br py
19 0.192596 1 Br pz 88 -0.192596 2 Br pz
18 -0.173205 1 Br py 87 0.173205 2 Br py
22 0.149820 1 Br pz 91 -0.149820 2 Br pz
Vector 35 Occ=2.000000D+00 E=-3.006254D-01
MO Center= -1.9D-08, 6.3D-10, 5.8D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.246825 1 Br py 84 -0.246825 2 Br py
16 0.221974 1 Br pz 85 -0.221974 2 Br pz
18 0.192596 1 Br py 87 -0.192596 2 Br py
19 0.173205 1 Br pz 88 -0.173205 2 Br pz
21 0.149820 1 Br py 90 -0.149820 2 Br py
Vector 36 Occ=0.000000D+00 E=-1.384651D-01
MO Center= -3.8D-10, -1.8D-10, -4.4D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.365883 1 Br px 83 0.365883 2 Br px
20 0.270643 1 Br px 89 0.270643 2 Br px
17 0.256633 1 Br px 86 0.256633 2 Br px
6 0.174392 1 Br s 75 -0.174392 2 Br s
7 0.158736 1 Br s 76 -0.158736 2 Br s
Vector 37 Occ=0.000000D+00 E= 1.193461D-02
MO Center= 6.2D-08, -2.1D-09, -1.8D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.873464 1 Br s 76 1.873464 2 Br s
6 0.613787 1 Br s 75 0.613787 2 Br s
44 -0.519530 1 Br dxx 113 -0.519530 2 Br dxx
5 -0.485780 1 Br s 74 -0.485780 2 Br s
47 -0.478913 1 Br dyy 49 -0.478913 1 Br dzz
Vector 38 Occ=0.000000D+00 E= 3.686743D-02
MO Center= -6.3D-09, 1.5D-08, -2.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.567869 1 Br s 76 -2.567869 2 Br s
23 1.732620 1 Br px 92 1.732621 2 Br px
14 -0.352626 1 Br px 83 -0.352626 2 Br px
44 0.332655 1 Br dxx 113 -0.332655 2 Br dxx
20 0.251891 1 Br px 89 0.251891 2 Br px
Vector 39 Occ=0.000000D+00 E= 4.942349D-02
MO Center= 4.2D-08, -8.2D-09, -2.4D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.748761 1 Br py 93 0.748761 2 Br py
15 -0.646269 1 Br py 84 -0.646269 2 Br py
21 -0.592529 1 Br py 90 -0.592529 2 Br py
12 -0.300240 1 Br py 81 -0.300240 2 Br py
66 0.293304 1 Br fyyy 68 0.293304 1 Br fyzz
Vector 40 Occ=0.000000D+00 E= 4.942349D-02
MO Center= 8.2D-08, -8.5D-09, 2.9D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.748761 1 Br pz 94 0.748761 2 Br pz
16 -0.646269 1 Br pz 85 -0.646269 2 Br pz
22 -0.592529 1 Br pz 91 -0.592529 2 Br pz
13 -0.300240 1 Br pz 82 -0.300240 2 Br pz
67 0.293303 1 Br fyyz 69 0.293304 1 Br fzzz
Vector 41 Occ=0.000000D+00 E= 5.906559D-02
MO Center= -3.8D-08, 1.7D-08, -1.7D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.197953 1 Br px 92 -1.197953 2 Br px
14 -0.544382 1 Br px 83 0.544381 2 Br px
20 -0.510670 1 Br px 89 0.510669 2 Br px
63 0.280611 1 Br fxyy 65 0.280611 1 Br fxzz
132 -0.280611 2 Br fxyy 134 -0.280611 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 7.592340D-02
MO Center= -4.9D-08, -5.8D-09, -2.8D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.599938 1 Br py 93 -1.599938 2 Br py
21 -0.718036 1 Br py 90 0.718036 2 Br py
15 -0.639047 1 Br py 84 0.639046 2 Br py
25 0.618591 1 Br pz 94 -0.618591 2 Br pz
61 0.313388 1 Br fxxy 130 -0.313388 2 Br fxxy
Vector 43 Occ=0.000000D+00 E= 7.592340D-02
MO Center= -7.3D-08, -2.8D-09, 9.2D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.599938 1 Br pz 94 -1.599938 2 Br pz
22 -0.718036 1 Br pz 91 0.718036 2 Br pz
16 -0.639046 1 Br pz 85 0.639046 2 Br pz
24 -0.618591 1 Br py 93 0.618591 2 Br py
62 0.313388 1 Br fxxz 131 -0.313388 2 Br fxxz
Vector 44 Occ=0.000000D+00 E= 1.264817D-01
MO Center= 2.6D-08, -5.7D-09, 6.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.687251 1 Br s 76 -11.687251 2 Br s
23 3.298527 1 Br px 92 3.298527 2 Br px
6 -1.414059 1 Br s 75 1.414060 2 Br s
44 -1.401554 1 Br dxx 113 1.401554 2 Br dxx
47 -1.160493 1 Br dyy 49 -1.160493 1 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.343243D-01
MO Center= 1.2D-08, 2.0D-10, -3.9D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.486483 1 Br dyy 49 -0.486483 1 Br dzz
116 0.486483 2 Br dyy 118 -0.486483 2 Br dzz
35 0.074804 1 Br dyy 37 -0.074804 1 Br dzz
104 0.074804 2 Br dyy 106 -0.074804 2 Br dzz
29 -0.063621 1 Br dyy 31 0.063621 1 Br dzz
Vector 46 Occ=0.000000D+00 E= 1.343243D-01
MO Center= 1.4D-08, -1.2D-09, -1.2D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.972965 1 Br dyz 117 0.972965 2 Br dyz
36 0.149609 1 Br dyz 105 0.149609 2 Br dyz
30 -0.127241 1 Br dyz 99 -0.127241 2 Br dyz
42 0.050022 1 Br dyz 111 0.050022 2 Br dyz
64 0.031812 1 Br fxyz 133 -0.031812 2 Br fxyz
Vector 47 Occ=0.000000D+00 E= 1.523947D-01
MO Center= 1.1D-08, 1.8D-09, 1.9D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.689037 1 Br dxy 114 -0.689037 2 Br dxy
46 0.588996 1 Br dxz 115 -0.588996 2 Br dxz
21 -0.254273 1 Br py 90 -0.254273 2 Br py
22 -0.217355 1 Br pz 91 -0.217355 2 Br pz
39 0.140481 1 Br dxy 108 -0.140481 2 Br dxy
Vector 48 Occ=0.000000D+00 E= 1.523947D-01
MO Center= 1.2D-08, 9.3D-11, 1.6D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.689037 1 Br dxz 115 -0.689037 2 Br dxz
45 -0.588996 1 Br dxy 114 0.588996 2 Br dxy
22 -0.254273 1 Br pz 91 -0.254273 2 Br pz
21 0.217355 1 Br py 90 0.217355 2 Br py
40 0.140481 1 Br dxz 109 -0.140481 2 Br dxz
Vector 49 Occ=0.000000D+00 E= 2.200384D-01
MO Center= 3.8D-09, -7.0D-10, -2.5D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.591501 1 Br s 76 2.591501 2 Br s
6 2.571285 1 Br s 75 2.571285 2 Br s
47 -1.591936 1 Br dyy 49 -1.591936 1 Br dzz
116 -1.591936 2 Br dyy 118 -1.591936 2 Br dzz
23 1.046653 1 Br px 92 -1.046653 2 Br px
Vector 50 Occ=0.000000D+00 E= 2.226374D-01
MO Center= -1.1D-08, -8.7D-10, -6.2D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.727672 1 Br dyy 49 -0.727672 1 Br dzz
116 -0.727672 2 Br dyy 118 0.727672 2 Br dzz
35 0.085588 1 Br dyy 37 -0.085588 1 Br dzz
104 -0.085588 2 Br dyy 106 0.085588 2 Br dzz
29 -0.067297 1 Br dyy 31 0.067297 1 Br dzz
Vector 51 Occ=0.000000D+00 E= 2.226374D-01
MO Center= -1.3D-08, -4.2D-09, 2.7D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.455344 1 Br dyz 117 -1.455344 2 Br dyz
36 0.171176 1 Br dyz 105 -0.171176 2 Br dyz
30 -0.134593 1 Br dyz 99 0.134593 2 Br dyz
64 -0.030095 1 Br fxyz 133 -0.030095 2 Br fxyz
54 -0.027112 1 Br fxyz 123 -0.027112 2 Br fxyz
Vector 52 Occ=0.000000D+00 E= 2.360890D-01
MO Center= 1.4D-07, -3.4D-09, -1.2D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.742472 1 Br s 75 3.742472 2 Br s
7 2.458728 1 Br s 76 2.458728 2 Br s
44 -1.850452 1 Br dxx 113 -1.850452 2 Br dxx
20 1.294791 1 Br px 89 -1.294791 2 Br px
47 -1.179569 1 Br dyy 49 -1.179569 1 Br dzz
Vector 53 Occ=0.000000D+00 E= 2.650697D-01
MO Center= -1.6D-07, 8.9D-10, -1.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.989321 1 Br dxx 113 -3.989321 2 Br dxx
20 3.627779 1 Br px 89 3.627779 2 Br px
6 2.023314 1 Br s 75 -2.023314 2 Br s
23 1.184459 1 Br px 92 1.184459 2 Br px
60 1.014818 1 Br fxxx 129 1.014818 2 Br fxxx
Vector 54 Occ=0.000000D+00 E= 2.911923D-01
MO Center= 2.0D-07, -1.2D-09, -1.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.788640 1 Br dxy 114 1.788640 2 Br dxy
15 -1.363566 1 Br py 24 1.360685 1 Br py
84 1.363566 2 Br py 93 -1.360685 2 Br py
21 -1.279763 1 Br py 90 1.279763 2 Br py
61 1.022035 1 Br fxxy 130 -1.022035 2 Br fxxy
Vector 55 Occ=0.000000D+00 E= 2.911923D-01
MO Center= 2.8D-07, 1.9D-09, -4.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.788640 1 Br dxz 115 1.788640 2 Br dxz
16 -1.363566 1 Br pz 25 1.360685 1 Br pz
85 1.363566 2 Br pz 94 -1.360686 2 Br pz
22 -1.279763 1 Br pz 91 1.279763 2 Br pz
62 1.022035 1 Br fxxz 131 -1.022035 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 2.964703D-01
MO Center= -1.8D-07, 3.0D-09, -3.3D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.659644 1 Br py 90 2.659644 2 Br py
15 2.352285 1 Br py 84 2.352285 2 Br py
61 -1.598494 1 Br fxxy 130 -1.598494 2 Br fxxy
66 -1.570837 1 Br fyyy 68 -1.570837 1 Br fyzz
135 -1.570837 2 Br fyyy 137 -1.570837 2 Br fyzz
Vector 57 Occ=0.000000D+00 E= 2.964703D-01
MO Center= -3.2D-07, -1.6D-11, 1.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.659644 1 Br pz 91 2.659644 2 Br pz
16 2.352285 1 Br pz 85 2.352285 2 Br pz
62 -1.598495 1 Br fxxz 131 -1.598494 2 Br fxxz
67 -1.570837 1 Br fyyz 69 -1.570837 1 Br fzzz
136 -1.570837 2 Br fyyz 138 -1.570837 2 Br fzzz
Vector 58 Occ=0.000000D+00 E= 3.450983D-01
MO Center= 2.2D-08, -3.5D-10, -2.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.696631 1 Br s 76 -14.696631 2 Br s
23 3.020607 1 Br px 92 3.020607 2 Br px
47 -2.863422 1 Br dyy 49 -2.863422 1 Br dzz
116 2.863422 2 Br dyy 118 2.863422 2 Br dzz
44 -2.249733 1 Br dxx 113 2.249733 2 Br dxx
Vector 59 Occ=0.000000D+00 E= 3.811161D-01
MO Center= -2.2D-09, 5.0D-09, 8.7D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.479580 1 Br pz 91 -3.479580 2 Br pz
46 2.351751 1 Br dxz 115 2.351751 2 Br dxz
21 1.798845 1 Br py 90 -1.798845 2 Br py
16 1.788336 1 Br pz 85 -1.788336 2 Br pz
67 -1.374329 1 Br fyyz 69 -1.374328 1 Br fzzz
Vector 60 Occ=0.000000D+00 E= 3.811161D-01
MO Center= -1.4D-09, -9.3D-09, 4.8D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.479580 1 Br py 90 -3.479580 2 Br py
45 2.351751 1 Br dxy 114 2.351751 2 Br dxy
22 -1.798845 1 Br pz 91 1.798845 2 Br pz
15 1.788336 1 Br py 84 -1.788336 2 Br py
66 -1.374328 1 Br fyyy 68 -1.374329 1 Br fyzz
Vector 61 Occ=0.000000D+00 E= 3.866902D-01
MO Center= 9.6D-09, -7.1D-10, 2.3D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.871782 1 Br px 89 -2.871782 2 Br px
14 1.977702 1 Br px 83 -1.977702 2 Br px
6 -1.758319 1 Br s 75 -1.758319 2 Br s
63 -1.729560 1 Br fxyy 65 -1.729560 1 Br fxzz
132 1.729560 2 Br fxyy 134 1.729560 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.081812D-01
MO Center= 9.2D-09, 1.2D-09, 4.2D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.282858 1 Br dxy 108 -1.282858 2 Br dxy
45 -1.263043 1 Br dxy 114 1.263043 2 Br dxy
40 0.513023 1 Br dxz 109 -0.513023 2 Br dxz
46 -0.505099 1 Br dxz 115 0.505099 2 Br dxz
61 0.309231 1 Br fxxy 130 0.309231 2 Br fxxy
Vector 63 Occ=0.000000D+00 E= 5.081812D-01
MO Center= 1.0D-08, -3.0D-10, 4.1D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.282858 1 Br dxz 109 -1.282858 2 Br dxz
46 -1.263043 1 Br dxz 115 1.263043 2 Br dxz
39 -0.513023 1 Br dxy 108 0.513023 2 Br dxy
45 0.505099 1 Br dxy 114 -0.505099 2 Br dxy
62 0.309231 1 Br fxxz 131 0.309231 2 Br fxxz
Vector 64 Occ=0.000000D+00 E= 5.470378D-01
MO Center= 1.1D-08, 1.3D-09, 2.2D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.106555 1 Br px 89 23.106555 2 Br px
6 14.785811 1 Br s 75 -14.785811 2 Br s
44 11.559106 1 Br dxx 113 -11.559106 2 Br dxx
63 -3.025175 1 Br fxyy 65 -3.025175 1 Br fxzz
132 -3.025175 2 Br fxyy 134 -3.025175 2 Br fxzz
Vector 65 Occ=0.000000D+00 E= 5.605194D-01
MO Center= 2.2D-08, 6.0D-10, 5.2D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.510657 1 Br dyz 111 1.510657 2 Br dyz
48 -1.134863 1 Br dyz 117 -1.134863 2 Br dyz
64 0.703576 1 Br fxyz 133 -0.703576 2 Br fxyz
30 -0.222308 1 Br dyz 99 -0.222308 2 Br dyz
36 0.078761 1 Br dyz 105 0.078761 2 Br dyz
Vector 66 Occ=0.000000D+00 E= 5.605196D-01
MO Center= 2.1D-08, 3.5D-10, 4.4D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.755328 1 Br dyy 43 -0.755328 1 Br dzz
110 0.755328 2 Br dyy 112 -0.755328 2 Br dzz
47 -0.567431 1 Br dyy 49 0.567431 1 Br dzz
116 -0.567431 2 Br dyy 118 0.567431 2 Br dzz
63 0.351790 1 Br fxyy 65 -0.351790 1 Br fxzz
Vector 67 Occ=0.000000D+00 E= 5.668898D-01
MO Center= -3.2D-08, 3.9D-12, -4.5D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.412782 1 Br px 83 -1.412782 2 Br px
44 -1.283435 1 Br dxx 113 -1.283434 2 Br dxx
6 1.082521 1 Br s 75 1.082522 2 Br s
38 0.917979 1 Br dxx 107 0.917979 2 Br dxx
11 0.830061 1 Br px 80 -0.830061 2 Br px
Vector 68 Occ=0.000000D+00 E= 6.216534D-01
MO Center= -1.8D-08, 4.0D-11, 9.7D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.665862 1 Br dyz 111 -1.665862 2 Br dyz
48 -1.607794 1 Br dyz 117 1.607794 2 Br dyz
30 -0.250430 1 Br dyz 99 0.250430 2 Br dyz
64 -0.121766 1 Br fxyz 133 -0.121766 2 Br fxyz
36 0.115236 1 Br dyz 105 -0.115236 2 Br dyz
Vector 69 Occ=0.000000D+00 E= 6.216537D-01
MO Center= -1.9D-08, 2.4D-10, 3.9D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.832931 1 Br dyy 43 -0.832931 1 Br dzz
110 -0.832931 2 Br dyy 112 0.832931 2 Br dzz
47 -0.803897 1 Br dyy 49 0.803897 1 Br dzz
116 0.803897 2 Br dyy 118 -0.803897 2 Br dzz
29 -0.125215 1 Br dyy 31 0.125215 1 Br dzz
Vector 70 Occ=0.000000D+00 E= 6.871145D-01
MO Center= -2.3D-09, 1.0D-11, 1.0D-12, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.941393 1 Br dxy 114 2.941393 2 Br dxy
39 -1.565991 1 Br dxy 108 -1.565991 2 Br dxy
15 -1.278920 1 Br py 61 1.280727 1 Br fxxy
84 1.278920 2 Br py 130 -1.280727 2 Br fxxy
12 -0.670035 1 Br py 81 0.670035 2 Br py
Vector 71 Occ=0.000000D+00 E= 6.871145D-01
MO Center= -3.0D-09, -5.7D-10, 3.5D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.941393 1 Br dxz 115 2.941393 2 Br dxz
40 -1.565991 1 Br dxz 109 -1.565991 2 Br dxz
16 -1.278920 1 Br pz 62 1.280727 1 Br fxxz
85 1.278920 2 Br pz 131 -1.280727 2 Br fxxz
13 -0.670035 1 Br pz 82 0.670035 2 Br pz
Vector 72 Occ=0.000000D+00 E= 7.013065D-01
MO Center= -6.9D-10, -2.0D-10, -2.4D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.472994 1 Br fxyz 133 -2.472994 2 Br fxyz
42 -0.505753 1 Br dyz 111 -0.505753 2 Br dyz
54 -0.248286 1 Br fxyz 123 0.248286 2 Br fxyz
48 0.174539 1 Br dyz 117 0.174539 2 Br dyz
30 0.085202 1 Br dyz 99 0.085202 2 Br dyz
Vector 73 Occ=0.000000D+00 E= 7.013066D-01
MO Center= 2.9D-10, 3.2D-12, 2.2D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.236496 1 Br fxyy 65 -1.236496 1 Br fxzz
132 -1.236496 2 Br fxyy 134 1.236496 2 Br fxzz
41 -0.252877 1 Br dyy 43 0.252877 1 Br dzz
110 -0.252877 2 Br dyy 112 0.252877 2 Br dzz
53 -0.124143 1 Br fxyy 55 0.124143 1 Br fxzz
Vector 74 Occ=0.000000D+00 E= 7.242919D-01
MO Center= 8.4D-08, 1.6D-09, -2.5D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.716989 1 Br s 76 -3.716988 2 Br s
14 -3.037048 1 Br px 83 -3.037049 2 Br px
60 2.856508 1 Br fxxx 129 2.856509 2 Br fxxx
6 -2.035332 1 Br s 75 2.035333 2 Br s
11 -1.549212 1 Br px 80 -1.549213 2 Br px
Vector 75 Occ=0.000000D+00 E= 7.246251D-01
MO Center= 8.6D-09, 4.0D-10, 3.4D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.457763 1 Br fyzz 137 1.457763 2 Br fyzz
67 -1.010556 1 Br fyyz 136 -1.010556 2 Br fyyz
66 -0.485925 1 Br fyyy 135 -0.485925 2 Br fyyy
69 0.336855 1 Br fzzz 138 0.336855 2 Br fzzz
58 -0.203404 1 Br fyzz 127 -0.203404 2 Br fyzz
Vector 76 Occ=0.000000D+00 E= 7.246251D-01
MO Center= 8.7D-09, 2.2D-10, 2.7D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.457763 1 Br fyyz 136 1.457763 2 Br fyyz
68 1.010556 1 Br fyzz 137 1.010556 2 Br fyzz
69 -0.485925 1 Br fzzz 138 -0.485925 2 Br fzzz
66 -0.336855 1 Br fyyy 135 -0.336855 2 Br fyyy
57 -0.203404 1 Br fyyz 126 -0.203404 2 Br fyyz
Vector 77 Occ=0.000000D+00 E= 8.243655D-01
MO Center= -8.7D-09, 1.1D-10, 1.0D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.426747 1 Br fyzz 137 -1.426747 2 Br fyzz
67 1.276851 1 Br fyyz 136 -1.276851 2 Br fyyz
66 -0.475587 1 Br fyyy 135 0.475587 2 Br fyyy
69 -0.425621 1 Br fzzz 138 0.425621 2 Br fzzz
58 -0.163684 1 Br fyzz 127 0.163684 2 Br fyzz
Vector 78 Occ=0.000000D+00 E= 8.243655D-01
MO Center= -8.6D-09, 2.1D-10, 2.2D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.426747 1 Br fyyz 136 -1.426747 2 Br fyyz
68 -1.276851 1 Br fyzz 137 1.276851 2 Br fyzz
69 -0.475587 1 Br fzzz 138 0.475587 2 Br fzzz
66 0.425621 1 Br fyyy 135 -0.425621 2 Br fyyy
57 -0.163684 1 Br fyyz 126 0.163684 2 Br fyyz
Vector 79 Occ=0.000000D+00 E= 8.497365D-01
MO Center= -2.4D-08, -1.0D-08, -2.4D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 18.337564 1 Br s 75 18.337564 2 Br s
5 -5.459540 1 Br s 74 -5.459540 2 Br s
38 -4.433917 1 Br dxx 107 -4.433917 2 Br dxx
41 -4.336366 1 Br dyy 43 -4.336366 1 Br dzz
110 -4.336366 2 Br dyy 112 -4.336366 2 Br dzz
Vector 80 Occ=0.000000D+00 E= 8.884407D-01
MO Center= -2.5D-09, -2.9D-09, 6.3D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.511367 1 Br fxxz 131 -2.511367 2 Br fxxz
16 2.419517 1 Br pz 85 2.419517 2 Br pz
13 1.245520 1 Br pz 82 1.245520 2 Br pz
61 1.106136 1 Br fxxy 130 1.106136 2 Br fxxy
15 -1.065680 1 Br py 84 -1.065680 2 Br py
Vector 81 Occ=0.000000D+00 E= 8.884407D-01
MO Center= -5.1D-09, 3.8D-09, 1.7D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -2.511367 1 Br fxxy 130 -2.511367 2 Br fxxy
15 2.419517 1 Br py 84 2.419517 2 Br py
12 1.245520 1 Br py 81 1.245520 2 Br py
62 -1.106136 1 Br fxxz 131 -1.106135 2 Br fxxz
16 1.065680 1 Br pz 85 1.065680 2 Br pz
Vector 82 Occ=0.000000D+00 E= 9.355892D-01
MO Center= -3.4D-08, -4.1D-09, 7.6D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.503267 1 Br pz 85 6.503266 2 Br pz
67 -3.460004 1 Br fyyz 69 -3.460003 1 Br fzzz
136 -3.460004 2 Br fyyz 138 -3.460003 2 Br fzzz
13 3.430417 1 Br pz 82 3.430417 2 Br pz
15 -2.853491 1 Br py 84 -2.853491 2 Br py
Vector 83 Occ=0.000000D+00 E= 9.355892D-01
MO Center= 4.2D-09, 1.4D-08, 5.5D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.503266 1 Br py 84 6.503266 2 Br py
66 -3.460003 1 Br fyyy 68 -3.460004 1 Br fyzz
135 -3.460003 2 Br fyyy 137 -3.460004 2 Br fyzz
12 3.430417 1 Br py 81 3.430417 2 Br py
16 2.853491 1 Br pz 85 2.853491 2 Br pz
Vector 84 Occ=0.000000D+00 E= 9.498988D-01
MO Center= 1.5D-07, -1.8D-09, 1.7D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.658224 1 Br px 83 -6.658224 2 Br px
63 -4.577027 1 Br fxyy 65 -4.577027 1 Br fxzz
132 4.577027 2 Br fxyy 134 4.577027 2 Br fxzz
20 3.980618 1 Br px 89 -3.980618 2 Br px
11 3.518610 1 Br px 80 -3.518610 2 Br px
Vector 85 Occ=0.000000D+00 E= 9.741180D-01
MO Center= -1.9D-07, -4.3D-08, -3.7D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.115791 1 Br s 76 -11.115791 2 Br s
6 6.555723 1 Br s 75 -6.555722 2 Br s
38 -3.892253 1 Br dxx 107 3.892252 2 Br dxx
44 -3.622999 1 Br dxx 113 3.622999 2 Br dxx
47 -3.574205 1 Br dyy 49 -3.574205 1 Br dzz
Vector 86 Occ=0.000000D+00 E= 9.873739D-01
MO Center= 4.4D-08, -1.7D-08, 2.7D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.238234 1 Br pz 85 -7.238234 2 Br pz
22 4.297850 1 Br pz 91 -4.297850 2 Br pz
67 -4.053957 1 Br fyyz 69 -4.053956 1 Br fzzz
136 4.053957 2 Br fyyz 138 4.053956 2 Br fzzz
13 3.812927 1 Br pz 82 -3.812927 2 Br pz
Vector 87 Occ=0.000000D+00 E= 9.873739D-01
MO Center= -1.9D-08, 4.6D-08, 1.2D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.238234 1 Br py 84 -7.238234 2 Br py
21 4.297850 1 Br py 90 -4.297850 2 Br py
66 -4.053956 1 Br fyyy 68 -4.053957 1 Br fyzz
135 4.053956 2 Br fyyy 137 4.053957 2 Br fyzz
12 3.812927 1 Br py 81 -3.812927 2 Br py
Vector 88 Occ=0.000000D+00 E= 9.887060D-01
MO Center= -4.3D-09, 1.1D-08, -6.8D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.888411 1 Br fxyz 133 3.888411 2 Br fxyz
48 0.576478 1 Br dyz 117 -0.576478 2 Br dyz
54 -0.361984 1 Br fxyz 123 -0.361984 2 Br fxyz
36 0.040641 1 Br dyz 105 -0.040641 2 Br dyz
30 -0.025236 1 Br dyz 99 0.025236 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 9.887060D-01
MO Center= -4.1D-09, 2.1D-09, 1.3D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.944205 1 Br fxyy 65 -1.944205 1 Br fxzz
132 1.944205 2 Br fxyy 134 -1.944205 2 Br fxzz
47 0.288239 1 Br dyy 49 -0.288239 1 Br dzz
116 -0.288239 2 Br dyy 118 0.288239 2 Br dzz
53 -0.180992 1 Br fxyy 55 0.180992 1 Br fxzz
Vector 90 Occ=0.000000D+00 E= 1.146299D+00
MO Center= 4.7D-08, -4.6D-10, 4.1D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.805158 1 Br px 83 -3.805157 2 Br px
6 2.278258 1 Br s 75 2.278256 2 Br s
60 -2.239271 1 Br fxxx 129 2.239271 2 Br fxxx
11 1.962226 1 Br px 80 -1.962225 2 Br px
44 -1.461501 1 Br dxx 113 -1.461502 2 Br dxx
Vector 91 Occ=0.000000D+00 E= 1.170520D+00
MO Center= -6.0D-08, -7.4D-10, -3.1D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 18.343634 1 Br px 89 18.343634 2 Br px
6 12.225426 1 Br s 75 -12.225425 2 Br s
44 8.308454 1 Br dxx 113 -8.308454 2 Br dxx
14 5.575338 1 Br px 83 5.575339 2 Br px
63 -5.519235 1 Br fxyy 65 -5.519235 1 Br fxzz
Vector 92 Occ=0.000000D+00 E= 1.234340D+00
MO Center= -3.2D-09, 3.4D-10, -4.9D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -3.510410 1 Br fxxz 131 3.510410 2 Br fxxz
61 3.407332 1 Br fxxy 130 -3.407332 2 Br fxxy
46 -1.606661 1 Br dxz 115 -1.606661 2 Br dxz
45 1.559483 1 Br dxy 114 1.559483 2 Br dxy
16 1.490441 1 Br pz 85 -1.490441 2 Br pz
Vector 93 Occ=0.000000D+00 E= 1.234340D+00
MO Center= -2.2D-09, 7.3D-11, 4.0D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.510410 1 Br fxxy 130 -3.510410 2 Br fxxy
62 3.407332 1 Br fxxz 131 -3.407332 2 Br fxxz
45 1.606661 1 Br dxy 114 1.606661 2 Br dxy
46 1.559483 1 Br dxz 115 1.559483 2 Br dxz
15 -1.490441 1 Br py 84 1.490441 2 Br py
Vector 94 Occ=0.000000D+00 E= 1.479399D+00
MO Center= 4.9D-08, -7.5D-10, 5.3D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.770385 1 Br s 75 -7.770384 2 Br s
38 -6.756046 1 Br dxx 107 6.756046 2 Br dxx
60 -4.579101 1 Br fxxx 129 -4.579102 2 Br fxxx
5 -3.561728 1 Br s 74 3.561728 2 Br s
41 -3.529671 1 Br dyy 43 -3.529671 1 Br dzz
Vector 95 Occ=0.000000D+00 E= 1.571252D+00
MO Center= -4.0D-08, -2.1D-09, -1.2D-10, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 44.165995 1 Br s 75 44.165993 2 Br s
5 -13.288934 1 Br s 74 -13.288934 2 Br s
38 -12.935463 1 Br dxx 107 -12.935462 2 Br dxx
41 -12.833274 1 Br dyy 43 -12.833274 1 Br dzz
110 -12.833273 2 Br dyy 112 -12.833273 2 Br dzz
Vector 96 Occ=0.000000D+00 E= 1.932974D+00
MO Center= 1.4D-08, -1.1D-09, -6.3D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.920454 1 Br dyz 105 1.920454 2 Br dyz
42 -1.800495 1 Br dyz 111 -1.800495 2 Br dyz
48 0.657498 1 Br dyz 117 0.657498 2 Br dyz
30 -0.568232 1 Br dyz 99 -0.568232 2 Br dyz
54 0.163092 1 Br fxyz 123 -0.163092 2 Br fxyz
Vector 97 Occ=0.000000D+00 E= 1.932975D+00
MO Center= 2.3D-08, -1.8D-09, -1.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.960227 1 Br dyy 37 -0.960227 1 Br dzz
104 0.960227 2 Br dyy 106 -0.960227 2 Br dzz
41 -0.900247 1 Br dyy 43 0.900247 1 Br dzz
110 -0.900247 2 Br dyy 112 0.900247 2 Br dzz
47 0.328749 1 Br dyy 49 -0.328749 1 Br dzz
Vector 98 Occ=0.000000D+00 E= 1.959566D+00
MO Center= 1.0D-08, -3.8D-10, -3.5D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.400684 1 Br py 84 1.400684 2 Br py
61 -1.365542 1 Br fxxy 130 -1.365542 2 Br fxxy
16 -1.293951 1 Br pz 85 -1.293951 2 Br pz
62 1.261486 1 Br fxxz 131 1.261486 2 Br fxxz
39 1.232788 1 Br dxy 108 -1.232788 2 Br dxy
Vector 99 Occ=0.000000D+00 E= 1.959566D+00
MO Center= 3.0D-09, -5.1D-09, -5.1D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.400684 1 Br pz 85 1.400684 2 Br pz
62 -1.365542 1 Br fxxz 131 -1.365542 2 Br fxxz
15 1.293951 1 Br py 84 1.293951 2 Br py
61 -1.261486 1 Br fxxy 130 -1.261486 2 Br fxxy
40 1.232788 1 Br dxz 109 -1.232788 2 Br dxz
Vector 100 Occ=0.000000D+00 E= 1.980879D+00
MO Center= 3.5D-08, 2.3D-09, 2.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.894829 1 Br fyzz 127 1.894830 2 Br fyzz
57 -1.478722 1 Br fyyz 126 -1.478722 2 Br fyyz
68 -1.186203 1 Br fyzz 137 -1.186203 2 Br fyzz
67 0.925711 1 Br fyyz 136 0.925711 2 Br fyyz
56 -0.631604 1 Br fyyy 125 -0.631604 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 1.980879D+00
MO Center= 3.5D-08, 2.4D-09, 2.3D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.894829 1 Br fyyz 126 1.894830 2 Br fyyz
58 1.478722 1 Br fyzz 127 1.478722 2 Br fyzz
67 -1.186203 1 Br fyyz 136 -1.186203 2 Br fyyz
68 -0.925711 1 Br fyzz 137 -0.925711 2 Br fyzz
59 -0.631604 1 Br fzzz 128 -0.631604 2 Br fzzz
Vector 102 Occ=0.000000D+00 E= 1.990166D+00
MO Center= 1.5D-08, -1.9D-10, 1.3D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.971929 1 Br fxyz 123 -3.971929 2 Br fxyz
64 -2.493988 1 Br fxyz 133 2.493988 2 Br fxyz
42 0.143038 1 Br dyz 111 0.143038 2 Br dyz
36 -0.101216 1 Br dyz 105 -0.101215 2 Br dyz
30 0.027228 1 Br dyz 99 0.027228 2 Br dyz
Vector 103 Occ=0.000000D+00 E= 1.990166D+00
MO Center= 2.0D-08, 4.0D-10, 5.5D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.985964 1 Br fxyy 55 -1.985964 1 Br fxzz
122 -1.985964 2 Br fxyy 124 1.985964 2 Br fxzz
63 -1.246994 1 Br fxyy 65 1.246994 1 Br fxzz
132 1.246994 2 Br fxyy 134 -1.246994 2 Br fxzz
41 0.071521 1 Br dyy 43 -0.071521 1 Br dzz
Vector 104 Occ=0.000000D+00 E= 1.993677D+00
MO Center= -9.7D-09, -1.7D-09, -4.2D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.987172 1 Br dyz 111 1.987172 2 Br dyz
36 1.948131 1 Br dyz 105 -1.948131 2 Br dyz
48 0.855172 1 Br dyz 117 -0.855172 2 Br dyz
64 -0.698386 1 Br fxyz 133 -0.698385 2 Br fxyz
54 0.601222 1 Br fxyz 123 0.601221 2 Br fxyz
Vector 105 Occ=0.000000D+00 E= 1.993677D+00
MO Center= -2.1D-08, -3.1D-09, -3.3D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.993586 1 Br dyy 43 0.993586 1 Br dzz
110 0.993586 2 Br dyy 112 -0.993586 2 Br dzz
35 0.974065 1 Br dyy 37 -0.974065 1 Br dzz
104 -0.974065 2 Br dyy 106 0.974065 2 Br dzz
47 0.427585 1 Br dyy 49 -0.427585 1 Br dzz
Vector 106 Occ=0.000000D+00 E= 2.011059D+00
MO Center= 1.2D-08, 2.3D-09, 6.9D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.590402 1 Br pz 85 2.590402 2 Br pz
62 -2.081844 1 Br fxxz 131 -2.081844 2 Br fxxz
15 -1.967397 1 Br py 84 -1.967397 2 Br py
61 1.581150 1 Br fxxy 130 1.581150 2 Br fxxy
13 1.479336 1 Br pz 82 1.479336 2 Br pz
Vector 107 Occ=0.000000D+00 E= 2.011059D+00
MO Center= 9.1D-09, -2.3D-10, 8.1D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.590402 1 Br py 84 2.590402 2 Br py
61 -2.081844 1 Br fxxy 130 -2.081844 2 Br fxxy
16 1.967397 1 Br pz 85 1.967397 2 Br pz
62 -1.581150 1 Br fxxz 131 -1.581150 2 Br fxxz
12 1.479336 1 Br py 81 1.479336 2 Br py
Vector 108 Occ=0.000000D+00 E= 2.026520D+00
MO Center= -3.4D-08, 3.8D-09, 4.1D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.126583 1 Br fyzz 127 -2.126583 2 Br fyzz
68 -1.500388 1 Br fyzz 137 1.500388 2 Br fyzz
57 1.269748 1 Br fyyz 126 -1.269748 2 Br fyyz
67 -0.895857 1 Br fyyz 136 0.895857 2 Br fyyz
56 -0.708856 1 Br fyyy 125 0.708856 2 Br fyyy
Vector 109 Occ=0.000000D+00 E= 2.026520D+00
MO Center= -3.5D-08, 3.0D-09, 4.1D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.126583 1 Br fyyz 126 -2.126583 2 Br fyyz
67 -1.500389 1 Br fyyz 136 1.500388 2 Br fyyz
58 -1.269748 1 Br fyzz 127 1.269748 2 Br fyzz
68 0.895857 1 Br fyzz 137 -0.895857 2 Br fyzz
59 -0.708856 1 Br fzzz 128 0.708856 2 Br fzzz
Vector 110 Occ=0.000000D+00 E= 2.040450D+00
MO Center= 4.4D-09, 3.2D-09, 4.8D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.293304 1 Br s 75 6.293300 2 Br s
14 -3.185013 1 Br px 83 3.185013 2 Br px
38 -2.434527 1 Br dxx 107 -2.434525 2 Br dxx
53 2.147228 1 Br fxyy 55 2.147228 1 Br fxzz
122 -2.147227 2 Br fxyy 124 -2.147227 2 Br fxzz
Vector 111 Occ=0.000000D+00 E= 2.060350D+00
MO Center= 4.3D-08, -4.1D-09, 2.8D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.052318 1 Br s 75 -43.052320 2 Br s
7 17.547755 1 Br s 76 -17.547755 2 Br s
38 -15.985950 1 Br dxx 107 15.985951 2 Br dxx
5 -14.728657 1 Br s 74 14.728657 2 Br s
41 -13.077913 1 Br dyy 43 -13.077913 1 Br dzz
Vector 112 Occ=0.000000D+00 E= 2.081474D+00
MO Center= -1.9D-08, -2.3D-09, -2.2D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.213412 1 Br fxyz 123 4.213412 2 Br fxyz
64 -3.680281 1 Br fxyz 133 -3.680281 2 Br fxyz
48 -0.477342 1 Br dyz 117 0.477343 2 Br dyz
36 -0.263702 1 Br dyz 105 0.263702 2 Br dyz
42 0.254981 1 Br dyz 111 -0.254981 2 Br dyz
Vector 113 Occ=0.000000D+00 E= 2.081474D+00
MO Center= -2.1D-08, -1.0D-09, -1.1D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.106705 1 Br fxyy 55 -2.106705 1 Br fxzz
122 2.106705 2 Br fxyy 124 -2.106705 2 Br fxzz
63 -1.840140 1 Br fxyy 65 1.840140 1 Br fxzz
132 -1.840140 2 Br fxyy 134 1.840140 2 Br fxzz
47 -0.238673 1 Br dyy 49 0.238673 1 Br dzz
Vector 114 Occ=0.000000D+00 E= 2.136017D+00
MO Center= -1.5D-08, 2.0D-09, 3.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.711488 1 Br pz 85 -3.711488 2 Br pz
15 -2.627653 1 Br py 84 2.627653 2 Br py
40 2.353542 1 Br dxz 109 2.353542 2 Br dxz
13 2.123486 1 Br pz 82 -2.123485 2 Br pz
52 -1.765992 1 Br fxxz 121 1.765992 2 Br fxxz
Vector 115 Occ=0.000000D+00 E= 2.136017D+00
MO Center= -4.1D-09, 2.6D-09, 2.9D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.711488 1 Br py 84 -3.711488 2 Br py
16 2.627653 1 Br pz 85 -2.627653 2 Br pz
39 2.353542 1 Br dxy 108 2.353542 2 Br dxy
12 2.123485 1 Br py 81 -2.123485 2 Br py
51 -1.765992 1 Br fxxy 120 1.765992 2 Br fxxy
Vector 116 Occ=0.000000D+00 E= 2.207353D+00
MO Center= -7.3D-09, 1.1D-09, 6.4D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.944303 1 Br fxxy 120 -2.944303 2 Br fxxy
15 -2.003465 1 Br py 84 2.003465 2 Br py
45 -1.674977 1 Br dxy 114 -1.674977 2 Br dxy
52 1.630982 1 Br fxxz 121 -1.630982 2 Br fxxz
61 -1.603173 1 Br fxxy 130 1.603173 2 Br fxxy
Vector 117 Occ=0.000000D+00 E= 2.207353D+00
MO Center= -1.5D-08, 2.8D-10, -2.4D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.944303 1 Br fxxz 121 -2.944303 2 Br fxxz
16 -2.003465 1 Br pz 85 2.003465 2 Br pz
46 -1.674977 1 Br dxz 115 -1.674977 2 Br dxz
51 -1.630982 1 Br fxxy 120 1.630982 2 Br fxxy
62 -1.603173 1 Br fxxz 131 1.603173 2 Br fxxz
Vector 118 Occ=0.000000D+00 E= 2.278532D+00
MO Center= -2.3D-08, -5.9D-10, 1.5D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.782804 1 Br pz 85 16.782803 2 Br pz
13 9.613193 1 Br pz 82 9.613192 2 Br pz
15 -7.365680 1 Br py 84 -7.365681 2 Br py
19 -5.592775 1 Br pz 88 -5.592775 2 Br pz
67 -5.396583 1 Br fyyz 69 -5.396582 1 Br fzzz
Vector 119 Occ=0.000000D+00 E= 2.278532D+00
MO Center= 1.5D-09, 2.8D-09, 1.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.782803 1 Br py 84 16.782803 2 Br py
12 9.613192 1 Br py 81 9.613192 2 Br py
16 7.365681 1 Br pz 85 7.365680 2 Br pz
18 -5.592775 1 Br py 87 -5.592775 2 Br py
66 -5.396581 1 Br fyyy 68 -5.396583 1 Br fyzz
Vector 120 Occ=0.000000D+00 E= 2.300762D+00
MO Center= -2.6D-08, 4.7D-09, -4.0D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.249583 1 Br px 83 -7.249583 2 Br px
6 4.218327 1 Br s 11 4.205234 1 Br px
75 4.218325 2 Br s 80 -4.205235 2 Br px
63 -3.611417 1 Br fxyy 65 -3.611417 1 Br fxzz
132 3.611417 2 Br fxyy 134 3.611417 2 Br fxzz
Vector 121 Occ=0.000000D+00 E= 2.322614D+00
MO Center= -1.8D-07, -4.9D-09, 3.6D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.492223 1 Br s 75 -24.492225 2 Br s
20 12.860198 1 Br px 89 12.860197 2 Br px
14 9.682043 1 Br px 83 9.682037 2 Br px
7 7.005081 1 Br s 76 -7.005082 2 Br s
63 -5.565784 1 Br fxyy 65 -5.565784 1 Br fxzz
Vector 122 Occ=0.000000D+00 E= 2.354424D+00
MO Center= 2.6D-07, -4.1D-09, 7.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.668949 1 Br px 83 -17.668951 2 Br px
11 10.095776 1 Br px 80 -10.095777 2 Br px
6 -7.609750 1 Br s 75 -7.609747 2 Br s
60 -5.990371 1 Br fxxx 129 5.990372 2 Br fxxx
17 -5.736102 1 Br px 86 5.736103 2 Br px
Vector 123 Occ=0.000000D+00 E= 2.384703D+00
MO Center= 4.1D-08, 1.5D-09, -6.3D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.921207 1 Br pz 85 -17.921208 2 Br pz
13 10.270701 1 Br pz 82 -10.270701 2 Br pz
62 -6.959698 1 Br fxxz 131 6.959699 2 Br fxxz
19 -6.061043 1 Br pz 88 6.061043 2 Br pz
67 -5.792357 1 Br fyyz 69 -5.792355 1 Br fzzz
Vector 124 Occ=0.000000D+00 E= 2.384703D+00
MO Center= -1.3D-08, 7.6D-09, 2.5D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 17.921208 1 Br py 84 -17.921207 2 Br py
12 10.270701 1 Br py 81 -10.270701 2 Br py
61 -6.959699 1 Br fxxy 130 6.959698 2 Br fxxy
18 -6.061043 1 Br py 87 6.061043 2 Br py
66 -5.792355 1 Br fyyy 68 -5.792358 1 Br fyzz
Vector 125 Occ=0.000000D+00 E= 2.719083D+00
MO Center= -1.0D-08, 6.7D-10, 7.9D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.669336 1 Br s 75 -12.669335 2 Br s
14 12.402594 1 Br px 83 12.402596 2 Br px
11 7.061307 1 Br px 80 7.061307 2 Br px
53 -4.134465 1 Br fxyy 55 -4.134465 1 Br fxzz
122 -4.134465 2 Br fxyy 124 -4.134465 2 Br fxzz
Vector 126 Occ=0.000000D+00 E= 2.809940D+00
MO Center= -3.8D-08, -5.2D-10, 8.3D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.409826 1 Br s 75 -34.409829 2 Br s
14 -14.730922 1 Br px 83 -14.730921 2 Br px
5 -12.092725 1 Br s 74 12.092727 2 Br s
41 -11.296355 1 Br dyy 43 -11.296355 1 Br dzz
110 11.296356 2 Br dyy 112 11.296356 2 Br dzz
Vector 127 Occ=0.000000D+00 E= 4.391967D+00
MO Center= -7.8D-08, -5.3D-08, -5.6D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.664702 1 Br s 74 5.664702 2 Br s
6 -5.012189 1 Br s 75 -5.012189 2 Br s
3 -4.952364 1 Br s 72 -4.952364 2 Br s
4 -3.958950 1 Br s 73 -3.958949 2 Br s
38 2.455953 1 Br dxx 107 2.455954 2 Br dxx
Vector 128 Occ=0.000000D+00 E= 4.403691D+00
MO Center= -7.9D-08, -1.1D-08, 2.5D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.495990 1 Br pz 85 24.495987 2 Br pz
13 13.078228 1 Br pz 82 13.078227 2 Br pz
15 -10.389520 1 Br py 84 -10.389521 2 Br py
52 -9.006837 1 Br fxxz 121 -9.006836 2 Br fxxz
57 -8.867781 1 Br fyyz 59 -8.867781 1 Br fzzz
Vector 129 Occ=0.000000D+00 E= 4.403691D+00
MO Center= -1.0D-08, 6.6D-08, 2.8D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 24.495988 1 Br py 84 24.495989 2 Br py
12 13.078227 1 Br py 81 13.078228 2 Br py
16 10.389522 1 Br pz 85 10.389519 2 Br pz
51 -9.006836 1 Br fxxy 120 -9.006836 2 Br fxxy
56 -8.867781 1 Br fyyy 58 -8.867781 1 Br fyzz
Vector 130 Occ=0.000000D+00 E= 4.467044D+00
MO Center= 1.3D-07, -2.7D-09, 4.1D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.725715 1 Br px 83 -30.725718 2 Br px
11 16.511138 1 Br px 80 -16.511139 2 Br px
50 -10.975753 1 Br fxxx 119 10.975754 2 Br fxxx
53 -10.896474 1 Br fxyy 55 -10.896474 1 Br fxzz
122 10.896475 2 Br fxyy 124 10.896475 2 Br fxzz
Vector 131 Occ=0.000000D+00 E= 4.479431D+00
MO Center= 1.0D-07, 2.1D-09, -7.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.555115 1 Br pz 85 -27.555118 2 Br pz
13 14.764075 1 Br pz 82 -14.764077 2 Br pz
57 -9.914828 1 Br fyyz 59 -9.914829 1 Br fzzz
126 9.914829 2 Br fyyz 128 9.914830 2 Br fzzz
52 -9.757712 1 Br fxxz 121 9.757713 2 Br fxxz
Vector 132 Occ=0.000000D+00 E= 4.479431D+00
MO Center= -1.0D-08, 5.4D-09, 1.7D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 27.555117 1 Br py 84 -27.555116 2 Br py
12 14.764076 1 Br py 81 -14.764076 2 Br py
56 -9.914829 1 Br fyyy 58 -9.914829 1 Br fyzz
125 9.914829 2 Br fyyy 127 9.914829 2 Br fyzz
51 -9.757712 1 Br fxxy 120 9.757712 2 Br fxxy
Vector 133 Occ=0.000000D+00 E= 4.599378D+00
MO Center= -2.0D-07, -6.6D-09, 4.8D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.319264 1 Br px 83 24.319262 2 Br px
11 13.075901 1 Br px 80 13.075900 2 Br px
53 -8.468093 1 Br fxyy 55 -8.468093 1 Br fxzz
122 -8.468093 2 Br fxyy 124 -8.468093 2 Br fxzz
50 -8.404331 1 Br fxxx 119 -8.404330 2 Br fxxx
Vector 134 Occ=0.000000D+00 E= 4.976313D+00
MO Center= 1.4D-07, 6.1D-10, 1.7D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.406052 1 Br px 83 25.406050 2 Br px
6 -17.175712 1 Br s 75 17.175714 2 Br s
11 13.771069 1 Br px 80 13.771068 2 Br px
7 -9.395750 1 Br s 76 9.395750 2 Br s
60 -9.056092 1 Br fxxx 129 -9.056091 2 Br fxxx
Vector 135 Occ=0.000000D+00 E= 9.306927D+00
MO Center= -2.7D-07, 6.2D-11, -3.7D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.626377 1 Br s 73 32.626371 2 Br s
6 29.260213 1 Br s 75 29.260207 2 Br s
3 25.310252 1 Br s 72 25.310248 2 Br s
5 -14.600018 1 Br s 74 -14.600014 2 Br s
38 -12.996390 1 Br dxx 41 -12.971583 1 Br dyy
Vector 136 Occ=0.000000D+00 E= 1.008891D+01
MO Center= 1.8D-07, 6.0D-12, -1.8D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 35.077104 1 Br s 73 -35.077109 2 Br s
3 27.587768 1 Br s 72 -27.587772 2 Br s
6 23.237377 1 Br s 75 -23.237381 2 Br s
38 -14.075477 1 Br dxx 107 14.075479 2 Br dxx
5 -13.852112 1 Br s 74 13.852115 2 Br s
Vector 137 Occ=0.000000D+00 E= 7.827204D+01
MO Center= 3.4D-06, 2.6D-11, 2.5D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 18.798520 1 Br s 72 18.798576 2 Br s
26 -11.294910 1 Br dxx 29 -11.294297 1 Br dyy
31 -11.294297 1 Br dzz 95 -11.294943 2 Br dxx
98 -11.294329 2 Br dyy 100 -11.294329 2 Br dzz
2 10.826629 1 Br s 71 10.826661 2 Br s
Vector 138 Occ=0.000000D+00 E= 7.837160D+01
MO Center= -3.4D-06, 2.2D-11, 2.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 19.142327 1 Br s 72 -19.142272 2 Br s
26 -11.318784 1 Br dxx 29 -11.312667 1 Br dyy
31 -11.312667 1 Br dzz 95 11.318751 2 Br dxx
98 11.312634 2 Br dyy 100 11.312634 2 Br dzz
2 10.932631 1 Br s 71 -10.932600 2 Br s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 765.105740317198 0.000000000000
0.000000000000 0.000000000000 765.105740317198
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000
1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
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 -23.996531 -179.540018 -179.540018 335.083505
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 -27.553051 -13.776526 -13.776526 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -27.553051 -13.776526 -13.776526 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.187900 0.000000 0.000000 -0.010163 0.000000 0.000000
2 Br 2.187900 0.000000 0.000000 0.010163 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 377.90 |
----------------------------------------
| WALL | 0.05 | 378.57 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -5147.80301763 0.0D+00 0.01016 0.01016 0.00000 0.00000 1046.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.31557 0.01016
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1047.9
Time prior to 1st pass: 1047.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253248
Stack Space remaining (MW): 62.26 62258412
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -5147.8032269472 -5.43D+03 1.73D-04 2.09D-04 1147.6
d= 0,ls=0.0,diis 2 -5147.8032538189 -2.69D-05 3.63D-05 2.33D-05 1247.1
d= 0,ls=0.0,diis 3 -5147.8032553168 -1.50D-06 1.51D-05 1.19D-05 1346.7
d= 0,ls=0.0,diis 4 -5147.8032568950 -1.58D-06 1.48D-06 8.46D-08 1446.4
d= 0,ls=0.0,diis 5 -5147.8032568995 -4.51D-09 2.84D-07 4.09D-09 1545.9
Total DFT energy = -5147.803256899504
One electron energy = -7725.562087645580
Coulomb energy = 2477.865738362809
Exchange-Corr. energy = -182.004018645957
Nuclear repulsion energy = 281.897111029223
Numeric. integr. density = 70.000000094967
Total iterative time = 498.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.833304D+02
MO Center= -1.9D-02, -5.4D-15, -5.5D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.713152 1 Br s 70 -0.701754 2 Br s
Vector 2 Occ=2.000000D+00 E=-4.833304D+02
MO Center= 1.9D-02, -5.6D-15, -5.6D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.713142 2 Br s 1 0.701744 1 Br s
Vector 3 Occ=2.000000D+00 E=-6.271458D+01
MO Center= -3.4D-04, -3.5D-12, -3.5D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.691460 1 Br s 71 -0.691256 2 Br s
6 -0.031226 1 Br s 75 0.031220 2 Br s
3 -0.030233 1 Br s 72 0.030223 2 Br s
Vector 4 Occ=2.000000D+00 E=-6.271458D+01
MO Center= 3.4D-04, -3.5D-12, -3.5D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.690612 1 Br s 71 0.690815 2 Br s
3 -0.032231 1 Br s 72 -0.032240 2 Br s
Vector 5 Occ=2.000000D+00 E=-5.649063D+01
MO Center= -1.4D-03, 4.5D-13, 4.6D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707778 1 Br px 77 0.706893 2 Br px
Vector 6 Occ=2.000000D+00 E=-5.649063D+01
MO Center= 1.4D-03, 4.6D-13, 4.6D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.706779 1 Br px 77 -0.707664 2 Br px
Vector 7 Occ=2.000000D+00 E=-5.648545D+01
MO Center= -8.1D-03, 2.8D-12, 3.0D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.516866 1 Br pz 79 -0.513207 2 Br pz
9 0.486324 1 Br py 78 -0.482906 2 Br py
Vector 8 Occ=2.000000D+00 E=-5.648545D+01
MO Center= -8.6D-03, 1.6D-14, -1.7D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.516963 1 Br py 78 -0.513109 2 Br py
10 -0.486441 1 Br pz 79 0.482788 2 Br pz
Vector 9 Occ=2.000000D+00 E=-5.648545D+01
MO Center= 8.1D-03, 2.8D-12, 3.0D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.515979 2 Br pz 10 0.512326 1 Br pz
78 0.487216 2 Br py 9 0.483792 1 Br py
Vector 10 Occ=2.000000D+00 E=-5.648545D+01
MO Center= 8.6D-03, 1.0D-14, -1.7D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.516076 2 Br py 9 0.512227 1 Br py
79 -0.487333 2 Br pz 10 -0.483674 1 Br pz
Vector 11 Occ=2.000000D+00 E=-8.825745D+00
MO Center= -6.1D-05, -4.4D-11, -4.3D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.666944 1 Br s 72 0.666908 2 Br s
5 0.042949 1 Br s 74 0.042947 2 Br s
Vector 12 Occ=2.000000D+00 E=-8.825723D+00
MO Center= 6.1D-05, -4.4D-11, -4.3D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.669001 1 Br s 72 -0.669037 2 Br s
5 0.045723 1 Br s 74 -0.045725 2 Br s
Vector 13 Occ=2.000000D+00 E=-6.639461D+00
MO Center= -1.4D-05, -1.6D-11, -1.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.705609 1 Br px 80 -0.705600 2 Br px
14 0.033772 1 Br px 83 -0.033772 2 Br px
17 0.029094 1 Br px 86 -0.029094 2 Br px
Vector 14 Occ=2.000000D+00 E=-6.639363D+00
MO Center= 1.4D-05, -1.6D-11, -1.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.711274 1 Br px 80 0.711282 2 Br px
14 0.043859 1 Br px 83 0.043859 2 Br px
17 0.025457 1 Br px 86 0.025457 2 Br px
Vector 15 Occ=2.000000D+00 E=-6.622683D+00
MO Center= -2.0D-04, -9.5D-12, -1.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.533143 1 Br py 81 0.533051 2 Br py
13 -0.457186 1 Br pz 82 -0.457109 2 Br pz
Vector 16 Occ=2.000000D+00 E=-6.622683D+00
MO Center= -2.1D-04, 2.0D-11, 2.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.533146 1 Br pz 82 0.533048 2 Br pz
12 0.457190 1 Br py 81 0.457104 2 Br py
Vector 17 Occ=2.000000D+00 E=-6.622677D+00
MO Center= 2.0D-04, -9.5D-12, -1.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.534700 1 Br py 81 -0.534792 2 Br py
13 -0.458722 1 Br pz 82 0.458799 2 Br pz
Vector 18 Occ=2.000000D+00 E=-6.622677D+00
MO Center= 2.1D-04, 2.0D-11, 2.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.534697 1 Br pz 82 -0.534795 2 Br pz
12 0.458718 1 Br py 81 -0.458803 2 Br py
Vector 19 Occ=2.000000D+00 E=-2.725676D+00
MO Center= -7.3D-07, 6.5D-12, 6.4D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.683368 1 Br dxx 95 0.683367 2 Br dxx
29 -0.341787 1 Br dyy 31 -0.341787 1 Br dzz
98 -0.341787 2 Br dyy 100 -0.341787 2 Br dzz
32 0.057606 1 Br dxx 101 0.057606 2 Br dxx
35 -0.030543 1 Br dyy 37 -0.030543 1 Br dzz
Vector 20 Occ=2.000000D+00 E=-2.723730D+00
MO Center= 7.3D-07, 5.7D-12, 5.7D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.684351 1 Br dxx 95 -0.684352 2 Br dxx
29 -0.342244 1 Br dyy 31 -0.342244 1 Br dzz
98 0.342244 2 Br dyy 100 0.342244 2 Br dzz
32 0.056399 1 Br dxx 101 -0.056399 2 Br dxx
35 -0.030937 1 Br dyy 37 -0.030937 1 Br dzz
Vector 21 Occ=2.000000D+00 E=-2.720295D+00
MO Center= -2.4D-06, -3.8D-12, -3.7D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.844946 1 Br dxy 96 -0.844944 2 Br dxy
28 -0.830480 1 Br dxz 97 0.830478 2 Br dxz
33 0.071368 1 Br dxy 102 -0.071368 2 Br dxy
34 -0.070146 1 Br dxz 103 0.070146 2 Br dxz
Vector 22 Occ=2.000000D+00 E=-2.720295D+00
MO Center= -3.1D-06, -4.2D-11, -4.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.844946 1 Br dxz 97 -0.844944 2 Br dxz
27 0.830480 1 Br dxy 96 -0.830478 2 Br dxy
34 0.071368 1 Br dxz 103 -0.071368 2 Br dxz
33 0.070146 1 Br dxy 102 -0.070146 2 Br dxy
Vector 23 Occ=2.000000D+00 E=-2.719731D+00
MO Center= 2.4D-06, 1.7D-13, 6.3D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.845375 1 Br dxy 96 0.845376 2 Br dxy
28 -0.830770 1 Br dxz 97 -0.830772 2 Br dxz
33 0.071419 1 Br dxy 102 0.071419 2 Br dxy
34 -0.070185 1 Br dxz 103 -0.070186 2 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.719731D+00
MO Center= 3.1D-06, -3.5D-11, -3.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.845374 1 Br dxz 97 0.845377 2 Br dxz
27 0.830770 1 Br dxy 96 0.830772 2 Br dxy
34 0.071419 1 Br dxz 103 0.071419 2 Br dxz
33 0.070185 1 Br dxy 102 0.070186 2 Br dxy
Vector 25 Occ=2.000000D+00 E=-2.706480D+00
MO Center= -3.5D-05, -4.3D-11, -4.3D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185592 1 Br dyz 99 1.185555 2 Br dyz
36 0.098404 1 Br dyz 105 0.098401 2 Br dyz
Vector 26 Occ=2.000000D+00 E=-2.706480D+00
MO Center= -3.3D-05, -5.2D-12, -5.4D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592795 1 Br dyy 31 -0.592795 1 Br dzz
98 0.592778 2 Br dyy 100 -0.592778 2 Br dzz
35 0.049202 1 Br dyy 37 -0.049202 1 Br dzz
104 0.049200 2 Br dyy 106 -0.049200 2 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.706436D+00
MO Center= 3.3D-05, -6.5D-13, -8.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592796 1 Br dyy 31 -0.592796 1 Br dzz
98 -0.592813 2 Br dyy 100 0.592813 2 Br dzz
35 0.049240 1 Br dyy 37 -0.049240 1 Br dzz
104 -0.049241 2 Br dyy 106 0.049241 2 Br dzz
Vector 28 Occ=2.000000D+00 E=-2.706436D+00
MO Center= 3.5D-05, -3.6D-11, -3.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185590 1 Br dyz 99 -1.185627 2 Br dyz
36 0.098479 1 Br dyz 105 -0.098482 2 Br dyz
Vector 29 Occ=2.000000D+00 E=-8.764151D-01
MO Center= -7.8D-09, -7.7D-10, -7.6D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.430714 1 Br s 73 0.430714 2 Br s
6 0.258166 1 Br s 75 0.258166 2 Br s
5 0.162098 1 Br s 74 0.162098 2 Br s
14 0.062419 1 Br px 83 -0.062419 2 Br px
17 0.038068 1 Br px 86 -0.038068 2 Br px
Vector 30 Occ=2.000000D+00 E=-7.553977D-01
MO Center= 4.3D-09, -7.2D-10, -7.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.462751 1 Br s 73 -0.462751 2 Br s
6 0.335670 1 Br s 75 -0.335670 2 Br s
5 0.182770 1 Br s 74 -0.182770 2 Br s
7 0.086648 1 Br s 76 -0.086648 2 Br s
38 -0.033076 1 Br dxx 41 -0.033098 1 Br dyy
Vector 31 Occ=2.000000D+00 E=-4.419980D-01
MO Center= -7.8D-10, 6.8D-11, 7.3D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.295361 1 Br px 83 -0.295361 2 Br px
17 0.231518 1 Br px 86 -0.231518 2 Br px
4 -0.113506 1 Br s 73 -0.113506 2 Br s
20 0.108152 1 Br px 89 -0.108152 2 Br px
6 -0.080949 1 Br s 75 -0.080949 2 Br s
Vector 32 Occ=2.000000D+00 E=-3.808752D-01
MO Center= -1.1D-08, -2.0D-10, -1.7D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.231614 1 Br py 84 0.231614 2 Br py
16 -0.216041 1 Br pz 85 -0.216041 2 Br pz
18 0.167265 1 Br py 87 0.167265 2 Br py
19 -0.156019 1 Br pz 88 -0.156019 2 Br pz
21 0.111182 1 Br py 90 0.111182 2 Br py
Vector 33 Occ=2.000000D+00 E=-3.808752D-01
MO Center= -1.5D-08, 1.3D-09, 1.3D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.231614 1 Br pz 85 0.231614 2 Br pz
15 0.216041 1 Br py 84 0.216041 2 Br py
19 0.167265 1 Br pz 88 0.167265 2 Br pz
18 0.156019 1 Br py 87 0.156019 2 Br py
22 0.111182 1 Br pz 91 0.111182 2 Br pz
Vector 34 Occ=2.000000D+00 E=-2.996604D-01
MO Center= 1.8D-08, 1.3D-09, 1.4D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.306966 1 Br py 84 -0.306966 2 Br py
18 0.239210 1 Br py 87 -0.239210 2 Br py
21 0.186905 1 Br py 90 -0.186905 2 Br py
16 0.127676 1 Br pz 85 -0.127676 2 Br pz
19 0.099494 1 Br pz 88 -0.099494 2 Br pz
Vector 35 Occ=2.000000D+00 E=-2.996604D-01
MO Center= 1.2D-08, 2.4D-10, 1.8D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.306966 1 Br pz 85 -0.306966 2 Br pz
19 0.239210 1 Br pz 88 -0.239210 2 Br pz
22 0.186905 1 Br pz 91 -0.186905 2 Br pz
15 -0.127676 1 Br py 84 0.127676 2 Br py
18 -0.099494 1 Br py 87 0.099494 2 Br py
Vector 36 Occ=0.000000D+00 E=-1.348677D-01
MO Center= 4.2D-09, 6.8D-10, 7.7D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.365939 1 Br px 83 0.365939 2 Br px
20 0.272926 1 Br px 89 0.272926 2 Br px
17 0.255712 1 Br px 86 0.255712 2 Br px
6 0.180633 1 Br s 75 -0.180633 2 Br s
7 0.169421 1 Br s 76 -0.169421 2 Br s
Vector 37 Occ=0.000000D+00 E= 1.191546D-02
MO Center= 5.5D-08, -1.9D-08, 2.5D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.870412 1 Br s 76 1.870412 2 Br s
6 0.609119 1 Br s 75 0.609119 2 Br s
44 -0.519498 1 Br dxx 113 -0.519498 2 Br dxx
5 -0.483916 1 Br s 74 -0.483916 2 Br s
47 -0.477550 1 Br dyy 49 -0.477550 1 Br dzz
Vector 38 Occ=0.000000D+00 E= 3.712434D-02
MO Center= 1.2D-09, -7.2D-09, 1.2D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.639146 1 Br s 76 -2.639146 2 Br s
23 1.746520 1 Br px 92 1.746520 2 Br px
14 -0.348370 1 Br px 83 -0.348370 2 Br px
44 0.339043 1 Br dxx 113 -0.339043 2 Br dxx
20 0.273511 1 Br px 89 0.273511 2 Br px
Vector 39 Occ=0.000000D+00 E= 4.930286D-02
MO Center= 5.8D-08, 6.8D-09, 3.3D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.774784 1 Br py 93 0.774784 2 Br py
15 -0.668774 1 Br py 84 -0.668774 2 Br py
21 -0.611983 1 Br py 90 -0.611983 2 Br py
12 -0.310907 1 Br py 81 -0.310907 2 Br py
66 0.303741 1 Br fyyy 68 0.303741 1 Br fyzz
Vector 40 Occ=0.000000D+00 E= 4.930286D-02
MO Center= 5.2D-07, 7.9D-10, -1.6D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.774784 1 Br pz 94 0.774785 2 Br pz
16 -0.668772 1 Br pz 85 -0.668774 2 Br pz
22 -0.611983 1 Br pz 91 -0.611983 2 Br pz
13 -0.310906 1 Br pz 82 -0.310907 2 Br pz
67 0.303740 1 Br fyyz 69 0.303740 1 Br fzzz
Vector 41 Occ=0.000000D+00 E= 5.895315D-02
MO Center= -4.4D-08, 8.0D-09, -4.2D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.201815 1 Br px 92 -1.201815 2 Br px
14 -0.539779 1 Br px 83 0.539779 2 Br px
20 -0.505640 1 Br px 89 0.505640 2 Br px
63 0.277767 1 Br fxyy 65 0.277767 1 Br fxzz
132 -0.277767 2 Br fxyy 134 -0.277767 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 7.603732D-02
MO Center= -5.5D-08, 5.5D-10, 1.2D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.724650 1 Br py 93 -1.724650 2 Br py
21 -0.770893 1 Br py 90 0.770893 2 Br py
15 -0.685266 1 Br py 84 0.685266 2 Br py
61 0.336833 1 Br fxxy 130 -0.336833 2 Br fxxy
66 0.325108 1 Br fyyy 68 0.325108 1 Br fyzz
Vector 43 Occ=0.000000D+00 E= 7.603732D-02
MO Center= -4.9D-07, 3.7D-10, -2.1D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.724650 1 Br pz 94 -1.724650 2 Br pz
22 -0.770892 1 Br pz 91 0.770892 2 Br pz
16 -0.685265 1 Br pz 85 0.685266 2 Br pz
62 0.336832 1 Br fxxz 131 -0.336833 2 Br fxxz
67 0.325108 1 Br fyyz 69 0.325108 1 Br fzzz
Vector 44 Occ=0.000000D+00 E= 1.268806D-01
MO Center= -3.1D-08, 5.1D-09, -1.3D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.827022 1 Br s 76 -11.827022 2 Br s
23 3.318312 1 Br px 92 3.318312 2 Br px
6 -1.448161 1 Br s 75 1.448161 2 Br s
44 -1.417043 1 Br dxx 113 1.417043 2 Br dxx
47 -1.167600 1 Br dyy 49 -1.167600 1 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.339283D-01
MO Center= 1.1D-08, -1.5D-09, -6.1D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.485001 1 Br dyy 49 -0.485001 1 Br dzz
116 0.485001 2 Br dyy 118 -0.485001 2 Br dzz
35 0.074841 1 Br dyy 37 -0.074841 1 Br dzz
104 0.074841 2 Br dyy 106 -0.074841 2 Br dzz
29 -0.063773 1 Br dyy 31 0.063773 1 Br dzz
Vector 46 Occ=0.000000D+00 E= 1.339283D-01
MO Center= 2.4D-08, -8.0D-09, -1.3D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.970002 1 Br dyz 117 0.970002 2 Br dyz
36 0.149683 1 Br dyz 105 0.149683 2 Br dyz
30 -0.127545 1 Br dyz 99 -0.127545 2 Br dyz
42 0.051331 1 Br dyz 111 0.051331 2 Br dyz
64 0.032257 1 Br fxyz 133 -0.032257 2 Br fxyz
Vector 47 Occ=0.000000D+00 E= 1.530090D-01
MO Center= 3.5D-08, 1.6D-08, 1.7D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.680420 1 Br dxy 114 -0.680420 2 Br dxy
46 0.601230 1 Br dxz 115 -0.601230 2 Br dxz
21 -0.259113 1 Br py 90 -0.259113 2 Br py
22 -0.228956 1 Br pz 91 -0.228956 2 Br pz
39 0.139225 1 Br dxy 108 -0.139225 2 Br dxy
Vector 48 Occ=0.000000D+00 E= 1.530090D-01
MO Center= 1.0D-08, 4.2D-09, 1.9D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.680420 1 Br dxz 115 -0.680420 2 Br dxz
45 -0.601230 1 Br dxy 114 0.601230 2 Br dxy
22 -0.259113 1 Br pz 91 -0.259113 2 Br pz
21 0.228956 1 Br py 90 0.228956 2 Br py
40 0.139225 1 Br dxz 109 -0.139225 2 Br dxz
Vector 49 Occ=0.000000D+00 E= 2.193298D-01
MO Center= 9.9D-09, -4.1D-09, 7.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.587866 1 Br s 7 2.598459 1 Br s
75 2.587866 2 Br s 76 2.598459 2 Br s
47 -1.593571 1 Br dyy 49 -1.593571 1 Br dzz
116 -1.593571 2 Br dyy 118 -1.593571 2 Br dzz
23 1.049897 1 Br px 92 -1.049897 2 Br px
Vector 50 Occ=0.000000D+00 E= 2.232644D-01
MO Center= -1.1D-08, 2.0D-09, -3.4D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.731170 1 Br dyy 49 -0.731170 1 Br dzz
116 -0.731170 2 Br dyy 118 0.731170 2 Br dzz
35 0.085574 1 Br dyy 37 -0.085574 1 Br dzz
104 -0.085574 2 Br dyy 106 0.085574 2 Br dzz
29 -0.067215 1 Br dyy 31 0.067215 1 Br dzz
Vector 51 Occ=0.000000D+00 E= 2.232644D-01
MO Center= -2.2D-08, 3.9D-09, 1.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.462340 1 Br dyz 117 -1.462340 2 Br dyz
36 0.171149 1 Br dyz 105 -0.171149 2 Br dyz
30 -0.134430 1 Br dyz 99 0.134430 2 Br dyz
54 -0.028294 1 Br fxyz 123 -0.028294 2 Br fxyz
64 -0.028150 1 Br fxyz 133 -0.028150 2 Br fxyz
Vector 52 Occ=0.000000D+00 E= 2.366478D-01
MO Center= 6.7D-08, -9.6D-09, -4.7D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.727310 1 Br s 75 3.727310 2 Br s
7 2.444902 1 Br s 76 2.444902 2 Br s
44 -1.849525 1 Br dxx 113 -1.849525 2 Br dxx
20 1.303883 1 Br px 89 -1.303883 2 Br px
47 -1.170662 1 Br dyy 49 -1.170662 1 Br dzz
Vector 53 Occ=0.000000D+00 E= 2.658330D-01
MO Center= -5.2D-08, 1.4D-09, 9.2D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.080619 1 Br dxx 113 -4.080619 2 Br dxx
20 3.808328 1 Br px 89 3.808328 2 Br px
6 2.238690 1 Br s 75 -2.238690 2 Br s
23 1.172022 1 Br px 92 1.172022 2 Br px
60 1.022802 1 Br fxxx 129 1.022802 2 Br fxxx
Vector 54 Occ=0.000000D+00 E= 2.918060D-01
MO Center= 2.5D-07, 4.6D-09, -2.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.710876 1 Br dxy 114 1.710876 2 Br dxy
15 -1.306770 1 Br py 24 1.303296 1 Br py
84 1.306771 2 Br py 93 -1.303296 2 Br py
21 -1.217491 1 Br py 90 1.217491 2 Br py
61 0.984500 1 Br fxxy 130 -0.984501 2 Br fxxy
Vector 55 Occ=0.000000D+00 E= 2.918060D-01
MO Center= 6.7D-07, -6.8D-09, 6.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.710876 1 Br dxz 115 1.710876 2 Br dxz
16 -1.306770 1 Br pz 25 1.303296 1 Br pz
85 1.306771 2 Br pz 94 -1.303296 2 Br pz
22 -1.217490 1 Br pz 91 1.217492 2 Br pz
62 0.984500 1 Br fxxz 131 -0.984501 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 2.963562D-01
MO Center= -9.8D-08, 1.3D-08, -2.5D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.637002 1 Br py 90 2.637001 2 Br py
15 2.335823 1 Br py 84 2.335823 2 Br py
61 -1.586534 1 Br fxxy 130 -1.586534 2 Br fxxy
66 -1.559539 1 Br fyyy 68 -1.559539 1 Br fyzz
135 -1.559539 2 Br fyyy 137 -1.559539 2 Br fyzz
Vector 57 Occ=0.000000D+00 E= 2.963562D-01
MO Center= -9.2D-07, -4.4D-09, -1.2D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.637002 1 Br pz 91 2.637001 2 Br pz
16 2.335823 1 Br pz 85 2.335822 2 Br pz
62 -1.586535 1 Br fxxz 131 -1.586534 2 Br fxxz
67 -1.559540 1 Br fyyz 69 -1.559539 1 Br fzzz
136 -1.559539 2 Br fyyz 138 -1.559539 2 Br fzzz
Vector 58 Occ=0.000000D+00 E= 3.460996D-01
MO Center= -1.3D-08, -1.4D-08, -1.9D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.846798 1 Br s 76 -14.846798 2 Br s
23 3.042556 1 Br px 92 3.042556 2 Br px
47 -2.873546 1 Br dyy 49 -2.873546 1 Br dzz
116 2.873546 2 Br dyy 118 2.873546 2 Br dzz
44 -2.269600 1 Br dxx 113 2.269600 2 Br dxx
Vector 59 Occ=0.000000D+00 E= 3.819621D-01
MO Center= 1.8D-08, 2.8D-09, 4.3D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.907107 1 Br pz 91 -3.907107 2 Br pz
46 2.665807 1 Br dxz 115 2.665807 2 Br dxz
16 1.979150 1 Br pz 85 -1.979150 2 Br pz
67 -1.526285 1 Br fyyz 69 -1.526285 1 Br fzzz
136 1.526285 2 Br fyyz 138 1.526285 2 Br fzzz
Vector 60 Occ=0.000000D+00 E= 3.819621D-01
MO Center= 4.5D-09, 8.4D-09, 1.2D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.907106 1 Br py 90 -3.907106 2 Br py
45 2.665807 1 Br dxy 114 2.665807 2 Br dxy
15 1.979150 1 Br py 84 -1.979150 2 Br py
66 -1.526285 1 Br fyyy 68 -1.526285 1 Br fyzz
135 1.526284 2 Br fyyy 137 1.526285 2 Br fyzz
Vector 61 Occ=0.000000D+00 E= 3.877590D-01
MO Center= -1.5D-08, -3.2D-09, -4.2D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.892385 1 Br px 89 -2.892384 2 Br px
14 1.965440 1 Br px 83 -1.965440 2 Br px
6 -1.802706 1 Br s 75 -1.802706 2 Br s
63 -1.734517 1 Br fxyy 65 -1.734517 1 Br fxzz
132 1.734517 2 Br fxyy 134 1.734517 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.074453D-01
MO Center= 2.9D-09, 2.3D-09, -1.5D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.244121 1 Br dxy 108 -1.244121 2 Br dxy
45 -1.231928 1 Br dxy 114 1.231928 2 Br dxy
40 -0.596276 1 Br dxz 109 0.596276 2 Br dxz
46 0.590432 1 Br dxz 115 -0.590432 2 Br dxz
61 0.280894 1 Br fxxy 130 0.280894 2 Br fxxy
Vector 63 Occ=0.000000D+00 E= 5.074454D-01
MO Center= 1.6D-08, 2.7D-09, 6.2D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.244121 1 Br dxz 109 -1.244121 2 Br dxz
46 -1.231928 1 Br dxz 115 1.231928 2 Br dxz
39 0.596276 1 Br dxy 108 -0.596276 2 Br dxy
45 -0.590432 1 Br dxy 114 0.590432 2 Br dxy
62 0.280894 1 Br fxxz 131 0.280894 2 Br fxxz
Vector 64 Occ=0.000000D+00 E= 5.479309D-01
MO Center= 2.0D-08, -5.1D-09, -5.3D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.694273 1 Br px 89 23.694273 2 Br px
6 15.478780 1 Br s 75 -15.478781 2 Br s
44 11.825749 1 Br dxx 113 -11.825749 2 Br dxx
63 -3.044651 1 Br fxyy 65 -3.044651 1 Br fxzz
132 -3.044651 2 Br fxyy 134 -3.044651 2 Br fxzz
Vector 65 Occ=0.000000D+00 E= 5.593353D-01
MO Center= 7.4D-09, 3.7D-09, 2.2D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.506314 1 Br dyz 111 1.506314 2 Br dyz
48 -1.133723 1 Br dyz 117 -1.133723 2 Br dyz
64 0.708911 1 Br fxyz 133 -0.708911 2 Br fxyz
30 -0.221663 1 Br dyz 99 -0.221663 2 Br dyz
36 0.078306 1 Br dyz 105 0.078305 2 Br dyz
Vector 66 Occ=0.000000D+00 E= 5.593355D-01
MO Center= 1.2D-09, 1.4D-09, 1.8D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.753156 1 Br dyy 43 -0.753156 1 Br dzz
110 0.753156 2 Br dyy 112 -0.753157 2 Br dzz
47 -0.566861 1 Br dyy 49 0.566861 1 Br dzz
116 -0.566861 2 Br dyy 118 0.566861 2 Br dzz
63 0.354457 1 Br fxyy 65 -0.354457 1 Br fxzz
Vector 67 Occ=0.000000D+00 E= 5.680635D-01
MO Center= -2.8D-09, 6.1D-10, 6.6D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.463619 1 Br px 83 -1.463620 2 Br px
44 -1.267167 1 Br dxx 113 -1.267166 2 Br dxx
6 1.001329 1 Br s 75 1.001329 2 Br s
38 0.934091 1 Br dxx 107 0.934091 2 Br dxx
11 0.856909 1 Br px 80 -0.856909 2 Br px
Vector 68 Occ=0.000000D+00 E= 6.221992D-01
MO Center= 4.8D-09, 4.0D-09, 3.4D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.666784 1 Br dyz 111 -1.666784 2 Br dyz
48 -1.613248 1 Br dyz 117 1.613248 2 Br dyz
30 -0.250629 1 Br dyz 99 0.250629 2 Br dyz
64 -0.132473 1 Br fxyz 133 -0.132473 2 Br fxyz
36 0.115524 1 Br dyz 105 -0.115524 2 Br dyz
Vector 69 Occ=0.000000D+00 E= 6.221995D-01
MO Center= 4.0D-09, 1.7D-09, 8.4D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.833392 1 Br dyy 43 -0.833392 1 Br dzz
110 -0.833392 2 Br dyy 112 0.833392 2 Br dzz
47 -0.806624 1 Br dyy 49 0.806624 1 Br dzz
116 0.806624 2 Br dyy 118 -0.806624 2 Br dzz
29 -0.125315 1 Br dyy 31 0.125315 1 Br dzz
Vector 70 Occ=0.000000D+00 E= 6.889149D-01
MO Center= 1.2D-08, 1.3D-08, 1.1D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.277742 1 Br dxy 114 2.277742 2 Br dxy
46 1.930913 1 Br dxz 115 1.930913 2 Br dxz
39 -1.195843 1 Br dxy 108 -1.195843 2 Br dxy
40 -1.013753 1 Br dxz 61 1.011999 1 Br fxxy
109 -1.013753 2 Br dxz 130 -1.012000 2 Br fxxy
Vector 71 Occ=0.000000D+00 E= 6.889149D-01
MO Center= -1.5D-11, -6.8D-10, 1.1D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.277742 1 Br dxz 115 2.277742 2 Br dxz
45 -1.930913 1 Br dxy 114 -1.930913 2 Br dxy
40 -1.195843 1 Br dxz 109 -1.195843 2 Br dxz
39 1.013753 1 Br dxy 62 1.012000 1 Br fxxz
108 1.013753 2 Br dxy 131 -1.012000 2 Br fxxz
Vector 72 Occ=0.000000D+00 E= 7.026692D-01
MO Center= -1.6D-08, -1.6D-09, -1.7D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.465435 1 Br fxyz 133 -2.465435 2 Br fxyz
42 -0.517092 1 Br dyz 111 -0.517092 2 Br dyz
54 -0.245345 1 Br fxyz 123 0.245345 2 Br fxyz
48 0.180911 1 Br dyz 117 0.180911 2 Br dyz
30 0.086189 1 Br dyz 99 0.086189 2 Br dyz
Vector 73 Occ=0.000000D+00 E= 7.026693D-01
MO Center= -8.6D-09, 8.1D-11, 4.2D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.232717 1 Br fxyy 65 -1.232717 1 Br fxzz
132 -1.232717 2 Br fxyy 134 1.232717 2 Br fxzz
41 -0.258547 1 Br dyy 43 0.258547 1 Br dzz
110 -0.258547 2 Br dyy 112 0.258547 2 Br dzz
53 -0.122673 1 Br fxyy 55 0.122673 1 Br fxzz
Vector 74 Occ=0.000000D+00 E= 7.235950D-01
MO Center= -7.2D-09, -2.6D-09, -2.8D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.430829 1 Br fyzz 137 1.430829 2 Br fyzz
67 1.043752 1 Br fyyz 136 1.043752 2 Br fyyz
66 -0.476947 1 Br fyyy 135 -0.476947 2 Br fyyy
69 -0.347920 1 Br fzzz 138 -0.347920 2 Br fzzz
58 -0.199487 1 Br fyzz 127 -0.199487 2 Br fyzz
Vector 75 Occ=0.000000D+00 E= 7.235950D-01
MO Center= -7.5D-09, -1.9D-09, -1.5D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.430829 1 Br fyyz 136 1.430829 2 Br fyyz
68 -1.043752 1 Br fyzz 137 -1.043752 2 Br fyzz
69 -0.476947 1 Br fzzz 138 -0.476947 2 Br fzzz
66 0.347920 1 Br fyyy 135 0.347920 2 Br fyyy
57 -0.199487 1 Br fyyz 126 -0.199487 2 Br fyyz
Vector 76 Occ=0.000000D+00 E= 7.266722D-01
MO Center= -7.6D-09, -3.5D-09, -4.3D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.708460 1 Br s 76 -3.708460 2 Br s
14 -3.016433 1 Br px 83 -3.016433 2 Br px
60 2.907257 1 Br fxxx 129 2.907256 2 Br fxxx
6 -2.046678 1 Br s 75 2.046678 2 Br s
11 -1.535529 1 Br px 80 -1.535529 2 Br px
Vector 77 Occ=0.000000D+00 E= 8.254781D-01
MO Center= 7.2D-09, -2.0D-09, -2.2D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.571771 1 Br fyzz 137 -1.571771 2 Br fyzz
67 1.099048 1 Br fyyz 136 -1.099048 2 Br fyyz
66 -0.523930 1 Br fyyy 135 0.523930 2 Br fyyy
69 -0.366353 1 Br fzzz 138 0.366353 2 Br fzzz
58 -0.180230 1 Br fyzz 127 0.180230 2 Br fyzz
Vector 78 Occ=0.000000D+00 E= 8.254781D-01
MO Center= 7.5D-09, -1.5D-09, -1.2D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.571771 1 Br fyyz 136 -1.571771 2 Br fyyz
68 -1.099048 1 Br fyzz 137 1.099048 2 Br fyzz
69 -0.523930 1 Br fzzz 138 0.523930 2 Br fzzz
66 0.366353 1 Br fyyy 135 -0.366353 2 Br fyyy
57 -0.180230 1 Br fyyz 126 0.180230 2 Br fyyz
Vector 79 Occ=0.000000D+00 E= 8.490469D-01
MO Center= -3.0D-08, -2.1D-08, -6.8D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 18.296717 1 Br s 75 18.296717 2 Br s
5 -5.434400 1 Br s 74 -5.434400 2 Br s
38 -4.406903 1 Br dxx 107 -4.406902 2 Br dxx
41 -4.317766 1 Br dyy 43 -4.317766 1 Br dzz
110 -4.317766 2 Br dyy 112 -4.317766 2 Br dzz
Vector 80 Occ=0.000000D+00 E= 8.923057D-01
MO Center= -3.2D-08, 5.2D-09, 1.7D-08, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.666427 1 Br fxxz 131 -2.666427 2 Br fxxz
16 2.621633 1 Br pz 85 2.621633 2 Br pz
13 1.350819 1 Br pz 82 1.350819 2 Br pz
22 0.976163 1 Br pz 91 0.976163 2 Br pz
40 0.888764 1 Br dxz 109 -0.888764 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 8.923057D-01
MO Center= -1.1D-08, 5.0D-09, -1.6D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -2.666427 1 Br fxxy 130 -2.666426 2 Br fxxy
15 2.621632 1 Br py 84 2.621632 2 Br py
12 1.350819 1 Br py 81 1.350819 2 Br py
21 0.976163 1 Br py 90 0.976163 2 Br py
39 0.888764 1 Br dxy 108 -0.888764 2 Br dxy
Vector 82 Occ=0.000000D+00 E= 9.353109D-01
MO Center= -5.7D-07, -6.1D-09, 4.3D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.057154 1 Br pz 85 7.057149 2 Br pz
67 -3.763935 1 Br fyyz 69 -3.763934 1 Br fzzz
136 -3.763933 2 Br fyyz 138 -3.763932 2 Br fzzz
13 3.723165 1 Br pz 82 3.723163 2 Br pz
22 2.863620 1 Br pz 91 2.863618 2 Br pz
Vector 83 Occ=0.000000D+00 E= 9.353109D-01
MO Center= -1.0D-07, 9.5D-09, -2.2D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.057151 1 Br py 84 7.057151 2 Br py
66 -3.763933 1 Br fyyy 68 -3.763934 1 Br fyzz
135 -3.763933 2 Br fyyy 137 -3.763934 2 Br fyzz
12 3.723164 1 Br py 81 3.723164 2 Br py
21 2.863619 1 Br py 90 2.863618 2 Br py
Vector 84 Occ=0.000000D+00 E= 9.490740D-01
MO Center= -1.5D-07, -6.8D-09, -2.6D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.609782 1 Br px 83 -6.609781 2 Br px
63 -4.568372 1 Br fxyy 65 -4.568372 1 Br fxzz
132 4.568371 2 Br fxyy 134 4.568371 2 Br fxzz
20 3.993871 1 Br px 89 -3.993870 2 Br px
11 3.493441 1 Br px 80 -3.493440 2 Br px
Vector 85 Occ=0.000000D+00 E= 9.760550D-01
MO Center= 1.6D-07, -8.3D-08, -1.2D-07, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.225419 1 Br s 76 -11.225419 2 Br s
6 6.480255 1 Br s 75 -6.480255 2 Br s
38 -3.912991 1 Br dxx 107 3.912991 2 Br dxx
44 -3.563020 1 Br dxx 47 -3.561144 1 Br dyy
49 -3.561144 1 Br dzz 113 3.563020 2 Br dxx
Vector 86 Occ=0.000000D+00 E= 9.879989D-01
MO Center= 5.7D-07, -6.3D-09, 1.1D-07, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.339296 1 Br pz 85 -7.339298 2 Br pz
22 4.386983 1 Br pz 91 -4.386984 2 Br pz
67 -4.115582 1 Br fyyz 69 -4.115580 1 Br fzzz
136 4.115583 2 Br fyyz 138 4.115582 2 Br fzzz
13 3.866234 1 Br pz 82 -3.866236 2 Br pz
Vector 87 Occ=0.000000D+00 E= 9.879990D-01
MO Center= 9.7D-08, 7.2D-08, -1.0D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.339296 1 Br py 84 -7.339297 2 Br py
21 4.386984 1 Br py 90 -4.386984 2 Br py
66 -4.115581 1 Br fyyy 68 -4.115582 1 Br fyzz
135 4.115581 2 Br fyyy 137 4.115583 2 Br fyzz
12 3.866235 1 Br py 81 -3.866235 2 Br py
Vector 88 Occ=0.000000D+00 E= 9.918585D-01
MO Center= -1.5D-09, 1.4D-09, 2.5D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.918076 1 Br fxyz 133 3.918076 2 Br fxyz
48 0.581699 1 Br dyz 117 -0.581699 2 Br dyz
54 -0.366192 1 Br fxyz 123 -0.366192 2 Br fxyz
36 0.041315 1 Br dyz 105 -0.041315 2 Br dyz
30 -0.026573 1 Br dyz 99 0.026573 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 9.918585D-01
MO Center= 5.0D-10, -2.0D-10, 4.2D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.959038 1 Br fxyy 65 -1.959038 1 Br fxzz
132 1.959038 2 Br fxyy 134 -1.959038 2 Br fxzz
47 0.290850 1 Br dyy 49 -0.290850 1 Br dzz
116 -0.290850 2 Br dyy 118 0.290850 2 Br dzz
53 -0.183096 1 Br fxyy 55 0.183096 1 Br fxzz
Vector 90 Occ=0.000000D+00 E= 1.153054D+00
MO Center= -1.7D-08, 7.5D-10, 8.5D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.884896 1 Br px 83 -3.884896 2 Br px
60 -2.288739 1 Br fxxx 129 2.288739 2 Br fxxx
6 2.238485 1 Br s 75 2.238485 2 Br s
11 2.006410 1 Br px 80 -2.006410 2 Br px
44 -1.448546 1 Br dxx 113 -1.448546 2 Br dxx
Vector 91 Occ=0.000000D+00 E= 1.173832D+00
MO Center= 3.2D-08, -4.9D-09, -5.7D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 18.707042 1 Br px 89 18.707042 2 Br px
6 12.757934 1 Br s 75 -12.757934 2 Br s
44 8.459416 1 Br dxx 113 -8.459416 2 Br dxx
14 5.578879 1 Br px 83 5.578879 2 Br px
63 -5.529896 1 Br fxyy 65 -5.529896 1 Br fxzz
Vector 92 Occ=0.000000D+00 E= 1.238651D+00
MO Center= 2.1D-09, -1.6D-10, -5.8D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.681735 1 Br fxxy 130 -3.681735 2 Br fxxy
62 -3.319182 1 Br fxxz 131 3.319182 2 Br fxxz
45 1.681920 1 Br dxy 114 1.681920 2 Br dxy
15 -1.544487 1 Br py 84 1.544487 2 Br py
46 -1.516295 1 Br dxz 115 -1.516295 2 Br dxz
Vector 93 Occ=0.000000D+00 E= 1.238651D+00
MO Center= 1.0D-09, -1.0D-09, -1.0D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.681735 1 Br fxxz 131 -3.681735 2 Br fxxz
61 3.319182 1 Br fxxy 130 -3.319182 2 Br fxxy
46 1.681920 1 Br dxz 115 1.681920 2 Br dxz
16 -1.544487 1 Br pz 85 1.544487 2 Br pz
45 1.516295 1 Br dxy 114 1.516295 2 Br dxy
Vector 94 Occ=0.000000D+00 E= 1.482743D+00
MO Center= 3.6D-09, 2.7D-10, -1.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.652438 1 Br s 75 -7.652438 2 Br s
38 -6.893021 1 Br dxx 107 6.893021 2 Br dxx
60 -4.662529 1 Br fxxx 129 -4.662529 2 Br fxxx
5 -3.585638 1 Br s 74 3.585638 2 Br s
41 -3.527589 1 Br dyy 43 -3.527589 1 Br dzz
Vector 95 Occ=0.000000D+00 E= 1.571405D+00
MO Center= -1.0D-09, 4.3D-09, -1.3D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 44.083655 1 Br s 75 44.083655 2 Br s
5 -13.266785 1 Br s 74 -13.266785 2 Br s
38 -12.912537 1 Br dxx 107 -12.912536 2 Br dxx
41 -12.802357 1 Br dyy 43 -12.802357 1 Br dzz
110 -12.802357 2 Br dyy 112 -12.802357 2 Br dzz
Vector 96 Occ=0.000000D+00 E= 1.933081D+00
MO Center= -1.6D-07, 9.9D-11, 5.3D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.920811 1 Br dyz 105 1.920811 2 Br dyz
42 -1.799755 1 Br dyz 111 -1.799755 2 Br dyz
48 0.656570 1 Br dyz 117 0.656570 2 Br dyz
30 -0.568417 1 Br dyz 99 -0.568417 2 Br dyz
54 0.144320 1 Br fxyz 123 -0.144320 2 Br fxyz
Vector 97 Occ=0.000000D+00 E= 1.933081D+00
MO Center= -9.7D-08, -4.1D-09, -2.4D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.960405 1 Br dyy 37 -0.960405 1 Br dzz
104 0.960405 2 Br dyy 106 -0.960405 2 Br dzz
41 -0.899878 1 Br dyy 43 0.899877 1 Br dzz
110 -0.899877 2 Br dyy 112 0.899877 2 Br dzz
47 0.328285 1 Br dyy 49 -0.328285 1 Br dzz
Vector 98 Occ=0.000000D+00 E= 1.960908D+00
MO Center= -8.9D-09, -6.2D-09, -6.1D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.573688 1 Br py 84 1.573688 2 Br py
61 -1.523195 1 Br fxxy 130 -1.523195 2 Br fxxy
16 -1.432795 1 Br pz 85 -1.432795 2 Br pz
62 1.386822 1 Br fxxz 131 1.386822 2 Br fxxz
39 1.190527 1 Br dxy 108 -1.190527 2 Br dxy
Vector 99 Occ=0.000000D+00 E= 1.960908D+00
MO Center= -4.9D-08, -2.7D-08, -2.4D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.573689 1 Br pz 85 1.573689 2 Br pz
62 -1.523195 1 Br fxxz 131 -1.523195 2 Br fxxz
15 1.432795 1 Br py 84 1.432795 2 Br py
61 -1.386822 1 Br fxxy 130 -1.386822 2 Br fxxy
40 1.190527 1 Br dxz 109 -1.190527 2 Br dxz
Vector 100 Occ=0.000000D+00 E= 1.980701D+00
MO Center= -2.6D-08, 6.7D-09, 5.7D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.381247 1 Br fyzz 127 2.381247 2 Br fyzz
68 -1.489427 1 Br fyzz 137 -1.489427 2 Br fyzz
56 -0.793740 1 Br fyyy 125 -0.793740 2 Br fyyy
66 0.496482 1 Br fyyy 135 0.496482 2 Br fyyy
57 0.324465 1 Br fyyz 126 0.324465 2 Br fyyz
Vector 101 Occ=0.000000D+00 E= 1.980701D+00
MO Center= -2.5D-08, 7.7D-09, 4.9D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.381247 1 Br fyyz 126 2.381247 2 Br fyyz
67 -1.489427 1 Br fyyz 136 -1.489427 2 Br fyyz
59 -0.793740 1 Br fzzz 128 -0.793740 2 Br fzzz
69 0.496482 1 Br fzzz 138 0.496482 2 Br fzzz
58 -0.324465 1 Br fyzz 127 -0.324465 2 Br fyzz
Vector 102 Occ=0.000000D+00 E= 1.989163D+00
MO Center= -2.9D-08, -4.4D-09, -4.3D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.975508 1 Br fxyz 123 -3.975508 2 Br fxyz
64 -2.501550 1 Br fxyz 133 2.501550 2 Br fxyz
42 0.135230 1 Br dyz 111 0.135229 2 Br dyz
36 -0.091609 1 Br dyz 105 -0.091608 2 Br dyz
Vector 103 Occ=0.000000D+00 E= 1.989163D+00
MO Center= -1.6D-08, -1.3D-09, -1.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.987754 1 Br fxyy 55 -1.987754 1 Br fxzz
122 -1.987754 2 Br fxyy 124 1.987754 2 Br fxzz
63 -1.250775 1 Br fxyy 65 1.250775 1 Br fxzz
132 1.250775 2 Br fxyy 134 -1.250775 2 Br fxzz
41 0.067617 1 Br dyy 43 -0.067618 1 Br dzz
Vector 104 Occ=0.000000D+00 E= 1.994142D+00
MO Center= 1.6D-07, -9.3D-09, -6.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.990953 1 Br dyz 111 1.990953 2 Br dyz
36 1.948366 1 Br dyz 105 -1.948366 2 Br dyz
48 0.854922 1 Br dyz 117 -0.854922 2 Br dyz
64 -0.718000 1 Br fxyz 133 -0.717999 2 Br fxyz
54 0.609482 1 Br fxyz 123 0.609479 2 Br fxyz
Vector 105 Occ=0.000000D+00 E= 1.994142D+00
MO Center= 9.7D-08, -1.0D-08, -7.3D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.995476 1 Br dyy 43 0.995476 1 Br dzz
110 0.995476 2 Br dyy 112 -0.995476 2 Br dzz
35 0.974183 1 Br dyy 37 -0.974183 1 Br dzz
104 -0.974183 2 Br dyy 106 0.974183 2 Br dzz
47 0.427460 1 Br dyy 49 -0.427460 1 Br dzz
Vector 106 Occ=0.000000D+00 E= 2.005086D+00
MO Center= 4.4D-10, 7.1D-09, 5.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.406323 1 Br pz 85 2.406323 2 Br pz
15 -1.988845 1 Br py 84 -1.988844 2 Br py
62 -1.907156 1 Br fxxz 131 -1.907156 2 Br fxxz
61 1.576279 1 Br fxxy 130 1.576279 2 Br fxxy
13 1.374495 1 Br pz 82 1.374495 2 Br pz
Vector 107 Occ=0.000000D+00 E= 2.005086D+00
MO Center= -1.4D-08, 1.2D-08, 1.4D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.406323 1 Br py 84 2.406323 2 Br py
16 1.988845 1 Br pz 85 1.988844 2 Br pz
61 -1.907156 1 Br fxxy 130 -1.907156 2 Br fxxy
62 -1.576279 1 Br fxxz 131 -1.576279 2 Br fxxz
12 1.374495 1 Br py 81 1.374495 2 Br py
Vector 108 Occ=0.000000D+00 E= 2.026829D+00
MO Center= 2.6D-08, 1.2D-08, 1.2D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.432404 1 Br fyzz 127 -2.432404 2 Br fyzz
68 -1.718637 1 Br fyzz 137 1.718638 2 Br fyzz
56 -0.810796 1 Br fyyy 125 0.810796 2 Br fyyy
66 0.572886 1 Br fyyy 135 -0.572886 2 Br fyyy
57 0.470856 1 Br fyyz 126 -0.470856 2 Br fyyz
Vector 109 Occ=0.000000D+00 E= 2.026829D+00
MO Center= 2.5D-08, 1.3D-08, 9.8D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.432404 1 Br fyyz 126 -2.432404 2 Br fyyz
67 -1.718638 1 Br fyyz 136 1.718638 2 Br fyyz
59 -0.810796 1 Br fzzz 128 0.810796 2 Br fzzz
69 0.572886 1 Br fzzz 138 -0.572886 2 Br fzzz
58 -0.470856 1 Br fyzz 127 0.470856 2 Br fyzz
Vector 110 Occ=0.000000D+00 E= 2.044618D+00
MO Center= 2.1D-09, 1.5D-08, 1.1D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.879267 1 Br s 75 6.879266 2 Br s
14 -2.714179 1 Br px 83 2.714180 2 Br px
38 -2.569813 1 Br dxx 107 -2.569812 2 Br dxx
5 -2.300898 1 Br s 74 -2.300898 2 Br s
41 -2.158010 1 Br dyy 43 -2.158010 1 Br dzz
Vector 111 Occ=0.000000D+00 E= 2.068505D+00
MO Center= -2.2D-08, 1.7D-09, -1.4D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.273608 1 Br s 75 -43.273608 2 Br s
7 17.822437 1 Br s 76 -17.822437 2 Br s
38 -16.139826 1 Br dxx 107 16.139826 2 Br dxx
5 -14.822634 1 Br s 74 14.822634 2 Br s
41 -13.151659 1 Br dyy 43 -13.151659 1 Br dzz
Vector 112 Occ=0.000000D+00 E= 2.083222D+00
MO Center= 2.9D-08, -1.3D-08, -1.3D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.214832 1 Br fxyz 123 4.214832 2 Br fxyz
64 -3.692716 1 Br fxyz 133 -3.692716 2 Br fxyz
48 -0.484438 1 Br dyz 117 0.484438 2 Br dyz
36 -0.266531 1 Br dyz 105 0.266531 2 Br dyz
42 0.254344 1 Br dyz 111 -0.254344 2 Br dyz
Vector 113 Occ=0.000000D+00 E= 2.083222D+00
MO Center= 1.9D-08, -4.0D-09, -4.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.107415 1 Br fxyy 55 -2.107415 1 Br fxzz
122 2.107415 2 Br fxyy 124 -2.107415 2 Br fxzz
63 -1.846357 1 Br fxyy 65 1.846357 1 Br fxzz
132 -1.846357 2 Br fxyy 134 1.846357 2 Br fxzz
47 -0.242220 1 Br dyy 49 0.242221 1 Br dzz
Vector 114 Occ=0.000000D+00 E= 2.137415D+00
MO Center= -3.3D-10, 5.2D-09, 5.2D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.964466 1 Br pz 85 -3.964465 2 Br pz
15 -2.521589 1 Br py 84 2.521589 2 Br py
40 2.470046 1 Br dxz 109 2.470046 2 Br dxz
13 2.268114 1 Br pz 82 -2.268113 2 Br pz
52 -1.839795 1 Br fxxz 121 1.839794 2 Br fxxz
Vector 115 Occ=0.000000D+00 E= 2.137415D+00
MO Center= 5.1D-08, 1.1D-08, 1.5D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.964465 1 Br py 84 -3.964465 2 Br py
16 2.521590 1 Br pz 85 -2.521589 2 Br pz
39 2.470046 1 Br dxy 108 2.470046 2 Br dxy
12 2.268113 1 Br py 81 -2.268113 2 Br py
51 -1.839795 1 Br fxxy 120 1.839794 2 Br fxxy
Vector 116 Occ=0.000000D+00 E= 2.213124D+00
MO Center= -3.1D-08, -1.2D-10, 2.3D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.800524 1 Br fxxy 120 -2.800524 2 Br fxxy
15 -2.069863 1 Br py 84 2.069863 2 Br py
52 -1.989410 1 Br fxxz 121 1.989409 2 Br fxxz
45 -1.574728 1 Br dxy 114 -1.574728 2 Br dxy
16 1.470370 1 Br pz 85 -1.470368 2 Br pz
Vector 117 Occ=0.000000D+00 E= 2.213124D+00
MO Center= -4.4D-08, 3.0D-09, 4.5D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.800525 1 Br fxxz 121 -2.800524 2 Br fxxz
16 -2.069865 1 Br pz 85 2.069862 2 Br pz
51 1.989409 1 Br fxxy 120 -1.989409 2 Br fxxy
46 -1.574728 1 Br dxz 115 -1.574728 2 Br dxz
15 -1.470369 1 Br py 84 1.470369 2 Br py
Vector 118 Occ=0.000000D+00 E= 2.278526D+00
MO Center= -5.6D-07, -1.5D-10, 1.5D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.308745 1 Br pz 85 18.308734 2 Br pz
13 10.487389 1 Br pz 82 10.487383 2 Br pz
19 -6.101193 1 Br pz 88 -6.101189 2 Br pz
67 -5.888872 1 Br fyyz 69 -5.888870 1 Br fzzz
136 -5.888869 2 Br fyyz 138 -5.888867 2 Br fzzz
Vector 119 Occ=0.000000D+00 E= 2.278526D+00
MO Center= -8.6D-08, -1.6D-09, -3.3D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.308740 1 Br py 84 18.308738 2 Br py
12 10.487386 1 Br py 81 10.487386 2 Br py
18 -6.101191 1 Br py 87 -6.101191 2 Br py
66 -5.888869 1 Br fyyy 68 -5.888871 1 Br fyzz
135 -5.888868 2 Br fyyy 137 -5.888870 2 Br fyzz
Vector 120 Occ=0.000000D+00 E= 2.302409D+00
MO Center= -4.8D-08, 2.5D-09, 1.2D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.974192 1 Br px 83 -7.974191 2 Br px
11 4.619019 1 Br px 80 -4.619019 2 Br px
6 4.211324 1 Br s 75 4.211322 2 Br s
63 -3.748915 1 Br fxyy 65 -3.748915 1 Br fxzz
132 3.748914 2 Br fxyy 134 3.748914 2 Br fxzz
Vector 121 Occ=0.000000D+00 E= 2.326509D+00
MO Center= -3.7D-08, 4.4D-09, -3.7D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.450609 1 Br s 75 -24.450611 2 Br s
20 13.125747 1 Br px 89 13.125747 2 Br px
14 9.696873 1 Br px 83 9.696870 2 Br px
7 6.905683 1 Br s 76 -6.905683 2 Br s
11 5.538424 1 Br px 63 -5.557659 1 Br fxyy
Vector 122 Occ=0.000000D+00 E= 2.359215D+00
MO Center= 9.5D-08, -1.6D-09, 3.0D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.480841 1 Br px 83 -17.480842 2 Br px
11 9.988471 1 Br px 80 -9.988472 2 Br px
6 -8.073451 1 Br s 75 -8.073445 2 Br s
60 -5.969370 1 Br fxxx 129 5.969370 2 Br fxxx
17 -5.666196 1 Br px 86 5.666196 2 Br px
Vector 123 Occ=0.000000D+00 E= 2.387196D+00
MO Center= 6.5D-07, 4.0D-10, 1.4D-08, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.596501 1 Br pz 85 -18.596510 2 Br pz
13 10.657922 1 Br pz 82 -10.657928 2 Br pz
62 -7.294930 1 Br fxxz 131 7.294933 2 Br fxxz
19 -6.292488 1 Br pz 88 6.292491 2 Br pz
67 -6.005705 1 Br fyyz 69 -6.005703 1 Br fzzz
Vector 124 Occ=0.000000D+00 E= 2.387196D+00
MO Center= 1.0D-07, -2.1D-09, 1.1D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.596505 1 Br py 84 -18.596506 2 Br py
12 10.657925 1 Br py 81 -10.657925 2 Br py
61 -7.294931 1 Br fxxy 130 7.294931 2 Br fxxy
18 -6.292489 1 Br py 87 6.292490 2 Br py
66 -6.005704 1 Br fyyy 68 -6.005706 1 Br fyzz
Vector 125 Occ=0.000000D+00 E= 2.729194D+00
MO Center= 3.1D-09, 8.3D-10, 1.2D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.904120 1 Br s 75 -15.904120 2 Br s
14 11.205002 1 Br px 83 11.205002 2 Br px
11 6.370202 1 Br px 80 6.370202 2 Br px
41 -4.507442 1 Br dyy 43 -4.507442 1 Br dzz
110 4.507442 2 Br dyy 112 4.507442 2 Br dzz
Vector 126 Occ=0.000000D+00 E= 2.812528D+00
MO Center= 9.5D-09, 1.3D-10, 5.3D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 33.053498 1 Br s 75 -33.053498 2 Br s
14 -15.818931 1 Br px 83 -15.818931 2 Br px
5 -11.801089 1 Br s 74 11.801089 2 Br s
41 -10.967435 1 Br dyy 43 -10.967435 1 Br dzz
110 10.967435 2 Br dyy 112 10.967435 2 Br dzz
Vector 127 Occ=0.000000D+00 E= 4.389378D+00
MO Center= -1.6D-08, -1.4D-07, -1.7D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.694297 1 Br s 74 5.694297 2 Br s
6 -5.258631 1 Br s 75 -5.258632 2 Br s
14 5.067590 1 Br px 83 -5.067590 2 Br px
3 -4.916273 1 Br s 72 -4.916273 2 Br s
4 -3.947293 1 Br s 73 -3.947293 2 Br s
Vector 128 Occ=0.000000D+00 E= 4.403463D+00
MO Center= -1.5D-06, -2.9D-09, 1.8D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.611058 1 Br pz 85 26.611022 2 Br pz
13 14.207658 1 Br pz 82 14.207638 2 Br pz
52 -9.785926 1 Br fxxz 121 -9.785913 2 Br fxxz
57 -9.633064 1 Br fyyz 59 -9.633064 1 Br fzzz
126 -9.633051 2 Br fyyz 128 -9.633051 2 Br fzzz
Vector 129 Occ=0.000000D+00 E= 4.403463D+00
MO Center= -2.3D-07, 1.4D-07, 2.5D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.611043 1 Br py 84 26.611038 2 Br py
12 14.207650 1 Br py 81 14.207647 2 Br py
51 -9.785920 1 Br fxxy 120 -9.785918 2 Br fxxy
56 -9.633059 1 Br fyyy 58 -9.633058 1 Br fyzz
125 -9.633057 2 Br fyyy 127 -9.633056 2 Br fyzz
Vector 130 Occ=0.000000D+00 E= 4.456688D+00
MO Center= -4.8D-08, 1.8D-09, -1.6D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.373653 1 Br px 83 -30.373652 2 Br px
11 16.324779 1 Br px 80 -16.324779 2 Br px
50 -10.806118 1 Br fxxx 53 -10.770722 1 Br fxyy
55 -10.770722 1 Br fxzz 119 10.806118 2 Br fxxx
122 10.770722 2 Br fxyy 124 10.770722 2 Br fxzz
Vector 131 Occ=0.000000D+00 E= 4.480285D+00
MO Center= 1.5D-06, 1.6D-10, 4.2D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.769506 1 Br pz 85 -28.769541 2 Br pz
13 15.415007 1 Br pz 82 -15.415026 2 Br pz
57 -10.351736 1 Br fyyz 59 -10.351736 1 Br fzzz
126 10.351749 2 Br fyyz 128 10.351749 2 Br fzzz
52 -10.184192 1 Br fxxz 121 10.184205 2 Br fxxz
Vector 132 Occ=0.000000D+00 E= 4.480285D+00
MO Center= 2.3D-07, -6.8D-09, 8.4D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 28.769521 1 Br py 84 -28.769526 2 Br py
12 15.415015 1 Br py 81 -15.415018 2 Br py
56 -10.351742 1 Br fyyy 58 -10.351742 1 Br fyzz
125 10.351744 2 Br fyyy 127 10.351743 2 Br fyzz
51 -10.184198 1 Br fxxy 120 10.184200 2 Br fxxy
Vector 133 Occ=0.000000D+00 E= 4.614633D+00
MO Center= 2.9D-08, 4.8D-09, 1.5D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.978135 1 Br px 83 23.978136 2 Br px
11 12.892651 1 Br px 80 12.892652 2 Br px
53 -8.313335 1 Br fxyy 55 -8.313335 1 Br fxzz
122 -8.313336 2 Br fxyy 124 -8.313336 2 Br fxzz
50 -8.261666 1 Br fxxx 119 -8.261667 2 Br fxxx
Vector 134 Occ=0.000000D+00 E= 4.978217D+00
MO Center= 4.4D-08, 1.1D-09, 8.1D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.006550 1 Br px 83 26.006551 2 Br px
6 -16.954713 1 Br s 75 16.954713 2 Br s
11 14.095555 1 Br px 80 14.095555 2 Br px
7 -9.436002 1 Br s 76 9.436002 2 Br s
53 -9.212475 1 Br fxyy 55 -9.212475 1 Br fxzz
Vector 135 Occ=0.000000D+00 E= 9.316589D+00
MO Center= -3.1D-08, 8.0D-10, -3.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.652334 1 Br s 73 32.652333 2 Br s
6 29.196120 1 Br s 75 29.196120 2 Br s
3 25.330189 1 Br s 72 25.330188 2 Br s
5 -14.578613 1 Br s 74 -14.578612 2 Br s
38 -12.981286 1 Br dxx 41 -12.955771 1 Br dyy
Vector 136 Occ=0.000000D+00 E= 1.008715D+01
MO Center= 3.3D-08, 6.2D-10, -9.5D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 35.070002 1 Br s 73 -35.070003 2 Br s
3 27.583605 1 Br s 72 -27.583605 2 Br s
6 23.240165 1 Br s 75 -23.240166 2 Br s
38 -14.134322 1 Br dxx 107 14.134322 2 Br dxx
5 -13.865612 1 Br s 74 13.865613 2 Br s
Vector 137 Occ=0.000000D+00 E= 7.827308D+01
MO Center= -2.7D-08, 1.8D-10, 1.8D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 18.799489 1 Br s 72 18.799488 2 Br s
26 -11.295049 1 Br dxx 29 -11.294389 1 Br dyy
31 -11.294389 1 Br dzz 95 -11.295048 2 Br dxx
98 -11.294388 2 Br dyy 100 -11.294388 2 Br dzz
2 10.826990 1 Br s 71 10.826990 2 Br s
Vector 138 Occ=0.000000D+00 E= 7.837198D+01
MO Center= 2.7D-08, 1.6D-10, 1.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 19.143860 1 Br s 72 -19.143861 2 Br s
26 -11.318825 1 Br dxx 29 -11.312721 1 Br dyy
31 -11.312721 1 Br dzz 95 11.318825 2 Br dxx
98 11.312721 2 Br dyy 100 11.312721 2 Br dzz
2 10.933057 1 Br s 71 -10.933058 2 Br s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 754.566268430511 0.000000000000
0.000000000000 0.000000000000 754.566268430511
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -24.038663 -177.253166 -177.253166 330.467668
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 -27.535946 -13.767973 -13.767973 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -27.535946 -13.767973 -13.767973 0.000000
Line search:
step= 1.00 grad=-3.1D-04 hess= 6.8D-05 energy= -5147.803257 mode=downhill
new step= 2.26 predicted energy= -5147.803364
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Br 35.0000 -1.13972558 0.00000000 0.00000000
2 Br 35.0000 1.13972558 0.00000000 0.00000000
Atomic Mass
-----------
Br 79.916500
Effective nuclear repulsion energy (a.u.) 284.3851816434
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1547.8
Time prior to 1st pass: 1547.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253248
Stack Space remaining (MW): 62.26 62258412
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -5147.8033041214 -5.43D+03 2.22D-04 3.51D-04 1647.8
d= 0,ls=0.0,diis 2 -5147.8033487757 -4.47D-05 4.74D-05 4.00D-05 1747.9
d= 0,ls=0.0,diis 3 -5147.8033513831 -2.61D-06 1.96D-05 1.99D-05 1848.0
d= 0,ls=0.0,diis 4 -5147.8033540078 -2.62D-06 1.99D-06 1.55D-07 1948.0
d= 0,ls=0.0,diis 5 -5147.8033540162 -8.41D-09 3.76D-07 7.07D-09 2048.0
Total DFT energy = -5147.803354016249
One electron energy = -7730.546103592752
Coulomb energy = 2480.368052961822
Exchange-Corr. energy = -182.010485028760
Nuclear repulsion energy = 284.385181643441
Numeric. integr. density = 70.000000134038
Total iterative time = 500.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.833299D+02
MO Center= 2.8D-03, 1.4D-16, 1.2D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.706613 1 Br s 70 -0.708337 2 Br s
Vector 2 Occ=2.000000D+00 E=-4.833299D+02
MO Center= -2.8D-03, 1.4D-16, 1.2D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.708328 1 Br s 70 0.706604 2 Br s
Vector 3 Occ=2.000000D+00 E=-6.271415D+01
MO Center= 1.2D-04, 5.6D-15, 2.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.691323 1 Br s 71 -0.691397 2 Br s
6 -0.031273 1 Br s 75 0.031275 2 Br s
3 -0.030215 1 Br s 72 0.030219 2 Br s
Vector 4 Occ=2.000000D+00 E=-6.271414D+01
MO Center= -1.2D-04, 5.0D-15, 2.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.690747 1 Br s 71 0.690672 2 Br s
3 -0.032254 1 Br s 72 -0.032250 2 Br s
Vector 5 Occ=2.000000D+00 E=-5.649016D+01
MO Center= 4.4D-04, -3.5D-15, -2.7D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707204 1 Br px 77 0.707477 2 Br px
Vector 6 Occ=2.000000D+00 E=-5.649016D+01
MO Center= -4.4D-04, -4.3D-15, -3.5D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707364 1 Br px 77 -0.707090 2 Br px
Vector 7 Occ=2.000000D+00 E=-5.648502D+01
MO Center= 2.4D-03, -7.9D-16, -1.7D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.706303 1 Br pz 79 -0.707809 2 Br pz
Vector 8 Occ=2.000000D+00 E=-5.648502D+01
MO Center= 2.5D-03, -9.9D-15, 6.5D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.706293 1 Br py 78 -0.707820 2 Br py
Vector 9 Occ=2.000000D+00 E=-5.648502D+01
MO Center= -2.4D-03, -1.2D-15, -1.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.707882 1 Br pz 79 0.706376 2 Br pz
Vector 10 Occ=2.000000D+00 E=-5.648502D+01
MO Center= -2.5D-03, -8.1D-15, 8.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.707893 1 Br py 78 0.706365 2 Br py
Vector 11 Occ=2.000000D+00 E=-8.825429D+00
MO Center= 2.8D-05, -2.4D-12, 6.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.666906 1 Br s 72 0.666923 2 Br s
5 0.043001 1 Br s 74 0.043002 2 Br s
Vector 12 Occ=2.000000D+00 E=-8.825405D+00
MO Center= -2.8D-05, -2.4D-12, 6.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.669040 1 Br s 72 -0.669024 2 Br s
5 0.045724 1 Br s 74 -0.045723 2 Br s
Vector 13 Occ=2.000000D+00 E=-6.639108D+00
MO Center= 6.1D-06, -6.8D-13, 1.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.705833 1 Br px 80 -0.705836 2 Br px
14 0.034205 1 Br px 83 -0.034206 2 Br px
17 0.028991 1 Br px 86 -0.028991 2 Br px
Vector 14 Occ=2.000000D+00 E=-6.638996D+00
MO Center= -6.1D-06, -6.8D-13, 1.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.711442 1 Br px 80 0.711439 2 Br px
14 0.044150 1 Br px 83 0.044149 2 Br px
17 0.025401 1 Br px 86 0.025401 2 Br px
Vector 15 Occ=2.000000D+00 E=-6.622397D+00
MO Center= 8.5D-05, 1.1D-12, 2.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.701989 1 Br py 81 0.702041 2 Br py
18 0.029430 1 Br py 87 0.029432 2 Br py
15 0.026306 1 Br py 84 0.026309 2 Br py
Vector 16 Occ=2.000000D+00 E=-6.622397D+00
MO Center= 8.8D-05, -6.6D-13, -3.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.701988 1 Br pz 82 0.702042 2 Br pz
19 0.029430 1 Br pz 88 0.029432 2 Br pz
16 0.026306 1 Br pz 85 0.026309 2 Br pz
Vector 17 Occ=2.000000D+00 E=-6.622389D+00
MO Center= -8.5D-05, 1.1D-12, 2.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.704349 1 Br py 81 -0.704296 2 Br py
15 0.030553 1 Br py 84 -0.030551 2 Br py
18 0.028134 1 Br py 87 -0.028132 2 Br py
Vector 18 Occ=2.000000D+00 E=-6.622389D+00
MO Center= -8.8D-05, -6.7D-13, -3.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.704349 1 Br pz 82 -0.704295 2 Br pz
16 0.030553 1 Br pz 85 -0.030551 2 Br pz
19 0.028134 1 Br pz 88 -0.028132 2 Br pz
Vector 19 Occ=2.000000D+00 E=-2.725448D+00
MO Center= 3.1D-07, 1.5D-13, -1.9D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.683298 1 Br dxx 95 0.683299 2 Br dxx
29 -0.341763 1 Br dyy 31 -0.341763 1 Br dzz
98 -0.341764 2 Br dyy 100 -0.341764 2 Br dzz
32 0.057650 1 Br dxx 101 0.057650 2 Br dxx
35 -0.030612 1 Br dyy 37 -0.030612 1 Br dzz
Vector 20 Occ=2.000000D+00 E=-2.723319D+00
MO Center= -3.1D-07, 1.8D-13, -5.9D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.684366 1 Br dxx 95 -0.684366 2 Br dxx
29 -0.342248 1 Br dyy 31 -0.342248 1 Br dzz
98 0.342248 2 Br dyy 100 0.342248 2 Br dzz
32 0.056455 1 Br dxx 101 -0.056454 2 Br dxx
35 -0.030915 1 Br dyy 37 -0.030915 1 Br dzz
Vector 21 Occ=2.000000D+00 E=-2.719999D+00
MO Center= 1.1D-06, 4.4D-13, 2.3D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.184392 1 Br dxy 96 -1.184393 2 Br dxy
33 0.100112 1 Br dxy 102 -0.100112 2 Br dxy
28 0.026984 1 Br dxz 97 -0.026984 2 Br dxz
Vector 22 Occ=2.000000D+00 E=-2.719999D+00
MO Center= 1.1D-06, -5.7D-14, -1.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.184392 1 Br dxz 97 -1.184393 2 Br dxz
34 0.100112 1 Br dxz 103 -0.100112 2 Br dxz
27 -0.026984 1 Br dxy 96 0.026984 2 Br dxy
Vector 23 Occ=2.000000D+00 E=-2.719379D+00
MO Center= -1.1D-06, 4.2D-13, 1.6D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.184922 1 Br dxy 96 1.184921 2 Br dxy
33 0.100142 1 Br dxy 102 0.100142 2 Br dxy
28 0.028324 1 Br dxz 97 0.028324 2 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.719379D+00
MO Center= -1.1D-06, -5.5D-14, -1.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.184922 1 Br dxz 97 1.184921 2 Br dxz
34 0.100142 1 Br dxz 103 0.100142 2 Br dxz
27 -0.028324 1 Br dxy 96 -0.028324 2 Br dxy
Vector 25 Occ=2.000000D+00 E=-2.706214D+00
MO Center= 1.3D-05, 4.7D-13, -1.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185552 1 Br dyz 99 1.185566 2 Br dyz
36 0.098429 1 Br dyz 105 0.098430 2 Br dyz
Vector 26 Occ=2.000000D+00 E=-2.706214D+00
MO Center= 1.3D-05, 5.5D-13, -1.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592776 1 Br dyy 31 -0.592776 1 Br dzz
98 0.592783 2 Br dyy 100 -0.592783 2 Br dzz
35 0.049214 1 Br dyy 37 -0.049214 1 Br dzz
104 0.049215 2 Br dyy 106 -0.049215 2 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.706165D+00
MO Center= -1.3D-05, 4.7D-13, -1.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185606 1 Br dyz 99 -1.185592 2 Br dyz
36 0.098508 1 Br dyz 105 -0.098507 2 Br dyz
Vector 28 Occ=2.000000D+00 E=-2.706165D+00
MO Center= -1.3D-05, 5.5D-13, -1.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592803 1 Br dyy 31 -0.592803 1 Br dzz
98 -0.592796 2 Br dyy 100 0.592796 2 Br dzz
35 0.049254 1 Br dyy 37 -0.049254 1 Br dzz
104 -0.049254 2 Br dyy 106 0.049254 2 Br dzz
Vector 29 Occ=2.000000D+00 E=-8.800069D-01
MO Center= 1.9D-09, -2.2D-11, 4.3D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.429668 1 Br s 73 0.429668 2 Br s
6 0.260700 1 Br s 75 0.260700 2 Br s
5 0.160084 1 Br s 74 0.160084 2 Br s
14 0.060746 1 Br px 83 -0.060746 2 Br px
17 0.040647 1 Br px 86 -0.040647 2 Br px
Vector 30 Occ=2.000000D+00 E=-7.537994D-01
MO Center= -1.5D-09, -2.3D-11, 5.5D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.462800 1 Br s 73 -0.462800 2 Br s
6 0.337826 1 Br s 75 -0.337826 2 Br s
5 0.182437 1 Br s 74 -0.182437 2 Br s
7 0.088437 1 Br s 76 -0.088437 2 Br s
14 -0.033529 1 Br px 83 -0.033529 2 Br px
Vector 31 Occ=2.000000D+00 E=-4.436546D-01
MO Center= 1.8D-10, -2.8D-12, 7.8D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.290571 1 Br px 83 -0.290571 2 Br px
17 0.233096 1 Br px 86 -0.233096 2 Br px
4 -0.116094 1 Br s 73 -0.116094 2 Br s
20 0.106373 1 Br px 89 -0.106373 2 Br px
6 -0.079460 1 Br s 75 -0.079460 2 Br s
Vector 32 Occ=2.000000D+00 E=-3.826029D-01
MO Center= 2.6D-09, -2.0D-11, 1.4D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.316707 1 Br pz 85 0.316707 2 Br pz
19 0.228373 1 Br pz 88 0.228373 2 Br pz
22 0.151102 1 Br pz 91 0.151102 2 Br pz
62 0.053362 1 Br fxxz 131 0.053362 2 Br fxxz
13 -0.052440 1 Br pz 40 0.052365 1 Br dxz
Vector 33 Occ=2.000000D+00 E=-3.826029D-01
MO Center= 2.8D-09, 8.0D-11, 4.7D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.316707 1 Br py 84 0.316707 2 Br py
18 0.228373 1 Br py 87 0.228373 2 Br py
21 0.151102 1 Br py 90 0.151102 2 Br py
61 0.053362 1 Br fxxy 130 0.053362 2 Br fxxy
12 -0.052440 1 Br py 39 0.052365 1 Br dxy
Vector 34 Occ=2.000000D+00 E=-2.984109D-01
MO Center= -2.4D-09, -6.5D-12, 2.7D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333077 1 Br pz 85 -0.333077 2 Br pz
19 0.259124 1 Br pz 88 -0.259124 2 Br pz
22 0.203636 1 Br pz 91 -0.203636 2 Br pz
13 -0.062554 1 Br pz 82 0.062554 2 Br pz
62 0.045765 1 Br fxxz 131 -0.045765 2 Br fxxz
Vector 35 Occ=2.000000D+00 E=-2.984109D-01
MO Center= -2.7D-09, 9.9D-11, 9.2D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333077 1 Br py 84 -0.333077 2 Br py
18 0.259124 1 Br py 87 -0.259124 2 Br py
21 0.203636 1 Br py 90 -0.203636 2 Br py
12 -0.062554 1 Br py 81 0.062554 2 Br py
61 0.045765 1 Br fxxy 130 -0.045765 2 Br fxxy
Vector 36 Occ=0.000000D+00 E=-1.302473D-01
MO Center= -1.7D-10, -2.9D-12, 1.9D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.365790 1 Br px 83 0.365790 2 Br px
20 0.275748 1 Br px 89 0.275748 2 Br px
17 0.254467 1 Br px 86 0.254467 2 Br px
6 0.188635 1 Br s 75 -0.188635 2 Br s
7 0.184158 1 Br s 76 -0.184158 2 Br s
Vector 37 Occ=0.000000D+00 E= 1.188942D-02
MO Center= 2.6D-08, -3.1D-09, 3.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.866478 1 Br s 76 1.866478 2 Br s
6 0.603301 1 Br s 75 0.603301 2 Br s
44 -0.519465 1 Br dxx 113 -0.519465 2 Br dxx
5 -0.481578 1 Br s 74 -0.481578 2 Br s
47 -0.475804 1 Br dyy 49 -0.475804 1 Br dzz
Vector 38 Occ=0.000000D+00 E= 3.746399D-02
MO Center= 2.2D-08, 3.9D-10, 5.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.731098 1 Br s 76 -2.731098 2 Br s
23 1.764285 1 Br px 92 1.764285 2 Br px
44 0.347427 1 Br dxx 113 -0.347427 2 Br dxx
14 -0.342892 1 Br px 83 -0.342892 2 Br px
20 0.301526 1 Br px 89 0.301526 2 Br px
Vector 39 Occ=0.000000D+00 E= 4.914363D-02
MO Center= 2.2D-08, -1.4D-09, 1.6D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.769939 1 Br py 93 0.769939 2 Br py
15 -0.664552 1 Br py 84 -0.664552 2 Br py
21 -0.606636 1 Br py 90 -0.606636 2 Br py
12 -0.309201 1 Br py 81 -0.309201 2 Br py
66 0.302105 1 Br fyyy 68 0.302105 1 Br fyzz
Vector 40 Occ=0.000000D+00 E= 4.914363D-02
MO Center= 1.4D-07, -4.1D-10, -3.6D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.769938 1 Br pz 94 0.769939 2 Br pz
16 -0.664552 1 Br pz 85 -0.664552 2 Br pz
22 -0.606636 1 Br pz 91 -0.606636 2 Br pz
13 -0.309201 1 Br pz 82 -0.309201 2 Br pz
67 0.302105 1 Br fyyz 69 0.302105 1 Br fzzz
Vector 41 Occ=0.000000D+00 E= 5.881341D-02
MO Center= -4.2D-08, 2.2D-09, -4.7D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.206760 1 Br px 92 -1.206760 2 Br px
14 -0.533943 1 Br px 83 0.533943 2 Br px
20 -0.499250 1 Br px 89 0.499250 2 Br px
63 0.274105 1 Br fxyy 65 0.274105 1 Br fxzz
132 -0.274105 2 Br fxyy 134 -0.274105 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 7.618272D-02
MO Center= -2.0D-08, -7.0D-10, 9.8D-11, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.736267 1 Br py 93 -1.736267 2 Br py
21 -0.772115 1 Br py 90 0.772115 2 Br py
15 -0.685323 1 Br py 84 0.685323 2 Br py
61 0.337894 1 Br fxxy 130 -0.337894 2 Br fxxy
66 0.324965 1 Br fyyy 68 0.324965 1 Br fyzz
Vector 43 Occ=0.000000D+00 E= 7.618272D-02
MO Center= -1.4D-07, 3.7D-10, -7.5D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.736267 1 Br pz 94 -1.736267 2 Br pz
22 -0.772115 1 Br pz 91 0.772115 2 Br pz
16 -0.685323 1 Br pz 85 0.685323 2 Br pz
62 0.337894 1 Br fxxz 131 -0.337894 2 Br fxxz
67 0.324965 1 Br fyyz 69 0.324965 1 Br fzzz
Vector 44 Occ=0.000000D+00 E= 1.273842D-01
MO Center= -7.2D-09, -3.1D-09, -1.4D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.005366 1 Br s 76 -12.005366 2 Br s
23 3.343152 1 Br px 92 3.343152 2 Br px
6 -1.493209 1 Br s 75 1.493209 2 Br s
44 -1.437346 1 Br dxx 113 1.437346 2 Br dxx
47 -1.176712 1 Br dyy 49 -1.176712 1 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.334246D-01
MO Center= 1.7D-09, 1.6D-09, -9.1D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.966238 1 Br dyz 117 0.966238 2 Br dyz
36 0.149786 1 Br dyz 105 0.149786 2 Br dyz
30 -0.127942 1 Br dyz 99 -0.127942 2 Br dyz
42 0.053010 1 Br dyz 111 0.053010 2 Br dyz
64 0.032836 1 Br fxyz 133 -0.032836 2 Br fxyz
Vector 46 Occ=0.000000D+00 E= 1.334246D-01
MO Center= 3.1D-10, -5.8D-10, -6.2D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.483119 1 Br dyy 49 -0.483119 1 Br dzz
116 0.483119 2 Br dyy 118 -0.483119 2 Br dzz
35 0.074893 1 Br dyy 37 -0.074893 1 Br dzz
104 0.074893 2 Br dyy 106 -0.074893 2 Br dzz
29 -0.063971 1 Br dyy 31 0.063971 1 Br dzz
Vector 47 Occ=0.000000D+00 E= 1.538016D-01
MO Center= 1.5D-09, -4.9D-10, -1.6D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.876164 1 Br dxy 114 -0.876164 2 Br dxy
21 -0.346818 1 Br py 90 -0.346818 2 Br py
46 0.245999 1 Br dxz 115 -0.245999 2 Br dxz
39 0.179995 1 Br dxy 108 -0.179995 2 Br dxy
15 -0.179040 1 Br py 84 -0.179040 2 Br py
Vector 48 Occ=0.000000D+00 E= 1.538016D-01
MO Center= 4.3D-09, 5.0D-10, -1.4D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.876164 1 Br dxz 115 -0.876164 2 Br dxz
22 -0.346818 1 Br pz 91 -0.346818 2 Br pz
45 -0.245999 1 Br dxy 114 0.245999 2 Br dxy
40 0.179995 1 Br dxz 109 -0.179995 2 Br dxz
16 -0.179040 1 Br pz 85 -0.179040 2 Br pz
Vector 49 Occ=0.000000D+00 E= 2.184292D-01
MO Center= 1.3D-09, 4.0D-09, 1.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.602093 1 Br s 7 2.603386 1 Br s
75 2.602092 2 Br s 76 2.603385 2 Br s
47 -1.593690 1 Br dyy 49 -1.593690 1 Br dzz
116 -1.593690 2 Br dyy 118 -1.593690 2 Br dzz
23 1.055125 1 Br px 92 -1.055125 2 Br px
Vector 50 Occ=0.000000D+00 E= 2.240619D-01
MO Center= -3.9D-10, -1.1D-09, -1.6D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.735681 1 Br dyy 49 -0.735681 1 Br dzz
116 -0.735681 2 Br dyy 118 0.735681 2 Br dzz
35 0.085552 1 Br dyy 37 -0.085552 1 Br dzz
104 -0.085552 2 Br dyy 106 0.085552 2 Br dzz
29 -0.067106 1 Br dyy 31 0.067106 1 Br dzz
Vector 51 Occ=0.000000D+00 E= 2.240619D-01
MO Center= -1.7D-09, -1.7D-09, -8.1D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.471362 1 Br dyz 117 -1.471362 2 Br dyz
36 0.171103 1 Br dyz 105 -0.171103 2 Br dyz
30 -0.134212 1 Br dyz 99 0.134212 2 Br dyz
54 -0.029819 1 Br fxyz 123 -0.029819 2 Br fxyz
64 -0.025603 1 Br fxyz 133 -0.025603 2 Br fxyz
Vector 52 Occ=0.000000D+00 E= 2.373385D-01
MO Center= 3.1D-08, -1.1D-10, -4.6D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.712470 1 Br s 75 3.712470 2 Br s
7 2.431317 1 Br s 76 2.431316 2 Br s
44 -1.849819 1 Br dxx 113 -1.849819 2 Br dxx
20 1.313591 1 Br px 89 -1.313591 2 Br px
47 -1.161821 1 Br dyy 49 -1.161821 1 Br dzz
Vector 53 Occ=0.000000D+00 E= 2.668326D-01
MO Center= -3.3D-08, 2.8D-09, -4.1D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.199430 1 Br dxx 113 -4.199430 2 Br dxx
20 4.045110 1 Br px 89 4.045110 2 Br px
6 2.527128 1 Br s 75 -2.527129 2 Br s
23 1.155927 1 Br px 92 1.155927 2 Br px
60 1.033378 1 Br fxxx 129 1.033378 2 Br fxxx
Vector 54 Occ=0.000000D+00 E= 2.925806D-01
MO Center= 8.9D-08, -1.7D-09, 4.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.883288 1 Br dxy 114 1.883288 2 Br dxy
15 -1.441362 1 Br py 24 1.436776 1 Br py
84 1.441362 2 Br py 93 -1.436776 2 Br py
21 -1.330201 1 Br py 90 1.330201 2 Br py
61 1.093120 1 Br fxxy 130 -1.093120 2 Br fxxy
Vector 55 Occ=0.000000D+00 E= 2.925806D-01
MO Center= 3.1D-07, 4.4D-10, -2.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.883288 1 Br dxz 115 1.883288 2 Br dxz
16 -1.441362 1 Br pz 25 1.436776 1 Br pz
85 1.441363 2 Br pz 94 -1.436777 2 Br pz
22 -1.330201 1 Br pz 91 1.330202 2 Br pz
62 1.093120 1 Br fxxz 131 -1.093120 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 2.961975D-01
MO Center= -9.0D-08, -1.1D-10, 2.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.649552 1 Br py 90 2.649552 2 Br py
15 2.351659 1 Br py 84 2.351659 2 Br py
61 -1.596131 1 Br fxxy 130 -1.596131 2 Br fxxy
66 -1.569696 1 Br fyyy 68 -1.569697 1 Br fyzz
135 -1.569696 2 Br fyyy 137 -1.569697 2 Br fyzz
Vector 57 Occ=0.000000D+00 E= 2.961975D-01
MO Center= -3.2D-07, -6.3D-10, 3.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.649552 1 Br pz 91 2.649552 2 Br pz
16 2.351659 1 Br pz 85 2.351659 2 Br pz
62 -1.596131 1 Br fxxz 131 -1.596130 2 Br fxxz
67 -1.569697 1 Br fyyz 69 -1.569696 1 Br fzzz
136 -1.569697 2 Br fyyz 138 -1.569696 2 Br fzzz
Vector 58 Occ=0.000000D+00 E= 3.473748D-01
MO Center= 1.8D-09, 4.0D-09, 2.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.038820 1 Br s 76 -15.038820 2 Br s
23 3.070271 1 Br px 92 3.070271 2 Br px
47 -2.886736 1 Br dyy 49 -2.886736 1 Br dzz
116 2.886736 2 Br dyy 118 2.886736 2 Br dzz
44 -2.296153 1 Br dxx 113 2.296153 2 Br dxx
Vector 59 Occ=0.000000D+00 E= 3.830278D-01
MO Center= 1.9D-09, 4.2D-10, 8.6D-10, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.005243 1 Br pz 91 -4.005243 2 Br pz
46 2.764159 1 Br dxz 115 2.764159 2 Br dxz
16 1.991311 1 Br pz 85 -1.991311 2 Br pz
67 -1.542514 1 Br fyyz 69 -1.542513 1 Br fzzz
136 1.542514 2 Br fyyz 138 1.542513 2 Br fzzz
Vector 60 Occ=0.000000D+00 E= 3.830278D-01
MO Center= -1.5D-09, -4.3D-09, 2.3D-11, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.005243 1 Br py 90 -4.005243 2 Br py
45 2.764159 1 Br dxy 114 2.764159 2 Br dxy
15 1.991311 1 Br py 84 -1.991311 2 Br py
66 -1.542513 1 Br fyyy 68 -1.542514 1 Br fyzz
135 1.542513 2 Br fyyy 137 1.542514 2 Br fyzz
Vector 61 Occ=0.000000D+00 E= 3.890783D-01
MO Center= 4.3D-09, 1.3D-10, -2.6D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.919916 1 Br px 89 -2.919916 2 Br px
14 1.948876 1 Br px 83 -1.948876 2 Br px
6 -1.857493 1 Br s 75 -1.857493 2 Br s
63 -1.740417 1 Br fxyy 65 -1.740417 1 Br fxzz
132 1.740417 2 Br fxyy 134 1.740417 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.065572D-01
MO Center= 1.2D-09, 1.5D-11, -3.4D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.376182 1 Br dxy 45 -1.372560 1 Br dxy
108 -1.376182 2 Br dxy 114 1.372560 2 Br dxy
21 0.285272 1 Br py 61 0.283884 1 Br fxxy
90 0.285272 2 Br py 130 0.283884 2 Br fxxy
27 -0.201122 1 Br dxy 96 0.201122 2 Br dxy
Vector 63 Occ=0.000000D+00 E= 5.065572D-01
MO Center= 1.4D-09, 2.0D-11, 8.2D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.376182 1 Br dxz 46 -1.372560 1 Br dxz
109 -1.376182 2 Br dxz 115 1.372560 2 Br dxz
22 0.285272 1 Br pz 62 0.283884 1 Br fxxz
91 0.285272 2 Br pz 131 0.283884 2 Br fxxz
28 -0.201122 1 Br dxz 97 0.201122 2 Br dxz
Vector 64 Occ=0.000000D+00 E= 5.490576D-01
MO Center= 1.1D-08, 2.4D-09, 9.0D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.463064 1 Br px 89 24.463064 2 Br px
6 16.396694 1 Br s 75 -16.396694 2 Br s
44 12.173675 1 Br dxx 113 -12.173675 2 Br dxx
63 -3.070836 1 Br fxyy 65 -3.070836 1 Br fxzz
132 -3.070836 2 Br fxyy 134 -3.070836 2 Br fxzz
Vector 65 Occ=0.000000D+00 E= 5.578133D-01
MO Center= 2.8D-09, 4.3D-10, -2.6D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.500830 1 Br dyz 111 1.500830 2 Br dyz
48 -1.132289 1 Br dyz 117 -1.132289 2 Br dyz
64 0.714558 1 Br fxyz 133 -0.714558 2 Br fxyz
30 -0.220885 1 Br dyz 99 -0.220885 2 Br dyz
36 0.077778 1 Br dyz 105 0.077778 2 Br dyz
Vector 66 Occ=0.000000D+00 E= 5.578134D-01
MO Center= 2.6D-09, -1.6D-11, 4.6D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.750415 1 Br dyy 43 -0.750415 1 Br dzz
110 0.750415 2 Br dyy 112 -0.750415 2 Br dzz
47 -0.566145 1 Br dyy 49 0.566145 1 Br dzz
116 -0.566145 2 Br dyy 118 0.566145 2 Br dzz
63 0.357280 1 Br fxyy 65 -0.357280 1 Br fxzz
Vector 67 Occ=0.000000D+00 E= 5.695537D-01
MO Center= -1.1D-08, -3.8D-10, -5.4D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.527987 1 Br px 83 -1.527987 2 Br px
44 -1.245427 1 Br dxx 113 -1.245427 2 Br dxx
38 0.954063 1 Br dxx 107 0.954063 2 Br dxx
6 0.897225 1 Br s 75 0.897225 2 Br s
11 0.890846 1 Br px 80 -0.890846 2 Br px
Vector 68 Occ=0.000000D+00 E= 6.229061D-01
MO Center= -2.5D-09, -1.7D-10, -4.4D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.667947 1 Br dyz 111 -1.667947 2 Br dyz
48 -1.620231 1 Br dyz 117 1.620231 2 Br dyz
30 -0.250879 1 Br dyz 99 0.250879 2 Br dyz
64 -0.146160 1 Br fxyz 133 -0.146160 2 Br fxyz
36 0.115888 1 Br dyz 105 -0.115888 2 Br dyz
Vector 69 Occ=0.000000D+00 E= 6.229064D-01
MO Center= -2.2D-09, -1.9D-10, -7.2D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.833973 1 Br dyy 43 -0.833973 1 Br dzz
110 -0.833973 2 Br dyy 112 0.833973 2 Br dzz
47 -0.810115 1 Br dyy 49 0.810115 1 Br dzz
116 0.810115 2 Br dyy 118 -0.810115 2 Br dzz
29 -0.125440 1 Br dyy 31 0.125440 1 Br dzz
Vector 70 Occ=0.000000D+00 E= 6.912286D-01
MO Center= -9.3D-10, -5.1D-10, 1.3D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.014178 1 Br dxy 114 3.014178 2 Br dxy
39 -1.553930 1 Br dxy 108 -1.553930 2 Br dxy
61 1.373004 1 Br fxxy 130 -1.373004 2 Br fxxy
15 -1.355684 1 Br py 84 1.355684 2 Br py
12 -0.709483 1 Br py 81 0.709483 2 Br py
Vector 71 Occ=0.000000D+00 E= 6.912286D-01
MO Center= -2.1D-09, -2.3D-11, -1.4D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.014178 1 Br dxz 115 3.014178 2 Br dxz
40 -1.553930 1 Br dxz 109 -1.553930 2 Br dxz
62 1.373004 1 Br fxxz 131 -1.373004 2 Br fxxz
16 -1.355684 1 Br pz 85 1.355684 2 Br pz
13 -0.709483 1 Br pz 82 0.709483 2 Br pz
Vector 72 Occ=0.000000D+00 E= 7.044526D-01
MO Center= -9.5D-11, -6.5D-12, -3.7D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.456495 1 Br fxyz 133 -2.456495 2 Br fxyz
42 -0.530892 1 Br dyz 111 -0.530892 2 Br dyz
54 -0.241841 1 Br fxyz 123 0.241841 2 Br fxyz
48 0.188584 1 Br dyz 117 0.188584 2 Br dyz
30 0.087322 1 Br dyz 99 0.087322 2 Br dyz
Vector 73 Occ=0.000000D+00 E= 7.044527D-01
MO Center= -1.7D-10, -3.5D-11, -1.1D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.228247 1 Br fxyy 65 -1.228247 1 Br fxzz
132 -1.228247 2 Br fxyy 134 1.228247 2 Br fxzz
41 -0.265446 1 Br dyy 43 0.265446 1 Br dzz
110 -0.265446 2 Br dyy 112 0.265446 2 Br dzz
53 -0.120921 1 Br fxyy 55 0.120921 1 Br fxzz
Vector 74 Occ=0.000000D+00 E= 7.222910D-01
MO Center= 6.7D-10, 2.1D-11, 2.9D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.415476 1 Br fyzz 137 1.415476 2 Br fyzz
67 -1.058642 1 Br fyyz 136 -1.058642 2 Br fyyz
66 -0.471830 1 Br fyyy 135 -0.471830 2 Br fyyy
69 0.352884 1 Br fzzz 138 0.352884 2 Br fzzz
58 -0.197128 1 Br fyzz 127 -0.197128 2 Br fyzz
Vector 75 Occ=0.000000D+00 E= 7.222910D-01
MO Center= 6.8D-10, 1.2D-11, 1.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.415476 1 Br fyyz 136 1.415476 2 Br fyyz
68 1.058642 1 Br fyzz 137 1.058642 2 Br fyzz
69 -0.471830 1 Br fzzz 138 -0.471830 2 Br fzzz
66 -0.352884 1 Br fyyy 135 -0.352884 2 Br fyyy
57 -0.197128 1 Br fyyz 126 -0.197128 2 Br fyyz
Vector 76 Occ=0.000000D+00 E= 7.297177D-01
MO Center= 3.8D-09, 1.0D-09, 1.1D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.700333 1 Br s 76 -3.700333 2 Br s
14 -2.986053 1 Br px 60 2.973114 1 Br fxxx
83 -2.986053 2 Br px 129 2.973114 2 Br fxxx
6 -2.053063 1 Br s 75 2.053063 2 Br s
11 -1.515816 1 Br px 80 -1.515816 2 Br px
Vector 77 Occ=0.000000D+00 E= 8.268998D-01
MO Center= -6.8D-10, -8.3D-12, 5.0D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.636177 1 Br fyzz 137 -1.636177 2 Br fyzz
67 1.008731 1 Br fyyz 136 -1.008731 2 Br fyyz
66 -0.545399 1 Br fyyy 135 0.545399 2 Br fyyy
69 -0.336248 1 Br fzzz 138 0.336248 2 Br fzzz
58 -0.187505 1 Br fyzz 127 0.187505 2 Br fyzz
Vector 78 Occ=0.000000D+00 E= 8.268998D-01
MO Center= -6.9D-10, -3.2D-12, -9.5D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.636177 1 Br fyyz 136 -1.636177 2 Br fyyz
68 -1.008731 1 Br fyzz 137 1.008731 2 Br fyzz
69 -0.545399 1 Br fzzz 138 0.545399 2 Br fzzz
66 0.336248 1 Br fyyy 135 -0.336248 2 Br fyyy
57 -0.187505 1 Br fyyz 126 0.187505 2 Br fyyz
Vector 79 Occ=0.000000D+00 E= 8.480683D-01
MO Center= -2.1D-08, 1.8D-08, -2.0D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 18.238601 1 Br s 75 18.238600 2 Br s
5 -5.400214 1 Br s 74 -5.400214 2 Br s
38 -4.371723 1 Br dxx 107 -4.371723 2 Br dxx
41 -4.292397 1 Br dyy 43 -4.292397 1 Br dzz
110 -4.292397 2 Br dyy 112 -4.292397 2 Br dzz
Vector 80 Occ=0.000000D+00 E= 8.971644D-01
MO Center= -3.4D-09, 5.6D-10, 3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.847165 1 Br pz 85 2.847165 2 Br pz
62 -2.813333 1 Br fxxz 131 -2.813333 2 Br fxxz
13 1.468910 1 Br pz 82 1.468910 2 Br pz
22 1.054263 1 Br pz 91 1.054263 2 Br pz
40 0.910682 1 Br dxz 109 -0.910682 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 8.971644D-01
MO Center= -8.9D-10, -4.2D-09, 8.4D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.847165 1 Br py 84 2.847165 2 Br py
61 -2.813333 1 Br fxxy 130 -2.813332 2 Br fxxy
12 1.468910 1 Br py 81 1.468910 2 Br py
21 1.054263 1 Br py 90 1.054263 2 Br py
39 0.910682 1 Br dxy 108 -0.910682 2 Br dxy
Vector 82 Occ=0.000000D+00 E= 9.349397D-01
MO Center= -1.1D-07, -5.4D-09, 1.9D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.777939 1 Br pz 85 6.777938 2 Br pz
67 -3.628699 1 Br fyyz 69 -3.628698 1 Br fzzz
136 -3.628699 2 Br fyyz 138 -3.628697 2 Br fzzz
13 3.576679 1 Br pz 82 3.576678 2 Br pz
22 2.752492 1 Br pz 91 2.752492 2 Br pz
Vector 83 Occ=0.000000D+00 E= 9.349397D-01
MO Center= -1.8D-08, -8.8D-09, -2.2D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.777939 1 Br py 84 6.777938 2 Br py
66 -3.628697 1 Br fyyy 68 -3.628699 1 Br fyzz
135 -3.628697 2 Br fyyy 137 -3.628699 2 Br fyzz
12 3.576678 1 Br py 81 3.576678 2 Br py
21 2.752492 1 Br py 90 2.752492 2 Br py
Vector 84 Occ=0.000000D+00 E= 9.480910D-01
MO Center= -8.8D-09, 8.4D-10, 1.5D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550590 1 Br px 83 -6.550590 2 Br px
63 -4.555373 1 Br fxyy 65 -4.555373 1 Br fxzz
132 4.555373 2 Br fxyy 134 4.555373 2 Br fxzz
20 4.009920 1 Br px 89 -4.009920 2 Br px
11 3.462594 1 Br px 80 -3.462594 2 Br px
Vector 85 Occ=0.000000D+00 E= 9.786556D-01
MO Center= 2.6D-08, 2.4D-08, -3.6D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.362324 1 Br s 76 -11.362324 2 Br s
6 6.391221 1 Br s 75 -6.391220 2 Br s
38 -3.935686 1 Br dxx 107 3.935686 2 Br dxx
47 -3.540944 1 Br dyy 49 -3.540944 1 Br dzz
116 3.540944 2 Br dyy 118 3.540944 2 Br dzz
Vector 86 Occ=0.000000D+00 E= 9.888087D-01
MO Center= 1.2D-07, 2.0D-10, 3.6D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.334427 1 Br pz 85 -7.334427 2 Br pz
22 4.421721 1 Br pz 91 -4.421721 2 Br pz
67 -4.119205 1 Br fyyz 69 -4.119203 1 Br fzzz
136 4.119205 2 Br fyyz 138 4.119204 2 Br fzzz
13 3.863760 1 Br pz 82 -3.863761 2 Br pz
Vector 87 Occ=0.000000D+00 E= 9.888087D-01
MO Center= 1.6D-08, -2.4D-08, 6.3D-10, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.334427 1 Br py 84 -7.334427 2 Br py
21 4.421721 1 Br py 90 -4.421721 2 Br py
66 -4.119203 1 Br fyyy 68 -4.119205 1 Br fyzz
135 4.119203 2 Br fyyy 137 4.119205 2 Br fyzz
12 3.863760 1 Br py 81 -3.863761 2 Br py
Vector 88 Occ=0.000000D+00 E= 9.958495D-01
MO Center= -3.6D-10, 9.1D-10, -9.0D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.956367 1 Br fxyz 133 3.956367 2 Br fxyz
48 0.588353 1 Br dyz 117 -0.588353 2 Br dyz
54 -0.371533 1 Br fxyz 123 -0.371533 2 Br fxyz
36 0.042130 1 Br dyz 105 -0.042130 2 Br dyz
42 0.036991 1 Br dyz 111 -0.036991 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 9.958496D-01
MO Center= -4.2D-10, 3.0D-10, 6.2D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.978184 1 Br fxyy 65 -1.978184 1 Br fxzz
132 1.978184 2 Br fxyy 134 -1.978184 2 Br fxzz
47 0.294177 1 Br dyy 49 -0.294177 1 Br dzz
116 -0.294177 2 Br dyy 118 0.294177 2 Br dzz
53 -0.185766 1 Br fxyy 55 0.185766 1 Br fxzz
Vector 90 Occ=0.000000D+00 E= 1.161762D+00
MO Center= 1.2D-08, -4.5D-10, -4.5D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.975157 1 Br px 83 -3.975157 2 Br px
60 -2.346909 1 Br fxxx 129 2.346909 2 Br fxxx
6 2.213738 1 Br s 75 2.213738 2 Br s
11 2.056767 1 Br px 80 -2.056767 2 Br px
44 -1.436594 1 Br dxx 113 -1.436594 2 Br dxx
Vector 91 Occ=0.000000D+00 E= 1.178088D+00
MO Center= -9.1D-09, 7.7D-10, -1.9D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 19.178643 1 Br px 89 19.178643 2 Br px
6 13.460508 1 Br s 75 -13.460508 2 Br s
44 8.655007 1 Br dxx 113 -8.655007 2 Br dxx
14 5.583598 1 Br px 83 5.583598 2 Br px
63 -5.543609 1 Br fxyy 65 -5.543609 1 Br fxzz
Vector 92 Occ=0.000000D+00 E= 1.244110D+00
MO Center= 9.5D-11, -1.0D-10, 8.6D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.838194 1 Br fxxz 131 -3.838194 2 Br fxxz
61 -3.266576 1 Br fxxy 130 3.266576 2 Br fxxy
46 1.749300 1 Br dxz 115 1.749300 2 Br dxz
16 -1.584312 1 Br pz 85 1.584312 2 Br pz
45 -1.488778 1 Br dxy 114 -1.488778 2 Br dxy
Vector 93 Occ=0.000000D+00 E= 1.244110D+00
MO Center= 1.1D-10, 6.7D-11, 5.6D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.838194 1 Br fxxy 130 -3.838194 2 Br fxxy
62 3.266576 1 Br fxxz 131 -3.266576 2 Br fxxz
45 1.749300 1 Br dxy 114 1.749300 2 Br dxy
15 -1.584312 1 Br py 84 1.584312 2 Br py
46 1.488778 1 Br dxz 115 1.488778 2 Br dxz
Vector 94 Occ=0.000000D+00 E= 1.486868D+00
MO Center= -1.3D-08, 1.2D-09, -4.9D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.470147 1 Br s 75 -7.470146 2 Br s
38 -7.065851 1 Br dxx 107 7.065850 2 Br dxx
60 -4.772506 1 Br fxxx 129 -4.772506 2 Br fxxx
5 -3.609908 1 Br s 74 3.609908 2 Br s
41 -3.517321 1 Br dyy 43 -3.517321 1 Br dzz
Vector 95 Occ=0.000000D+00 E= 1.571369D+00
MO Center= -1.2D-08, 1.7D-09, -3.7D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.964518 1 Br s 75 43.964517 2 Br s
5 -13.233939 1 Br s 74 -13.233939 2 Br s
38 -12.880128 1 Br dxx 107 -12.880127 2 Br dxx
41 -12.758436 1 Br dyy 43 -12.758436 1 Br dzz
110 -12.758435 2 Br dyy 112 -12.758435 2 Br dzz
Vector 96 Occ=0.000000D+00 E= 1.933238D+00
MO Center= 2.1D-09, -8.4D-10, 1.2D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.921155 1 Br dyz 105 1.921155 2 Br dyz
42 -1.798686 1 Br dyz 111 -1.798686 2 Br dyz
48 0.655413 1 Br dyz 117 0.655413 2 Br dyz
30 -0.568618 1 Br dyz 99 -0.568618 2 Br dyz
54 0.123560 1 Br fxyz 123 -0.123560 2 Br fxyz
Vector 97 Occ=0.000000D+00 E= 1.933238D+00
MO Center= -5.5D-09, -4.0D-10, 5.2D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.960577 1 Br dyy 37 -0.960577 1 Br dzz
104 0.960577 2 Br dyy 106 -0.960577 2 Br dzz
41 -0.899343 1 Br dyy 43 0.899343 1 Br dzz
110 -0.899343 2 Br dyy 112 0.899343 2 Br dzz
47 0.327707 1 Br dyy 49 -0.327706 1 Br dzz
Vector 98 Occ=0.000000D+00 E= 1.961743D+00
MO Center= 2.8D-09, 3.2D-10, 3.8D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.849436 1 Br pz 85 1.849436 2 Br pz
62 -1.763729 1 Br fxxz 131 -1.763729 2 Br fxxz
15 1.682555 1 Br py 84 1.682555 2 Br py
61 -1.604582 1 Br fxxy 130 -1.604582 2 Br fxxy
40 1.083851 1 Br dxz 109 -1.083851 2 Br dxz
Vector 99 Occ=0.000000D+00 E= 1.961743D+00
MO Center= 2.4D-09, 2.0D-10, 5.6D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.849436 1 Br py 84 1.849436 2 Br py
61 -1.763729 1 Br fxxy 130 -1.763729 2 Br fxxy
16 -1.682555 1 Br pz 85 -1.682555 2 Br pz
62 1.604582 1 Br fxxz 131 1.604582 2 Br fxxz
39 1.083851 1 Br dxy 108 -1.083851 2 Br dxy
Vector 100 Occ=0.000000D+00 E= 1.980463D+00
MO Center= 6.0D-09, 3.3D-10, -3.9D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.932542 1 Br fyzz 127 1.932542 2 Br fyzz
57 -1.428018 1 Br fyyz 126 -1.428018 2 Br fyyz
68 -1.207480 1 Br fyzz 137 -1.207480 2 Br fyzz
67 0.892246 1 Br fyyz 136 0.892246 2 Br fyyz
56 -0.644172 1 Br fyyy 125 -0.644172 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 1.980463D+00
MO Center= 6.3D-09, 7.2D-11, -2.6D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.932542 1 Br fyyz 126 1.932542 2 Br fyyz
58 1.428018 1 Br fyzz 127 1.428018 2 Br fyzz
67 -1.207480 1 Br fyyz 136 -1.207480 2 Br fyyz
68 -0.892246 1 Br fyzz 137 -0.892246 2 Br fyzz
59 -0.644172 1 Br fzzz 128 -0.644172 2 Br fzzz
Vector 102 Occ=0.000000D+00 E= 1.987660D+00
MO Center= 5.5D-09, -1.4D-09, -1.1D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.979612 1 Br fxyz 123 -3.979612 2 Br fxyz
64 -2.511191 1 Br fxyz 133 2.511191 2 Br fxyz
42 0.126628 1 Br dyz 111 0.126628 2 Br dyz
36 -0.080861 1 Br dyz 105 -0.080861 2 Br dyz
48 0.027538 1 Br dyz 117 0.027538 2 Br dyz
Vector 103 Occ=0.000000D+00 E= 1.987660D+00
MO Center= 6.0D-09, -7.1D-10, -4.8D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.989806 1 Br fxyy 55 -1.989806 1 Br fxzz
122 -1.989806 2 Br fxyy 124 1.989806 2 Br fxzz
63 -1.255596 1 Br fxyy 65 1.255596 1 Br fxzz
132 1.255596 2 Br fxyy 134 -1.255596 2 Br fxzz
41 0.063317 1 Br dyy 43 -0.063317 1 Br dzz
Vector 104 Occ=0.000000D+00 E= 1.994729D+00
MO Center= -2.8D-09, 2.4D-10, 1.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.996078 1 Br dyz 111 1.996078 2 Br dyz
36 1.948801 1 Br dyz 105 -1.948801 2 Br dyz
48 0.854787 1 Br dyz 117 -0.854787 2 Br dyz
64 -0.741399 1 Br fxyz 133 -0.741399 2 Br fxyz
54 0.617848 1 Br fxyz 123 0.617848 2 Br fxyz
Vector 105 Occ=0.000000D+00 E= 1.994729D+00
MO Center= 4.7D-09, -3.4D-10, 2.8D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.998039 1 Br dyy 43 0.998039 1 Br dzz
110 0.998039 2 Br dyy 112 -0.998039 2 Br dzz
35 0.974400 1 Br dyy 37 -0.974400 1 Br dzz
104 -0.974400 2 Br dyy 106 0.974400 2 Br dzz
47 0.427393 1 Br dyy 49 -0.427393 1 Br dzz
Vector 106 Occ=0.000000D+00 E= 1.998286D+00
MO Center= 1.3D-09, 8.6D-10, 5.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.414916 1 Br pz 85 2.414915 2 Br pz
62 -1.864120 1 Br fxxz 131 -1.864120 2 Br fxxz
15 -1.453850 1 Br py 84 -1.453850 2 Br py
13 1.379342 1 Br pz 82 1.379342 2 Br pz
34 1.191161 1 Br dxz 103 -1.191161 2 Br dxz
Vector 107 Occ=0.000000D+00 E= 1.998286D+00
MO Center= 1.4D-09, 6.1D-10, 1.4D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.414915 1 Br py 84 2.414915 2 Br py
61 -1.864120 1 Br fxxy 130 -1.864120 2 Br fxxy
16 1.453850 1 Br pz 85 1.453850 2 Br pz
12 1.379342 1 Br py 81 1.379342 2 Br py
33 1.191161 1 Br dxy 102 -1.191161 2 Br dxy
Vector 108 Occ=0.000000D+00 E= 2.027229D+00
MO Center= -6.1D-09, 1.6D-10, -2.8D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.128124 1 Br fyzz 127 -2.128124 2 Br fyzz
68 -1.506416 1 Br fyzz 137 1.506416 2 Br fyzz
57 1.270449 1 Br fyyz 126 -1.270449 2 Br fyyz
67 -0.899301 1 Br fyyz 136 0.899301 2 Br fyyz
56 -0.709370 1 Br fyyy 125 0.709370 2 Br fyyy
Vector 109 Occ=0.000000D+00 E= 2.027229D+00
MO Center= -6.2D-09, 6.5D-11, 6.3D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.128124 1 Br fyyz 126 -2.128124 2 Br fyyz
67 -1.506416 1 Br fyyz 136 1.506416 2 Br fyyz
58 -1.270449 1 Br fyzz 127 1.270449 2 Br fyzz
68 0.899301 1 Br fyzz 137 -0.899301 2 Br fyzz
59 -0.709370 1 Br fzzz 128 0.709370 2 Br fzzz
Vector 110 Occ=0.000000D+00 E= 2.049538D+00
MO Center= -9.6D-09, 3.9D-10, -9.8D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.624774 1 Br s 75 7.624771 2 Br s
38 -2.740436 1 Br dxx 107 -2.740435 2 Br dxx
5 -2.548451 1 Br s 74 -2.548450 2 Br s
41 -2.418491 1 Br dyy 43 -2.418491 1 Br dzz
110 -2.418490 2 Br dyy 112 -2.418490 2 Br dzz
Vector 111 Occ=0.000000D+00 E= 2.079244D+00
MO Center= 3.7D-08, 5.0D-09, -2.9D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.615258 1 Br s 75 -43.615260 2 Br s
7 18.187200 1 Br s 76 -18.187201 2 Br s
38 -16.342057 1 Br dxx 107 16.342057 2 Br dxx
5 -14.955773 1 Br s 74 14.955773 2 Br s
41 -13.258268 1 Br dyy 43 -13.258268 1 Br dzz
Vector 112 Occ=0.000000D+00 E= 2.085590D+00
MO Center= -4.6D-09, -2.6D-11, 2.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.217049 1 Br fxyz 123 4.217049 2 Br fxyz
64 -3.708696 1 Br fxyz 133 -3.708696 2 Br fxyz
48 -0.493080 1 Br dyz 117 0.493080 2 Br dyz
36 -0.269151 1 Br dyz 105 0.269151 2 Br dyz
42 0.252455 1 Br dyz 111 -0.252455 2 Br dyz
Vector 113 Occ=0.000000D+00 E= 2.085590D+00
MO Center= -4.9D-09, 4.7D-11, -3.8D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.108524 1 Br fxyy 55 -2.108524 1 Br fxzz
122 2.108524 2 Br fxyy 124 -2.108524 2 Br fxzz
63 -1.854347 1 Br fxyy 65 1.854347 1 Br fxzz
132 -1.854347 2 Br fxyy 134 1.854347 2 Br fxzz
47 -0.246542 1 Br dyy 49 0.246541 1 Br dzz
Vector 114 Occ=0.000000D+00 E= 2.139261D+00
MO Center= -4.8D-09, 3.0D-10, 1.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.822363 1 Br pz 85 -4.822363 2 Br pz
40 2.945440 1 Br dxz 109 2.945440 2 Br dxz
13 2.758829 1 Br pz 82 -2.758829 2 Br pz
52 -2.166455 1 Br fxxz 121 2.166454 2 Br fxxz
34 -1.969495 1 Br dxz 103 -1.969495 2 Br dxz
Vector 115 Occ=0.000000D+00 E= 2.139261D+00
MO Center= -2.4D-09, -1.7D-09, -2.0D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.822363 1 Br py 84 -4.822363 2 Br py
39 2.945440 1 Br dxy 108 2.945440 2 Br dxy
12 2.758829 1 Br py 81 -2.758829 2 Br py
51 -2.166455 1 Br fxxy 120 2.166454 2 Br fxxy
33 -1.969495 1 Br dxy 102 -1.969495 2 Br dxy
Vector 116 Occ=0.000000D+00 E= 2.220459D+00
MO Center= -1.2D-08, -1.1D-09, -7.6D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.809880 1 Br fxxy 120 -2.809880 2 Br fxxy
15 -2.293284 1 Br py 84 2.293284 2 Br py
52 2.138091 1 Br fxxz 121 -2.138090 2 Br fxxz
16 -1.745004 1 Br pz 85 1.745003 2 Br pz
45 -1.553863 1 Br dxy 114 -1.553863 2 Br dxy
Vector 117 Occ=0.000000D+00 E= 2.220459D+00
MO Center= -1.7D-08, -5.1D-10, 6.4D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.809880 1 Br fxxz 121 -2.809880 2 Br fxxz
16 -2.293285 1 Br pz 85 2.293284 2 Br pz
51 -2.138091 1 Br fxxy 120 2.138091 2 Br fxxy
15 1.745003 1 Br py 84 -1.745003 2 Br py
46 -1.553863 1 Br dxz 115 -1.553863 2 Br dxz
Vector 118 Occ=0.000000D+00 E= 2.278528D+00
MO Center= -1.1D-07, -1.4D-09, 6.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.765839 1 Br pz 85 17.765837 2 Br pz
13 10.176547 1 Br pz 82 10.176545 2 Br pz
19 -5.920060 1 Br pz 88 -5.920059 2 Br pz
67 -5.715467 1 Br fyyz 69 -5.715465 1 Br fzzz
136 -5.715466 2 Br fyyz 138 -5.715465 2 Br fzzz
Vector 119 Occ=0.000000D+00 E= 2.278528D+00
MO Center= -2.0D-08, -1.8D-09, -5.3D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 17.765838 1 Br py 84 17.765838 2 Br py
12 10.176546 1 Br py 81 10.176546 2 Br py
18 -5.920060 1 Br py 87 -5.920060 2 Br py
66 -5.715465 1 Br fyyy 68 -5.715467 1 Br fyzz
135 -5.715465 2 Br fyyy 137 -5.715467 2 Br fyzz
Vector 120 Occ=0.000000D+00 E= 2.304680D+00
MO Center= -1.8D-08, 2.7D-10, -7.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.778333 1 Br px 83 -8.778332 2 Br px
11 5.078361 1 Br px 80 -5.078361 2 Br px
6 4.176040 1 Br s 75 4.176039 2 Br s
63 -3.878939 1 Br fxyy 65 -3.878939 1 Br fxzz
132 3.878939 2 Br fxyy 134 3.878939 2 Br fxzz
Vector 121 Occ=0.000000D+00 E= 2.331710D+00
MO Center= 1.1D-08, 1.7D-09, -3.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.337344 1 Br s 75 -24.337344 2 Br s
20 13.468197 1 Br px 89 13.468197 2 Br px
14 9.705612 1 Br px 83 9.705612 2 Br px
7 6.745099 1 Br s 76 -6.745099 2 Br s
11 5.545779 1 Br px 63 -5.543146 1 Br fxyy
Vector 122 Occ=0.000000D+00 E= 2.365720D+00
MO Center= 1.2D-08, -6.7D-10, 3.2D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.246274 1 Br px 83 -17.246274 2 Br px
11 9.855225 1 Br px 80 -9.855225 2 Br px
6 -8.659568 1 Br s 75 -8.659568 2 Br s
60 -5.943215 1 Br fxxx 129 5.943215 2 Br fxxx
17 -5.581113 1 Br px 86 5.581114 2 Br px
Vector 123 Occ=0.000000D+00 E= 2.390515D+00
MO Center= 1.4D-07, 2.7D-11, 5.9D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.506623 1 Br pz 85 -18.506625 2 Br pz
13 10.606660 1 Br pz 82 -10.606661 2 Br pz
62 -7.357002 1 Br fxxz 131 7.357003 2 Br fxxz
19 -6.266141 1 Br pz 88 6.266142 2 Br pz
67 -5.969962 1 Br fyyz 69 -5.969960 1 Br fzzz
Vector 124 Occ=0.000000D+00 E= 2.390515D+00
MO Center= 2.1D-08, -3.6D-09, 8.1D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.506624 1 Br py 84 -18.506625 2 Br py
12 10.606661 1 Br py 81 -10.606661 2 Br py
61 -7.357003 1 Br fxxy 130 7.357003 2 Br fxxy
18 -6.266141 1 Br py 87 6.266141 2 Br py
66 -5.969960 1 Br fyyy 68 -5.969962 1 Br fyzz
Vector 125 Occ=0.000000D+00 E= 2.739518D+00
MO Center= 4.0D-10, -1.2D-10, 6.2D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.592940 1 Br s 75 -20.592940 2 Br s
14 9.101401 1 Br px 83 9.101401 2 Br px
41 -6.014760 1 Br dyy 43 -6.014760 1 Br dzz
110 6.014760 2 Br dyy 112 6.014760 2 Br dzz
5 -5.702910 1 Br s 74 5.702910 2 Br s
Vector 126 Occ=0.000000D+00 E= 2.818299D+00
MO Center= -1.4D-08, -1.0D-09, 6.9D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 30.350806 1 Br s 75 -30.350806 2 Br s
14 -17.312616 1 Br px 83 -17.312616 2 Br px
5 -11.154324 1 Br s 74 11.154324 2 Br s
41 -10.264383 1 Br dyy 43 -10.264383 1 Br dzz
110 10.264383 2 Br dyy 112 10.264383 2 Br dzz
Vector 127 Occ=0.000000D+00 E= 4.380446D+00
MO Center= 1.5D-10, -2.1D-09, -2.4D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.596992 1 Br px 83 -11.596993 2 Br px
11 6.234039 1 Br px 80 -6.234040 2 Br px
5 5.513056 1 Br s 74 5.513056 2 Br s
6 -5.437959 1 Br s 75 -5.437959 2 Br s
3 -4.651529 1 Br s 72 -4.651529 2 Br s
Vector 128 Occ=0.000000D+00 E= 4.403033D+00
MO Center= -3.2D-07, -6.7D-09, 3.1D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.010761 1 Br pz 85 26.010753 2 Br pz
13 13.887446 1 Br pz 82 13.887442 2 Br pz
52 -9.566067 1 Br fxxz 121 -9.566064 2 Br fxxz
57 -9.415389 1 Br fyyz 59 -9.415389 1 Br fzzz
126 -9.415387 2 Br fyyz 128 -9.415387 2 Br fzzz
Vector 129 Occ=0.000000D+00 E= 4.403033D+00
MO Center= -6.5D-08, 8.1D-09, 1.7D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.010758 1 Br py 84 26.010757 2 Br py
12 13.887444 1 Br py 81 13.887444 2 Br py
51 -9.566066 1 Br fxxy 120 -9.566066 2 Br fxxy
56 -9.415388 1 Br fyyy 58 -9.415388 1 Br fyzz
125 -9.415388 2 Br fyyy 127 -9.415388 2 Br fyzz
Vector 130 Occ=0.000000D+00 E= 4.449528D+00
MO Center= 3.2D-08, 2.3D-11, -6.4D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.593703 1 Br px 83 -28.593704 2 Br px
11 15.371381 1 Br px 80 -15.371381 2 Br px
50 -10.113216 1 Br fxxx 53 -10.131540 1 Br fxyy
55 -10.131540 1 Br fxzz 119 10.113217 2 Br fxxx
122 10.131541 2 Br fxyy 124 10.131541 2 Br fxzz
Vector 131 Occ=0.000000D+00 E= 4.481454D+00
MO Center= 3.3D-07, 1.1D-10, 3.8D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.774640 1 Br pz 85 -28.774648 2 Br pz
13 15.418071 1 Br pz 82 -15.418075 2 Br pz
57 -10.353434 1 Br fyyz 59 -10.353434 1 Br fzzz
126 10.353437 2 Br fyyz 128 10.353437 2 Br fzzz
52 -10.182079 1 Br fxxz 121 10.182082 2 Br fxxz
Vector 132 Occ=0.000000D+00 E= 4.481454D+00
MO Center= 5.9D-08, 6.8D-10, -1.9D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 28.774644 1 Br py 84 -28.774645 2 Br py
12 15.418072 1 Br py 81 -15.418073 2 Br py
56 -10.353435 1 Br fyyy 58 -10.353435 1 Br fyzz
125 10.353436 2 Br fyyy 127 10.353436 2 Br fyzz
51 -10.182080 1 Br fxxy 120 10.182081 2 Br fxxy
Vector 133 Occ=0.000000D+00 E= 4.633987D+00
MO Center= -9.3D-09, -2.4D-09, -2.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.455879 1 Br px 83 23.455879 2 Br px
11 12.611916 1 Br px 80 12.611916 2 Br px
50 -8.048110 1 Br fxxx 53 -8.082344 1 Br fxyy
55 -8.082344 1 Br fxzz 119 -8.048109 2 Br fxxx
122 -8.082344 2 Br fxyy 124 -8.082344 2 Br fxzz
Vector 134 Occ=0.000000D+00 E= 4.980537D+00
MO Center= -2.3D-08, 7.3D-11, 8.1D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.860019 1 Br px 83 26.860018 2 Br px
6 -16.598610 1 Br s 75 16.598610 2 Br s
11 14.557086 1 Br px 80 14.557085 2 Br px
20 9.636521 1 Br px 89 9.636521 2 Br px
7 -9.461992 1 Br s 53 -9.503595 1 Br fxyy
Vector 135 Occ=0.000000D+00 E= 9.330464D+00
MO Center= 9.5D-09, 4.4D-10, -3.9D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.693474 1 Br s 73 32.693475 2 Br s
6 29.120842 1 Br s 75 29.120842 2 Br s
3 25.362609 1 Br s 72 25.362609 2 Br s
5 -14.555413 1 Br s 74 -14.555413 2 Br s
38 -12.965151 1 Br dxx 41 -12.938377 1 Br dyy
Vector 136 Occ=0.000000D+00 E= 1.008277D+01
MO Center= -9.0D-09, 7.3D-10, -3.1D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 35.054740 1 Br s 73 -35.054740 2 Br s
3 27.572613 1 Br s 72 -27.572612 2 Br s
6 23.251253 1 Br s 75 -23.251253 2 Br s
38 -14.202212 1 Br dxx 107 14.202212 2 Br dxx
5 -13.881018 1 Br s 74 13.881018 2 Br s
Vector 137 Occ=0.000000D+00 E= 7.827456D+01
MO Center= 2.3D-09, 7.7D-14, -3.0D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 18.800893 1 Br s 72 18.800893 2 Br s
26 -11.295242 1 Br dxx 29 -11.294509 1 Br dyy
31 -11.294509 1 Br dzz 95 -11.295242 2 Br dxx
98 -11.294509 2 Br dyy 100 -11.294509 2 Br dzz
2 10.827506 1 Br s 71 10.827506 2 Br s
Vector 138 Occ=0.000000D+00 E= 7.837217D+01
MO Center= -2.4D-09, -1.7D-14, -2.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 19.145307 1 Br s 72 -19.145307 2 Br s
26 -11.318834 1 Br dxx 29 -11.312770 1 Br dyy
31 -11.312770 1 Br dzz 95 11.318834 2 Br dxx
98 11.312770 2 Br dyy 100 11.312770 2 Br dzz
2 10.933441 1 Br s 71 -10.933441 2 Br s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 741.420706832987 0.000000000000
0.000000000000 0.000000000000 741.420706832987
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000
1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -24.093055 -174.401765 -174.401765 324.710476
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 -27.513972 -13.756986 -13.756986 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -27.513972 -13.756986 -13.756986 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.153769 0.000000 0.000000 0.000590 0.000000 0.000000
2 Br 2.153769 0.000000 0.000000 -0.000590 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 379.49 |
----------------------------------------
| WALL | 0.05 | 380.17 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -5147.80335402 -3.4D-04 0.00059 0.00059 0.01971 0.03413 2435.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.27945 -0.00059
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 2436.6
Time prior to 1st pass: 2436.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253248
Stack Space remaining (MW): 62.26 62258412
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -5147.8033545434 -5.43D+03 2.21D-05 3.57D-06 2536.4
d= 0,ls=0.0,diis 2 -5147.8033549891 -4.46D-07 4.71D-06 3.92D-07 2636.3
Total DFT energy = -5147.803354989103
One electron energy = -7730.048185450909
Coulomb energy = 2480.116513926280
Exchange-Corr. energy = -182.009819510339
Nuclear repulsion energy = 284.138136045866
Numeric. integr. density = 70.000000130285
Total iterative time = 199.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.833300D+02
MO Center= 7.2D-03, 4.8D-17, 2.5D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -0.709707 2 Br s 1 0.705237 1 Br s
Vector 2 Occ=2.000000D+00 E=-4.833300D+02
MO Center= -7.2D-03, 4.7D-17, 2.7D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.709697 1 Br s 70 0.705228 2 Br s
Vector 3 Occ=2.000000D+00 E=-6.271423D+01
MO Center= 2.5D-04, -6.3D-14, -3.6D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.691283 1 Br s 71 -0.691436 2 Br s
6 -0.031267 1 Br s 75 0.031271 2 Br s
3 -0.030214 1 Br s 72 0.030221 2 Br s
Vector 4 Occ=2.000000D+00 E=-6.271423D+01
MO Center= -2.5D-04, -6.3D-14, -3.2D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.690786 1 Br s 71 0.690633 2 Br s
3 -0.032254 1 Br s 72 -0.032247 2 Br s
Vector 5 Occ=2.000000D+00 E=-5.649025D+01
MO Center= 9.4D-04, -1.7D-15, 7.4D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707049 1 Br px 77 0.707631 2 Br px
Vector 6 Occ=2.000000D+00 E=-5.649025D+01
MO Center= -9.4D-04, -1.3D-15, 7.3D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707518 1 Br px 77 -0.706936 2 Br px
Vector 7 Occ=2.000000D+00 E=-5.648510D+01
MO Center= 5.3D-03, -1.9D-15, -1.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.702069 1 Br pz 79 -0.705316 2 Br pz
9 -0.070087 1 Br py 78 0.070412 2 Br py
Vector 8 Occ=2.000000D+00 E=-5.648510D+01
MO Center= 5.3D-03, 5.2D-14, 5.2D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.702066 1 Br py 78 -0.705319 2 Br py
10 0.070088 1 Br pz 79 -0.070412 2 Br pz
Vector 9 Occ=2.000000D+00 E=-5.648510D+01
MO Center= -5.3D-03, -2.2D-15, -1.0D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.706664 1 Br pz 79 0.703411 2 Br pz
9 -0.054826 1 Br py 78 -0.054573 2 Br py
Vector 10 Occ=2.000000D+00 E=-5.648510D+01
MO Center= -5.3D-03, 5.1D-14, 3.9D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.706667 1 Br py 78 0.703407 2 Br py
10 0.054825 1 Br pz 79 0.054573 2 Br pz
Vector 11 Occ=2.000000D+00 E=-8.825501D+00
MO Center= 4.4D-05, -3.4D-12, -5.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.666903 1 Br s 72 0.666929 2 Br s
5 0.042995 1 Br s 74 0.042997 2 Br s
Vector 12 Occ=2.000000D+00 E=-8.825477D+00
MO Center= -4.4D-05, -3.4D-12, -5.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.669043 1 Br s 72 -0.669018 2 Br s
5 0.045724 1 Br s 74 -0.045722 2 Br s
Vector 13 Occ=2.000000D+00 E=-6.639182D+00
MO Center= 9.5D-06, -9.5D-13, -1.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.705808 1 Br px 80 -0.705814 2 Br px
14 0.034161 1 Br px 83 -0.034162 2 Br px
17 0.029001 1 Br px 86 -0.029002 2 Br px
Vector 14 Occ=2.000000D+00 E=-6.639072D+00
MO Center= -9.5D-06, -9.5D-13, -1.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.711426 1 Br px 80 0.711420 2 Br px
14 0.044119 1 Br px 83 0.044118 2 Br px
17 0.025406 1 Br px 86 0.025406 2 Br px
Vector 15 Occ=2.000000D+00 E=-6.622467D+00
MO Center= 1.3D-04, 1.6D-12, 3.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.691330 1 Br py 81 0.691411 2 Br py
13 0.123116 1 Br pz 82 0.123131 2 Br pz
18 0.028981 1 Br py 87 0.028984 2 Br py
15 0.025909 1 Br py 84 0.025912 2 Br py
Vector 16 Occ=2.000000D+00 E=-6.622467D+00
MO Center= 1.3D-04, -1.0D-12, -2.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.691330 1 Br pz 82 0.691411 2 Br pz
12 -0.123117 1 Br py 81 -0.123131 2 Br py
19 0.028981 1 Br pz 88 0.028984 2 Br pz
16 0.025909 1 Br pz 85 0.025912 2 Br pz
Vector 17 Occ=2.000000D+00 E=-6.622459D+00
MO Center= -1.3D-04, 1.6D-12, 3.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.693125 1 Br py 81 -0.693045 2 Br py
13 0.126830 1 Br pz 82 -0.126815 2 Br pz
15 0.030061 1 Br py 84 -0.030058 2 Br py
18 0.027687 1 Br py 87 -0.027684 2 Br py
Vector 18 Occ=2.000000D+00 E=-6.622459D+00
MO Center= -1.3D-04, -1.0D-12, -2.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.693126 1 Br pz 82 -0.693045 2 Br pz
12 -0.126830 1 Br py 81 0.126815 2 Br py
16 0.030061 1 Br pz 85 -0.030058 2 Br pz
19 0.027687 1 Br pz 88 -0.027684 2 Br pz
Vector 19 Occ=2.000000D+00 E=-2.725510D+00
MO Center= 4.9D-07, 1.3D-13, 9.5D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.683305 1 Br dxx 95 0.683306 2 Br dxx
29 -0.341766 1 Br dyy 31 -0.341766 1 Br dzz
98 -0.341766 2 Br dyy 100 -0.341766 2 Br dzz
32 0.057646 1 Br dxx 101 0.057646 2 Br dxx
35 -0.030604 1 Br dyy 37 -0.030604 1 Br dzz
Vector 20 Occ=2.000000D+00 E=-2.723399D+00
MO Center= -4.9D-07, 2.1D-13, 1.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.684365 1 Br dxx 95 -0.684365 2 Br dxx
29 -0.342247 1 Br dyy 31 -0.342247 1 Br dzz
98 0.342247 2 Br dyy 100 0.342247 2 Br dzz
32 0.056448 1 Br dxx 101 -0.056448 2 Br dxx
35 -0.030918 1 Br dyy 37 -0.030918 1 Br dzz
Vector 21 Occ=2.000000D+00 E=-2.720068D+00
MO Center= 1.7D-06, 6.0D-13, 2.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.139797 1 Br dxy 96 -1.139799 2 Br dxy
28 0.323089 1 Br dxz 97 -0.323090 2 Br dxz
33 0.096335 1 Br dxy 102 -0.096335 2 Br dxy
34 0.027307 1 Br dxz 103 -0.027307 2 Br dxz
Vector 22 Occ=2.000000D+00 E=-2.720068D+00
MO Center= 1.7D-06, -1.3D-13, 3.2D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.139797 1 Br dxz 97 -1.139799 2 Br dxz
27 -0.323089 1 Br dxy 96 0.323090 2 Br dxy
34 0.096335 1 Br dxz 103 -0.096335 2 Br dxz
33 -0.027307 1 Br dxy 102 0.027307 2 Br dxy
Vector 23 Occ=2.000000D+00 E=-2.719454D+00
MO Center= -1.7D-06, 5.2D-13, 2.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.134765 1 Br dxy 96 1.134763 2 Br dxy
28 0.342276 1 Br dxz 97 0.342275 2 Br dxz
33 0.095899 1 Br dxy 102 0.095899 2 Br dxy
34 0.028926 1 Br dxz 103 0.028926 2 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.719454D+00
MO Center= -1.7D-06, -9.1D-14, -4.7D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.134765 1 Br dxz 97 1.134763 2 Br dxz
27 -0.342276 1 Br dxy 96 -0.342275 2 Br dxy
34 0.095899 1 Br dxz 103 0.095899 2 Br dxz
33 -0.028926 1 Br dxy 102 -0.028926 2 Br dxy
Vector 25 Occ=2.000000D+00 E=-2.706282D+00
MO Center= 2.1D-05, 5.7D-13, 1.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185550 1 Br dyz 99 1.185572 2 Br dyz
36 0.098425 1 Br dyz 105 0.098427 2 Br dyz
Vector 26 Occ=2.000000D+00 E=-2.706282D+00
MO Center= 2.1D-05, 6.2D-13, 1.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592775 1 Br dyy 31 -0.592775 1 Br dzz
98 0.592786 2 Br dyy 100 -0.592786 2 Br dzz
35 0.049213 1 Br dyy 37 -0.049213 1 Br dzz
104 0.049214 2 Br dyy 106 -0.049214 2 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.706234D+00
MO Center= -2.1D-05, 5.6D-13, 1.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185611 1 Br dyz 99 -1.185589 2 Br dyz
36 0.098505 1 Br dyz 105 -0.098503 2 Br dyz
Vector 28 Occ=2.000000D+00 E=-2.706234D+00
MO Center= -2.1D-05, 6.1D-13, 1.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592806 1 Br dyy 31 -0.592806 1 Br dzz
98 -0.592795 2 Br dyy 100 0.592795 2 Br dzz
35 0.049253 1 Br dyy 37 -0.049253 1 Br dzz
104 -0.049252 2 Br dyy 106 0.049252 2 Br dzz
Vector 29 Occ=2.000000D+00 E=-8.796948D-01
MO Center= 3.5D-09, -4.9D-11, 2.8D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.429771 1 Br s 73 0.429771 2 Br s
6 0.260445 1 Br s 75 0.260445 2 Br s
5 0.160277 1 Br s 74 0.160277 2 Br s
14 0.060949 1 Br px 83 -0.060949 2 Br px
17 0.040408 1 Br px 86 -0.040408 2 Br px
Vector 30 Occ=2.000000D+00 E=-7.539776D-01
MO Center= -2.6D-09, -5.1D-11, 8.7D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.462802 1 Br s 73 -0.462802 2 Br s
6 0.337611 1 Br s 75 -0.337611 2 Br s
5 0.182476 1 Br s 74 -0.182476 2 Br s
7 0.088258 1 Br s 76 -0.088258 2 Br s
14 -0.033431 1 Br px 38 -0.033273 1 Br dxx
Vector 31 Occ=2.000000D+00 E=-4.435178D-01
MO Center= 3.2D-10, -1.7D-11, 1.0D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.291046 1 Br px 83 -0.291046 2 Br px
17 0.232935 1 Br px 86 -0.232935 2 Br px
4 -0.115867 1 Br s 73 -0.115867 2 Br s
20 0.106541 1 Br px 89 -0.106541 2 Br px
6 -0.079600 1 Br s 75 -0.079600 2 Br s
Vector 32 Occ=2.000000D+00 E=-3.824633D-01
MO Center= 5.1D-09, 5.4D-11, -3.4D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.316555 1 Br py 84 0.316555 2 Br py
18 0.228290 1 Br py 87 0.228290 2 Br py
21 0.151108 1 Br py 90 0.151108 2 Br py
61 0.053400 1 Br fxxy 130 0.053400 2 Br fxxy
12 -0.052418 1 Br py 39 0.052224 1 Br dxy
Vector 33 Occ=2.000000D+00 E=-3.824633D-01
MO Center= 5.3D-09, -3.7D-11, -1.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.316555 1 Br pz 85 0.316555 2 Br pz
19 0.228290 1 Br pz 88 0.228290 2 Br pz
22 0.151108 1 Br pz 91 0.151108 2 Br pz
62 0.053400 1 Br fxxz 131 0.053400 2 Br fxxz
13 -0.052418 1 Br pz 40 0.052224 1 Br dxz
Vector 34 Occ=2.000000D+00 E=-2.985573D-01
MO Center= -4.9D-09, 7.9D-11, -8.1D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333028 1 Br py 84 -0.333028 2 Br py
18 0.259130 1 Br py 87 -0.259130 2 Br py
21 0.203518 1 Br py 90 -0.203518 2 Br py
12 -0.062583 1 Br py 81 0.062583 2 Br py
61 0.045749 1 Br fxxy 130 -0.045749 2 Br fxxy
Vector 35 Occ=2.000000D+00 E=-2.985573D-01
MO Center= -5.0D-09, -1.8D-11, -1.5D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333028 1 Br pz 85 -0.333028 2 Br pz
19 0.259130 1 Br pz 88 -0.259130 2 Br pz
22 0.203518 1 Br pz 91 -0.203518 2 Br pz
13 -0.062583 1 Br pz 82 0.062583 2 Br pz
62 0.045749 1 Br fxxz 131 -0.045749 2 Br fxxz
Vector 36 Occ=0.000000D+00 E=-1.307287D-01
MO Center= -4.2D-10, -2.4D-11, -1.3D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.365837 1 Br px 83 0.365837 2 Br px
20 0.275519 1 Br px 89 0.275519 2 Br px
17 0.254613 1 Br px 86 0.254613 2 Br px
6 0.187891 1 Br s 75 -0.187891 2 Br s
7 0.182569 1 Br s 76 -0.182569 2 Br s
Vector 37 Occ=0.000000D+00 E= 1.188572D-02
MO Center= 3.0D-08, -4.3D-09, -6.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.866801 1 Br s 76 1.866801 2 Br s
6 0.603824 1 Br s 75 0.603824 2 Br s
44 -0.519458 1 Br dxx 113 -0.519458 2 Br dxx
5 -0.481799 1 Br s 74 -0.481799 2 Br s
47 -0.475954 1 Br dyy 49 -0.475954 1 Br dzz
Vector 38 Occ=0.000000D+00 E= 3.742990D-02
MO Center= -1.4D-09, 3.8D-10, -2.9D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.721740 1 Br s 76 -2.721740 2 Br s
23 1.762481 1 Br px 92 1.762481 2 Br px
44 0.346624 1 Br dxx 113 -0.346624 2 Br dxx
14 -0.343445 1 Br px 83 -0.343445 2 Br px
20 0.298742 1 Br px 89 0.298742 2 Br px
Vector 39 Occ=0.000000D+00 E= 4.915355D-02
MO Center= 2.5D-08, 1.7D-09, -1.2D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.772088 1 Br py 93 0.772088 2 Br py
15 -0.666385 1 Br py 84 -0.666386 2 Br py
21 -0.608451 1 Br py 90 -0.608451 2 Br py
12 -0.310028 1 Br py 81 -0.310028 2 Br py
66 0.302908 1 Br fyyy 68 0.302908 1 Br fyzz
Vector 40 Occ=0.000000D+00 E= 4.915355D-02
MO Center= 1.9D-07, -3.3D-09, 3.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.772088 1 Br pz 94 0.772088 2 Br pz
16 -0.666385 1 Br pz 85 -0.666386 2 Br pz
22 -0.608451 1 Br pz 91 -0.608451 2 Br pz
13 -0.310027 1 Br pz 82 -0.310028 2 Br pz
67 0.302908 1 Br fyyz 69 0.302908 1 Br fzzz
Vector 41 Occ=0.000000D+00 E= 5.882281D-02
MO Center= -2.5D-08, 3.5D-09, 1.6D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.206257 1 Br px 92 -1.206257 2 Br px
14 -0.534497 1 Br px 83 0.534497 2 Br px
20 -0.499834 1 Br px 89 0.499834 2 Br px
63 0.274447 1 Br fxyy 65 0.274447 1 Br fxzz
132 -0.274447 2 Br fxyy 134 -0.274447 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 7.616583D-02
MO Center= -2.4D-08, -3.7D-10, -7.3D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.735034 1 Br py 93 -1.735034 2 Br py
21 -0.771917 1 Br py 90 0.771917 2 Br py
15 -0.685268 1 Br py 84 0.685268 2 Br py
61 0.337759 1 Br fxxy 130 -0.337759 2 Br fxxy
66 0.324951 1 Br fyyy 68 0.324951 1 Br fyzz
Vector 43 Occ=0.000000D+00 E= 7.616583D-02
MO Center= -1.8D-07, 5.0D-11, 3.0D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.735034 1 Br pz 94 -1.735034 2 Br pz
22 -0.771917 1 Br pz 91 0.771917 2 Br pz
16 -0.685268 1 Br pz 85 0.685268 2 Br pz
62 0.337759 1 Br fxxz 131 -0.337759 2 Br fxxz
67 0.324951 1 Br fyyz 69 0.324951 1 Br fzzz
Vector 44 Occ=0.000000D+00 E= 1.273314D-01
MO Center= -1.5D-08, -2.8D-09, 3.0D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.987533 1 Br s 76 -11.987533 2 Br s
23 3.340681 1 Br px 92 3.340681 2 Br px
6 -1.488504 1 Br s 75 1.488504 2 Br s
44 -1.435224 1 Br dxx 113 1.435224 2 Br dxx
47 -1.175767 1 Br dyy 49 -1.175767 1 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.334562D-01
MO Center= 3.0D-09, 1.8D-09, 2.2D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.966583 1 Br dyz 117 0.966583 2 Br dyz
36 0.149777 1 Br dyz 105 0.149777 2 Br dyz
30 -0.127907 1 Br dyz 99 -0.127907 2 Br dyz
42 0.052873 1 Br dyz 111 0.052873 2 Br dyz
64 0.032848 1 Br fxyz 133 -0.032848 2 Br fxyz
Vector 46 Occ=0.000000D+00 E= 1.334562D-01
MO Center= 1.8D-09, -2.7D-10, 1.1D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.483291 1 Br dyy 49 -0.483291 1 Br dzz
116 0.483291 2 Br dyy 118 -0.483291 2 Br dzz
35 0.074888 1 Br dyy 37 -0.074888 1 Br dzz
104 0.074888 2 Br dyy 106 -0.074888 2 Br dzz
29 -0.063953 1 Br dyy 31 0.063953 1 Br dzz
Vector 47 Occ=0.000000D+00 E= 1.537082D-01
MO Center= 2.3D-09, 6.4D-11, 1.5D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.902562 1 Br dxy 114 -0.902562 2 Br dxy
21 -0.355906 1 Br py 90 -0.355906 2 Br py
39 0.185393 1 Br dxy 108 -0.185393 2 Br dxy
15 -0.183572 1 Br py 84 -0.183572 2 Br py
33 0.175571 1 Br dxy 102 -0.175571 2 Br dxy
Vector 48 Occ=0.000000D+00 E= 1.537082D-01
MO Center= 7.1D-09, 1.6D-10, 7.5D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.902562 1 Br dxz 115 -0.902562 2 Br dxz
22 -0.355906 1 Br pz 91 -0.355906 2 Br pz
40 0.185393 1 Br dxz 109 -0.185393 2 Br dxz
16 -0.183572 1 Br pz 85 -0.183572 2 Br pz
34 0.175571 1 Br dxz 103 -0.175571 2 Br dxz
Vector 49 Occ=0.000000D+00 E= 2.185020D-01
MO Center= 2.6D-09, 2.9D-09, -1.9D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.601251 1 Br s 7 2.603196 1 Br s
75 2.601251 2 Br s 76 2.603196 2 Br s
47 -1.593788 1 Br dyy 49 -1.593788 1 Br dzz
116 -1.593788 2 Br dyy 118 -1.593788 2 Br dzz
23 1.054546 1 Br px 92 -1.054546 2 Br px
Vector 50 Occ=0.000000D+00 E= 2.239730D-01
MO Center= -1.8D-09, -1.1D-09, 1.0D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.735220 1 Br dyy 49 -0.735220 1 Br dzz
116 -0.735220 2 Br dyy 118 0.735220 2 Br dzz
35 0.085556 1 Br dyy 37 -0.085556 1 Br dzz
104 -0.085556 2 Br dyy 106 0.085556 2 Br dzz
29 -0.067120 1 Br dyy 31 0.067120 1 Br dzz
Vector 51 Occ=0.000000D+00 E= 2.239731D-01
MO Center= -2.9D-09, -1.8D-09, 2.6D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.470440 1 Br dyz 117 -1.470440 2 Br dyz
36 0.171112 1 Br dyz 105 -0.171112 2 Br dyz
30 -0.134239 1 Br dyz 99 0.134239 2 Br dyz
54 -0.029665 1 Br fxyz 123 -0.029665 2 Br fxyz
64 -0.025807 1 Br fxyz 133 -0.025807 2 Br fxyz
Vector 52 Occ=0.000000D+00 E= 2.372721D-01
MO Center= 5.3D-08, -1.2D-09, -1.1D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.713640 1 Br s 75 3.713640 2 Br s
7 2.432333 1 Br s 76 2.432333 2 Br s
44 -1.849668 1 Br dxx 113 -1.849668 2 Br dxx
20 1.312738 1 Br px 89 -1.312738 2 Br px
47 -1.162506 1 Br dyy 49 -1.162506 1 Br dzz
Vector 53 Occ=0.000000D+00 E= 2.667334D-01
MO Center= -4.6D-08, 2.8D-09, -1.1D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.187196 1 Br dxx 113 -4.187196 2 Br dxx
20 4.020951 1 Br px 89 4.020951 2 Br px
6 2.497473 1 Br s 75 -2.497473 2 Br s
23 1.157740 1 Br px 92 1.157740 2 Br px
60 1.032319 1 Br fxxx 129 1.032319 2 Br fxxx
Vector 54 Occ=0.000000D+00 E= 2.925000D-01
MO Center= 9.0D-08, -2.0D-09, -7.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.882384 1 Br dxy 114 1.882384 2 Br dxy
15 -1.440577 1 Br py 24 1.436019 1 Br py
84 1.440578 2 Br py 93 -1.436019 2 Br py
21 -1.330839 1 Br py 90 1.330839 2 Br py
61 1.091824 1 Br fxxy 130 -1.091824 2 Br fxxy
Vector 55 Occ=0.000000D+00 E= 2.925000D-01
MO Center= 4.7D-07, 4.3D-10, -1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.882384 1 Br dxz 115 1.882384 2 Br dxz
16 -1.440577 1 Br pz 25 1.436019 1 Br pz
85 1.440578 2 Br pz 94 -1.436019 2 Br pz
22 -1.330839 1 Br pz 91 1.330840 2 Br pz
62 1.091823 1 Br fxxz 131 -1.091824 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 2.962013D-01
MO Center= -9.2D-08, 1.0D-09, -7.1D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.651039 1 Br py 90 2.651039 2 Br py
15 2.352468 1 Br py 84 2.352467 2 Br py
61 -1.596819 1 Br fxxy 130 -1.596818 2 Br fxxy
66 -1.570282 1 Br fyyy 68 -1.570282 1 Br fyzz
135 -1.570282 2 Br fyyy 137 -1.570282 2 Br fyzz
Vector 57 Occ=0.000000D+00 E= 2.962013D-01
MO Center= -4.9D-07, -7.1D-10, 3.8D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.651039 1 Br pz 91 2.651038 2 Br pz
16 2.352468 1 Br pz 85 2.352467 2 Br pz
62 -1.596819 1 Br fxxz 131 -1.596818 2 Br fxxz
67 -1.570282 1 Br fyyz 69 -1.570282 1 Br fzzz
136 -1.570282 2 Br fyyz 138 -1.570281 2 Br fzzz
Vector 58 Occ=0.000000D+00 E= 3.472391D-01
MO Center= -3.3D-09, 2.9D-09, 5.0D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.019679 1 Br s 76 -15.019679 2 Br s
23 3.067463 1 Br px 92 3.067463 2 Br px
47 -2.885503 1 Br dyy 49 -2.885503 1 Br dzz
116 2.885503 2 Br dyy 118 2.885503 2 Br dzz
44 -2.294111 1 Br dxx 113 2.294111 2 Br dxx
Vector 59 Occ=0.000000D+00 E= 3.829153D-01
MO Center= 6.0D-09, -8.8D-11, 1.5D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.004978 1 Br pz 91 -4.004978 2 Br pz
46 2.761080 1 Br dxz 115 2.761080 2 Br dxz
16 1.994803 1 Br pz 85 -1.994803 2 Br pz
67 -1.544567 1 Br fyyz 69 -1.544566 1 Br fzzz
136 1.544567 2 Br fyyz 138 1.544566 2 Br fzzz
Vector 60 Occ=0.000000D+00 E= 3.829153D-01
MO Center= -1.4D-09, -2.9D-09, -4.1D-10, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.004978 1 Br py 90 -4.004978 2 Br py
45 2.761080 1 Br dxy 114 2.761080 2 Br dxy
15 1.994803 1 Br py 84 -1.994803 2 Br py
66 -1.544566 1 Br fyyy 68 -1.544567 1 Br fyzz
135 1.544566 2 Br fyyy 137 1.544567 2 Br fyzz
Vector 61 Occ=0.000000D+00 E= 3.889390D-01
MO Center= 3.5D-11, 1.8D-10, 3.8D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.917037 1 Br px 89 -2.917037 2 Br px
14 1.950407 1 Br px 83 -1.950407 2 Br px
6 -1.851822 1 Br s 75 -1.851822 2 Br s
63 -1.739783 1 Br fxyy 65 -1.739783 1 Br fxzz
132 1.739783 2 Br fxyy 134 1.739783 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.066168D-01
MO Center= 1.8D-09, 3.5D-11, 7.5D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.375766 1 Br dxy 45 -1.371229 1 Br dxy
108 -1.375766 2 Br dxy 114 1.371229 2 Br dxy
61 0.286389 1 Br fxxy 130 0.286389 2 Br fxxy
21 0.283126 1 Br py 90 0.283126 2 Br py
27 -0.200911 1 Br dxy 96 0.200911 2 Br dxy
Vector 63 Occ=0.000000D+00 E= 5.066168D-01
MO Center= 2.7D-09, 1.5D-11, 4.4D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.375766 1 Br dxz 46 -1.371229 1 Br dxz
109 -1.375766 2 Br dxz 115 1.371229 2 Br dxz
62 0.286389 1 Br fxxz 131 0.286389 2 Br fxxz
22 0.283126 1 Br pz 91 0.283126 2 Br pz
28 -0.200911 1 Br dxz 97 0.200911 2 Br dxz
Vector 64 Occ=0.000000D+00 E= 5.489415D-01
MO Center= 1.4D-08, 2.6D-09, -9.6D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.385740 1 Br px 89 24.385740 2 Br px
6 16.303848 1 Br s 75 -16.303848 2 Br s
44 12.138679 1 Br dxx 113 -12.138679 2 Br dxx
63 -3.068119 1 Br fxyy 65 -3.068119 1 Br fxzz
132 -3.068119 2 Br fxyy 134 -3.068119 2 Br fxzz
Vector 65 Occ=0.000000D+00 E= 5.579371D-01
MO Center= 5.7D-09, 4.9D-10, 6.0D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.501326 1 Br dyz 111 1.501326 2 Br dyz
48 -1.132441 1 Br dyz 117 -1.132441 2 Br dyz
64 0.714201 1 Br fxyz 133 -0.714201 2 Br fxyz
30 -0.220951 1 Br dyz 99 -0.220951 2 Br dyz
36 0.077826 1 Br dyz 105 0.077826 2 Br dyz
Vector 66 Occ=0.000000D+00 E= 5.579373D-01
MO Center= 7.3D-09, 2.4D-11, 2.9D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.750663 1 Br dyy 43 -0.750663 1 Br dzz
110 0.750663 2 Br dyy 112 -0.750663 2 Br dzz
47 -0.566220 1 Br dyy 49 0.566220 1 Br dzz
116 -0.566220 2 Br dyy 118 0.566220 2 Br dzz
63 0.357102 1 Br fxyy 65 -0.357102 1 Br fxzz
Vector 67 Occ=0.000000D+00 E= 5.693901D-01
MO Center= -1.3D-08, -4.1D-10, -4.5D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.521761 1 Br px 83 -1.521761 2 Br px
44 -1.247530 1 Br dxx 113 -1.247530 2 Br dxx
38 0.952118 1 Br dxx 107 0.952118 2 Br dxx
6 0.907354 1 Br s 75 0.907355 2 Br s
11 0.887583 1 Br px 80 -0.887583 2 Br px
Vector 68 Occ=0.000000D+00 E= 6.228164D-01
MO Center= -5.0D-09, -1.7D-10, 5.9D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.667824 1 Br dyz 111 -1.667824 2 Br dyz
48 -1.619542 1 Br dyz 117 1.619542 2 Br dyz
30 -0.250856 1 Br dyz 99 0.250856 2 Br dyz
64 -0.144699 1 Br fxyz 133 -0.144699 2 Br fxyz
36 0.115860 1 Br dyz 105 -0.115860 2 Br dyz
Vector 69 Occ=0.000000D+00 E= 6.228166D-01
MO Center= -6.5D-09, -1.5D-10, 1.8D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.833912 1 Br dyy 43 -0.833912 1 Br dzz
110 -0.833912 2 Br dyy 112 0.833912 2 Br dzz
47 -0.809771 1 Br dyy 49 0.809771 1 Br dzz
116 0.809771 2 Br dyy 118 -0.809771 2 Br dzz
29 -0.125428 1 Br dyy 31 0.125428 1 Br dzz
Vector 70 Occ=0.000000D+00 E= 6.909852D-01
MO Center= -1.2D-09, -4.8D-10, -6.4D-12, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.011391 1 Br dxy 114 3.011391 2 Br dxy
39 -1.555383 1 Br dxy 108 -1.555383 2 Br dxy
61 1.368417 1 Br fxxy 130 -1.368417 2 Br fxxy
15 -1.352165 1 Br py 84 1.352165 2 Br py
12 -0.707696 1 Br py 81 0.707696 2 Br py
Vector 71 Occ=0.000000D+00 E= 6.909852D-01
MO Center= -1.8D-09, -6.5D-12, 9.6D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.011391 1 Br dxz 115 3.011391 2 Br dxz
40 -1.555383 1 Br dxz 109 -1.555383 2 Br dxz
62 1.368417 1 Br fxxz 131 -1.368417 2 Br fxxz
16 -1.352165 1 Br pz 85 1.352165 2 Br pz
13 -0.707696 1 Br pz 82 0.707696 2 Br pz
Vector 72 Occ=0.000000D+00 E= 7.042581D-01
MO Center= 4.0D-11, 1.5D-11, -3.3D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.457295 1 Br fxyz 133 -2.457295 2 Br fxyz
42 -0.529653 1 Br dyz 111 -0.529653 2 Br dyz
54 -0.242174 1 Br fxyz 123 0.242174 2 Br fxyz
48 0.187901 1 Br dyz 117 0.187901 2 Br dyz
30 0.087237 1 Br dyz 99 0.087237 2 Br dyz
Vector 73 Occ=0.000000D+00 E= 7.042582D-01
MO Center= -1.3D-10, -1.9D-11, 6.7D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.228647 1 Br fxyy 65 -1.228647 1 Br fxzz
132 -1.228647 2 Br fxyy 134 1.228647 2 Br fxzz
41 -0.264827 1 Br dyy 43 0.264827 1 Br dzz
110 -0.264827 2 Br dyy 112 0.264827 2 Br dzz
53 -0.121087 1 Br fxyy 55 0.121087 1 Br fxzz
Vector 74 Occ=0.000000D+00 E= 7.223989D-01
MO Center= 2.2D-09, 2.3D-11, -4.3D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.396690 1 Br fyzz 137 1.396690 2 Br fyzz
67 -1.083870 1 Br fyyz 136 -1.083870 2 Br fyyz
66 -0.465568 1 Br fyyy 135 -0.465568 2 Br fyyy
69 0.361293 1 Br fzzz 138 0.361293 2 Br fzzz
58 -0.194529 1 Br fyzz 127 -0.194529 2 Br fyzz
Vector 75 Occ=0.000000D+00 E= 7.223989D-01
MO Center= 2.2D-09, 6.1D-11, -4.8D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.396690 1 Br fyyz 136 1.396690 2 Br fyyz
68 1.083870 1 Br fyzz 137 1.083870 2 Br fyzz
69 -0.465568 1 Br fzzz 138 -0.465568 2 Br fzzz
66 -0.361293 1 Br fyyy 135 -0.361293 2 Br fyyy
57 -0.194529 1 Br fyyz 126 -0.194529 2 Br fyyz
Vector 76 Occ=0.000000D+00 E= 7.294072D-01
MO Center= 2.3D-09, 1.0D-09, 8.3D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.701519 1 Br s 76 -3.701519 2 Br s
14 -2.989292 1 Br px 83 -2.989292 2 Br px
60 2.966445 1 Br fxxx 129 2.966445 2 Br fxxx
6 -2.053377 1 Br s 75 2.053378 2 Br s
11 -1.517906 1 Br px 80 -1.517906 2 Br px
Vector 77 Occ=0.000000D+00 E= 8.267414D-01
MO Center= -2.2D-09, 2.9D-11, -4.1D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.536032 1 Br fyzz 137 -1.536032 2 Br fyzz
67 1.154797 1 Br fyyz 136 -1.154797 2 Br fyyz
66 -0.512017 1 Br fyyy 135 0.512017 2 Br fyyy
69 -0.384937 1 Br fzzz 138 0.384937 2 Br fzzz
58 -0.176030 1 Br fyzz 127 0.176030 2 Br fyzz
Vector 78 Occ=0.000000D+00 E= 8.267414D-01
MO Center= -2.2D-09, 6.6D-12, -5.9D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.536032 1 Br fyyz 136 -1.536032 2 Br fyyz
68 -1.154797 1 Br fyzz 137 1.154797 2 Br fyzz
69 -0.512017 1 Br fzzz 138 0.512017 2 Br fzzz
66 0.384937 1 Br fyyy 135 -0.384937 2 Br fyyy
57 -0.176030 1 Br fyyz 126 0.176030 2 Br fyyz
Vector 79 Occ=0.000000D+00 E= 8.481555D-01
MO Center= -6.7D-09, 1.4D-08, 3.3D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 18.244895 1 Br s 75 18.244894 2 Br s
5 -5.403737 1 Br s 74 -5.403737 2 Br s
38 -4.375215 1 Br dxx 107 -4.375215 2 Br dxx
41 -4.295017 1 Br dyy 43 -4.295017 1 Br dzz
110 -4.295017 2 Br dyy 112 -4.295017 2 Br dzz
Vector 80 Occ=0.000000D+00 E= 8.966746D-01
MO Center= -4.7D-09, -3.9D-10, -2.1D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.842104 1 Br pz 85 2.842104 2 Br pz
62 -2.816599 1 Br fxxz 131 -2.816599 2 Br fxxz
13 1.466112 1 Br pz 82 1.466111 2 Br pz
22 1.052939 1 Br pz 91 1.052938 2 Br pz
40 0.914543 1 Br dxz 109 -0.914543 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 8.966746D-01
MO Center= -1.1D-09, -2.8D-09, 4.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.842104 1 Br py 84 2.842104 2 Br py
61 -2.816599 1 Br fxxy 130 -2.816599 2 Br fxxy
12 1.466111 1 Br py 81 1.466111 2 Br py
21 1.052938 1 Br py 90 1.052938 2 Br py
39 0.914543 1 Br dxy 108 -0.914543 2 Br dxy
Vector 82 Occ=0.000000D+00 E= 9.349605D-01
MO Center= -1.8D-07, 3.0D-09, -2.8D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.926252 1 Br pz 85 6.926251 2 Br pz
67 -3.706626 1 Br fyyz 69 -3.706624 1 Br fzzz
136 -3.706625 2 Br fyyz 138 -3.706624 2 Br fzzz
13 3.654853 1 Br pz 82 3.654852 2 Br pz
22 2.812497 1 Br pz 91 2.812496 2 Br pz
Vector 83 Occ=0.000000D+00 E= 9.349605D-01
MO Center= -2.0D-08, -1.4D-08, -3.0D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.926251 1 Br py 84 6.926251 2 Br py
66 -3.706624 1 Br fyyy 68 -3.706625 1 Br fyzz
135 -3.706624 2 Br fyyy 137 -3.706625 2 Br fyzz
12 3.654853 1 Br py 81 3.654853 2 Br py
21 2.812496 1 Br py 90 2.812496 2 Br py
Vector 84 Occ=0.000000D+00 E= 9.481680D-01
MO Center= -1.9D-08, 8.0D-10, -1.3D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.556462 1 Br px 83 -6.556462 2 Br px
63 -4.556692 1 Br fxyy 65 -4.556692 1 Br fxzz
132 4.556692 2 Br fxyy 134 4.556692 2 Br fxzz
20 4.008330 1 Br px 89 -4.008330 2 Br px
11 3.465656 1 Br px 80 -3.465656 2 Br px
Vector 85 Occ=0.000000D+00 E= 9.783845D-01
MO Center= 1.4D-08, 9.3D-09, 1.4D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.348688 1 Br s 76 -11.348688 2 Br s
6 6.398876 1 Br s 75 -6.398876 2 Br s
38 -3.933702 1 Br dxx 107 3.933702 2 Br dxx
47 -3.543223 1 Br dyy 49 -3.543223 1 Br dzz
116 3.543223 2 Br dyy 118 3.543223 2 Br dzz
Vector 86 Occ=0.000000D+00 E= 9.887130D-01
MO Center= 1.9D-07, -6.0D-10, -1.6D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.335681 1 Br pz 85 -7.335682 2 Br pz
22 4.418827 1 Br pz 91 -4.418827 2 Br pz
67 -4.119326 1 Br fyyz 69 -4.119324 1 Br fzzz
136 4.119327 2 Br fyyz 138 4.119325 2 Br fzzz
13 3.864408 1 Br pz 82 -3.864409 2 Br pz
Vector 87 Occ=0.000000D+00 E= 9.887130D-01
MO Center= 1.8D-08, -9.0D-09, 1.1D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.335681 1 Br py 84 -7.335682 2 Br py
21 4.418827 1 Br py 90 -4.418827 2 Br py
66 -4.119324 1 Br fyyy 68 -4.119326 1 Br fyzz
135 4.119325 2 Br fyyy 137 4.119326 2 Br fyzz
12 3.864408 1 Br py 81 -3.864408 2 Br py
Vector 88 Occ=0.000000D+00 E= 9.954420D-01
MO Center= -9.2D-10, 1.0D-09, -1.8D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.952520 1 Br fxyz 133 3.952520 2 Br fxyz
48 0.587723 1 Br dyz 117 -0.587723 2 Br dyz
54 -0.370970 1 Br fxyz 123 -0.370970 2 Br fxyz
36 0.042038 1 Br dyz 105 -0.042038 2 Br dyz
42 0.035351 1 Br dyz 111 -0.035351 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 9.954421D-01
MO Center= -1.0D-09, 3.3D-10, -5.6D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.976260 1 Br fxyy 65 -1.976260 1 Br fxzz
132 1.976260 2 Br fxyy 134 -1.976260 2 Br fxzz
47 0.293862 1 Br dyy 49 -0.293862 1 Br dzz
116 -0.293862 2 Br dyy 118 0.293862 2 Br dzz
53 -0.185485 1 Br fxyy 55 0.185485 1 Br fxzz
Vector 90 Occ=0.000000D+00 E= 1.160876D+00
MO Center= 4.6D-08, -4.9D-10, -5.6D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.966478 1 Br px 83 -3.966477 2 Br px
60 -2.341267 1 Br fxxx 129 2.341267 2 Br fxxx
6 2.215957 1 Br s 75 2.215956 2 Br s
11 2.051905 1 Br px 80 -2.051904 2 Br px
44 -1.437755 1 Br dxx 113 -1.437756 2 Br dxx
Vector 91 Occ=0.000000D+00 E= 1.177647D+00
MO Center= -3.6D-08, 7.5D-10, -6.4D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 19.131450 1 Br px 89 19.131450 2 Br px
6 13.390369 1 Br s 75 -13.390370 2 Br s
44 8.635176 1 Br dxx 113 -8.635176 2 Br dxx
14 5.583051 1 Br px 83 5.583052 2 Br px
63 -5.542265 1 Br fxyy 65 -5.542265 1 Br fxzz
Vector 92 Occ=0.000000D+00 E= 1.243559D+00
MO Center= -4.4D-10, -4.5D-11, 6.4D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.019738 1 Br fxxy 130 -5.019738 2 Br fxxy
45 2.288338 1 Br dxy 114 2.288338 2 Br dxy
15 -2.075542 1 Br py 84 2.075542 2 Br py
39 1.251342 1 Br dxy 108 1.251342 2 Br dxy
12 -1.113096 1 Br py 81 1.113096 2 Br py
Vector 93 Occ=0.000000D+00 E= 1.243559D+00
MO Center= -3.7D-10, 8.3D-12, 7.1D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.019738 1 Br fxxz 131 -5.019738 2 Br fxxz
46 2.288338 1 Br dxz 115 2.288338 2 Br dxz
16 -2.075542 1 Br pz 85 2.075542 2 Br pz
40 1.251342 1 Br dxz 109 1.251342 2 Br dxz
13 -1.113096 1 Br pz 82 1.113096 2 Br pz
Vector 94 Occ=0.000000D+00 E= 1.486452D+00
MO Center= 2.9D-09, 9.8D-10, 1.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.489657 1 Br s 75 -7.489657 2 Br s
38 -7.048724 1 Br dxx 107 7.048724 2 Br dxx
60 -4.761374 1 Br fxxx 129 -4.761374 2 Br fxxx
5 -3.607752 1 Br s 74 3.607753 2 Br s
41 -3.518676 1 Br dyy 43 -3.518676 1 Br dzz
Vector 95 Occ=0.000000D+00 E= 1.571359D+00
MO Center= -5.4D-09, 1.7D-09, 1.8D-08, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.977119 1 Br s 75 43.977118 2 Br s
5 -13.237476 1 Br s 74 -13.237475 2 Br s
38 -12.883539 1 Br dxx 107 -12.883539 2 Br dxx
41 -12.763048 1 Br dyy 43 -12.763048 1 Br dzz
110 -12.763048 2 Br dyy 112 -12.763048 2 Br dzz
Vector 96 Occ=0.000000D+00 E= 1.933192D+00
MO Center= 6.8D-09, -1.0D-09, -2.9D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.921102 1 Br dyz 105 1.921102 2 Br dyz
42 -1.798770 1 Br dyz 111 -1.798770 2 Br dyz
48 0.655538 1 Br dyz 117 0.655538 2 Br dyz
30 -0.568592 1 Br dyz 99 -0.568592 2 Br dyz
54 0.126583 1 Br fxyz 123 -0.126583 2 Br fxyz
Vector 97 Occ=0.000000D+00 E= 1.933192D+00
MO Center= -4.3D-09, -4.1D-10, -8.9D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.960551 1 Br dyy 37 -0.960551 1 Br dzz
104 0.960551 2 Br dyy 106 -0.960551 2 Br dzz
41 -0.899385 1 Br dyy 43 0.899385 1 Br dzz
110 -0.899385 2 Br dyy 112 0.899385 2 Br dzz
47 0.327769 1 Br dyy 49 -0.327769 1 Br dzz
Vector 98 Occ=0.000000D+00 E= 1.961711D+00
MO Center= 3.2D-09, 3.5D-10, 5.0D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.375022 1 Br py 84 2.375022 2 Br py
61 -2.268375 1 Br fxxy 130 -2.268375 2 Br fxxy
39 1.432583 1 Br dxy 108 -1.432583 2 Br dxy
12 1.366554 1 Br py 81 1.366554 2 Br py
33 -1.339199 1 Br dxy 102 1.339199 2 Br dxy
Vector 99 Occ=0.000000D+00 E= 1.961711D+00
MO Center= 5.4D-09, 1.5D-10, 1.4D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.375022 1 Br pz 85 2.375022 2 Br pz
62 -2.268375 1 Br fxxz 131 -2.268375 2 Br fxxz
40 1.432583 1 Br dxz 109 -1.432583 2 Br dxz
13 1.366554 1 Br pz 82 1.366554 2 Br pz
34 -1.339199 1 Br dxz 103 1.339199 2 Br dxz
Vector 100 Occ=0.000000D+00 E= 1.980460D+00
MO Center= 8.0D-09, 8.2D-10, 2.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.884273 1 Br fyzz 127 1.884273 2 Br fyzz
57 -1.491186 1 Br fyyz 126 -1.491186 2 Br fyyz
68 -1.177447 1 Br fyzz 137 -1.177447 2 Br fyzz
67 0.931814 1 Br fyyz 136 0.931814 2 Br fyyz
56 -0.628082 1 Br fyyy 125 -0.628082 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 1.980460D+00
MO Center= 8.2D-09, -2.5D-10, 2.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.884273 1 Br fyyz 126 1.884273 2 Br fyyz
58 1.491186 1 Br fyzz 127 1.491186 2 Br fyzz
67 -1.177447 1 Br fyyz 136 -1.177447 2 Br fyyz
68 -0.931814 1 Br fyzz 137 -0.931814 2 Br fyzz
59 -0.628082 1 Br fzzz 128 -0.628082 2 Br fzzz
Vector 102 Occ=0.000000D+00 E= 1.987795D+00
MO Center= 7.3D-09, -1.6D-09, -2.6D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.979192 1 Br fxyz 123 -3.979192 2 Br fxyz
64 -2.510261 1 Br fxyz 133 2.510261 2 Br fxyz
42 0.127904 1 Br dyz 111 0.127904 2 Br dyz
36 -0.082396 1 Br dyz 105 -0.082396 2 Br dyz
48 0.027002 1 Br dyz 117 0.027002 2 Br dyz
Vector 103 Occ=0.000000D+00 E= 1.987795D+00
MO Center= 7.4D-09, -8.1D-10, -1.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.989596 1 Br fxyy 55 -1.989596 1 Br fxzz
122 -1.989596 2 Br fxyy 124 1.989596 2 Br fxzz
63 -1.255130 1 Br fxyy 65 1.255130 1 Br fxzz
132 1.255130 2 Br fxyy 134 -1.255130 2 Br fxzz
41 0.063954 1 Br dyy 43 -0.063954 1 Br dzz
Vector 104 Occ=0.000000D+00 E= 1.994639D+00
MO Center= -7.5D-09, 9.1D-11, -3.5D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.995523 1 Br dyz 111 1.995523 2 Br dyz
36 1.948706 1 Br dyz 105 -1.948706 2 Br dyz
48 0.854720 1 Br dyz 117 -0.854720 2 Br dyz
64 -0.739763 1 Br fxyz 133 -0.739763 2 Br fxyz
54 0.617822 1 Br fxyz 123 0.617822 2 Br fxyz
Vector 105 Occ=0.000000D+00 E= 1.994639D+00
MO Center= 3.5D-09, -3.1D-10, -5.9D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.997761 1 Br dyy 43 0.997761 1 Br dzz
110 0.997761 2 Br dyy 112 -0.997761 2 Br dzz
35 0.974353 1 Br dyy 37 -0.974353 1 Br dzz
104 -0.974353 2 Br dyy 106 0.974353 2 Br dzz
47 0.427360 1 Br dyy 49 -0.427360 1 Br dzz
Vector 106 Occ=0.000000D+00 E= 1.998857D+00
MO Center= 2.8D-09, 4.9D-09, -6.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.581468 1 Br pz 85 2.581468 2 Br pz
62 -1.999837 1 Br fxxz 131 -1.999837 2 Br fxxz
13 1.474520 1 Br pz 82 1.474520 2 Br pz
34 1.235085 1 Br dxz 103 -1.235085 2 Br dxz
15 -1.223435 1 Br py 84 -1.223435 2 Br py
Vector 107 Occ=0.000000D+00 E= 1.998857D+00
MO Center= 2.5D-09, -3.0D-09, 4.3D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.581468 1 Br py 84 2.581468 2 Br py
61 -1.999837 1 Br fxxy 130 -1.999837 2 Br fxxy
12 1.474520 1 Br py 81 1.474520 2 Br py
33 1.235085 1 Br dxy 102 -1.235085 2 Br dxy
16 1.223435 1 Br pz 85 1.223435 2 Br pz
Vector 108 Occ=0.000000D+00 E= 2.027163D+00
MO Center= -8.1D-09, -1.7D-10, 2.7D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.963637 1 Br fyzz 127 -1.963637 2 Br fyzz
57 1.512159 1 Br fyyz 126 -1.512159 2 Br fyyz
68 -1.389735 1 Br fyzz 137 1.389735 2 Br fyzz
67 -1.070208 1 Br fyyz 136 1.070208 2 Br fyyz
56 -0.654542 1 Br fyyy 125 0.654542 2 Br fyyy
Vector 109 Occ=0.000000D+00 E= 2.027163D+00
MO Center= -8.0D-09, 6.0D-10, 3.1D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.963637 1 Br fyyz 126 -1.963637 2 Br fyyz
58 -1.512159 1 Br fyzz 127 1.512159 2 Br fyzz
67 -1.389735 1 Br fyyz 136 1.389735 2 Br fyyz
68 1.070208 1 Br fyzz 137 -1.070208 2 Br fyzz
59 -0.654542 1 Br fzzz 128 0.654542 2 Br fzzz
Vector 110 Occ=0.000000D+00 E= 2.049055D+00
MO Center= 3.8D-09, 4.6D-10, 5.6D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.551286 1 Br s 75 7.551286 2 Br s
38 -2.723686 1 Br dxx 107 -2.723686 2 Br dxx
5 -2.523986 1 Br s 74 -2.523986 2 Br s
41 -2.392773 1 Br dyy 43 -2.392773 1 Br dzz
110 -2.392773 2 Br dyy 112 -2.392773 2 Br dzz
Vector 111 Occ=0.000000D+00 E= 2.078147D+00
MO Center= 1.3D-08, 3.6D-09, 2.7D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.576509 1 Br s 75 -43.576510 2 Br s
7 18.149757 1 Br s 76 -18.149757 2 Br s
38 -16.321688 1 Br dxx 107 16.321688 2 Br dxx
5 -14.941624 1 Br s 74 14.941624 2 Br s
41 -13.246781 1 Br dyy 43 -13.246781 1 Br dzz
Vector 112 Occ=0.000000D+00 E= 2.085326D+00
MO Center= -6.4D-09, -6.8D-11, 6.8D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.216709 1 Br fxyz 123 4.216709 2 Br fxyz
64 -3.707013 1 Br fxyz 133 -3.707013 2 Br fxyz
48 -0.492376 1 Br dyz 117 0.492376 2 Br dyz
36 -0.269265 1 Br dyz 105 0.269265 2 Br dyz
42 0.253009 1 Br dyz 111 -0.253009 2 Br dyz
Vector 113 Occ=0.000000D+00 E= 2.085326D+00
MO Center= -6.3D-09, 5.8D-12, 1.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.108354 1 Br fxyy 55 -2.108354 1 Br fxzz
122 2.108354 2 Br fxyy 124 -2.108354 2 Br fxzz
63 -1.853506 1 Br fxyy 65 1.853506 1 Br fxzz
132 -1.853506 2 Br fxyy 134 1.853506 2 Br fxzz
47 -0.246189 1 Br dyy 49 0.246189 1 Br dzz
Vector 114 Occ=0.000000D+00 E= 2.139032D+00
MO Center= -8.2D-09, -5.0D-10, -7.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.840758 1 Br pz 85 -4.840758 2 Br pz
40 2.961432 1 Br dxz 109 2.961432 2 Br dxz
13 2.769351 1 Br pz 82 -2.769351 2 Br pz
52 -2.182051 1 Br fxxz 121 2.182050 2 Br fxxz
34 -1.983575 1 Br dxz 103 -1.983575 2 Br dxz
Vector 115 Occ=0.000000D+00 E= 2.139032D+00
MO Center= -3.7D-09, -3.3D-10, -6.7D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.840758 1 Br py 84 -4.840758 2 Br py
39 2.961432 1 Br dxy 108 2.961432 2 Br dxy
12 2.769351 1 Br py 81 -2.769351 2 Br py
51 -2.182050 1 Br fxxy 120 2.182050 2 Br fxxy
33 -1.983575 1 Br dxy 102 -1.983575 2 Br dxy
Vector 116 Occ=0.000000D+00 E= 2.219716D+00
MO Center= -3.2D-08, -1.0D-09, -1.5D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.855685 1 Br fxxz 121 -2.855685 2 Br fxxz
16 -2.307611 1 Br pz 85 2.307610 2 Br pz
51 2.058791 1 Br fxxy 120 -2.058791 2 Br fxxy
15 -1.663659 1 Br py 84 1.663659 2 Br py
46 -1.582236 1 Br dxz 115 -1.582236 2 Br dxz
Vector 117 Occ=0.000000D+00 E= 2.219716D+00
MO Center= -1.9D-08, -2.3D-11, -8.5D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.855685 1 Br fxxy 120 -2.855685 2 Br fxxy
15 -2.307610 1 Br py 84 2.307610 2 Br py
52 -2.058791 1 Br fxxz 121 2.058791 2 Br fxxz
16 1.663660 1 Br pz 85 -1.663659 2 Br pz
45 -1.582236 1 Br dxy 114 -1.582236 2 Br dxy
Vector 118 Occ=0.000000D+00 E= 2.278505D+00
MO Center= -1.7D-07, 2.9D-09, -1.6D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.099514 1 Br pz 85 18.099511 2 Br pz
13 10.367669 1 Br pz 82 10.367667 2 Br pz
19 -6.031280 1 Br pz 88 -6.031279 2 Br pz
67 -5.822738 1 Br fyyz 69 -5.822736 1 Br fzzz
136 -5.822737 2 Br fyyz 138 -5.822735 2 Br fzzz
Vector 119 Occ=0.000000D+00 E= 2.278505D+00
MO Center= -2.3D-08, -5.5D-09, -6.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.099512 1 Br py 84 18.099512 2 Br py
12 10.367668 1 Br py 81 10.367668 2 Br py
18 -6.031279 1 Br py 87 -6.031279 2 Br py
66 -5.822736 1 Br fyyy 68 -5.822737 1 Br fyzz
135 -5.822735 2 Br fyyy 137 -5.822737 2 Br fyzz
Vector 120 Occ=0.000000D+00 E= 2.304388D+00
MO Center= -3.1D-08, 5.0D-10, -3.0D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.705056 1 Br px 83 -8.705055 2 Br px
11 5.036494 1 Br px 80 -5.036494 2 Br px
6 4.180987 1 Br s 75 4.180985 2 Br s
63 -3.868406 1 Br fxyy 65 -3.868406 1 Br fxzz
132 3.868406 2 Br fxyy 134 3.868406 2 Br fxzz
Vector 121 Occ=0.000000D+00 E= 2.331146D+00
MO Center= -3.0D-08, 1.1D-09, 5.8D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.356053 1 Br s 75 -24.356055 2 Br s
20 13.433882 1 Br px 89 13.433881 2 Br px
14 9.705253 1 Br px 83 9.705251 2 Br px
7 6.764399 1 Br s 76 -6.764399 2 Br s
11 5.545345 1 Br px 63 -5.544708 1 Br fxyy
Vector 122 Occ=0.000000D+00 E= 2.365050D+00
MO Center= 3.5D-08, -7.4D-10, 2.1D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.268626 1 Br px 83 -17.268627 2 Br px
11 9.867891 1 Br px 80 -9.867891 2 Br px
6 -8.601011 1 Br s 75 -8.601008 2 Br s
60 -5.945563 1 Br fxxx 129 5.945563 2 Br fxxx
17 -5.589142 1 Br px 86 5.589142 2 Br px
Vector 123 Occ=0.000000D+00 E= 2.390163D+00
MO Center= 2.1D-07, -3.4D-10, -1.7D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.518823 1 Br pz 85 -18.518826 2 Br pz
13 10.613631 1 Br pz 82 -10.613633 2 Br pz
62 -7.351938 1 Br fxxz 131 7.351939 2 Br fxxz
19 -6.269870 1 Br pz 88 6.269871 2 Br pz
67 -5.974629 1 Br fyyz 69 -5.974627 1 Br fzzz
Vector 124 Occ=0.000000D+00 E= 2.390163D+00
MO Center= 2.6D-08, -2.1D-09, 3.7D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.518825 1 Br py 84 -18.518825 2 Br py
12 10.613632 1 Br py 81 -10.613632 2 Br py
61 -7.351938 1 Br fxxy 130 7.351938 2 Br fxxy
18 -6.269871 1 Br py 87 6.269871 2 Br py
66 -5.974627 1 Br fyyy 68 -5.974629 1 Br fyzz
Vector 125 Occ=0.000000D+00 E= 2.738625D+00
MO Center= -3.9D-09, -4.5D-11, -7.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.112721 1 Br s 75 -20.112721 2 Br s
14 9.337757 1 Br px 83 9.337758 2 Br px
41 -5.858638 1 Br dyy 43 -5.858638 1 Br dzz
110 5.858638 2 Br dyy 112 5.858638 2 Br dzz
5 -5.538651 1 Br s 74 5.538651 2 Br s
Vector 126 Occ=0.000000D+00 E= 2.817570D+00
MO Center= 1.8D-08, -7.6D-10, -1.1D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 30.671838 1 Br s 75 -30.671838 2 Br s
14 -17.166037 1 Br px 83 -17.166037 2 Br px
5 -11.233944 1 Br s 74 11.233944 2 Br s
41 -10.349882 1 Br dyy 43 -10.349882 1 Br dzz
110 10.349882 2 Br dyy 112 10.349882 2 Br dzz
Vector 127 Occ=0.000000D+00 E= 4.381575D+00
MO Center= -5.4D-09, -3.1D-09, 1.3D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.003606 1 Br px 83 -11.003606 2 Br px
11 5.915042 1 Br px 80 -5.915042 2 Br px
5 5.541576 1 Br s 74 5.541576 2 Br s
6 -5.431434 1 Br s 75 -5.431434 2 Br s
3 -4.686890 1 Br s 72 -4.686890 2 Br s
Vector 128 Occ=0.000000D+00 E= 4.403057D+00
MO Center= -5.0D-07, 1.9D-09, -1.4D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.401962 1 Br pz 85 26.401950 2 Br pz
13 14.096285 1 Br pz 82 14.096279 2 Br pz
52 -9.709890 1 Br fxxz 121 -9.709885 2 Br fxxz
57 -9.557023 1 Br fyyz 59 -9.557023 1 Br fzzz
126 -9.557018 2 Br fyyz 128 -9.557019 2 Br fzzz
Vector 129 Occ=0.000000D+00 E= 4.403057D+00
MO Center= -7.3D-08, 1.3D-11, 5.9D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.401957 1 Br py 84 26.401956 2 Br py
12 14.096283 1 Br py 81 14.096282 2 Br py
51 -9.709888 1 Br fxxy 120 -9.709887 2 Br fxxy
56 -9.557021 1 Br fyyy 58 -9.557021 1 Br fyzz
125 -9.557020 2 Br fyyy 127 -9.557020 2 Br fyzz
Vector 130 Occ=0.000000D+00 E= 4.449906D+00
MO Center= -5.1D-08, 5.4D-10, -5.0D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.821745 1 Br px 83 -28.821743 2 Br px
11 15.493645 1 Br px 80 -15.493644 2 Br px
50 -10.199925 1 Br fxxx 53 -10.213407 1 Br fxyy
55 -10.213407 1 Br fxzz 119 10.199925 2 Br fxxx
122 10.213406 2 Br fxyy 124 10.213406 2 Br fxzz
Vector 131 Occ=0.000000D+00 E= 4.481309D+00
MO Center= 5.0D-07, -2.7D-10, -1.4D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.781433 1 Br pz 85 -28.781445 2 Br pz
13 15.421683 1 Br pz 82 -15.421690 2 Br pz
57 -10.355892 1 Br fyyz 59 -10.355892 1 Br fzzz
126 10.355896 2 Br fyyz 128 10.355896 2 Br fzzz
52 -10.184835 1 Br fxxz 121 10.184839 2 Br fxxz
Vector 132 Occ=0.000000D+00 E= 4.481309D+00
MO Center= 7.1D-08, 1.4D-09, 4.9D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 28.781439 1 Br py 84 -28.781440 2 Br py
12 15.421686 1 Br py 81 -15.421687 2 Br py
56 -10.355894 1 Br fyyy 58 -10.355894 1 Br fyzz
125 10.355895 2 Br fyyy 127 10.355894 2 Br fyzz
51 -10.184837 1 Br fxxy 120 10.184837 2 Br fxxy
Vector 133 Occ=0.000000D+00 E= 4.632026D+00
MO Center= 3.2D-08, -2.5D-09, -5.3D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.512524 1 Br px 83 23.512526 2 Br px
11 12.642379 1 Br px 80 12.642380 2 Br px
50 -8.071016 1 Br fxxx 53 -8.107089 1 Br fxyy
55 -8.107089 1 Br fxzz 119 -8.071017 2 Br fxxx
122 -8.107090 2 Br fxyy 124 -8.107090 2 Br fxzz
Vector 134 Occ=0.000000D+00 E= 4.980297D+00
MO Center= 2.4D-08, 1.6D-10, 4.5D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.770981 1 Br px 83 26.770982 2 Br px
6 -16.637573 1 Br s 75 16.637573 2 Br s
11 14.508919 1 Br px 80 14.508920 2 Br px
20 9.578510 1 Br px 89 9.578510 2 Br px
7 -9.460706 1 Br s 53 -9.473453 1 Br fxyy
Vector 135 Occ=0.000000D+00 E= 9.328963D+00
MO Center= 1.2D-08, 2.9D-10, 9.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.689002 1 Br s 73 32.689003 2 Br s
6 29.127821 1 Br s 75 29.127822 2 Br s
3 25.359049 1 Br s 72 25.359050 2 Br s
5 -14.557456 1 Br s 74 -14.557457 2 Br s
38 -12.966547 1 Br dxx 41 -12.939919 1 Br dyy
Vector 136 Occ=0.000000D+00 E= 1.008329D+01
MO Center= -1.2D-08, 5.0D-10, 1.8D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 35.056556 1 Br s 73 -35.056556 2 Br s
3 27.573980 1 Br s 72 -27.573980 2 Br s
6 23.249665 1 Br s 75 -23.249664 2 Br s
38 -14.195871 1 Br dxx 107 14.195871 2 Br dxx
5 -13.879577 1 Br s 74 13.879577 2 Br s
Vector 137 Occ=0.000000D+00 E= 7.827435D+01
MO Center= 2.2D-08, 4.3D-14, 1.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 18.800744 1 Br s 72 18.800744 2 Br s
26 -11.295221 1 Br dxx 29 -11.294495 1 Br dyy
31 -11.294495 1 Br dzz 95 -11.295221 2 Br dxx
98 -11.294496 2 Br dyy 100 -11.294496 2 Br dzz
2 10.827451 1 Br s 71 10.827451 2 Br s
Vector 138 Occ=0.000000D+00 E= 7.837213D+01
MO Center= -2.2D-08, -2.0D-14, 5.0D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 19.145196 1 Br s 72 -19.145195 2 Br s
26 -11.318837 1 Br dxx 29 -11.312767 1 Br dyy
31 -11.312767 1 Br dzz 95 11.318837 2 Br dxx
98 11.312767 2 Br dyy 100 11.312767 2 Br dzz
2 10.933414 1 Br s 71 -10.933413 2 Br s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 742.710532626557 0.000000000000
0.000000000000 0.000000000000 742.710532626557
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000
1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -24.083503 -174.679433 -174.679433 325.275364
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 -27.515775 -13.757887 -13.757887 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -27.515775 -13.757887 -13.757887 0.000000
Line search:
step= 1.00 grad=-2.2D-06 hess= 1.2D-06 energy= -5147.803355 mode=accept
new step= 1.00 predicted energy= -5147.803355
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Br 35.0000 -1.14071652 0.00000000 0.00000000
2 Br 35.0000 1.14071652 0.00000000 0.00000000
Atomic Mass
-----------
Br 79.916500
Effective nuclear repulsion energy (a.u.) 284.1381360459
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 2638.1
Time prior to 1st pass: 2638.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253248
Stack Space remaining (MW): 62.26 62258412
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -5147.8033550143 -5.43D+03 3.92D-06 2.01D-07 2737.9
d= 0,ls=0.0,diis 2 -5147.8033550104 3.87D-09 2.02D-06 2.35D-07 2837.6
Total DFT energy = -5147.803355010416
One electron energy = -7730.048041547519
Coulomb energy = 2480.116322610537
Exchange-Corr. energy = -182.009772119299
Nuclear repulsion energy = 284.138136045866
Numeric. integr. density = 70.000000129293
Total iterative time = 199.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.833299D+02
MO Center= 1.9D-03, 3.6D-17, 2.0D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.706891 1 Br s 70 -0.708060 2 Br s
Vector 2 Occ=2.000000D+00 E=-4.833299D+02
MO Center= -1.9D-03, 3.6D-17, 2.1D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.708050 1 Br s 70 0.706882 2 Br s
Vector 3 Occ=2.000000D+00 E=-6.271419D+01
MO Center= 7.5D-05, -2.9D-14, -2.0D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.691337 1 Br s 71 -0.691382 2 Br s
6 -0.031268 1 Br s 75 0.031270 2 Br s
3 -0.030217 1 Br s 72 0.030219 2 Br s
Vector 4 Occ=2.000000D+00 E=-6.271419D+01
MO Center= -7.5D-05, -2.9D-14, -2.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.690733 1 Br s 71 0.690687 2 Br s
3 -0.032251 1 Br s 72 -0.032249 2 Br s
Vector 5 Occ=2.000000D+00 E=-5.649021D+01
MO Center= 2.7D-04, 1.2D-15, 9.7D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707255 1 Br px 77 0.707425 2 Br px
Vector 6 Occ=2.000000D+00 E=-5.649021D+01
MO Center= -2.7D-04, 1.2D-15, 1.0D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707312 1 Br px 77 -0.707142 2 Br px
Vector 7 Occ=2.000000D+00 E=-5.648506D+01
MO Center= 1.5D-03, -2.0D-15, 3.2D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.703027 1 Br pz 79 -0.703969 2 Br pz
9 -0.072141 1 Br py 78 0.072238 2 Br py
Vector 8 Occ=2.000000D+00 E=-5.648506D+01
MO Center= 1.5D-03, 2.2D-14, 1.4D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.703024 1 Br py 78 -0.703972 2 Br py
10 0.072141 1 Br pz 79 -0.072238 2 Br pz
Vector 9 Occ=2.000000D+00 E=-5.648506D+01
MO Center= -1.5D-03, -2.0D-15, 5.5D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.705711 1 Br pz 79 0.704768 2 Br pz
9 -0.052089 1 Br py 78 -0.052019 2 Br py
Vector 10 Occ=2.000000D+00 E=-5.648506D+01
MO Center= -1.5D-03, 2.2D-14, 7.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.705714 1 Br py 78 0.704764 2 Br py
10 0.052089 1 Br pz 79 0.052019 2 Br pz
Vector 11 Occ=2.000000D+00 E=-8.825459D+00
MO Center= 1.5D-05, -1.7D-12, -1.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.666911 1 Br s 72 0.666920 2 Br s
5 0.042996 1 Br s 74 0.042997 2 Br s
Vector 12 Occ=2.000000D+00 E=-8.825435D+00
MO Center= -1.5D-05, -1.7D-12, -1.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.669035 1 Br s 72 -0.669027 2 Br s
5 0.045724 1 Br s 74 -0.045723 2 Br s
Vector 13 Occ=2.000000D+00 E=-6.639141D+00
MO Center= 3.3D-06, -4.7D-13, -2.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.705811 1 Br px 80 -0.705813 2 Br px
14 0.034162 1 Br px 83 -0.034162 2 Br px
17 0.029001 1 Br px 86 -0.029001 2 Br px
Vector 14 Occ=2.000000D+00 E=-6.639031D+00
MO Center= -3.3D-06, -4.7D-13, -2.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.711424 1 Br px 80 0.711422 2 Br px
14 0.044119 1 Br px 83 0.044119 2 Br px
17 0.025406 1 Br px 86 0.025406 2 Br px
Vector 15 Occ=2.000000D+00 E=-6.622424D+00
MO Center= 4.6D-05, 9.1D-13, -1.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.697088 1 Br py 81 0.697116 2 Br py
13 0.084857 1 Br pz 82 0.084860 2 Br pz
18 0.029222 1 Br py 87 0.029223 2 Br py
15 0.026125 1 Br py 84 0.026126 2 Br py
Vector 16 Occ=2.000000D+00 E=-6.622424D+00
MO Center= 4.7D-05, -6.1D-13, 3.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.697088 1 Br pz 82 0.697117 2 Br pz
12 -0.084857 1 Br py 81 -0.084860 2 Br py
19 0.029222 1 Br pz 88 0.029223 2 Br pz
16 0.026125 1 Br pz 85 0.026126 2 Br pz
Vector 17 Occ=2.000000D+00 E=-6.622417D+00
MO Center= -4.6D-05, 9.0D-13, -1.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.699429 1 Br py 81 -0.699401 2 Br py
13 0.085267 1 Br pz 82 -0.085263 2 Br pz
15 0.030334 1 Br py 84 -0.030333 2 Br py
18 0.027939 1 Br py 87 -0.027938 2 Br py
Vector 18 Occ=2.000000D+00 E=-6.622417D+00
MO Center= -4.7D-05, -6.1D-13, 3.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.699429 1 Br pz 82 -0.699400 2 Br pz
12 -0.085266 1 Br py 81 0.085263 2 Br py
16 0.030334 1 Br pz 85 -0.030333 2 Br pz
19 0.027939 1 Br pz 88 -0.027938 2 Br pz
Vector 19 Occ=2.000000D+00 E=-2.725469D+00
MO Center= 1.7D-07, 9.0D-14, 9.0D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.683306 1 Br dxx 95 0.683306 2 Br dxx
29 -0.341766 1 Br dyy 31 -0.341766 1 Br dzz
98 -0.341766 2 Br dyy 100 -0.341766 2 Br dzz
32 0.057646 1 Br dxx 101 0.057646 2 Br dxx
35 -0.030605 1 Br dyy 37 -0.030605 1 Br dzz
Vector 20 Occ=2.000000D+00 E=-2.723359D+00
MO Center= -1.7D-07, 1.8D-13, 1.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.684365 1 Br dxx 95 -0.684365 2 Br dxx
29 -0.342247 1 Br dyy 31 -0.342247 1 Br dzz
98 0.342247 2 Br dyy 100 0.342247 2 Br dzz
32 0.056448 1 Br dxx 101 -0.056448 2 Br dxx
35 -0.030918 1 Br dyy 37 -0.030918 1 Br dzz
Vector 21 Occ=2.000000D+00 E=-2.720027D+00
MO Center= 5.7D-07, 3.7D-13, 5.5D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.173892 1 Br dxy 96 -1.173893 2 Br dxy
28 0.159695 1 Br dxz 97 -0.159695 2 Br dxz
33 0.099217 1 Br dxy 102 -0.099217 2 Br dxy
Vector 22 Occ=2.000000D+00 E=-2.720027D+00
MO Center= 5.8D-07, -8.6D-14, 2.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.173892 1 Br dxz 97 -1.173893 2 Br dxz
27 -0.159695 1 Br dxy 96 0.159695 2 Br dxy
34 0.099217 1 Br dxz 103 -0.099217 2 Br dxz
Vector 23 Occ=2.000000D+00 E=-2.719413D+00
MO Center= -5.7D-07, 3.1D-13, 5.0D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.173821 1 Br dxy 96 1.173821 2 Br dxy
28 0.164274 1 Br dxz 97 0.164274 2 Br dxz
33 0.099200 1 Br dxy 102 0.099200 2 Br dxy
Vector 24 Occ=2.000000D+00 E=-2.719413D+00
MO Center= -5.8D-07, -6.8D-14, 1.8D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.173821 1 Br dxz 97 1.173821 2 Br dxz
27 -0.164274 1 Br dxy 96 -0.164274 2 Br dxy
34 0.099200 1 Br dxz 103 0.099200 2 Br dxz
Vector 25 Occ=2.000000D+00 E=-2.706240D+00
MO Center= 7.2D-06, 3.0D-13, 2.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185557 1 Br dyz 99 1.185564 2 Br dyz
36 0.098426 1 Br dyz 105 0.098427 2 Br dyz
Vector 26 Occ=2.000000D+00 E=-2.706240D+00
MO Center= 7.2D-06, 3.3D-13, 2.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592778 1 Br dyy 31 -0.592778 1 Br dzz
98 0.592782 2 Br dyy 100 -0.592782 2 Br dzz
35 0.049213 1 Br dyy 37 -0.049213 1 Br dzz
104 0.049213 2 Br dyy 106 -0.049213 2 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.706191D+00
MO Center= -7.2D-06, 3.0D-13, 2.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185604 1 Br dyz 99 -1.185596 2 Br dyz
36 0.098505 1 Br dyz 105 -0.098505 2 Br dyz
Vector 28 Occ=2.000000D+00 E=-2.706191D+00
MO Center= -7.2D-06, 3.3D-13, 2.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592802 1 Br dyy 31 -0.592802 1 Br dzz
98 -0.592798 2 Br dyy 100 0.592798 2 Br dzz
35 0.049253 1 Br dyy 37 -0.049253 1 Br dzz
104 -0.049252 2 Br dyy 106 0.049252 2 Br dzz
Vector 29 Occ=2.000000D+00 E=-8.796445D-01
MO Center= 1.1D-09, -1.8D-11, -2.6D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.429776 1 Br s 73 0.429776 2 Br s
6 0.260451 1 Br s 75 0.260451 2 Br s
5 0.160283 1 Br s 74 0.160283 2 Br s
14 0.060922 1 Br px 83 -0.060922 2 Br px
17 0.040387 1 Br px 86 -0.040387 2 Br px
Vector 30 Occ=2.000000D+00 E=-7.539572D-01
MO Center= -8.4D-10, -1.5D-11, 2.3D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.462795 1 Br s 73 -0.462795 2 Br s
6 0.337611 1 Br s 75 -0.337611 2 Br s
5 0.182470 1 Br s 74 -0.182470 2 Br s
7 0.088258 1 Br s 76 -0.088258 2 Br s
14 -0.033447 1 Br px 83 -0.033447 2 Br px
Vector 31 Occ=2.000000D+00 E=-4.434910D-01
MO Center= 1.1D-10, 9.7D-12, 1.1D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.291052 1 Br px 83 -0.291052 2 Br px
17 0.232937 1 Br px 86 -0.232937 2 Br px
4 -0.115833 1 Br s 73 -0.115833 2 Br s
20 0.106551 1 Br px 89 -0.106551 2 Br px
6 -0.079590 1 Br s 75 -0.079590 2 Br s
Vector 32 Occ=2.000000D+00 E=-3.824286D-01
MO Center= 1.7D-09, -1.4D-11, -2.1D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.314515 1 Br pz 85 0.314515 2 Br pz
19 0.226821 1 Br pz 88 0.226821 2 Br pz
22 0.150147 1 Br pz 91 0.150147 2 Br pz
62 0.053054 1 Br fxxz 131 0.053054 2 Br fxxz
13 -0.052083 1 Br pz 40 0.051857 1 Br dxz
Vector 33 Occ=2.000000D+00 E=-3.824286D-01
MO Center= 1.4D-09, 1.0D-10, 5.8D-13, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.314515 1 Br py 84 0.314515 2 Br py
18 0.226821 1 Br py 87 0.226821 2 Br py
21 0.150147 1 Br py 90 0.150147 2 Br py
61 0.053054 1 Br fxxy 130 0.053054 2 Br fxxy
12 -0.052083 1 Br py 39 0.051857 1 Br dxy
Vector 34 Occ=2.000000D+00 E=-2.985344D-01
MO Center= -1.6D-09, -2.2D-12, -4.3D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333005 1 Br pz 85 -0.333005 2 Br pz
19 0.259110 1 Br pz 88 -0.259110 2 Br pz
22 0.203508 1 Br pz 91 -0.203508 2 Br pz
13 -0.062579 1 Br pz 82 0.062579 2 Br pz
62 0.045746 1 Br fxxz 131 -0.045746 2 Br fxxz
Vector 35 Occ=2.000000D+00 E=-2.985344D-01
MO Center= -1.4D-09, 1.2D-10, 1.5D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333005 1 Br py 84 -0.333005 2 Br py
18 0.259110 1 Br py 87 -0.259110 2 Br py
21 0.203508 1 Br py 90 -0.203508 2 Br py
12 -0.062579 1 Br py 81 0.062579 2 Br py
61 0.045746 1 Br fxxy 130 -0.045746 2 Br fxxy
Vector 36 Occ=0.000000D+00 E=-1.307054D-01
MO Center= 9.0D-11, 2.6D-13, 7.9D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.365815 1 Br px 83 0.365815 2 Br px
20 0.275476 1 Br px 89 0.275476 2 Br px
17 0.254594 1 Br px 86 0.254594 2 Br px
6 0.187847 1 Br s 75 -0.187847 2 Br s
7 0.182644 1 Br s 76 -0.182644 2 Br s
Vector 37 Occ=0.000000D+00 E= 1.189244D-02
MO Center= 5.3D-08, 2.2D-09, 2.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.866877 1 Br s 76 1.866877 2 Br s
6 0.603896 1 Br s 75 0.603896 2 Br s
44 -0.519473 1 Br dxx 113 -0.519473 2 Br dxx
5 -0.481816 1 Br s 74 -0.481816 2 Br s
47 -0.475982 1 Br dyy 49 -0.475982 1 Br dzz
Vector 38 Occ=0.000000D+00 E= 3.742986D-02
MO Center= -1.3D-08, 3.7D-09, 2.8D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.721937 1 Br s 76 -2.721937 2 Br s
23 1.762526 1 Br px 92 1.762526 2 Br px
44 0.346584 1 Br dxx 113 -0.346584 2 Br dxx
14 -0.343441 1 Br px 83 -0.343441 2 Br px
20 0.298725 1 Br px 89 0.298725 2 Br px
Vector 39 Occ=0.000000D+00 E= 4.915993D-02
MO Center= 1.3D-08, -4.1D-09, -1.0D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.771396 1 Br py 93 0.771396 2 Br py
15 -0.665819 1 Br py 84 -0.665819 2 Br py
21 -0.607940 1 Br py 90 -0.607940 2 Br py
12 -0.309766 1 Br py 81 -0.309766 2 Br py
66 0.302654 1 Br fyyy 68 0.302653 1 Br fyzz
Vector 40 Occ=0.000000D+00 E= 4.915993D-02
MO Center= 2.3D-07, 4.5D-10, -1.2D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.771396 1 Br pz 94 0.771396 2 Br pz
16 -0.665819 1 Br pz 85 -0.665819 2 Br pz
22 -0.607940 1 Br pz 91 -0.607940 2 Br pz
13 -0.309766 1 Br pz 82 -0.309766 2 Br pz
67 0.302653 1 Br fyyz 69 0.302653 1 Br fzzz
Vector 41 Occ=0.000000D+00 E= 5.882741D-02
MO Center= -3.3D-08, -2.0D-09, -3.8D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.206269 1 Br px 92 -1.206269 2 Br px
14 -0.534521 1 Br px 83 0.534521 2 Br px
20 -0.499885 1 Br px 89 0.499885 2 Br px
63 0.274471 1 Br fxyy 65 0.274471 1 Br fxzz
132 -0.274471 2 Br fxyy 134 -0.274471 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 7.616840D-02
MO Center= -1.2D-08, -3.7D-09, -2.0D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.735294 1 Br py 93 -1.735294 2 Br py
21 -0.772076 1 Br py 90 0.772076 2 Br py
15 -0.685390 1 Br py 84 0.685390 2 Br py
61 0.337822 1 Br fxxy 130 -0.337822 2 Br fxxy
66 0.325013 1 Br fyyy 68 0.325013 1 Br fyzz
Vector 43 Occ=0.000000D+00 E= 7.616840D-02
MO Center= -2.3D-07, 6.1D-10, -2.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.735294 1 Br pz 94 -1.735294 2 Br pz
22 -0.772076 1 Br pz 91 0.772076 2 Br pz
16 -0.685389 1 Br pz 85 0.685389 2 Br pz
62 0.337822 1 Br fxxz 131 -0.337822 2 Br fxxz
67 0.325013 1 Br fyyz 69 0.325013 1 Br fzzz
Vector 44 Occ=0.000000D+00 E= 1.273346D-01
MO Center= -1.5D-08, -4.1D-09, 1.0D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.987685 1 Br s 76 -11.987685 2 Br s
23 3.340709 1 Br px 92 3.340709 2 Br px
6 -1.488644 1 Br s 75 1.488644 2 Br s
44 -1.435312 1 Br dxx 113 1.435313 2 Br dxx
47 -1.175812 1 Br dyy 49 -1.175812 1 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.334752D-01
MO Center= 4.7D-10, 7.5D-10, 1.1D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.966611 1 Br dyz 117 0.966611 2 Br dyz
36 0.149775 1 Br dyz 105 0.149775 2 Br dyz
30 -0.127902 1 Br dyz 99 -0.127902 2 Br dyz
42 0.052842 1 Br dyz 111 0.052842 2 Br dyz
64 0.032777 1 Br fxyz 133 -0.032777 2 Br fxyz
Vector 46 Occ=0.000000D+00 E= 1.334752D-01
MO Center= -2.1D-09, -1.9D-09, 4.6D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.483305 1 Br dyy 49 -0.483305 1 Br dzz
116 0.483305 2 Br dyy 118 -0.483305 2 Br dzz
35 0.074888 1 Br dyy 37 -0.074888 1 Br dzz
104 0.074888 2 Br dyy 106 -0.074888 2 Br dzz
29 -0.063951 1 Br dyy 31 0.063951 1 Br dzz
Vector 47 Occ=0.000000D+00 E= 1.537236D-01
MO Center= 1.2D-09, -5.6D-10, 5.0D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.886346 1 Br dxy 114 -0.886346 2 Br dxy
21 -0.349530 1 Br py 90 -0.349530 2 Br py
46 0.205408 1 Br dxz 115 -0.205408 2 Br dxz
39 0.182017 1 Br dxy 108 -0.182017 2 Br dxy
15 -0.180255 1 Br py 84 -0.180255 2 Br py
Vector 48 Occ=0.000000D+00 E= 1.537236D-01
MO Center= 7.0D-09, -1.5D-10, 8.6D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.886346 1 Br dxz 115 -0.886346 2 Br dxz
22 -0.349530 1 Br pz 91 -0.349530 2 Br pz
45 -0.205408 1 Br dxy 114 0.205408 2 Br dxy
40 0.182017 1 Br dxz 109 -0.182017 2 Br dxz
16 -0.180255 1 Br pz 85 -0.180255 2 Br pz
Vector 49 Occ=0.000000D+00 E= 2.185190D-01
MO Center= 1.7D-09, 8.0D-09, -5.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.601065 1 Br s 7 2.603085 1 Br s
75 2.601065 2 Br s 76 2.603086 2 Br s
47 -1.593778 1 Br dyy 49 -1.593778 1 Br dzz
116 -1.593778 2 Br dyy 118 -1.593778 2 Br dzz
23 1.054554 1 Br px 92 -1.054554 2 Br px
Vector 50 Occ=0.000000D+00 E= 2.239834D-01
MO Center= 2.0D-09, -1.3D-09, 4.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.735231 1 Br dyy 49 -0.735231 1 Br dzz
116 -0.735231 2 Br dyy 118 0.735231 2 Br dzz
35 0.085554 1 Br dyy 37 -0.085554 1 Br dzz
104 -0.085554 2 Br dyy 106 0.085554 2 Br dzz
29 -0.067117 1 Br dyy 31 0.067117 1 Br dzz
Vector 51 Occ=0.000000D+00 E= 2.239834D-01
MO Center= -4.9D-10, -1.5D-09, 1.0D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.470463 1 Br dyz 117 -1.470463 2 Br dyz
36 0.171108 1 Br dyz 105 -0.171108 2 Br dyz
30 -0.134234 1 Br dyz 99 0.134234 2 Br dyz
54 -0.029667 1 Br fxyz 123 -0.029667 2 Br fxyz
64 -0.025858 1 Br fxyz 133 -0.025858 2 Br fxyz
Vector 52 Occ=0.000000D+00 E= 2.372715D-01
MO Center= 7.2D-08, 4.6D-09, -1.2D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.713784 1 Br s 75 3.713784 2 Br s
7 2.432481 1 Br s 76 2.432481 2 Br s
44 -1.849726 1 Br dxx 113 -1.849726 2 Br dxx
20 1.312720 1 Br px 89 -1.312720 2 Br px
47 -1.162589 1 Br dyy 49 -1.162589 1 Br dzz
Vector 53 Occ=0.000000D+00 E= 2.667327D-01
MO Center= -5.8D-08, 3.6D-09, 4.9D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.187525 1 Br dxx 113 -4.187525 2 Br dxx
20 4.021293 1 Br px 89 4.021293 2 Br px
6 2.497820 1 Br s 75 -2.497820 2 Br s
23 1.157533 1 Br px 92 1.157533 2 Br px
60 1.032309 1 Br fxxx 129 1.032309 2 Br fxxx
Vector 54 Occ=0.000000D+00 E= 2.925046D-01
MO Center= 9.9D-08, -1.2D-09, -3.4D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.883520 1 Br dxy 114 1.883520 2 Br dxy
15 -1.441287 1 Br py 24 1.436759 1 Br py
84 1.441287 2 Br py 93 -1.436759 2 Br py
21 -1.331395 1 Br py 90 1.331395 2 Br py
61 1.092340 1 Br fxxy 130 -1.092340 2 Br fxxy
Vector 55 Occ=0.000000D+00 E= 2.925046D-01
MO Center= 4.5D-07, 5.0D-10, -7.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.883520 1 Br dxz 115 1.883520 2 Br dxz
16 -1.441287 1 Br pz 25 1.436759 1 Br pz
85 1.441287 2 Br pz 94 -1.436759 2 Br pz
22 -1.331395 1 Br pz 91 1.331396 2 Br pz
62 1.092340 1 Br fxxz 131 -1.092340 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 2.962144D-01
MO Center= -9.8D-08, -5.1D-09, -8.9D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.644545 1 Br py 90 2.644545 2 Br py
15 2.346742 1 Br py 84 2.346742 2 Br py
61 -1.592916 1 Br fxxy 130 -1.592916 2 Br fxxy
66 -1.566456 1 Br fyyy 68 -1.566457 1 Br fyzz
135 -1.566456 2 Br fyyy 137 -1.566457 2 Br fyzz
Vector 57 Occ=0.000000D+00 E= 2.962144D-01
MO Center= -4.7D-07, -4.6D-10, -3.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.644545 1 Br pz 91 2.644544 2 Br pz
16 2.346742 1 Br pz 85 2.346741 2 Br pz
62 -1.592917 1 Br fxxz 131 -1.592916 2 Br fxxz
67 -1.566457 1 Br fyyz 69 -1.566456 1 Br fzzz
136 -1.566456 2 Br fyyz 138 -1.566456 2 Br fzzz
Vector 58 Occ=0.000000D+00 E= 3.472488D-01
MO Center= -1.1D-08, 7.2D-09, -1.1D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.019743 1 Br s 76 -15.019743 2 Br s
23 3.067534 1 Br px 92 3.067534 2 Br px
47 -2.885419 1 Br dyy 49 -2.885419 1 Br dzz
116 2.885419 2 Br dyy 118 2.885419 2 Br dzz
44 -2.293468 1 Br dxx 113 2.293468 2 Br dxx
Vector 59 Occ=0.000000D+00 E= 3.829231D-01
MO Center= 4.6D-09, 7.1D-10, 7.0D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.003023 1 Br pz 91 -4.003023 2 Br pz
46 2.759591 1 Br dxz 115 2.759591 2 Br dxz
16 1.993916 1 Br pz 85 -1.993916 2 Br pz
67 -1.543851 1 Br fyyz 69 -1.543851 1 Br fzzz
136 1.543851 2 Br fyyz 138 1.543850 2 Br fzzz
Vector 60 Occ=0.000000D+00 E= 3.829231D-01
MO Center= -1.9D-09, -7.6D-09, 1.5D-10, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.003023 1 Br py 90 -4.003023 2 Br py
45 2.759591 1 Br dxy 114 2.759591 2 Br dxy
15 1.993916 1 Br py 84 -1.993916 2 Br py
66 -1.543850 1 Br fyyy 68 -1.543851 1 Br fyzz
135 1.543850 2 Br fyyy 137 1.543851 2 Br fyzz
Vector 61 Occ=0.000000D+00 E= 3.889502D-01
MO Center= -2.4D-10, 1.1D-10, 1.6D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.917125 1 Br px 89 -2.917124 2 Br px
14 1.950574 1 Br px 83 -1.950574 2 Br px
6 -1.852162 1 Br s 75 -1.852162 2 Br s
63 -1.739858 1 Br fxyy 65 -1.739858 1 Br fxzz
132 1.739858 2 Br fxyy 134 1.739858 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.066439D-01
MO Center= 9.6D-10, -4.3D-11, -3.6D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.308528 1 Br dxz 46 -1.304154 1 Br dxz
109 -1.308528 2 Br dxz 115 1.304154 2 Br dxz
39 0.429983 1 Br dxy 45 -0.428546 1 Br dxy
108 -0.429983 2 Br dxy 114 0.428546 2 Br dxy
62 0.272459 1 Br fxxz 131 0.272459 2 Br fxxz
Vector 63 Occ=0.000000D+00 E= 5.066439D-01
MO Center= 8.8D-10, -1.1D-11, 1.2D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.308528 1 Br dxy 45 -1.304154 1 Br dxy
108 -1.308528 2 Br dxy 114 1.304154 2 Br dxy
40 -0.429983 1 Br dxz 46 0.428546 1 Br dxz
109 0.429983 2 Br dxz 115 -0.428546 2 Br dxz
61 0.272459 1 Br fxxy 130 0.272459 2 Br fxxy
Vector 64 Occ=0.000000D+00 E= 5.489468D-01
MO Center= 1.3D-08, 1.7D-09, -4.1D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.385823 1 Br px 89 24.385823 2 Br px
6 16.303856 1 Br s 75 -16.303856 2 Br s
44 12.138762 1 Br dxx 113 -12.138762 2 Br dxx
63 -3.068182 1 Br fxyy 65 -3.068182 1 Br fxzz
132 -3.068182 2 Br fxyy 134 -3.068182 2 Br fxzz
Vector 65 Occ=0.000000D+00 E= 5.579657D-01
MO Center= 1.7D-09, 2.2D-10, 3.8D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.501372 1 Br dyz 111 1.501372 2 Br dyz
48 -1.132429 1 Br dyz 117 -1.132429 2 Br dyz
64 0.714053 1 Br fxyz 133 -0.714053 2 Br fxyz
30 -0.220960 1 Br dyz 99 -0.220960 2 Br dyz
36 0.077827 1 Br dyz 105 0.077827 2 Br dyz
Vector 66 Occ=0.000000D+00 E= 5.579658D-01
MO Center= 1.5D-09, -1.9D-10, 1.5D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.750685 1 Br dyy 43 -0.750685 1 Br dzz
110 0.750686 2 Br dyy 112 -0.750685 2 Br dzz
47 -0.566215 1 Br dyy 49 0.566215 1 Br dzz
116 -0.566215 2 Br dyy 118 0.566215 2 Br dzz
63 0.357028 1 Br fxyy 65 -0.357028 1 Br fxzz
Vector 67 Occ=0.000000D+00 E= 5.694074D-01
MO Center= -1.5D-08, -1.9D-10, -1.1D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.521631 1 Br px 83 -1.521631 2 Br px
44 -1.247629 1 Br dxx 113 -1.247629 2 Br dxx
38 0.952114 1 Br dxx 107 0.952114 2 Br dxx
6 0.907565 1 Br s 75 0.907566 2 Br s
11 0.887498 1 Br px 80 -0.887498 2 Br px
Vector 68 Occ=0.000000D+00 E= 6.228363D-01
MO Center= -1.4D-09, -1.8D-10, 3.3D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.667833 1 Br dyz 111 -1.667833 2 Br dyz
48 -1.619536 1 Br dyz 117 1.619536 2 Br dyz
30 -0.250855 1 Br dyz 99 0.250855 2 Br dyz
64 -0.144801 1 Br fxyz 133 -0.144801 2 Br fxyz
36 0.115852 1 Br dyz 105 -0.115852 2 Br dyz
Vector 69 Occ=0.000000D+00 E= 6.228366D-01
MO Center= -1.1D-09, -2.9D-10, 9.1D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.833916 1 Br dyy 43 -0.833916 1 Br dzz
110 -0.833916 2 Br dyy 112 0.833916 2 Br dzz
47 -0.809768 1 Br dyy 49 0.809768 1 Br dzz
116 0.809768 2 Br dyy 118 -0.809768 2 Br dzz
29 -0.125427 1 Br dyy 31 0.125427 1 Br dzz
Vector 70 Occ=0.000000D+00 E= 6.909994D-01
MO Center= -6.3D-10, -8.3D-10, 1.4D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.010656 1 Br dxy 114 3.010656 2 Br dxy
39 -1.554954 1 Br dxy 108 -1.554954 2 Br dxy
61 1.368071 1 Br fxxy 130 -1.368071 2 Br fxxy
15 -1.351669 1 Br py 84 1.351669 2 Br py
12 -0.707424 1 Br py 81 0.707424 2 Br py
Vector 71 Occ=0.000000D+00 E= 6.909994D-01
MO Center= -2.1D-09, -3.2D-12, 4.2D-12, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.010656 1 Br dxz 115 3.010656 2 Br dxz
40 -1.554954 1 Br dxz 109 -1.554954 2 Br dxz
62 1.368071 1 Br fxxz 131 -1.368071 2 Br fxxz
16 -1.351669 1 Br pz 85 1.351669 2 Br pz
13 -0.707424 1 Br pz 82 0.707424 2 Br pz
Vector 72 Occ=0.000000D+00 E= 7.042746D-01
MO Center= -4.9D-11, 5.4D-12, -1.5D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.457349 1 Br fxyz 133 -2.457349 2 Br fxyz
42 -0.529554 1 Br dyz 111 -0.529554 2 Br dyz
54 -0.242178 1 Br fxyz 123 0.242178 2 Br fxyz
48 0.187845 1 Br dyz 117 0.187845 2 Br dyz
30 0.087216 1 Br dyz 99 0.087216 2 Br dyz
Vector 73 Occ=0.000000D+00 E= 7.042747D-01
MO Center= -1.6D-10, -2.6D-11, 3.6D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.228674 1 Br fxyy 65 -1.228674 1 Br fxzz
132 -1.228674 2 Br fxyy 134 1.228674 2 Br fxzz
41 -0.264778 1 Br dyy 43 0.264778 1 Br dzz
110 -0.264778 2 Br dyy 112 0.264778 2 Br dzz
53 -0.121089 1 Br fxyy 55 0.121089 1 Br fxzz
Vector 74 Occ=0.000000D+00 E= 7.224206D-01
MO Center= 5.5D-10, -1.3D-11, -3.9D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.330391 1 Br fyzz 137 1.330391 2 Br fyzz
67 -1.164299 1 Br fyyz 136 -1.164299 2 Br fyyz
66 -0.443468 1 Br fyyy 135 -0.443468 2 Br fyyy
69 0.388103 1 Br fzzz 138 0.388103 2 Br fzzz
58 -0.185300 1 Br fyzz 127 -0.185300 2 Br fyzz
Vector 75 Occ=0.000000D+00 E= 7.224206D-01
MO Center= 5.5D-10, 7.1D-12, -1.6D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.330391 1 Br fyyz 136 1.330391 2 Br fyyz
68 1.164299 1 Br fyzz 137 1.164299 2 Br fyzz
69 -0.443468 1 Br fzzz 138 -0.443468 2 Br fzzz
66 -0.388103 1 Br fyyy 135 -0.388103 2 Br fyyy
57 -0.185300 1 Br fyyz 126 -0.185300 2 Br fyyz
Vector 76 Occ=0.000000D+00 E= 7.294163D-01
MO Center= 3.8D-09, 1.2D-09, 9.8D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.700995 1 Br s 76 -3.700995 2 Br s
14 -2.989284 1 Br px 83 -2.989284 2 Br px
60 2.966520 1 Br fxxx 129 2.966520 2 Br fxxx
6 -2.052821 1 Br s 75 2.052821 2 Br s
11 -1.517891 1 Br px 80 -1.517891 2 Br px
Vector 77 Occ=0.000000D+00 E= 8.267592D-01
MO Center= -5.5D-10, -1.1D-11, -1.5D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.494885 1 Br fyzz 137 -1.494885 2 Br fyzz
67 1.207602 1 Br fyyz 136 -1.207602 2 Br fyyz
66 -0.498301 1 Br fyyy 135 0.498301 2 Br fyyy
69 -0.402539 1 Br fzzz 138 0.402539 2 Br fzzz
58 -0.171323 1 Br fyzz 127 0.171323 2 Br fyzz
Vector 78 Occ=0.000000D+00 E= 8.267592D-01
MO Center= -5.6D-10, -1.7D-11, -4.5D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.494885 1 Br fyyz 136 -1.494885 2 Br fyyz
68 -1.207602 1 Br fyzz 137 1.207602 2 Br fyzz
69 -0.498301 1 Br fzzz 138 0.498301 2 Br fzzz
66 0.402539 1 Br fyyy 135 -0.402539 2 Br fyyy
57 -0.171323 1 Br fyyz 126 0.171323 2 Br fyyz
Vector 79 Occ=0.000000D+00 E= 8.481688D-01
MO Center= -1.6D-08, 3.4D-08, 4.0D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 18.245067 1 Br s 75 18.245066 2 Br s
5 -5.403840 1 Br s 74 -5.403840 2 Br s
38 -4.375370 1 Br dxx 107 -4.375370 2 Br dxx
41 -4.295116 1 Br dyy 43 -4.295116 1 Br dzz
110 -4.295116 2 Br dyy 112 -4.295116 2 Br dzz
Vector 80 Occ=0.000000D+00 E= 8.966872D-01
MO Center= -3.4D-09, -1.6D-11, -6.6D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.859748 1 Br pz 85 2.859747 2 Br pz
62 -2.834390 1 Br fxxz 131 -2.834390 2 Br fxxz
13 1.475205 1 Br pz 82 1.475205 2 Br pz
22 1.059426 1 Br pz 91 1.059426 2 Br pz
40 0.920374 1 Br dxz 109 -0.920374 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 8.966872D-01
MO Center= -5.5D-10, -5.3D-09, 7.0D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.859747 1 Br py 84 2.859747 2 Br py
61 -2.834390 1 Br fxxy 130 -2.834390 2 Br fxxy
12 1.475205 1 Br py 81 1.475205 2 Br py
21 1.059426 1 Br py 90 1.059426 2 Br py
39 0.920374 1 Br dxy 108 -0.920374 2 Br dxy
Vector 82 Occ=0.000000D+00 E= 9.349779D-01
MO Center= -1.2D-07, -1.0D-09, 1.2D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.724189 1 Br pz 85 6.724188 2 Br pz
67 -3.598430 1 Br fyyz 69 -3.598429 1 Br fzzz
136 -3.598430 2 Br fyyz 138 -3.598428 2 Br fzzz
13 3.548227 1 Br pz 82 3.548227 2 Br pz
22 2.730414 1 Br pz 91 2.730413 2 Br pz
Vector 83 Occ=0.000000D+00 E= 9.349779D-01
MO Center= -1.4D-08, -2.5D-08, -8.3D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.724188 1 Br py 84 6.724188 2 Br py
66 -3.598429 1 Br fyyy 68 -3.598430 1 Br fyzz
135 -3.598428 2 Br fyyy 137 -3.598430 2 Br fyzz
12 3.548227 1 Br py 81 3.548227 2 Br py
21 2.730413 1 Br py 90 2.730413 2 Br py
Vector 84 Occ=0.000000D+00 E= 9.481858D-01
MO Center= -2.6D-08, 6.3D-10, -5.3D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.556339 1 Br px 83 -6.556339 2 Br px
63 -4.556755 1 Br fxyy 65 -4.556755 1 Br fxzz
132 4.556755 2 Br fxyy 134 4.556755 2 Br fxzz
20 4.008366 1 Br px 89 -4.008366 2 Br px
11 3.465595 1 Br px 80 -3.465595 2 Br px
Vector 85 Occ=0.000000D+00 E= 9.783922D-01
MO Center= 3.1D-08, 7.8D-08, -4.2D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.348887 1 Br s 76 -11.348887 2 Br s
6 6.399646 1 Br s 75 -6.399646 2 Br s
38 -3.933644 1 Br dxx 107 3.933644 2 Br dxx
47 -3.543133 1 Br dyy 49 -3.543133 1 Br dzz
116 3.543133 2 Br dyy 118 3.543133 2 Br dzz
Vector 86 Occ=0.000000D+00 E= 9.887284D-01
MO Center= 1.3D-07, 2.7D-10, 3.9D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.334885 1 Br pz 85 -7.334886 2 Br pz
22 4.418233 1 Br pz 91 -4.418233 2 Br pz
67 -4.118834 1 Br fyyz 69 -4.118832 1 Br fzzz
136 4.118834 2 Br fyyz 138 4.118832 2 Br fzzz
13 3.863993 1 Br pz 82 -3.863993 2 Br pz
Vector 87 Occ=0.000000D+00 E= 9.887284D-01
MO Center= 5.9D-09, -7.7D-08, 1.9D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.334885 1 Br py 84 -7.334885 2 Br py
21 4.418233 1 Br py 90 -4.418233 2 Br py
66 -4.118832 1 Br fyyy 68 -4.118834 1 Br fyzz
135 4.118832 2 Br fyyy 137 4.118834 2 Br fyzz
12 3.863993 1 Br py 81 -3.863993 2 Br py
Vector 88 Occ=0.000000D+00 E= 9.954559D-01
MO Center= -2.9D-10, 8.0D-10, -1.0D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.952546 1 Br fxyz 133 3.952546 2 Br fxyz
48 0.587693 1 Br dyz 117 -0.587693 2 Br dyz
54 -0.371006 1 Br fxyz 123 -0.371006 2 Br fxyz
36 0.042051 1 Br dyz 105 -0.042051 2 Br dyz
42 0.035405 1 Br dyz 111 -0.035405 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 9.954560D-01
MO Center= -4.1D-10, 1.5D-10, -3.0D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.976273 1 Br fxyy 65 -1.976273 1 Br fxzz
132 1.976273 2 Br fxyy 134 -1.976273 2 Br fxzz
47 0.293847 1 Br dyy 49 -0.293847 1 Br dzz
116 -0.293847 2 Br dyy 118 0.293847 2 Br dzz
53 -0.185503 1 Br fxyy 55 0.185503 1 Br fxzz
Vector 90 Occ=0.000000D+00 E= 1.160895D+00
MO Center= 4.5D-08, -1.9D-10, -3.1D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.966731 1 Br px 83 -3.966731 2 Br px
60 -2.341366 1 Br fxxx 129 2.341366 2 Br fxxx
6 2.214938 1 Br s 75 2.214937 2 Br s
11 2.052049 1 Br px 80 -2.052048 2 Br px
44 -1.437556 1 Br dxx 113 -1.437557 2 Br dxx
Vector 91 Occ=0.000000D+00 E= 1.177665D+00
MO Center= -3.6D-08, 8.0D-10, -5.4D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 19.131448 1 Br px 89 19.131448 2 Br px
6 13.389547 1 Br s 75 -13.389548 2 Br s
44 8.635456 1 Br dxx 113 -8.635456 2 Br dxx
14 5.583158 1 Br px 83 5.583158 2 Br px
63 -5.542255 1 Br fxyy 65 -5.542255 1 Br fxzz
Vector 92 Occ=0.000000D+00 E= 1.243572D+00
MO Center= -8.1D-11, -4.3D-11, 5.4D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 4.763657 1 Br fxxy 130 -4.763657 2 Br fxxy
45 2.171586 1 Br dxy 114 2.171586 2 Br dxy
15 -1.969559 1 Br py 84 1.969559 2 Br py
62 -1.620716 1 Br fxxz 131 1.620716 2 Br fxxz
39 1.187563 1 Br dxy 108 1.187563 2 Br dxy
Vector 93 Occ=0.000000D+00 E= 1.243572D+00
MO Center= 2.7D-10, 6.7D-11, 4.4D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.763657 1 Br fxxz 131 -4.763657 2 Br fxxz
46 2.171586 1 Br dxz 115 2.171586 2 Br dxz
16 -1.969559 1 Br pz 85 1.969559 2 Br pz
61 1.620716 1 Br fxxy 130 -1.620716 2 Br fxxy
40 1.187563 1 Br dxz 109 1.187563 2 Br dxz
Vector 94 Occ=0.000000D+00 E= 1.486467D+00
MO Center= 3.0D-09, 1.9D-09, 5.3D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.489893 1 Br s 75 -7.489893 2 Br s
38 -7.048808 1 Br dxx 107 7.048808 2 Br dxx
60 -4.761407 1 Br fxxx 129 -4.761407 2 Br fxxx
5 -3.607827 1 Br s 74 3.607827 2 Br s
41 -3.518737 1 Br dyy 43 -3.518737 1 Br dzz
Vector 95 Occ=0.000000D+00 E= 1.571369D+00
MO Center= -1.6D-08, 2.1D-09, 4.3D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.977058 1 Br s 75 43.977057 2 Br s
5 -13.237465 1 Br s 74 -13.237465 2 Br s
38 -12.883529 1 Br dxx 107 -12.883528 2 Br dxx
41 -12.763048 1 Br dyy 43 -12.763048 1 Br dzz
110 -12.763048 2 Br dyy 112 -12.763048 2 Br dzz
Vector 96 Occ=0.000000D+00 E= 1.933223D+00
MO Center= -9.5D-10, -5.4D-10, -1.8D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.921126 1 Br dyz 105 1.921126 2 Br dyz
42 -1.798797 1 Br dyz 111 -1.798797 2 Br dyz
48 0.655526 1 Br dyz 117 0.655526 2 Br dyz
30 -0.568600 1 Br dyz 99 -0.568600 2 Br dyz
54 0.125448 1 Br fxyz 123 -0.125448 2 Br fxyz
Vector 97 Occ=0.000000D+00 E= 1.933223D+00
MO Center= -1.4D-08, -9.6D-10, -4.9D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.960563 1 Br dyy 37 -0.960563 1 Br dzz
104 0.960563 2 Br dyy 106 -0.960563 2 Br dzz
41 -0.899398 1 Br dyy 43 0.899399 1 Br dzz
110 -0.899399 2 Br dyy 112 0.899398 2 Br dzz
47 0.327763 1 Br dyy 49 -0.327763 1 Br dzz
Vector 98 Occ=0.000000D+00 E= 1.961724D+00
MO Center= 1.8D-09, 2.7D-10, 4.6D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.030117 1 Br pz 85 2.030117 2 Br pz
62 -1.939351 1 Br fxxz 131 -1.939351 2 Br fxxz
15 1.387560 1 Br py 84 1.387560 2 Br py
61 -1.325522 1 Br fxxy 130 -1.325522 2 Br fxxy
40 1.224811 1 Br dxz 109 -1.224811 2 Br dxz
Vector 99 Occ=0.000000D+00 E= 1.961724D+00
MO Center= 9.0D-10, -3.3D-11, 1.1D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.030117 1 Br py 84 2.030117 2 Br py
61 -1.939351 1 Br fxxy 130 -1.939351 2 Br fxxy
16 -1.387560 1 Br pz 85 -1.387560 2 Br pz
62 1.325522 1 Br fxxz 131 1.325522 2 Br fxxz
39 1.224811 1 Br dxy 108 -1.224811 2 Br dxy
Vector 100 Occ=0.000000D+00 E= 1.980489D+00
MO Center= 2.8D-09, 6.4D-10, 1.3D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.803630 1 Br fyzz 127 1.803630 2 Br fyzz
57 -1.587776 1 Br fyyz 126 -1.587776 2 Br fyyz
68 -1.127051 1 Br fyzz 137 -1.127051 2 Br fyzz
67 0.992169 1 Br fyyz 136 0.992169 2 Br fyyz
56 -0.601202 1 Br fyyy 125 -0.601202 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 1.980489D+00
MO Center= 2.8D-09, 8.2D-11, 1.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.803630 1 Br fyyz 126 1.803630 2 Br fyyz
58 1.587776 1 Br fyzz 127 1.587776 2 Br fyzz
67 -1.127051 1 Br fyyz 136 -1.127051 2 Br fyyz
68 -0.992169 1 Br fyzz 137 -0.992169 2 Br fyzz
59 -0.601202 1 Br fzzz 128 -0.601202 2 Br fzzz
Vector 102 Occ=0.000000D+00 E= 1.987821D+00
MO Center= 3.2D-09, -1.0D-09, -2.1D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.979227 1 Br fxyz 123 -3.979227 2 Br fxyz
64 -2.510233 1 Br fxyz 133 2.510233 2 Br fxyz
42 0.127408 1 Br dyz 111 0.127408 2 Br dyz
36 -0.081846 1 Br dyz 105 -0.081846 2 Br dyz
48 0.027178 1 Br dyz 117 0.027178 2 Br dyz
Vector 103 Occ=0.000000D+00 E= 1.987821D+00
MO Center= 3.3D-09, -8.5D-10, -9.1D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.989613 1 Br fxyy 55 -1.989613 1 Br fxzz
122 -1.989613 2 Br fxyy 124 1.989613 2 Br fxzz
63 -1.255117 1 Br fxyy 65 1.255117 1 Br fxzz
132 1.255117 2 Br fxyy 134 -1.255117 2 Br fxzz
41 0.063707 1 Br dyy 43 -0.063707 1 Br dzz
Vector 104 Occ=0.000000D+00 E= 1.994673D+00
MO Center= 3.6D-10, 4.6D-11, -2.0D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.995554 1 Br dyz 111 1.995554 2 Br dyz
36 1.948751 1 Br dyz 105 -1.948751 2 Br dyz
48 0.854790 1 Br dyz 117 -0.854790 2 Br dyz
64 -0.739163 1 Br fxyz 133 -0.739163 2 Br fxyz
54 0.617131 1 Br fxyz 123 0.617131 2 Br fxyz
Vector 105 Occ=0.000000D+00 E= 1.994673D+00
MO Center= 1.3D-08, -1.0D-09, -3.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.997777 1 Br dyy 43 0.997776 1 Br dzz
110 0.997777 2 Br dyy 112 -0.997776 2 Br dzz
35 0.974375 1 Br dyy 37 -0.974375 1 Br dzz
104 -0.974375 2 Br dyy 106 0.974375 2 Br dzz
47 0.427394 1 Br dyy 49 -0.427395 1 Br dzz
Vector 106 Occ=0.000000D+00 E= 1.998902D+00
MO Center= 1.1D-09, 2.5D-09, 5.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.550592 1 Br pz 85 2.550592 2 Br pz
62 -1.975506 1 Br fxxz 131 -1.975506 2 Br fxxz
13 1.456878 1 Br pz 82 1.456878 2 Br pz
15 -1.288316 1 Br py 84 -1.288316 2 Br py
34 1.220048 1 Br dxz 103 -1.220048 2 Br dxz
Vector 107 Occ=0.000000D+00 E= 1.998902D+00
MO Center= 8.7D-10, -1.2D-09, 1.4D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.550592 1 Br py 84 2.550592 2 Br py
61 -1.975506 1 Br fxxy 130 -1.975506 2 Br fxxy
12 1.456878 1 Br py 81 1.456878 2 Br py
16 1.288316 1 Br pz 85 1.288315 2 Br pz
33 1.220048 1 Br dxy 102 -1.220048 2 Br dxy
Vector 108 Occ=0.000000D+00 E= 2.027191D+00
MO Center= -2.8D-09, 2.9D-10, 1.3D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.910193 1 Br fyzz 127 -1.910193 2 Br fyzz
57 1.579130 1 Br fyyz 126 -1.579130 2 Br fyyz
68 -1.351904 1 Br fyzz 137 1.351904 2 Br fyzz
67 -1.117600 1 Br fyyz 136 1.117600 2 Br fyyz
56 -0.636727 1 Br fyyy 125 0.636727 2 Br fyyy
Vector 109 Occ=0.000000D+00 E= 2.027191D+00
MO Center= -2.8D-09, 5.2D-10, 1.9D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.910193 1 Br fyyz 126 -1.910193 2 Br fyyz
58 -1.579130 1 Br fyzz 127 1.579130 2 Br fyzz
67 -1.351904 1 Br fyyz 136 1.351904 2 Br fyyz
68 1.117600 1 Br fyzz 137 -1.117600 2 Br fyzz
59 -0.636727 1 Br fzzz 128 0.636727 2 Br fzzz
Vector 110 Occ=0.000000D+00 E= 2.049073D+00
MO Center= -3.7D-09, 3.7D-10, 2.2D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.550732 1 Br s 75 7.550730 2 Br s
38 -2.723554 1 Br dxx 107 -2.723553 2 Br dxx
5 -2.523818 1 Br s 74 -2.523817 2 Br s
41 -2.392604 1 Br dyy 43 -2.392604 1 Br dzz
110 -2.392604 2 Br dyy 112 -2.392604 2 Br dzz
Vector 111 Occ=0.000000D+00 E= 2.078161D+00
MO Center= 2.6D-08, 9.5D-09, 6.3D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.578363 1 Br s 75 -43.578364 2 Br s
7 18.150297 1 Br s 76 -18.150297 2 Br s
38 -16.321805 1 Br dxx 107 16.321806 2 Br dxx
5 -14.941954 1 Br s 74 14.941954 2 Br s
41 -13.247108 1 Br dyy 43 -13.247108 1 Br dzz
Vector 112 Occ=0.000000D+00 E= 2.085350D+00
MO Center= -2.5D-09, -7.7D-11, 4.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.216807 1 Br fxyz 123 4.216807 2 Br fxyz
64 -3.707101 1 Br fxyz 133 -3.707100 2 Br fxyz
48 -0.492244 1 Br dyz 117 0.492244 2 Br dyz
36 -0.268943 1 Br dyz 105 0.268943 2 Br dyz
42 0.252698 1 Br dyz 111 -0.252698 2 Br dyz
Vector 113 Occ=0.000000D+00 E= 2.085350D+00
MO Center= -2.0D-09, -3.1D-11, 6.7D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.108403 1 Br fxyy 55 -2.108403 1 Br fxzz
122 2.108403 2 Br fxyy 124 -2.108403 2 Br fxzz
63 -1.853549 1 Br fxyy 65 1.853549 1 Br fxzz
132 -1.853549 2 Br fxyy 134 1.853549 2 Br fxzz
47 -0.246124 1 Br dyy 49 0.246123 1 Br dzz
Vector 114 Occ=0.000000D+00 E= 2.139076D+00
MO Center= -4.8D-09, -3.5D-11, -2.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.848367 1 Br pz 85 -4.848366 2 Br pz
40 2.966787 1 Br dxz 109 2.966787 2 Br dxz
13 2.773712 1 Br pz 82 -2.773712 2 Br pz
52 -2.185200 1 Br fxxz 121 2.185200 2 Br fxxz
34 -1.987208 1 Br dxz 103 -1.987208 2 Br dxz
Vector 115 Occ=0.000000D+00 E= 2.139076D+00
MO Center= -7.2D-10, -2.8D-09, -1.6D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.848366 1 Br py 84 -4.848366 2 Br py
39 2.966787 1 Br dxy 108 2.966787 2 Br dxy
12 2.773712 1 Br py 81 -2.773712 2 Br py
51 -2.185200 1 Br fxxy 120 2.185200 2 Br fxxy
33 -1.987208 1 Br dxy 102 -1.987208 2 Br dxy
Vector 116 Occ=0.000000D+00 E= 2.219735D+00
MO Center= -1.3D-08, -1.8D-09, -1.7D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.501168 1 Br fxxy 120 -2.501168 2 Br fxxy
52 2.478253 1 Br fxxz 121 -2.478253 2 Br fxxz
15 -2.021972 1 Br py 84 2.021972 2 Br py
16 -2.003447 1 Br pz 85 2.003446 2 Br pz
45 -1.385545 1 Br dxy 114 -1.385545 2 Br dxy
Vector 117 Occ=0.000000D+00 E= 2.219735D+00
MO Center= -1.1D-08, -1.7D-09, 1.6D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.501168 1 Br fxxz 121 2.501168 2 Br fxxz
51 2.478253 1 Br fxxy 120 -2.478253 2 Br fxxy
16 2.021972 1 Br pz 85 -2.021971 2 Br pz
15 -2.003447 1 Br py 84 2.003447 2 Br py
46 1.385545 1 Br dxz 115 1.385545 2 Br dxz
Vector 118 Occ=0.000000D+00 E= 2.278528D+00
MO Center= -1.1D-07, 1.1D-09, -2.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.676381 1 Br pz 85 17.676379 2 Br pz
13 10.125292 1 Br pz 82 10.125290 2 Br pz
19 -5.890276 1 Br pz 88 -5.890275 2 Br pz
67 -5.686605 1 Br fyyz 69 -5.686604 1 Br fzzz
136 -5.686605 2 Br fyyz 138 -5.686603 2 Br fzzz
Vector 119 Occ=0.000000D+00 E= 2.278528D+00
MO Center= -1.3D-08, -6.7D-09, -1.6D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 17.676380 1 Br py 84 17.676380 2 Br py
12 10.125291 1 Br py 81 10.125291 2 Br py
18 -5.890276 1 Br py 87 -5.890276 2 Br py
66 -5.686603 1 Br fyyy 68 -5.686605 1 Br fyzz
135 -5.686603 2 Br fyyy 137 -5.686605 2 Br fyzz
Vector 120 Occ=0.000000D+00 E= 2.304445D+00
MO Center= -3.3D-08, -8.9D-11, -1.7D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.704490 1 Br px 83 -8.704489 2 Br px
11 5.036172 1 Br px 80 -5.036172 2 Br px
6 4.180684 1 Br s 75 4.180682 2 Br s
63 -3.868239 1 Br fxyy 65 -3.868239 1 Br fxzz
132 3.868239 2 Br fxyy 134 3.868239 2 Br fxzz
Vector 121 Occ=0.000000D+00 E= 2.331183D+00
MO Center= -2.6D-08, 3.6D-09, -3.7D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.351971 1 Br s 75 -24.351973 2 Br s
20 13.434034 1 Br px 89 13.434034 2 Br px
14 9.705296 1 Br px 83 9.705294 2 Br px
7 6.762909 1 Br s 76 -6.762909 2 Br s
11 5.545366 1 Br px 63 -5.544807 1 Br fxyy
Vector 122 Occ=0.000000D+00 E= 2.365057D+00
MO Center= 4.0D-08, -1.0D-09, 4.0D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.268982 1 Br px 83 -17.268983 2 Br px
11 9.868096 1 Br px 80 -9.868096 2 Br px
6 -8.601544 1 Br s 75 -8.601541 2 Br s
60 -5.945676 1 Br fxxx 129 5.945676 2 Br fxxx
17 -5.589260 1 Br px 86 5.589260 2 Br px
Vector 123 Occ=0.000000D+00 E= 2.390180D+00
MO Center= 1.4D-07, -5.7D-11, -2.5D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.518340 1 Br pz 85 -18.518342 2 Br pz
13 10.613352 1 Br pz 82 -10.613353 2 Br pz
62 -7.351754 1 Br fxxz 131 7.351754 2 Br fxxz
19 -6.269695 1 Br pz 88 6.269695 2 Br pz
67 -5.974432 1 Br fyyz 69 -5.974430 1 Br fzzz
Vector 124 Occ=0.000000D+00 E= 2.390180D+00
MO Center= 6.6D-09, -7.6D-09, 1.0D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.518341 1 Br py 84 -18.518341 2 Br py
12 10.613352 1 Br py 81 -10.613352 2 Br py
61 -7.351754 1 Br fxxy 130 7.351754 2 Br fxxy
18 -6.269695 1 Br py 87 6.269695 2 Br py
66 -5.974430 1 Br fyyy 68 -5.974432 1 Br fyzz
Vector 125 Occ=0.000000D+00 E= 2.738652D+00
MO Center= -3.1D-09, -3.0D-10, -3.7D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.118542 1 Br s 75 -20.118542 2 Br s
14 9.335343 1 Br px 83 9.335343 2 Br px
41 -5.860505 1 Br dyy 43 -5.860505 1 Br dzz
110 5.860505 2 Br dyy 112 5.860505 2 Br dzz
5 -5.540662 1 Br s 74 5.540662 2 Br s
Vector 126 Occ=0.000000D+00 E= 2.817569D+00
MO Center= 1.5D-08, -2.0D-09, -6.4D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 30.668769 1 Br s 75 -30.668769 2 Br s
14 -17.167526 1 Br px 83 -17.167526 2 Br px
5 -11.233084 1 Br s 74 11.233084 2 Br s
41 -10.348964 1 Br dyy 43 -10.348964 1 Br dzz
110 10.348964 2 Br dyy 112 10.348964 2 Br dzz
Vector 127 Occ=0.000000D+00 E= 4.381626D+00
MO Center= -5.0D-09, 6.1D-09, 2.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.995966 1 Br px 83 -10.995965 2 Br px
11 5.910931 1 Br px 80 -5.910931 2 Br px
5 5.541901 1 Br s 74 5.541901 2 Br s
6 -5.431267 1 Br s 75 -5.431267 2 Br s
3 -4.687350 1 Br s 72 -4.687350 2 Br s
Vector 128 Occ=0.000000D+00 E= 4.403084D+00
MO Center= -3.0D-07, 3.9D-09, -1.6D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.874287 1 Br pz 85 25.874280 2 Br pz
13 13.814552 1 Br pz 82 13.814548 2 Br pz
52 -9.515831 1 Br fxxz 121 -9.515828 2 Br fxxz
57 -9.366019 1 Br fyyz 59 -9.366019 1 Br fzzz
126 -9.366016 2 Br fyyz 128 -9.366016 2 Br fzzz
Vector 129 Occ=0.000000D+00 E= 4.403084D+00
MO Center= -4.4D-08, -1.0D-08, -2.4D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 25.874284 1 Br py 84 25.874283 2 Br py
12 13.814550 1 Br py 81 13.814550 2 Br py
51 -9.515830 1 Br fxxy 120 -9.515829 2 Br fxxy
56 -9.366018 1 Br fyyy 58 -9.366018 1 Br fyzz
125 -9.366018 2 Br fyyy 127 -9.366017 2 Br fyzz
Vector 130 Occ=0.000000D+00 E= 4.449915D+00
MO Center= -4.4D-08, -2.9D-10, -4.0D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.824612 1 Br px 83 -28.824611 2 Br px
11 15.495185 1 Br px 80 -15.495185 2 Br px
50 -10.200980 1 Br fxxx 53 -10.214446 1 Br fxyy
55 -10.214446 1 Br fxzz 119 10.200979 2 Br fxxx
122 10.214445 2 Br fxyy 124 10.214445 2 Br fxzz
Vector 131 Occ=0.000000D+00 E= 4.481336D+00
MO Center= 3.1D-07, 4.2D-11, -2.4D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.780295 1 Br pz 85 -28.780303 2 Br pz
13 15.421070 1 Br pz 82 -15.421074 2 Br pz
57 -10.355488 1 Br fyyz 59 -10.355488 1 Br fzzz
126 10.355491 2 Br fyyz 128 10.355491 2 Br fzzz
52 -10.184440 1 Br fxxz 121 10.184443 2 Br fxxz
Vector 132 Occ=0.000000D+00 E= 4.481336D+00
MO Center= 3.0D-08, -9.5D-11, 4.3D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 28.780299 1 Br py 84 -28.780299 2 Br py
12 15.421072 1 Br py 81 -15.421073 2 Br py
56 -10.355490 1 Br fyyy 58 -10.355489 1 Br fyzz
125 10.355490 2 Br fyyy 127 10.355490 2 Br fyzz
51 -10.184441 1 Br fxxy 120 10.184442 2 Br fxxy
Vector 133 Occ=0.000000D+00 E= 4.632079D+00
MO Center= 2.9D-08, -1.8D-09, -2.8D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.512757 1 Br px 83 23.512759 2 Br px
11 12.642501 1 Br px 80 12.642502 2 Br px
50 -8.071116 1 Br fxxx 53 -8.107184 1 Br fxyy
55 -8.107184 1 Br fxzz 119 -8.071117 2 Br fxxx
122 -8.107185 2 Br fxyy 124 -8.107185 2 Br fxzz
Vector 134 Occ=0.000000D+00 E= 4.980303D+00
MO Center= 1.9D-08, -2.7D-10, 4.8D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.770567 1 Br px 83 26.770567 2 Br px
6 -16.637837 1 Br s 75 16.637837 2 Br s
11 14.508694 1 Br px 80 14.508694 2 Br px
20 9.578361 1 Br px 89 9.578361 2 Br px
7 -9.460808 1 Br s 53 -9.473313 1 Br fxyy
Vector 135 Occ=0.000000D+00 E= 9.328986D+00
MO Center= 1.8D-08, 1.0D-09, 5.3D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.688996 1 Br s 73 32.688997 2 Br s
6 29.127805 1 Br s 75 29.127806 2 Br s
3 25.359042 1 Br s 72 25.359043 2 Br s
5 -14.557446 1 Br s 74 -14.557446 2 Br s
38 -12.966541 1 Br dxx 41 -12.939914 1 Br dyy
Vector 136 Occ=0.000000D+00 E= 1.008331D+01
MO Center= -1.7D-08, 1.6D-09, 1.8D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 35.056554 1 Br s 73 -35.056554 2 Br s
3 27.573978 1 Br s 72 -27.573978 2 Br s
6 23.249667 1 Br s 75 -23.249666 2 Br s
38 -14.195863 1 Br dxx 107 14.195863 2 Br dxx
5 -13.879570 1 Br s 74 13.879570 2 Br s
Vector 137 Occ=0.000000D+00 E= 7.827439D+01
MO Center= 1.1D-08, 1.5D-13, 9.9D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 18.800744 1 Br s 72 18.800744 2 Br s
26 -11.295221 1 Br dxx 29 -11.294495 1 Br dyy
31 -11.294495 1 Br dzz 95 -11.295221 2 Br dxx
98 -11.294495 2 Br dyy 100 -11.294495 2 Br dzz
2 10.827451 1 Br s 71 10.827451 2 Br s
Vector 138 Occ=0.000000D+00 E= 7.837217D+01
MO Center= -1.1D-08, -1.3D-13, 7.9D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 19.145195 1 Br s 72 -19.145195 2 Br s
26 -11.318837 1 Br dxx 29 -11.312767 1 Br dyy
31 -11.312767 1 Br dzz 95 11.318837 2 Br dxx
98 11.312767 2 Br dyy 100 11.312767 2 Br dzz
2 10.933413 1 Br s 71 -10.933413 2 Br s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 742.710532626557 0.000000000000
0.000000000000 0.000000000000 742.710532626557
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000
1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -24.087648 -174.681506 -174.681506 325.275364
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 -27.516180 -13.758090 -13.758090 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -27.516180 -13.758090 -13.758090 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.155642 0.000000 0.000000 -0.000046 0.000000 0.000000
2 Br 2.155642 0.000000 0.000000 0.000046 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 379.42 |
----------------------------------------
| WALL | 0.05 | 380.04 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -5147.80335501 -9.9D-07 0.00005 0.00005 0.00108 0.00187 3224.8
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.28143 0.00005
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 3226.1
Time prior to 1st pass: 3226.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253248
Stack Space remaining (MW): 62.26 62258412
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -5147.8033550439 -5.43D+03 1.59D-06 1.91D-08 3326.1
d= 0,ls=0.0,diis 2 -5147.8033550465 -2.57D-09 3.80D-07 2.54D-09 3426.2
Total DFT energy = -5147.803355046482
One electron energy = -7730.087988079294
Coulomb energy = 2480.138526870865
Exchange-Corr. energy = -182.009923115599
Nuclear repulsion energy = 284.156029277545
Numeric. integr. density = 70.000000129438
Total iterative time = 200.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.833299D+02
MO Center= 3.7D-03, 6.2D-17, 2.2D-18, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.706320 1 Br s 70 -0.708629 2 Br s
Vector 2 Occ=2.000000D+00 E=-4.833299D+02
MO Center= -3.7D-03, 6.2D-17, 3.3D-18, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.708620 1 Br s 70 0.706311 2 Br s
Vector 3 Occ=2.000000D+00 E=-6.271418D+01
MO Center= 1.3D-04, -4.6D-14, 1.9D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.691321 1 Br s 71 -0.691398 2 Br s
6 -0.031268 1 Br s 75 0.031271 2 Br s
3 -0.030216 1 Br s 72 0.030220 2 Br s
Vector 4 Occ=2.000000D+00 E=-6.271418D+01
MO Center= -1.3D-04, -4.7D-14, 2.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.690748 1 Br s 71 0.690671 2 Br s
3 -0.032252 1 Br s 72 -0.032249 2 Br s
Vector 5 Occ=2.000000D+00 E=-5.649020D+01
MO Center= 4.7D-04, -1.8D-15, 2.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707194 1 Br px 77 0.707486 2 Br px
Vector 6 Occ=2.000000D+00 E=-5.649020D+01
MO Center= -4.7D-04, -1.5D-15, 3.1D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707373 1 Br px 77 -0.707080 2 Br px
Vector 7 Occ=2.000000D+00 E=-5.648505D+01
MO Center= 2.7D-03, 3.0D-14, -1.9D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.613074 1 Br py 78 -0.614502 2 Br py
10 -0.350851 1 Br pz 79 0.351670 2 Br pz
Vector 8 Occ=2.000000D+00 E=-5.648505D+01
MO Center= 2.7D-03, 5.6D-15, 1.5D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.613073 1 Br pz 79 -0.614503 2 Br pz
9 0.350852 1 Br py 78 -0.351669 2 Br py
Vector 9 Occ=2.000000D+00 E=-5.648505D+01
MO Center= -2.7D-03, 2.9D-14, -2.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.594336 1 Br py 78 0.592955 2 Br py
10 -0.384709 1 Br pz 79 -0.383813 2 Br pz
Vector 10 Occ=2.000000D+00 E=-5.648505D+01
MO Center= -2.7D-03, 7.1D-15, 1.5D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.594337 1 Br pz 79 0.592954 2 Br pz
9 0.384708 1 Br py 78 0.383814 2 Br py
Vector 11 Occ=2.000000D+00 E=-8.825452D+00
MO Center= 2.1D-05, -3.0D-12, 1.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.666909 1 Br s 72 0.666922 2 Br s
5 0.042996 1 Br s 74 0.042997 2 Br s
Vector 12 Occ=2.000000D+00 E=-8.825429D+00
MO Center= -2.1D-05, -3.0D-12, 1.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.669037 1 Br s 72 -0.669025 2 Br s
5 0.045724 1 Br s 74 -0.045723 2 Br s
Vector 13 Occ=2.000000D+00 E=-6.639135D+00
MO Center= 4.6D-06, -8.3D-13, 5.7D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.705812 1 Br px 80 -0.705815 2 Br px
14 0.034166 1 Br px 83 -0.034166 2 Br px
17 0.029001 1 Br px 86 -0.029001 2 Br px
Vector 14 Occ=2.000000D+00 E=-6.639024D+00
MO Center= -4.6D-06, -8.3D-13, 5.1D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.711426 1 Br px 80 0.711423 2 Br px
14 0.044121 1 Br px 83 0.044121 2 Br px
17 0.025406 1 Br px 86 0.025406 2 Br px
Vector 15 Occ=2.000000D+00 E=-6.622418D+00
MO Center= 6.5D-05, 1.3D-12, 5.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.686064 1 Br py 81 0.686103 2 Br py
13 0.149800 1 Br pz 82 0.149808 2 Br pz
18 0.028760 1 Br py 87 0.028762 2 Br py
15 0.025712 1 Br py 84 0.025713 2 Br py
Vector 16 Occ=2.000000D+00 E=-6.622418D+00
MO Center= 6.5D-05, -7.6D-13, -6.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.686064 1 Br pz 82 0.686104 2 Br pz
12 -0.149800 1 Br py 81 -0.149808 2 Br py
19 0.028760 1 Br pz 88 0.028762 2 Br pz
16 0.025712 1 Br pz 85 0.025713 2 Br pz
Vector 17 Occ=2.000000D+00 E=-6.622410D+00
MO Center= -6.5D-05, 1.3D-12, 6.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.687029 1 Br py 81 -0.686990 2 Br py
13 0.156432 1 Br pz 82 -0.156423 2 Br pz
15 0.029797 1 Br py 84 -0.029795 2 Br py
18 0.027444 1 Br py 87 -0.027442 2 Br py
Vector 18 Occ=2.000000D+00 E=-6.622410D+00
MO Center= -6.5D-05, -7.5D-13, -6.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.687029 1 Br pz 82 -0.686990 2 Br pz
12 -0.156432 1 Br py 81 0.156423 2 Br py
16 0.029797 1 Br pz 85 -0.029795 2 Br pz
19 0.027444 1 Br pz 88 -0.027442 2 Br pz
Vector 19 Occ=2.000000D+00 E=-2.725463D+00
MO Center= 2.4D-07, 1.4D-13, 1.2D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.683305 1 Br dxx 95 0.683305 2 Br dxx
29 -0.341766 1 Br dyy 31 -0.341766 1 Br dzz
98 -0.341766 2 Br dyy 100 -0.341766 2 Br dzz
32 0.057646 1 Br dxx 101 0.057646 2 Br dxx
35 -0.030606 1 Br dyy 37 -0.030606 1 Br dzz
Vector 20 Occ=2.000000D+00 E=-2.723352D+00
MO Center= -2.4D-07, 2.8D-13, -7.7D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.684365 1 Br dxx 95 -0.684365 2 Br dxx
29 -0.342247 1 Br dyy 31 -0.342247 1 Br dzz
98 0.342247 2 Br dyy 100 0.342247 2 Br dzz
32 0.056449 1 Br dxx 101 -0.056449 2 Br dxx
35 -0.030918 1 Br dyy 37 -0.030918 1 Br dzz
Vector 21 Occ=2.000000D+00 E=-2.720021D+00
MO Center= 8.2D-07, 5.5D-13, 9.5D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.173514 1 Br dxy 96 -1.173515 2 Br dxy
28 0.162448 1 Br dxz 97 -0.162448 2 Br dxz
33 0.099186 1 Br dxy 102 -0.099186 2 Br dxy
Vector 22 Occ=2.000000D+00 E=-2.720021D+00
MO Center= 8.3D-07, -7.9D-14, -1.3D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.173514 1 Br dxz 97 -1.173515 2 Br dxz
27 -0.162448 1 Br dxy 96 0.162448 2 Br dxy
34 0.099186 1 Br dxz 103 -0.099186 2 Br dxz
Vector 23 Occ=2.000000D+00 E=-2.719406D+00
MO Center= -8.2D-07, 4.8D-13, 7.7D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.173287 1 Br dxy 96 1.173286 2 Br dxy
28 0.168046 1 Br dxz 97 0.168046 2 Br dxz
33 0.099155 1 Br dxy 102 0.099155 2 Br dxy
Vector 24 Occ=2.000000D+00 E=-2.719406D+00
MO Center= -8.3D-07, -6.5D-14, -1.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.173287 1 Br dxz 97 1.173286 2 Br dxz
27 -0.168046 1 Br dxy 96 -0.168046 2 Br dxy
34 0.099155 1 Br dxz 103 0.099155 2 Br dxz
Vector 25 Occ=2.000000D+00 E=-2.706234D+00
MO Center= 1.0D-05, 5.0D-13, -6.6D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185555 1 Br dyz 99 1.185566 2 Br dyz
36 0.098427 1 Br dyz 105 0.098427 2 Br dyz
Vector 26 Occ=2.000000D+00 E=-2.706234D+00
MO Center= 1.0D-05, 5.3D-13, -7.4D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592778 1 Br dyy 31 -0.592778 1 Br dzz
98 0.592783 2 Br dyy 100 -0.592783 2 Br dzz
35 0.049213 1 Br dyy 37 -0.049213 1 Br dzz
104 0.049214 2 Br dyy 106 -0.049214 2 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.706185D+00
MO Center= -1.0D-05, 4.9D-13, -6.4D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185605 1 Br dyz 99 -1.185595 2 Br dyz
36 0.098506 1 Br dyz 105 -0.098505 2 Br dyz
Vector 28 Occ=2.000000D+00 E=-2.706185D+00
MO Center= -1.0D-05, 5.5D-13, -6.5D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592803 1 Br dyy 31 -0.592803 1 Br dzz
98 -0.592797 2 Br dyy 100 0.592797 2 Br dzz
35 0.049253 1 Br dyy 37 -0.049253 1 Br dzz
104 -0.049252 2 Br dyy 106 0.049252 2 Br dzz
Vector 29 Occ=2.000000D+00 E=-8.796672D-01
MO Center= 1.8D-09, -2.8D-11, -6.4D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.429768 1 Br s 73 0.429768 2 Br s
6 0.260470 1 Br s 75 0.260470 2 Br s
5 0.160268 1 Br s 74 0.160268 2 Br s
14 0.060908 1 Br px 83 -0.060908 2 Br px
17 0.040404 1 Br px 86 -0.040404 2 Br px
Vector 30 Occ=2.000000D+00 E=-7.539442D-01
MO Center= -1.3D-09, -2.5D-11, -4.7D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.462795 1 Br s 73 -0.462795 2 Br s
6 0.337626 1 Br s 75 -0.337626 2 Br s
5 0.182467 1 Br s 74 -0.182467 2 Br s
7 0.088271 1 Br s 76 -0.088271 2 Br s
14 -0.033454 1 Br px 83 -0.033454 2 Br px
Vector 31 Occ=2.000000D+00 E=-4.435007D-01
MO Center= 1.8D-10, 1.3D-11, -3.8D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.291017 1 Br px 83 -0.291017 2 Br px
17 0.232949 1 Br px 86 -0.232949 2 Br px
4 -0.115849 1 Br s 73 -0.115849 2 Br s
20 0.106539 1 Br px 89 -0.106539 2 Br px
6 -0.079579 1 Br s 75 -0.079579 2 Br s
Vector 32 Occ=2.000000D+00 E=-3.824387D-01
MO Center= 2.9D-09, -8.9D-12, -5.5D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.309025 1 Br pz 85 0.309025 2 Br pz
19 0.222859 1 Br pz 88 0.222859 2 Br pz
22 0.147520 1 Br pz 91 0.147520 2 Br pz
15 0.069378 1 Br py 84 0.069378 2 Br py
62 0.052123 1 Br fxxz 131 0.052123 2 Br fxxz
Vector 33 Occ=2.000000D+00 E=-3.824387D-01
MO Center= 2.3D-09, 2.1D-10, -1.6D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.309025 1 Br py 84 0.309025 2 Br py
18 0.222859 1 Br py 87 0.222859 2 Br py
21 0.147520 1 Br py 90 0.147520 2 Br py
16 -0.069378 1 Br pz 85 -0.069378 2 Br pz
61 0.052123 1 Br fxxy 130 0.052123 2 Br fxxy
Vector 34 Occ=2.000000D+00 E=-2.985238D-01
MO Center= -2.7D-09, 8.5D-14, -9.4D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.331740 1 Br pz 85 -0.331740 2 Br pz
19 0.258123 1 Br pz 88 -0.258123 2 Br pz
22 0.202742 1 Br pz 91 -0.202742 2 Br pz
13 -0.062338 1 Br pz 82 0.062338 2 Br pz
62 0.045574 1 Br fxxz 131 -0.045574 2 Br fxxz
Vector 35 Occ=2.000000D+00 E=-2.985238D-01
MO Center= -2.2D-09, 2.2D-10, -1.2D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.331740 1 Br py 84 -0.331740 2 Br py
18 0.258123 1 Br py 87 -0.258123 2 Br py
21 0.202742 1 Br py 90 -0.202742 2 Br py
12 -0.062338 1 Br py 81 0.062338 2 Br py
61 0.045574 1 Br fxxy 130 -0.045574 2 Br fxxy
Vector 36 Occ=0.000000D+00 E=-1.306706D-01
MO Center= -7.2D-11, -4.3D-12, -4.5D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.365812 1 Br px 83 0.365812 2 Br px
20 0.275492 1 Br px 89 0.275492 2 Br px
17 0.254583 1 Br px 86 0.254583 2 Br px
6 0.187898 1 Br s 75 -0.187898 2 Br s
7 0.182757 1 Br s 76 -0.182757 2 Br s
Vector 37 Occ=0.000000D+00 E= 1.189267D-02
MO Center= 3.8D-08, 9.5D-09, -3.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.866853 1 Br s 76 1.866853 2 Br s
6 0.603857 1 Br s 75 0.603858 2 Br s
44 -0.519473 1 Br dxx 113 -0.519474 2 Br dxx
5 -0.481800 1 Br s 74 -0.481800 2 Br s
47 -0.475971 1 Br dyy 49 -0.475971 1 Br dzz
Vector 38 Occ=0.000000D+00 E= 3.743241D-02
MO Center= -6.0D-09, 6.9D-09, -5.6D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.722616 1 Br s 76 -2.722616 2 Br s
23 1.762657 1 Br px 92 1.762657 2 Br px
44 0.346642 1 Br dxx 113 -0.346642 2 Br dxx
14 -0.343400 1 Br px 83 -0.343400 2 Br px
20 0.298927 1 Br px 89 0.298927 2 Br px
Vector 39 Occ=0.000000D+00 E= 4.915918D-02
MO Center= -1.3D-08, -2.7D-09, -3.6D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.764223 1 Br py 93 0.764223 2 Br py
15 -0.659630 1 Br py 84 -0.659630 2 Br py
21 -0.602279 1 Br py 90 -0.602279 2 Br py
12 -0.306888 1 Br py 81 -0.306888 2 Br py
66 0.299842 1 Br fyyy 68 0.299842 1 Br fyzz
Vector 40 Occ=0.000000D+00 E= 4.915918D-02
MO Center= 1.9D-07, -2.8D-09, 1.7D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.764223 1 Br pz 94 0.764223 2 Br pz
16 -0.659629 1 Br pz 85 -0.659630 2 Br pz
22 -0.602279 1 Br pz 91 -0.602279 2 Br pz
13 -0.306888 1 Br pz 82 -0.306888 2 Br pz
67 0.299842 1 Br fyyz 69 0.299842 1 Br fzzz
Vector 41 Occ=0.000000D+00 E= 5.882673D-02
MO Center= -2.4D-08, -9.4D-09, 1.3D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.206306 1 Br px 92 -1.206306 2 Br px
14 -0.534481 1 Br px 83 0.534481 2 Br px
20 -0.499843 1 Br px 89 0.499843 2 Br px
63 0.274446 1 Br fxyy 65 0.274446 1 Br fxzz
132 -0.274446 2 Br fxyy 134 -0.274446 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 7.616967D-02
MO Center= 1.9D-08, -6.5D-09, -8.9D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.734887 1 Br py 93 -1.734887 2 Br py
21 -0.771869 1 Br py 90 0.771869 2 Br py
15 -0.685197 1 Br py 84 0.685197 2 Br py
61 0.337735 1 Br fxxy 130 -0.337735 2 Br fxxy
66 0.324921 1 Br fyyy 68 0.324921 1 Br fyzz
Vector 43 Occ=0.000000D+00 E= 7.616967D-02
MO Center= -1.9D-07, 5.9D-10, -1.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.734887 1 Br pz 94 -1.734887 2 Br pz
22 -0.771869 1 Br pz 91 0.771869 2 Br pz
16 -0.685197 1 Br pz 85 0.685197 2 Br pz
62 0.337735 1 Br fxxz 131 -0.337735 2 Br fxxz
67 0.324921 1 Br fyyz 69 0.324921 1 Br fzzz
Vector 44 Occ=0.000000D+00 E= 1.273385D-01
MO Center= -1.6D-08, -5.8D-09, 2.4D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.988977 1 Br s 76 -11.988978 2 Br s
23 3.340888 1 Br px 92 3.340888 2 Br px
6 -1.488981 1 Br s 75 1.488980 2 Br s
44 -1.435465 1 Br dxx 113 1.435465 2 Br dxx
47 -1.175880 1 Br dyy 49 -1.175880 1 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.334728D-01
MO Center= 2.2D-10, -5.8D-10, 2.7D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.966586 1 Br dyz 117 0.966586 2 Br dyz
36 0.149776 1 Br dyz 105 0.149776 2 Br dyz
30 -0.127905 1 Br dyz 99 -0.127905 2 Br dyz
42 0.052852 1 Br dyz 111 0.052852 2 Br dyz
64 0.032777 1 Br fxyz 133 -0.032777 2 Br fxyz
Vector 46 Occ=0.000000D+00 E= 1.334728D-01
MO Center= -4.6D-09, -4.2D-09, 8.4D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.483293 1 Br dyy 49 -0.483293 1 Br dzz
116 0.483293 2 Br dyy 118 -0.483293 2 Br dzz
35 0.074888 1 Br dyy 37 -0.074888 1 Br dzz
104 0.074888 2 Br dyy 106 -0.074888 2 Br dzz
29 -0.063952 1 Br dyy 31 0.063952 1 Br dzz
Vector 47 Occ=0.000000D+00 E= 1.537303D-01
MO Center= 1.9D-09, -9.8D-10, 1.6D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.798954 1 Br dxy 114 -0.798954 2 Br dxy
46 0.435325 1 Br dxz 115 -0.435325 2 Br dxz
21 -0.315154 1 Br py 90 -0.315154 2 Br py
22 -0.171717 1 Br pz 91 -0.171717 2 Br pz
39 0.164072 1 Br dxy 108 -0.164072 2 Br dxy
Vector 48 Occ=0.000000D+00 E= 1.537303D-01
MO Center= 4.8D-09, -9.4D-10, 1.4D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.798954 1 Br dxz 115 -0.798954 2 Br dxz
45 -0.435325 1 Br dxy 114 0.435325 2 Br dxy
22 -0.315154 1 Br pz 91 -0.315154 2 Br pz
21 0.171717 1 Br py 90 0.171717 2 Br py
40 0.164072 1 Br dxz 109 -0.164072 2 Br dxz
Vector 49 Occ=0.000000D+00 E= 2.185136D-01
MO Center= -1.9D-09, 1.4D-08, -1.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.601138 1 Br s 7 2.603106 1 Br s
75 2.601138 2 Br s 76 2.603106 2 Br s
47 -1.593774 1 Br dyy 49 -1.593774 1 Br dzz
116 -1.593774 2 Br dyy 118 -1.593774 2 Br dzz
23 1.054594 1 Br px 92 -1.054594 2 Br px
Vector 50 Occ=0.000000D+00 E= 2.239898D-01
MO Center= 4.4D-09, -1.6D-09, 8.3D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.735265 1 Br dyy 49 -0.735265 1 Br dzz
116 -0.735265 2 Br dyy 118 0.735265 2 Br dzz
35 0.085554 1 Br dyy 37 -0.085554 1 Br dzz
104 -0.085554 2 Br dyy 106 0.085554 2 Br dzz
29 -0.067116 1 Br dyy 31 0.067116 1 Br dzz
Vector 51 Occ=0.000000D+00 E= 2.239898D-01
MO Center= -2.3D-10, -1.1D-09, 2.4D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.470530 1 Br dyz 117 -1.470530 2 Br dyz
36 0.171107 1 Br dyz 105 -0.171107 2 Br dyz
30 -0.134232 1 Br dyz 99 0.134232 2 Br dyz
54 -0.029678 1 Br fxyz 123 -0.029678 2 Br fxyz
64 -0.025843 1 Br fxyz 133 -0.025843 2 Br fxyz
Vector 52 Occ=0.000000D+00 E= 2.372764D-01
MO Center= 5.8D-08, 1.1D-08, -7.2D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.713691 1 Br s 75 3.713691 2 Br s
7 2.432400 1 Br s 76 2.432400 2 Br s
44 -1.849735 1 Br dxx 113 -1.849735 2 Br dxx
20 1.312784 1 Br px 89 -1.312784 2 Br px
47 -1.162535 1 Br dyy 49 -1.162535 1 Br dzz
Vector 53 Occ=0.000000D+00 E= 2.667400D-01
MO Center= -4.1D-08, 4.2D-09, -5.9D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.188410 1 Br dxx 113 -4.188410 2 Br dxx
20 4.023040 1 Br px 89 4.023040 2 Br px
6 2.499955 1 Br s 75 -2.499955 2 Br s
23 1.157403 1 Br px 92 1.157403 2 Br px
60 1.032385 1 Br fxxx 129 1.032385 2 Br fxxx
Vector 54 Occ=0.000000D+00 E= 2.925105D-01
MO Center= 1.4D-07, 4.0D-11, -8.4D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.882049 1 Br dxy 114 1.882049 2 Br dxy
15 -1.440169 1 Br py 24 1.435642 1 Br py
84 1.440169 2 Br py 93 -1.435642 2 Br py
21 -1.330264 1 Br py 90 1.330264 2 Br py
61 1.091544 1 Br fxxy 130 -1.091544 2 Br fxxy
Vector 55 Occ=0.000000D+00 E= 2.925105D-01
MO Center= 4.5D-07, 5.9D-10, -9.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.882049 1 Br dxz 115 1.882049 2 Br dxz
16 -1.440168 1 Br pz 25 1.435642 1 Br pz
85 1.440169 2 Br pz 94 -1.435642 2 Br pz
22 -1.330264 1 Br pz 91 1.330265 2 Br pz
62 1.091543 1 Br fxxz 131 -1.091544 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 2.962141D-01
MO Center= -1.3D-07, -1.6D-08, 1.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.626655 1 Br py 90 2.626655 2 Br py
15 2.330903 1 Br py 84 2.330903 2 Br py
61 -1.582155 1 Br fxxy 130 -1.582155 2 Br fxxy
66 -1.555881 1 Br fyyy 68 -1.555881 1 Br fyzz
135 -1.555880 2 Br fyyy 137 -1.555881 2 Br fyzz
Vector 57 Occ=0.000000D+00 E= 2.962141D-01
MO Center= -4.7D-07, 3.8D-09, 2.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.626655 1 Br pz 91 2.626654 2 Br pz
16 2.330903 1 Br pz 85 2.330902 2 Br pz
62 -1.582156 1 Br fxxz 131 -1.582155 2 Br fxxz
67 -1.555881 1 Br fyyz 69 -1.555881 1 Br fzzz
136 -1.555881 2 Br fyyz 138 -1.555880 2 Br fzzz
Vector 58 Occ=0.000000D+00 E= 3.472586D-01
MO Center= -8.0D-09, 1.3D-08, -1.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.021130 1 Br s 76 -15.021130 2 Br s
23 3.067737 1 Br px 92 3.067737 2 Br px
47 -2.885509 1 Br dyy 49 -2.885509 1 Br dzz
116 2.885509 2 Br dyy 118 2.885509 2 Br dzz
44 -2.293616 1 Br dxx 113 2.293616 2 Br dxx
Vector 59 Occ=0.000000D+00 E= 3.829313D-01
MO Center= 5.8D-09, 1.6D-09, 1.1D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.982844 1 Br pz 91 -3.982844 2 Br pz
46 2.745890 1 Br dxz 115 2.745890 2 Br dxz
16 1.983603 1 Br pz 85 -1.983603 2 Br pz
67 -1.535913 1 Br fyyz 69 -1.535913 1 Br fzzz
136 1.535913 2 Br fyyz 138 1.535913 2 Br fzzz
Vector 60 Occ=0.000000D+00 E= 3.829313D-01
MO Center= -3.1D-09, -1.3D-08, 8.8D-10, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.982844 1 Br py 90 -3.982844 2 Br py
45 2.745890 1 Br dxy 114 2.745890 2 Br dxy
15 1.983603 1 Br py 84 -1.983603 2 Br py
66 -1.535913 1 Br fyyy 68 -1.535913 1 Br fyzz
135 1.535913 2 Br fyyy 137 1.535913 2 Br fyzz
Vector 61 Occ=0.000000D+00 E= 3.889602D-01
MO Center= -3.2D-09, 1.1D-11, 4.8D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.917333 1 Br px 89 -2.917332 2 Br px
14 1.950464 1 Br px 83 -1.950464 2 Br px
6 -1.852573 1 Br s 75 -1.852573 2 Br s
63 -1.739905 1 Br fxyy 65 -1.739905 1 Br fxzz
132 1.739905 2 Br fxyy 134 1.739905 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.066394D-01
MO Center= 1.6D-09, -2.5D-12, 1.9D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.371326 1 Br dxz 46 -1.366808 1 Br dxz
109 -1.371326 2 Br dxz 115 1.366808 2 Br dxz
62 0.285347 1 Br fxxz 131 0.285347 2 Br fxxz
22 0.282201 1 Br pz 91 0.282201 2 Br pz
28 -0.200277 1 Br dxz 97 0.200277 2 Br dxz
Vector 63 Occ=0.000000D+00 E= 5.066394D-01
MO Center= 9.5D-10, -1.4D-10, 4.2D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.371326 1 Br dxy 45 -1.366808 1 Br dxy
108 -1.371326 2 Br dxy 114 1.366808 2 Br dxy
61 0.285347 1 Br fxxy 130 0.285347 2 Br fxxy
21 0.282201 1 Br py 90 0.282201 2 Br py
27 -0.200277 1 Br dxy 96 0.200277 2 Br dxy
Vector 64 Occ=0.000000D+00 E= 5.489551D-01
MO Center= 3.8D-09, 5.5D-10, -1.1D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.391419 1 Br px 89 24.391419 2 Br px
6 16.310590 1 Br s 75 -16.310590 2 Br s
44 12.141292 1 Br dxx 113 -12.141292 2 Br dxx
63 -3.068380 1 Br fxyy 65 -3.068380 1 Br fxzz
132 -3.068380 2 Br fxyy 134 -3.068380 2 Br fxzz
Vector 65 Occ=0.000000D+00 E= 5.579566D-01
MO Center= 2.6D-09, -8.5D-11, 8.4D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.501335 1 Br dyz 111 1.501335 2 Br dyz
48 -1.132418 1 Br dyz 117 -1.132418 2 Br dyz
64 0.714081 1 Br fxyz 133 -0.714081 2 Br fxyz
30 -0.220955 1 Br dyz 99 -0.220955 2 Br dyz
36 0.077824 1 Br dyz 105 0.077824 2 Br dyz
Vector 66 Occ=0.000000D+00 E= 5.579568D-01
MO Center= 1.9D-09, -4.7D-10, 2.4D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.750667 1 Br dyy 43 -0.750667 1 Br dzz
110 0.750667 2 Br dyy 112 -0.750667 2 Br dzz
47 -0.566209 1 Br dyy 49 0.566209 1 Br dzz
116 -0.566209 2 Br dyy 118 0.566209 2 Br dzz
63 0.357042 1 Br fxyy 65 -0.357042 1 Br fxzz
Vector 67 Occ=0.000000D+00 E= 5.694193D-01
MO Center= -6.5D-09, 8.1D-11, -5.8D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.522085 1 Br px 83 -1.522085 2 Br px
44 -1.247476 1 Br dxx 113 -1.247476 2 Br dxx
38 0.952256 1 Br dxx 107 0.952255 2 Br dxx
6 0.906828 1 Br s 75 0.906829 2 Br s
11 0.887736 1 Br px 80 -0.887736 2 Br px
Vector 68 Occ=0.000000D+00 E= 6.228428D-01
MO Center= -2.2D-09, -1.8D-10, 5.5D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.667842 1 Br dyz 111 -1.667842 2 Br dyz
48 -1.619585 1 Br dyz 117 1.619585 2 Br dyz
30 -0.250857 1 Br dyz 99 0.250857 2 Br dyz
64 -0.144906 1 Br fxyz 133 -0.144906 2 Br fxyz
36 0.115854 1 Br dyz 105 -0.115854 2 Br dyz
Vector 69 Occ=0.000000D+00 E= 6.228431D-01
MO Center= -1.1D-09, -4.9D-10, 1.5D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.833921 1 Br dyy 43 -0.833921 1 Br dzz
110 -0.833921 2 Br dyy 112 0.833921 2 Br dzz
47 -0.809793 1 Br dyy 49 0.809793 1 Br dzz
116 0.809793 2 Br dyy 118 -0.809793 2 Br dzz
29 -0.125428 1 Br dyy 31 0.125428 1 Br dzz
Vector 70 Occ=0.000000D+00 E= 6.910170D-01
MO Center= -2.1D-10, -1.3D-09, -7.0D-12, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.011613 1 Br dxy 114 3.011613 2 Br dxy
39 -1.555239 1 Br dxy 108 -1.555239 2 Br dxy
61 1.368747 1 Br fxxy 130 -1.368747 2 Br fxxy
15 -1.352264 1 Br py 84 1.352264 2 Br py
12 -0.707732 1 Br py 81 0.707732 2 Br py
Vector 71 Occ=0.000000D+00 E= 6.910170D-01
MO Center= -1.4D-09, -2.5D-13, 5.0D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.011613 1 Br dxz 115 3.011613 2 Br dxz
40 -1.555239 1 Br dxz 109 -1.555239 2 Br dxz
62 1.368747 1 Br fxxz 131 -1.368747 2 Br fxxz
16 -1.352264 1 Br pz 85 1.352264 2 Br pz
13 -0.707732 1 Br pz 82 0.707732 2 Br pz
Vector 72 Occ=0.000000D+00 E= 7.042886D-01
MO Center= -7.3D-13, 8.8D-12, 1.1D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.457290 1 Br fxyz 133 -2.457290 2 Br fxyz
42 -0.529646 1 Br dyz 111 -0.529646 2 Br dyz
54 -0.242154 1 Br fxyz 123 0.242154 2 Br fxyz
48 0.187895 1 Br dyz 117 0.187895 2 Br dyz
30 0.087222 1 Br dyz 99 0.087222 2 Br dyz
Vector 73 Occ=0.000000D+00 E= 7.042887D-01
MO Center= -2.0D-10, -2.6D-11, 7.2D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.228645 1 Br fxyy 65 -1.228645 1 Br fxzz
132 -1.228645 2 Br fxyy 134 1.228645 2 Br fxzz
41 -0.264823 1 Br dyy 43 0.264823 1 Br dzz
110 -0.264823 2 Br dyy 112 0.264823 2 Br dzz
53 -0.121077 1 Br fxyy 55 0.121077 1 Br fxzz
Vector 74 Occ=0.000000D+00 E= 7.224127D-01
MO Center= 1.2D-09, -4.3D-11, -3.9D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.345096 1 Br fyzz 137 1.345096 2 Br fyzz
67 -1.147240 1 Br fyyz 136 -1.147240 2 Br fyyz
66 -0.448370 1 Br fyyy 135 -0.448370 2 Br fyyy
69 0.382417 1 Br fzzz 138 0.382417 2 Br fzzz
58 -0.187347 1 Br fyzz 127 -0.187347 2 Br fyzz
Vector 75 Occ=0.000000D+00 E= 7.224127D-01
MO Center= 1.2D-09, 8.6D-13, 6.5D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.345096 1 Br fyyz 136 1.345096 2 Br fyyz
68 1.147240 1 Br fyzz 137 1.147240 2 Br fyzz
69 -0.448370 1 Br fzzz 138 -0.448370 2 Br fzzz
66 -0.382417 1 Br fyyy 135 -0.382417 2 Br fyyy
57 -0.187347 1 Br fyyz 126 -0.187347 2 Br fyyz
Vector 76 Occ=0.000000D+00 E= 7.294389D-01
MO Center= 2.5D-09, 1.4D-09, 8.8D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.700908 1 Br s 76 -3.700908 2 Br s
14 -2.989047 1 Br px 83 -2.989047 2 Br px
60 2.967001 1 Br fxxx 129 2.967001 2 Br fxxx
6 -2.052816 1 Br s 75 2.052816 2 Br s
11 -1.517739 1 Br px 80 -1.517738 2 Br px
Vector 77 Occ=0.000000D+00 E= 8.267706D-01
MO Center= -1.2D-09, -2.9D-11, 8.2D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.669838 1 Br fyzz 137 -1.669838 2 Br fyzz
67 0.951181 1 Br fyyz 136 -0.951181 2 Br fyyz
66 -0.556619 1 Br fyyy 135 0.556619 2 Br fyyy
69 -0.317064 1 Br fzzz 138 0.317064 2 Br fzzz
58 -0.191374 1 Br fyzz 127 0.191374 2 Br fyzz
Vector 78 Occ=0.000000D+00 E= 8.267706D-01
MO Center= -1.2D-09, -2.0D-11, -5.1D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.669838 1 Br fyyz 136 -1.669838 2 Br fyyz
68 -0.951181 1 Br fyzz 137 0.951181 2 Br fyzz
69 -0.556619 1 Br fzzz 138 0.556619 2 Br fzzz
66 0.317064 1 Br fyyy 135 -0.317064 2 Br fyyy
57 -0.191374 1 Br fyyz 126 0.191374 2 Br fyyz
Vector 79 Occ=0.000000D+00 E= 8.481626D-01
MO Center= -4.2D-08, 6.0D-08, 2.6D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 18.244617 1 Br s 75 18.244616 2 Br s
5 -5.403586 1 Br s 74 -5.403585 2 Br s
38 -4.375117 1 Br dxx 107 -4.375116 2 Br dxx
41 -4.294928 1 Br dyy 43 -4.294928 1 Br dzz
110 -4.294927 2 Br dyy 112 -4.294927 2 Br dzz
Vector 80 Occ=0.000000D+00 E= 8.967227D-01
MO Center= -3.9D-09, -1.6D-10, -2.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.878937 1 Br pz 85 2.878936 2 Br pz
62 -2.852804 1 Br fxxz 131 -2.852804 2 Br fxxz
13 1.485118 1 Br pz 82 1.485117 2 Br pz
22 1.066494 1 Br pz 91 1.066494 2 Br pz
40 0.926148 1 Br dxz 109 -0.926148 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 8.967227D-01
MO Center= -4.0D-10, -7.8D-09, 5.7D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.878936 1 Br py 84 2.878936 2 Br py
61 -2.852804 1 Br fxxy 130 -2.852804 2 Br fxxy
12 1.485117 1 Br py 81 1.485117 2 Br py
21 1.066494 1 Br py 90 1.066494 2 Br py
39 0.926148 1 Br dxy 108 -0.926148 2 Br dxy
Vector 82 Occ=0.000000D+00 E= 9.349764D-01
MO Center= -1.4D-07, 1.6D-09, -7.9D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.674300 1 Br pz 85 6.674299 2 Br pz
67 -3.571834 1 Br fyyz 69 -3.571833 1 Br fzzz
136 -3.571834 2 Br fyyz 138 -3.571832 2 Br fzzz
13 3.521908 1 Br pz 82 3.521908 2 Br pz
22 2.710171 1 Br pz 91 2.710170 2 Br pz
Vector 83 Occ=0.000000D+00 E= 9.349764D-01
MO Center= -1.3D-08, -4.7D-08, -1.7D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.674300 1 Br py 84 6.674300 2 Br py
66 -3.571832 1 Br fyyy 68 -3.571834 1 Br fyzz
135 -3.571832 2 Br fyyy 137 -3.571834 2 Br fyzz
12 3.521908 1 Br py 81 3.521908 2 Br py
21 2.710171 1 Br py 90 2.710171 2 Br py
Vector 84 Occ=0.000000D+00 E= 9.481801D-01
MO Center= -4.6D-08, 4.0D-10, -1.8D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.555921 1 Br px 83 -6.555920 2 Br px
63 -4.556661 1 Br fxyy 65 -4.556661 1 Br fxzz
132 4.556661 2 Br fxyy 134 4.556661 2 Br fxzz
20 4.008481 1 Br px 89 -4.008481 2 Br px
11 3.465377 1 Br px 80 -3.465377 2 Br px
Vector 85 Occ=0.000000D+00 E= 9.784118D-01
MO Center= 8.0D-08, 1.7D-07, -7.7D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.349878 1 Br s 76 -11.349878 2 Br s
6 6.399100 1 Br s 75 -6.399100 2 Br s
38 -3.933796 1 Br dxx 107 3.933796 2 Br dxx
47 -3.542973 1 Br dyy 49 -3.542973 1 Br dzz
116 3.542973 2 Br dyy 118 3.542973 2 Br dzz
Vector 86 Occ=0.000000D+00 E= 9.887354D-01
MO Center= 1.6D-07, -2.3D-10, -3.1D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.335214 1 Br pz 85 -7.335215 2 Br pz
22 4.418696 1 Br pz 91 -4.418696 2 Br pz
67 -4.119061 1 Br fyyz 69 -4.119059 1 Br fzzz
136 4.119061 2 Br fyyz 138 4.119059 2 Br fzzz
13 3.864167 1 Br pz 82 -3.864167 2 Br pz
Vector 87 Occ=0.000000D+00 E= 9.887354D-01
MO Center= -4.9D-09, -1.6D-07, 2.9D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.335215 1 Br py 84 -7.335215 2 Br py
21 4.418696 1 Br py 90 -4.418696 2 Br py
66 -4.119059 1 Br fyyy 68 -4.119061 1 Br fyzz
135 4.119059 2 Br fyyy 137 4.119061 2 Br fyzz
12 3.864167 1 Br py 81 -3.864167 2 Br py
Vector 88 Occ=0.000000D+00 E= 9.954854D-01
MO Center= -5.6D-10, 5.2D-10, -1.4D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.952825 1 Br fxyz 133 3.952825 2 Br fxyz
48 0.587739 1 Br dyz 117 -0.587739 2 Br dyz
54 -0.371047 1 Br fxyz 123 -0.371047 2 Br fxyz
36 0.042057 1 Br dyz 105 -0.042057 2 Br dyz
42 0.035523 1 Br dyz 111 -0.035523 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 9.954855D-01
MO Center= -7.7D-10, -1.3D-10, -4.6D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.976412 1 Br fxyy 65 -1.976412 1 Br fxzz
132 1.976412 2 Br fxyy 134 -1.976412 2 Br fxzz
47 0.293870 1 Br dyy 49 -0.293870 1 Br dzz
116 -0.293870 2 Br dyy 118 0.293870 2 Br dzz
53 -0.185523 1 Br fxyy 55 0.185523 1 Br fxzz
Vector 90 Occ=0.000000D+00 E= 1.160959D+00
MO Center= 1.6D-08, 2.1D-10, -4.8D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.967365 1 Br px 83 -3.967365 2 Br px
60 -2.341776 1 Br fxxx 129 2.341776 2 Br fxxx
6 2.214774 1 Br s 75 2.214774 2 Br s
11 2.052404 1 Br px 80 -2.052404 2 Br px
44 -1.437472 1 Br dxx 113 -1.437472 2 Br dxx
Vector 91 Occ=0.000000D+00 E= 1.177697D+00
MO Center= -1.1D-08, 8.9D-10, -4.9D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 19.134858 1 Br px 89 19.134858 2 Br px
6 13.394650 1 Br s 75 -13.394651 2 Br s
44 8.636883 1 Br dxx 113 -8.636883 2 Br dxx
14 5.583194 1 Br px 83 5.583194 2 Br px
63 -5.542351 1 Br fxyy 65 -5.542351 1 Br fxzz
Vector 92 Occ=0.000000D+00 E= 1.243612D+00
MO Center= -4.2D-10, 1.1D-10, 4.8D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.015548 1 Br fxxy 130 -5.015548 2 Br fxxy
45 2.286375 1 Br dxy 114 2.286375 2 Br dxy
15 -2.073452 1 Br py 84 2.073452 2 Br py
39 1.250839 1 Br dxy 108 1.250839 2 Br dxy
12 -1.111989 1 Br py 81 1.111989 2 Br py
Vector 93 Occ=0.000000D+00 E= 1.243612D+00
MO Center= -1.3D-10, 1.1D-11, 7.0D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.015548 1 Br fxxz 131 -5.015548 2 Br fxxz
46 2.286375 1 Br dxz 115 2.286375 2 Br dxz
16 -2.073452 1 Br pz 85 2.073452 2 Br pz
40 1.250839 1 Br dxz 109 1.250839 2 Br dxz
13 -1.111989 1 Br pz 82 1.111989 2 Br pz
Vector 94 Occ=0.000000D+00 E= 1.486498D+00
MO Center= 2.9D-09, 3.2D-09, 1.0D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.488533 1 Br s 75 -7.488534 2 Br s
38 -7.050064 1 Br dxx 107 7.050064 2 Br dxx
60 -4.762209 1 Br fxxx 129 -4.762209 2 Br fxxx
5 -3.608000 1 Br s 74 3.608000 2 Br s
41 -3.518655 1 Br dyy 43 -3.518655 1 Br dzz
Vector 95 Occ=0.000000D+00 E= 1.571369D+00
MO Center= -3.7D-08, 2.9D-09, 1.5D-08, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.976153 1 Br s 75 43.976151 2 Br s
5 -13.237212 1 Br s 74 -13.237212 2 Br s
38 -12.883284 1 Br dxx 107 -12.883283 2 Br dxx
41 -12.762716 1 Br dyy 43 -12.762716 1 Br dzz
110 -12.762716 2 Br dyy 112 -12.762716 2 Br dzz
Vector 96 Occ=0.000000D+00 E= 1.933226D+00
MO Center= -2.4D-09, 3.6D-11, -3.7D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.921130 1 Br dyz 105 1.921130 2 Br dyz
42 -1.798791 1 Br dyz 111 -1.798791 2 Br dyz
48 0.655516 1 Br dyz 117 0.655516 2 Br dyz
30 -0.568602 1 Br dyz 99 -0.568602 2 Br dyz
54 0.125239 1 Br fxyz 123 -0.125239 2 Br fxyz
Vector 97 Occ=0.000000D+00 E= 1.933226D+00
MO Center= -2.6D-08, -1.8D-09, -7.5D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.960565 1 Br dyy 37 -0.960565 1 Br dzz
104 0.960565 2 Br dyy 106 -0.960565 2 Br dzz
41 -0.899395 1 Br dyy 43 0.899396 1 Br dzz
110 -0.899396 2 Br dyy 112 0.899395 2 Br dzz
47 0.327759 1 Br dyy 49 -0.327758 1 Br dzz
Vector 98 Occ=0.000000D+00 E= 1.961727D+00
MO Center= 2.5D-09, 1.6D-10, 4.5D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.965841 1 Br pz 85 1.965841 2 Br pz
62 -1.877742 1 Br fxxz 131 -1.877742 2 Br fxxz
15 1.482087 1 Br py 84 1.482087 2 Br py
61 -1.415667 1 Br fxxy 130 -1.415667 2 Br fxxy
40 1.183583 1 Br dxz 109 -1.183583 2 Br dxz
Vector 99 Occ=0.000000D+00 E= 1.961727D+00
MO Center= 1.3D-09, -2.9D-10, 2.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.965841 1 Br py 84 1.965841 2 Br py
61 -1.877742 1 Br fxxy 130 -1.877742 2 Br fxxy
16 -1.482087 1 Br pz 85 -1.482087 2 Br pz
62 1.415667 1 Br fxxz 131 1.415667 2 Br fxxz
39 1.183583 1 Br dxy 108 -1.183583 2 Br dxy
Vector 100 Occ=0.000000D+00 E= 1.980489D+00
MO Center= 3.5D-09, 8.4D-10, 2.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.802786 1 Br fyzz 127 1.802786 2 Br fyzz
57 -1.588731 1 Br fyyz 126 -1.588731 2 Br fyyz
68 -1.126515 1 Br fyzz 137 -1.126515 2 Br fyzz
67 0.992758 1 Br fyyz 136 0.992758 2 Br fyyz
56 -0.600920 1 Br fyyy 125 -0.600920 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 1.980489D+00
MO Center= 3.4D-09, 1.9D-10, 1.7D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.802786 1 Br fyyz 126 1.802786 2 Br fyyz
58 1.588731 1 Br fyzz 127 1.588731 2 Br fyzz
67 -1.126515 1 Br fyyz 136 -1.126515 2 Br fyyz
68 -0.992758 1 Br fyzz 137 -0.992758 2 Br fyzz
59 -0.600920 1 Br fzzz 128 -0.600920 2 Br fzzz
Vector 102 Occ=0.000000D+00 E= 1.987812D+00
MO Center= 3.6D-09, -4.1D-10, -2.6D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.979257 1 Br fxyz 123 -3.979257 2 Br fxyz
64 -2.510301 1 Br fxyz 133 2.510301 2 Br fxyz
42 0.127320 1 Br dyz 111 0.127320 2 Br dyz
36 -0.081739 1 Br dyz 105 -0.081739 2 Br dyz
48 0.027215 1 Br dyz 117 0.027215 2 Br dyz
Vector 103 Occ=0.000000D+00 E= 1.987812D+00
MO Center= 4.0D-09, -9.0D-10, -1.1D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.989628 1 Br fxyy 55 -1.989628 1 Br fxzz
122 -1.989628 2 Br fxyy 124 1.989628 2 Br fxzz
63 -1.255151 1 Br fxyy 65 1.255150 1 Br fxzz
132 1.255151 2 Br fxyy 134 -1.255151 2 Br fxzz
41 0.063663 1 Br dyy 43 -0.063663 1 Br dzz
Vector 104 Occ=0.000000D+00 E= 1.994679D+00
MO Center= 1.9D-09, -7.3D-11, -3.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.995593 1 Br dyz 111 1.995593 2 Br dyz
36 1.948758 1 Br dyz 105 -1.948758 2 Br dyz
48 0.854794 1 Br dyz 117 -0.854794 2 Br dyz
64 -0.739289 1 Br fxyz 133 -0.739289 2 Br fxyz
54 0.617142 1 Br fxyz 123 0.617142 2 Br fxyz
Vector 105 Occ=0.000000D+00 E= 1.994679D+00
MO Center= 2.5D-08, -1.9D-09, -4.8D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.997797 1 Br dyy 43 0.997796 1 Br dzz
110 0.997797 2 Br dyy 112 -0.997796 2 Br dzz
35 0.974378 1 Br dyy 37 -0.974378 1 Br dzz
104 -0.974378 2 Br dyy 106 0.974379 2 Br dzz
47 0.427396 1 Br dyy 49 -0.427397 1 Br dzz
Vector 106 Occ=0.000000D+00 E= 1.998860D+00
MO Center= 1.5D-09, 3.2D-09, 2.4D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.540902 1 Br pz 85 2.540902 2 Br pz
62 -1.967507 1 Br fxxz 131 -1.967507 2 Br fxxz
13 1.451340 1 Br pz 82 1.451340 2 Br pz
15 -1.301431 1 Br py 84 -1.301431 2 Br py
34 1.218073 1 Br dxz 103 -1.218073 2 Br dxz
Vector 107 Occ=0.000000D+00 E= 1.998860D+00
MO Center= 9.8D-10, -2.4D-09, -1.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.540902 1 Br py 84 2.540902 2 Br py
61 -1.967507 1 Br fxxy 130 -1.967507 2 Br fxxy
12 1.451340 1 Br py 81 1.451340 2 Br py
16 1.301431 1 Br pz 85 1.301431 2 Br pz
33 1.218073 1 Br dxy 102 -1.218073 2 Br dxy
Vector 108 Occ=0.000000D+00 E= 2.027195D+00
MO Center= -3.3D-09, 7.2D-10, 1.9D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.082790 1 Br fyzz 127 -2.082790 2 Br fyzz
68 -1.474076 1 Br fyzz 137 1.474076 2 Br fyzz
57 1.343320 1 Br fyyz 126 -1.343320 2 Br fyyz
67 -0.950722 1 Br fyyz 136 0.950722 2 Br fyyz
56 -0.694259 1 Br fyyy 125 0.694259 2 Br fyyy
Vector 109 Occ=0.000000D+00 E= 2.027195D+00
MO Center= -3.6D-09, 7.1D-10, 3.1D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.082790 1 Br fyyz 126 -2.082790 2 Br fyyz
67 -1.474076 1 Br fyyz 136 1.474076 2 Br fyyz
58 -1.343320 1 Br fyzz 127 1.343320 2 Br fyzz
68 0.950722 1 Br fyzz 137 -0.950722 2 Br fyzz
59 -0.694259 1 Br fzzz 128 0.694259 2 Br fzzz
Vector 110 Occ=0.000000D+00 E= 2.049108D+00
MO Center= -1.2D-08, 3.1D-10, 4.6D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.556062 1 Br s 75 7.556057 2 Br s
38 -2.724769 1 Br dxx 107 -2.724767 2 Br dxx
5 -2.525592 1 Br s 74 -2.525591 2 Br s
41 -2.394470 1 Br dyy 43 -2.394470 1 Br dzz
110 -2.394468 2 Br dyy 112 -2.394468 2 Br dzz
Vector 111 Occ=0.000000D+00 E= 2.078240D+00
MO Center= 4.0D-08, 1.7D-08, 1.9D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.581133 1 Br s 75 -43.581136 2 Br s
7 18.152998 1 Br s 76 -18.152998 2 Br s
38 -16.323265 1 Br dxx 107 16.323266 2 Br dxx
5 -14.942965 1 Br s 74 14.942966 2 Br s
41 -13.247928 1 Br dyy 43 -13.247928 1 Br dzz
Vector 112 Occ=0.000000D+00 E= 2.085369D+00
MO Center= -2.9D-09, -1.0D-10, 4.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.216831 1 Br fxyz 123 4.216831 2 Br fxyz
64 -3.707221 1 Br fxyz 133 -3.707221 2 Br fxyz
48 -0.492297 1 Br dyz 117 0.492297 2 Br dyz
36 -0.268939 1 Br dyz 105 0.268939 2 Br dyz
42 0.252662 1 Br dyz 111 -0.252662 2 Br dyz
Vector 113 Occ=0.000000D+00 E= 2.085369D+00
MO Center= -1.9D-09, -6.9D-11, 9.6D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.108414 1 Br fxyy 55 -2.108415 1 Br fxzz
122 2.108414 2 Br fxyy 124 -2.108415 2 Br fxzz
63 -1.853610 1 Br fxyy 65 1.853610 1 Br fxzz
132 -1.853610 2 Br fxyy 134 1.853610 2 Br fxzz
47 -0.246151 1 Br dyy 49 0.246148 1 Br dzz
Vector 114 Occ=0.000000D+00 E= 2.139092D+00
MO Center= -5.6D-09, 8.4D-11, -5.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.869241 1 Br pz 85 -4.869241 2 Br pz
40 2.979203 1 Br dxz 109 2.979203 2 Br dxz
13 2.785654 1 Br pz 82 -2.785654 2 Br pz
52 -2.194077 1 Br fxxz 121 2.194077 2 Br fxxz
34 -1.995277 1 Br dxz 103 -1.995277 2 Br dxz
Vector 115 Occ=0.000000D+00 E= 2.139092D+00
MO Center= 4.0D-10, -5.6D-09, -2.8D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.869241 1 Br py 84 -4.869241 2 Br py
39 2.979203 1 Br dxy 108 2.979203 2 Br dxy
12 2.785654 1 Br py 81 -2.785654 2 Br py
51 -2.194077 1 Br fxxy 120 2.194077 2 Br fxxy
33 -1.995277 1 Br dxy 102 -1.995277 2 Br dxy
Vector 116 Occ=0.000000D+00 E= 2.219789D+00
MO Center= -2.0D-08, -3.4D-09, -3.6D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.624910 1 Br fxxz 121 -2.624909 2 Br fxxz
51 2.347907 1 Br fxxy 120 -2.347907 2 Br fxxy
16 -2.123529 1 Br pz 85 2.123528 2 Br pz
15 -1.899436 1 Br py 84 1.899436 2 Br py
46 -1.453894 1 Br dxz 115 -1.453894 2 Br dxz
Vector 117 Occ=0.000000D+00 E= 2.219789D+00
MO Center= -1.3D-08, -3.4D-09, 2.7D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.624909 1 Br fxxy 120 -2.624909 2 Br fxxy
52 -2.347907 1 Br fxxz 121 2.347907 2 Br fxxz
15 -2.123529 1 Br py 84 2.123529 2 Br py
16 1.899437 1 Br pz 85 -1.899436 2 Br pz
45 -1.453894 1 Br dxy 114 -1.453894 2 Br dxy
Vector 118 Occ=0.000000D+00 E= 2.278530D+00
MO Center= -1.3D-07, 3.2D-09, -1.1D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.673696 1 Br pz 85 17.673693 2 Br pz
13 10.123754 1 Br pz 82 10.123753 2 Br pz
19 -5.889379 1 Br pz 88 -5.889378 2 Br pz
67 -5.685747 1 Br fyyz 69 -5.685745 1 Br fzzz
136 -5.685746 2 Br fyyz 138 -5.685745 2 Br fzzz
Vector 119 Occ=0.000000D+00 E= 2.278530D+00
MO Center= -6.6D-09, -1.3D-08, -3.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 17.673695 1 Br py 84 17.673695 2 Br py
12 10.123754 1 Br py 81 10.123754 2 Br py
18 -5.889379 1 Br py 87 -5.889379 2 Br py
66 -5.685745 1 Br fyyy 68 -5.685747 1 Br fyzz
135 -5.685745 2 Br fyyy 137 -5.685747 2 Br fyzz
Vector 120 Occ=0.000000D+00 E= 2.304466D+00
MO Center= -2.3D-08, -7.6D-10, -1.3D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.709924 1 Br px 83 -8.709923 2 Br px
11 5.039277 1 Br px 80 -5.039276 2 Br px
6 4.180302 1 Br s 75 4.180301 2 Br s
63 -3.869042 1 Br fxyy 65 -3.869042 1 Br fxzz
132 3.869041 2 Br fxyy 134 3.869041 2 Br fxzz
Vector 121 Occ=0.000000D+00 E= 2.331224D+00
MO Center= -5.2D-09, 6.8D-09, 4.0D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.350598 1 Br s 75 -24.350599 2 Br s
20 13.436517 1 Br px 89 13.436517 2 Br px
14 9.705325 1 Br px 83 9.705324 2 Br px
7 6.761503 1 Br s 76 -6.761503 2 Br s
11 5.545399 1 Br px 63 -5.544693 1 Br fxyy
Vector 122 Occ=0.000000D+00 E= 2.365105D+00
MO Center= 1.5D-08, -1.5D-09, -1.6D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.267329 1 Br px 83 -17.267329 2 Br px
11 9.867158 1 Br px 80 -9.867158 2 Br px
6 -8.605790 1 Br s 75 -8.605787 2 Br s
60 -5.945496 1 Br fxxx 129 5.945496 2 Br fxxx
17 -5.588664 1 Br px 86 5.588664 2 Br px
Vector 123 Occ=0.000000D+00 E= 2.390205D+00
MO Center= 1.7D-07, 5.6D-10, -1.1D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.495689 1 Br pz 85 -18.495692 2 Br pz
13 10.600371 1 Br pz 82 -10.600373 2 Br pz
62 -7.343476 1 Br fxxz 131 7.343477 2 Br fxxz
19 -6.262055 1 Br pz 88 6.262055 2 Br pz
67 -5.967071 1 Br fyyz 69 -5.967070 1 Br fzzz
Vector 124 Occ=0.000000D+00 E= 2.390205D+00
MO Center= -7.4D-09, -1.5D-08, -4.6D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.495690 1 Br py 84 -18.495690 2 Br py
12 10.600372 1 Br py 81 -10.600372 2 Br py
61 -7.343476 1 Br fxxy 130 7.343476 2 Br fxxy
18 -6.262055 1 Br py 87 6.262055 2 Br py
66 -5.967070 1 Br fyyy 68 -5.967072 1 Br fyzz
Vector 125 Occ=0.000000D+00 E= 2.738718D+00
MO Center= 8.3D-10, -6.2D-10, -5.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.153183 1 Br s 75 -20.153183 2 Br s
14 9.318450 1 Br px 83 9.318449 2 Br px
41 -5.871755 1 Br dyy 43 -5.871755 1 Br dzz
110 5.871755 2 Br dyy 112 5.871755 2 Br dzz
5 -5.552492 1 Br s 74 5.552492 2 Br s
Vector 126 Occ=0.000000D+00 E= 2.817623D+00
MO Center= 2.5D-08, -3.5D-09, -5.0D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 30.645977 1 Br s 75 -30.645978 2 Br s
14 -17.178135 1 Br px 83 -17.178135 2 Br px
5 -11.227456 1 Br s 74 11.227456 2 Br s
41 -10.342909 1 Br dyy 43 -10.342909 1 Br dzz
110 10.342909 2 Br dyy 112 10.342909 2 Br dzz
Vector 127 Occ=0.000000D+00 E= 4.381546D+00
MO Center= -3.9D-09, 1.8D-08, 2.8D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.039864 1 Br px 83 -11.039863 2 Br px
11 5.934530 1 Br px 80 -5.934529 2 Br px
5 5.539885 1 Br s 74 5.539885 2 Br s
6 -5.431832 1 Br s 75 -5.431832 2 Br s
3 -4.684820 1 Br s 72 -4.684820 2 Br s
Vector 128 Occ=0.000000D+00 E= 4.403083D+00
MO Center= -3.8D-07, 6.4D-09, -2.8D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.969087 1 Br pz 85 25.969078 2 Br pz
13 13.865168 1 Br pz 82 13.865163 2 Br pz
52 -9.550700 1 Br fxxz 121 -9.550696 2 Br fxxz
57 -9.400333 1 Br fyyz 59 -9.400333 1 Br fzzz
126 -9.400330 2 Br fyyz 128 -9.400330 2 Br fzzz
Vector 129 Occ=0.000000D+00 E= 4.403083D+00
MO Center= -3.6D-08, -2.3D-08, -5.2D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 25.969083 1 Br py 84 25.969083 2 Br py
12 13.865166 1 Br py 81 13.865166 2 Br py
51 -9.550698 1 Br fxxy 120 -9.550698 2 Br fxxy
56 -9.400332 1 Br fyyy 58 -9.400331 1 Br fyzz
125 -9.400331 2 Br fyyy 127 -9.400331 2 Br fyzz
Vector 130 Occ=0.000000D+00 E= 4.449884D+00
MO Center= -8.1D-08, -1.1D-09, -2.1D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.808226 1 Br px 83 -28.808223 2 Br px
11 15.486400 1 Br px 80 -15.486399 2 Br px
50 -10.194741 1 Br fxxx 53 -10.208563 1 Br fxyy
55 -10.208563 1 Br fxzz 119 10.194740 2 Br fxxx
122 10.208562 2 Br fxyy 124 10.208562 2 Br fxzz
Vector 131 Occ=0.000000D+00 E= 4.481346D+00
MO Center= 4.0D-07, 6.9D-10, -1.0D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.723702 1 Br pz 85 -28.723711 2 Br pz
13 15.390748 1 Br pz 82 -15.390753 2 Br pz
57 -10.335124 1 Br fyyz 59 -10.335124 1 Br fzzz
126 10.335128 2 Br fyyz 128 10.335128 2 Br fzzz
52 -10.164388 1 Br fxxz 121 10.164391 2 Br fxxz
Vector 132 Occ=0.000000D+00 E= 4.481346D+00
MO Center= 1.5D-08, -2.3D-09, -8.6D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 28.723706 1 Br py 84 -28.723707 2 Br py
12 15.390751 1 Br py 81 -15.390751 2 Br py
56 -10.335126 1 Br fyyy 58 -10.335126 1 Br fyzz
125 10.335126 2 Br fyyy 127 10.335126 2 Br fyzz
51 -10.164389 1 Br fxxy 120 10.164389 2 Br fxxy
Vector 133 Occ=0.000000D+00 E= 4.632222D+00
MO Center= 4.0D-08, -8.4D-10, -1.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.508650 1 Br px 83 23.508652 2 Br px
11 12.640292 1 Br px 80 12.640293 2 Br px
50 -8.069456 1 Br fxxx 53 -8.105391 1 Br fxyy
55 -8.105391 1 Br fxzz 119 -8.069456 2 Br fxxx
122 -8.105392 2 Br fxyy 124 -8.105392 2 Br fxzz
Vector 134 Occ=0.000000D+00 E= 4.980323D+00
MO Center= 4.4D-08, -8.2D-10, 4.3D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.777038 1 Br px 83 26.777039 2 Br px
6 -16.635071 1 Br s 75 16.635071 2 Br s
11 14.512194 1 Br px 80 14.512195 2 Br px
20 9.582568 1 Br px 89 9.582568 2 Br px
7 -9.460918 1 Br s 53 -9.475505 1 Br fxyy
Vector 135 Occ=0.000000D+00 E= 9.329094D+00
MO Center= 3.3D-08, 2.0D-09, 7.7D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.689317 1 Br s 73 32.689318 2 Br s
6 29.127295 1 Br s 75 29.127296 2 Br s
3 25.359297 1 Br s 72 25.359298 2 Br s
5 -14.557296 1 Br s 74 -14.557296 2 Br s
38 -12.966438 1 Br dxx 41 -12.939800 1 Br dyy
Vector 136 Occ=0.000000D+00 E= 1.008327D+01
MO Center= -3.2D-08, 3.1D-09, 1.7D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 35.056425 1 Br s 73 -35.056424 2 Br s
3 27.573881 1 Br s 72 -27.573881 2 Br s
6 23.249773 1 Br s 75 -23.249772 2 Br s
38 -14.196325 1 Br dxx 107 14.196324 2 Br dxx
5 -13.879673 1 Br s 74 13.879673 2 Br s
Vector 137 Occ=0.000000D+00 E= 7.827441D+01
MO Center= 2.5D-09, 2.9D-13, 1.5D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 18.800755 1 Br s 72 18.800755 2 Br s
26 -11.295223 1 Br dxx 29 -11.294496 1 Br dyy
31 -11.294496 1 Br dzz 95 -11.295223 2 Br dxx
98 -11.294496 2 Br dyy 100 -11.294496 2 Br dzz
2 10.827455 1 Br s 71 10.827455 2 Br s
Vector 138 Occ=0.000000D+00 E= 7.837218D+01
MO Center= -2.5D-09, -2.8D-13, 8.4D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 19.145203 1 Br s 72 -19.145203 2 Br s
26 -11.318837 1 Br dxx 29 -11.312767 1 Br dyy
31 -11.312767 1 Br dzz 95 11.318837 2 Br dxx
98 11.312767 2 Br dyy 100 11.312767 2 Br dzz
2 10.933415 1 Br s 71 -10.933415 2 Br s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 742.616998991203 0.000000000000
0.000000000000 0.000000000000 742.616998991203
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000
1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -24.088309 -174.661355 -174.661355 325.234400
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 -27.516054 -13.758027 -13.758027 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -27.516054 -13.758027 -13.758027 0.000000
Line search:
step= 1.00 grad=-1.3D-08 hess=-2.4D-08 energy= -5147.803355 mode=accept
new step= 1.00 predicted energy= -5147.803355
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Br 35.0000 -1.14064469 0.00000000 0.00000000
2 Br 35.0000 1.14064469 0.00000000 0.00000000
Atomic Mass
-----------
Br 79.916500
Effective nuclear repulsion energy (a.u.) 284.1560292775
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 3428.1
Time prior to 1st pass: 3428.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253248
Stack Space remaining (MW): 62.26 62258412
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -5147.8033550466 -5.43D+03 2.80D-07 9.86D-10 3528.1
d= 0,ls=0.0,diis 2 -5147.8033550467 -5.55D-11 1.42D-07 1.13D-09 3628.1
Total DFT energy = -5147.803355046659
One electron energy = -7730.088033619178
Coulomb energy = 2480.138578343544
Exchange-Corr. energy = -182.009929048570
Nuclear repulsion energy = 284.156029277545
Numeric. integr. density = 70.000000129685
Total iterative time = 200.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.833299D+02
MO Center= 9.2D-04, 8.6D-17, 2.0D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.707190 1 Br s 70 -0.707761 2 Br s
Vector 2 Occ=2.000000D+00 E=-4.833299D+02
MO Center= -9.2D-04, 8.6D-17, 2.1D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.707752 1 Br s 70 0.707181 2 Br s
Vector 3 Occ=2.000000D+00 E=-6.271418D+01
MO Center= 4.0D-05, -2.1D-14, -1.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.691348 1 Br s 71 -0.691372 2 Br s
6 -0.031269 1 Br s 75 0.031270 2 Br s
3 -0.030217 1 Br s 72 0.030218 2 Br s
Vector 4 Occ=2.000000D+00 E=-6.271418D+01
MO Center= -4.0D-05, -2.2D-14, -1.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.690722 1 Br s 71 0.690698 2 Br s
3 -0.032251 1 Br s 72 -0.032250 2 Br s
Vector 5 Occ=2.000000D+00 E=-5.649020D+01
MO Center= 1.4D-04, -2.3D-15, 7.5D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707296 1 Br px 77 0.707384 2 Br px
Vector 6 Occ=2.000000D+00 E=-5.649020D+01
MO Center= -1.4D-04, -2.1D-15, 7.3D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707271 1 Br px 77 -0.707182 2 Br px
Vector 7 Occ=2.000000D+00 E=-5.648506D+01
MO Center= 7.9D-04, -2.2D-15, 1.2D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.694609 1 Br pz 79 -0.695093 2 Br pz
9 -0.131496 1 Br py 78 0.131588 2 Br py
Vector 8 Occ=2.000000D+00 E=-5.648506D+01
MO Center= 8.0D-04, 1.6D-14, 2.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.694606 1 Br py 78 -0.695095 2 Br py
10 0.131496 1 Br pz 79 -0.131588 2 Br pz
Vector 9 Occ=2.000000D+00 E=-5.648506D+01
MO Center= -7.9D-04, -2.2D-15, 2.4D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.701476 1 Br pz 79 0.700988 2 Br pz
9 -0.091391 1 Br py 78 -0.091327 2 Br py
Vector 10 Occ=2.000000D+00 E=-5.648506D+01
MO Center= -8.0D-04, 1.7D-14, 1.7D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.701478 1 Br py 78 0.700985 2 Br py
10 0.091391 1 Br pz 79 0.091327 2 Br pz
Vector 11 Occ=2.000000D+00 E=-8.825455D+00
MO Center= 8.8D-06, -2.5D-12, -9.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.666913 1 Br s 72 0.666918 2 Br s
5 0.042997 1 Br s 74 0.042997 2 Br s
Vector 12 Occ=2.000000D+00 E=-8.825431D+00
MO Center= -8.8D-06, -2.5D-12, -9.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.669034 1 Br s 72 -0.669028 2 Br s
5 0.045723 1 Br s 74 -0.045723 2 Br s
Vector 13 Occ=2.000000D+00 E=-6.639137D+00
MO Center= 1.9D-06, -6.8D-13, -2.3D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.705813 1 Br px 80 -0.705814 2 Br px
14 0.034166 1 Br px 83 -0.034166 2 Br px
17 0.029001 1 Br px 86 -0.029001 2 Br px
Vector 14 Occ=2.000000D+00 E=-6.639027D+00
MO Center= -1.9D-06, -6.8D-13, -2.3D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.711425 1 Br px 80 0.711424 2 Br px
14 0.044121 1 Br px 83 0.044121 2 Br px
17 0.025406 1 Br px 86 0.025406 2 Br px
Vector 15 Occ=2.000000D+00 E=-6.622420D+00
MO Center= 2.6D-05, 1.2D-12, 1.8D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.687429 1 Br py 81 0.687445 2 Br py
13 0.143466 1 Br pz 82 0.143470 2 Br pz
18 0.028818 1 Br py 87 0.028818 2 Br py
15 0.025763 1 Br py 84 0.025764 2 Br py
Vector 16 Occ=2.000000D+00 E=-6.622420D+00
MO Center= 2.7D-05, -8.0D-13, -6.4D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.687428 1 Br pz 82 0.687445 2 Br pz
12 -0.143466 1 Br py 81 -0.143470 2 Br py
19 0.028818 1 Br pz 88 0.028818 2 Br pz
16 0.025763 1 Br pz 85 0.025764 2 Br pz
Vector 17 Occ=2.000000D+00 E=-6.622413D+00
MO Center= -2.6D-05, 1.2D-12, 1.8D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.689934 1 Br py 81 -0.689918 2 Br py
13 0.143018 1 Br pz 82 -0.143015 2 Br pz
15 0.029923 1 Br py 84 -0.029922 2 Br py
18 0.027560 1 Br py 87 -0.027559 2 Br py
Vector 18 Occ=2.000000D+00 E=-6.622413D+00
MO Center= -2.7D-05, -8.0D-13, -7.2D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.689934 1 Br pz 82 -0.689917 2 Br pz
12 -0.143018 1 Br py 81 0.143015 2 Br py
16 0.029923 1 Br pz 85 -0.029922 2 Br pz
19 0.027560 1 Br pz 88 -0.027559 2 Br pz
Vector 19 Occ=2.000000D+00 E=-2.725465D+00
MO Center= 9.6D-08, 1.4D-13, 8.2D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.683305 1 Br dxx 95 0.683305 2 Br dxx
29 -0.341766 1 Br dyy 31 -0.341766 1 Br dzz
98 -0.341766 2 Br dyy 100 -0.341766 2 Br dzz
32 0.057646 1 Br dxx 101 0.057646 2 Br dxx
35 -0.030606 1 Br dyy 37 -0.030606 1 Br dzz
Vector 20 Occ=2.000000D+00 E=-2.723354D+00
MO Center= -9.6D-08, 3.0D-13, 1.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.684365 1 Br dxx 95 -0.684365 2 Br dxx
29 -0.342247 1 Br dyy 31 -0.342247 1 Br dzz
98 0.342247 2 Br dyy 100 0.342247 2 Br dzz
32 0.056449 1 Br dxx 101 -0.056449 2 Br dxx
35 -0.030918 1 Br dyy 37 -0.030918 1 Br dzz
Vector 21 Occ=2.000000D+00 E=-2.720023D+00
MO Center= 3.3D-07, 5.3D-13, 2.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.126240 1 Br dxy 96 -1.126240 2 Br dxy
28 0.367571 1 Br dxz 97 -0.367571 2 Br dxz
33 0.095190 1 Br dxy 102 -0.095190 2 Br dxy
34 0.031067 1 Br dxz 103 -0.031067 2 Br dxz
Vector 22 Occ=2.000000D+00 E=-2.720023D+00
MO Center= 3.4D-07, -1.0D-13, 5.6D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.126240 1 Br dxz 97 -1.126240 2 Br dxz
27 -0.367571 1 Br dxy 96 0.367571 2 Br dxy
34 0.095190 1 Br dxz 103 -0.095190 2 Br dxz
33 -0.031067 1 Br dxy 102 0.031067 2 Br dxy
Vector 23 Occ=2.000000D+00 E=-2.719408D+00
MO Center= -3.3D-07, 4.4D-13, 2.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.090607 1 Br dxy 96 1.090606 2 Br dxy
28 0.464133 1 Br dxz 97 0.464133 2 Br dxz
33 0.092168 1 Br dxy 102 0.092168 2 Br dxy
34 0.039224 1 Br dxz 103 0.039224 2 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.719408D+00
MO Center= -3.4D-07, -6.4D-14, -1.2D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.090607 1 Br dxz 97 1.090606 2 Br dxz
27 -0.464133 1 Br dxy 96 -0.464133 2 Br dxy
34 0.092168 1 Br dxz 103 0.092168 2 Br dxz
33 -0.039224 1 Br dxy 102 -0.039224 2 Br dxy
Vector 25 Occ=2.000000D+00 E=-2.706236D+00
MO Center= 4.2D-06, 4.3D-13, 2.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185558 1 Br dyz 99 1.185563 2 Br dyz
36 0.098427 1 Br dyz 105 0.098427 2 Br dyz
Vector 26 Occ=2.000000D+00 E=-2.706236D+00
MO Center= 4.2D-06, 4.5D-13, 2.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592779 1 Br dyy 31 -0.592779 1 Br dzz
98 0.592781 2 Br dyy 100 -0.592781 2 Br dzz
35 0.049213 1 Br dyy 37 -0.049213 1 Br dzz
104 0.049214 2 Br dyy 106 -0.049214 2 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.706187D+00
MO Center= -4.2D-06, 4.2D-13, 2.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185602 1 Br dyz 99 -1.185598 2 Br dyz
36 0.098505 1 Br dyz 105 -0.098505 2 Br dyz
Vector 28 Occ=2.000000D+00 E=-2.706187D+00
MO Center= -4.2D-06, 4.8D-13, 2.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592801 1 Br dyy 31 -0.592801 1 Br dzz
98 -0.592799 2 Br dyy 100 0.592799 2 Br dzz
35 0.049253 1 Br dyy 37 -0.049253 1 Br dzz
104 -0.049253 2 Br dyy 106 0.049253 2 Br dzz
Vector 29 Occ=2.000000D+00 E=-8.796705D-01
MO Center= 5.5D-10, -1.2D-11, -1.8D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.429768 1 Br s 73 0.429768 2 Br s
6 0.260470 1 Br s 75 0.260470 2 Br s
5 0.160268 1 Br s 74 0.160268 2 Br s
14 0.060910 1 Br px 83 -0.060910 2 Br px
17 0.040406 1 Br px 86 -0.040406 2 Br px
Vector 30 Occ=2.000000D+00 E=-7.539454D-01
MO Center= -4.2D-10, -5.5D-12, 1.8D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.462795 1 Br s 73 -0.462795 2 Br s
6 0.337627 1 Br s 75 -0.337627 2 Br s
5 0.182468 1 Br s 74 -0.182468 2 Br s
7 0.088271 1 Br s 76 -0.088271 2 Br s
14 -0.033453 1 Br px 83 -0.033453 2 Br px
Vector 31 Occ=2.000000D+00 E=-4.435024D-01
MO Center= 6.2D-11, 3.2D-11, 5.1D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.291017 1 Br px 83 -0.291017 2 Br px
17 0.232949 1 Br px 86 -0.232949 2 Br px
4 -0.115852 1 Br s 73 -0.115852 2 Br s
20 0.106538 1 Br px 89 -0.106538 2 Br px
6 -0.079579 1 Br s 75 -0.079579 2 Br s
Vector 32 Occ=2.000000D+00 E=-3.824410D-01
MO Center= 8.4D-10, -4.8D-12, -5.9D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.316102 1 Br pz 85 0.316102 2 Br pz
19 0.227963 1 Br pz 88 0.227963 2 Br pz
22 0.150898 1 Br pz 91 0.150898 2 Br pz
62 0.053317 1 Br fxxz 131 0.053317 2 Br fxxz
13 -0.052345 1 Br pz 40 0.052129 1 Br dxz
Vector 33 Occ=2.000000D+00 E=-3.824410D-01
MO Center= 2.3D-10, 2.8D-10, -5.2D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.316102 1 Br py 84 0.316102 2 Br py
18 0.227963 1 Br py 87 0.227963 2 Br py
21 0.150898 1 Br py 90 0.150898 2 Br py
61 0.053317 1 Br fxxy 130 0.053317 2 Br fxxy
12 -0.052345 1 Br py 39 0.052129 1 Br dxy
Vector 34 Occ=2.000000D+00 E=-2.985252D-01
MO Center= -7.6D-10, 4.9D-12, -8.0D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.332985 1 Br pz 85 -0.332985 2 Br pz
19 0.259091 1 Br pz 88 -0.259091 2 Br pz
22 0.203502 1 Br pz 91 -0.203502 2 Br pz
13 -0.062572 1 Br pz 82 0.062572 2 Br pz
62 0.045744 1 Br fxxz 131 -0.045744 2 Br fxxz
Vector 35 Occ=2.000000D+00 E=-2.985252D-01
MO Center= -2.8D-10, 2.9D-10, -6.3D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.332985 1 Br py 84 -0.332985 2 Br py
18 0.259091 1 Br py 87 -0.259091 2 Br py
21 0.203502 1 Br py 90 -0.203502 2 Br py
12 -0.062572 1 Br py 81 0.062572 2 Br py
61 0.045744 1 Br fxxy 130 -0.045744 2 Br fxxy
Vector 36 Occ=0.000000D+00 E=-1.306720D-01
MO Center= 1.9D-11, 1.4D-11, -5.6D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.365814 1 Br px 83 0.365814 2 Br px
20 0.275495 1 Br px 89 0.275495 2 Br px
17 0.254584 1 Br px 86 0.254584 2 Br px
6 0.187899 1 Br s 75 -0.187899 2 Br s
7 0.182750 1 Br s 76 -0.182750 2 Br s
Vector 37 Occ=0.000000D+00 E= 1.189222D-02
MO Center= 1.2D-08, 1.3D-08, -3.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.866848 1 Br s 76 1.866848 2 Br s
6 0.603853 1 Br s 75 0.603853 2 Br s
44 -0.519473 1 Br dxx 113 -0.519473 2 Br dxx
5 -0.481799 1 Br s 74 -0.481799 2 Br s
47 -0.475969 1 Br dyy 49 -0.475969 1 Br dzz
Vector 38 Occ=0.000000D+00 E= 3.743245D-02
MO Center= 7.2D-09, 9.1D-09, -1.4D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.722603 1 Br s 76 -2.722603 2 Br s
23 1.762654 1 Br px 92 1.762654 2 Br px
44 0.346646 1 Br dxx 113 -0.346646 2 Br dxx
14 -0.343400 1 Br px 83 -0.343400 2 Br px
20 0.298930 1 Br px 89 0.298930 2 Br px
Vector 39 Occ=0.000000D+00 E= 4.915874D-02
MO Center= -1.1D-08, 4.0D-09, -6.1D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.674380 1 Br py 93 0.674380 2 Br py
15 -0.582080 1 Br py 84 -0.582080 2 Br py
21 -0.531472 1 Br py 90 -0.531472 2 Br py
25 0.378315 1 Br pz 94 0.378315 2 Br pz
16 -0.326536 1 Br pz 85 -0.326537 2 Br pz
Vector 40 Occ=0.000000D+00 E= 4.915874D-02
MO Center= 5.7D-08, -1.1D-08, 2.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.674380 1 Br pz 94 0.674380 2 Br pz
16 -0.582080 1 Br pz 85 -0.582080 2 Br pz
22 -0.531472 1 Br pz 91 -0.531472 2 Br pz
24 -0.378315 1 Br py 93 -0.378315 2 Br py
15 0.326537 1 Br py 84 0.326537 2 Br py
Vector 41 Occ=0.000000D+00 E= 5.882644D-02
MO Center= -1.5D-08, -1.3D-08, 9.8D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.206306 1 Br px 92 -1.206306 2 Br px
14 -0.534479 1 Br px 83 0.534480 2 Br px
20 -0.499839 1 Br px 89 0.499839 2 Br px
63 0.274445 1 Br fxyy 65 0.274445 1 Br fxzz
132 -0.274445 2 Br fxyy 134 -0.274445 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 7.616950D-02
MO Center= 4.5D-08, -8.3D-09, -2.4D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.721545 1 Br py 93 -1.721545 2 Br py
21 -0.765930 1 Br py 90 0.765930 2 Br py
15 -0.679926 1 Br py 84 0.679926 2 Br py
61 0.335137 1 Br fxxy 130 -0.335137 2 Br fxxy
66 0.322421 1 Br fyyy 68 0.322421 1 Br fyzz
Vector 43 Occ=0.000000D+00 E= 7.616950D-02
MO Center= -8.8D-08, 3.8D-10, -1.1D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.721545 1 Br pz 94 -1.721545 2 Br pz
22 -0.765930 1 Br pz 91 0.765930 2 Br pz
16 -0.679926 1 Br pz 85 0.679926 2 Br pz
62 0.335137 1 Br fxxz 131 -0.335137 2 Br fxxz
67 0.322421 1 Br fyyz 69 0.322421 1 Br fzzz
Vector 44 Occ=0.000000D+00 E= 1.273383D-01
MO Center= -1.4D-08, -7.2D-09, 1.8D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.988968 1 Br s 76 -11.988968 2 Br s
23 3.340886 1 Br px 92 3.340886 2 Br px
6 -1.488969 1 Br s 75 1.488968 2 Br s
44 -1.435457 1 Br dxx 113 1.435457 2 Br dxx
47 -1.175877 1 Br dyy 49 -1.175877 1 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.334715D-01
MO Center= -1.4D-09, -7.4D-10, 2.2D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.966584 1 Br dyz 117 0.966584 2 Br dyz
36 0.149776 1 Br dyz 105 0.149776 2 Br dyz
30 -0.127905 1 Br dyz 99 -0.127905 2 Br dyz
42 0.052854 1 Br dyz 111 0.052854 2 Br dyz
64 0.032782 1 Br fxyz 133 -0.032782 2 Br fxyz
Vector 46 Occ=0.000000D+00 E= 1.334715D-01
MO Center= -8.2D-09, -5.7D-09, 5.7D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.483292 1 Br dyy 49 -0.483292 1 Br dzz
116 0.483292 2 Br dyy 118 -0.483292 2 Br dzz
35 0.074888 1 Br dyy 37 -0.074888 1 Br dzz
104 0.074888 2 Br dyy 106 -0.074888 2 Br dzz
29 -0.063953 1 Br dyy 31 0.063953 1 Br dzz
Vector 47 Occ=0.000000D+00 E= 1.537293D-01
MO Center= 2.4D-09, -2.5D-10, 3.9D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.860003 1 Br dxz 115 -0.860003 2 Br dxz
22 -0.339233 1 Br pz 91 -0.339233 2 Br pz
45 0.297027 1 Br dxy 114 -0.297027 2 Br dxy
40 0.176612 1 Br dxz 109 -0.176612 2 Br dxz
16 -0.174958 1 Br pz 85 -0.174958 2 Br pz
Vector 48 Occ=0.000000D+00 E= 1.537293D-01
MO Center= -4.8D-10, -2.2D-09, 4.2D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.860003 1 Br dxy 114 -0.860003 2 Br dxy
21 -0.339233 1 Br py 90 -0.339233 2 Br py
46 -0.297027 1 Br dxz 115 0.297027 2 Br dxz
39 0.176612 1 Br dxy 108 -0.176612 2 Br dxy
15 -0.174958 1 Br py 84 -0.174958 2 Br py
Vector 49 Occ=0.000000D+00 E= 2.185124D-01
MO Center= -4.9D-09, 1.9D-08, -1.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.601155 1 Br s 7 2.603116 1 Br s
75 2.601155 2 Br s 76 2.603116 2 Br s
47 -1.593776 1 Br dyy 49 -1.593776 1 Br dzz
116 -1.593776 2 Br dyy 118 -1.593776 2 Br dzz
23 1.054593 1 Br px 92 -1.054593 2 Br px
Vector 50 Occ=0.000000D+00 E= 2.239891D-01
MO Center= 7.8D-09, -1.9D-09, 5.4D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.735264 1 Br dyy 49 -0.735264 1 Br dzz
116 -0.735264 2 Br dyy 118 0.735264 2 Br dzz
35 0.085554 1 Br dyy 37 -0.085554 1 Br dzz
104 -0.085554 2 Br dyy 106 0.085554 2 Br dzz
29 -0.067116 1 Br dyy 31 0.067116 1 Br dzz
Vector 51 Occ=0.000000D+00 E= 2.239892D-01
MO Center= 1.3D-09, -1.1D-09, 1.8D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.470529 1 Br dyz 117 -1.470529 2 Br dyz
36 0.171108 1 Br dyz 105 -0.171108 2 Br dyz
30 -0.134232 1 Br dyz 99 0.134232 2 Br dyz
54 -0.029678 1 Br fxyz 123 -0.029678 2 Br fxyz
64 -0.025839 1 Br fxyz 133 -0.025839 2 Br fxyz
Vector 52 Occ=0.000000D+00 E= 2.372766D-01
MO Center= 2.7D-08, 1.6D-08, -9.8D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.713679 1 Br s 75 3.713679 2 Br s
7 2.432387 1 Br s 76 2.432387 2 Br s
44 -1.849730 1 Br dxx 113 -1.849730 2 Br dxx
20 1.312787 1 Br px 89 -1.312787 2 Br px
47 -1.162527 1 Br dyy 49 -1.162527 1 Br dzz
Vector 53 Occ=0.000000D+00 E= 2.667401D-01
MO Center= -1.4D-08, 5.5D-09, -8.2D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.188388 1 Br dxx 113 -4.188388 2 Br dxx
20 4.023016 1 Br px 89 4.023016 2 Br px
6 2.499927 1 Br s 75 -2.499927 2 Br s
23 1.157417 1 Br px 92 1.157417 2 Br px
60 1.032386 1 Br fxxx 129 1.032386 2 Br fxxx
Vector 54 Occ=0.000000D+00 E= 2.925103D-01
MO Center= 1.3D-07, 1.3D-10, -6.3D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.878351 1 Br dxy 114 1.878351 2 Br dxy
15 -1.437351 1 Br py 24 1.432830 1 Br py
84 1.437351 2 Br py 93 -1.432830 2 Br py
21 -1.327668 1 Br py 90 1.327668 2 Br py
61 1.089409 1 Br fxxy 130 -1.089409 2 Br fxxy
Vector 55 Occ=0.000000D+00 E= 2.925103D-01
MO Center= 2.4D-07, 6.9D-10, -7.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.878351 1 Br dxz 115 1.878351 2 Br dxz
16 -1.437351 1 Br pz 25 1.432830 1 Br pz
85 1.437351 2 Br pz 94 -1.432830 2 Br pz
22 -1.327668 1 Br pz 91 1.327668 2 Br pz
62 1.089409 1 Br fxxz 131 -1.089409 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 2.962132D-01
MO Center= -1.2D-07, -2.1D-08, 3.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.610356 1 Br py 90 2.610355 2 Br py
15 2.316436 1 Br py 84 2.316436 2 Br py
61 -1.572337 1 Br fxxy 130 -1.572337 2 Br fxxy
66 -1.546224 1 Br fyyy 68 -1.546225 1 Br fyzz
135 -1.546224 2 Br fyyy 137 -1.546225 2 Br fyzz
Vector 57 Occ=0.000000D+00 E= 2.962132D-01
MO Center= -2.6D-07, 4.8D-09, 2.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.610356 1 Br pz 91 2.610355 2 Br pz
16 2.316436 1 Br pz 85 2.316436 2 Br pz
62 -1.572337 1 Br fxxz 131 -1.572337 2 Br fxxz
67 -1.546225 1 Br fyyz 69 -1.546225 1 Br fzzz
136 -1.546225 2 Br fyyz 138 -1.546224 2 Br fzzz
Vector 58 Occ=0.000000D+00 E= 3.472580D-01
MO Center= -8.9D-10, 1.8D-08, 4.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.021126 1 Br s 76 -15.021126 2 Br s
23 3.067732 1 Br px 92 3.067732 2 Br px
47 -2.885514 1 Br dyy 49 -2.885514 1 Br dzz
116 2.885514 2 Br dyy 118 2.885514 2 Br dzz
44 -2.293656 1 Br dxx 113 2.293656 2 Br dxx
Vector 59 Occ=0.000000D+00 E= 3.829308D-01
MO Center= 2.8D-09, 1.4D-09, 6.2D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.944929 1 Br pz 91 -3.944929 2 Br pz
46 2.719760 1 Br dxz 115 2.719760 2 Br dxz
16 1.964714 1 Br pz 85 -1.964714 2 Br pz
67 -1.521289 1 Br fyyz 69 -1.521289 1 Br fzzz
136 1.521289 2 Br fyyz 138 1.521289 2 Br fzzz
Vector 60 Occ=0.000000D+00 E= 3.829308D-01
MO Center= -4.1D-09, -1.7D-08, 2.3D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.944929 1 Br py 90 -3.944929 2 Br py
45 2.719760 1 Br dxy 114 2.719760 2 Br dxy
15 1.964714 1 Br py 84 -1.964714 2 Br py
66 -1.521289 1 Br fyyy 68 -1.521289 1 Br fyzz
135 1.521289 2 Br fyyy 137 1.521289 2 Br fyzz
Vector 61 Occ=0.000000D+00 E= 3.889594D-01
MO Center= -1.4D-09, 1.7D-11, 3.2D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.917326 1 Br px 89 -2.917326 2 Br px
14 1.950452 1 Br px 83 -1.950452 2 Br px
6 -1.852549 1 Br s 75 -1.852549 2 Br s
63 -1.739900 1 Br fxyy 65 -1.739900 1 Br fxzz
132 1.739900 2 Br fxyy 134 1.739900 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.066376D-01
MO Center= 8.7D-10, 1.4D-12, 2.1D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.376500 1 Br dxz 46 -1.371969 1 Br dxz
109 -1.376500 2 Br dxz 115 1.371969 2 Br dxz
62 0.286418 1 Br fxxz 131 0.286418 2 Br fxxz
22 0.283278 1 Br pz 91 0.283278 2 Br pz
28 -0.201033 1 Br dxz 97 0.201033 2 Br dxz
Vector 63 Occ=0.000000D+00 E= 5.066376D-01
MO Center= 5.8D-10, -2.3D-10, 2.4D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.376500 1 Br dxy 45 -1.371969 1 Br dxy
108 -1.376500 2 Br dxy 114 1.371969 2 Br dxy
61 0.286418 1 Br fxxy 130 0.286418 2 Br fxxy
21 0.283278 1 Br py 90 0.283278 2 Br py
27 -0.201033 1 Br dxy 96 0.201033 2 Br dxy
Vector 64 Occ=0.000000D+00 E= 5.489546D-01
MO Center= 1.0D-09, 2.8D-10, -4.9D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.391421 1 Br px 89 24.391421 2 Br px
6 16.310601 1 Br s 75 -16.310601 2 Br s
44 12.141288 1 Br dxx 113 -12.141288 2 Br dxx
63 -3.068379 1 Br fxyy 65 -3.068379 1 Br fxzz
132 -3.068379 2 Br fxyy 134 -3.068379 2 Br fxzz
Vector 65 Occ=0.000000D+00 E= 5.579547D-01
MO Center= -8.6D-11, -1.2D-10, 6.3D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.501332 1 Br dyz 111 1.501332 2 Br dyz
48 -1.132419 1 Br dyz 117 -1.132419 2 Br dyz
64 0.714092 1 Br fxyz 133 -0.714092 2 Br fxyz
30 -0.220954 1 Br dyz 99 -0.220954 2 Br dyz
36 0.077823 1 Br dyz 105 0.077823 2 Br dyz
Vector 66 Occ=0.000000D+00 E= 5.579549D-01
MO Center= -2.7D-09, -6.6D-10, 1.6D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.750666 1 Br dyy 43 -0.750666 1 Br dzz
110 0.750666 2 Br dyy 112 -0.750665 2 Br dzz
47 -0.566210 1 Br dyy 49 0.566210 1 Br dzz
116 -0.566209 2 Br dyy 118 0.566210 2 Br dzz
63 0.357047 1 Br fxyy 65 -0.357047 1 Br fxzz
Vector 67 Occ=0.000000D+00 E= 5.694182D-01
MO Center= -6.0D-09, 1.5D-10, -3.9D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.522096 1 Br px 83 -1.522096 2 Br px
44 -1.247469 1 Br dxx 113 -1.247469 2 Br dxx
38 0.952256 1 Br dxx 107 0.952256 2 Br dxx
6 0.906813 1 Br s 75 0.906814 2 Br s
11 0.887743 1 Br px 80 -0.887743 2 Br px
Vector 68 Occ=0.000000D+00 E= 6.228415D-01
MO Center= 2.8D-10, -2.0D-10, 4.0D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.667842 1 Br dyz 111 -1.667842 2 Br dyz
48 -1.619586 1 Br dyz 117 1.619586 2 Br dyz
30 -0.250857 1 Br dyz 99 0.250857 2 Br dyz
64 -0.144898 1 Br fxyz 133 -0.144898 2 Br fxyz
36 0.115854 1 Br dyz 105 -0.115854 2 Br dyz
Vector 69 Occ=0.000000D+00 E= 6.228418D-01
MO Center= 3.3D-09, -6.6D-10, 1.0D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.833921 1 Br dyy 43 -0.833921 1 Br dzz
110 -0.833921 2 Br dyy 112 0.833920 2 Br dzz
47 -0.809793 1 Br dyy 49 0.809793 1 Br dzz
116 0.809793 2 Br dyy 118 -0.809793 2 Br dzz
29 -0.125428 1 Br dyy 31 0.125428 1 Br dzz
Vector 70 Occ=0.000000D+00 E= 6.910162D-01
MO Center= 1.7D-10, -1.7D-09, 2.5D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.010801 1 Br dxy 114 3.010801 2 Br dxy
39 -1.554824 1 Br dxy 108 -1.554824 2 Br dxy
61 1.368379 1 Br fxxy 130 -1.368379 2 Br fxxy
15 -1.351912 1 Br py 84 1.351912 2 Br py
12 -0.707549 1 Br py 81 0.707549 2 Br py
Vector 71 Occ=0.000000D+00 E= 6.910162D-01
MO Center= -6.6D-10, -1.2D-11, -4.1D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.010801 1 Br dxz 115 3.010801 2 Br dxz
40 -1.554824 1 Br dxz 109 -1.554824 2 Br dxz
62 1.368379 1 Br fxxz 131 -1.368379 2 Br fxxz
16 -1.351912 1 Br pz 85 1.351912 2 Br pz
13 -0.707549 1 Br pz 82 0.707549 2 Br pz
Vector 72 Occ=0.000000D+00 E= 7.042875D-01
MO Center= -6.2D-11, 1.1D-12, 9.6D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.457286 1 Br fxyz 133 -2.457286 2 Br fxyz
42 -0.529653 1 Br dyz 111 -0.529653 2 Br dyz
54 -0.242154 1 Br fxyz 123 0.242154 2 Br fxyz
48 0.187899 1 Br dyz 117 0.187899 2 Br dyz
30 0.087224 1 Br dyz 99 0.087224 2 Br dyz
Vector 73 Occ=0.000000D+00 E= 7.042876D-01
MO Center= -2.4D-10, -4.0D-11, 5.9D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.228643 1 Br fxyy 65 -1.228643 1 Br fxzz
132 -1.228643 2 Br fxyy 134 1.228643 2 Br fxzz
41 -0.264827 1 Br dyy 43 0.264827 1 Br dzz
110 -0.264827 2 Br dyy 112 0.264827 2 Br dzz
53 -0.121077 1 Br fxyy 55 0.121077 1 Br fxzz
Vector 74 Occ=0.000000D+00 E= 7.224112D-01
MO Center= 1.8D-10, -6.5D-11, -6.3D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.322456 1 Br fyzz 137 1.322456 2 Br fyzz
67 -1.173266 1 Br fyyz 136 -1.173266 2 Br fyyz
66 -0.440823 1 Br fyyy 135 -0.440823 2 Br fyyy
69 0.391092 1 Br fzzz 138 0.391092 2 Br fzzz
58 -0.184193 1 Br fyzz 127 -0.184193 2 Br fyzz
Vector 75 Occ=0.000000D+00 E= 7.224112D-01
MO Center= 1.7D-10, -3.5D-11, 9.3D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.322456 1 Br fyyz 136 1.322456 2 Br fyyz
68 1.173266 1 Br fyzz 137 1.173266 2 Br fyzz
69 -0.440823 1 Br fzzz 138 -0.440823 2 Br fzzz
66 -0.391092 1 Br fyyy 135 -0.391092 2 Br fyyy
57 -0.184193 1 Br fyyz 126 -0.184193 2 Br fyyz
Vector 76 Occ=0.000000D+00 E= 7.294384D-01
MO Center= 2.3D-09, 1.8D-09, 1.1D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.700944 1 Br s 76 -3.700944 2 Br s
14 -2.989048 1 Br px 83 -2.989048 2 Br px
60 2.966995 1 Br fxxx 129 2.966995 2 Br fxxx
6 -2.052853 1 Br s 75 2.052854 2 Br s
11 -1.517740 1 Br px 80 -1.517740 2 Br px
Vector 77 Occ=0.000000D+00 E= 8.267694D-01
MO Center= -1.7D-10, -6.4D-11, 6.3D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.615564 1 Br fyzz 137 -1.615564 2 Br fyzz
67 1.040699 1 Br fyyz 136 -1.040699 2 Br fyyz
66 -0.538528 1 Br fyyy 135 0.538528 2 Br fyyy
69 -0.346904 1 Br fzzz 138 0.346904 2 Br fzzz
58 -0.185153 1 Br fyzz 127 0.185153 2 Br fyzz
Vector 78 Occ=0.000000D+00 E= 8.267694D-01
MO Center= -1.8D-10, -4.2D-11, -6.3D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.615564 1 Br fyyz 136 -1.615564 2 Br fyyz
68 -1.040699 1 Br fyzz 137 1.040699 2 Br fyzz
69 -0.538528 1 Br fzzz 138 0.538528 2 Br fzzz
66 0.346904 1 Br fyyy 135 -0.346904 2 Br fyyy
57 -0.185153 1 Br fyyz 126 0.185153 2 Br fyyz
Vector 79 Occ=0.000000D+00 E= 8.481617D-01
MO Center= -6.7D-08, 8.0D-08, 1.1D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 18.244608 1 Br s 75 18.244607 2 Br s
5 -5.403579 1 Br s 74 -5.403579 2 Br s
38 -4.375107 1 Br dxx 107 -4.375106 2 Br dxx
41 -4.294922 1 Br dyy 43 -4.294922 1 Br dzz
110 -4.294921 2 Br dyy 112 -4.294921 2 Br dzz
Vector 80 Occ=0.000000D+00 E= 8.967219D-01
MO Center= -2.2D-09, -2.1D-10, -1.4D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.845392 1 Br pz 85 2.845392 2 Br pz
62 -2.819542 1 Br fxxz 131 -2.819542 2 Br fxxz
13 1.467814 1 Br pz 82 1.467814 2 Br pz
22 1.054071 1 Br pz 91 1.054071 2 Br pz
40 0.915347 1 Br dxz 109 -0.915347 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 8.967219D-01
MO Center= -4.9D-11, -1.1D-08, 1.8D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.845392 1 Br py 84 2.845392 2 Br py
61 -2.819542 1 Br fxxy 130 -2.819542 2 Br fxxy
12 1.467814 1 Br py 81 1.467814 2 Br py
21 1.054071 1 Br py 90 1.054071 2 Br py
39 0.915347 1 Br dxy 108 -0.915347 2 Br dxy
Vector 82 Occ=0.000000D+00 E= 9.349752D-01
MO Center= -6.3D-08, -9.7D-09, 1.8D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.226316 1 Br pz 85 6.226315 2 Br pz
67 -3.332094 1 Br fyyz 69 -3.332092 1 Br fzzz
136 -3.332093 2 Br fyyz 138 -3.332092 2 Br fzzz
13 3.285515 1 Br pz 82 3.285515 2 Br pz
15 -3.225622 1 Br py 84 -3.225622 2 Br py
Vector 83 Occ=0.000000D+00 E= 9.349752D-01
MO Center= -1.0D-08, -5.1D-08, -2.8D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.226315 1 Br py 84 6.226316 2 Br py
66 -3.332092 1 Br fyyy 68 -3.332093 1 Br fyzz
135 -3.332092 2 Br fyyy 137 -3.332093 2 Br fyzz
12 3.285515 1 Br py 81 3.285515 2 Br py
16 3.225622 1 Br pz 85 3.225622 2 Br pz
Vector 84 Occ=0.000000D+00 E= 9.481789D-01
MO Center= -4.7D-08, 4.1D-10, -1.0D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.555930 1 Br px 83 -6.555929 2 Br px
63 -4.556657 1 Br fxyy 65 -4.556657 1 Br fxzz
132 4.556656 2 Br fxyy 134 4.556656 2 Br fxzz
20 4.008479 1 Br px 89 -4.008478 2 Br px
11 3.465381 1 Br px 80 -3.465381 2 Br px
Vector 85 Occ=0.000000D+00 E= 9.784113D-01
MO Center= 1.1D-07, 2.3D-07, -4.2D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.349863 1 Br s 76 -11.349863 2 Br s
6 6.399050 1 Br s 75 -6.399050 2 Br s
38 -3.933800 1 Br dxx 107 3.933800 2 Br dxx
47 -3.542979 1 Br dyy 49 -3.542979 1 Br dzz
116 3.542979 2 Br dyy 118 3.542979 2 Br dzz
Vector 86 Occ=0.000000D+00 E= 9.887344D-01
MO Center= 9.0D-08, -1.9D-10, -2.2D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.333388 1 Br pz 85 -7.333388 2 Br pz
22 4.417603 1 Br pz 91 -4.417603 2 Br pz
67 -4.118038 1 Br fyyz 69 -4.118036 1 Br fzzz
136 4.118038 2 Br fyyz 138 4.118037 2 Br fzzz
13 3.863204 1 Br pz 82 -3.863205 2 Br pz
Vector 87 Occ=0.000000D+00 E= 9.887344D-01
MO Center= -1.6D-08, -2.2D-07, 6.2D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.333388 1 Br py 84 -7.333388 2 Br py
21 4.417603 1 Br py 90 -4.417603 2 Br py
66 -4.118036 1 Br fyyy 68 -4.118038 1 Br fyzz
135 4.118036 2 Br fyyy 137 4.118038 2 Br fyzz
12 3.863205 1 Br py 81 -3.863205 2 Br py
Vector 88 Occ=0.000000D+00 E= 9.954845D-01
MO Center= -1.8D-10, 4.8D-10, -9.2D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.952823 1 Br fxyz 133 3.952823 2 Br fxyz
48 0.587741 1 Br dyz 117 -0.587741 2 Br dyz
54 -0.371044 1 Br fxyz 123 -0.371044 2 Br fxyz
36 0.042056 1 Br dyz 105 -0.042056 2 Br dyz
42 0.035520 1 Br dyz 111 -0.035520 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 9.954846D-01
MO Center= -4.1D-10, -2.5D-10, -2.8D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.976412 1 Br fxyy 65 -1.976412 1 Br fxzz
132 1.976412 2 Br fxyy 134 -1.976412 2 Br fxzz
47 0.293871 1 Br dyy 49 -0.293871 1 Br dzz
116 -0.293871 2 Br dyy 118 0.293871 2 Br dzz
53 -0.185522 1 Br fxyy 55 0.185522 1 Br fxzz
Vector 90 Occ=0.000000D+00 E= 1.160958D+00
MO Center= 1.3D-08, 3.4D-10, -5.8D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.967348 1 Br px 83 -3.967348 2 Br px
60 -2.341770 1 Br fxxx 129 2.341770 2 Br fxxx
6 2.214854 1 Br s 75 2.214854 2 Br s
11 2.052394 1 Br px 80 -2.052394 2 Br px
44 -1.437487 1 Br dxx 113 -1.437487 2 Br dxx
Vector 91 Occ=0.000000D+00 E= 1.177696D+00
MO Center= -8.9D-09, 1.1D-09, -2.8D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 19.134855 1 Br px 89 19.134855 2 Br px
6 13.394714 1 Br s 75 -13.394714 2 Br s
44 8.636861 1 Br dxx 113 -8.636861 2 Br dxx
14 5.583192 1 Br px 83 5.583192 2 Br px
63 -5.542353 1 Br fxyy 65 -5.542353 1 Br fxzz
Vector 92 Occ=0.000000D+00 E= 1.243611D+00
MO Center= -2.1D-10, -1.3D-11, 3.0D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 4.411924 1 Br fxxy 130 -4.411924 2 Br fxxy
62 -2.420764 1 Br fxxz 131 2.420764 2 Br fxxz
45 2.011209 1 Br dxy 114 2.011209 2 Br dxy
15 -1.823918 1 Br py 84 1.823918 2 Br py
39 1.100296 1 Br dxy 46 -1.103523 1 Br dxz
Vector 93 Occ=0.000000D+00 E= 1.243611D+00
MO Center= -3.9D-11, 1.8D-10, 5.9D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.411924 1 Br fxxz 131 -4.411924 2 Br fxxz
61 2.420764 1 Br fxxy 130 -2.420764 2 Br fxxy
46 2.011209 1 Br dxz 115 2.011209 2 Br dxz
16 -1.823918 1 Br pz 85 1.823918 2 Br pz
40 1.100296 1 Br dxz 45 1.103523 1 Br dxy
Vector 94 Occ=0.000000D+00 E= 1.486497D+00
MO Center= -2.7D-09, 4.2D-09, 4.2D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.488523 1 Br s 75 -7.488524 2 Br s
38 -7.050061 1 Br dxx 107 7.050061 2 Br dxx
60 -4.762207 1 Br fxxx 129 -4.762207 2 Br fxxx
5 -3.607998 1 Br s 74 3.607998 2 Br s
41 -3.518654 1 Br dyy 43 -3.518654 1 Br dzz
Vector 95 Occ=0.000000D+00 E= 1.571369D+00
MO Center= -5.3D-08, 3.5D-09, 1.1D-08, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.976155 1 Br s 75 43.976152 2 Br s
5 -13.237212 1 Br s 74 -13.237211 2 Br s
38 -12.883284 1 Br dxx 107 -12.883283 2 Br dxx
41 -12.762716 1 Br dyy 43 -12.762716 1 Br dzz
110 -12.762715 2 Br dyy 112 -12.762715 2 Br dzz
Vector 96 Occ=0.000000D+00 E= 1.933224D+00
MO Center= -7.4D-09, -4.0D-11, -2.4D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.921128 1 Br dyz 105 1.921128 2 Br dyz
42 -1.798789 1 Br dyz 111 -1.798789 2 Br dyz
48 0.655517 1 Br dyz 117 0.655517 2 Br dyz
30 -0.568602 1 Br dyz 99 -0.568602 2 Br dyz
54 0.125321 1 Br fxyz 123 -0.125321 2 Br fxyz
Vector 97 Occ=0.000000D+00 E= 1.933224D+00
MO Center= -3.7D-08, -2.4D-09, -4.8D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.960564 1 Br dyy 37 -0.960564 1 Br dzz
104 0.960564 2 Br dyy 106 -0.960564 2 Br dzz
41 -0.899394 1 Br dyy 43 0.899395 1 Br dzz
110 -0.899395 2 Br dyy 112 0.899394 2 Br dzz
47 0.327759 1 Br dyy 49 -0.327758 1 Br dzz
Vector 98 Occ=0.000000D+00 E= 1.961726D+00
MO Center= 1.4D-09, 4.2D-11, 3.7D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.225456 1 Br pz 85 2.225456 2 Br pz
62 -2.125691 1 Br fxxz 131 -2.125691 2 Br fxxz
40 1.339866 1 Br dxz 109 -1.339866 2 Br dxz
13 1.280501 1 Br pz 82 1.280501 2 Br pz
34 -1.252107 1 Br dxz 103 1.252107 2 Br dxz
Vector 99 Occ=0.000000D+00 E= 1.961726D+00
MO Center= -7.1D-10, -9.3D-11, 1.1D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.225456 1 Br py 84 2.225456 2 Br py
61 -2.125691 1 Br fxxy 130 -2.125691 2 Br fxxy
39 1.339866 1 Br dxy 108 -1.339866 2 Br dxy
12 1.280501 1 Br py 81 1.280501 2 Br py
33 -1.252107 1 Br dxy 102 1.252107 2 Br dxy
Vector 100 Occ=0.000000D+00 E= 1.980487D+00
MO Center= 1.3D-09, 8.8D-10, 1.8D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -1.769617 1 Br fyzz 127 -1.769617 2 Br fyzz
57 1.625595 1 Br fyyz 126 1.625595 2 Br fyyz
68 1.105789 1 Br fyzz 137 1.105789 2 Br fyzz
67 -1.015793 1 Br fyyz 136 -1.015793 2 Br fyyz
56 0.589864 1 Br fyyy 125 0.589864 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 1.980487D+00
MO Center= 1.1D-09, 5.1D-10, 8.1D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.769616 1 Br fyyz 126 1.769616 2 Br fyyz
58 1.625595 1 Br fyzz 127 1.625595 2 Br fyzz
67 -1.105789 1 Br fyyz 136 -1.105789 2 Br fyyz
68 -1.015793 1 Br fyzz 137 -1.015793 2 Br fyzz
59 -0.589864 1 Br fzzz 128 -0.589864 2 Br fzzz
Vector 102 Occ=0.000000D+00 E= 1.987810D+00
MO Center= 1.8D-09, -3.4D-10, -1.9D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.979255 1 Br fxyz 123 -3.979255 2 Br fxyz
64 -2.510303 1 Br fxyz 133 2.510303 2 Br fxyz
42 0.127356 1 Br dyz 111 0.127356 2 Br dyz
36 -0.081779 1 Br dyz 105 -0.081779 2 Br dyz
48 0.027203 1 Br dyz 117 0.027203 2 Br dyz
Vector 103 Occ=0.000000D+00 E= 1.987810D+00
MO Center= 2.1D-09, -1.1D-09, -7.8D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.989627 1 Br fxyy 55 -1.989627 1 Br fxzz
122 -1.989627 2 Br fxyy 124 1.989627 2 Br fxzz
63 -1.255151 1 Br fxyy 65 1.255151 1 Br fxzz
132 1.255151 2 Br fxyy 134 -1.255151 2 Br fxzz
41 0.063680 1 Br dyy 43 -0.063680 1 Br dzz
Vector 104 Occ=0.000000D+00 E= 1.994677D+00
MO Center= 6.8D-09, -2.0D-10, -2.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.995591 1 Br dyz 111 1.995591 2 Br dyz
36 1.948754 1 Br dyz 105 -1.948754 2 Br dyz
48 0.854789 1 Br dyz 117 -0.854789 2 Br dyz
64 -0.739332 1 Br fxyz 133 -0.739332 2 Br fxyz
54 0.617191 1 Br fxyz 123 0.617191 2 Br fxyz
Vector 105 Occ=0.000000D+00 E= 1.994677D+00
MO Center= 3.5D-08, -2.7D-09, -3.0D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.997796 1 Br dyy 43 0.997795 1 Br dzz
110 0.997796 2 Br dyy 112 -0.997795 2 Br dzz
35 0.974377 1 Br dyy 37 -0.974377 1 Br dzz
104 -0.974377 2 Br dyy 106 0.974377 2 Br dzz
47 0.427394 1 Br dyy 49 -0.427394 1 Br dzz
Vector 106 Occ=0.000000D+00 E= 1.998857D+00
MO Center= 4.0D-10, 2.1D-09, 6.9D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.514906 1 Br pz 85 2.514905 2 Br pz
62 -1.947405 1 Br fxxz 131 -1.947405 2 Br fxxz
13 1.436492 1 Br pz 82 1.436492 2 Br pz
15 -1.350858 1 Br py 84 -1.350858 2 Br py
34 1.205632 1 Br dxz 103 -1.205632 2 Br dxz
Vector 107 Occ=0.000000D+00 E= 1.998857D+00
MO Center= -2.7D-12, -1.4D-09, -5.5D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.514905 1 Br py 84 2.514905 2 Br py
61 -1.947405 1 Br fxxy 130 -1.947405 2 Br fxxy
12 1.436492 1 Br py 81 1.436492 2 Br py
16 1.350858 1 Br pz 85 1.350858 2 Br pz
33 1.205632 1 Br dxy 102 -1.205632 2 Br dxy
Vector 108 Occ=0.000000D+00 E= 2.027194D+00
MO Center= -1.1D-09, 1.1D-09, 9.1D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.994963 1 Br fyzz 127 -1.994963 2 Br fyzz
57 1.470593 1 Br fyyz 126 -1.470593 2 Br fyyz
68 -1.411917 1 Br fyzz 137 1.411917 2 Br fyzz
67 -1.040799 1 Br fyyz 136 1.040799 2 Br fyyz
56 -0.664984 1 Br fyyy 125 0.664984 2 Br fyyy
Vector 109 Occ=0.000000D+00 E= 2.027194D+00
MO Center= -1.3D-09, 8.9D-10, 2.3D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.994963 1 Br fyyz 126 -1.994963 2 Br fyyz
58 -1.470593 1 Br fyzz 127 1.470593 2 Br fyzz
67 -1.411917 1 Br fyyz 136 1.411917 2 Br fyyz
68 1.040799 1 Br fyzz 137 -1.040799 2 Br fyzz
59 -0.664984 1 Br fzzz 128 0.664984 2 Br fzzz
Vector 110 Occ=0.000000D+00 E= 2.049107D+00
MO Center= -2.3D-08, 3.9D-10, 3.1D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.556106 1 Br s 75 7.556097 2 Br s
38 -2.724780 1 Br dxx 107 -2.724776 2 Br dxx
5 -2.525606 1 Br s 74 -2.525603 2 Br s
41 -2.394483 1 Br dyy 43 -2.394483 1 Br dzz
110 -2.394480 2 Br dyy 112 -2.394480 2 Br dzz
Vector 111 Occ=0.000000D+00 E= 2.078239D+00
MO Center= 7.1D-08, 2.2D-08, 1.3D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.581021 1 Br s 75 -43.581024 2 Br s
7 18.152964 1 Br s 76 -18.152964 2 Br s
38 -16.323253 1 Br dxx 107 16.323254 2 Br dxx
5 -14.942943 1 Br s 74 14.942945 2 Br s
41 -13.247907 1 Br dyy 43 -13.247907 1 Br dzz
Vector 112 Occ=0.000000D+00 E= 2.085368D+00
MO Center= -1.1D-09, -9.1D-11, 2.9D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.216824 1 Br fxyz 123 4.216824 2 Br fxyz
64 -3.707214 1 Br fxyz 133 -3.707214 2 Br fxyz
48 -0.492306 1 Br dyz 117 0.492306 2 Br dyz
36 -0.268962 1 Br dyz 105 0.268962 2 Br dyz
42 0.252685 1 Br dyz 111 -0.252685 2 Br dyz
Vector 113 Occ=0.000000D+00 E= 2.085368D+00
MO Center= 2.5D-10, -1.1D-10, 6.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.108411 1 Br fxyy 55 -2.108411 1 Br fxzz
122 2.108411 2 Br fxyy 124 -2.108411 2 Br fxzz
63 -1.853606 1 Br fxyy 65 1.853607 1 Br fxzz
132 -1.853606 2 Br fxyy 134 1.853606 2 Br fxzz
47 -0.246157 1 Br dyy 49 0.246152 1 Br dzz
Vector 114 Occ=0.000000D+00 E= 2.139089D+00
MO Center= -2.8D-09, 5.1D-11, -3.2D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.867705 1 Br pz 85 -4.867705 2 Br pz
40 2.978211 1 Br dxz 109 2.978211 2 Br dxz
13 2.784775 1 Br pz 82 -2.784774 2 Br pz
52 -2.193405 1 Br fxxz 121 2.193405 2 Br fxxz
34 -1.994610 1 Br dxz 103 -1.994610 2 Br dxz
Vector 115 Occ=0.000000D+00 E= 2.139089D+00
MO Center= 2.3D-09, -7.4D-09, -2.0D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.867705 1 Br py 84 -4.867705 2 Br py
39 2.978211 1 Br dxy 108 2.978211 2 Br dxy
12 2.784774 1 Br py 81 -2.784774 2 Br py
51 -2.193405 1 Br fxxy 120 2.193405 2 Br fxxy
33 -1.994610 1 Br dxy 102 -1.994610 2 Br dxy
Vector 116 Occ=0.000000D+00 E= 2.219788D+00
MO Center= -8.6D-09, -5.0D-09, -4.6D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.534777 1 Br fxxy 120 -2.534777 2 Br fxxy
52 2.444879 1 Br fxxz 121 -2.444879 2 Br fxxz
15 -2.050552 1 Br py 84 2.050552 2 Br py
16 -1.977828 1 Br pz 85 1.977828 2 Br pz
45 -1.403990 1 Br dxy 114 -1.403990 2 Br dxy
Vector 117 Occ=0.000000D+00 E= 2.219788D+00
MO Center= -6.2D-09, -4.0D-09, 3.8D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.534777 1 Br fxxz 121 2.534777 2 Br fxxz
51 2.444879 1 Br fxxy 120 -2.444879 2 Br fxxy
16 2.050553 1 Br pz 85 -2.050552 2 Br pz
15 -1.977828 1 Br py 84 1.977828 2 Br py
46 1.403990 1 Br dxz 115 1.403990 2 Br dxz
Vector 118 Occ=0.000000D+00 E= 2.278529D+00
MO Center= -6.1D-08, 1.3D-09, -2.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.593387 1 Br pz 85 16.593386 2 Br pz
13 9.504938 1 Br pz 82 9.504937 2 Br pz
15 -7.723454 1 Br py 84 -7.723454 2 Br py
19 -5.529390 1 Br pz 88 -5.529389 2 Br pz
67 -5.338205 1 Br fyyz 69 -5.338203 1 Br fzzz
Vector 119 Occ=0.000000D+00 E= 2.278529D+00
MO Center= -4.5D-09, -1.4D-08, -5.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.593386 1 Br py 84 16.593387 2 Br py
12 9.504937 1 Br py 81 9.504937 2 Br py
16 7.723455 1 Br pz 85 7.723454 2 Br pz
18 -5.529389 1 Br py 87 -5.529389 2 Br py
66 -5.338203 1 Br fyyy 68 -5.338204 1 Br fyzz
Vector 120 Occ=0.000000D+00 E= 2.304462D+00
MO Center= -1.8D-08, -1.1D-09, -5.4D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.709974 1 Br px 83 -8.709974 2 Br px
11 5.039306 1 Br px 80 -5.039305 2 Br px
6 4.180315 1 Br s 75 4.180315 2 Br s
63 -3.869056 1 Br fxyy 65 -3.869056 1 Br fxzz
132 3.869056 2 Br fxyy 134 3.869056 2 Br fxzz
Vector 121 Occ=0.000000D+00 E= 2.331221D+00
MO Center= 2.4D-09, 8.9D-09, 2.3D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.350825 1 Br s 75 -24.350826 2 Br s
20 13.436509 1 Br px 89 13.436509 2 Br px
14 9.705335 1 Br px 83 9.705334 2 Br px
7 6.761581 1 Br s 76 -6.761581 2 Br s
11 5.545405 1 Br px 63 -5.544689 1 Br fxyy
Vector 122 Occ=0.000000D+00 E= 2.365105D+00
MO Center= 1.8D-09, -1.9D-09, -4.0D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.267300 1 Br px 83 -17.267301 2 Br px
11 9.867142 1 Br px 80 -9.867142 2 Br px
6 -8.605758 1 Br s 75 -8.605756 2 Br s
60 -5.945487 1 Br fxxx 129 5.945487 2 Br fxxx
17 -5.588655 1 Br px 86 5.588655 2 Br px
Vector 123 Occ=0.000000D+00 E= 2.390204D+00
MO Center= 9.9D-08, 4.9D-10, -4.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.426407 1 Br pz 85 -18.426408 2 Br pz
13 10.560664 1 Br pz 82 -10.560665 2 Br pz
62 -7.315968 1 Br fxxz 131 7.315968 2 Br fxxz
19 -6.238599 1 Br pz 88 6.238599 2 Br pz
67 -5.944722 1 Br fyyz 69 -5.944721 1 Br fzzz
Vector 124 Occ=0.000000D+00 E= 2.390204D+00
MO Center= -2.0D-08, -1.9D-08, -1.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.426408 1 Br py 84 -18.426407 2 Br py
12 10.560664 1 Br py 81 -10.560664 2 Br py
61 -7.315968 1 Br fxxy 130 7.315968 2 Br fxxy
18 -6.238599 1 Br py 87 6.238599 2 Br py
66 -5.944721 1 Br fyyy 68 -5.944723 1 Br fyzz
Vector 125 Occ=0.000000D+00 E= 2.738716D+00
MO Center= 2.2D-09, -8.4D-10, -1.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.152698 1 Br s 75 -20.152699 2 Br s
14 9.318639 1 Br px 83 9.318639 2 Br px
41 -5.871602 1 Br dyy 43 -5.871602 1 Br dzz
110 5.871602 2 Br dyy 112 5.871602 2 Br dzz
5 -5.552326 1 Br s 74 5.552326 2 Br s
Vector 126 Occ=0.000000D+00 E= 2.817624D+00
MO Center= 2.6D-08, -4.6D-09, 7.0D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 30.646251 1 Br s 75 -30.646251 2 Br s
14 -17.178014 1 Br px 83 -17.178014 2 Br px
5 -11.227533 1 Br s 74 11.227534 2 Br s
41 -10.342990 1 Br dyy 43 -10.342990 1 Br dzz
110 10.342990 2 Br dyy 112 10.342990 2 Br dzz
Vector 127 Occ=0.000000D+00 E= 4.381543D+00
MO Center= -2.8D-09, 2.5D-08, 9.0D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.040409 1 Br px 83 -11.040409 2 Br px
11 5.934823 1 Br px 80 -5.934823 2 Br px
5 5.539862 1 Br s 74 5.539862 2 Br s
6 -5.431845 1 Br s 75 -5.431845 2 Br s
3 -4.684787 1 Br s 72 -4.684788 2 Br s
Vector 128 Occ=0.000000D+00 E= 4.403081D+00
MO Center= -2.0D-07, 1.2D-09, -3.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.017030 1 Br pz 85 25.017025 2 Br pz
13 13.356855 1 Br pz 82 13.356852 2 Br pz
52 -9.200559 1 Br fxxz 121 -9.200557 2 Br fxxz
15 -9.108846 1 Br py 84 -9.108846 2 Br py
57 -9.055705 1 Br fyyz 59 -9.055706 1 Br fzzz
Vector 129 Occ=0.000000D+00 E= 4.403081D+00
MO Center= -3.0D-08, -2.5D-08, -9.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 25.017027 1 Br py 84 25.017027 2 Br py
12 13.356854 1 Br py 81 13.356854 2 Br py
51 -9.200558 1 Br fxxy 120 -9.200558 2 Br fxxy
16 9.108847 1 Br pz 85 9.108845 2 Br pz
56 -9.055705 1 Br fyyy 58 -9.055704 1 Br fyzz
Vector 130 Occ=0.000000D+00 E= 4.449884D+00
MO Center= -7.9D-08, -1.4D-09, -3.7D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.808019 1 Br px 83 -28.808016 2 Br px
11 15.486289 1 Br px 80 -15.486287 2 Br px
50 -10.194665 1 Br fxxx 53 -10.208488 1 Br fxyy
55 -10.208488 1 Br fxzz 119 10.194664 2 Br fxxx
122 10.208487 2 Br fxyy 124 10.208487 2 Br fxzz
Vector 131 Occ=0.000000D+00 E= 4.481345D+00
MO Center= 2.3D-07, 7.5D-10, -6.7D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.607324 1 Br pz 85 -28.607330 2 Br pz
13 15.328391 1 Br pz 82 -15.328394 2 Br pz
57 -10.293250 1 Br fyyz 59 -10.293250 1 Br fzzz
126 10.293252 2 Br fyyz 128 10.293252 2 Br fzzz
52 -10.123205 1 Br fxxz 121 10.123207 2 Br fxxz
Vector 132 Occ=0.000000D+00 E= 4.481345D+00
MO Center= -2.1D-09, -3.0D-09, -2.9D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 28.607327 1 Br py 84 -28.607327 2 Br py
12 15.328392 1 Br py 81 -15.328392 2 Br py
56 -10.293251 1 Br fyyy 58 -10.293251 1 Br fyzz
125 10.293251 2 Br fyyy 127 10.293251 2 Br fyzz
51 -10.123206 1 Br fxxy 120 10.123206 2 Br fxxy
Vector 133 Occ=0.000000D+00 E= 4.632218D+00
MO Center= 3.7D-08, -9.3D-10, -9.5D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.508648 1 Br px 83 23.508650 2 Br px
11 12.640291 1 Br px 80 12.640292 2 Br px
50 -8.069454 1 Br fxxx 53 -8.105390 1 Br fxyy
55 -8.105390 1 Br fxzz 119 -8.069455 2 Br fxxx
122 -8.105391 2 Br fxyy 124 -8.105391 2 Br fxzz
Vector 134 Occ=0.000000D+00 E= 4.980323D+00
MO Center= 4.3D-08, -1.2D-09, 4.8D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.777050 1 Br px 83 26.777051 2 Br px
6 -16.635070 1 Br s 75 16.635070 2 Br s
11 14.512201 1 Br px 80 14.512202 2 Br px
20 9.582572 1 Br px 89 9.582572 2 Br px
7 -9.460920 1 Br s 53 -9.475509 1 Br fxyy
Vector 135 Occ=0.000000D+00 E= 9.329092D+00
MO Center= 4.2D-08, 2.7D-09, 2.5D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.689317 1 Br s 73 32.689319 2 Br s
6 29.127296 1 Br s 75 29.127297 2 Br s
3 25.359298 1 Br s 72 25.359299 2 Br s
5 -14.557296 1 Br s 74 -14.557297 2 Br s
38 -12.966439 1 Br dxx 41 -12.939801 1 Br dyy
Vector 136 Occ=0.000000D+00 E= 1.008327D+01
MO Center= -4.0D-08, 4.2D-09, -1.1D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 35.056425 1 Br s 73 -35.056424 2 Br s
3 27.573882 1 Br s 72 -27.573881 2 Br s
6 23.249772 1 Br s 75 -23.249771 2 Br s
38 -14.196325 1 Br dxx 107 14.196325 2 Br dxx
5 -13.879674 1 Br s 74 13.879673 2 Br s
Vector 137 Occ=0.000000D+00 E= 7.827441D+01
MO Center= -3.7D-09, 2.6D-13, 8.0D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 18.800755 1 Br s 72 18.800755 2 Br s
26 -11.295223 1 Br dxx 29 -11.294496 1 Br dyy
31 -11.294496 1 Br dzz 95 -11.295223 2 Br dxx
98 -11.294496 2 Br dyy 100 -11.294496 2 Br dzz
2 10.827455 1 Br s 71 10.827455 2 Br s
Vector 138 Occ=0.000000D+00 E= 7.837218D+01
MO Center= 3.7D-09, -1.8D-13, -5.1D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 19.145203 1 Br s 72 -19.145203 2 Br s
26 -11.318837 1 Br dxx 29 -11.312767 1 Br dyy
31 -11.312767 1 Br dzz 95 11.318837 2 Br dxx
98 11.312767 2 Br dyy 100 11.312767 2 Br dzz
2 10.933415 1 Br s 71 -10.933415 2 Br s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 742.616998991203 0.000000000000
0.000000000000 0.000000000000 742.616998991203
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000
1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -24.088019 -174.661210 -174.661210 325.234400
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 -27.516030 -13.758015 -13.758015 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -27.516030 -13.758015 -13.758015 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.155506 0.000000 0.000000 0.000000 0.000000 -0.000000
2 Br 2.155506 0.000000 0.000000 -0.000000 -0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 379.49 |
----------------------------------------
| WALL | 0.05 | 380.32 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -5147.80335505 -3.6D-08 0.00000 0.00000 0.00008 0.00014 4015.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.28129 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -5147.80335505 -3.6D-08 0.00000 0.00000 0.00008 0.00014 4015.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.28129 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Br 35.0000 -1.14064469 0.00000000 0.00000000
2 Br 35.0000 1.14064469 0.00000000 0.00000000
Atomic Mass
-----------
Br 79.916500
Effective nuclear repulsion energy (a.u.) 284.1560292775
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.28129 -0.03428
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Br | 1 Br | 4.31101 | 2.28129
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 4007.5s wall: 4015.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 4016.8
Time prior to 1st pass: 4016.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253248
Stack Space remaining (MW): 62.26 62258412
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -5147.8033550467 -5.43D+03 7.85D-09 1.33D-12 4116.9
d= 0,ls=0.0,diis 2 -5147.8033550468 -4.73D-11 3.55D-09 6.63D-13 4217.1
Total DFT energy = -5147.803355046789
One electron energy = -7730.087791856876
Coulomb energy = 2480.138330899749
Exchange-Corr. energy = -182.009923367207
Nuclear repulsion energy = 284.156029277545
Numeric. integr. density = 70.000000130462
Total iterative time = 200.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.833299D+02
MO Center= 9.1D-04, 1.0D-16, 2.0D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.707194 1 Br s 70 -0.707757 2 Br s
Vector 2 Occ=2.000000D+00 E=-4.833299D+02
MO Center= -9.1D-04, 1.0D-16, 2.1D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.707747 1 Br s 70 0.707185 2 Br s
Vector 3 Occ=2.000000D+00 E=-6.271418D+01
MO Center= 3.8D-05, -1.6D-14, -1.3D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.691348 1 Br s 71 -0.691371 2 Br s
6 -0.031269 1 Br s 75 0.031270 2 Br s
3 -0.030217 1 Br s 72 0.030218 2 Br s
Vector 4 Occ=2.000000D+00 E=-6.271418D+01
MO Center= -3.8D-05, -1.5D-14, -1.3D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.690721 1 Br s 71 0.690698 2 Br s
3 -0.032251 1 Br s 72 -0.032250 2 Br s
Vector 5 Occ=2.000000D+00 E=-5.649020D+01
MO Center= 1.4D-04, -2.6D-15, 7.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707297 1 Br px 77 0.707383 2 Br px
Vector 6 Occ=2.000000D+00 E=-5.649020D+01
MO Center= -1.4D-04, -2.9D-15, 7.0D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707270 1 Br px 77 -0.707184 2 Br px
Vector 7 Occ=2.000000D+00 E=-5.648506D+01
MO Center= 7.6D-04, -1.7D-15, 8.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.704652 1 Br pz 79 -0.705123 2 Br pz
9 -0.057027 1 Br py 78 0.057066 2 Br py
Vector 8 Occ=2.000000D+00 E=-5.648506D+01
MO Center= 7.7D-04, 9.8D-15, 3.4D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.704650 1 Br py 78 -0.705125 2 Br py
10 0.057028 1 Br pz 79 -0.057066 2 Br pz
Vector 9 Occ=2.000000D+00 E=-5.648506D+01
MO Center= -7.6D-04, -1.9D-15, 1.5D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.702863 1 Br pz 79 0.702394 2 Br pz
9 -0.079940 1 Br py 78 -0.079886 2 Br py
Vector 10 Occ=2.000000D+00 E=-5.648506D+01
MO Center= -7.7D-04, 1.0D-14, 8.0D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.702865 1 Br py 78 0.702391 2 Br py
10 0.079940 1 Br pz 79 0.079886 2 Br pz
Vector 11 Occ=2.000000D+00 E=-8.825455D+00
MO Center= 8.2D-06, -2.6D-12, -8.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.666913 1 Br s 72 0.666918 2 Br s
5 0.042997 1 Br s 74 0.042997 2 Br s
Vector 12 Occ=2.000000D+00 E=-8.825431D+00
MO Center= -8.2D-06, -2.6D-12, -8.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.669033 1 Br s 72 -0.669029 2 Br s
5 0.045723 1 Br s 74 -0.045723 2 Br s
Vector 13 Occ=2.000000D+00 E=-6.639137D+00
MO Center= 1.8D-06, -7.1D-13, -2.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.705813 1 Br px 80 -0.705814 2 Br px
14 0.034166 1 Br px 83 -0.034166 2 Br px
17 0.029001 1 Br px 86 -0.029001 2 Br px
Vector 14 Occ=2.000000D+00 E=-6.639027D+00
MO Center= -1.8D-06, -7.1D-13, -2.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.711425 1 Br px 80 0.711424 2 Br px
14 0.044121 1 Br px 83 0.044121 2 Br px
17 0.025406 1 Br px 86 0.025406 2 Br px
Vector 15 Occ=2.000000D+00 E=-6.622421D+00
MO Center= 2.5D-05, 1.2D-12, 4.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.670816 1 Br py 81 0.670831 2 Br py
13 0.207718 1 Br pz 82 0.207723 2 Br pz
18 0.028121 1 Br py 87 0.028122 2 Br py
15 0.025140 1 Br py 84 0.025141 2 Br py
Vector 16 Occ=2.000000D+00 E=-6.622421D+00
MO Center= 2.6D-05, -7.6D-13, -2.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.670816 1 Br pz 82 0.670831 2 Br pz
12 -0.207719 1 Br py 81 -0.207723 2 Br py
19 0.028121 1 Br pz 88 0.028122 2 Br pz
16 0.025140 1 Br pz 85 0.025141 2 Br pz
Vector 17 Occ=2.000000D+00 E=-6.622413D+00
MO Center= -2.5D-05, 1.2D-12, 4.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.672632 1 Br py 81 -0.672618 2 Br py
13 0.209827 1 Br pz 82 -0.209823 2 Br pz
15 0.029172 1 Br py 84 -0.029172 2 Br py
18 0.026869 1 Br py 87 -0.026868 2 Br py
Vector 18 Occ=2.000000D+00 E=-6.622413D+00
MO Center= -2.6D-05, -7.6D-13, -3.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.672633 1 Br pz 82 -0.672618 2 Br pz
12 -0.209827 1 Br py 81 0.209823 2 Br py
16 0.029172 1 Br pz 85 -0.029172 2 Br pz
19 0.026869 1 Br pz 88 -0.026868 2 Br pz
Vector 19 Occ=2.000000D+00 E=-2.725466D+00
MO Center= 9.0D-08, 1.4D-13, 9.0D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.683305 1 Br dxx 95 0.683305 2 Br dxx
29 -0.341766 1 Br dyy 31 -0.341766 1 Br dzz
98 -0.341766 2 Br dyy 100 -0.341766 2 Br dzz
32 0.057646 1 Br dxx 101 0.057646 2 Br dxx
35 -0.030606 1 Br dyy 37 -0.030606 1 Br dzz
Vector 20 Occ=2.000000D+00 E=-2.723354D+00
MO Center= -9.0D-08, 2.1D-13, 1.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.684365 1 Br dxx 95 -0.684365 2 Br dxx
29 -0.342247 1 Br dyy 31 -0.342247 1 Br dzz
98 0.342247 2 Br dyy 100 0.342247 2 Br dzz
32 0.056449 1 Br dxx 101 -0.056449 2 Br dxx
35 -0.030918 1 Br dyy 37 -0.030918 1 Br dzz
Vector 21 Occ=2.000000D+00 E=-2.720023D+00
MO Center= 3.1D-07, 4.1D-13, 3.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.913003 1 Br dxy 96 -0.913004 2 Br dxy
28 0.754950 1 Br dxz 97 -0.754950 2 Br dxz
33 0.077167 1 Br dxy 102 -0.077167 2 Br dxy
34 0.063809 1 Br dxz 103 -0.063809 2 Br dxz
Vector 22 Occ=2.000000D+00 E=-2.720023D+00
MO Center= 3.1D-07, 2.7D-15, -1.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.913003 1 Br dxz 97 -0.913004 2 Br dxz
27 -0.754950 1 Br dxy 96 0.754950 2 Br dxy
34 0.077167 1 Br dxz 103 -0.077167 2 Br dxz
33 -0.063809 1 Br dxy 102 0.063809 2 Br dxy
Vector 23 Occ=2.000000D+00 E=-2.719408D+00
MO Center= -3.1D-07, 3.3D-13, 3.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.910215 1 Br dxy 96 0.910215 2 Br dxy
28 0.759178 1 Br dxz 97 0.759177 2 Br dxz
33 0.076923 1 Br dxy 102 0.076923 2 Br dxy
34 0.064159 1 Br dxz 103 0.064159 2 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.719408D+00
MO Center= -3.1D-07, 3.9D-14, -1.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.910215 1 Br dxz 97 0.910215 2 Br dxz
27 -0.759178 1 Br dxy 96 -0.759177 2 Br dxy
34 0.076923 1 Br dxz 103 0.076923 2 Br dxz
33 -0.064159 1 Br dxy 102 -0.064159 2 Br dxy
Vector 25 Occ=2.000000D+00 E=-2.706236D+00
MO Center= 3.9D-06, 4.7D-13, 1.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185558 1 Br dyz 99 1.185562 2 Br dyz
36 0.098427 1 Br dyz 105 0.098427 2 Br dyz
Vector 26 Occ=2.000000D+00 E=-2.706236D+00
MO Center= 3.9D-06, 5.3D-13, 1.8D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592779 1 Br dyy 31 -0.592779 1 Br dzz
98 0.592781 2 Br dyy 100 -0.592781 2 Br dzz
35 0.049213 1 Br dyy 37 -0.049213 1 Br dzz
104 0.049214 2 Br dyy 106 -0.049214 2 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.706187D+00
MO Center= -3.9D-06, 4.7D-13, 1.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185602 1 Br dyz 99 -1.185598 2 Br dyz
36 0.098505 1 Br dyz 105 -0.098505 2 Br dyz
Vector 28 Occ=2.000000D+00 E=-2.706187D+00
MO Center= -3.9D-06, 5.4D-13, 1.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592801 1 Br dyy 31 -0.592801 1 Br dzz
98 -0.592799 2 Br dyy 100 0.592799 2 Br dzz
35 0.049253 1 Br dyy 37 -0.049253 1 Br dzz
104 -0.049253 2 Br dyy 106 0.049253 2 Br dzz
Vector 29 Occ=2.000000D+00 E=-8.796705D-01
MO Center= 5.5D-10, -2.6D-11, -3.9D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.429768 1 Br s 73 0.429768 2 Br s
6 0.260470 1 Br s 75 0.260470 2 Br s
5 0.160268 1 Br s 74 0.160268 2 Br s
14 0.060910 1 Br px 83 -0.060910 2 Br px
17 0.040406 1 Br px 86 -0.040406 2 Br px
Vector 30 Occ=2.000000D+00 E=-7.539454D-01
MO Center= -4.1D-10, -2.6D-11, 9.0D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.462795 1 Br s 73 -0.462795 2 Br s
6 0.337627 1 Br s 75 -0.337627 2 Br s
5 0.182468 1 Br s 74 -0.182468 2 Br s
7 0.088271 1 Br s 76 -0.088271 2 Br s
14 -0.033453 1 Br px 83 -0.033453 2 Br px
Vector 31 Occ=2.000000D+00 E=-4.435025D-01
MO Center= 4.7D-11, 4.7D-13, 4.4D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.291017 1 Br px 83 -0.291017 2 Br px
17 0.232949 1 Br px 86 -0.232949 2 Br px
4 -0.115852 1 Br s 73 -0.115852 2 Br s
20 0.106538 1 Br px 89 -0.106538 2 Br px
6 -0.079579 1 Br s 75 -0.079579 2 Br s
Vector 32 Occ=2.000000D+00 E=-3.824411D-01
MO Center= 7.9D-10, 4.0D-11, -4.1D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.258325 1 Br py 84 0.258325 2 Br py
18 0.186296 1 Br py 87 0.186296 2 Br py
16 0.183243 1 Br pz 85 0.183243 2 Br pz
19 0.132150 1 Br pz 88 0.132150 2 Br pz
21 0.123317 1 Br py 90 0.123317 2 Br py
Vector 33 Occ=2.000000D+00 E=-3.824411D-01
MO Center= 9.3D-10, 5.0D-11, -7.0D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.258325 1 Br pz 85 0.258325 2 Br pz
19 0.186296 1 Br pz 88 0.186296 2 Br pz
15 -0.183243 1 Br py 84 -0.183243 2 Br py
18 -0.132150 1 Br py 87 -0.132150 2 Br py
22 0.123317 1 Br pz 91 0.123317 2 Br pz
Vector 34 Occ=2.000000D+00 E=-2.985252D-01
MO Center= -7.9D-10, 1.1D-10, -6.5D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.268910 1 Br py 84 -0.268910 2 Br py
18 0.209235 1 Br py 87 -0.209235 2 Br py
16 -0.196474 1 Br pz 85 0.196474 2 Br pz
21 0.164343 1 Br py 90 -0.164343 2 Br py
19 -0.152874 1 Br pz 88 0.152874 2 Br pz
Vector 35 Occ=2.000000D+00 E=-2.985252D-01
MO Center= -8.1D-10, 1.1D-11, -8.8D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.268910 1 Br pz 85 -0.268910 2 Br pz
19 0.209235 1 Br pz 88 -0.209235 2 Br pz
15 0.196474 1 Br py 84 -0.196474 2 Br py
22 0.164343 1 Br pz 91 -0.164343 2 Br pz
18 0.152874 1 Br py 87 -0.152874 2 Br py
Vector 36 Occ=0.000000D+00 E=-1.306720D-01
MO Center= 6.0D-11, -4.4D-12, -1.3D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.365814 1 Br px 83 0.365814 2 Br px
20 0.275495 1 Br px 89 0.275495 2 Br px
17 0.254584 1 Br px 86 0.254584 2 Br px
6 0.187899 1 Br s 75 -0.187899 2 Br s
7 0.182750 1 Br s 76 -0.182750 2 Br s
Vector 37 Occ=0.000000D+00 E= 1.189222D-02
MO Center= 2.3D-08, 5.9D-11, -6.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.866848 1 Br s 76 1.866848 2 Br s
6 0.603853 1 Br s 75 0.603853 2 Br s
44 -0.519473 1 Br dxx 113 -0.519473 2 Br dxx
5 -0.481799 1 Br s 74 -0.481799 2 Br s
47 -0.475969 1 Br dyy 49 -0.475969 1 Br dzz
Vector 38 Occ=0.000000D+00 E= 3.743244D-02
MO Center= -2.1D-09, 2.2D-09, -2.9D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.722603 1 Br s 76 -2.722603 2 Br s
23 1.762654 1 Br px 92 1.762654 2 Br px
44 0.346646 1 Br dxx 113 -0.346646 2 Br dxx
14 -0.343400 1 Br px 83 -0.343400 2 Br px
20 0.298930 1 Br px 89 0.298930 2 Br px
Vector 39 Occ=0.000000D+00 E= 4.915874D-02
MO Center= 5.6D-09, 1.4D-09, -1.8D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.770281 1 Br py 93 0.770281 2 Br py
15 -0.664856 1 Br py 84 -0.664856 2 Br py
21 -0.607051 1 Br py 90 -0.607051 2 Br py
12 -0.309320 1 Br py 81 -0.309320 2 Br py
66 0.302218 1 Br fyyy 68 0.302218 1 Br fyzz
Vector 40 Occ=0.000000D+00 E= 4.915874D-02
MO Center= 1.8D-07, -4.3D-09, 3.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.770281 1 Br pz 94 0.770281 2 Br pz
16 -0.664856 1 Br pz 85 -0.664856 2 Br pz
22 -0.607050 1 Br pz 91 -0.607051 2 Br pz
13 -0.309319 1 Br pz 82 -0.309320 2 Br pz
67 0.302218 1 Br fyyz 69 0.302218 1 Br fzzz
Vector 41 Occ=0.000000D+00 E= 5.882643D-02
MO Center= -1.7D-08, -4.7D-10, 1.7D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.206306 1 Br px 92 -1.206306 2 Br px
14 -0.534479 1 Br px 83 0.534479 2 Br px
20 -0.499839 1 Br px 89 0.499839 2 Br px
63 0.274444 1 Br fxyy 65 0.274444 1 Br fxzz
132 -0.274445 2 Br fxyy 134 -0.274445 2 Br fxzz
Vector 42 Occ=0.000000D+00 E= 7.616950D-02
MO Center= -3.9D-09, -2.0D-09, -8.7D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.734926 1 Br py 93 -1.734926 2 Br py
21 -0.771883 1 Br py 90 0.771883 2 Br py
15 -0.685211 1 Br py 84 0.685211 2 Br py
61 0.337742 1 Br fxxy 130 -0.337742 2 Br fxxy
66 0.324927 1 Br fyyy 68 0.324927 1 Br fyzz
Vector 43 Occ=0.000000D+00 E= 7.616950D-02
MO Center= -1.7D-07, 8.0D-11, 3.0D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.734926 1 Br pz 94 -1.734926 2 Br pz
22 -0.771883 1 Br pz 91 0.771883 2 Br pz
16 -0.685211 1 Br pz 85 0.685211 2 Br pz
62 0.337742 1 Br fxxz 131 -0.337742 2 Br fxxz
67 0.324927 1 Br fyyz 69 0.324927 1 Br fzzz
Vector 44 Occ=0.000000D+00 E= 1.273383D-01
MO Center= -1.4D-08, -3.8D-09, 3.1D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.988968 1 Br s 76 -11.988968 2 Br s
23 3.340886 1 Br px 92 3.340886 2 Br px
6 -1.488969 1 Br s 75 1.488969 2 Br s
44 -1.435457 1 Br dxx 113 1.435457 2 Br dxx
47 -1.175877 1 Br dyy 49 -1.175877 1 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.334715D-01
MO Center= 4.7D-10, 1.1D-09, 2.6D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.966584 1 Br dyz 117 0.966584 2 Br dyz
36 0.149776 1 Br dyz 105 0.149776 2 Br dyz
30 -0.127905 1 Br dyz 99 -0.127905 2 Br dyz
42 0.052854 1 Br dyz 111 0.052854 2 Br dyz
64 0.032782 1 Br fxyz 133 -0.032782 2 Br fxyz
Vector 46 Occ=0.000000D+00 E= 1.334715D-01
MO Center= -1.9D-09, -1.5D-09, 1.1D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.483292 1 Br dyy 49 -0.483292 1 Br dzz
116 0.483292 2 Br dyy 118 -0.483292 2 Br dzz
35 0.074888 1 Br dyy 37 -0.074888 1 Br dzz
104 0.074888 2 Br dyy 106 -0.074888 2 Br dzz
29 -0.063953 1 Br dyy 31 0.063953 1 Br dzz
Vector 47 Occ=0.000000D+00 E= 1.537293D-01
MO Center= 7.9D-10, -4.5D-10, 1.8D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.893380 1 Br dxy 114 -0.893380 2 Br dxy
21 -0.352399 1 Br py 90 -0.352399 2 Br py
39 0.183466 1 Br dxy 108 -0.183466 2 Br dxy
15 -0.181748 1 Br py 84 -0.181748 2 Br py
33 0.173779 1 Br dxy 102 -0.173779 2 Br dxy
Vector 48 Occ=0.000000D+00 E= 1.537293D-01
MO Center= 5.6D-09, 7.0D-12, 9.6D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.893380 1 Br dxz 115 -0.893380 2 Br dxz
22 -0.352399 1 Br pz 91 -0.352399 2 Br pz
40 0.183466 1 Br dxz 109 -0.183466 2 Br dxz
16 -0.181748 1 Br pz 85 -0.181748 2 Br pz
34 0.173779 1 Br dxz 103 -0.173779 2 Br dxz
Vector 49 Occ=0.000000D+00 E= 2.185124D-01
MO Center= -3.9D-10, 6.3D-09, -2.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.601154 1 Br s 7 2.603115 1 Br s
75 2.601154 2 Br s 76 2.603115 2 Br s
47 -1.593776 1 Br dyy 49 -1.593776 1 Br dzz
116 -1.593776 2 Br dyy 118 -1.593776 2 Br dzz
23 1.054593 1 Br px 92 -1.054593 2 Br px
Vector 50 Occ=0.000000D+00 E= 2.239891D-01
MO Center= 1.7D-09, -1.2D-09, 1.1D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.735264 1 Br dyy 49 -0.735264 1 Br dzz
116 -0.735264 2 Br dyy 118 0.735264 2 Br dzz
35 0.085554 1 Br dyy 37 -0.085554 1 Br dzz
104 -0.085554 2 Br dyy 106 0.085554 2 Br dzz
29 -0.067116 1 Br dyy 31 0.067116 1 Br dzz
Vector 51 Occ=0.000000D+00 E= 2.239891D-01
MO Center= -5.2D-10, -1.6D-09, 2.8D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.470529 1 Br dyz 117 -1.470529 2 Br dyz
36 0.171108 1 Br dyz 105 -0.171108 2 Br dyz
30 -0.134233 1 Br dyz 99 0.134233 2 Br dyz
54 -0.029678 1 Br fxyz 123 -0.029678 2 Br fxyz
64 -0.025839 1 Br fxyz 133 -0.025839 2 Br fxyz
Vector 52 Occ=0.000000D+00 E= 2.372765D-01
MO Center= 3.7D-08, 2.7D-09, -1.1D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.713680 1 Br s 75 3.713680 2 Br s
7 2.432388 1 Br s 76 2.432388 2 Br s
44 -1.849730 1 Br dxx 113 -1.849730 2 Br dxx
20 1.312787 1 Br px 89 -1.312787 2 Br px
47 -1.162528 1 Br dyy 49 -1.162528 1 Br dzz
Vector 53 Occ=0.000000D+00 E= 2.667401D-01
MO Center= -2.7D-08, 3.1D-09, -1.2D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.188388 1 Br dxx 113 -4.188388 2 Br dxx
20 4.023015 1 Br px 89 4.023015 2 Br px
6 2.499927 1 Br s 75 -2.499927 2 Br s
23 1.157417 1 Br px 92 1.157417 2 Br px
60 1.032386 1 Br fxxx 129 1.032386 2 Br fxxx
Vector 54 Occ=0.000000D+00 E= 2.925103D-01
MO Center= 7.5D-08, -1.3D-09, -9.1D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.883578 1 Br dxy 114 1.883578 2 Br dxy
15 -1.441351 1 Br py 24 1.436818 1 Br py
84 1.441351 2 Br py 93 -1.436818 2 Br py
21 -1.331363 1 Br py 90 1.331363 2 Br py
61 1.092441 1 Br fxxy 130 -1.092441 2 Br fxxy
Vector 55 Occ=0.000000D+00 E= 2.925103D-01
MO Center= 4.4D-07, 5.0D-10, -1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.883578 1 Br dxz 115 1.883578 2 Br dxz
16 -1.441350 1 Br pz 25 1.436818 1 Br pz
85 1.441351 2 Br pz 94 -1.436818 2 Br pz
22 -1.331362 1 Br pz 91 1.331363 2 Br pz
62 1.092441 1 Br fxxz 131 -1.092441 2 Br fxxz
Vector 56 Occ=0.000000D+00 E= 2.962132D-01
MO Center= -7.5D-08, -5.2D-09, -5.6D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.647811 1 Br py 90 2.647811 2 Br py
15 2.349675 1 Br py 84 2.349675 2 Br py
61 -1.594898 1 Br fxxy 130 -1.594898 2 Br fxxy
66 -1.568411 1 Br fyyy 68 -1.568411 1 Br fyzz
135 -1.568411 2 Br fyyy 137 -1.568411 2 Br fyzz
Vector 57 Occ=0.000000D+00 E= 2.962132D-01
MO Center= -4.5D-07, 1.7D-09, 3.9D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.647811 1 Br pz 91 2.647811 2 Br pz
16 2.349675 1 Br pz 85 2.349674 2 Br pz
62 -1.594899 1 Br fxxz 131 -1.594898 2 Br fxxz
67 -1.568412 1 Br fyyz 69 -1.568411 1 Br fzzz
136 -1.568411 2 Br fyyz 138 -1.568411 2 Br fzzz
Vector 58 Occ=0.000000D+00 E= 3.472579D-01
MO Center= -3.2D-09, 6.1D-09, 5.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.021126 1 Br s 76 -15.021126 2 Br s
23 3.067732 1 Br px 92 3.067732 2 Br px
47 -2.885514 1 Br dyy 49 -2.885514 1 Br dzz
116 2.885514 2 Br dyy 118 2.885514 2 Br dzz
44 -2.293655 1 Br dxx 113 2.293655 2 Br dxx
Vector 59 Occ=0.000000D+00 E= 3.829307D-01
MO Center= 6.7D-09, 4.7D-10, 1.5D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.007430 1 Br pz 91 -4.007430 2 Br pz
46 2.762850 1 Br dxz 115 2.762850 2 Br dxz
16 1.995842 1 Br pz 85 -1.995842 2 Br pz
67 -1.545392 1 Br fyyz 69 -1.545391 1 Br fzzz
136 1.545392 2 Br fyyz 138 1.545391 2 Br fzzz
Vector 60 Occ=0.000000D+00 E= 3.829307D-01
MO Center= -1.3D-09, -6.3D-09, -3.4D-10, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.007430 1 Br py 90 -4.007430 2 Br py
45 2.762850 1 Br dxy 114 2.762850 2 Br dxy
15 1.995842 1 Br py 84 -1.995842 2 Br py
66 -1.545391 1 Br fyyy 68 -1.545392 1 Br fyzz
135 1.545391 2 Br fyyy 137 1.545392 2 Br fyzz
Vector 61 Occ=0.000000D+00 E= 3.889594D-01
MO Center= -5.2D-10, 1.1D-10, 4.4D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.917326 1 Br px 89 -2.917326 2 Br px
14 1.950452 1 Br px 83 -1.950452 2 Br px
6 -1.852549 1 Br s 75 -1.852549 2 Br s
63 -1.739900 1 Br fxyy 65 -1.739900 1 Br fxzz
132 1.739900 2 Br fxyy 134 1.739900 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.066376D-01
MO Center= 6.1D-10, 5.6D-11, 1.1D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.204624 1 Br dxy 45 -1.200659 1 Br dxy
108 -1.204624 2 Br dxy 114 1.200659 2 Br dxy
40 0.667804 1 Br dxz 46 -0.665606 1 Br dxz
109 -0.667804 2 Br dxz 115 0.665606 2 Br dxz
61 0.250655 1 Br fxxy 130 0.250655 2 Br fxxy
Vector 63 Occ=0.000000D+00 E= 5.066376D-01
MO Center= 1.4D-09, -6.6D-11, 3.3D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.204624 1 Br dxz 46 -1.200659 1 Br dxz
109 -1.204624 2 Br dxz 115 1.200659 2 Br dxz
39 -0.667804 1 Br dxy 45 0.665606 1 Br dxy
108 0.667804 2 Br dxy 114 -0.665606 2 Br dxy
62 0.250655 1 Br fxxz 131 0.250655 2 Br fxxz
Vector 64 Occ=0.000000D+00 E= 5.489546D-01
MO Center= 9.1D-09, 1.9D-09, -1.1D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.391420 1 Br px 89 24.391420 2 Br px
6 16.310601 1 Br s 75 -16.310601 2 Br s
44 12.141288 1 Br dxx 113 -12.141288 2 Br dxx
63 -3.068379 1 Br fxyy 65 -3.068379 1 Br fxzz
132 -3.068379 2 Br fxyy 134 -3.068379 2 Br fxzz
Vector 65 Occ=0.000000D+00 E= 5.579547D-01
MO Center= 1.6D-09, 3.1D-10, 7.3D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.501332 1 Br dyz 111 1.501332 2 Br dyz
48 -1.132419 1 Br dyz 117 -1.132419 2 Br dyz
64 0.714092 1 Br fxyz 133 -0.714092 2 Br fxyz
30 -0.220954 1 Br dyz 99 -0.220954 2 Br dyz
36 0.077823 1 Br dyz 105 0.077823 2 Br dyz
Vector 66 Occ=0.000000D+00 E= 5.579548D-01
MO Center= 2.6D-09, -1.3D-10, 2.9D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.750666 1 Br dyy 43 -0.750666 1 Br dzz
110 0.750666 2 Br dyy 112 -0.750666 2 Br dzz
47 -0.566210 1 Br dyy 49 0.566210 1 Br dzz
116 -0.566210 2 Br dyy 118 0.566210 2 Br dzz
63 0.357047 1 Br fxyy 65 -0.357047 1 Br fxzz
Vector 67 Occ=0.000000D+00 E= 5.694182D-01
MO Center= -1.1D-08, -2.6D-10, -4.0D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.522095 1 Br px 83 -1.522095 2 Br px
44 -1.247469 1 Br dxx 113 -1.247469 2 Br dxx
38 0.952256 1 Br dxx 107 0.952256 2 Br dxx
6 0.906813 1 Br s 75 0.906814 2 Br s
11 0.887743 1 Br px 80 -0.887743 2 Br px
Vector 68 Occ=0.000000D+00 E= 6.228415D-01
MO Center= -1.4D-09, -1.8D-10, 6.2D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.667842 1 Br dyz 111 -1.667842 2 Br dyz
48 -1.619586 1 Br dyz 117 1.619586 2 Br dyz
30 -0.250857 1 Br dyz 99 0.250857 2 Br dyz
64 -0.144899 1 Br fxyz 133 -0.144899 2 Br fxyz
36 0.115854 1 Br dyz 105 -0.115854 2 Br dyz
Vector 69 Occ=0.000000D+00 E= 6.228417D-01
MO Center= -2.2D-09, -2.6D-10, 1.8D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.833921 1 Br dyy 43 -0.833921 1 Br dzz
110 -0.833921 2 Br dyy 112 0.833921 2 Br dzz
47 -0.809793 1 Br dyy 49 0.809793 1 Br dzz
116 0.809793 2 Br dyy 118 -0.809793 2 Br dzz
29 -0.125428 1 Br dyy 31 0.125428 1 Br dzz
Vector 70 Occ=0.000000D+00 E= 6.910162D-01
MO Center= -4.3D-10, -7.5D-10, -1.0D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.011685 1 Br dxy 114 3.011685 2 Br dxy
39 -1.555280 1 Br dxy 108 -1.555280 2 Br dxy
61 1.368781 1 Br fxxy 130 -1.368781 2 Br fxxy
15 -1.352309 1 Br py 84 1.352309 2 Br py
12 -0.707757 1 Br py 81 0.707757 2 Br py
Vector 71 Occ=0.000000D+00 E= 6.910162D-01
MO Center= -1.1D-09, -8.1D-14, 9.3D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.011685 1 Br dxz 115 3.011685 2 Br dxz
40 -1.555280 1 Br dxz 109 -1.555280 2 Br dxz
62 1.368781 1 Br fxxz 131 -1.368781 2 Br fxxz
16 -1.352309 1 Br pz 85 1.352309 2 Br pz
13 -0.707757 1 Br pz 82 0.707757 2 Br pz
Vector 72 Occ=0.000000D+00 E= 7.042875D-01
MO Center= -9.3D-11, 3.8D-12, -1.8D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.457286 1 Br fxyz 133 -2.457286 2 Br fxyz
42 -0.529653 1 Br dyz 111 -0.529653 2 Br dyz
54 -0.242154 1 Br fxyz 123 0.242154 2 Br fxyz
48 0.187899 1 Br dyz 117 0.187899 2 Br dyz
30 0.087224 1 Br dyz 99 0.087224 2 Br dyz
Vector 73 Occ=0.000000D+00 E= 7.042876D-01
MO Center= -2.8D-10, -3.2D-11, 7.5D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.228643 1 Br fxyy 65 -1.228643 1 Br fxzz
132 -1.228643 2 Br fxyy 134 1.228643 2 Br fxzz
41 -0.264827 1 Br dyy 43 0.264827 1 Br dzz
110 -0.264827 2 Br dyy 112 0.264827 2 Br dzz
53 -0.121077 1 Br fxyy 55 0.121077 1 Br fxzz
Vector 74 Occ=0.000000D+00 E= 7.224112D-01
MO Center= 1.2D-10, -1.3D-11, -4.4D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.382068 1 Br fyzz 137 1.382068 2 Br fyzz
67 -1.102420 1 Br fyyz 136 -1.102420 2 Br fyyz
66 -0.460694 1 Br fyyy 135 -0.460694 2 Br fyyy
69 0.367477 1 Br fzzz 138 0.367477 2 Br fzzz
58 -0.192496 1 Br fyzz 127 -0.192496 2 Br fyzz
Vector 75 Occ=0.000000D+00 E= 7.224112D-01
MO Center= 1.2D-10, 3.1D-11, -3.5D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.382068 1 Br fyyz 136 1.382068 2 Br fyyz
68 1.102420 1 Br fyzz 137 1.102420 2 Br fyzz
69 -0.460694 1 Br fzzz 138 -0.460694 2 Br fzzz
66 -0.367477 1 Br fyyy 135 -0.367477 2 Br fyyy
57 -0.192496 1 Br fyyz 126 -0.192496 2 Br fyyz
Vector 76 Occ=0.000000D+00 E= 7.294384D-01
MO Center= 1.4D-09, 1.1D-09, 8.2D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.700944 1 Br s 76 -3.700944 2 Br s
14 -2.989048 1 Br px 83 -2.989048 2 Br px
60 2.966995 1 Br fxxx 129 2.966995 2 Br fxxx
6 -2.052854 1 Br s 75 2.052854 2 Br s
11 -1.517740 1 Br px 80 -1.517740 2 Br px
Vector 77 Occ=0.000000D+00 E= 8.267694D-01
MO Center= -1.2D-10, 1.3D-13, -3.0D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.577507 1 Br fyzz 137 -1.577507 2 Br fyzz
67 1.097530 1 Br fyyz 136 -1.097530 2 Br fyyz
66 -0.525842 1 Br fyyy 135 0.525842 2 Br fyyy
69 -0.365848 1 Br fzzz 138 0.365848 2 Br fzzz
58 -0.180792 1 Br fyzz 127 0.180792 2 Br fyzz
Vector 78 Occ=0.000000D+00 E= 8.267694D-01
MO Center= -1.3D-10, -1.6D-11, -5.9D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.577507 1 Br fyyz 136 -1.577507 2 Br fyyz
68 -1.097530 1 Br fyzz 137 1.097530 2 Br fyzz
69 -0.525842 1 Br fzzz 138 0.525842 2 Br fzzz
66 0.365848 1 Br fyyy 135 -0.365848 2 Br fyyy
57 -0.180792 1 Br fyyz 126 0.180792 2 Br fyyz
Vector 79 Occ=0.000000D+00 E= 8.481617D-01
MO Center= -2.1D-08, 2.8D-08, 3.5D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 18.244607 1 Br s 75 18.244607 2 Br s
5 -5.403579 1 Br s 74 -5.403579 2 Br s
38 -4.375107 1 Br dxx 107 -4.375106 2 Br dxx
41 -4.294921 1 Br dyy 43 -4.294921 1 Br dzz
110 -4.294921 2 Br dyy 112 -4.294921 2 Br dzz
Vector 80 Occ=0.000000D+00 E= 8.967219D-01
MO Center= -4.3D-09, -3.8D-10, -2.6D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.855699 1 Br pz 85 2.855699 2 Br pz
62 -2.829756 1 Br fxxz 131 -2.829756 2 Br fxxz
13 1.473131 1 Br pz 82 1.473131 2 Br pz
22 1.057889 1 Br pz 91 1.057889 2 Br pz
40 0.918662 1 Br dxz 109 -0.918662 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 8.967219D-01
MO Center= -6.4D-10, -4.3D-09, 6.1D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.855699 1 Br py 84 2.855699 2 Br py
61 -2.829756 1 Br fxxy 130 -2.829756 2 Br fxxy
12 1.473131 1 Br py 81 1.473131 2 Br py
21 1.057889 1 Br py 90 1.057889 2 Br py
39 0.918662 1 Br dxy 108 -0.918662 2 Br dxy
Vector 82 Occ=0.000000D+00 E= 9.349752D-01
MO Center= -1.8D-07, 3.7D-09, -2.6D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.877180 1 Br pz 85 6.877179 2 Br pz
67 -3.680412 1 Br fyyz 69 -3.680411 1 Br fzzz
136 -3.680411 2 Br fyyz 138 -3.680410 2 Br fzzz
13 3.628964 1 Br pz 82 3.628964 2 Br pz
22 2.792555 1 Br pz 91 2.792554 2 Br pz
Vector 83 Occ=0.000000D+00 E= 9.349752D-01
MO Center= -2.0D-08, -2.5D-08, -6.1D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.877179 1 Br py 84 6.877179 2 Br py
66 -3.680410 1 Br fyyy 68 -3.680412 1 Br fyzz
135 -3.680410 2 Br fyyy 137 -3.680412 2 Br fyzz
12 3.628964 1 Br py 81 3.628964 2 Br py
21 2.792554 1 Br py 90 2.792554 2 Br py
Vector 84 Occ=0.000000D+00 E= 9.481789D-01
MO Center= -4.8D-08, 6.9D-10, -1.6D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.555930 1 Br px 83 -6.555929 2 Br px
63 -4.556657 1 Br fxyy 65 -4.556657 1 Br fxzz
132 4.556656 2 Br fxyy 134 4.556656 2 Br fxzz
20 4.008479 1 Br px 89 -4.008479 2 Br px
11 3.465381 1 Br px 80 -3.465381 2 Br px
Vector 85 Occ=0.000000D+00 E= 9.784113D-01
MO Center= 5.9D-08, 5.8D-08, 1.7D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.349864 1 Br s 76 -11.349864 2 Br s
6 6.399051 1 Br s 75 -6.399051 2 Br s
38 -3.933800 1 Br dxx 107 3.933800 2 Br dxx
47 -3.542979 1 Br dyy 49 -3.542979 1 Br dzz
116 3.542979 2 Br dyy 118 3.542979 2 Br dzz
Vector 86 Occ=0.000000D+00 E= 9.887344D-01
MO Center= 1.9D-07, -5.3D-10, -1.8D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.335716 1 Br pz 85 -7.335716 2 Br pz
22 4.419006 1 Br pz 91 -4.419006 2 Br pz
67 -4.119345 1 Br fyyz 69 -4.119344 1 Br fzzz
136 4.119346 2 Br fyyz 138 4.119344 2 Br fzzz
13 3.864431 1 Br pz 82 -3.864431 2 Br pz
Vector 87 Occ=0.000000D+00 E= 9.887344D-01
MO Center= 1.5D-08, -5.6D-08, 1.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.335716 1 Br py 84 -7.335716 2 Br py
21 4.419006 1 Br py 90 -4.419006 2 Br py
66 -4.119344 1 Br fyyy 68 -4.119346 1 Br fyzz
135 4.119344 2 Br fyyy 137 4.119346 2 Br fyzz
12 3.864431 1 Br py 81 -3.864431 2 Br py
Vector 88 Occ=0.000000D+00 E= 9.954845D-01
MO Center= -1.7D-10, 8.8D-10, -1.7D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.952823 1 Br fxyz 133 3.952823 2 Br fxyz
48 0.587741 1 Br dyz 117 -0.587741 2 Br dyz
54 -0.371044 1 Br fxyz 123 -0.371044 2 Br fxyz
36 0.042056 1 Br dyz 105 -0.042056 2 Br dyz
42 0.035520 1 Br dyz 111 -0.035520 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 9.954846D-01
MO Center= -3.1D-10, 1.8D-10, -5.6D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.976412 1 Br fxyy 65 -1.976412 1 Br fxzz
132 1.976412 2 Br fxyy 134 -1.976412 2 Br fxzz
47 0.293871 1 Br dyy 49 -0.293871 1 Br dzz
116 -0.293871 2 Br dyy 118 0.293871 2 Br dzz
53 -0.185522 1 Br fxyy 55 0.185522 1 Br fxzz
Vector 90 Occ=0.000000D+00 E= 1.160958D+00
MO Center= 2.2D-08, -2.8D-10, -5.6D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.967348 1 Br px 83 -3.967347 2 Br px
60 -2.341770 1 Br fxxx 129 2.341770 2 Br fxxx
6 2.214854 1 Br s 75 2.214854 2 Br s
11 2.052394 1 Br px 80 -2.052394 2 Br px
44 -1.437487 1 Br dxx 113 -1.437487 2 Br dxx
Vector 91 Occ=0.000000D+00 E= 1.177696D+00
MO Center= -1.4D-08, 7.9D-10, -6.0D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 19.134855 1 Br px 89 19.134855 2 Br px
6 13.394713 1 Br s 75 -13.394714 2 Br s
44 8.636861 1 Br dxx 113 -8.636861 2 Br dxx
14 5.583192 1 Br px 83 5.583192 2 Br px
63 -5.542353 1 Br fxyy 65 -5.542353 1 Br fxzz
Vector 92 Occ=0.000000D+00 E= 1.243611D+00
MO Center= -5.1D-11, 1.2D-13, 6.3D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.021782 1 Br fxxy 130 -5.021782 2 Br fxxy
45 2.289217 1 Br dxy 114 2.289217 2 Br dxy
15 -2.076037 1 Br py 84 2.076037 2 Br py
39 1.252390 1 Br dxy 108 1.252390 2 Br dxy
12 -1.113375 1 Br py 81 1.113375 2 Br py
Vector 93 Occ=0.000000D+00 E= 1.243611D+00
MO Center= 6.2D-11, 6.6D-12, 7.4D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.021782 1 Br fxxz 131 -5.021782 2 Br fxxz
46 2.289217 1 Br dxz 115 2.289217 2 Br dxz
16 -2.076037 1 Br pz 85 2.076037 2 Br pz
40 1.252390 1 Br dxz 109 1.252390 2 Br dxz
13 -1.113375 1 Br pz 82 1.113375 2 Br pz
Vector 94 Occ=0.000000D+00 E= 1.486497D+00
MO Center= 5.7D-10, 1.7D-09, 1.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.488522 1 Br s 75 -7.488523 2 Br s
38 -7.050060 1 Br dxx 107 7.050060 2 Br dxx
60 -4.762207 1 Br fxxx 129 -4.762207 2 Br fxxx
5 -3.607998 1 Br s 74 3.607998 2 Br s
41 -3.518654 1 Br dyy 43 -3.518654 1 Br dzz
Vector 95 Occ=0.000000D+00 E= 1.571369D+00
MO Center= -1.7D-08, 2.1D-09, 1.9D-08, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.976154 1 Br s 75 43.976153 2 Br s
5 -13.237212 1 Br s 74 -13.237212 2 Br s
38 -12.883284 1 Br dxx 107 -12.883283 2 Br dxx
41 -12.762715 1 Br dyy 43 -12.762715 1 Br dzz
110 -12.762715 2 Br dyy 112 -12.762715 2 Br dzz
Vector 96 Occ=0.000000D+00 E= 1.933224D+00
MO Center= -1.7D-09, -6.4D-10, -3.4D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.921128 1 Br dyz 105 1.921128 2 Br dyz
42 -1.798789 1 Br dyz 111 -1.798789 2 Br dyz
48 0.655517 1 Br dyz 117 0.655517 2 Br dyz
30 -0.568602 1 Br dyz 99 -0.568602 2 Br dyz
54 0.125320 1 Br fxyz 123 -0.125320 2 Br fxyz
Vector 97 Occ=0.000000D+00 E= 1.933224D+00
MO Center= -1.7D-08, -7.6D-10, -9.0D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.960564 1 Br dyy 37 -0.960564 1 Br dzz
104 0.960564 2 Br dyy 106 -0.960564 2 Br dzz
41 -0.899394 1 Br dyy 43 0.899394 1 Br dzz
110 -0.899394 2 Br dyy 112 0.899394 2 Br dzz
47 0.327759 1 Br dyy 49 -0.327759 1 Br dzz
Vector 98 Occ=0.000000D+00 E= 1.961726D+00
MO Center= 1.2D-09, 3.5D-10, 5.5D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.257238 1 Br py 84 2.257238 2 Br py
61 -2.156048 1 Br fxxy 130 -2.156048 2 Br fxxy
39 1.359002 1 Br dxy 108 -1.359002 2 Br dxy
12 1.298788 1 Br py 81 1.298788 2 Br py
33 -1.269989 1 Br dxy 102 1.269989 2 Br dxy
Vector 99 Occ=0.000000D+00 E= 1.961726D+00
MO Center= 3.0D-09, 2.4D-12, 3.8D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.257238 1 Br pz 85 2.257238 2 Br pz
62 -2.156048 1 Br fxxz 131 -2.156048 2 Br fxxz
40 1.359002 1 Br dxz 109 -1.359002 2 Br dxz
13 1.298788 1 Br pz 82 1.298788 2 Br pz
34 -1.269989 1 Br dxz 103 1.269989 2 Br dxz
Vector 100 Occ=0.000000D+00 E= 1.980487D+00
MO Center= -3.3D-11, 8.0D-10, 2.3D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.869128 1 Br fyzz 127 1.869128 2 Br fyzz
57 -1.510120 1 Br fyyz 126 -1.510120 2 Br fyyz
68 -1.167971 1 Br fyzz 137 -1.167971 2 Br fyzz
67 0.943636 1 Br fyyz 136 0.943636 2 Br fyyz
56 -0.623034 1 Br fyyy 125 -0.623034 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 1.980487D+00
MO Center= 7.5D-11, -2.2D-10, 2.3D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.869128 1 Br fyyz 126 1.869128 2 Br fyyz
58 1.510120 1 Br fyzz 127 1.510120 2 Br fyzz
67 -1.167971 1 Br fyyz 136 -1.167971 2 Br fyyz
68 -0.943636 1 Br fyzz 137 -0.943636 2 Br fyzz
59 -0.623034 1 Br fzzz 128 -0.623034 2 Br fzzz
Vector 102 Occ=0.000000D+00 E= 1.987810D+00
MO Center= 2.9D-09, -1.1D-09, -2.7D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.979255 1 Br fxyz 123 -3.979255 2 Br fxyz
64 -2.510303 1 Br fxyz 133 2.510303 2 Br fxyz
42 0.127355 1 Br dyz 111 0.127355 2 Br dyz
36 -0.081779 1 Br dyz 105 -0.081779 2 Br dyz
48 0.027203 1 Br dyz 117 0.027203 2 Br dyz
Vector 103 Occ=0.000000D+00 E= 1.987810D+00
MO Center= 3.2D-09, -7.3D-10, -1.5D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.989627 1 Br fxyy 55 -1.989627 1 Br fxzz
122 -1.989627 2 Br fxyy 124 1.989627 2 Br fxzz
63 -1.255151 1 Br fxyy 65 1.255151 1 Br fxzz
132 1.255151 2 Br fxyy 134 -1.255151 2 Br fxzz
41 0.063680 1 Br dyy 43 -0.063680 1 Br dzz
Vector 104 Occ=0.000000D+00 E= 1.994677D+00
MO Center= 8.2D-10, 1.4D-10, -3.6D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.995591 1 Br dyz 111 1.995591 2 Br dyz
36 1.948754 1 Br dyz 105 -1.948754 2 Br dyz
48 0.854789 1 Br dyz 117 -0.854789 2 Br dyz
64 -0.739332 1 Br fxyz 133 -0.739332 2 Br fxyz
54 0.617191 1 Br fxyz 123 0.617191 2 Br fxyz
Vector 105 Occ=0.000000D+00 E= 1.994677D+00
MO Center= 1.6D-08, -7.1D-10, -5.9D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.997795 1 Br dyy 43 0.997795 1 Br dzz
110 0.997795 2 Br dyy 112 -0.997795 2 Br dzz
35 0.974377 1 Br dyy 37 -0.974377 1 Br dzz
104 -0.974377 2 Br dyy 106 0.974377 2 Br dzz
47 0.427394 1 Br dyy 49 -0.427394 1 Br dzz
Vector 106 Occ=0.000000D+00 E= 1.998857D+00
MO Center= 1.2D-09, 4.5D-09, -4.7D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.567747 1 Br pz 85 2.567747 2 Br pz
62 -1.988323 1 Br fxxz 131 -1.988323 2 Br fxxz
13 1.466674 1 Br pz 82 1.466674 2 Br pz
15 -1.247498 1 Br py 84 -1.247498 2 Br py
34 1.230963 1 Br dxz 103 -1.230963 2 Br dxz
Vector 107 Occ=0.000000D+00 E= 1.998857D+00
MO Center= 7.7D-10, -3.2D-09, 3.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.567747 1 Br py 84 2.567747 2 Br py
61 -1.988323 1 Br fxxy 130 -1.988323 2 Br fxxy
12 1.466674 1 Br py 81 1.466674 2 Br py
16 1.247498 1 Br pz 85 1.247498 2 Br pz
33 1.230963 1 Br dxy 102 -1.230963 2 Br dxy
Vector 108 Occ=0.000000D+00 E= 2.027194D+00
MO Center= 1.2D-11, -2.4D-11, 2.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.019431 1 Br fyzz 127 -2.019431 2 Br fyzz
57 1.436809 1 Br fyyz 126 -1.436809 2 Br fyyz
68 -1.429234 1 Br fyzz 137 1.429234 2 Br fyzz
67 -1.016889 1 Br fyyz 136 1.016889 2 Br fyyz
56 -0.673140 1 Br fyyy 125 0.673140 2 Br fyyy
Vector 109 Occ=0.000000D+00 E= 2.027194D+00
MO Center= -4.3D-11, 5.5D-10, 3.3D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.019431 1 Br fyyz 126 -2.019431 2 Br fyyz
58 -1.436809 1 Br fyzz 127 1.436809 2 Br fyzz
67 -1.429234 1 Br fyyz 136 1.429234 2 Br fyyz
68 1.016889 1 Br fyzz 137 -1.016889 2 Br fyzz
59 -0.673140 1 Br fzzz 128 0.673140 2 Br fzzz
Vector 110 Occ=0.000000D+00 E= 2.049107D+00
MO Center= -2.9D-09, 3.6D-10, 5.7D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.556102 1 Br s 75 7.556101 2 Br s
38 -2.724778 1 Br dxx 107 -2.724778 2 Br dxx
5 -2.525604 1 Br s 74 -2.525604 2 Br s
41 -2.394482 1 Br dyy 43 -2.394482 1 Br dzz
110 -2.394481 2 Br dyy 112 -2.394481 2 Br dzz
Vector 111 Occ=0.000000D+00 E= 2.078239D+00
MO Center= 1.7D-08, 7.8D-09, 2.7D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.581021 1 Br s 75 -43.581022 2 Br s
7 18.152963 1 Br s 76 -18.152963 2 Br s
38 -16.323253 1 Br dxx 107 16.323254 2 Br dxx
5 -14.942944 1 Br s 74 14.942944 2 Br s
41 -13.247907 1 Br dyy 43 -13.247907 1 Br dzz
Vector 112 Occ=0.000000D+00 E= 2.085368D+00
MO Center= -1.9D-09, -5.1D-11, 6.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.216824 1 Br fxyz 123 4.216824 2 Br fxyz
64 -3.707215 1 Br fxyz 133 -3.707215 2 Br fxyz
48 -0.492306 1 Br dyz 117 0.492306 2 Br dyz
36 -0.268962 1 Br dyz 105 0.268962 2 Br dyz
42 0.252684 1 Br dyz 111 -0.252684 2 Br dyz
Vector 113 Occ=0.000000D+00 E= 2.085368D+00
MO Center= -1.5D-09, 1.3D-11, 1.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.108411 1 Br fxyy 55 -2.108411 1 Br fxzz
122 2.108411 2 Br fxyy 124 -2.108411 2 Br fxzz
63 -1.853606 1 Br fxyy 65 1.853606 1 Br fxzz
132 -1.853606 2 Br fxyy 134 1.853606 2 Br fxzz
47 -0.246155 1 Br dyy 49 0.246154 1 Br dzz
Vector 114 Occ=0.000000D+00 E= 2.139089D+00
MO Center= -6.2D-09, -3.6D-10, -7.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.854520 1 Br pz 85 -4.854520 2 Br pz
40 2.970145 1 Br dxz 109 2.970145 2 Br dxz
13 2.777232 1 Br pz 82 -2.777231 2 Br pz
52 -2.187464 1 Br fxxz 121 2.187464 2 Br fxxz
34 -1.989208 1 Br dxz 103 -1.989208 2 Br dxz
Vector 115 Occ=0.000000D+00 E= 2.139089D+00
MO Center= -9.9D-10, -2.0D-09, -4.5D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.854520 1 Br py 84 -4.854520 2 Br py
39 2.970145 1 Br dxy 108 2.970145 2 Br dxy
12 2.777231 1 Br py 81 -2.777231 2 Br py
51 -2.187464 1 Br fxxy 120 2.187464 2 Br fxxy
33 -1.989208 1 Br dxy 102 -1.989208 2 Br dxy
Vector 116 Occ=0.000000D+00 E= 2.219788D+00
MO Center= -2.9D-08, -1.6D-09, -2.3D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.838567 1 Br fxxz 121 -2.838567 2 Br fxxz
16 -2.296310 1 Br pz 85 2.296308 2 Br pz
51 2.084483 1 Br fxxy 120 -2.084483 2 Br fxxy
15 -1.686280 1 Br py 84 1.686280 2 Br py
46 -1.572257 1 Br dxz 115 -1.572257 2 Br dxz
Vector 117 Occ=0.000000D+00 E= 2.219788D+00
MO Center= -1.6D-08, -1.2D-09, 7.2D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.838567 1 Br fxxy 120 -2.838567 2 Br fxxy
15 -2.296309 1 Br py 84 2.296309 2 Br py
52 -2.084484 1 Br fxxz 121 2.084483 2 Br fxxz
16 1.686280 1 Br pz 85 -1.686279 2 Br pz
45 -1.572257 1 Br dxy 114 -1.572257 2 Br dxy
Vector 118 Occ=0.000000D+00 E= 2.278529D+00
MO Center= -1.6D-07, 3.3D-09, -1.6D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.023860 1 Br pz 85 18.023857 2 Br pz
13 10.324333 1 Br pz 82 10.324332 2 Br pz
19 -6.006064 1 Br pz 88 -6.006063 2 Br pz
67 -5.798397 1 Br fyyz 69 -5.798396 1 Br fzzz
136 -5.798397 2 Br fyyz 138 -5.798395 2 Br fzzz
Vector 119 Occ=0.000000D+00 E= 2.278529D+00
MO Center= -1.8D-08, -8.0D-09, -1.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.023858 1 Br py 84 18.023858 2 Br py
12 10.324333 1 Br py 81 10.324332 2 Br py
18 -6.006063 1 Br py 87 -6.006063 2 Br py
66 -5.798395 1 Br fyyy 68 -5.798397 1 Br fyzz
135 -5.798395 2 Br fyyy 137 -5.798397 2 Br fyzz
Vector 120 Occ=0.000000D+00 E= 2.304462D+00
MO Center= -2.8D-08, 1.1D-10, -2.6D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.709973 1 Br px 83 -8.709972 2 Br px
11 5.039305 1 Br px 80 -5.039304 2 Br px
6 4.180317 1 Br s 75 4.180316 2 Br s
63 -3.869056 1 Br fxyy 65 -3.869056 1 Br fxzz
132 3.869055 2 Br fxyy 134 3.869055 2 Br fxzz
Vector 121 Occ=0.000000D+00 E= 2.331221D+00
MO Center= -3.5D-09, 2.9D-09, 6.0D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.350824 1 Br s 75 -24.350825 2 Br s
20 13.436510 1 Br px 89 13.436509 2 Br px
14 9.705335 1 Br px 83 9.705334 2 Br px
7 6.761581 1 Br s 76 -6.761581 2 Br s
11 5.545405 1 Br px 63 -5.544689 1 Br fxyy
Vector 122 Occ=0.000000D+00 E= 2.365105D+00
MO Center= 1.1D-08, -9.7D-10, -4.7D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.267301 1 Br px 83 -17.267301 2 Br px
11 9.867142 1 Br px 80 -9.867142 2 Br px
6 -8.605759 1 Br s 75 -8.605756 2 Br s
60 -5.945487 1 Br fxxx 129 5.945487 2 Br fxxx
17 -5.588655 1 Br px 86 5.588655 2 Br px
Vector 123 Occ=0.000000D+00 E= 2.390204D+00
MO Center= 2.1D-07, -3.5D-11, -1.7D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.519417 1 Br pz 85 -18.519420 2 Br pz
13 10.613970 1 Br pz 82 -10.613972 2 Br pz
62 -7.352896 1 Br fxxz 131 7.352897 2 Br fxxz
19 -6.270089 1 Br pz 88 6.270090 2 Br pz
67 -5.974729 1 Br fyyz 69 -5.974727 1 Br fzzz
Vector 124 Occ=0.000000D+00 E= 2.390204D+00
MO Center= 1.7D-08, -6.1D-09, 3.2D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.519418 1 Br py 84 -18.519418 2 Br py
12 10.613971 1 Br py 81 -10.613971 2 Br py
61 -7.352896 1 Br fxxy 130 7.352897 2 Br fxxy
18 -6.270089 1 Br py 87 6.270089 2 Br py
66 -5.974728 1 Br fyyy 68 -5.974730 1 Br fyzz
Vector 125 Occ=0.000000D+00 E= 2.738716D+00
MO Center= 8.6D-10, -2.3D-10, -7.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.152699 1 Br s 75 -20.152699 2 Br s
14 9.318639 1 Br px 83 9.318639 2 Br px
41 -5.871602 1 Br dyy 43 -5.871602 1 Br dzz
110 5.871602 2 Br dyy 112 5.871602 2 Br dzz
5 -5.552326 1 Br s 74 5.552326 2 Br s
Vector 126 Occ=0.000000D+00 E= 2.817624D+00
MO Center= 2.8D-08, -1.6D-09, -9.3D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 30.646252 1 Br s 75 -30.646253 2 Br s
14 -17.178013 1 Br px 83 -17.178013 2 Br px
5 -11.227534 1 Br s 74 11.227534 2 Br s
41 -10.342990 1 Br dyy 43 -10.342990 1 Br dzz
110 10.342990 2 Br dyy 112 10.342990 2 Br dzz
Vector 127 Occ=0.000000D+00 E= 4.381543D+00
MO Center= -5.7D-09, 3.6D-09, 1.7D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.040398 1 Br px 83 -11.040398 2 Br px
11 5.934817 1 Br px 80 -5.934817 2 Br px
5 5.539863 1 Br s 74 5.539863 2 Br s
6 -5.431845 1 Br s 75 -5.431845 2 Br s
3 -4.684788 1 Br s 72 -4.684788 2 Br s
Vector 128 Occ=0.000000D+00 E= 4.403081D+00
MO Center= -4.8D-07, 3.0D-09, -1.9D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.326824 1 Br pz 85 26.326812 2 Br pz
13 14.056168 1 Br pz 82 14.056162 2 Br pz
52 -9.682265 1 Br fxxz 121 -9.682261 2 Br fxxz
57 -9.529827 1 Br fyyz 59 -9.529827 1 Br fzzz
126 -9.529823 2 Br fyyz 128 -9.529823 2 Br fzzz
Vector 129 Occ=0.000000D+00 E= 4.403081D+00
MO Center= -6.3D-08, -7.2D-09, -1.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.326819 1 Br py 84 26.326818 2 Br py
12 14.056165 1 Br py 81 14.056164 2 Br py
51 -9.682263 1 Br fxxy 120 -9.682262 2 Br fxxy
56 -9.529825 1 Br fyyy 58 -9.529825 1 Br fyzz
125 -9.529825 2 Br fyyy 127 -9.529824 2 Br fyzz
Vector 130 Occ=0.000000D+00 E= 4.449884D+00
MO Center= -8.9D-08, 2.9D-11, -3.4D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.808023 1 Br px 83 -28.808021 2 Br px
11 15.486291 1 Br px 80 -15.486290 2 Br px
50 -10.194667 1 Br fxxx 53 -10.208490 1 Br fxyy
55 -10.208490 1 Br fxzz 119 10.194666 2 Br fxxx
122 10.208489 2 Br fxyy 124 10.208489 2 Br fxzz
Vector 131 Occ=0.000000D+00 E= 4.481345D+00
MO Center= 4.9D-07, 5.1D-11, -1.4D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.785943 1 Br pz 85 -28.785955 2 Br pz
13 15.424099 1 Br pz 82 -15.424105 2 Br pz
57 -10.357519 1 Br fyyz 59 -10.357519 1 Br fzzz
126 10.357523 2 Br fyyz 128 10.357523 2 Br fzzz
52 -10.186412 1 Br fxxz 121 10.186417 2 Br fxxz
Vector 132 Occ=0.000000D+00 E= 4.481345D+00
MO Center= 5.5D-08, 2.3D-10, 7.5D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 28.785948 1 Br py 84 -28.785950 2 Br py
12 15.424101 1 Br py 81 -15.424102 2 Br py
56 -10.357521 1 Br fyyy 58 -10.357521 1 Br fyzz
125 10.357522 2 Br fyyy 127 10.357521 2 Br fyzz
51 -10.186414 1 Br fxxy 120 10.186415 2 Br fxxy
Vector 133 Occ=0.000000D+00 E= 4.632218D+00
MO Center= 4.5D-08, -2.0D-09, 3.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.508646 1 Br px 83 23.508648 2 Br px
11 12.640290 1 Br px 80 12.640291 2 Br px
50 -8.069453 1 Br fxxx 53 -8.105389 1 Br fxyy
55 -8.105389 1 Br fxzz 119 -8.069454 2 Br fxxx
122 -8.105390 2 Br fxyy 124 -8.105390 2 Br fxzz
Vector 134 Occ=0.000000D+00 E= 4.980323D+00
MO Center= 4.9D-08, -1.4D-10, 5.0D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.777052 1 Br px 83 26.777053 2 Br px
6 -16.635070 1 Br s 75 16.635070 2 Br s
11 14.512202 1 Br px 80 14.512203 2 Br px
20 9.582573 1 Br px 89 9.582573 2 Br px
7 -9.460919 1 Br s 53 -9.475509 1 Br fxyy
Vector 135 Occ=0.000000D+00 E= 9.329092D+00
MO Center= 1.9D-08, 8.1D-10, 9.5D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.689318 1 Br s 73 32.689318 2 Br s
6 29.127297 1 Br s 75 29.127297 2 Br s
3 25.359298 1 Br s 72 25.359298 2 Br s
5 -14.557297 1 Br s 74 -14.557297 2 Br s
38 -12.966439 1 Br dxx 41 -12.939801 1 Br dyy
Vector 136 Occ=0.000000D+00 E= 1.008327D+01
MO Center= -1.8D-08, 1.3D-09, 1.8D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 35.056425 1 Br s 73 -35.056424 2 Br s
3 27.573881 1 Br s 72 -27.573881 2 Br s
6 23.249772 1 Br s 75 -23.249772 2 Br s
38 -14.196325 1 Br dxx 107 14.196325 2 Br dxx
5 -13.879674 1 Br s 74 13.879674 2 Br s
Vector 137 Occ=0.000000D+00 E= 7.827440D+01
MO Center= -3.2D-09, 1.2D-13, 1.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 18.800755 1 Br s 72 18.800755 2 Br s
26 -11.295223 1 Br dxx 29 -11.294496 1 Br dyy
31 -11.294496 1 Br dzz 95 -11.295223 2 Br dxx
98 -11.294496 2 Br dyy 100 -11.294496 2 Br dzz
2 10.827455 1 Br s 71 10.827455 2 Br s
Vector 138 Occ=0.000000D+00 E= 7.837218D+01
MO Center= 3.2D-09, -1.0D-13, 6.0D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 19.145203 1 Br s 72 -19.145203 2 Br s
26 -11.318837 1 Br dxx 29 -11.312767 1 Br dyy
31 -11.312767 1 Br dzz 95 11.318837 2 Br dxx
98 11.312767 2 Br dyy 100 11.312767 2 Br dzz
2 10.933415 1 Br s 71 -10.933415 2 Br s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 742.616998991203 0.000000000000
0.000000000000 0.000000000000 742.616998991203
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000
1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -24.088019 -174.661210 -174.661210 325.234400
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 -27.516029 -13.758015 -13.758015 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -27.516029 -13.758015 -13.758015 0.000000
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-Br2-92648.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 4217.7 date: Sun Feb 24 09:31:24 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4218.9
Time prior to 1st pass: 4218.9
Total DFT energy = -5147.803346316430
One electron energy = -7731.402257765268
Coulomb energy = 2480.793656373940
Exchange-Corr. energy = -182.011446717368
Nuclear repulsion energy = 284.816701792265
Numeric. integr. density = 70.000000131047
Total iterative time = 300.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.145506 0.000000 0.000000 0.001715 -0.000000 -0.000000
2 Br 2.155506 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 4906.3 date: Sun Feb 24 09:42:52 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4907.5
Time prior to 1st pass: 4907.5
Total DFT energy = -5147.803346496554
One electron energy = -7728.779235804546
Coulomb energy = 2479.485886274198
Exchange-Corr. energy = -182.008411681855
Nuclear repulsion energy = 283.498414715650
Numeric. integr. density = 70.000000120674
Total iterative time = 300.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.165506 0.000000 0.000000 -0.001675 0.000000 0.000000
2 Br 2.155506 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 5594.1 date: Sun Feb 24 09:54:20 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5595.3
Time prior to 1st pass: 5595.3
Total DFT energy = -5147.803355043815
One electron energy = -7730.086265116905
Coulomb energy = 2480.137566806311
Exchange-Corr. energy = -182.009921529758
Nuclear repulsion energy = 284.155264796537
Numeric. integr. density = 70.000000130254
Total iterative time = 301.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.155506 0.010000 0.000000 -0.000002 0.000003 0.000000
2 Br 2.155506 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 6284.1 date: Sun Feb 24 10:05:50 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6285.3
Time prior to 1st pass: 6285.3
Total DFT energy = -5147.803355043799
One electron energy = -7730.086265123887
Coulomb energy = 2480.137566813536
Exchange-Corr. energy = -182.009921529985
Nuclear repulsion energy = 284.155264796537
Numeric. integr. density = 70.000000129855
Total iterative time = 301.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.155506 -0.010000 0.000000 -0.000002 -0.000003 0.000000
2 Br 2.155506 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 6974.1 date: Sun Feb 24 10:17:20 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6975.3
Time prior to 1st pass: 6975.3
Total DFT energy = -5147.803355043803
One electron energy = -7730.086265122868
Coulomb energy = 2480.137566812514
Exchange-Corr. energy = -182.009921529986
Nuclear repulsion energy = 284.155264796537
Numeric. integr. density = 70.000000130267
Total iterative time = 301.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.155506 0.000000 0.010000 -0.000002 0.000000 0.000003
2 Br 2.155506 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 7664.1 date: Sun Feb 24 10:28:50 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7665.4
Time prior to 1st pass: 7665.4
Total DFT energy = -5147.803355043772
One electron energy = -7730.086265123774
Coulomb energy = 2480.137566813439
Exchange-Corr. energy = -182.009921529974
Nuclear repulsion energy = 284.155264796537
Numeric. integr. density = 70.000000129774
Total iterative time = 301.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.155506 0.000000 -0.010000 -0.000002 0.000000 -0.000003
2 Br 2.155506 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 8354.2 date: Sun Feb 24 10:40:20 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8355.4
Time prior to 1st pass: 8355.4
Total DFT energy = -5147.803346496576
One electron energy = -7728.779235809037
Coulomb energy = 2479.485886278904
Exchange-Corr. energy = -182.008411682093
Nuclear repulsion energy = 283.498414715650
Numeric. integr. density = 70.000000120674
Total iterative time = 300.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.155506 0.000000 0.000000 -0.001675 0.000000 0.000000
2 Br 2.165506 0.000000 0.000000 0.001675 -0.000000 -0.000000
atom: 2 xyz: 1(-) wall time: 9042.1 date: Sun Feb 24 10:51:48 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9043.4
Time prior to 1st pass: 9043.4
Total DFT energy = -5147.803346317774
One electron energy = -7731.402257765027
Coulomb energy = 2480.793656373718
Exchange-Corr. energy = -182.011446718730
Nuclear repulsion energy = 284.816701792265
Numeric. integr. density = 70.000000134424
Total iterative time = 300.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.155506 0.000000 0.000000 0.001715 0.000000 -0.000000
2 Br 2.145506 0.000000 0.000000 -0.001715 -0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 9730.5 date: Sun Feb 24 11:03:16 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9731.7
Time prior to 1st pass: 9731.7
Total DFT energy = -5147.803355043802
One electron energy = -7730.086265123995
Coulomb energy = 2480.137566813640
Exchange-Corr. energy = -182.009921529984
Nuclear repulsion energy = 284.155264796537
Numeric. integr. density = 70.000000129750
Total iterative time = 301.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.155506 0.000000 0.000000 -0.000002 -0.000003 0.000000
2 Br 2.155506 0.010000 0.000000 0.000002 0.000003 -0.000000
atom: 2 xyz: 2(-) wall time: 10420.5 date: Sun Feb 24 11:14:46 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 10421.8
Time prior to 1st pass: 10421.8
Total DFT energy = -5147.803355043853
One electron energy = -7730.086265122742
Coulomb energy = 2480.137566812326
Exchange-Corr. energy = -182.009921529975
Nuclear repulsion energy = 284.155264796537
Numeric. integr. density = 70.000000130254
Total iterative time = 301.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.155506 0.000000 0.000000 -0.000002 0.000003 0.000000
2 Br 2.155506 -0.010000 0.000000 0.000002 -0.000003 -0.000000
atom: 2 xyz: 3(+) wall time: 11110.7 date: Sun Feb 24 11:26:16 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 11111.9
Time prior to 1st pass: 11112.0
Total DFT energy = -5147.803355043757
One electron energy = -7730.086265123770
Coulomb energy = 2480.137566813450
Exchange-Corr. energy = -182.009921529974
Nuclear repulsion energy = 284.155264796537
Numeric. integr. density = 70.000000129774
Total iterative time = 301.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.155506 0.000000 0.000000 -0.000002 0.000000 -0.000003
2 Br 2.155506 0.000000 0.010000 0.000002 -0.000000 0.000003
atom: 2 xyz: 3(-) wall time: 11801.0 date: Sun Feb 24 11:37:47 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 11802.2
Time prior to 1st pass: 11802.2
Total DFT energy = -5147.803355043854
One electron energy = -7730.086265122931
Coulomb energy = 2480.137566812528
Exchange-Corr. energy = -182.009921529988
Nuclear repulsion energy = 284.155264796537
Numeric. integr. density = 70.000000130267
Total iterative time = 301.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Br -2.155506 0.000000 0.000000 -0.000002 0.000000 0.000003
2 Br 2.155506 0.000000 -0.010000 0.000002 -0.000000 -0.000003
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6
1 0.1695 -0.0000 -0.0000 -0.1695 0.0000 0.0000
2 -0.0000 0.0003 -0.0000 0.0000 -0.0003 0.0000
3 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0003
4 -0.1695 0.0000 0.0000 0.1695 -0.0000 -0.0000
5 0.0000 -0.0003 0.0000 -0.0000 0.0003 -0.0000
6 0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0003
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.0000 [ -0.0000]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-Br2-92648.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-Br2-92648.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-Br2-92648.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
Br 1 -2.1555059D+00 0.0000000D+00 0.0000000D+00 7.9916500D+01
Br 2 2.1555059D+00 0.0000000D+00 0.0000000D+00 7.9916500D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 2.12119D+00
2 -6.29658D-06 3.29745D-03
3 -6.29962D-06 -7.80015D-10 3.29746D-03
4 -2.12119D+00 5.20492D-10 3.88444D-10 2.12119D+00
5 1.25500D-05 -3.29746D-03 1.95739D-10 -6.27644D-06 3.29746D-03
6 1.25503D-05 1.41092D-09 -3.29746D-03 -6.27592D-06 -8.03328D-10 3.29746D-03
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.01 -0.01 0.03 13.20 13.20 334.82
1 0.03009 0.00568 -0.07293 0.00002 0.00010 -0.07910
2 0.05764 -0.05043 0.01977 -0.06491 -0.04520 0.00000
3 0.04510 0.06068 0.02325 0.04520 -0.06491 0.00000
4 0.03009 0.00568 -0.07293 0.00002 0.00011 0.07910
5 0.05758 -0.05044 0.01991 0.06491 0.04520 -0.00000
6 0.04505 0.06067 0.02339 -0.04520 0.06491 -0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.015 || -0.000 -0.000 -0.000
2 -0.006 || -0.000 -0.000 -0.000
3 0.032 || 0.000 0.000 0.000
4 13.201 || 0.000 -0.000 0.000
5 13.201 || 0.000 -0.000 0.000
6 334.818 || 0.000 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.015 || 0.000000 0.000 0.000 4.388
2 -0.006 || 0.000000 0.000 0.000 0.048
3 0.032 || 0.000000 0.000 0.000 20.673
4 13.201 || 0.000000 0.000 0.000 0.036
5 13.201 || 0.000000 0.000 0.000 1.259
6 334.818 || 0.000000 0.000 0.000 33.595
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:7.7037D-34
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 2.12119D+00
2 -2.64974D-21 0.00000D+00
3 -1.32487D-21 0.00000D+00 0.00000D+00
4 -2.12119D+00 1.79089D-21 1.82914D-21 2.12119D+00
5 1.32487D-21 0.00000D+00 0.00000D+00 -1.32487D-21 0.00000D+00
6 0.00000D+00 0.00000D+00 0.00000D+00 -1.32487D-21 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 742.616998991203 0.000000000000
0.000000000000 0.000000000000 742.616998991203
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.081065 cm-1 ( 0.116632 K)
C= 0.081065 cm-1 ( 0.116632 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 0.478 kcal/mol ( 0.000762 au)
Thermal correction to Energy = 2.196 kcal/mol ( 0.003500 au)
Thermal correction to Enthalpy = 2.789 kcal/mol ( 0.004444 au)
Total Entropy = 59.905 cal/mol-K
- Translational = 41.097 cal/mol-K (mol. weight = 159.8330)
- Rotational = 17.572 cal/mol-K (symmetry # = 1)
- Vibrational = 1.236 cal/mol-K
Cv (constant volume heat capacity) = 6.571 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 1.605 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 0.00 0.00 0.00 0.00 334.82
1 0.07910 0.00000 0.00000 0.00000 0.00000 -0.07910
2 0.00000 0.11186 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.11186 0.00000 0.00000 0.00000
4 0.07910 0.00000 0.00000 0.00000 0.00000 0.07910
5 0.00000 0.00000 0.00000 0.11186 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.00000 0.11186 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.000 -0.000 -0.000
2 0.000 || -0.000 0.000 -0.000
3 0.000 || -0.000 0.000 -0.000
4 0.000 || 0.000 -0.000 0.000
5 0.000 || 0.000 -0.000 0.000
6 334.818 || 0.000 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000000 0.000 0.000 25.017
2 0.000 || 0.000000 0.000 0.000 0.363
3 0.000 || 0.000000 0.000 0.000 0.338
4 0.000 || 0.000000 0.000 0.000 0.348
5 0.000 || 0.000000 0.000 0.000 0.339
6 334.818 || 0.000000 0.000 0.000 33.595
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 8459.8s wall: 8475.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 35.000 2.160
2 35.000 2.160
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.15550591 0.00000000 0.00000000 2.160
2 2.15550591 0.00000000 0.00000000 2.160
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 104, 0 ) 0
2 ( 104, 0 ) 0
number of -cosmo- surface points = 208
molecular surface = 89.223 angstrom**2
molecular volume = 64.241 angstrom**3
G(cav/disp) = 1.306 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 12492.7
Time prior to 1st pass: 12492.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252384
Stack Space remaining (MW): 62.26 62258412
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -5147.8033550468 -5.43D+03 1.25D-09 2.01D-16 12593.3
d= 0,ls=0.0,diis 2 -5147.8033550469 -1.12D-10 9.09D-10 5.27D-16 12693.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251520
Stack Space remaining (MW): 62.26 62258412
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -5147.8049781138 -1.62D-03 3.66D-04 4.75D-04 12799.0
d= 0,ls=0.0,diis 2 -5147.8050929600 -1.15D-04 8.44D-05 1.77D-04 12903.5
d= 0,ls=0.0,diis 3 -5147.8051140350 -2.11D-05 2.55D-05 1.33D-05 13008.0
d= 0,ls=0.0,diis 4 -5147.8051160092 -1.97D-06 4.95D-06 6.47D-07 13112.5
d= 0,ls=0.0,diis 5 -5147.8051160560 -4.68D-08 1.17D-06 5.70D-08 13217.0
Total DFT energy = -5147.805116055977
One electron energy = -7730.247101058871
Coulomb energy = 2480.176807053069
Exchange-Corr. energy = -182.009715108756
Nuclear repulsion energy = 284.156029277545
COSMO energy = 0.118863781035
Numeric. integr. density = 70.000000133081
Total iterative time = 724.3s
COSMO solvation results
-----------------------
gas phase energy = -5147.803355046872
sol phase energy = -5147.805116055977
(electrostatic) solvation energy = 0.001761009105 ( 1.11 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.833311D+02
MO Center= -8.5D-04, 5.4D-17, 1.4D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.707739 1 Br s 70 -0.707213 2 Br s
Vector 2 Occ=2.000000D+00 E=-4.833311D+02
MO Center= 8.5D-04, 5.4D-17, 1.6D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.707203 1 Br s 70 0.707729 2 Br s
Vector 3 Occ=2.000000D+00 E=-6.271531D+01
MO Center= -1.8D-05, -1.7D-14, -2.7D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.691367 1 Br s 71 -0.691355 2 Br s
6 -0.031264 1 Br s 75 0.031264 2 Br s
3 -0.030215 1 Br s 72 0.030215 2 Br s
Vector 4 Occ=2.000000D+00 E=-6.271530D+01
MO Center= 1.8D-05, -1.7D-14, -2.7D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.690705 1 Br s 71 0.690716 2 Br s
3 -0.032249 1 Br s 72 -0.032250 2 Br s
Vector 5 Occ=2.000000D+00 E=-5.649131D+01
MO Center= -7.6D-05, 1.4D-15, 9.5D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707363 1 Br px 77 0.707316 2 Br px
Vector 6 Occ=2.000000D+00 E=-5.649131D+01
MO Center= 7.6D-05, 6.2D-16, 9.7D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707203 1 Br px 77 -0.707250 2 Br px
Vector 7 Occ=2.000000D+00 E=-5.648619D+01
MO Center= -4.4D-04, -2.2D-15, 1.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.704930 1 Br pz 79 -0.704660 2 Br pz
9 -0.058194 1 Br py 78 0.058172 2 Br py
Vector 8 Occ=2.000000D+00 E=-5.648619D+01
MO Center= -4.3D-04, 1.1D-14, -1.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.704927 1 Br py 78 -0.704662 2 Br py
10 0.058194 1 Br pz 79 -0.058172 2 Br pz
Vector 9 Occ=2.000000D+00 E=-5.648619D+01
MO Center= 4.4D-04, -1.8D-15, 1.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.706333 1 Br pz 79 0.706603 2 Br pz
9 -0.031229 1 Br py 78 -0.031240 2 Br py
Vector 10 Occ=2.000000D+00 E=-5.648619D+01
MO Center= 4.3D-04, 1.2D-14, -6.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.706335 1 Br py 78 0.706600 2 Br py
10 0.031229 1 Br pz 79 0.031241 2 Br pz
Vector 11 Occ=2.000000D+00 E=-8.826559D+00
MO Center= -2.1D-07, -1.6D-12, -1.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.666914 1 Br s 72 0.666914 2 Br s
5 0.042996 1 Br s 74 0.042996 2 Br s
Vector 12 Occ=2.000000D+00 E=-8.826535D+00
MO Center= 2.1D-07, -1.6D-12, -1.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.669028 1 Br s 72 -0.669028 2 Br s
5 0.045723 1 Br s 74 -0.045723 2 Br s
Vector 13 Occ=2.000000D+00 E=-6.640175D+00
MO Center= -9.3D-08, -4.2D-13, -3.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.705810 1 Br px 80 -0.705810 2 Br px
14 0.034151 1 Br px 83 -0.034151 2 Br px
17 0.028995 1 Br px 86 -0.028995 2 Br px
Vector 14 Occ=2.000000D+00 E=-6.640065D+00
MO Center= 9.3D-08, -4.2D-13, -3.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.711414 1 Br px 80 0.711414 2 Br px
14 0.044094 1 Br px 83 0.044094 2 Br px
17 0.025405 1 Br px 86 0.025405 2 Br px
Vector 15 Occ=2.000000D+00 E=-6.623550D+00
MO Center= -1.2D-06, 8.7D-13, -1.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.695795 1 Br py 81 0.695794 2 Br py
13 0.095025 1 Br pz 82 0.095025 2 Br pz
18 0.029168 1 Br py 87 0.029168 2 Br py
15 0.026090 1 Br py 84 0.026090 2 Br py
Vector 16 Occ=2.000000D+00 E=-6.623550D+00
MO Center= -7.9D-09, -5.8D-13, 4.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.695795 1 Br pz 82 0.695795 2 Br pz
12 -0.095025 1 Br py 81 -0.095025 2 Br py
19 0.029168 1 Br pz 88 0.029168 2 Br pz
16 0.026090 1 Br pz 85 0.026090 2 Br pz
Vector 17 Occ=2.000000D+00 E=-6.623542D+00
MO Center= 1.2D-06, 8.7D-13, -1.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.698151 1 Br py 81 -0.698151 2 Br py
13 0.095065 1 Br pz 82 -0.095065 2 Br pz
15 0.030284 1 Br py 84 -0.030284 2 Br py
18 0.027891 1 Br py 87 -0.027891 2 Br py
Vector 18 Occ=2.000000D+00 E=-6.623542D+00
MO Center= 7.8D-09, -5.8D-13, 4.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.698151 1 Br pz 82 -0.698151 2 Br pz
12 -0.095064 1 Br py 81 0.095065 2 Br py
16 0.030284 1 Br pz 85 -0.030284 2 Br pz
19 0.027891 1 Br pz 88 -0.027891 2 Br pz
Vector 19 Occ=2.000000D+00 E=-2.726510D+00
MO Center= -6.6D-09, 1.0D-13, 1.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.683316 1 Br dxx 95 0.683316 2 Br dxx
29 -0.341767 1 Br dyy 31 -0.341767 1 Br dzz
98 -0.341767 2 Br dyy 100 -0.341767 2 Br dzz
32 0.057641 1 Br dxx 101 0.057641 2 Br dxx
35 -0.030585 1 Br dyy 37 -0.030585 1 Br dzz
Vector 20 Occ=2.000000D+00 E=-2.724399D+00
MO Center= 6.6D-09, 2.3D-13, 1.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.684374 1 Br dxx 95 -0.684374 2 Br dxx
29 -0.342251 1 Br dyy 31 -0.342251 1 Br dzz
98 0.342251 2 Br dyy 100 0.342251 2 Br dzz
32 0.056427 1 Br dxx 101 -0.056427 2 Br dxx
35 -0.030902 1 Br dyy 37 -0.030902 1 Br dzz
Vector 21 Occ=2.000000D+00 E=-2.721098D+00
MO Center= -2.1D-08, 4.0D-13, 6.2D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.168948 1 Br dxy 96 -1.168948 2 Br dxy
28 0.192615 1 Br dxz 97 -0.192615 2 Br dxz
33 0.098791 1 Br dxy 102 -0.098791 2 Br dxy
Vector 22 Occ=2.000000D+00 E=-2.721098D+00
MO Center= -1.3D-08, -9.3D-14, 2.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.168948 1 Br dxz 97 -1.168948 2 Br dxz
27 -0.192615 1 Br dxy 96 0.192615 2 Br dxy
34 0.098791 1 Br dxz 103 -0.098791 2 Br dxz
Vector 23 Occ=2.000000D+00 E=-2.720483D+00
MO Center= 2.1D-08, 3.2D-13, 5.0D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.167804 1 Br dxy 96 1.167804 2 Br dxy
28 0.202713 1 Br dxz 97 0.202713 2 Br dxz
33 0.098674 1 Br dxy 102 0.098674 2 Br dxy
Vector 24 Occ=2.000000D+00 E=-2.720483D+00
MO Center= 1.3D-08, -7.1D-14, 1.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.167804 1 Br dxz 97 1.167804 2 Br dxz
27 -0.202713 1 Br dxy 96 -0.202713 2 Br dxy
34 0.098674 1 Br dxz 103 0.098674 2 Br dxz
Vector 25 Occ=2.000000D+00 E=-2.707388D+00
MO Center= -1.6D-07, 2.8D-13, 2.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185552 1 Br dyz 99 1.185552 2 Br dyz
36 0.098442 1 Br dyz 105 0.098442 2 Br dyz
Vector 26 Occ=2.000000D+00 E=-2.707388D+00
MO Center= -1.7D-07, 3.0D-13, 2.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592776 1 Br dyy 31 -0.592776 1 Br dzz
98 0.592776 2 Br dyy 100 -0.592776 2 Br dzz
35 0.049221 1 Br dyy 37 -0.049221 1 Br dzz
104 0.049221 2 Br dyy 106 -0.049221 2 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.707340D+00
MO Center= 1.6D-07, 2.8D-13, 2.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185592 1 Br dyz 99 -1.185592 2 Br dyz
36 0.098518 1 Br dyz 105 -0.098518 2 Br dyz
Vector 28 Occ=2.000000D+00 E=-2.707340D+00
MO Center= 1.7D-07, 3.2D-13, 2.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592796 1 Br dyy 31 -0.592796 1 Br dzz
98 -0.592796 2 Br dyy 100 0.592796 2 Br dzz
35 0.049259 1 Br dyy 37 -0.049259 1 Br dzz
104 -0.049259 2 Br dyy 106 0.049259 2 Br dzz
Vector 29 Occ=2.000000D+00 E=-8.809172D-01
MO Center= -1.5D-10, -7.9D-13, -1.3D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.429477 1 Br s 73 0.429477 2 Br s
6 0.260175 1 Br s 75 0.260175 2 Br s
5 0.160350 1 Br s 74 0.160350 2 Br s
14 0.061172 1 Br px 83 -0.061172 2 Br px
17 0.040703 1 Br px 86 -0.040703 2 Br px
Vector 30 Occ=2.000000D+00 E=-7.547227D-01
MO Center= 1.1D-10, 6.3D-12, -9.2D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.462930 1 Br s 73 -0.462930 2 Br s
6 0.336285 1 Br s 75 -0.336285 2 Br s
5 0.182854 1 Br s 74 -0.182854 2 Br s
7 0.086944 1 Br s 76 -0.086944 2 Br s
14 -0.034119 1 Br px 83 -0.034119 2 Br px
Vector 31 Occ=2.000000D+00 E=-4.428241D-01
MO Center= 1.6D-11, 3.5D-11, -6.5D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.296652 1 Br px 83 -0.296652 2 Br px
17 0.231770 1 Br px 86 -0.231770 2 Br px
4 -0.116830 1 Br s 73 -0.116830 2 Br s
20 0.107441 1 Br px 89 -0.107441 2 Br px
6 -0.084081 1 Br s 75 -0.084081 2 Br s
Vector 32 Occ=2.000000D+00 E=-3.843789D-01
MO Center= -6.9D-12, 8.1D-13, -1.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.314284 1 Br pz 85 0.314284 2 Br pz
19 0.225814 1 Br pz 88 0.225814 2 Br pz
22 0.150712 1 Br pz 91 0.150712 2 Br pz
40 0.052657 1 Br dxz 109 -0.052657 2 Br dxz
13 -0.051554 1 Br pz 82 -0.051554 2 Br pz
Vector 33 Occ=2.000000D+00 E=-3.843789D-01
MO Center= -6.0D-10, 2.2D-10, -2.1D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.314284 1 Br py 84 0.314284 2 Br py
18 0.225814 1 Br py 87 0.225814 2 Br py
21 0.150712 1 Br py 90 0.150712 2 Br py
39 0.052657 1 Br dxy 108 -0.052657 2 Br dxy
12 -0.051554 1 Br py 81 -0.051554 2 Br py
Vector 34 Occ=2.000000D+00 E=-3.001764D-01
MO Center= 8.1D-11, 1.5D-11, -1.7D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333533 1 Br pz 85 -0.333533 2 Br pz
19 0.258276 1 Br pz 88 -0.258276 2 Br pz
22 0.209818 1 Br pz 91 -0.209818 2 Br pz
13 -0.062110 1 Br pz 82 0.062110 2 Br pz
67 0.041576 1 Br fyyz 69 0.041624 1 Br fzzz
Vector 35 Occ=2.000000D+00 E=-3.001764D-01
MO Center= 5.5D-10, 2.2D-10, -2.0D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333533 1 Br py 84 -0.333533 2 Br py
18 0.258276 1 Br py 87 -0.258276 2 Br py
21 0.209818 1 Br py 90 -0.209818 2 Br py
12 -0.062110 1 Br py 81 0.062110 2 Br py
66 0.041624 1 Br fyyy 68 0.041576 1 Br fyzz
Vector 36 Occ=0.000000D+00 E=-1.283081D-01
MO Center= 1.9D-10, 2.3D-11, -1.3D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.372224 1 Br px 83 0.372224 2 Br px
20 0.346117 1 Br px 89 0.346117 2 Br px
17 0.255104 1 Br px 86 0.255104 2 Br px
6 0.251558 1 Br s 75 -0.251558 2 Br s
7 0.160248 1 Br s 76 -0.160248 2 Br s
Vector 37 Occ=0.000000D+00 E= 9.836539D-03
MO Center= 2.0D-08, 1.1D-08, -7.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.848099 1 Br s 76 1.848100 2 Br s
6 0.605243 1 Br s 75 0.605243 2 Br s
44 -0.538044 1 Br dxx 113 -0.538044 2 Br dxx
5 -0.480317 1 Br s 74 -0.480317 2 Br s
47 -0.471147 1 Br dyy 49 -0.471147 1 Br dzz
Vector 38 Occ=0.000000D+00 E= 4.003405D-02
MO Center= 7.6D-09, 8.2D-09, -3.4D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.439488 1 Br s 76 -2.439488 2 Br s
23 1.695729 1 Br px 92 1.695729 2 Br px
44 0.469795 1 Br dxx 113 -0.469795 2 Br dxx
20 0.411825 1 Br px 89 0.411825 2 Br px
14 -0.357846 1 Br px 83 -0.357846 2 Br px
Vector 39 Occ=0.000000D+00 E= 4.685589D-02
MO Center= -1.6D-08, -3.4D-09, -4.7D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.760535 1 Br py 93 0.760535 2 Br py
15 -0.646729 1 Br py 84 -0.646729 2 Br py
21 -0.594805 1 Br py 90 -0.594805 2 Br py
12 -0.299203 1 Br py 81 -0.299203 2 Br py
66 0.293043 1 Br fyyy 68 0.293024 1 Br fyzz
Vector 40 Occ=0.000000D+00 E= 4.685589D-02
MO Center= 1.5D-07, -1.0D-08, 5.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.760535 1 Br pz 94 0.760535 2 Br pz
16 -0.646729 1 Br pz 85 -0.646730 2 Br pz
22 -0.594805 1 Br pz 91 -0.594806 2 Br pz
13 -0.299203 1 Br pz 82 -0.299203 2 Br pz
67 0.293024 1 Br fyyz 69 0.293043 1 Br fzzz
Vector 41 Occ=0.000000D+00 E= 6.199522D-02
MO Center= -2.3D-08, -2.7D-09, 5.8D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.232387 1 Br px 92 -1.232387 2 Br px
14 -0.538371 1 Br px 83 0.538371 2 Br px
20 -0.510890 1 Br px 89 0.510890 2 Br px
7 -0.304525 1 Br s 76 -0.304525 2 Br s
63 0.271995 1 Br fxyy 65 0.271995 1 Br fxzz
Vector 42 Occ=0.000000D+00 E= 7.610777D-02
MO Center= 2.2D-08, -7.1D-09, -1.4D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.735535 1 Br py 93 -1.735535 2 Br py
21 -0.740385 1 Br py 90 0.740385 2 Br py
15 -0.669684 1 Br py 84 0.669684 2 Br py
61 0.328823 1 Br fxxy 130 -0.328823 2 Br fxxy
66 0.313292 1 Br fyyy 68 0.313214 1 Br fyzz
Vector 43 Occ=0.000000D+00 E= 7.610777D-02
MO Center= -1.5D-07, -4.7D-11, 8.5D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.735535 1 Br pz 94 -1.735535 2 Br pz
22 -0.740385 1 Br pz 91 0.740385 2 Br pz
16 -0.669684 1 Br pz 85 0.669684 2 Br pz
62 0.328823 1 Br fxxz 131 -0.328823 2 Br fxxz
67 0.313214 1 Br fyyz 69 0.313292 1 Br fzzz
Vector 44 Occ=0.000000D+00 E= 1.260333D-01
MO Center= -1.4D-08, -5.6D-09, 3.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.967533 1 Br s 76 -11.967534 2 Br s
23 3.369194 1 Br px 92 3.369194 2 Br px
6 -1.394351 1 Br s 75 1.394351 2 Br s
44 -1.346318 1 Br dxx 113 1.346318 2 Br dxx
47 -1.147827 1 Br dyy 49 -1.147827 1 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.293316D-01
MO Center= -8.9D-10, -4.8D-10, 3.6D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968918 1 Br dyz 117 0.968918 2 Br dyz
36 0.149337 1 Br dyz 105 0.149337 2 Br dyz
30 -0.127306 1 Br dyz 99 -0.127306 2 Br dyz
42 0.049377 1 Br dyz 111 0.049377 2 Br dyz
64 0.035937 1 Br fxyz 133 -0.035937 2 Br fxyz
Vector 46 Occ=0.000000D+00 E= 1.294777D-01
MO Center= -5.7D-09, -4.4D-09, 1.1D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.484457 1 Br dyy 49 -0.484457 1 Br dzz
116 0.484457 2 Br dyy 118 -0.484457 2 Br dzz
35 0.074682 1 Br dyy 37 -0.074682 1 Br dzz
104 0.074682 2 Br dyy 106 -0.074682 2 Br dzz
29 -0.063667 1 Br dyy 31 0.063667 1 Br dzz
Vector 47 Occ=0.000000D+00 E= 1.540912D-01
MO Center= 9.0D-10, -7.7D-10, 1.2D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.793856 1 Br dxy 114 -0.793856 2 Br dxy
46 0.442227 1 Br dxz 115 -0.442227 2 Br dxz
21 -0.286272 1 Br py 90 -0.286272 2 Br py
39 0.163393 1 Br dxy 108 -0.163393 2 Br dxy
22 -0.159471 1 Br pz 91 -0.159471 2 Br pz
Vector 48 Occ=0.000000D+00 E= 1.540912D-01
MO Center= 3.1D-09, -8.5D-10, 1.3D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.793856 1 Br dxz 115 -0.793856 2 Br dxz
45 -0.442227 1 Br dxy 114 0.442227 2 Br dxy
22 -0.286272 1 Br pz 91 -0.286272 2 Br pz
40 0.163393 1 Br dxz 109 -0.163393 2 Br dxz
21 0.159471 1 Br py 90 0.159471 2 Br py
Vector 49 Occ=0.000000D+00 E= 2.162405D-01
MO Center= -5.3D-10, 1.7D-08, -2.6D-08, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.963635 1 Br s 75 2.963635 2 Br s
7 2.851799 1 Br s 76 2.851799 2 Br s
47 -1.706997 1 Br dyy 49 -1.706997 1 Br dzz
116 -1.706997 2 Br dyy 118 -1.706997 2 Br dzz
5 -1.138241 1 Br s 74 -1.138241 2 Br s
Vector 50 Occ=0.000000D+00 E= 2.202370D-01
MO Center= 5.4D-09, -1.6D-09, 1.1D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.737440 1 Br dyy 49 -0.737441 1 Br dzz
116 -0.737441 2 Br dyy 118 0.737441 2 Br dzz
35 0.085195 1 Br dyy 37 -0.085195 1 Br dzz
104 -0.085195 2 Br dyy 106 0.085195 2 Br dzz
29 -0.066830 1 Br dyy 31 0.066830 1 Br dzz
Vector 51 Occ=0.000000D+00 E= 2.203889D-01
MO Center= 8.0D-10, -1.1D-09, 3.1D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.474506 1 Br dyz 117 -1.474506 2 Br dyz
36 0.170397 1 Br dyz 105 -0.170397 2 Br dyz
30 -0.133715 1 Br dyz 99 0.133715 2 Br dyz
54 -0.032712 1 Br fxyz 123 -0.032712 2 Br fxyz
Vector 52 Occ=0.000000D+00 E= 2.437821D-01
MO Center= 3.5D-08, 9.5D-09, -9.2D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.412369 1 Br s 75 3.412369 2 Br s
7 2.142506 1 Br s 76 2.142506 2 Br s
44 -1.717253 1 Br dxx 113 -1.717253 2 Br dxx
20 1.433125 1 Br px 89 -1.433125 2 Br px
14 1.247128 1 Br px 83 -1.247128 2 Br px
Vector 53 Occ=0.000000D+00 E= 2.766359D-01
MO Center= -2.3D-08, 7.2D-09, -1.9D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.037287 1 Br dxx 113 -4.037287 2 Br dxx
20 3.699887 1 Br px 89 3.699887 2 Br px
6 2.201236 1 Br s 75 -2.201236 2 Br s
23 1.132330 1 Br px 92 1.132330 2 Br px
60 1.086026 1 Br fxxx 129 1.086026 2 Br fxxx
Vector 54 Occ=0.000000D+00 E= 2.933086D-01
MO Center= 4.3D-07, -1.9D-08, 1.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.631665 1 Br py 90 2.631665 2 Br py
15 2.333295 1 Br py 84 2.333296 2 Br py
61 -1.590053 1 Br fxxy 130 -1.590053 2 Br fxxy
66 -1.556220 1 Br fyyy 68 -1.555904 1 Br fyzz
135 -1.556220 2 Br fyyy 137 -1.555905 2 Br fyzz
Vector 55 Occ=0.000000D+00 E= 2.933086D-01
MO Center= 1.5D-06, 6.0D-09, 4.2D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.631664 1 Br pz 91 2.631666 2 Br pz
16 2.333294 1 Br pz 85 2.333296 2 Br pz
62 -1.590052 1 Br fxxz 131 -1.590054 2 Br fxxz
67 -1.555904 1 Br fyyz 69 -1.556219 1 Br fzzz
136 -1.555905 2 Br fyyz 138 -1.556220 2 Br fzzz
Vector 56 Occ=0.000000D+00 E= 2.943959D-01
MO Center= -4.2D-07, -2.3D-09, -1.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.790245 1 Br dxy 114 1.790245 2 Br dxy
15 -1.502583 1 Br py 84 1.502582 2 Br py
21 -1.453882 1 Br py 90 1.453882 2 Br py
24 1.445933 1 Br py 93 -1.445933 2 Br py
61 1.147512 1 Br fxxy 130 -1.147511 2 Br fxxy
Vector 57 Occ=0.000000D+00 E= 2.943959D-01
MO Center= -1.5D-06, 4.2D-10, -7.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.790245 1 Br dxz 115 1.790245 2 Br dxz
16 -1.502583 1 Br pz 85 1.502581 2 Br pz
22 -1.453883 1 Br pz 91 1.453880 2 Br pz
25 1.445933 1 Br pz 94 -1.445933 2 Br pz
62 1.147512 1 Br fxxz 131 -1.147510 2 Br fxxz
Vector 58 Occ=0.000000D+00 E= 3.446472D-01
MO Center= -4.8D-09, 1.2D-08, 8.9D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.068878 1 Br s 76 -15.068878 2 Br s
23 3.077482 1 Br px 92 3.077482 2 Br px
47 -2.901231 1 Br dyy 49 -2.901231 1 Br dzz
116 2.901231 2 Br dyy 118 2.901231 2 Br dzz
44 -2.379574 1 Br dxx 113 2.379574 2 Br dxx
Vector 59 Occ=0.000000D+00 E= 3.797308D-01
MO Center= 6.5D-09, 1.5D-09, 1.4D-08, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.951976 1 Br pz 91 -3.951976 2 Br pz
46 2.815464 1 Br dxz 115 2.815464 2 Br dxz
16 1.923854 1 Br pz 85 -1.923854 2 Br pz
67 -1.505879 1 Br fyyz 69 -1.505619 1 Br fzzz
136 1.505879 2 Br fyyz 138 1.505619 2 Br fzzz
Vector 60 Occ=0.000000D+00 E= 3.797308D-01
MO Center= -2.5D-09, -1.3D-08, 5.2D-10, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.951975 1 Br py 90 -3.951975 2 Br py
45 2.815464 1 Br dxy 114 2.815464 2 Br dxy
15 1.923853 1 Br py 84 -1.923854 2 Br py
66 -1.505619 1 Br fyyy 68 -1.505879 1 Br fyzz
135 1.505619 2 Br fyyy 137 1.505879 2 Br fyzz
Vector 61 Occ=0.000000D+00 E= 3.875593D-01
MO Center= -3.4D-09, 2.1D-11, 5.6D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.900829 1 Br px 89 -2.900829 2 Br px
14 1.914888 1 Br px 83 -1.914888 2 Br px
6 -1.903652 1 Br s 75 -1.903652 2 Br s
63 -1.732048 1 Br fxyy 65 -1.732048 1 Br fxzz
132 1.732048 2 Br fxyy 134 1.732048 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.068017D-01
MO Center= 9.1D-10, 2.5D-11, 4.1D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.363822 1 Br dxz 46 -1.363580 1 Br dxz
109 -1.363822 2 Br dxz 115 1.363580 2 Br dxz
22 0.296325 1 Br pz 91 0.296326 2 Br pz
62 0.272840 1 Br fxxz 131 0.272840 2 Br fxxz
28 -0.198633 1 Br dxz 97 0.198633 2 Br dxz
Vector 63 Occ=0.000000D+00 E= 5.068017D-01
MO Center= 1.8D-10, -2.4D-10, 6.8D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.363822 1 Br dxy 45 -1.363580 1 Br dxy
108 -1.363822 2 Br dxy 114 1.363580 2 Br dxy
21 0.296326 1 Br py 90 0.296325 2 Br py
61 0.272840 1 Br fxxy 130 0.272840 2 Br fxxy
27 -0.198633 1 Br dxy 96 0.198633 2 Br dxy
Vector 64 Occ=0.000000D+00 E= 5.494177D-01
MO Center= 2.5D-09, 5.3D-10, -1.2D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.433489 1 Br px 89 24.433489 2 Br px
6 16.353466 1 Br s 75 -16.353466 2 Br s
44 12.173988 1 Br dxx 113 -12.173988 2 Br dxx
63 -3.067600 1 Br fxyy 65 -3.067600 1 Br fxzz
132 -3.067600 2 Br fxyy 134 -3.067600 2 Br fxzz
Vector 65 Occ=0.000000D+00 E= 5.550890D-01
MO Center= 5.3D-11, -7.2D-11, 1.0D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.503326 1 Br dyz 111 1.503326 2 Br dyz
48 -1.131275 1 Br dyz 117 -1.131275 2 Br dyz
64 0.709449 1 Br fxyz 133 -0.709449 2 Br fxyz
30 -0.221040 1 Br dyz 99 -0.221040 2 Br dyz
36 0.077120 1 Br dyz 105 0.077120 2 Br dyz
Vector 66 Occ=0.000000D+00 E= 5.551219D-01
MO Center= -3.1D-10, -4.6D-10, 2.9D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.751657 1 Br dyy 43 -0.751657 1 Br dzz
110 0.751657 2 Br dyy 112 -0.751657 2 Br dzz
47 -0.565603 1 Br dyy 49 0.565603 1 Br dzz
116 -0.565603 2 Br dyy 118 0.565603 2 Br dzz
63 0.354691 1 Br fxyy 65 -0.354691 1 Br fxzz
Vector 67 Occ=0.000000D+00 E= 5.723234D-01
MO Center= -5.5D-09, 3.5D-11, -2.9D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.543399 1 Br px 83 -1.543399 2 Br px
44 -1.239266 1 Br dxx 113 -1.239266 2 Br dxx
38 0.956151 1 Br dxx 107 0.956151 2 Br dxx
11 0.901102 1 Br px 80 -0.901102 2 Br px
6 0.857250 1 Br s 75 0.857250 2 Br s
Vector 68 Occ=0.000000D+00 E= 6.202489D-01
MO Center= 6.8D-10, -4.9D-10, 1.9D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.834364 1 Br dyy 43 -0.834364 1 Br dzz
110 -0.834364 2 Br dyy 112 0.834364 2 Br dzz
47 -0.808613 1 Br dyy 49 0.808613 1 Br dzz
116 0.808613 2 Br dyy 118 -0.808613 2 Br dzz
29 -0.125444 1 Br dyy 31 0.125444 1 Br dzz
Vector 69 Occ=0.000000D+00 E= 6.203081D-01
MO Center= -1.9D-11, -1.9D-10, 6.9D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.668716 1 Br dyz 111 -1.668716 2 Br dyz
48 -1.617493 1 Br dyz 117 1.617493 2 Br dyz
30 -0.250863 1 Br dyz 99 0.250863 2 Br dyz
64 -0.145136 1 Br fxyz 133 -0.145136 2 Br fxyz
36 0.115310 1 Br dyz 105 -0.115310 2 Br dyz
Vector 70 Occ=0.000000D+00 E= 6.923467D-01
MO Center= 1.8D-10, -1.2D-09, -2.0D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.011237 1 Br dxy 114 3.011237 2 Br dxy
39 -1.557139 1 Br dxy 108 -1.557139 2 Br dxy
15 -1.359930 1 Br py 61 1.361645 1 Br fxxy
84 1.359930 2 Br py 130 -1.361645 2 Br fxxy
12 -0.712794 1 Br py 81 0.712794 2 Br py
Vector 71 Occ=0.000000D+00 E= 6.923467D-01
MO Center= -7.4D-10, 9.5D-12, 9.4D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.011237 1 Br dxz 115 3.011237 2 Br dxz
40 -1.557139 1 Br dxz 109 -1.557139 2 Br dxz
16 -1.359930 1 Br pz 62 1.361645 1 Br fxxz
85 1.359930 2 Br pz 131 -1.361645 2 Br fxxz
13 -0.712794 1 Br pz 82 0.712794 2 Br pz
Vector 72 Occ=0.000000D+00 E= 7.032113D-01
MO Center= -1.2D-10, 4.1D-13, 8.9D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.458854 1 Br fxyz 133 -2.458854 2 Br fxyz
42 -0.526916 1 Br dyz 111 -0.526916 2 Br dyz
54 -0.243025 1 Br fxyz 123 0.243025 2 Br fxyz
48 0.184318 1 Br dyz 117 0.184318 2 Br dyz
30 0.087155 1 Br dyz 99 0.087155 2 Br dyz
Vector 73 Occ=0.000000D+00 E= 7.034387D-01
MO Center= -3.4D-10, -4.1D-11, 9.0D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.229291 1 Br fxyy 65 -1.229291 1 Br fxzz
132 -1.229291 2 Br fxyy 134 1.229291 2 Br fxzz
41 -0.263447 1 Br dyy 43 0.263447 1 Br dzz
110 -0.263447 2 Br dyy 112 0.263447 2 Br dzz
53 -0.121240 1 Br fxyy 55 0.121240 1 Br fxzz
Vector 74 Occ=0.000000D+00 E= 7.185436D-01
MO Center= -3.3D-10, -8.2D-11, -3.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.356850 1 Br fyzz 137 1.356850 2 Br fyzz
67 -1.136108 1 Br fyyz 136 -1.136108 2 Br fyyz
66 -0.451650 1 Br fyyy 135 -0.451650 2 Br fyyy
69 0.378172 1 Br fzzz 138 0.378172 2 Br fzzz
58 -0.189691 1 Br fyzz 127 -0.189691 2 Br fyzz
Vector 75 Occ=0.000000D+00 E= 7.185436D-01
MO Center= -3.4D-10, -2.9D-11, 4.7D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.356850 1 Br fyyz 136 1.356850 2 Br fyyz
68 1.136108 1 Br fyzz 137 1.136108 2 Br fyzz
69 -0.451650 1 Br fzzz 138 -0.451650 2 Br fzzz
66 -0.378172 1 Br fyyy 135 -0.378172 2 Br fyyy
57 -0.189691 1 Br fyyz 126 -0.189691 2 Br fyyz
Vector 76 Occ=0.000000D+00 E= 7.337140D-01
MO Center= 3.8D-09, 1.2D-09, 7.3D-10, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.871627 1 Br s 76 -3.871627 2 Br s
14 -2.936043 1 Br px 83 -2.936043 2 Br px
60 2.881385 1 Br fxxx 129 2.881385 2 Br fxxx
6 -1.907407 1 Br s 75 1.907407 2 Br s
11 -1.489218 1 Br px 80 -1.489218 2 Br px
Vector 77 Occ=0.000000D+00 E= 8.228051D-01
MO Center= 3.4D-10, -5.5D-11, -3.9D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.690605 1 Br fyzz 137 -1.690605 2 Br fyzz
67 0.916703 1 Br fyyz 136 -0.916703 2 Br fyyz
66 -0.563862 1 Br fyyy 135 0.563862 2 Br fyyy
69 -0.305745 1 Br fzzz 138 0.305745 2 Br fzzz
58 -0.195814 1 Br fyzz 127 0.195814 2 Br fyzz
Vector 78 Occ=0.000000D+00 E= 8.228051D-01
MO Center= 3.3D-10, -4.7D-11, -5.7D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.690605 1 Br fyyz 136 -1.690605 2 Br fyyz
68 -0.916703 1 Br fyzz 137 0.916703 2 Br fyzz
69 -0.563862 1 Br fzzz 138 0.563862 2 Br fzzz
66 0.305745 1 Br fyyy 135 -0.305745 2 Br fyyy
57 -0.195814 1 Br fyyz 126 0.195814 2 Br fyyz
Vector 79 Occ=0.000000D+00 E= 8.480272D-01
MO Center= -4.5D-08, 6.1D-08, 3.9D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 18.263616 1 Br s 75 18.263615 2 Br s
5 -5.405994 1 Br s 74 -5.405993 2 Br s
38 -4.367995 1 Br dxx 107 -4.367995 2 Br dxx
41 -4.296759 1 Br dyy 43 -4.296759 1 Br dzz
110 -4.296759 2 Br dyy 112 -4.296759 2 Br dzz
Vector 80 Occ=0.000000D+00 E= 8.982455D-01
MO Center= -4.2D-09, -2.0D-10, -2.7D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.861893 1 Br pz 85 2.861893 2 Br pz
62 -2.843159 1 Br fxxz 131 -2.843159 2 Br fxxz
13 1.476212 1 Br pz 82 1.476211 2 Br pz
22 1.056625 1 Br pz 91 1.056625 2 Br pz
40 0.924019 1 Br dxz 109 -0.924019 2 Br dxz
Vector 81 Occ=0.000000D+00 E= 8.982455D-01
MO Center= -2.5D-10, -7.2D-09, 5.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.861893 1 Br py 84 2.861893 2 Br py
61 -2.843159 1 Br fxxy 130 -2.843159 2 Br fxxy
12 1.476211 1 Br py 81 1.476211 2 Br py
21 1.056625 1 Br py 90 1.056625 2 Br py
39 0.924019 1 Br dxy 108 -0.924019 2 Br dxy
Vector 82 Occ=0.000000D+00 E= 9.317228D-01
MO Center= -1.6D-07, 4.0D-09, -1.8D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.753044 1 Br pz 85 6.753042 2 Br pz
67 -3.612833 1 Br fyyz 69 -3.612725 1 Br fzzz
136 -3.612833 2 Br fyyz 138 -3.612724 2 Br fzzz
13 3.563529 1 Br pz 82 3.563528 2 Br pz
22 2.742760 1 Br pz 91 2.742759 2 Br pz
Vector 83 Occ=0.000000D+00 E= 9.317228D-01
MO Center= -1.7D-08, -5.1D-08, -1.6D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.753043 1 Br py 84 6.753043 2 Br py
66 -3.612724 1 Br fyyy 68 -3.612833 1 Br fyzz
135 -3.612724 2 Br fyyy 137 -3.612833 2 Br fyzz
12 3.563529 1 Br py 81 3.563529 2 Br py
21 2.742760 1 Br py 90 2.742760 2 Br py
Vector 84 Occ=0.000000D+00 E= 9.475048D-01
MO Center= -4.5D-08, 1.4D-10, -3.2D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.534665 1 Br px 83 -6.534664 2 Br px
63 -4.551437 1 Br fxyy 65 -4.551437 1 Br fxzz
132 4.551437 2 Br fxyy 134 4.551437 2 Br fxzz
20 4.001869 1 Br px 89 -4.001869 2 Br px
11 3.453654 1 Br px 80 -3.453654 2 Br px
Vector 85 Occ=0.000000D+00 E= 9.793418D-01
MO Center= 8.1D-08, 2.8D-07, 3.4D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.304393 1 Br s 76 -11.304393 2 Br s
6 6.413561 1 Br s 75 -6.413561 2 Br s
38 -3.914615 1 Br dxx 107 3.914615 2 Br dxx
47 -3.530326 1 Br dyy 49 -3.530326 1 Br dzz
116 3.530326 2 Br dyy 118 3.530326 2 Br dzz
Vector 86 Occ=0.000000D+00 E= 9.854019D-01
MO Center= 1.8D-07, -4.5D-10, -4.0D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.332815 1 Br pz 85 -7.332815 2 Br pz
22 4.423502 1 Br pz 91 -4.423502 2 Br pz
67 -4.120509 1 Br fyyz 69 -4.120522 1 Br fzzz
136 4.120509 2 Br fyyz 138 4.120523 2 Br fzzz
13 3.862848 1 Br pz 82 -3.862849 2 Br pz
Vector 87 Occ=0.000000D+00 E= 9.854019D-01
MO Center= 9.2D-10, -2.7D-07, 3.2D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.332815 1 Br py 84 -7.332815 2 Br py
21 4.423502 1 Br py 90 -4.423502 2 Br py
66 -4.120522 1 Br fyyy 68 -4.120509 1 Br fyzz
135 4.120522 2 Br fyyy 137 4.120509 2 Br fyzz
12 3.862848 1 Br py 81 -3.862848 2 Br py
Vector 88 Occ=0.000000D+00 E= 9.946863D-01
MO Center= 4.6D-12, 4.0D-10, -1.2D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.952364 1 Br fxyz 133 3.952364 2 Br fxyz
48 0.583997 1 Br dyz 117 -0.583997 2 Br dyz
54 -0.370241 1 Br fxyz 123 -0.370241 2 Br fxyz
36 0.040415 1 Br dyz 105 -0.040415 2 Br dyz
42 0.036418 1 Br dyz 111 -0.036418 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 9.947586D-01
MO Center= -2.2D-10, -9.1D-11, -4.1D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.976123 1 Br fxyy 65 -1.976123 1 Br fxzz
132 1.976123 2 Br fxyy 134 -1.976123 2 Br fxzz
47 0.291939 1 Br dyy 49 -0.291938 1 Br dzz
116 -0.291939 2 Br dyy 118 0.291938 2 Br dzz
53 -0.185071 1 Br fxyy 55 0.185071 1 Br fxzz
Vector 90 Occ=0.000000D+00 E= 1.164240D+00
MO Center= 1.5D-08, 2.6D-10, -4.5D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.992583 1 Br px 83 -3.992583 2 Br px
6 2.506706 1 Br s 75 2.506706 2 Br s
60 -2.357117 1 Br fxxx 129 2.357116 2 Br fxxx
11 2.065046 1 Br px 80 -2.065046 2 Br px
44 -1.475701 1 Br dxx 113 -1.475701 2 Br dxx
Vector 91 Occ=0.000000D+00 E= 1.176834D+00
MO Center= -8.6D-09, 8.9D-10, -5.0D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 19.136018 1 Br px 89 19.136018 2 Br px
6 13.449038 1 Br s 75 -13.449039 2 Br s
44 8.629661 1 Br dxx 113 -8.629661 2 Br dxx
14 5.572503 1 Br px 83 5.572503 2 Br px
63 -5.541195 1 Br fxyy 65 -5.541195 1 Br fxzz
Vector 92 Occ=0.000000D+00 E= 1.246059D+00
MO Center= -8.4D-11, 1.0D-10, 6.3D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.030948 1 Br fxxy 130 -5.030948 2 Br fxxy
45 2.279600 1 Br dxy 114 2.279600 2 Br dxy
15 -2.100154 1 Br py 84 2.100154 2 Br py
39 1.250719 1 Br dxy 108 1.250719 2 Br dxy
12 -1.125959 1 Br py 81 1.125959 2 Br py
Vector 93 Occ=0.000000D+00 E= 1.246059D+00
MO Center= 1.4D-10, 2.0D-12, 7.9D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.030948 1 Br fxxz 131 -5.030948 2 Br fxxz
46 2.279600 1 Br dxz 115 2.279600 2 Br dxz
16 -2.100154 1 Br pz 85 2.100154 2 Br pz
40 1.250719 1 Br dxz 109 1.250719 2 Br dxz
13 -1.125959 1 Br pz 82 1.125959 2 Br pz
Vector 94 Occ=0.000000D+00 E= 1.489721D+00
MO Center= 2.7D-09, 3.1D-09, 1.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.500767 1 Br s 75 -7.500767 2 Br s
38 -7.056164 1 Br dxx 107 7.056164 2 Br dxx
60 -4.758573 1 Br fxxx 129 -4.758573 2 Br fxxx
5 -3.622372 1 Br s 74 3.622372 2 Br s
41 -3.526887 1 Br dyy 43 -3.526887 1 Br dzz
Vector 95 Occ=0.000000D+00 E= 1.571213D+00
MO Center= -3.7D-08, 3.0D-09, 2.1D-08, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.982799 1 Br s 75 43.982798 2 Br s
5 -13.240642 1 Br s 74 -13.240641 2 Br s
38 -12.887436 1 Br dxx 107 -12.887436 2 Br dxx
41 -12.765651 1 Br dyy 43 -12.765651 1 Br dzz
110 -12.765651 2 Br dyy 112 -12.765651 2 Br dzz
Vector 96 Occ=0.000000D+00 E= 1.931224D+00
MO Center= -7.2D-09, 1.3D-11, -4.2D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.920971 1 Br dyz 105 1.920971 2 Br dyz
42 -1.797738 1 Br dyz 111 -1.797738 2 Br dyz
48 0.655110 1 Br dyz 117 0.655110 2 Br dyz
30 -0.568674 1 Br dyz 99 -0.568674 2 Br dyz
54 0.135004 1 Br fxyz 123 -0.135004 2 Br fxyz
Vector 97 Occ=0.000000D+00 E= 1.931240D+00
MO Center= -3.2D-08, -1.7D-09, -8.9D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.960514 1 Br dyy 37 -0.960514 1 Br dzz
104 0.960514 2 Br dyy 106 -0.960514 2 Br dzz
41 -0.898915 1 Br dyy 43 0.898915 1 Br dzz
110 -0.898915 2 Br dyy 112 0.898915 2 Br dzz
47 0.327550 1 Br dyy 49 -0.327550 1 Br dzz
Vector 98 Occ=0.000000D+00 E= 1.962478D+00
MO Center= 1.1D-09, 3.3D-10, 3.0D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.752942 1 Br py 84 1.752942 2 Br py
61 -1.684406 1 Br fxxy 130 -1.684406 2 Br fxxy
16 1.672287 1 Br pz 85 1.672287 2 Br pz
62 -1.606904 1 Br fxxz 131 -1.606904 2 Br fxxz
39 1.081238 1 Br dxy 108 -1.081238 2 Br dxy
Vector 99 Occ=0.000000D+00 E= 1.962478D+00
MO Center= 8.3D-10, -4.2D-10, -3.0D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.752942 1 Br pz 85 -1.752942 2 Br pz
62 1.684406 1 Br fxxz 131 1.684406 2 Br fxxz
15 1.672287 1 Br py 84 1.672287 2 Br py
61 -1.606904 1 Br fxxy 130 -1.606904 2 Br fxxy
40 -1.081238 1 Br dxz 109 1.081238 2 Br dxz
Vector 100 Occ=0.000000D+00 E= 1.978104D+00
MO Center= -1.4D-09, 9.1D-10, 2.9D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.820451 1 Br fyzz 127 1.820451 2 Br fyzz
57 -1.566156 1 Br fyyz 126 -1.566156 2 Br fyyz
68 -1.137851 1 Br fyzz 137 -1.137851 2 Br fyzz
67 0.978907 1 Br fyyz 136 0.978907 2 Br fyyz
56 -0.608119 1 Br fyyy 125 -0.608119 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 1.978104D+00
MO Center= -1.5D-09, 4.7D-11, 2.2D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.820451 1 Br fyyz 126 1.820451 2 Br fyyz
58 1.566156 1 Br fyzz 127 1.566156 2 Br fyzz
67 -1.137851 1 Br fyyz 136 -1.137851 2 Br fyyz
68 -0.978907 1 Br fyzz 137 -0.978907 2 Br fyzz
59 -0.608119 1 Br fzzz 128 -0.608119 2 Br fzzz
Vector 102 Occ=0.000000D+00 E= 1.986713D+00
MO Center= 1.5D-09, -4.3D-10, -2.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.978912 1 Br fxyz 123 -3.978912 2 Br fxyz
64 -2.510173 1 Br fxyz 133 2.510173 2 Br fxyz
42 0.131353 1 Br dyz 111 0.131353 2 Br dyz
36 -0.086485 1 Br dyz 105 -0.086485 2 Br dyz
48 0.026080 1 Br dyz 117 0.026080 2 Br dyz
Vector 103 Occ=0.000000D+00 E= 1.986858D+00
MO Center= 1.9D-09, -8.2D-10, -1.1D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.989514 1 Br fxyy 55 -1.989514 1 Br fxzz
122 -1.989514 2 Br fxyy 124 1.989514 2 Br fxzz
63 -1.255222 1 Br fxyy 65 1.255222 1 Br fxzz
132 1.255222 2 Br fxyy 134 -1.255222 2 Br fxzz
41 0.065134 1 Br dyy 43 -0.065134 1 Br dzz
Vector 104 Occ=0.000000D+00 E= 1.992460D+00
MO Center= 6.4D-09, -3.2D-11, -3.8D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.994647 1 Br dyz 111 1.994647 2 Br dyz
36 1.948588 1 Br dyz 105 -1.948588 2 Br dyz
48 0.854523 1 Br dyz 117 -0.854523 2 Br dyz
64 -0.741161 1 Br fxyz 133 -0.741161 2 Br fxyz
54 0.621639 1 Br fxyz 123 0.621639 2 Br fxyz
Vector 105 Occ=0.000000D+00 E= 1.992473D+00
MO Center= 3.0D-08, -1.9D-09, -5.9D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.997361 1 Br dyy 43 0.997360 1 Br dzz
110 0.997361 2 Br dyy 112 -0.997360 2 Br dzz
35 0.974337 1 Br dyy 37 -0.974337 1 Br dzz
104 -0.974337 2 Br dyy 106 0.974337 2 Br dzz
47 0.427308 1 Br dyy 49 -0.427309 1 Br dzz
Vector 106 Occ=0.000000D+00 E= 1.998063D+00
MO Center= 6.6D-10, 3.7D-09, -4.7D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.553704 1 Br pz 85 2.553704 2 Br pz
62 -1.995045 1 Br fxxz 131 -1.995045 2 Br fxxz
13 1.458640 1 Br pz 82 1.458640 2 Br pz
15 -1.262759 1 Br py 84 -1.262759 2 Br py
34 1.213042 1 Br dxz 103 -1.213042 2 Br dxz
Vector 107 Occ=0.000000D+00 E= 1.998063D+00
MO Center= 2.3D-11, -2.9D-09, 7.9D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.553704 1 Br py 84 2.553704 2 Br py
61 -1.995045 1 Br fxxy 130 -1.995045 2 Br fxxy
12 1.458640 1 Br py 81 1.458640 2 Br py
16 1.262759 1 Br pz 85 1.262759 2 Br pz
33 1.213042 1 Br dxy 102 -1.213042 2 Br dxy
Vector 108 Occ=0.000000D+00 E= 2.024660D+00
MO Center= 1.6D-09, 6.2D-10, 2.5D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.123465 1 Br fyzz 127 -2.123465 2 Br fyzz
68 -1.500436 1 Br fyzz 137 1.500436 2 Br fyzz
57 1.278686 1 Br fyyz 126 -1.278686 2 Br fyyz
67 -0.903517 1 Br fyyz 136 0.903517 2 Br fyyz
56 -0.707202 1 Br fyyy 125 0.707202 2 Br fyyy
Vector 109 Occ=0.000000D+00 E= 2.024660D+00
MO Center= 1.3D-09, 6.9D-10, 3.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.123465 1 Br fyyz 126 -2.123465 2 Br fyyz
67 -1.500436 1 Br fyyz 136 1.500436 2 Br fyyz
58 -1.278686 1 Br fyzz 127 1.278686 2 Br fyzz
68 0.903517 1 Br fyzz 137 -0.903517 2 Br fyzz
59 -0.707202 1 Br fzzz 128 0.707202 2 Br fzzz
Vector 110 Occ=0.000000D+00 E= 2.051037D+00
MO Center= -1.2D-08, 2.9D-10, 5.8D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.494869 1 Br s 75 7.494864 2 Br s
38 -2.709667 1 Br dxx 107 -2.709666 2 Br dxx
5 -2.506458 1 Br s 74 -2.506457 2 Br s
41 -2.376181 1 Br dyy 43 -2.376181 1 Br dzz
110 -2.376179 2 Br dyy 112 -2.376179 2 Br dzz
Vector 111 Occ=0.000000D+00 E= 2.079767D+00
MO Center= 4.1D-08, 1.8D-08, 2.8D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.611373 1 Br s 75 -43.611375 2 Br s
7 18.170298 1 Br s 76 -18.170298 2 Br s
38 -16.360259 1 Br dxx 107 16.360259 2 Br dxx
5 -14.965698 1 Br s 74 14.965698 2 Br s
41 -13.269361 1 Br dyy 43 -13.269361 1 Br dzz
Vector 112 Occ=0.000000D+00 E= 2.084565D+00
MO Center= -4.9D-10, -1.0D-10, 5.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.216208 1 Br fxyz 123 4.216208 2 Br fxyz
64 -3.707392 1 Br fxyz 133 -3.707392 2 Br fxyz
48 -0.492206 1 Br dyz 117 0.492206 2 Br dyz
36 -0.271091 1 Br dyz 105 0.271091 2 Br dyz
42 0.254325 1 Br dyz 111 -0.254325 2 Br dyz
Vector 113 Occ=0.000000D+00 E= 2.084584D+00
MO Center= 5.6D-10, -6.5D-11, 1.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.108209 1 Br fxyy 55 -2.108210 1 Br fxzz
122 2.108209 2 Br fxyy 124 -2.108210 2 Br fxzz
63 -1.853843 1 Br fxyy 65 1.853843 1 Br fxzz
132 -1.853843 2 Br fxyy 134 1.853843 2 Br fxzz
47 -0.245971 1 Br dyy 49 0.245967 1 Br dzz
Vector 114 Occ=0.000000D+00 E= 2.137530D+00
MO Center= -5.3D-09, 5.2D-11, -8.2D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.938092 1 Br pz 85 -4.938092 2 Br pz
40 2.975414 1 Br dxz 109 2.975414 2 Br dxz
13 2.824842 1 Br pz 82 -2.824842 2 Br pz
52 -2.214708 1 Br fxxz 121 2.214708 2 Br fxxz
34 -1.993083 1 Br dxz 103 -1.993083 2 Br dxz
Vector 115 Occ=0.000000D+00 E= 2.137530D+00
MO Center= 1.4D-09, -5.9D-09, -3.5D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.938092 1 Br py 84 -4.938092 2 Br py
39 2.975414 1 Br dxy 108 2.975414 2 Br dxy
12 2.824842 1 Br py 81 -2.824842 2 Br py
51 -2.214708 1 Br fxxy 120 2.214708 2 Br fxxy
33 -1.993083 1 Br dxy 102 -1.993083 2 Br dxy
Vector 116 Occ=0.000000D+00 E= 2.219788D+00
MO Center= -3.2D-08, -2.8D-09, -4.1D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.952772 1 Br fxxz 121 -2.952771 2 Br fxxz
16 -2.479202 1 Br pz 85 2.479201 2 Br pz
51 1.978215 1 Br fxxy 120 -1.978215 2 Br fxxy
15 -1.660946 1 Br py 84 1.660946 2 Br py
46 -1.623419 1 Br dxz 115 -1.623419 2 Br dxz
Vector 117 Occ=0.000000D+00 E= 2.219788D+00
MO Center= -1.1D-08, -4.1D-09, 2.5D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.952771 1 Br fxxy 120 -2.952771 2 Br fxxy
15 -2.479201 1 Br py 84 2.479202 2 Br py
52 -1.978215 1 Br fxxz 121 1.978215 2 Br fxxz
16 1.660946 1 Br pz 85 -1.660945 2 Br pz
45 -1.623419 1 Br dxy 114 -1.623419 2 Br dxy
Vector 118 Occ=0.000000D+00 E= 2.275991D+00
MO Center= -1.5D-07, 4.1D-09, -1.6D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.832400 1 Br pz 85 17.832397 2 Br pz
13 10.214624 1 Br pz 82 10.214622 2 Br pz
19 -5.941899 1 Br pz 88 -5.941898 2 Br pz
67 -5.734363 1 Br fyyz 69 -5.734589 1 Br fzzz
136 -5.734363 2 Br fyyz 138 -5.734588 2 Br fzzz
Vector 119 Occ=0.000000D+00 E= 2.275991D+00
MO Center= -9.6D-09, -1.4D-08, -2.8D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 17.832399 1 Br py 84 17.832399 2 Br py
12 10.214623 1 Br py 81 10.214623 2 Br py
18 -5.941898 1 Br py 87 -5.941898 2 Br py
66 -5.734589 1 Br fyyy 68 -5.734363 1 Br fyzz
135 -5.734589 2 Br fyyy 137 -5.734363 2 Br fyzz
Vector 120 Occ=0.000000D+00 E= 2.303319D+00
MO Center= -2.2D-08, -7.3D-10, -1.6D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.510419 1 Br px 83 -8.510418 2 Br px
11 4.925307 1 Br px 80 -4.925306 2 Br px
6 4.305654 1 Br s 75 4.305653 2 Br s
63 -3.804066 1 Br fxyy 65 -3.804066 1 Br fxzz
132 3.804065 2 Br fxyy 134 3.804065 2 Br fxzz
Vector 121 Occ=0.000000D+00 E= 2.330904D+00
MO Center= -5.7D-09, 6.8D-09, 6.6D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.447131 1 Br s 75 -24.447132 2 Br s
20 13.429237 1 Br px 89 13.429237 2 Br px
14 9.685316 1 Br px 83 9.685315 2 Br px
7 6.803455 1 Br s 76 -6.803455 2 Br s
11 5.534937 1 Br px 63 -5.537091 1 Br fxyy
Vector 122 Occ=0.000000D+00 E= 2.366169D+00
MO Center= 1.3D-08, -1.4D-09, -1.8D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.355579 1 Br px 83 -17.355579 2 Br px
11 9.919386 1 Br px 80 -9.919387 2 Br px
6 -8.452021 1 Br s 75 -8.452018 2 Br s
60 -5.973096 1 Br fxxx 129 5.973096 2 Br fxxx
17 -5.622632 1 Br px 86 5.622632 2 Br px
Vector 123 Occ=0.000000D+00 E= 2.388639D+00
MO Center= 2.0D-07, 7.1D-10, -1.7D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.470034 1 Br pz 85 -18.470037 2 Br pz
13 10.585690 1 Br pz 82 -10.585692 2 Br pz
62 -7.366165 1 Br fxxz 131 7.366166 2 Br fxxz
19 -6.253312 1 Br pz 88 6.253313 2 Br pz
67 -5.951424 1 Br fyyz 69 -5.951351 1 Br fzzz
Vector 124 Occ=0.000000D+00 E= 2.388639D+00
MO Center= -1.1D-09, -1.5D-08, -2.7D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.470035 1 Br py 84 -18.470035 2 Br py
12 10.585691 1 Br py 81 -10.585691 2 Br py
61 -7.366165 1 Br fxxy 130 7.366165 2 Br fxxy
18 -6.253312 1 Br py 87 6.253312 2 Br py
66 -5.951351 1 Br fyyy 68 -5.951425 1 Br fyzz
Vector 125 Occ=0.000000D+00 E= 2.737209D+00
MO Center= 8.7D-10, -6.3D-10, -8.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.319083 1 Br s 75 -20.319084 2 Br s
14 9.235199 1 Br px 83 9.235199 2 Br px
41 -5.927306 1 Br dyy 43 -5.927306 1 Br dzz
110 5.927306 2 Br dyy 112 5.927306 2 Br dzz
5 -5.613634 1 Br s 74 5.613634 2 Br s
Vector 126 Occ=0.000000D+00 E= 2.818734D+00
MO Center= 2.5D-08, -3.3D-09, -5.3D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 30.410437 1 Br s 75 -30.410438 2 Br s
14 -17.228703 1 Br px 83 -17.228703 2 Br px
5 -11.152887 1 Br s 74 11.152888 2 Br s
41 -10.271610 1 Br dyy 43 -10.271610 1 Br dzz
110 10.271610 2 Br dyy 112 10.271610 2 Br dzz
Vector 127 Occ=0.000000D+00 E= 4.380249D+00
MO Center= -4.7D-09, 1.8D-08, 2.8D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.971418 1 Br px 83 -10.971417 2 Br px
11 5.897936 1 Br px 80 -5.897935 2 Br px
5 5.540516 1 Br s 74 5.540516 2 Br s
6 -5.421359 1 Br s 75 -5.421359 2 Br s
3 -4.689368 1 Br s 72 -4.689368 2 Br s
Vector 128 Occ=0.000000D+00 E= 4.401185D+00
MO Center= -4.6D-07, 6.1D-09, -3.1D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.135246 1 Br pz 85 26.135235 2 Br pz
13 13.953723 1 Br pz 82 13.953717 2 Br pz
52 -9.612339 1 Br fxxz 121 -9.612335 2 Br fxxz
57 -9.460767 1 Br fyyz 59 -9.460738 1 Br fzzz
126 -9.460763 2 Br fyyz 128 -9.460733 2 Br fzzz
Vector 129 Occ=0.000000D+00 E= 4.401185D+00
MO Center= -4.8D-08, -2.4D-08, -4.5D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.135241 1 Br py 84 26.135240 2 Br py
12 13.953720 1 Br py 81 13.953720 2 Br py
51 -9.612338 1 Br fxxy 120 -9.612337 2 Br fxxy
56 -9.460736 1 Br fyyy 58 -9.460765 1 Br fyzz
125 -9.460735 2 Br fyyy 127 -9.460765 2 Br fyzz
Vector 130 Occ=0.000000D+00 E= 4.451367D+00
MO Center= -8.1D-08, -9.8D-10, 1.7D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.847336 1 Br px 83 -28.847333 2 Br px
11 15.507842 1 Br px 80 -15.507841 2 Br px
50 -10.208361 1 Br fxxx 53 -10.221635 1 Br fxyy
55 -10.221635 1 Br fxzz 119 10.208360 2 Br fxxx
122 10.221634 2 Br fxyy 124 10.221634 2 Br fxzz
Vector 131 Occ=0.000000D+00 E= 4.479349D+00
MO Center= 4.8D-07, 8.1D-10, -1.5D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.740807 1 Br pz 85 -28.740818 2 Br pz
13 15.399749 1 Br pz 82 -15.399755 2 Br pz
57 -10.341552 1 Br fyyz 59 -10.341577 1 Br fzzz
126 10.341556 2 Br fyyz 128 10.341581 2 Br fzzz
52 -10.170965 1 Br fxxz 121 10.170969 2 Br fxxz
Vector 132 Occ=0.000000D+00 E= 4.479349D+00
MO Center= 3.0D-08, -2.3D-09, -4.9D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 28.740813 1 Br py 84 -28.740813 2 Br py
12 15.399752 1 Br py 81 -15.399752 2 Br py
56 -10.341579 1 Br fyyy 58 -10.341554 1 Br fyzz
125 10.341580 2 Br fyyy 127 10.341554 2 Br fyzz
51 -10.170967 1 Br fxxy 120 10.170967 2 Br fxxy
Vector 133 Occ=0.000000D+00 E= 4.631736D+00
MO Center= 4.1D-08, -9.1D-10, 1.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.424071 1 Br px 83 23.424074 2 Br px
11 12.594619 1 Br px 80 12.594620 2 Br px
50 -8.039981 1 Br fxxx 53 -8.074584 1 Br fxyy
55 -8.074584 1 Br fxzz 119 -8.039981 2 Br fxxx
122 -8.074584 2 Br fxyy 124 -8.074584 2 Br fxzz
Vector 134 Occ=0.000000D+00 E= 4.980642D+00
MO Center= 4.5D-08, -7.9D-10, 6.1D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.863229 1 Br px 83 26.863231 2 Br px
6 -16.561463 1 Br s 75 16.561463 2 Br s
11 14.558857 1 Br px 80 14.558857 2 Br px
20 9.611689 1 Br px 89 9.611689 2 Br px
53 -9.505055 1 Br fxyy 55 -9.505055 1 Br fxzz
Vector 135 Occ=0.000000D+00 E= 9.328082D+00
MO Center= 3.4D-08, 2.0D-09, 9.4D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.689181 1 Br s 73 32.689182 2 Br s
6 29.129069 1 Br s 75 29.129069 2 Br s
3 25.359157 1 Br s 72 25.359158 2 Br s
5 -14.557803 1 Br s 74 -14.557804 2 Br s
38 -12.966949 1 Br dxx 41 -12.940291 1 Br dyy
Vector 136 Occ=0.000000D+00 E= 1.008116D+01
MO Center= -3.3D-08, 3.0D-09, 1.7D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 35.056142 1 Br s 73 -35.056141 2 Br s
3 27.573377 1 Br s 72 -27.573377 2 Br s
6 23.257400 1 Br s 75 -23.257400 2 Br s
38 -14.198287 1 Br dxx 107 14.198286 2 Br dxx
5 -13.881875 1 Br s 74 13.881875 2 Br s
Vector 137 Occ=0.000000D+00 E= 7.827326D+01
MO Center= -5.2D-09, 2.8D-13, 1.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 18.800756 1 Br s 72 18.800756 2 Br s
26 -11.295223 1 Br dxx 29 -11.294496 1 Br dyy
31 -11.294496 1 Br dzz 95 -11.295223 2 Br dxx
98 -11.294496 2 Br dyy 100 -11.294496 2 Br dzz
2 10.827455 1 Br s 71 10.827455 2 Br s
Vector 138 Occ=0.000000D+00 E= 7.837107D+01
MO Center= 5.2D-09, -2.8D-13, 8.0D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 19.145153 1 Br s 72 -19.145153 2 Br s
26 -11.318835 1 Br dxx 29 -11.312766 1 Br dyy
31 -11.312766 1 Br dzz 95 11.318835 2 Br dxx
98 11.312766 2 Br dyy 100 11.312766 2 Br dzz
2 10.933402 1 Br s 71 -10.933402 2 Br s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 742.616998991203 0.000000000000
0.000000000000 0.000000000000 742.616998991203
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
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 -23.695903 -174.465152 -174.465152 325.234400
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 -27.580998 -13.790499 -13.790499 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -27.580998 -13.790499 -13.790499 0.000000
Task times cpu: 724.7s wall: 726.2s
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-pbe0-Br2-92648.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 35 is plotted
max element 0.17981571948332389
Task times cpu: 1.5s wall: 1.5s
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-pbe0-Br2-92648.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 36 is plotted
max element 0.28724081631864001
Task times cpu: 1.5s wall: 1.5s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 2155 2155 9.50e+05 3.47e+04 1.16e+04 0 0 2.95e+04
number of processes/call 1.00e+00 1.00e+00 1.02e+00 0.00e+00 0.00e+00
bytes total: 8.86e+09 1.87e+08 5.36e+08 0.00e+00 0.00e+00 2.36e+05
bytes remote: 1.46e+07 5.53e+06 1.55e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 5484672 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 80104 50483784
maximum total K-bytes 81 50484
maximum total M-bytes 1 51
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 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. 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, L. Jensen, 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: 13194.9s wall: 13220.6s
# MYMACHINENAME: Eric Bylaska - we13550.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.