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. |
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=52849
bylaska@archive.emsl.pnl.gov:chemdb2/92/77/nwchemarrows-we17661.out-287203-2020-3-24-14:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 101811 ########################
#
# NWChemJobId: 5e796daf49db9893f004b20f
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Mar 23 19:17:12 2020
# - adding tag osmiles:ClC(Br)(Cl)Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['BROMOTRICHLOROMETHANE', '75-62-7', 'Methane, bromotrichloro-', 'Trichlorobromomethane', 'bromo(trichloro)methane', 'Carbon bromotrichloride', 'Monobromotrichloromethane', 'Carbon trichlorobromide', 'Trichloromethyl bromide', 'CBr
#
# - queue_number = 101811
# - mformula = Br1C1Cl3
# - name = C(Cl)(Cl)(Cl)Br
# - smiles = ClC(Br)(Cl)Cl
# - csmiles = ClC(Br)(Cl)Cl
# - InChI = InChI=1S/CBrCl3/c2-1(3,4)5
# - InChIKey = XNNQFQFUQLJSQT-UHFFFAOYSA-N
# - pubchem_cid = 6383
# - pubchem_smiles = C(Cl)(Cl)(Cl)Br
# - pubchem_iupac = bromo(trichloro)methane
# - pubchem_synonym0 = BROMOTRICHLOROMETHANE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 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
#
#
#
#
#
# Cl
#
#
#
#
#
#
#
#
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# Br _________________________|_
# / \__
# / \_
# | \__
# / \__
# / \__
# / \_
# / \__
# / \_
# /
# /
# |
# / Cl
# /
# /
# /
#
#
#
#
#
#
# Cl
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:ClC(Br)(Cl)Cl:osmiles
echo
start dft-pbe-101811
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.414102 0.000040 0.000052
Cl -1.008561 1.646409 0.358826
Cl -1.008513 -0.512472 -1.605240
Cl -1.008552 -1.133970 1.246405
Br 1.549661 -0.000015 -0.000043
end
basis "ao basis" cartesian print
Br library aug-cc-pVTZ
C library "6-311++G(2d,2p)"
Cl library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc xpbe96 cpbe96
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.750000 1.750000 1.750000 2.160000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe-101811.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
46
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe-101811.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
47
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 101811 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
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 = we17661
program = /home/bylaska/bin/nwchem
date = Tue Mar 24 11:03:02 2020
compiled = Sat_Dec_01_20:10:48_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw
prefix = dft-pbe-101811.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-101811.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
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 C 6.0000 -0.41755723 0.00004920 0.00006663
2 Cl 17.0000 -1.01201623 1.64641820 0.35884063
3 Cl 17.0000 -1.01196823 -0.51246280 -1.60522537
4 Cl 17.0000 -1.01200723 -1.13396080 1.24641963
5 Br 35.0000 1.54620577 -0.00000580 -0.00002837
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Br 79.916500
Effective nuclear repulsion energy (a.u.) 612.7630923282
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 1.78679
2 Stretch 1 3 1.78688
3 Stretch 1 4 1.78683
4 Stretch 1 5 1.96376
5 Bend 2 1 3 109.51126
6 Bend 2 1 4 109.51376
7 Bend 2 1 5 109.43465
8 Bend 3 1 4 109.50807
9 Bend 3 1 5 109.42670
10 Bend 4 1 5 109.43279
XYZ format geometry
-------------------
5
geometry
C -0.41755723 0.00004920 0.00006663
Cl -1.01201623 1.64641820 0.35884063
Cl -1.01196823 -0.51246280 -1.60522537
Cl -1.01200723 -1.13396080 1.24641963
Br 1.54620577 -0.00000580 -0.00002837
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 C | 3.37655 | 1.78679
3 Cl | 1 C | 3.37672 | 1.78688
4 Cl | 1 C | 3.37661 | 1.78683
5 Br | 1 C | 3.71097 | 1.96376
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Cl | 1 C | 3 Cl | 109.51
2 Cl | 1 C | 4 Cl | 109.51
2 Cl | 1 C | 5 Br | 109.43
3 Cl | 1 C | 4 Cl | 109.51
3 Cl | 1 C | 5 Br | 109.43
4 Cl | 1 C | 5 Br | 109.43
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
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
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
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 2 3 4 5
6 7 8 9 10
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 C 6.0000 -0.41755723 0.00004920 0.00006663
2 Cl 17.0000 -1.01201623 1.64641820 0.35884063
3 Cl 17.0000 -1.01196823 -0.51246280 -1.60522537
4 Cl 17.0000 -1.01200723 -1.13396080 1.24641963
5 Br 35.0000 1.54620577 -0.00000580 -0.00002837
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Br 79.916500
Effective nuclear repulsion energy (a.u.) 612.7630923282
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 209
number of shells: 75
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Br 1.15 112 13.0 590
Grid pruning is: on
Number of quadrature shells: 425
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: -3988.54931162
Non-variational initial energy
------------------------------
Total energy = -3989.668238
1-e energy = -6761.740657
2-e energy = 2159.309327
HOMO = -0.363102
LUMO = -0.047592
Time after variat. SCF: 29.6
Time prior to 1st pass: 29.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247166
Stack Space remaining (MW): 62.26 62257980
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3991.6755856064 -4.60D+03 1.37D-02 5.85D+00 63.4
d= 0,ls=0.0,diis 2 -3989.9259493367 1.75D+00 1.16D-02 1.93D+01 97.6
d= 0,ls=0.0,diis 3 -3991.8122871843 -1.89D+00 4.04D-03 1.09D+00 132.1
d= 0,ls=0.0,diis 4 -3991.9349521649 -1.23D-01 1.34D-03 1.17D-01 166.6
d= 0,ls=0.0,diis 5 -3991.9489723494 -1.40D-02 3.38D-04 4.07D-03 201.1
Resetting Diis
d= 0,ls=0.0,diis 6 -3991.9494731986 -5.01D-04 2.95D-04 4.42D-04 225.6
d= 0,ls=0.0,diis 7 -3991.9495246885 -5.15D-05 3.26D-04 2.94D-05 250.2
d= 0,ls=0.0,diis 8 -3991.9495113135 1.34D-05 4.02D-05 1.38D-04 274.8
d= 0,ls=0.0,diis 9 -3991.9495278324 -1.65D-05 8.99D-06 4.79D-06 299.4
d= 0,ls=0.0,diis 10 -3991.9495284082 -5.76D-07 2.63D-06 2.40D-07 324.1
Total DFT energy = -3991.949528408175
One electron energy = -6760.361857188374
Coulomb energy = 2335.978498781767
Exchange-Corr. energy = -180.329262329755
Nuclear repulsion energy = 612.763092328188
Numeric. integr. density = 92.000003399815
Total iterative time = 294.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.810757D+02
MO Center= 1.5D+00, -5.8D-06, -2.8D-05, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.000685 5 Br s
Vector 2 Occ=2.000000D+00 E=-1.007295D+02
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653547 2 Cl s 30 0.411820 2 Cl s
Vector 3 Occ=2.000000D+00 E=-1.007295D+02
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.653544 4 Cl s 104 0.411818 4 Cl s
Vector 4 Occ=2.000000D+00 E=-1.007295D+02
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 3.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.653557 3 Cl s 67 0.411826 3 Cl s
Vector 5 Occ=2.000000D+00 E=-6.186152D+01
MO Center= 1.5D+00, -5.8D-06, -2.8D-05, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.969275 5 Br s 143 -0.059941 5 Br s
146 -0.050337 5 Br s 144 -0.030915 5 Br s
166 0.030846 5 Br dxx 169 0.030781 5 Br dyy
171 0.030781 5 Br dzz
Vector 6 Occ=2.000000D+00 E=-5.577753D+01
MO Center= 1.5D+00, -5.8D-06, -2.8D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.000440 5 Br px
Vector 7 Occ=2.000000D+00 E=-5.577270D+01
MO Center= 1.5D+00, -5.8D-06, -2.8D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.971778 5 Br py 150 -0.236735 5 Br pz
Vector 8 Occ=2.000000D+00 E=-5.577270D+01
MO Center= 1.5D+00, -5.8D-06, -2.8D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.971778 5 Br pz 149 0.236735 5 Br py
Vector 9 Occ=2.000000D+00 E=-1.012337D+01
MO Center= -4.2D-01, 4.9D-05, 6.7D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565999 1 C s 2 0.452039 1 C s
10 0.095392 1 C s 14 -0.047470 1 C s
24 -0.028026 1 C dxx 27 -0.028102 1 C dyy
29 -0.028102 1 C dzz
Vector 10 Occ=2.000000D+00 E=-9.222431D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.612444 2 Cl s 32 0.499455 2 Cl s
31 -0.326685 2 Cl s 30 -0.121730 2 Cl s
Vector 11 Occ=2.000000D+00 E=-9.222424D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.612437 4 Cl s 106 0.499450 4 Cl s
105 -0.326682 4 Cl s 104 -0.121729 4 Cl s
Vector 12 Occ=2.000000D+00 E=-9.222412D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.612467 3 Cl s 69 0.499474 3 Cl s
68 -0.326698 3 Cl s 67 -0.121734 3 Cl s
Vector 13 Occ=2.000000D+00 E=-8.447520D+00
MO Center= 1.5D+00, -5.7D-06, -2.8D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.940048 5 Br s 145 0.064139 5 Br s
Vector 14 Occ=2.000000D+00 E=-7.050348D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.132156 2 Cl py 36 -0.417032 2 Cl px
40 0.305451 2 Cl py 38 0.246711 2 Cl pz
39 -0.112516 2 Cl px 41 0.066562 2 Cl pz
43 0.050376 2 Cl py
Vector 15 Occ=2.000000D+00 E=-7.050341D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -0.857029 4 Cl pz 111 0.779798 4 Cl py
110 0.417007 4 Cl px 115 -0.231223 4 Cl pz
114 0.210386 4 Cl py 113 0.112509 4 Cl px
118 -0.038135 4 Cl pz 117 0.034698 4 Cl py
Vector 16 Occ=2.000000D+00 E=-7.050329D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.103960 3 Cl pz 73 0.417006 3 Cl px
74 0.352465 3 Cl py 78 0.297844 3 Cl pz
76 0.112509 3 Cl px 77 0.095094 3 Cl py
81 0.049122 3 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.037102D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.159239 2 Cl px 37 0.407144 2 Cl py
39 0.312642 2 Cl px 40 0.109803 2 Cl py
38 0.091104 2 Cl pz 42 0.050991 2 Cl px
Vector 18 Occ=2.000000D+00 E=-7.037095D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.159245 4 Cl px 113 0.312644 4 Cl px
112 0.309238 4 Cl pz 111 -0.280040 4 Cl py
115 0.083399 4 Cl pz 114 -0.075524 4 Cl py
116 0.050991 4 Cl px
Vector 19 Occ=2.000000D+00 E=-7.037082D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.159268 3 Cl px 75 -0.397262 3 Cl pz
76 0.312650 3 Cl px 74 -0.127239 3 Cl py
78 -0.107138 3 Cl pz 79 0.050992 3 Cl px
77 -0.034315 3 Cl py
Vector 20 Occ=2.000000D+00 E=-7.037067D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.203594 2 Cl pz 41 0.324602 2 Cl pz
37 -0.263085 2 Cl py 40 -0.070952 2 Cl py
44 0.052955 2 Cl pz
Vector 21 Occ=2.000000D+00 E=-7.037060D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.911478 4 Cl py 112 0.828889 4 Cl pz
114 0.245820 4 Cl py 115 0.223546 4 Cl pz
117 0.040103 4 Cl py 118 0.036469 4 Cl pz
Vector 22 Occ=2.000000D+00 E=-7.037047D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.173619 3 Cl py 75 -0.374842 3 Cl pz
77 0.316518 3 Cl py 78 -0.101093 3 Cl pz
80 0.051636 3 Cl py
Vector 23 Occ=2.000000D+00 E=-6.325977D+00
MO Center= 1.5D+00, -5.8D-06, -2.8D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.018884 5 Br px 154 0.087763 5 Br px
14 0.069555 1 C s 193 -0.032291 5 Br fxyy
195 -0.032291 5 Br fxzz 157 0.031216 5 Br px
190 -0.030531 5 Br fxxx 203 -0.026101 5 Br fxyy
205 -0.026101 5 Br fxzz 200 -0.025903 5 Br fxxx
Vector 24 Occ=2.000000D+00 E=-6.311222D+00
MO Center= 1.5D+00, -3.5D-06, -2.4D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.979218 5 Br py 153 -0.234544 5 Br pz
155 0.063330 5 Br py 158 0.035782 5 Br py
Vector 25 Occ=2.000000D+00 E=-6.311222D+00
MO Center= 1.5D+00, -8.0D-06, -3.3D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.979218 5 Br pz 152 0.234544 5 Br py
156 0.063329 5 Br pz 159 0.035783 5 Br pz
Vector 26 Occ=2.000000D+00 E=-2.527495D+00
MO Center= 1.5D+00, -5.8D-06, -2.8D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.965728 5 Br dxx 169 -0.482967 5 Br dyy
171 -0.482964 5 Br dzz 172 0.084022 5 Br dxx
175 -0.044357 5 Br dyy 177 -0.044357 5 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.523797D+00
MO Center= 1.5D+00, -5.6D-06, -2.8D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.627320 5 Br dxy 168 -0.389989 5 Br dxz
173 0.142985 5 Br dxy 174 -0.034267 5 Br dxz
Vector 28 Occ=2.000000D+00 E=-2.523797D+00
MO Center= 1.5D+00, -6.0D-06, -2.9D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.627320 5 Br dxz 167 0.389989 5 Br dxy
174 0.142985 5 Br dxz 173 0.034267 5 Br dxy
Vector 29 Occ=2.000000D+00 E=-2.512929D+00
MO Center= 1.5D+00, -3.8D-06, -2.8D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.589155 5 Br dyz 169 -0.263436 5 Br dyy
171 0.263437 5 Br dzz 176 0.137602 5 Br dyz
Vector 30 Occ=2.000000D+00 E=-2.512929D+00
MO Center= 1.5D+00, -7.8D-06, -2.8D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.794577 5 Br dyy 171 -0.794578 5 Br dzz
170 0.526872 5 Br dyz 175 0.068801 5 Br dyy
177 -0.068801 5 Br dzz 176 0.045621 5 Br dyz
Vector 31 Occ=2.000000D+00 E=-8.902248D-01
MO Center= -6.5D-01, 1.3D-04, 1.8D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.373812 1 C s 34 0.293092 2 Cl s
71 0.292981 3 Cl s 108 0.293056 4 Cl s
33 -0.164466 2 Cl s 70 -0.164402 3 Cl s
107 -0.164444 4 Cl s 144 0.134102 5 Br s
2 -0.112576 1 C s 35 0.110791 2 Cl s
Vector 32 Occ=2.000000D+00 E=-7.853363D-01
MO Center= -9.2D-01, 4.7D-01, 5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.563448 2 Cl s 108 -0.441649 4 Cl s
33 -0.308550 2 Cl s 107 0.241852 4 Cl s
35 0.201516 2 Cl s 32 -0.169634 2 Cl s
109 -0.157950 4 Cl s 106 0.132966 4 Cl s
71 -0.121831 3 Cl s 8 0.107990 1 C py
Vector 33 Occ=2.000000D+00 E=-7.853185D-01
MO Center= -9.2D-01, -4.7D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.580310 3 Cl s 108 -0.395634 4 Cl s
70 -0.317782 3 Cl s 107 0.216652 4 Cl s
72 0.207531 3 Cl s 34 -0.184636 2 Cl s
69 -0.174712 3 Cl s 109 -0.141492 4 Cl s
106 0.119111 4 Cl s 9 -0.107979 1 C pz
Vector 34 Occ=2.000000D+00 E=-7.430342D-01
MO Center= 9.7D-01, -4.5D-05, -8.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.556339 5 Br s 146 0.455074 5 Br s
145 0.198279 5 Br s 34 -0.161733 2 Cl s
71 -0.161857 3 Cl s 108 -0.161764 4 Cl s
14 0.118132 1 C s 7 0.094845 1 C px
33 0.087556 2 Cl s 70 0.087623 3 Cl s
Vector 35 Occ=2.000000D+00 E=-5.775633D-01
MO Center= -5.1D-01, 9.1D-05, 1.2D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.474318 1 C s 34 -0.260090 2 Cl s
71 -0.260050 3 Cl s 108 -0.260075 4 Cl s
144 -0.208550 5 Br s 33 0.143253 2 Cl s
35 -0.143640 2 Cl s 70 0.143234 3 Cl s
72 -0.143627 3 Cl s 107 0.143247 4 Cl s
Vector 36 Occ=2.000000D+00 E=-4.588609D-01
MO Center= -8.1D-01, 3.3D-01, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.263458 1 C py 46 -0.256621 2 Cl py
121 0.209483 4 Cl pz 35 -0.191172 2 Cl s
12 0.184107 1 C py 37 0.170860 2 Cl py
4 0.164326 1 C py 34 -0.152910 2 Cl s
109 0.146957 4 Cl s 112 -0.137437 4 Cl pz
Vector 37 Occ=2.000000D+00 E=-4.588517D-01
MO Center= -8.1D-01, -3.3D-01, -3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.263459 1 C pz 84 -0.254914 3 Cl pz
72 0.195214 3 Cl s 120 0.195624 4 Cl py
13 0.184122 1 C pz 75 0.169741 3 Cl pz
5 0.164326 1 C pz 71 0.156138 3 Cl s
82 -0.136033 3 Cl px 109 -0.135902 4 Cl s
Vector 38 Occ=2.000000D+00 E=-4.464348D-01
MO Center= 2.3D-01, -1.5D-05, -4.4D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.492744 1 C s 7 0.257177 1 C px
157 -0.222431 5 Br px 11 0.197514 1 C px
144 -0.190080 5 Br s 3 0.167175 1 C px
10 0.141097 1 C s 146 -0.131713 5 Br s
46 0.129605 2 Cl py 151 0.127612 5 Br px
Vector 39 Occ=2.000000D+00 E=-3.334061D-01
MO Center= -8.2D-01, -8.4D-02, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.250237 3 Cl px 120 -0.245406 4 Cl py
45 0.243704 2 Cl px 121 -0.222652 4 Cl pz
47 -0.164458 2 Cl pz 73 0.155835 3 Cl px
111 0.153268 4 Cl py 36 -0.151767 2 Cl px
85 -0.148373 3 Cl px 83 -0.145722 3 Cl py
Vector 40 Occ=2.000000D+00 E=-3.334047D-01
MO Center= -8.2D-01, 8.5D-02, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.285191 4 Cl px 47 0.279063 2 Cl pz
83 -0.280119 3 Cl py 110 0.177603 4 Cl px
38 -0.174374 2 Cl pz 74 0.175063 3 Cl py
122 -0.169101 4 Cl px 86 -0.164780 3 Cl py
50 0.163918 2 Cl pz 45 0.148328 2 Cl px
Vector 41 Occ=2.000000D+00 E=-3.104969D-01
MO Center= -4.0D-01, 6.8D-02, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.270688 2 Cl py 120 0.266421 4 Cl py
83 0.262657 3 Cl py 45 0.178351 2 Cl px
37 -0.169884 2 Cl py 111 -0.165510 4 Cl py
155 0.165214 5 Br py 158 0.165787 5 Br py
49 0.161564 2 Cl py 74 -0.161695 3 Cl py
Vector 42 Occ=2.000000D+00 E=-3.104906D-01
MO Center= -4.0D-01, -6.8D-02, -6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.270490 3 Cl pz 121 0.266749 4 Cl pz
47 0.262498 2 Cl pz 82 -0.178665 3 Cl px
75 -0.169678 3 Cl pz 112 -0.165878 4 Cl pz
156 0.165240 5 Br pz 159 0.165801 5 Br pz
38 -0.161514 2 Cl pz 50 0.161982 2 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.078490D-01
MO Center= -5.3D-01, 1.8D-05, 9.0D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294287 2 Cl px 82 0.294250 3 Cl px
119 0.294285 4 Cl px 14 -0.256921 1 C s
154 0.185163 5 Br px 36 -0.181678 2 Cl px
73 -0.181656 3 Cl px 110 -0.181677 4 Cl px
48 0.178302 2 Cl px 85 0.178277 3 Cl px
Vector 44 Occ=2.000000D+00 E=-2.829811D-01
MO Center= -1.0D+00, -2.8D-04, -2.9D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.349497 2 Cl pz 83 0.340878 3 Cl py
120 -0.264597 4 Cl py 121 -0.240785 4 Cl pz
50 0.230479 2 Cl pz 86 0.224788 3 Cl py
38 -0.211715 2 Cl pz 74 -0.206495 3 Cl py
123 -0.174489 4 Cl py 111 0.160286 4 Cl py
Vector 45 Occ=2.000000D+00 E=-2.703820D-01
MO Center= 6.6D-01, 1.2D-01, 2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.370558 5 Br py 158 0.286593 5 Br py
45 -0.257330 2 Cl px 161 0.234827 5 Br py
119 0.223271 4 Cl px 48 -0.167544 2 Cl px
36 0.157190 2 Cl px 122 0.145368 4 Cl px
110 -0.136385 4 Cl px 42 -0.119516 2 Cl px
Vector 46 Occ=2.000000D+00 E=-2.703770D-01
MO Center= 6.6D-01, -1.2D-01, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.370553 5 Br pz 159 0.286575 5 Br pz
82 0.277565 3 Cl px 162 0.234822 5 Br pz
85 0.180721 3 Cl px 73 -0.169551 3 Cl px
119 -0.168248 4 Cl px 79 0.128913 3 Cl px
45 -0.109166 2 Cl px 122 -0.109546 4 Cl px
Vector 47 Occ=0.000000D+00 E=-1.203784D-01
MO Center= 1.1D-01, -4.3D-06, -8.7D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.302623 1 C s 51 -0.662071 2 Cl s
88 -0.662026 3 Cl s 125 -0.662031 4 Cl s
10 0.584965 1 C s 6 0.549409 1 C s
147 -0.449821 5 Br s 160 0.303746 5 Br px
154 0.301949 5 Br px 53 0.211109 2 Cl py
Vector 48 Occ=0.000000D+00 E=-7.192157D-02
MO Center= -1.7D-01, -2.4D-04, -3.8D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.880186 1 C s 51 -1.264292 2 Cl s
88 -1.265447 3 Cl s 125 -1.264582 4 Cl s
15 -1.222099 1 C px 147 0.616372 5 Br s
11 -0.503578 1 C px 53 0.413613 2 Cl py
91 -0.403622 3 Cl pz 7 -0.372898 1 C px
Vector 49 Occ=0.000000D+00 E=-5.732001D-02
MO Center= -7.3D-01, -2.9D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.643026 3 Cl s 17 1.377645 1 C pz
125 -1.126955 4 Cl s 13 0.525861 1 C pz
51 -0.518480 2 Cl s 91 0.485291 3 Cl pz
9 0.381683 1 C pz 127 -0.367056 4 Cl py
87 0.359766 3 Cl pz 72 0.288474 3 Cl s
Vector 50 Occ=0.000000D+00 E=-5.730140D-02
MO Center= -7.3D-01, 2.9D-01, 3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.600296 2 Cl s 16 -1.378097 1 C py
125 -1.248001 4 Cl s 12 -0.525861 1 C py
53 -0.484319 2 Cl py 128 0.397297 4 Cl pz
8 -0.381675 1 C py 49 -0.359010 2 Cl py
88 -0.351066 3 Cl s 35 0.280783 2 Cl s
Vector 51 Occ=0.000000D+00 E=-5.403887D-03
MO Center= 2.4D-01, 1.3D-04, 1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.747743 1 C s 147 1.707192 5 Br s
51 -0.797306 2 Cl s 88 -0.796933 3 Cl s
125 -0.797188 4 Cl s 10 -0.664505 1 C s
184 -0.610308 5 Br dxx 53 0.546148 2 Cl py
91 -0.532336 3 Cl pz 15 -0.522102 1 C px
Vector 52 Occ=0.000000D+00 E= 2.362407D-02
MO Center= 6.2D-01, 1.0D-04, 1.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.114426 1 C s 163 1.478497 5 Br px
147 -1.110281 5 Br s 10 0.913202 1 C s
52 0.548439 2 Cl px 89 0.548367 3 Cl px
126 0.548404 4 Cl px 51 -0.386693 2 Cl s
88 -0.386619 3 Cl s 125 -0.386679 4 Cl s
Vector 53 Occ=0.000000D+00 E= 2.786608D-02
MO Center= 2.0D-01, 1.9D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.075353 1 C py 164 -1.035057 5 Br py
53 -0.764979 2 Cl py 127 -0.657882 4 Cl py
90 -0.554542 3 Cl py 155 0.363300 5 Br py
49 0.325749 2 Cl py 51 -0.281279 2 Cl s
161 0.276347 5 Br py 123 0.218063 4 Cl py
Vector 54 Occ=0.000000D+00 E= 2.786742D-02
MO Center= 2.0D-01, -1.9D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.075029 1 C pz 165 -1.035046 5 Br pz
91 -0.763805 3 Cl pz 128 -0.660443 4 Cl pz
54 -0.553374 2 Cl pz 156 0.363297 5 Br pz
87 0.324488 3 Cl pz 88 0.286552 3 Cl s
162 0.276370 5 Br pz 124 0.220497 4 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.907742D-02
MO Center= 1.2D-01, -3.9D-02, -9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.262343 5 Br pz 17 1.199156 1 C pz
88 1.183115 3 Cl s 91 0.868047 3 Cl pz
89 0.637422 3 Cl px 125 -0.627152 4 Cl s
128 0.610920 4 Cl pz 51 -0.556792 2 Cl s
162 0.558659 5 Br pz 156 0.480581 5 Br pz
Vector 56 Occ=0.000000D+00 E= 5.907917D-02
MO Center= 1.2D-01, 3.9D-02, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -1.262446 5 Br py 16 1.200315 1 C py
51 -1.046205 2 Cl s 125 1.005113 4 Cl s
53 0.827141 2 Cl py 127 0.693095 4 Cl py
52 -0.563167 2 Cl px 161 0.558500 5 Br py
126 0.541167 4 Cl px 155 0.480487 5 Br py
Vector 57 Occ=0.000000D+00 E= 6.644533D-02
MO Center= 5.4D-01, 1.1D-04, 1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.405462 1 C s 147 -4.187187 5 Br s
51 -3.262187 2 Cl s 88 -3.264032 3 Cl s
125 -3.262999 4 Cl s 163 2.039583 5 Br px
10 -1.024834 1 C s 52 -0.982138 2 Cl px
89 -0.982143 3 Cl px 126 -0.982188 4 Cl px
Vector 58 Occ=0.000000D+00 E= 7.090347D-02
MO Center= -3.5D-01, 5.9D-03, 5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.188502 3 Cl s 51 -1.294585 2 Cl s
17 1.106157 1 C pz 125 -0.895835 4 Cl s
127 0.559206 4 Cl py 54 0.514262 2 Cl pz
16 0.485575 1 C py 87 0.473633 3 Cl pz
123 -0.436472 4 Cl py 49 0.356051 2 Cl py
Vector 59 Occ=0.000000D+00 E= 7.090406D-02
MO Center= -3.5D-01, -5.7D-03, -5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.009194 4 Cl s 51 -1.778909 2 Cl s
16 1.103874 1 C py 90 0.673881 3 Cl py
17 -0.485194 1 C pz 54 -0.456912 2 Cl pz
124 -0.450711 4 Cl pz 86 -0.441292 3 Cl py
128 0.404560 4 Cl pz 50 0.341786 2 Cl pz
Vector 60 Occ=0.000000D+00 E= 9.019424D-02
MO Center= -2.6D-01, 8.2D-05, 8.1D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.331630 1 C s 147 -10.827150 5 Br s
163 3.088172 5 Br px 15 2.992298 1 C px
51 -2.793355 2 Cl s 88 -2.794046 3 Cl s
125 -2.792914 4 Cl s 160 1.787719 5 Br px
53 1.596345 2 Cl py 91 -1.556415 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.998578D-02
MO Center= 1.3D-01, -6.6D-02, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.706334 2 Cl s 16 -7.853265 1 C py
88 -6.871540 3 Cl s 17 -4.673019 1 C pz
53 -2.472102 2 Cl py 91 -2.085341 3 Cl pz
125 -1.837699 4 Cl s 164 1.566620 5 Br py
128 1.186003 4 Cl pz 165 0.932209 5 Br pz
Vector 62 Occ=0.000000D+00 E= 9.998810D-02
MO Center= 1.3D-01, 6.6D-02, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.992735 4 Cl s 17 -7.852356 1 C pz
88 -6.086653 3 Cl s 16 4.671845 1 C py
51 -2.905807 2 Cl s 127 1.880992 4 Cl py
128 -1.704680 4 Cl pz 165 1.566585 5 Br pz
90 -1.389055 3 Cl py 91 -1.352034 3 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.091850D-01
MO Center= -1.0D+00, 2.2D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.883424 2 Cl s 16 -7.654131 1 C py
88 -7.241429 3 Cl s 17 -4.808849 1 C pz
52 2.554229 2 Cl px 89 -2.075129 3 Cl px
53 -1.895041 2 Cl py 91 -1.793940 3 Cl pz
125 -1.680585 4 Cl s 128 1.614095 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 1.091858D-01
MO Center= -1.0D+00, -2.2D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.308029 4 Cl s 17 -7.652260 1 C pz
88 -6.098910 3 Cl s 16 4.812419 1 C py
51 -3.217955 2 Cl s 126 2.672813 4 Cl px
54 2.029616 2 Cl pz 90 -1.870745 3 Cl py
89 -1.750149 3 Cl px 127 1.528251 4 Cl py
Vector 65 Occ=0.000000D+00 E= 1.113168D-01
MO Center= -8.4D-01, 4.5D-05, 1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.545228 1 C s 15 -13.031505 1 C px
51 -12.455621 2 Cl s 88 -12.433784 3 Cl s
125 -12.446046 4 Cl s 147 8.715719 5 Br s
53 3.913543 2 Cl py 91 -3.810902 3 Cl pz
128 2.958901 4 Cl pz 127 -2.696466 4 Cl py
Vector 66 Occ=0.000000D+00 E= 1.128040D-01
MO Center= -1.0D+00, -1.2D-03, -7.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.769206 2 Cl pz 90 1.728882 3 Cl py
127 -1.340737 4 Cl py 128 -1.220500 4 Cl pz
91 -0.548550 3 Cl pz 53 -0.388131 2 Cl py
50 -0.381312 2 Cl pz 86 -0.372023 3 Cl py
123 0.288828 4 Cl py 124 0.262733 4 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.261617D-01
MO Center= -8.4D-01, 2.1D-04, 1.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.067210 1 C s 15 5.605194 1 C px
51 -2.917683 2 Cl s 88 -2.913138 3 Cl s
125 -2.915424 4 Cl s 52 -2.001682 2 Cl px
89 -2.001415 3 Cl px 126 -2.001620 4 Cl px
146 -1.828413 5 Br s 35 0.905551 2 Cl s
Vector 68 Occ=0.000000D+00 E= 1.303202D-01
MO Center= -6.8D-01, 2.5D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.976404 2 Cl s 125 -3.446513 4 Cl s
53 -2.334064 2 Cl py 35 -1.898827 2 Cl s
127 -1.724198 4 Cl py 109 1.645289 4 Cl s
128 1.146398 4 Cl pz 90 -0.884683 3 Cl py
16 0.574584 1 C py 161 -0.540096 5 Br py
Vector 69 Occ=0.000000D+00 E= 1.303265D-01
MO Center= -6.8D-01, -2.5D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.289670 3 Cl s 125 -2.600911 4 Cl s
91 2.411983 3 Cl pz 72 -2.046868 3 Cl s
51 -1.678689 2 Cl s 128 1.570679 4 Cl pz
109 1.243166 4 Cl s 54 0.960638 2 Cl pz
35 0.802562 2 Cl s 53 0.792645 2 Cl py
Vector 70 Occ=0.000000D+00 E= 1.803472D-01
MO Center= 3.0D-01, -6.6D-02, -3.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.560007 3 Cl s 125 -3.988691 4 Cl s
186 -1.720508 5 Br dxz 72 -1.514159 3 Cl s
91 1.519968 3 Cl pz 17 1.326079 1 C pz
109 1.322602 4 Cl s 128 1.014938 4 Cl pz
127 -0.966277 4 Cl py 165 0.827207 5 Br pz
Vector 71 Occ=0.000000D+00 E= 1.803492D-01
MO Center= 3.0D-01, 6.6D-02, 3.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.938238 2 Cl s 125 -2.969086 4 Cl s
88 -1.968473 3 Cl s 185 1.720346 5 Br dxy
53 -1.693587 2 Cl py 35 -1.638213 2 Cl s
16 -1.328129 1 C py 109 0.985169 4 Cl s
52 0.832034 2 Cl px 164 -0.826929 5 Br py
Vector 72 Occ=0.000000D+00 E= 2.086363D-01
MO Center= 9.3D-01, 1.7D-05, -1.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 82.252640 1 C s 51 -23.098021 2 Cl s
88 -23.102052 3 Cl s 125 -23.100420 4 Cl s
147 -14.816771 5 Br s 53 5.609775 2 Cl py
91 -5.470187 3 Cl pz 128 4.247283 4 Cl pz
163 3.904132 5 Br px 127 -3.863817 4 Cl py
Vector 73 Occ=0.000000D+00 E= 2.214479D-01
MO Center= 1.4D+00, 1.7D-01, 4.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -14.709441 2 Cl s 16 13.532069 1 C py
125 7.783614 4 Cl s 88 6.912111 3 Cl s
53 2.888984 2 Cl py 17 2.467795 1 C pz
128 -2.059005 4 Cl pz 164 -1.909009 5 Br py
52 -1.831474 2 Cl px 91 1.750529 3 Cl pz
Vector 74 Occ=0.000000D+00 E= 2.214512D-01
MO Center= 1.4D+00, -1.7D-01, -4.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.529181 1 C pz 88 12.981866 3 Cl s
125 -12.483326 4 Cl s 16 -2.469163 1 C py
127 -2.310670 4 Cl py 91 2.271197 3 Cl pz
165 -1.908561 5 Br pz 89 1.616901 3 Cl px
126 -1.554504 4 Cl px 54 -1.513108 2 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.406155D-01
MO Center= 1.7D+00, 1.3D-04, 1.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 10.345151 5 Br s 14 -4.712649 1 C s
184 -4.354680 5 Br dxx 10 3.656936 1 C s
187 -2.648255 5 Br dyy 189 -2.648063 5 Br dzz
146 2.303568 5 Br s 178 -1.857074 5 Br dxx
11 1.770647 1 C px 145 -1.714617 5 Br s
Vector 76 Occ=0.000000D+00 E= 2.605313D-01
MO Center= 2.2D-02, 1.8D-04, 8.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.575893 1 C s 51 -16.421713 2 Cl s
88 -16.422621 3 Cl s 125 -16.420810 4 Cl s
147 -6.492945 5 Br s 160 5.303840 5 Br px
53 3.912322 2 Cl py 91 -3.814451 3 Cl pz
146 -3.203248 5 Br s 128 2.961708 4 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.796832D-01
MO Center= 2.3D-01, -1.6D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.440044 2 Cl s 16 -5.080057 1 C py
88 -3.885338 3 Cl s 125 -3.562841 4 Cl s
161 2.747366 5 Br py 53 -2.110274 2 Cl py
35 -2.044709 2 Cl s 155 1.786455 5 Br py
52 1.404486 2 Cl px 206 -1.348046 5 Br fyyy
Vector 78 Occ=0.000000D+00 E= 2.796836D-01
MO Center= 2.3D-01, 1.6D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.537968 4 Cl s 88 6.350525 3 Cl s
17 5.078992 1 C pz 162 -2.747938 5 Br pz
109 1.796269 4 Cl s 156 -1.786923 5 Br pz
72 -1.744728 3 Cl s 91 1.677484 3 Cl pz
127 -1.446045 4 Cl py 207 1.348369 5 Br fyyz
Vector 79 Occ=0.000000D+00 E= 3.147676D-01
MO Center= -1.9D-01, 1.1D-02, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.617340 1 C pz 88 3.610915 3 Cl s
162 -3.579737 5 Br pz 16 2.605547 1 C py
72 2.284654 3 Cl s 156 -2.261322 5 Br pz
51 -2.017220 2 Cl s 202 1.654691 5 Br fxxz
207 1.647062 5 Br fyyz 209 1.647059 5 Br fzzz
Vector 80 Occ=0.000000D+00 E= 3.147693D-01
MO Center= -1.9D-01, -1.1D-02, -6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.621025 1 C py 161 -3.580450 5 Br py
125 3.251564 4 Cl s 51 -3.014822 2 Cl s
17 -2.605239 1 C pz 155 -2.261565 5 Br py
109 2.054084 4 Cl s 35 -1.903295 2 Cl s
90 -1.679550 3 Cl py 201 1.654806 5 Br fxxy
Vector 81 Occ=0.000000D+00 E= 3.310982D-01
MO Center= 6.4D-01, -2.4D-04, -2.5D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.776903 5 Br s 160 -4.807918 5 Br px
10 -4.298346 1 C s 14 -2.062061 1 C s
184 1.912920 5 Br dxx 146 1.890675 5 Br s
187 -1.887283 5 Br dyy 189 -1.887204 5 Br dzz
11 -1.812592 1 C px 163 -1.506047 5 Br px
Vector 82 Occ=0.000000D+00 E= 3.530250D-01
MO Center= -7.0D-01, 3.0D-04, 4.5D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.344559 1 C s 51 -9.198286 2 Cl s
88 -9.198999 3 Cl s 125 -9.198408 4 Cl s
15 -8.957560 1 C px 11 2.924281 1 C px
53 2.572635 2 Cl py 91 -2.508041 3 Cl pz
160 2.214933 5 Br px 147 2.095137 5 Br s
Vector 83 Occ=0.000000D+00 E= 3.666555D-01
MO Center= -1.0D+00, 5.3D-03, 7.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.834436 1 C s 10 15.329442 1 C s
88 -6.929328 3 Cl s 51 -6.883419 2 Cl s
125 -6.897211 4 Cl s 160 4.276385 5 Br px
6 -4.213038 1 C s 146 -4.022061 5 Br s
35 -2.928681 2 Cl s 72 -2.908456 3 Cl s
Vector 84 Occ=0.000000D+00 E= 3.673269D-01
MO Center= -8.4D-01, 1.4D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.968495 1 C py 51 -4.418194 2 Cl s
125 3.642474 4 Cl s 35 1.907469 2 Cl s
53 1.703151 2 Cl py 49 -1.589975 2 Cl py
109 -1.596925 4 Cl s 12 -1.561006 1 C py
128 -1.542799 4 Cl pz 124 1.204903 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.673336D-01
MO Center= -8.4D-01, -1.5D-01, -2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.970044 1 C pz 88 4.623915 3 Cl s
125 -3.005198 4 Cl s 72 -2.037973 3 Cl s
91 1.781927 3 Cl pz 51 -1.713927 2 Cl s
87 -1.667410 3 Cl pz 13 -1.562065 1 C pz
127 -1.404669 4 Cl py 109 1.279329 4 Cl s
Vector 86 Occ=0.000000D+00 E= 3.741403D-01
MO Center= -8.2D-01, 5.1D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.533463 2 Cl s 16 3.306309 1 C py
125 2.237628 4 Cl s 12 -1.533147 1 C py
35 1.348951 2 Cl s 52 -1.275246 2 Cl px
88 1.280586 3 Cl s 109 -0.859987 4 Cl s
48 0.835579 2 Cl px 126 0.810241 4 Cl px
Vector 87 Occ=0.000000D+00 E= 3.741449D-01
MO Center= -8.2D-01, -5.1D-01, -2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.323366 3 Cl s 17 3.302797 1 C pz
125 -2.783297 4 Cl s 13 -1.531682 1 C pz
72 -1.275433 3 Cl s 89 1.203834 3 Cl px
109 1.061437 4 Cl s 126 -1.004556 4 Cl px
85 -0.789310 3 Cl px 127 -0.744634 4 Cl py
Vector 88 Occ=0.000000D+00 E= 3.870302D-01
MO Center= -1.1D+00, -2.6D-04, -2.0D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.830460 2 Cl pz 90 0.810298 3 Cl py
50 -0.707960 2 Cl pz 86 -0.690085 3 Cl py
63 0.631463 2 Cl dxz 127 -0.629283 4 Cl py
99 0.616004 3 Cl dxy 128 -0.571875 4 Cl pz
123 0.536298 4 Cl py 124 0.487202 4 Cl pz
Vector 89 Occ=0.000000D+00 E= 3.996262D-01
MO Center= -8.0D-01, -9.8D-02, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.745566 1 C py 86 -1.487270 3 Cl py
125 1.016456 4 Cl s 51 -1.002470 2 Cl s
161 -0.840846 5 Br py 50 0.787666 2 Cl pz
109 0.760272 4 Cl s 35 -0.749629 2 Cl s
12 0.730015 1 C py 122 0.674225 4 Cl px
Vector 90 Occ=0.000000D+00 E= 3.996272D-01
MO Center= -8.0D-01, 9.8D-02, 3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.744438 1 C pz 50 -1.306924 2 Cl pz
88 1.163745 3 Cl s 123 -1.021114 4 Cl py
124 -0.901756 4 Cl pz 72 0.871171 3 Cl s
162 -0.840442 5 Br pz 85 0.772573 3 Cl px
13 0.729787 1 C pz 89 -0.680733 3 Cl px
Vector 91 Occ=0.000000D+00 E= 4.046189D-01
MO Center= -9.0D-01, -2.6D-04, -3.3D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.996949 2 Cl pz 90 0.972535 3 Cl py
50 -0.885341 2 Cl pz 86 -0.864486 3 Cl py
127 -0.754918 4 Cl py 128 -0.686826 4 Cl pz
123 0.670348 4 Cl py 124 0.610590 4 Cl pz
63 -0.565705 2 Cl dxz 99 -0.551491 3 Cl dxy
Vector 92 Occ=0.000000D+00 E= 4.053216D-01
MO Center= -1.6D+00, 1.2D-04, 1.6D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.804479 1 C s 15 -3.043724 1 C px
35 -2.042096 2 Cl s 72 -2.041472 3 Cl s
109 -2.041803 4 Cl s 10 -1.750112 1 C s
51 -1.508986 2 Cl s 88 -1.510393 3 Cl s
125 -1.509738 4 Cl s 147 1.483505 5 Br s
Vector 93 Occ=0.000000D+00 E= 4.262617D-01
MO Center= -1.1D+00, 8.3D-02, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.132353 3 Cl s 51 -3.670299 2 Cl s
72 -1.473227 3 Cl s 35 1.307306 2 Cl s
87 1.158722 3 Cl pz 85 1.130007 3 Cl px
49 1.050753 2 Cl py 48 -1.003220 2 Cl px
13 0.965591 1 C pz 91 0.917278 3 Cl pz
Vector 94 Occ=0.000000D+00 E= 4.262637D-01
MO Center= -1.1D+00, -8.3D-02, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.505170 4 Cl s 51 -2.655161 2 Cl s
88 -1.850188 3 Cl s 109 -1.605392 4 Cl s
122 1.231667 4 Cl px 124 -0.994357 4 Cl pz
12 0.965388 1 C py 123 0.957945 4 Cl py
35 0.945773 2 Cl s 161 0.910162 5 Br py
Vector 95 Occ=0.000000D+00 E= 4.485080D-01
MO Center= -6.4D-01, 5.1D-02, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.951445 3 Cl py 48 -0.848258 2 Cl px
122 0.801638 4 Cl px 201 0.673267 5 Br fxxy
185 -0.647598 5 Br dxy 124 0.615169 4 Cl pz
155 -0.584736 5 Br py 12 -0.567265 1 C py
52 0.556325 2 Cl px 50 -0.524757 2 Cl pz
Vector 96 Occ=0.000000D+00 E= 4.485095D-01
MO Center= -6.4D-01, -5.1D-02, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.952810 3 Cl px 50 0.835708 2 Cl pz
123 0.770912 4 Cl py 202 0.673253 5 Br fxxz
186 -0.647769 5 Br dxz 89 -0.624778 3 Cl px
156 -0.584764 5 Br pz 13 -0.566983 1 C pz
122 -0.517007 4 Cl px 180 0.474830 5 Br dxz
Vector 97 Occ=0.000000D+00 E= 4.652458D-01
MO Center= 1.8D-01, -1.9D-05, -1.1D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.191030 1 C s 147 -15.424456 5 Br s
51 -6.377527 2 Cl s 88 -6.381540 3 Cl s
125 -6.379419 4 Cl s 160 5.640570 5 Br px
35 -5.080614 2 Cl s 72 -5.080110 3 Cl s
109 -5.080180 4 Cl s 15 3.146276 1 C px
Vector 98 Occ=0.000000D+00 E= 4.868640D-01
MO Center= 6.2D-02, 1.6D-01, 5.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.960288 2 Cl s 125 -5.981550 4 Cl s
35 -5.177753 2 Cl s 109 5.197388 4 Cl s
16 -4.088556 1 C py 34 2.026654 2 Cl s
108 -2.034323 4 Cl s 161 1.511675 5 Br py
185 -1.412167 5 Br dxy 64 1.364478 2 Cl dyy
Vector 99 Occ=0.000000D+00 E= 4.868693D-01
MO Center= 6.2D-02, -1.6D-01, -5.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 6.891510 3 Cl s 72 -5.990738 3 Cl s
17 4.086113 1 C pz 51 -3.466264 2 Cl s
125 -3.427068 4 Cl s 35 3.011492 2 Cl s
109 2.977987 4 Cl s 71 2.344809 3 Cl s
103 1.578338 3 Cl dzz 162 -1.511289 5 Br pz
Vector 100 Occ=0.000000D+00 E= 5.656912D-01
MO Center= -8.3D-01, -3.1D-01, -2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092243 3 Cl s 109 -3.712257 4 Cl s
88 -2.593207 3 Cl s 125 1.888498 4 Cl s
71 -1.816123 3 Cl s 186 1.820656 5 Br dxz
162 -1.670775 5 Br pz 35 -1.379727 2 Cl s
91 -1.326483 3 Cl pz 108 1.323958 4 Cl s
Vector 101 Occ=0.000000D+00 E= 5.656962D-01
MO Center= -8.3D-01, 3.1D-01, 2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.083259 2 Cl s 109 -3.737069 4 Cl s
51 -2.586266 2 Cl s 125 1.903071 4 Cl s
34 -1.812927 2 Cl s 185 -1.819782 5 Br dxy
161 1.670786 5 Br py 53 1.342392 2 Cl py
72 -1.347045 3 Cl s 108 1.332838 4 Cl s
Vector 102 Occ=0.000000D+00 E= 5.764646D-01
MO Center= 1.1D+00, -5.3D-02, -9.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.140863 1 C pz 88 7.093648 3 Cl s
125 -4.196056 4 Cl s 51 -2.888325 2 Cl s
186 2.379594 5 Br dxz 13 1.931554 1 C pz
16 1.469281 1 C py 72 1.454730 3 Cl s
180 -1.286759 5 Br dxz 165 -1.181261 5 Br pz
Vector 103 Occ=0.000000D+00 E= 5.764672D-01
MO Center= 1.1D+00, 5.4D-02, 9.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.142713 1 C py 51 -6.517179 2 Cl s
125 5.765681 4 Cl s 185 2.380474 5 Br dxy
12 1.932108 1 C py 17 -1.469459 1 C pz
35 -1.340290 2 Cl s 179 -1.287153 5 Br dxy
109 1.183883 4 Cl s 164 -1.181560 5 Br py
Vector 104 Occ=0.000000D+00 E= 5.920436D-01
MO Center= -2.0D-01, 1.3D-04, 2.2D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.514579 1 C s 51 -10.885443 2 Cl s
88 -10.877546 3 Cl s 125 -10.882555 4 Cl s
147 -8.382126 5 Br s 160 6.129735 5 Br px
10 -3.574659 1 C s 146 -3.491813 5 Br s
35 3.161538 2 Cl s 72 3.159156 3 Cl s
Vector 105 Occ=0.000000D+00 E= 5.975573D-01
MO Center= -8.8D-01, -1.8D-04, -1.9D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.280194 2 Cl pz 86 1.248468 3 Cl py
54 -0.979574 2 Cl pz 123 -0.968875 4 Cl py
90 -0.955395 3 Cl py 124 -0.882011 4 Cl pz
127 0.742183 4 Cl py 128 0.674118 4 Cl pz
65 -0.619505 2 Cl dyz 102 0.555445 3 Cl dyz
Vector 106 Occ=0.000000D+00 E= 5.991469D-01
MO Center= 8.2D-01, 5.9D-02, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.520955 2 Cl s 125 -5.354898 4 Cl s
16 -3.864782 1 C py 188 -1.466597 5 Br dyz
182 1.370939 5 Br dyz 35 -1.328893 2 Cl s
52 1.332651 2 Cl px 109 1.288715 4 Cl s
126 -1.292597 4 Cl px 17 1.121753 1 C pz
Vector 107 Occ=0.000000D+00 E= 5.991585D-01
MO Center= 8.2D-01, -5.9D-02, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 6.278260 3 Cl s 17 3.863128 1 C pz
125 -3.279896 4 Cl s 51 -2.992880 2 Cl s
72 -1.509751 3 Cl s 89 1.515674 3 Cl px
16 1.121828 1 C py 188 -1.101997 5 Br dyz
91 1.077508 3 Cl pz 182 1.030129 5 Br dyz
Vector 108 Occ=0.000000D+00 E= 6.274588D-01
MO Center= 1.6D+00, -2.5D-05, -3.5D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.624599 1 C s 14 -13.023616 1 C s
51 4.589257 2 Cl s 88 4.590736 3 Cl s
125 4.589932 4 Cl s 6 -3.954851 1 C s
11 3.294554 1 C px 184 -3.240661 5 Br dxx
35 -2.441996 2 Cl s 72 -2.442103 3 Cl s
Vector 109 Occ=0.000000D+00 E= 6.907518D-01
MO Center= -2.1D-01, 2.1D-05, -8.6D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.585484 1 C s 14 12.380745 1 C s
160 10.010023 5 Br px 6 -5.546811 1 C s
184 -4.801029 5 Br dxx 146 -3.627840 5 Br s
147 -3.014827 5 Br s 24 -2.923819 1 C dxx
27 -2.921907 1 C dyy 29 -2.921918 1 C dzz
Vector 110 Occ=0.000000D+00 E= 7.205567D-01
MO Center= 3.4D-01, -8.0D-02, -9.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.677670 3 Cl s 88 -5.478120 3 Cl s
17 -3.889527 1 C pz 109 -3.880304 4 Cl s
125 3.744516 4 Cl s 71 -2.137844 3 Cl s
35 -1.800018 2 Cl s 51 1.737316 2 Cl s
91 -1.697007 3 Cl pz 13 1.504492 1 C pz
Vector 111 Occ=0.000000D+00 E= 7.205700D-01
MO Center= 3.4D-01, 8.1D-02, 9.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.519303 2 Cl s 51 -5.325936 2 Cl s
109 -4.316863 4 Cl s 125 4.165411 4 Cl s
16 3.889846 1 C py 34 -2.078161 2 Cl s
53 1.690684 2 Cl py 108 1.625539 4 Cl s
12 -1.504355 1 C py 204 -1.390694 5 Br fxyz
Vector 112 Occ=0.000000D+00 E= 7.349792D-01
MO Center= 6.7D-01, -2.3D-04, -2.8D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -11.873392 1 C s 10 11.432856 1 C s
147 3.285495 5 Br s 51 3.040302 2 Cl s
88 3.044848 3 Cl s 125 3.042116 4 Cl s
6 -2.658477 1 C s 11 2.005227 1 C px
35 -1.946412 2 Cl s 72 -1.951065 3 Cl s
Vector 113 Occ=0.000000D+00 E= 7.432759D-01
MO Center= 1.3D+00, -1.6D-05, -4.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 2.007383 5 Br fyyz 208 1.506245 5 Br fyzz
209 -0.669092 5 Br fzzz 206 -0.502148 5 Br fyyy
50 -0.397165 2 Cl pz 86 -0.387390 3 Cl py
123 0.300964 4 Cl py 124 0.273305 4 Cl pz
197 -0.220211 5 Br fyyz 54 0.208972 2 Cl pz
Vector 114 Occ=0.000000D+00 E= 8.045311D-01
MO Center= -9.5D-01, -1.7D-03, -2.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.933935 1 C s 35 -8.068770 2 Cl s
72 -8.087418 3 Cl s 109 -8.074773 4 Cl s
14 -5.574556 1 C s 6 -4.329262 1 C s
11 -3.708281 1 C px 146 -2.688109 5 Br s
34 2.580078 2 Cl s 71 2.588712 3 Cl s
Vector 115 Occ=0.000000D+00 E= 8.071922D-01
MO Center= 9.0D-02, -1.4D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.057574 3 Cl s 156 3.091518 5 Br pz
109 -2.482232 4 Cl s 202 -2.330033 5 Br fxxz
71 -1.836706 3 Cl s 35 -1.635679 2 Cl s
153 1.597362 5 Br pz 162 1.338983 5 Br pz
207 -1.301931 5 Br fyyz 209 -1.303134 5 Br fzzz
Vector 116 Occ=0.000000D+00 E= 8.072007D-01
MO Center= 9.0D-02, 1.4D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.784914 2 Cl s 109 -3.276414 4 Cl s
155 -3.091603 5 Br py 201 2.330401 5 Br fxxy
34 -1.709492 2 Cl s 152 -1.597411 5 Br py
108 1.482277 4 Cl s 161 -1.339065 5 Br py
206 1.302619 5 Br fyyy 208 1.303491 5 Br fyzz
Vector 117 Occ=0.000000D+00 E= 8.409722D-01
MO Center= 8.6D-01, 1.1D-04, 1.2D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.698251 1 C s 10 11.639092 1 C s
146 7.407062 5 Br s 147 4.318747 5 Br s
178 -4.257599 5 Br dxx 51 -4.209984 2 Cl s
88 -4.210872 3 Cl s 125 -4.210113 4 Cl s
184 -4.053518 5 Br dxx 145 -3.795491 5 Br s
Vector 118 Occ=0.000000D+00 E= 8.962190D-01
MO Center= 7.0D-01, 1.7D-01, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.368914 2 Cl s 109 -5.380590 4 Cl s
155 3.709244 5 Br py 204 2.374176 5 Br fxyz
201 -2.308721 5 Br fxxy 34 -2.296490 2 Cl s
12 -2.228548 1 C py 108 1.940115 4 Cl s
152 1.917522 5 Br py 206 -1.628077 5 Br fyyy
Vector 119 Occ=0.000000D+00 E= 8.962433D-01
MO Center= 7.0D-01, -1.7D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.783896 3 Cl s 109 -4.247325 4 Cl s
156 -3.710182 5 Br pz 35 -2.534695 2 Cl s
71 -2.446209 3 Cl s 202 2.309275 5 Br fxxz
204 2.269220 5 Br fxyz 13 2.228140 1 C pz
153 -1.918021 5 Br pz 207 1.628582 5 Br fyyz
Vector 120 Occ=0.000000D+00 E= 9.524990D-01
MO Center= 9.9D-01, -2.9D-06, 7.2D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.963277 1 C s 146 -13.723565 5 Br s
147 -10.786802 5 Br s 10 9.104619 1 C s
160 5.536831 5 Br px 154 5.051255 5 Br px
145 3.823076 5 Br s 51 -3.501442 2 Cl s
88 -3.503803 3 Cl s 125 -3.499793 4 Cl s
Vector 121 Occ=0.000000D+00 E= 9.579732D-01
MO Center= 1.3D+00, 7.8D-03, 3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 8.536742 5 Br pz 162 5.202574 5 Br pz
207 -5.088451 5 Br fyyz 209 -5.088027 5 Br fzzz
153 4.506689 5 Br pz 17 -4.141975 1 C pz
88 -3.456308 3 Cl s 202 -3.449570 5 Br fxxz
155 3.172704 5 Br py 192 -2.521883 5 Br fxxz
Vector 122 Occ=0.000000D+00 E= 9.579844D-01
MO Center= 1.3D+00, -7.8D-03, -3.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.537108 5 Br py 161 5.202963 5 Br py
206 -5.088282 5 Br fyyy 208 -5.088521 5 Br fyzz
152 4.506878 5 Br py 16 -4.144316 1 C py
201 -3.449892 5 Br fxxy 156 -3.172625 5 Br pz
125 -3.079822 4 Cl s 51 2.916552 2 Cl s
Vector 123 Occ=0.000000D+00 E= 9.979696D-01
MO Center= -1.3D-01, 2.5D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.575987 1 C pz 72 3.323304 3 Cl s
109 -2.453135 4 Cl s 202 -2.129716 5 Br fxxz
186 1.996504 5 Br dxz 17 1.364188 1 C pz
162 -1.246024 5 Br pz 65 1.015160 2 Cl dyz
123 -0.879256 4 Cl py 35 -0.868790 2 Cl s
Vector 124 Occ=0.000000D+00 E= 9.979886D-01
MO Center= -1.3D-01, -2.5D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.576102 1 C py 35 -3.335165 2 Cl s
109 2.421060 4 Cl s 201 -2.129267 5 Br fxxy
185 1.996566 5 Br dxy 16 1.365645 1 C py
161 -1.246523 5 Br py 72 0.914909 3 Cl s
102 -0.899168 3 Cl dyz 124 -0.875988 4 Cl pz
Vector 125 Occ=0.000000D+00 E= 1.061946D+00
MO Center= 9.3D-01, -7.3D-05, -1.0D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.834711 1 C s 160 12.396822 5 Br px
51 -8.705596 2 Cl s 88 -8.707957 3 Cl s
125 -8.706520 4 Cl s 147 -8.417449 5 Br s
154 7.830296 5 Br px 203 -7.321072 5 Br fxyy
205 -7.320944 5 Br fxzz 184 -5.126348 5 Br dxx
Vector 126 Occ=0.000000D+00 E= 1.116517D+00
MO Center= 3.9D-01, 1.4D-05, 4.2D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.434762 1 C s 154 4.233228 5 Br px
11 3.917577 1 C px 51 -3.607756 2 Cl s
88 -3.608294 3 Cl s 125 -3.607972 4 Cl s
146 -3.359764 5 Br s 15 -2.592316 1 C px
10 -2.459786 1 C s 151 2.210023 5 Br px
Vector 127 Occ=0.000000D+00 E= 1.159252D+00
MO Center= 3.0D-01, 1.2D-02, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -4.567276 5 Br fxxy 12 4.314952 1 C py
155 2.771252 5 Br py 35 -2.006046 2 Cl s
28 1.794794 1 C dyz 109 1.628311 4 Cl s
25 1.583767 1 C dxy 152 1.492873 5 Br py
16 -1.459374 1 C py 179 1.303939 5 Br dxy
Vector 128 Occ=0.000000D+00 E= 1.159263D+00
MO Center= 3.0D-01, -1.2D-02, -1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -4.567866 5 Br fxxz 13 4.312563 1 C pz
156 2.770911 5 Br pz 72 2.094812 3 Cl s
28 -1.833034 1 C dyz 26 1.585261 1 C dxz
153 1.492697 5 Br pz 17 -1.458144 1 C pz
109 -1.373838 4 Cl s 180 1.304209 5 Br dxz
Vector 129 Occ=0.000000D+00 E= 1.218444D+00
MO Center= -2.6D-01, -2.8D-02, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.345640 3 Cl s 13 3.329664 1 C pz
26 -3.077862 1 C dxz 109 -2.596216 4 Cl s
88 -2.308459 3 Cl s 17 -2.014407 1 C pz
28 -1.865128 1 C dyz 202 1.874449 5 Br fxxz
35 -1.750159 2 Cl s 125 1.379902 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.218467D+00
MO Center= -2.6D-01, 2.8D-02, 4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.006778 2 Cl s 109 -3.518409 4 Cl s
12 -3.328200 1 C py 25 3.078994 1 C dxy
51 -2.129127 2 Cl s 28 -2.083615 1 C dyz
16 2.013437 1 C py 125 1.868967 4 Cl s
201 -1.876639 5 Br fxxy 49 -1.256382 2 Cl py
Vector 131 Occ=0.000000D+00 E= 1.287271D+00
MO Center= 5.2D-01, 5.6D-05, 5.3D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.049513 1 C s 11 7.818852 1 C px
178 -5.963366 5 Br dxx 200 4.610375 5 Br fxxx
160 3.666438 5 Br px 15 -3.591047 1 C px
184 -3.425534 5 Br dxx 146 2.539245 5 Br s
181 -2.405286 5 Br dyy 183 -2.405290 5 Br dzz
Vector 132 Occ=0.000000D+00 E= 1.465766D+00
MO Center= -4.7D-01, 2.4D-05, 3.7D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.449900 1 C s 14 -13.129287 1 C s
146 -9.983680 5 Br s 6 -5.487559 1 C s
27 -5.051436 1 C dyy 29 -5.051109 1 C dzz
24 -5.000858 1 C dxx 178 3.525025 5 Br dxx
51 3.091375 2 Cl s 88 3.092396 3 Cl s
Vector 133 Occ=0.000000D+00 E= 1.682643D+00
MO Center= -9.8D-01, 1.5D-01, 8.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.665964 4 Cl s 35 10.796464 2 Cl s
125 3.958170 4 Cl s 135 3.720139 4 Cl dxx
140 3.738203 4 Cl dzz 138 3.688027 4 Cl dyy
51 -3.663368 2 Cl s 61 -3.442829 2 Cl dxx
64 -3.450655 2 Cl dyy 66 -3.422037 2 Cl dzz
Vector 134 Occ=0.000000D+00 E= 1.682646D+00
MO Center= -9.8D-01, -1.5D-01, -8.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.969620 3 Cl s 35 -7.237388 2 Cl s
109 -5.729278 4 Cl s 88 -4.399949 3 Cl s
103 -4.158062 3 Cl dzz 98 -4.135853 3 Cl dxx
101 -4.098109 3 Cl dyy 51 2.455475 2 Cl s
64 2.338438 2 Cl dyy 61 2.307931 2 Cl dxx
Vector 135 Occ=0.000000D+00 E= 1.701325D+00
MO Center= -1.5D-01, -1.0D-05, 2.6D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 39.486945 5 Br s 145 -11.937023 5 Br s
181 -11.292271 5 Br dyy 183 -11.292197 5 Br dzz
178 -10.700177 5 Br dxx 10 9.270985 1 C s
35 -7.102049 2 Cl s 72 -7.099667 3 Cl s
109 -7.103022 4 Cl s 14 -6.420019 1 C s
Vector 136 Occ=0.000000D+00 E= 1.829359D+00
MO Center= 1.0D+00, -1.9D-05, 3.4D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 56.342799 5 Br s 145 -17.385400 5 Br s
178 -16.600165 5 Br dxx 181 -16.101114 5 Br dyy
183 -16.101172 5 Br dzz 147 11.665973 5 Br s
187 -9.182397 5 Br dyy 189 -9.182352 5 Br dzz
184 -8.557032 5 Br dxx 10 -7.286406 1 C s
Vector 137 Occ=0.000000D+00 E= 1.897962D+00
MO Center= 1.3D+00, 3.1D-02, -2.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.990555 2 Cl s 51 -1.902789 2 Cl s
72 -1.900496 3 Cl s 88 1.817199 3 Cl s
193 -1.689756 5 Br fxyy 195 1.690207 5 Br fxzz
203 1.248589 5 Br fxyy 205 -1.248267 5 Br fxzz
181 -1.103993 5 Br dyy 183 1.103323 5 Br dzz
Vector 138 Occ=0.000000D+00 E= 1.897963D+00
MO Center= 1.3D+00, -3.1D-02, 2.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.380040 5 Br fxyz 204 -2.496926 5 Br fxyz
109 2.246536 4 Cl s 182 2.207313 5 Br dyz
125 -2.147691 4 Cl s 176 -2.120294 5 Br dyz
72 -1.200546 3 Cl s 88 1.147633 3 Cl s
35 -1.046209 2 Cl s 51 1.000378 2 Cl s
Vector 139 Occ=0.000000D+00 E= 1.921014D+00
MO Center= 1.5D+00, -3.0D-05, -2.4D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.729505 5 Br fyyz 198 2.048346 5 Br fyzz
207 -1.829355 5 Br fyyz 208 -1.372780 5 Br fyzz
199 -0.909974 5 Br fzzz 196 -0.682832 5 Br fyyy
209 0.609656 5 Br fzzz 206 0.457532 5 Br fyyy
57 0.145531 2 Cl dxz 93 0.141903 3 Cl dxy
Vector 140 Occ=0.000000D+00 E= 1.942350D+00
MO Center= 1.4D+00, 3.0D-05, 7.9D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.802843 1 C s 147 -3.087060 5 Br s
198 2.678903 5 Br fyzz 10 2.289170 1 C s
146 -2.134507 5 Br s 197 -2.009970 5 Br fyyz
51 -1.934986 2 Cl s 88 -1.936275 3 Cl s
125 -1.936029 4 Cl s 208 -1.874654 5 Br fyzz
Vector 141 Occ=0.000000D+00 E= 1.955882D+00
MO Center= 1.5D+00, 6.7D-02, -7.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.872826 2 Cl s 88 -3.819525 3 Cl s
16 -2.959546 1 C py 17 -2.629789 1 C pz
155 -1.877692 5 Br py 193 -1.697453 5 Br fxyy
195 1.697940 5 Br fxzz 156 -1.668993 5 Br pz
179 1.279294 5 Br dxy 203 1.261102 5 Br fxyy
Vector 142 Occ=0.000000D+00 E= 1.955886D+00
MO Center= 1.5D+00, -6.7D-02, 7.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.441134 4 Cl s 194 3.395597 5 Br fxyz
17 -2.959174 1 C pz 16 2.630263 1 C py
204 -2.522180 5 Br fxyz 88 -2.265214 3 Cl s
51 -2.176510 2 Cl s 156 -1.877641 5 Br pz
182 -1.777548 5 Br dyz 155 1.668279 5 Br py
Vector 143 Occ=0.000000D+00 E= 1.979986D+00
MO Center= 1.2D+00, 9.8D-03, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -3.439815 5 Br fxxz 192 3.185436 5 Br fxxz
72 1.561756 3 Cl s 13 1.525053 1 C pz
197 -0.992236 5 Br fyyz 199 -0.992080 5 Br fzzz
109 -0.954649 4 Cl s 180 0.880299 5 Br dxz
194 -0.817083 5 Br fxyz 156 0.678194 5 Br pz
Vector 144 Occ=0.000000D+00 E= 1.979992D+00
MO Center= 1.2D+00, -9.8D-03, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.440097 5 Br fxxy 191 3.185544 5 Br fxxy
12 1.525243 1 C py 35 -1.453031 2 Cl s
109 1.252642 4 Cl s 196 -0.992322 5 Br fyyy
198 -0.992276 5 Br fyzz 179 0.880062 5 Br dxy
194 0.883743 5 Br fxyz 155 0.678669 5 Br py
Vector 145 Occ=0.000000D+00 E= 2.001334D+00
MO Center= 1.2D+00, -5.0D-04, -2.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.519867 5 Br py 152 2.606160 5 Br py
179 -2.591795 5 Br dxy 173 2.089810 5 Br dxy
194 -1.955215 5 Br fxyz 156 -1.577717 5 Br pz
204 1.524637 5 Br fxyz 158 -1.488351 5 Br py
196 -1.450058 5 Br fyyy 198 -1.449903 5 Br fyzz
Vector 146 Occ=0.000000D+00 E= 2.001341D+00
MO Center= 1.2D+00, 5.5D-04, 2.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.519075 5 Br pz 153 2.605710 5 Br pz
180 -2.591305 5 Br dxz 174 2.089412 5 Br dxz
155 1.577766 5 Br py 159 -1.488097 5 Br pz
197 -1.450256 5 Br fyyz 199 -1.449911 5 Br fzzz
186 1.404907 5 Br dxz 194 1.312914 5 Br fxyz
Vector 147 Occ=0.000000D+00 E= 2.061292D+00
MO Center= 1.3D+00, 2.2D-05, 1.2D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.480305 5 Br s 178 -5.219049 5 Br dxx
147 4.851283 5 Br s 14 4.403506 1 C s
145 -2.972123 5 Br s 154 2.954951 5 Br px
10 -2.803844 1 C s 51 -2.500147 2 Cl s
88 -2.500300 3 Cl s 125 -2.500234 4 Cl s
Vector 148 Occ=0.000000D+00 E= 2.094629D+00
MO Center= 4.2D-01, -3.0D-05, -4.9D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.451408 5 Br s 10 -7.227010 1 C s
14 -6.438900 1 C s 181 -5.679262 5 Br dyy
183 -5.679350 5 Br dzz 145 -5.599983 5 Br s
147 3.879345 5 Br s 178 -3.877805 5 Br dxx
160 -3.372252 5 Br px 187 -2.805408 5 Br dyy
Vector 149 Occ=0.000000D+00 E= 2.155477D+00
MO Center= -9.8D-01, 2.0D-04, 1.5D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.190549 2 Cl pz 83 -1.160506 3 Cl py
44 1.092205 2 Cl pz 80 1.064648 3 Cl py
120 0.901296 4 Cl py 50 0.878601 2 Cl pz
86 0.856436 3 Cl py 117 -0.826820 4 Cl py
121 0.819706 4 Cl pz 118 -0.752027 4 Cl pz
Vector 150 Occ=0.000000D+00 E= 2.170458D+00
MO Center= -8.9D-01, -1.0D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.050937 5 Br pz 153 2.319715 5 Br pz
202 -1.404705 5 Br fxxz 159 -1.355749 5 Br pz
192 -1.357703 5 Br fxxz 207 -1.329090 5 Br fyyz
209 -1.329095 5 Br fzzz 84 -1.129879 3 Cl pz
155 1.087709 5 Br py 197 -1.087954 5 Br fyyz
Vector 151 Occ=0.000000D+00 E= 2.170464D+00
MO Center= -8.9D-01, 1.0D-01, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.050090 5 Br py 152 2.319226 5 Br py
201 -1.404614 5 Br fxxy 158 -1.355465 5 Br py
191 -1.357496 5 Br fxxy 206 -1.328856 5 Br fyyy
208 -1.328817 5 Br fyzz 46 -1.108444 2 Cl py
156 -1.087850 5 Br pz 196 -1.087701 5 Br fyyy
Vector 152 Occ=0.000000D+00 E= 2.185029D+00
MO Center= -1.4D-01, -1.8D-04, -1.9D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.975161 1 C s 154 11.730904 5 Br px
146 -11.105561 5 Br s 151 6.711057 5 Br px
147 -6.034489 5 Br s 160 5.734938 5 Br px
203 -5.617317 5 Br fxyy 205 -5.617096 5 Br fxzz
190 -4.014029 5 Br fxxx 157 -3.990017 5 Br px
Vector 153 Occ=0.000000D+00 E= 2.217527D+00
MO Center= -8.7D-01, 4.2D-01, 3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 5.010878 5 Br pz 153 2.870888 5 Br pz
202 -1.903564 5 Br fxxz 159 -1.679945 5 Br pz
207 -1.583621 5 Br fyyz 209 -1.583650 5 Br fzzz
192 -1.411679 5 Br fxxz 197 -1.401402 5 Br fyyz
199 -1.401364 5 Br fzzz 47 1.275077 2 Cl pz
Vector 154 Occ=0.000000D+00 E= 2.217541D+00
MO Center= -8.7D-01, -4.2D-01, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.010626 5 Br py 152 2.870741 5 Br py
201 -1.903648 5 Br fxxy 158 -1.679856 5 Br py
206 -1.583520 5 Br fyyy 208 -1.583570 5 Br fyzz
191 -1.411485 5 Br fxxy 196 -1.401346 5 Br fyyy
198 -1.401294 5 Br fyzz 83 1.228908 3 Cl py
Vector 155 Occ=0.000000D+00 E= 2.270512D+00
MO Center= 2.4D-01, -5.1D-02, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 16.161253 5 Br pz 153 9.252799 5 Br pz
207 -5.702125 5 Br fyyz 209 -5.702372 5 Br fzzz
159 -5.482107 5 Br pz 192 -5.261324 5 Br fxxz
202 -5.229999 5 Br fxxz 155 4.386102 5 Br py
197 -4.374350 5 Br fyyz 199 -4.374069 5 Br fzzz
Vector 156 Occ=0.000000D+00 E= 2.270526D+00
MO Center= 2.4D-01, 5.1D-02, 1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.158384 5 Br py 152 9.251142 5 Br py
206 -5.701295 5 Br fyyy 208 -5.701579 5 Br fyzz
158 -5.481122 5 Br py 191 -5.260374 5 Br fxxy
201 -5.229438 5 Br fxxy 156 -4.385303 5 Br pz
196 -4.373453 5 Br fyyy 198 -4.373155 5 Br fyzz
Vector 157 Occ=0.000000D+00 E= 2.273637D+00
MO Center= -9.9D-01, 2.4D-05, 1.1D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.065452 2 Cl dxz 93 1.038826 3 Cl dxy
130 -0.806772 4 Cl dxy 131 -0.733734 4 Cl dxz
63 -0.711462 2 Cl dxz 99 -0.693669 3 Cl dxy
136 0.538793 4 Cl dxy 137 0.489881 4 Cl dxz
197 -0.425585 5 Br fyyz 207 0.402880 5 Br fyyz
Vector 158 Occ=0.000000D+00 E= 2.292033D+00
MO Center= -8.7D-01, 5.3D-01, 4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.159744 5 Br py 152 3.529998 5 Br py
206 -2.239781 5 Br fyyy 208 -2.239718 5 Br fyzz
158 -2.102600 5 Br py 191 -1.972388 5 Br fxxy
16 -1.903982 1 C py 51 1.704859 2 Cl s
196 -1.674761 5 Br fyyy 198 -1.674829 5 Br fyzz
Vector 159 Occ=0.000000D+00 E= 2.292045D+00
MO Center= -8.7D-01, -5.3D-01, -4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 6.160969 5 Br pz 153 3.530708 5 Br pz
207 -2.240145 5 Br fyyz 209 -2.240064 5 Br fzzz
159 -2.103018 5 Br pz 192 -1.972593 5 Br fxxz
17 -1.903157 1 C pz 88 -1.692926 3 Cl s
197 -1.675082 5 Br fyyz 199 -1.675164 5 Br fzzz
Vector 160 Occ=0.000000D+00 E= 2.316675D+00
MO Center= 1.7D-01, 2.4D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.507909 5 Br py 152 10.045793 5 Br py
158 -5.951451 5 Br py 206 -5.820078 5 Br fyyy
208 -5.820147 5 Br fyzz 201 -5.756177 5 Br fxxy
196 -4.918629 5 Br fyyy 198 -4.918559 5 Br fyzz
191 -4.767404 5 Br fxxy 161 3.600813 5 Br py
Vector 161 Occ=0.000000D+00 E= 2.316686D+00
MO Center= 1.7D-01, -2.4D-01, -3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 17.504198 5 Br pz 153 10.043665 5 Br pz
159 -5.950172 5 Br pz 207 -5.818595 5 Br fyyz
209 -5.818713 5 Br fzzz 202 -5.755261 5 Br fxxz
197 -4.917713 5 Br fyyz 199 -4.917601 5 Br fzzz
192 -4.766073 5 Br fxxz 162 3.599836 5 Br pz
Vector 162 Occ=0.000000D+00 E= 2.335652D+00
MO Center= -8.4D-01, 3.2D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.413144 5 Br pz 57 1.258525 2 Cl dxz
192 -1.064660 5 Br fxxz 63 -0.967915 2 Cl dxz
88 0.954788 3 Cl s 84 -0.815115 3 Cl pz
153 0.798088 5 Br pz 131 0.786813 4 Cl dxz
130 0.751351 4 Cl dxy 207 -0.726245 5 Br fyyz
Vector 163 Occ=0.000000D+00 E= 2.335668D+00
MO Center= -8.4D-01, -3.2D-01, -4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.411852 5 Br py 93 1.305163 3 Cl dxy
191 -1.064342 5 Br fxxy 99 -1.001697 3 Cl dxy
51 -0.893639 2 Cl s 152 0.797353 5 Br py
46 -0.775921 2 Cl py 125 0.759110 4 Cl s
206 -0.725836 5 Br fyyy 208 -0.725823 5 Br fyzz
Vector 164 Occ=0.000000D+00 E= 2.363924D+00
MO Center= -8.2D-01, 1.1D-04, 1.8D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.780761 1 C s 10 7.395776 1 C s
160 6.274594 5 Br px 154 5.632441 5 Br px
51 -4.333558 2 Cl s 88 -4.333974 3 Cl s
125 -4.333712 4 Cl s 203 -3.388566 5 Br fxyy
205 -3.388712 5 Br fxzz 151 3.254431 5 Br px
Vector 165 Occ=0.000000D+00 E= 2.438895D+00
MO Center= -4.8D-01, 1.1D-05, -3.0D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 13.359717 5 Br px 14 9.918175 1 C s
151 7.690490 5 Br px 146 7.270077 5 Br s
160 6.213036 5 Br px 203 -5.454379 5 Br fxyy
205 -5.454539 5 Br fxzz 157 -4.709274 5 Br px
200 -4.288831 5 Br fxxx 190 -3.834167 5 Br fxxx
Vector 166 Occ=0.000000D+00 E= 2.460457D+00
MO Center= -1.0D+00, 7.5D-05, 3.4D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.994603 2 Cl dyz 96 -0.891492 3 Cl dyz
65 -0.828326 2 Cl dyz 102 0.742433 3 Cl dyz
132 0.544494 4 Cl dyy 134 -0.544381 4 Cl dzz
50 0.477694 2 Cl pz 86 0.465790 3 Cl py
138 -0.453376 4 Cl dyy 140 0.453444 4 Cl dzz
Vector 167 Occ=0.000000D+00 E= 2.508497D+00
MO Center= -8.2D-01, 4.3D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.151297 5 Br py 35 -1.690321 2 Cl s
201 -1.379938 5 Br fxxy 109 1.313231 4 Cl s
152 1.224224 5 Br py 61 1.117614 2 Cl dxx
135 -0.868564 4 Cl dxx 196 -0.799191 5 Br fyyy
198 -0.799121 5 Br fyzz 204 0.716391 5 Br fxyz
Vector 168 Occ=0.000000D+00 E= 2.508514D+00
MO Center= -8.2D-01, -4.3D-01, -4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.151252 5 Br pz 72 1.733868 3 Cl s
202 -1.379888 5 Br fxxz 153 1.224192 5 Br pz
109 -1.193682 4 Cl s 98 -1.146718 3 Cl dxx
197 -0.799203 5 Br fyyz 199 -0.799112 5 Br fzzz
135 0.789081 4 Cl dxx 204 -0.786139 5 Br fxyz
Vector 169 Occ=0.000000D+00 E= 2.529110D+00
MO Center= -8.9D-02, 1.8D-04, 2.2D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 28.143761 5 Br s 154 11.337797 5 Br px
145 -8.149223 5 Br s 181 -7.842640 5 Br dyy
183 -7.842688 5 Br dzz 10 -7.468016 1 C s
151 6.498559 5 Br px 200 -5.797119 5 Br fxxx
14 5.698648 1 C s 178 -5.564908 5 Br dxx
Vector 170 Occ=0.000000D+00 E= 2.566343D+00
MO Center= -8.1D-01, 9.2D-02, 3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.719289 5 Br py 109 -3.654287 4 Cl s
35 3.565432 2 Cl s 201 -2.389716 5 Br fxxy
152 2.122212 5 Br py 66 -1.433746 2 Cl dzz
156 -1.274663 5 Br pz 196 -1.211851 5 Br fyyy
198 -1.211901 5 Br fyzz 158 -1.199407 5 Br py
Vector 171 Occ=0.000000D+00 E= 2.566351D+00
MO Center= -8.1D-01, -9.2D-02, -3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.169330 3 Cl s 156 -3.718860 5 Br pz
202 2.389397 5 Br fxxz 35 -2.161413 2 Cl s
153 -2.121959 5 Br pz 109 -2.008737 4 Cl s
101 -1.516265 3 Cl dyy 155 -1.274912 5 Br py
197 1.211644 5 Br fyyz 199 1.211764 5 Br fzzz
Vector 172 Occ=0.000000D+00 E= 2.651790D+00
MO Center= -6.3D-01, 7.5D-02, 1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.749425 3 Cl s 13 4.438808 1 C pz
109 -3.014764 4 Cl s 35 -1.733212 2 Cl s
202 -1.548822 5 Br fxxz 156 1.297848 5 Br pz
9 -1.035576 1 C pz 84 1.034507 3 Cl pz
71 -0.930735 3 Cl s 65 0.916454 2 Cl dyz
Vector 173 Occ=0.000000D+00 E= 2.651837D+00
MO Center= -6.3D-01, -7.5D-02, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -4.484108 2 Cl s 12 4.439617 1 C py
109 3.744347 4 Cl s 201 -1.548237 5 Br fxxy
155 1.296413 5 Br py 8 -1.035552 1 C py
46 0.983871 2 Cl py 102 -0.894799 3 Cl dyz
121 -0.890734 4 Cl pz 34 0.878564 2 Cl s
Vector 174 Occ=0.000000D+00 E= 2.655919D+00
MO Center= -3.8D-03, 2.8D-05, -7.9D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 19.347144 5 Br s 154 15.986528 5 Br px
14 14.185642 1 C s 151 9.162861 5 Br px
145 -6.517693 5 Br s 200 -6.216872 5 Br fxxx
181 -6.148042 5 Br dyy 183 -6.148064 5 Br dzz
157 -5.442484 5 Br px 178 -5.318726 5 Br dxx
Vector 175 Occ=0.000000D+00 E= 2.861499D+00
MO Center= -7.7D-01, 1.2D-04, 1.6D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 5.052750 5 Br px 10 4.864704 1 C s
151 2.895349 5 Br px 14 2.157893 1 C s
160 2.129127 5 Br px 203 -1.850431 5 Br fxyy
205 -1.850423 5 Br fxzz 35 -1.778573 2 Cl s
72 -1.777303 3 Cl s 109 -1.778070 4 Cl s
Vector 176 Occ=0.000000D+00 E= 3.156535D+00
MO Center= -5.6D-01, -9.4D-02, -6.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.170055 1 C pz 84 2.112061 3 Cl pz
28 -1.861066 1 C dyz 72 1.856197 3 Cl s
26 -1.820110 1 C dxz 9 1.762140 1 C pz
109 -1.487050 4 Cl s 120 -1.420625 4 Cl py
121 1.156158 4 Cl pz 5 -1.077989 1 C pz
Vector 177 Occ=0.000000D+00 E= 3.156570D+00
MO Center= -5.6D-01, 9.4D-02, 6.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.170629 1 C py 46 2.280526 2 Cl py
35 -1.930380 2 Cl s 25 -1.820384 1 C dxy
8 1.762323 1 C py 121 -1.369909 4 Cl pz
28 1.323168 1 C dyz 109 1.284811 4 Cl s
64 -1.129280 2 Cl dyy 4 -1.078036 1 C py
Vector 178 Occ=0.000000D+00 E= 3.286534D+00
MO Center= -3.3D-01, 4.9D-05, 9.0D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 7.508219 5 Br px 151 4.166779 5 Br px
11 3.517406 1 C px 146 -2.800312 5 Br s
178 -2.768886 5 Br dxx 193 -2.620147 5 Br fxyy
195 -2.620131 5 Br fxzz 7 2.518506 1 C px
24 2.493918 1 C dxx 14 2.095043 1 C s
Vector 179 Occ=0.000000D+00 E= 3.442760D+00
MO Center= -4.0D-01, 7.3D-03, 1.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.623418 1 C dxy 28 1.514522 1 C dyz
19 -1.404666 1 C dxy 22 -1.191054 1 C dyz
179 0.974610 5 Br dxy 201 -0.970037 5 Br fxxy
12 0.904674 1 C py 27 0.626170 1 C dyy
29 -0.626533 1 C dzz 21 -0.492668 1 C dyy
Vector 180 Occ=0.000000D+00 E= 3.442790D+00
MO Center= -4.0D-01, -7.1D-03, -1.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.627485 1 C dxz 20 -1.409338 1 C dxz
28 -1.250415 1 C dyz 22 0.981899 1 C dyz
180 0.976001 5 Br dxz 202 -0.969943 5 Br fxxz
13 0.905398 1 C pz 27 0.756145 1 C dyy
29 -0.756787 1 C dzz 21 -0.594032 1 C dyy
Vector 181 Occ=0.000000D+00 E= 3.456833D+00
MO Center= -4.8D-01, -2.3D-02, -6.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.415385 3 Cl s 20 1.385975 1 C dxz
156 1.389374 5 Br pz 26 -1.250187 1 C dxz
71 0.900313 3 Cl s 17 -0.826394 1 C pz
22 0.820279 1 C dyz 72 0.822210 3 Cl s
153 0.759162 5 Br pz 125 0.719793 4 Cl s
Vector 182 Occ=0.000000D+00 E= 3.456848D+00
MO Center= -4.8D-01, 2.3D-02, 6.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.390645 1 C dxy 155 1.389102 5 Br py
25 -1.255601 1 C dxy 51 1.232236 2 Cl s
125 -1.218309 4 Cl s 22 -1.125540 1 C dyz
16 -0.824894 1 C py 28 0.791941 1 C dyz
34 -0.784117 2 Cl s 108 0.775109 4 Cl s
Vector 183 Occ=0.000000D+00 E= 3.489497D+00
MO Center= -3.4D-01, 5.5D-06, -8.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.972156 5 Br s 154 4.992118 5 Br px
10 -4.288572 1 C s 151 2.847139 5 Br px
11 -2.470552 1 C px 200 -2.396024 5 Br fxxx
203 -2.030804 5 Br fxyy 205 -2.030598 5 Br fxzz
14 1.949902 1 C s 193 -1.934580 5 Br fxyy
Vector 184 Occ=0.000000D+00 E= 4.289423D+00
MO Center= 3.4D-01, -1.3D-04, -1.6D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 12.108949 5 Br px 151 6.509474 5 Br px
145 -5.063445 5 Br s 143 4.672181 5 Br s
190 -4.272789 5 Br fxxx 193 -4.170831 5 Br fxyy
195 -4.170837 5 Br fxzz 35 4.062845 2 Cl s
72 4.063961 3 Cl s 109 4.063174 4 Cl s
Vector 185 Occ=0.000000D+00 E= 4.387403D+00
MO Center= 1.0D+00, -1.7D-01, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 34.340486 5 Br pz 153 18.411522 5 Br pz
155 -12.672586 5 Br py 192 -12.251773 5 Br fxxz
197 -12.299856 5 Br fyyz 199 -12.299858 5 Br fzzz
202 -8.788668 5 Br fxxz 207 -8.783170 5 Br fyyz
209 -8.783167 5 Br fzzz 159 -8.108022 5 Br pz
Vector 186 Occ=0.000000D+00 E= 4.387424D+00
MO Center= 1.0D+00, 1.7D-01, -1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 34.339958 5 Br py 152 18.411246 5 Br py
156 12.668533 5 Br pz 191 -12.251588 5 Br fxxy
196 -12.299650 5 Br fyyy 198 -12.299660 5 Br fyzz
201 -8.788568 5 Br fxxy 206 -8.783103 5 Br fyyy
208 -8.783091 5 Br fyzz 158 -8.107928 5 Br py
Vector 187 Occ=0.000000D+00 E= 4.444055D+00
MO Center= -9.2D-02, 5.9D-04, 9.4D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 9.796522 5 Br px 35 -5.817919 2 Cl s
72 -5.809132 3 Cl s 109 -5.815757 4 Cl s
151 5.221268 5 Br px 146 -4.818299 5 Br s
10 4.773476 1 C s 147 -4.752773 5 Br s
190 -3.644831 5 Br fxxx 143 3.562437 5 Br s
Vector 188 Occ=0.000000D+00 E= 4.452807D+00
MO Center= -4.9D-01, 1.5D-01, 6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.432564 5 Br py 152 9.344347 5 Br py
109 -7.399083 4 Cl s 35 7.071701 2 Cl s
156 -6.320758 5 Br pz 191 -6.280172 5 Br fxxy
196 -6.242003 5 Br fyyy 198 -6.241995 5 Br fyzz
201 -4.473532 5 Br fxxy 206 -4.449639 5 Br fyyy
Vector 189 Occ=0.000000D+00 E= 4.452821D+00
MO Center= -4.9D-01, -1.5D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 17.436406 5 Br pz 153 9.346411 5 Br pz
72 -8.357317 3 Cl s 155 6.327757 5 Br py
192 -6.281544 5 Br fxxz 197 -6.243389 5 Br fyyz
199 -6.243363 5 Br fzzz 71 -4.910876 3 Cl s
35 4.455607 2 Cl s 202 -4.474488 5 Br fxxz
Vector 190 Occ=0.000000D+00 E= 4.688357D+00
MO Center= 1.7D+00, -8.8D-06, -3.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 47.837724 5 Br px 151 25.872353 5 Br px
14 21.937295 1 C s 190 -16.553154 5 Br fxxx
193 -16.632095 5 Br fxyy 195 -16.632074 5 Br fxzz
146 14.069278 5 Br s 200 -13.660727 5 Br fxxx
203 -13.712894 5 Br fxyy 205 -13.712911 5 Br fxzz
Vector 191 Occ=0.000000D+00 E= 8.550431D+00
MO Center= -4.2D-01, 4.9D-05, 6.7D-05, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.863076 1 C s 6 5.537672 1 C s
14 -5.063280 1 C s 18 -3.196344 1 C dxx
21 -3.198673 1 C dyy 23 -3.198670 1 C dzz
27 -3.175830 1 C dyy 29 -3.175801 1 C dzz
24 -3.140815 1 C dxx 2 -1.805832 1 C s
Vector 192 Occ=0.000000D+00 E= 9.500985D+00
MO Center= 1.5D+00, -9.6D-06, -3.0D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 47.518941 5 Br s 146 37.945942 5 Br s
143 37.066468 5 Br s 145 -20.277776 5 Br s
178 -18.553523 5 Br dxx 181 -17.682712 5 Br dyy
183 -17.682683 5 Br dzz 175 -13.337762 5 Br dyy
177 -13.337772 5 Br dzz 172 -13.098750 5 Br dxx
Vector 193 Occ=0.000000D+00 E= 1.409487D+01
MO Center= -1.0D+00, 1.8D-04, 2.8D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.043492 2 Cl s 72 3.042457 3 Cl s
109 3.043177 4 Cl s 34 2.791429 2 Cl s
71 2.790514 3 Cl s 108 2.791149 4 Cl s
32 -1.812206 2 Cl s 69 -1.811614 3 Cl s
106 -1.812026 4 Cl s 10 -1.592117 1 C s
Vector 194 Occ=0.000000D+00 E= 1.413402D+01
MO Center= -1.0D+00, 5.8D-01, 6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.933928 2 Cl s 34 3.840122 2 Cl s
109 -3.027423 4 Cl s 108 -2.955262 4 Cl s
32 -2.448839 2 Cl s 55 -2.050500 2 Cl dxx
58 -2.056615 2 Cl dyy 60 -2.049632 2 Cl dzz
106 1.884566 4 Cl s 61 -1.600654 2 Cl dxx
Vector 195 Occ=0.000000D+00 E= 1.413404D+01
MO Center= -1.0D+00, -5.8D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.019428 3 Cl s 71 3.923663 3 Cl s
109 -2.794619 4 Cl s 108 -2.727976 4 Cl s
69 -2.502107 3 Cl s 92 -2.095100 3 Cl dxx
95 -2.094568 3 Cl dyy 97 -2.100990 3 Cl dzz
106 1.739621 4 Cl s 98 -1.635456 3 Cl dxx
Vector 196 Occ=0.000000D+00 E= 2.565221D+01
MO Center= -1.0D+00, 1.5D-04, 5.1D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.944050 2 Cl pz 38 1.925983 2 Cl pz
77 1.895193 3 Cl py 74 1.877579 3 Cl py
114 -1.471577 4 Cl py 111 -1.457901 4 Cl py
44 -1.371129 2 Cl pz 80 -1.336668 3 Cl py
115 -1.338746 4 Cl pz 112 -1.326304 4 Cl pz
Vector 197 Occ=0.000000D+00 E= 2.569001D+01
MO Center= -1.0D+00, -1.4D-02, -3.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.787185 2 Cl pz 38 1.771237 2 Cl pz
76 -1.607741 3 Cl px 73 -1.593380 3 Cl px
115 1.598458 4 Cl pz 112 1.584195 4 Cl pz
44 -1.264197 2 Cl pz 78 1.208501 3 Cl pz
75 1.197720 3 Cl pz 79 1.137394 3 Cl px
Vector 198 Occ=0.000000D+00 E= 2.569002D+01
MO Center= -1.0D+00, 1.4D-02, 3.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.854314 3 Cl py 74 1.837766 3 Cl py
114 1.464369 4 Cl py 111 1.451304 4 Cl py
39 1.406293 2 Cl px 36 1.393731 2 Cl px
113 -1.378812 4 Cl px 110 -1.366496 4 Cl px
80 -1.311652 3 Cl py 40 1.275461 2 Cl py
Vector 199 Occ=0.000000D+00 E= 2.581205D+01
MO Center= -1.0D+00, -3.6D-04, -4.4D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.947364 2 Cl px 76 1.948470 3 Cl px
113 1.947767 4 Cl px 36 1.932221 2 Cl px
73 1.933318 3 Cl px 110 1.932621 4 Cl px
154 -1.772395 5 Br px 42 -1.390061 2 Cl px
79 -1.390850 3 Cl px 116 -1.390349 4 Cl px
Vector 200 Occ=0.000000D+00 E= 2.587621D+01
MO Center= -1.0D+00, -4.6D-02, 3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.013389 4 Cl px 110 1.999213 4 Cl px
41 -1.776538 2 Cl pz 38 -1.764013 2 Cl pz
77 1.537609 3 Cl py 74 1.526757 3 Cl py
116 -1.449513 4 Cl px 44 1.278283 2 Cl pz
76 -1.230651 3 Cl px 73 -1.221986 3 Cl px
Vector 201 Occ=0.000000D+00 E= 2.587622D+01
MO Center= -1.0D+00, 4.6D-02, -3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.873319 2 Cl px 36 1.860129 2 Cl px
76 -1.613784 3 Cl px 73 -1.602422 3 Cl px
114 -1.386390 4 Cl py 111 -1.376631 4 Cl py
42 -1.348672 2 Cl px 115 -1.328243 4 Cl pz
112 -1.318876 4 Cl pz 79 1.161822 3 Cl px
Vector 202 Occ=0.000000D+00 E= 2.704673D+01
MO Center= -9.9D-01, -4.8D-01, -5.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.365397 3 Cl pz 78 2.356123 3 Cl pz
81 -1.870994 3 Cl pz 13 1.835355 1 C pz
111 -1.564660 4 Cl py 114 -1.558881 4 Cl py
84 1.482921 3 Cl pz 117 1.231264 4 Cl py
73 1.144958 3 Cl px 76 1.140625 3 Cl px
Vector 203 Occ=0.000000D+00 E= 2.704693D+01
MO Center= -9.9D-01, 4.8D-01, 5.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.371270 2 Cl py 40 2.361968 2 Cl py
43 -1.875657 2 Cl py 12 1.835890 1 C py
112 -1.735412 4 Cl pz 115 -1.728909 4 Cl pz
46 1.486643 2 Cl py 118 1.367264 4 Cl pz
36 -1.118672 2 Cl px 39 -1.114436 2 Cl px
Vector 204 Occ=0.000000D+00 E= 2.721277D+01
MO Center= -1.0D+00, 3.1D-04, 5.2D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.939562 1 C s 37 -1.982765 2 Cl py
40 -1.973200 2 Cl py 75 1.932060 3 Cl pz
78 1.922740 3 Cl pz 51 -1.611472 2 Cl s
88 -1.611146 3 Cl s 125 -1.611363 4 Cl s
10 -1.598360 1 C s 43 1.565339 2 Cl py
Vector 205 Occ=0.000000D+00 E= 3.434376D+01
MO Center= -4.2D-01, 5.2D-05, 6.9D-05, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.684013 1 C s 14 -5.940221 1 C s
2 -4.500196 1 C s 6 4.023782 1 C s
27 -3.837372 1 C dyy 29 -3.837347 1 C dzz
24 -3.795994 1 C dxx 18 -2.775380 1 C dxx
21 -2.781100 1 C dyy 23 -2.781097 1 C dzz
Vector 206 Occ=0.000000D+00 E= 7.766307D+01
MO Center= 1.5D+00, -5.8D-06, -2.8D-05, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 26.769196 5 Br s 166 -15.986245 5 Br dxx
169 -15.983432 5 Br dyy 171 -15.983432 5 Br dzz
142 15.369593 5 Br s 145 13.238019 5 Br s
144 5.467384 5 Br s 172 -4.090423 5 Br dxx
175 -4.110805 5 Br dyy 177 -4.110806 5 Br dzz
Vector 207 Occ=0.000000D+00 E= 2.201976D+02
MO Center= -1.0D+00, 2.3D-04, 3.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.142804 2 Cl s 68 1.142330 3 Cl s
105 1.142666 4 Cl s 32 -1.019607 2 Cl s
69 -1.019184 3 Cl s 106 -1.019484 4 Cl s
30 -0.898001 2 Cl s 67 -0.897628 3 Cl s
104 -0.897892 4 Cl s 35 0.692606 2 Cl s
Vector 208 Occ=0.000000D+00 E= 2.202263D+02
MO Center= -1.0D+00, 6.0D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.551116 2 Cl s 32 -1.385134 2 Cl s
30 -1.218699 2 Cl s 105 -1.168451 4 Cl s
106 1.043416 4 Cl s 104 0.918042 4 Cl s
35 0.884144 2 Cl s 34 0.861707 2 Cl s
109 -0.666018 4 Cl s 108 -0.649121 4 Cl s
Vector 209 Occ=0.000000D+00 E= 2.202263D+02
MO Center= -1.0D+00, -6.0D-01, -5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.570315 3 Cl s 69 -1.402278 3 Cl s
67 -1.233783 3 Cl s 105 -1.116470 4 Cl s
106 0.996999 4 Cl s 72 0.895077 3 Cl s
104 0.877202 4 Cl s 71 0.872374 3 Cl s
109 -0.636395 4 Cl s 70 0.619557 3 Cl s
center of mass
--------------
x = 0.11897283 y = -0.00000060 z = -0.00000238
moments of inertia (a.u.)
------------------
1063.725727228054 0.007089514511 0.026285563514
0.007089514511 1602.502650023369 -0.003625475435
0.026285563514 -0.003625475435 1602.515277970869
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.037585 0.018792 0.018792 -0.000000
1 0 1 0 0.000093 0.000046 0.000046 -0.000000
1 0 0 1 0.000113 0.000057 0.000057 -0.000000
2 2 0 0 -44.660328 -266.865064 -266.865064 489.069800
2 1 1 0 -0.000294 0.001524 0.001524 -0.003342
2 1 0 1 -0.000473 0.005873 0.005873 -0.012219
2 0 2 0 -45.190029 -151.878306 -151.878306 258.566582
2 0 1 1 -0.000083 -0.000923 -0.000923 0.001763
2 0 0 2 -45.190895 -151.875669 -151.875669 258.560443
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 209
number of shells: 75
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Br 1.15 112 13.0 590
Grid pruning is: on
Number of quadrature shells: 425
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.789069 0.000093 0.000126 0.000738 0.000019 0.000019
2 Cl -1.912433 3.111279 0.678110 -0.000119 -0.000235 -0.000053
3 Cl -1.912343 -0.968414 -3.033436 -0.000119 0.000066 0.000218
4 Cl -1.912416 -2.142875 2.355392 -0.000122 0.000155 -0.000179
5 Br 2.921905 -0.000011 -0.000054 -0.000379 -0.000005 -0.000006
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 135.31 |
----------------------------------------
| WALL | 0.04 | 162.64 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -3991.94952841 0.0D+00 0.00038 0.00020 0.00000 0.00000 496.4
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 1.78679 -0.00019
2 Stretch 1 3 1.78688 -0.00018
3 Stretch 1 4 1.78683 -0.00018
4 Stretch 1 5 1.96376 -0.00038
5 Bend 2 1 3 109.51126 -0.00017
6 Bend 2 1 4 109.51376 -0.00017
7 Bend 2 1 5 109.43465 0.00018
8 Bend 3 1 4 109.50807 -0.00018
9 Bend 3 1 5 109.42670 0.00016
10 Bend 4 1 5 109.43279 0.00017
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 209
number of shells: 75
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Br 1.15 112 13.0 590
Grid pruning is: on
Number of quadrature shells: 425
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=pbe formula=Br1C1Cl3 charge=0 mult=1
Time after variat. SCF: 497.1
Time prior to 1st pass: 497.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247166
Stack Space remaining (MW): 62.26 62257980
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3991.9495276022 -4.60D+03 4.21D-05 9.97D-06 521.5
d= 0,ls=0.0,diis 2 -3991.9495295016 -1.90D-06 1.73D-05 3.88D-06 545.9
d= 0,ls=0.0,diis 3 -3991.9495291233 3.78D-07 8.26D-06 7.21D-06 570.5
Total DFT energy = -3991.949529123271
One electron energy = -6760.255221482894
Coulomb energy = 2335.929124257027
Exchange-Corr. energy = -180.328772448105
Nuclear repulsion energy = 612.705340550700
Numeric. integr. density = 92.000003448055
Total iterative time = 73.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.810756D+02
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.000685 5 Br s
Vector 2 Occ=2.000000D+00 E=-1.007295D+02
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653501 2 Cl s 30 0.411791 2 Cl s
Vector 3 Occ=2.000000D+00 E=-1.007295D+02
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 4.9D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.653496 4 Cl s 104 0.411788 4 Cl s
Vector 4 Occ=2.000000D+00 E=-1.007295D+02
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 3.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.653549 3 Cl s 67 0.411821 3 Cl s
Vector 5 Occ=2.000000D+00 E=-6.186140D+01
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.969276 5 Br s 143 -0.059938 5 Br s
146 -0.050351 5 Br s 144 -0.030912 5 Br s
166 0.030846 5 Br dxx 169 0.030781 5 Br dyy
171 0.030781 5 Br dzz
Vector 6 Occ=2.000000D+00 E=-5.577741D+01
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.000440 5 Br px
Vector 7 Occ=2.000000D+00 E=-5.577257D+01
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.936134 5 Br pz 149 0.352206 5 Br py
Vector 8 Occ=2.000000D+00 E=-5.577257D+01
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.936134 5 Br py 150 -0.352206 5 Br pz
Vector 9 Occ=2.000000D+00 E=-1.012339D+01
MO Center= -4.2D-01, 1.6D-05, 3.1D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565999 1 C s 2 0.452040 1 C s
10 0.095338 1 C s 14 -0.047498 1 C s
24 -0.028011 1 C dxx 27 -0.028093 1 C dyy
29 -0.028093 1 C dzz
Vector 10 Occ=2.000000D+00 E=-9.222493D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.612329 2 Cl s 32 0.499361 2 Cl s
31 -0.326624 2 Cl s 30 -0.121707 2 Cl s
Vector 11 Occ=2.000000D+00 E=-9.222489D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.612316 4 Cl s 106 0.499352 4 Cl s
105 -0.326617 4 Cl s 104 -0.121705 4 Cl s
Vector 12 Occ=2.000000D+00 E=-9.222481D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.612447 3 Cl s 69 0.499458 3 Cl s
68 -0.326687 3 Cl s 67 -0.121731 3 Cl s
Vector 13 Occ=2.000000D+00 E=-8.447374D+00
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.940048 5 Br s 145 0.064144 5 Br s
Vector 14 Occ=2.000000D+00 E=-7.050412D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 7.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.132435 2 Cl py 36 -0.414270 2 Cl px
40 0.305526 2 Cl py 38 0.246809 2 Cl pz
39 -0.111771 2 Cl px 41 0.066588 2 Cl pz
43 0.050388 2 Cl py 112 -0.030776 4 Cl pz
111 0.027986 4 Cl py
Vector 15 Occ=2.000000D+00 E=-7.050409D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -0.857274 4 Cl pz 111 0.779910 4 Cl py
110 0.414241 4 Cl px 115 -0.231289 4 Cl pz
114 0.210416 4 Cl py 113 0.111763 4 Cl px
37 -0.040472 2 Cl py 118 -0.038147 4 Cl pz
117 0.034702 4 Cl py
Vector 16 Occ=2.000000D+00 E=-7.050401D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.104713 3 Cl pz 73 0.414488 3 Cl px
74 0.352656 3 Cl py 78 0.298047 3 Cl pz
76 0.111829 3 Cl px 77 0.095145 3 Cl py
81 0.049156 3 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.037162D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.160137 2 Cl px 37 0.404648 2 Cl py
39 0.312884 2 Cl px 40 0.109130 2 Cl py
38 0.090594 2 Cl pz 42 0.051030 2 Cl px
Vector 18 Occ=2.000000D+00 E=-7.037159D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.160138 4 Cl px 113 0.312885 4 Cl px
112 0.308143 4 Cl pz 111 -0.277469 4 Cl py
115 0.083103 4 Cl pz 114 -0.074831 4 Cl py
116 0.051030 4 Cl px
Vector 19 Occ=2.000000D+00 E=-7.037150D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.160155 3 Cl px 75 -0.395272 3 Cl pz
76 0.312889 3 Cl px 74 -0.125318 3 Cl py
78 -0.106602 3 Cl pz 79 0.051031 3 Cl px
77 -0.033797 3 Cl py
Vector 20 Occ=2.000000D+00 E=-7.037130D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.203520 2 Cl pz 41 0.324582 2 Cl pz
37 -0.263109 2 Cl py 40 -0.070959 2 Cl py
44 0.052951 2 Cl pz
Vector 21 Occ=2.000000D+00 E=-7.037126D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.911741 4 Cl py 112 0.828494 4 Cl pz
114 0.245891 4 Cl py 115 0.223440 4 Cl pz
117 0.040114 4 Cl py 118 0.036451 4 Cl pz
Vector 22 Occ=2.000000D+00 E=-7.037118D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.173748 3 Cl py 75 -0.374403 3 Cl pz
77 0.316553 3 Cl py 78 -0.100974 3 Cl pz
80 0.051641 3 Cl py
Vector 23 Occ=2.000000D+00 E=-6.325833D+00
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.018882 5 Br px 154 0.087759 5 Br px
14 0.069513 1 C s 193 -0.032289 5 Br fxyy
195 -0.032289 5 Br fxzz 157 0.031215 5 Br px
190 -0.030531 5 Br fxxx 203 -0.026101 5 Br fxyy
205 -0.026101 5 Br fxzz 200 -0.025902 5 Br fxxx
Vector 24 Occ=2.000000D+00 E=-6.311076D+00
MO Center= 1.5D+00, 1.6D-05, 7.8D-06, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.936011 5 Br pz 152 0.371169 5 Br py
156 0.060536 5 Br pz 159 0.034202 5 Br pz
Vector 25 Occ=2.000000D+00 E=-6.311076D+00
MO Center= 1.5D+00, 1.7D-05, 1.8D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.936011 5 Br py 153 -0.371169 5 Br pz
155 0.060536 5 Br py 158 0.034202 5 Br py
Vector 26 Occ=2.000000D+00 E=-2.527349D+00
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.965730 5 Br dxx 169 -0.482965 5 Br dyy
171 -0.482967 5 Br dzz 172 0.084018 5 Br dxx
175 -0.044355 5 Br dyy 177 -0.044355 5 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.523652D+00
MO Center= 1.5D+00, 1.6D-05, 1.2D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.552370 5 Br dxz 167 0.624833 5 Br dxy
174 0.136395 5 Br dxz 173 0.054899 5 Br dxy
Vector 28 Occ=2.000000D+00 E=-2.523652D+00
MO Center= 1.5D+00, 1.7D-05, 1.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.552370 5 Br dxy 168 -0.624833 5 Br dxz
173 0.136395 5 Br dxy 174 -0.054899 5 Br dxz
Vector 29 Occ=2.000000D+00 E=-2.512783D+00
MO Center= 1.5D+00, 1.8D-05, 1.2D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.670505 5 Br dyz 176 0.144642 5 Br dyz
169 -0.055735 5 Br dyy 171 0.055734 5 Br dzz
Vector 30 Occ=2.000000D+00 E=-2.512783D+00
MO Center= 1.5D+00, 1.5D-05, 1.4D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.835253 5 Br dyy 171 -0.835252 5 Br dzz
170 0.111469 5 Br dyz 175 0.072321 5 Br dyy
177 -0.072321 5 Br dzz
Vector 31 Occ=2.000000D+00 E=-8.900543D-01
MO Center= -6.5D-01, 1.0D-04, 1.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.373837 1 C s 34 0.293172 2 Cl s
71 0.293082 3 Cl s 108 0.293145 4 Cl s
33 -0.164508 2 Cl s 70 -0.164456 3 Cl s
107 -0.164491 4 Cl s 144 0.134066 5 Br s
2 -0.112548 1 C s 35 0.110845 2 Cl s
Vector 32 Occ=2.000000D+00 E=-7.853797D-01
MO Center= -9.2D-01, 3.8D-01, 6.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.547719 2 Cl s 108 -0.470626 4 Cl s
33 -0.299923 2 Cl s 107 0.257708 4 Cl s
35 0.195847 2 Cl s 109 -0.168277 4 Cl s
32 -0.164893 2 Cl s 106 0.141684 4 Cl s
8 0.106775 1 C py 31 0.080472 2 Cl s
Vector 33 Occ=2.000000D+00 E=-7.853704D-01
MO Center= -9.2D-01, -3.8D-01, -6.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.587965 3 Cl s 108 -0.360733 4 Cl s
70 -0.321959 3 Cl s 34 -0.227168 2 Cl s
72 0.210219 3 Cl s 107 0.197531 4 Cl s
69 -0.177010 3 Cl s 109 -0.128979 4 Cl s
33 0.124392 2 Cl s 106 0.108600 4 Cl s
Vector 34 Occ=2.000000D+00 E=-7.428074D-01
MO Center= 9.7D-01, -2.6D-06, -1.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.556387 5 Br s 146 0.455045 5 Br s
145 0.198345 5 Br s 34 -0.161836 2 Cl s
71 -0.161881 3 Cl s 108 -0.161848 4 Cl s
14 0.118065 1 C s 7 0.094694 1 C px
33 0.087611 2 Cl s 70 0.087634 3 Cl s
Vector 35 Occ=2.000000D+00 E=-5.775799D-01
MO Center= -5.1D-01, 6.3D-05, 9.4D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.474509 1 C s 34 -0.260072 2 Cl s
71 -0.260043 3 Cl s 108 -0.260062 4 Cl s
144 -0.208429 5 Br s 33 0.143232 2 Cl s
35 -0.143578 2 Cl s 70 0.143218 3 Cl s
72 -0.143570 3 Cl s 107 0.143228 4 Cl s
Vector 36 Occ=2.000000D+00 E=-4.588504D-01
MO Center= -8.1D-01, 2.6D-01, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.259853 1 C py 46 -0.245051 2 Cl py
121 0.216822 4 Cl pz 35 -0.184379 2 Cl s
12 0.181519 1 C py 37 0.163202 2 Cl py
4 0.162087 1 C py 109 0.159817 4 Cl s
34 -0.147271 2 Cl s 112 -0.142490 4 Cl pz
Vector 37 Occ=2.000000D+00 E=-4.588465D-01
MO Center= -8.1D-01, -2.6D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.263570 3 Cl pz 9 0.259852 1 C pz
72 0.198725 3 Cl s 120 0.186911 4 Cl py
13 0.181532 1 C pz 75 0.175327 3 Cl pz
5 0.162086 1 C pz 71 0.158724 3 Cl s
82 -0.138000 3 Cl px 46 -0.131954 2 Cl py
Vector 38 Occ=2.000000D+00 E=-4.462476D-01
MO Center= 2.3D-01, 1.4D-05, 1.8D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.493583 1 C s 7 0.257187 1 C px
157 -0.222477 5 Br px 11 0.197821 1 C px
144 -0.190077 5 Br s 3 0.167177 1 C px
10 0.141632 1 C s 146 -0.131961 5 Br s
46 0.129381 2 Cl py 151 0.127763 5 Br px
Vector 39 Occ=2.000000D+00 E=-3.333792D-01
MO Center= -8.2D-01, 8.5D-02, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.305241 2 Cl pz 82 0.279950 3 Cl px
120 0.193432 4 Cl py 38 -0.190564 2 Cl pz
119 -0.188646 4 Cl px 50 0.177926 2 Cl pz
73 -0.174344 3 Cl px 85 0.166008 3 Cl px
121 0.156963 4 Cl pz 44 0.142066 2 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.333782D-01
MO Center= -8.2D-01, -8.5D-02, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.308107 3 Cl py 45 -0.270582 2 Cl px
119 0.214388 4 Cl px 74 -0.192360 3 Cl py
86 0.179654 3 Cl py 36 0.168509 2 Cl px
48 -0.160456 2 Cl px 121 0.159131 4 Cl pz
120 0.151082 4 Cl py 80 0.143402 3 Cl py
Vector 41 Occ=2.000000D+00 E=-3.106227D-01
MO Center= -4.0D-01, 4.0D-02, 8.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.262636 2 Cl py 120 0.259941 4 Cl py
83 0.255328 3 Cl py 45 0.166893 2 Cl px
37 -0.164678 2 Cl py 111 -0.161829 4 Cl py
158 0.160417 5 Br py 155 0.159603 5 Br py
49 0.156956 2 Cl py 74 -0.156980 3 Cl py
Vector 42 Occ=2.000000D+00 E=-3.106212D-01
MO Center= -4.0D-01, -4.0D-02, -8.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.263275 3 Cl pz 121 0.258652 4 Cl pz
47 0.255920 2 Cl pz 82 -0.185337 3 Cl px
75 -0.165343 3 Cl pz 112 -0.160490 4 Cl pz
159 0.160432 5 Br pz 156 0.159621 5 Br pz
38 -0.157618 2 Cl pz 50 0.157625 2 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.076821D-01
MO Center= -5.3D-01, -2.0D-04, -2.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294255 2 Cl px 82 0.294364 3 Cl px
119 0.294297 4 Cl px 14 -0.257058 1 C s
154 0.185665 5 Br px 36 -0.181643 2 Cl px
73 -0.181710 3 Cl px 110 -0.181669 4 Cl px
48 0.178365 2 Cl px 85 0.178434 3 Cl px
Vector 44 Occ=2.000000D+00 E=-2.831179D-01
MO Center= -1.0D+00, -8.0D-05, -1.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.349510 2 Cl pz 83 0.340821 3 Cl py
120 -0.264602 4 Cl py 121 -0.240733 4 Cl pz
50 0.230392 2 Cl pz 86 0.224658 3 Cl py
38 -0.211720 2 Cl pz 74 -0.206456 3 Cl py
123 -0.174420 4 Cl py 111 0.160286 4 Cl py
Vector 45 Occ=2.000000D+00 E=-2.702703D-01
MO Center= 6.6D-01, 7.7D-02, 2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.361267 5 Br py 158 0.279537 5 Br py
45 -0.243545 2 Cl px 119 0.239663 4 Cl px
161 0.229054 5 Br py 48 -0.158604 2 Cl px
122 0.156075 4 Cl px 36 0.148762 2 Cl px
110 -0.146390 4 Cl px 42 -0.113115 2 Cl px
Vector 46 Occ=2.000000D+00 E=-2.702693D-01
MO Center= 6.6D-01, -7.7D-02, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.361269 5 Br pz 82 0.279009 3 Cl px
159 0.279529 5 Br pz 162 0.229050 5 Br pz
85 0.181698 3 Cl px 73 -0.170423 3 Cl px
119 -0.142854 4 Cl px 45 -0.136115 2 Cl px
79 0.129585 3 Cl px 155 0.109801 5 Br py
Vector 47 Occ=0.000000D+00 E=-1.204506D-01
MO Center= 1.0D-01, -5.2D-05, -6.0D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.304475 1 C s 51 -0.662927 2 Cl s
88 -0.662983 3 Cl s 125 -0.662929 4 Cl s
10 0.585915 1 C s 6 0.549482 1 C s
147 -0.448859 5 Br s 160 0.303289 5 Br px
154 0.301644 5 Br px 53 0.211515 2 Cl py
Vector 48 Occ=0.000000D+00 E=-7.220820D-02
MO Center= -1.6D-01, -1.9D-04, -2.5D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.853882 1 C s 51 -1.253078 2 Cl s
88 -1.253918 3 Cl s 125 -1.253348 4 Cl s
15 -1.211599 1 C px 147 0.612455 5 Br s
11 -0.503938 1 C px 53 0.410427 2 Cl py
91 -0.400430 3 Cl pz 7 -0.373073 1 C px
Vector 49 Occ=0.000000D+00 E=-5.730933D-02
MO Center= -7.3D-01, -2.4D-01, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.666009 3 Cl s 17 1.368126 1 C pz
125 -1.040887 4 Cl s 51 -0.626957 2 Cl s
13 0.521247 1 C pz 91 0.497094 3 Cl pz
9 0.378289 1 C pz 87 0.366433 3 Cl pz
127 -0.356457 4 Cl py 72 0.291745 3 Cl s
Vector 50 Occ=0.000000D+00 E=-5.729821D-02
MO Center= -7.3D-01, 2.4D-01, 3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.563453 2 Cl s 16 -1.368349 1 C py
125 -1.323827 4 Cl s 12 -0.521261 1 C py
53 -0.469863 2 Cl py 128 0.407671 4 Cl pz
8 -0.378281 1 C py 49 -0.349079 2 Cl py
35 0.273693 2 Cl s 124 0.267339 4 Cl pz
Vector 51 Occ=0.000000D+00 E=-5.397729D-03
MO Center= 2.3D-01, 6.6D-05, 1.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.729305 1 C s 147 1.707315 5 Br s
51 -0.790878 2 Cl s 88 -0.790691 3 Cl s
125 -0.790865 4 Cl s 10 -0.666373 1 C s
184 -0.609464 5 Br dxx 53 0.544732 2 Cl py
91 -0.531002 3 Cl pz 15 -0.518374 1 C px
Vector 52 Occ=0.000000D+00 E= 2.363407D-02
MO Center= 6.2D-01, 4.8D-05, 6.0D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.123945 1 C s 163 1.480483 5 Br px
147 -1.117765 5 Br s 10 0.910453 1 C s
52 0.548456 2 Cl px 89 0.548434 3 Cl px
126 0.548447 4 Cl px 51 -0.386878 2 Cl s
88 -0.386772 3 Cl s 125 -0.386826 4 Cl s
Vector 53 Occ=0.000000D+00 E= 2.786328D-02
MO Center= 2.0D-01, 1.2D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.048422 1 C py 164 -1.007863 5 Br py
53 -0.737051 2 Cl py 127 -0.659742 4 Cl py
90 -0.529725 3 Cl py 155 0.353929 5 Br py
49 0.309878 2 Cl py 128 0.277111 4 Cl pz
161 0.269552 5 Br py 51 -0.267046 2 Cl s
Vector 54 Occ=0.000000D+00 E= 2.786372D-02
MO Center= 2.0D-01, -1.2D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.048548 1 C pz 165 -1.007873 5 Br pz
91 -0.754572 3 Cl pz 128 -0.624625 4 Cl pz
54 -0.547382 2 Cl pz 156 0.353906 5 Br pz
87 0.327656 3 Cl pz 88 0.296885 3 Cl s
162 0.269519 5 Br pz 16 0.256972 1 C py
Vector 55 Occ=0.000000D+00 E= 5.907300D-02
MO Center= 1.2D-01, -3.3D-02, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.251274 5 Br pz 17 1.192561 1 C pz
88 1.185141 3 Cl s 91 0.863953 3 Cl pz
89 0.638141 3 Cl px 125 -0.596591 4 Cl s
128 0.596641 4 Cl pz 51 -0.589577 2 Cl s
162 0.553761 5 Br pz 156 0.476598 5 Br pz
Vector 56 Occ=0.000000D+00 E= 5.907374D-02
MO Center= 1.2D-01, 3.3D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -1.251263 5 Br py 16 1.192647 1 C py
51 -1.028882 2 Cl s 125 1.024553 4 Cl s
53 0.815795 2 Cl py 127 0.693084 4 Cl py
52 -0.553771 2 Cl px 126 0.551564 4 Cl px
161 0.553739 5 Br py 155 0.476586 5 Br py
Vector 57 Occ=0.000000D+00 E= 6.644257D-02
MO Center= 5.3D-01, -8.8D-07, 5.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.337406 1 C s 147 -4.143340 5 Br s
51 -3.255610 2 Cl s 88 -3.255087 3 Cl s
125 -3.255133 4 Cl s 163 2.028648 5 Br px
10 -1.022099 1 C s 52 -0.977007 2 Cl px
89 -0.976903 3 Cl px 126 -0.976958 4 Cl px
Vector 58 Occ=0.000000D+00 E= 7.093969D-02
MO Center= -3.6D-01, -4.1D-02, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.087637 2 Cl s 125 -1.568167 4 Cl s
16 -1.177076 1 C py 90 -0.629425 3 Cl py
88 -0.518608 3 Cl s 128 -0.499480 4 Cl pz
124 0.468659 4 Cl pz 49 -0.428508 2 Cl py
86 0.381075 3 Cl py 12 -0.339968 1 C py
Vector 59 Occ=0.000000D+00 E= 7.094128D-02
MO Center= -3.6D-01, 4.1D-02, 4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.111087 3 Cl s 125 -1.505027 4 Cl s
17 1.177638 1 C pz 54 0.643009 2 Cl pz
51 -0.606915 2 Cl s 127 0.525367 4 Cl py
123 -0.466207 4 Cl py 87 0.416176 3 Cl pz
50 -0.393418 2 Cl pz 13 0.339914 1 C pz
Vector 60 Occ=0.000000D+00 E= 9.013116D-02
MO Center= -2.6D-01, 4.6D-05, 6.6D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.409358 1 C s 147 -10.836725 5 Br s
163 3.090655 5 Br px 15 3.021118 1 C px
51 -2.814371 2 Cl s 88 -2.816218 3 Cl s
125 -2.814709 4 Cl s 160 1.787522 5 Br px
53 1.601366 2 Cl py 91 -1.561681 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 1.000401D-01
MO Center= 1.4D-01, -6.9D-02, -2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -9.195248 2 Cl s 16 9.015418 1 C py
125 4.901169 4 Cl s 88 4.293730 3 Cl s
53 2.514446 2 Cl py 164 -1.794702 5 Br py
128 -1.713860 4 Cl pz 17 1.607789 1 C pz
91 1.477657 3 Cl pz 161 -0.740207 5 Br py
Vector 62 Occ=0.000000D+00 E= 1.000415D-01
MO Center= 1.4D-01, 6.9D-02, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.015289 1 C pz 88 8.138455 3 Cl s
125 -7.787597 4 Cl s 91 2.005397 3 Cl pz
127 -1.953396 4 Cl py 165 -1.794688 5 Br pz
16 -1.607912 1 C py 90 1.237907 3 Cl py
128 1.181067 4 Cl pz 54 -1.170977 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.091627D-01
MO Center= -1.0D+00, -1.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.448852 4 Cl s 17 -7.114644 1 C pz
16 5.612402 1 C py 88 -5.306958 3 Cl s
51 -4.154627 2 Cl s 126 2.705062 4 Cl px
54 1.989760 2 Cl pz 90 -1.952233 3 Cl py
89 -1.517125 3 Cl px 127 1.385684 4 Cl py
Vector 64 Occ=0.000000D+00 E= 1.091627D-01
MO Center= -1.0D+00, 1.9D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.510070 2 Cl s 88 -7.862463 3 Cl s
16 -7.114687 1 C py 17 -5.611915 1 C pz
52 2.438027 2 Cl px 89 -2.246985 3 Cl px
53 -1.864157 2 Cl py 91 -1.858974 3 Cl pz
128 1.485197 4 Cl pz 127 1.429023 4 Cl py
Vector 65 Occ=0.000000D+00 E= 1.112781D-01
MO Center= -8.4D-01, -5.0D-05, 9.8D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.410684 1 C s 15 -12.925068 1 C px
51 -12.382759 2 Cl s 88 -12.368165 3 Cl s
125 -12.381258 4 Cl s 147 8.653342 5 Br s
53 3.898209 2 Cl py 91 -3.798025 3 Cl pz
128 2.949144 4 Cl pz 127 -2.686744 4 Cl py
Vector 66 Occ=0.000000D+00 E= 1.127590D-01
MO Center= -1.0D+00, -7.3D-04, -3.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.768338 2 Cl pz 90 1.726636 3 Cl py
127 -1.338714 4 Cl py 128 -1.220353 4 Cl pz
91 -0.548017 3 Cl pz 53 -0.387795 2 Cl py
50 -0.381288 2 Cl pz 86 -0.371843 3 Cl py
123 0.288736 4 Cl py 124 0.262668 4 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.261081D-01
MO Center= -8.3D-01, 1.5D-04, 1.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.929175 1 C s 15 5.605594 1 C px
51 -2.889069 2 Cl s 88 -2.885418 3 Cl s
125 -2.887237 4 Cl s 52 -2.002116 2 Cl px
89 -2.001655 3 Cl px 126 -2.001939 4 Cl px
146 -1.829547 5 Br s 35 0.897679 2 Cl s
Vector 68 Occ=0.000000D+00 E= 1.303003D-01
MO Center= -6.8D-01, 2.2D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.942872 2 Cl s 125 -3.546759 4 Cl s
53 -2.311678 2 Cl py 35 -1.877757 2 Cl s
127 -1.740436 4 Cl py 109 1.689775 4 Cl s
128 1.201969 4 Cl pz 90 -0.856734 3 Cl py
16 0.547937 1 C py 161 -0.537112 5 Br py
Vector 69 Occ=0.000000D+00 E= 1.303023D-01
MO Center= -6.8D-01, -2.2D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.324581 3 Cl s 125 -2.502437 4 Cl s
91 2.415918 3 Cl pz 72 -2.059942 3 Cl s
51 -1.818744 2 Cl s 128 1.531727 4 Cl pz
109 1.192748 4 Cl s 54 0.961102 2 Cl pz
53 0.872059 2 Cl py 35 0.866801 2 Cl s
Vector 70 Occ=0.000000D+00 E= 1.802911D-01
MO Center= 3.0D-01, 6.5D-02, 3.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.875409 2 Cl s 125 -2.922352 4 Cl s
88 -1.952156 3 Cl s 185 1.724409 5 Br dxy
53 -1.676769 2 Cl py 35 -1.628003 2 Cl s
16 -1.283690 1 C py 109 0.976031 4 Cl s
164 -0.831516 5 Br py 52 0.821341 2 Cl px
Vector 71 Occ=0.000000D+00 E= 1.802913D-01
MO Center= 3.0D-01, -6.5D-02, -3.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.500874 3 Cl s 125 -3.942358 4 Cl s
186 -1.724389 5 Br dxz 72 -1.503509 3 Cl s
91 1.504573 3 Cl pz 109 1.316427 4 Cl s
17 1.283287 1 C pz 128 1.007564 4 Cl pz
127 -0.956081 4 Cl py 165 0.831565 5 Br pz
Vector 72 Occ=0.000000D+00 E= 2.086928D-01
MO Center= 9.3D-01, -1.7D-05, -5.0D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 82.104810 1 C s 51 -23.035003 2 Cl s
88 -23.033588 3 Cl s 125 -23.034149 4 Cl s
147 -14.847319 5 Br s 53 5.598154 2 Cl py
91 -5.458066 3 Cl pz 128 4.238053 4 Cl pz
163 3.906992 5 Br px 127 -3.855646 4 Cl py
Vector 73 Occ=0.000000D+00 E= 2.216314D-01
MO Center= 1.4D+00, -1.1D-01, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.763890 4 Cl s 17 -9.818942 1 C pz
16 9.703776 1 C py 51 -7.910383 2 Cl s
88 -6.853002 3 Cl s 128 -2.252546 4 Cl pz
127 1.961125 4 Cl py 126 1.831996 4 Cl px
90 -1.754411 3 Cl py 54 1.644116 2 Cl pz
Vector 74 Occ=0.000000D+00 E= 2.216318D-01
MO Center= 1.4D+00, 1.1D-01, -1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -13.089864 3 Cl s 51 12.481055 2 Cl s
16 -9.818896 1 C py 17 -9.703368 1 C pz
91 -2.744856 3 Cl pz 53 -2.646334 2 Cl py
89 -1.624338 3 Cl px 52 1.548709 2 Cl px
164 1.378789 5 Br py 165 1.362574 5 Br pz
Vector 75 Occ=0.000000D+00 E= 2.406906D-01
MO Center= 1.7D+00, 4.7D-05, 7.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 10.379290 5 Br s 14 -4.981655 1 C s
184 -4.348839 5 Br dxx 10 3.660974 1 C s
187 -2.642661 5 Br dyy 189 -2.642575 5 Br dzz
146 2.313014 5 Br s 178 -1.856582 5 Br dxx
11 1.770005 1 C px 145 -1.713428 5 Br s
Vector 76 Occ=0.000000D+00 E= 2.605040D-01
MO Center= 2.0D-02, 6.7D-05, 6.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.548217 1 C s 51 -16.422201 2 Cl s
88 -16.420232 3 Cl s 125 -16.421061 4 Cl s
147 -6.443323 5 Br s 160 5.301146 5 Br px
53 3.917463 2 Cl py 91 -3.819145 3 Cl pz
146 -3.205000 5 Br s 128 2.965579 4 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.796851D-01
MO Center= 2.3D-01, -1.0D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.066063 2 Cl s 125 -5.613752 4 Cl s
16 -5.210086 1 C py 161 2.810575 5 Br py
53 -1.970873 2 Cl py 35 -1.939977 2 Cl s
155 1.828329 5 Br py 109 1.540847 4 Cl s
88 -1.453781 3 Cl s 128 1.420210 4 Cl pz
Vector 78 Occ=0.000000D+00 E= 2.796864D-01
MO Center= 2.3D-01, 1.0D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 7.320868 3 Cl s 17 5.210321 1 C pz
125 -4.918349 4 Cl s 162 -2.810775 5 Br pz
51 -2.401095 2 Cl s 72 -2.009353 3 Cl s
91 1.995644 3 Cl pz 156 -1.828491 5 Br pz
89 1.377199 3 Cl px 207 1.379438 5 Br fyyz
Vector 79 Occ=0.000000D+00 E= 3.147788D-01
MO Center= -1.9D-01, 6.6D-02, -1.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.758301 1 C pz 162 -3.640167 5 Br pz
125 -3.363432 4 Cl s 88 2.939126 3 Cl s
16 -2.316857 1 C py 156 -2.299279 5 Br pz
109 -2.095488 4 Cl s 72 1.831755 3 Cl s
54 -1.715740 2 Cl pz 202 1.682927 5 Br fxxz
Vector 80 Occ=0.000000D+00 E= 3.147790D-01
MO Center= -1.9D-01, -6.6D-02, 1.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.758468 1 C py 51 -3.639660 2 Cl s
161 -3.640241 5 Br py 17 2.316583 1 C pz
155 -2.299310 5 Br py 35 -2.267642 2 Cl s
88 2.184644 3 Cl s 201 1.682951 5 Br fxxy
206 1.674866 5 Br fyyy 208 1.674866 5 Br fyzz
Vector 81 Occ=0.000000D+00 E= 3.311974D-01
MO Center= 6.4D-01, -9.8D-05, -1.1D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.782503 5 Br s 160 -4.802376 5 Br px
10 -4.279961 1 C s 14 -1.940725 1 C s
184 1.906490 5 Br dxx 146 1.881916 5 Br s
187 -1.889538 5 Br dyy 189 -1.889530 5 Br dzz
11 -1.807044 1 C px 163 -1.506797 5 Br px
Vector 82 Occ=0.000000D+00 E= 3.531499D-01
MO Center= -7.0D-01, 7.9D-05, 2.1D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.106350 1 C s 51 -9.109876 2 Cl s
88 -9.110399 3 Cl s 125 -9.110299 4 Cl s
15 -8.887953 1 C px 11 2.919544 1 C px
53 2.554728 2 Cl py 91 -2.490958 3 Cl pz
160 2.195214 5 Br px 147 2.065548 5 Br s
Vector 83 Occ=0.000000D+00 E= 3.666016D-01
MO Center= -1.0D+00, -8.1D-04, -1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.816167 1 C s 10 15.321351 1 C s
51 -6.895165 2 Cl s 88 -6.892549 3 Cl s
125 -6.891535 4 Cl s 160 4.284872 5 Br px
6 -4.210335 1 C s 146 -4.028424 5 Br s
35 -2.917197 2 Cl s 72 -2.918030 3 Cl s
Vector 84 Occ=0.000000D+00 E= 3.673307D-01
MO Center= -8.3D-01, 9.6D-02, 2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.792039 1 C py 51 -4.113641 2 Cl s
125 3.962537 4 Cl s 35 1.797054 2 Cl s
109 -1.725876 4 Cl s 53 1.571120 2 Cl py
128 -1.572207 4 Cl pz 12 -1.509258 1 C py
49 -1.491302 2 Cl py 17 -1.353996 1 C pz
Vector 85 Occ=0.000000D+00 E= 3.673334D-01
MO Center= -8.3D-01, -9.5D-02, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.793374 1 C pz 88 4.665549 3 Cl s
125 -2.467092 4 Cl s 51 -2.194666 2 Cl s
72 -2.033888 3 Cl s 91 1.836048 3 Cl pz
87 -1.687679 3 Cl pz 13 -1.509796 1 C pz
16 1.354042 1 C py 127 -1.316292 4 Cl py
Vector 86 Occ=0.000000D+00 E= 3.740848D-01
MO Center= -8.2D-01, 1.0D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.233890 4 Cl s 16 3.116561 1 C py
51 -2.995532 2 Cl s 12 -1.439922 1 C py
109 -1.239044 4 Cl s 17 -1.228724 1 C pz
126 1.155826 4 Cl px 35 1.146921 2 Cl s
52 -1.070133 2 Cl px 128 -0.766062 4 Cl pz
Vector 87 Occ=0.000000D+00 E= 3.740862D-01
MO Center= -8.2D-01, -1.0D-01, -5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.591850 3 Cl s 17 3.114515 1 C pz
51 -2.008761 2 Cl s 125 -1.592374 4 Cl s
13 -1.439084 1 C pz 72 -1.377482 3 Cl s
89 1.285031 3 Cl px 16 1.228898 1 C py
85 -0.843495 3 Cl px 91 0.824376 3 Cl pz
Vector 88 Occ=0.000000D+00 E= 3.869310D-01
MO Center= -1.1D+00, -8.0D-05, -8.4D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.829881 2 Cl pz 90 0.809384 3 Cl py
50 -0.707246 2 Cl pz 86 -0.689359 3 Cl py
63 0.631315 2 Cl dxz 127 -0.628481 4 Cl py
99 0.615664 3 Cl dxy 128 -0.571508 4 Cl pz
123 0.535603 4 Cl py 124 0.486841 4 Cl pz
Vector 89 Occ=0.000000D+00 E= 3.996494D-01
MO Center= -8.0D-01, -2.6D-01, -2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.870166 1 C py 86 -1.429517 3 Cl py
51 -1.159623 2 Cl s 161 -0.887964 5 Br py
35 -0.845674 2 Cl s 125 0.840581 4 Cl s
123 -0.803683 4 Cl py 12 0.768475 1 C py
124 -0.771611 4 Cl pz 48 -0.749106 2 Cl px
Vector 90 Occ=0.000000D+00 E= 3.996497D-01
MO Center= -8.0D-01, 2.6D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.870267 1 C pz 50 -1.474822 2 Cl pz
88 1.155308 3 Cl s 162 -0.887943 5 Br pz
125 -0.854344 4 Cl s 72 0.842534 3 Cl s
123 -0.829516 4 Cl py 13 0.768403 1 C pz
85 0.745073 3 Cl px 124 -0.714089 4 Cl pz
Vector 91 Occ=0.000000D+00 E= 4.044810D-01
MO Center= -9.0D-01, -3.2D-04, -3.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.995434 2 Cl pz 90 0.970885 3 Cl py
50 -0.883852 2 Cl pz 86 -0.862837 3 Cl py
127 -0.753707 4 Cl py 128 -0.685752 4 Cl pz
123 0.669316 4 Cl py 124 0.609290 4 Cl pz
63 -0.565846 2 Cl dxz 99 -0.551708 3 Cl dxy
Vector 92 Occ=0.000000D+00 E= 4.051736D-01
MO Center= -1.6D+00, -4.2D-05, -1.4D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.834710 1 C s 15 -2.991657 1 C px
35 -2.036035 2 Cl s 72 -2.035133 3 Cl s
109 -2.035601 4 Cl s 10 -1.787096 1 C s
51 -1.500291 2 Cl s 88 -1.500742 3 Cl s
125 -1.500694 4 Cl s 147 1.429810 5 Br s
Vector 93 Occ=0.000000D+00 E= 4.262433D-01
MO Center= -1.1D+00, -7.7D-02, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.524047 3 Cl s 125 -2.628986 4 Cl s
51 -1.897289 2 Cl s 72 -1.609426 3 Cl s
87 1.330102 3 Cl pz 13 1.267775 1 C pz
85 1.227149 3 Cl px 162 1.189238 5 Br pz
91 1.019187 3 Cl pz 109 0.934882 4 Cl s
Vector 94 Occ=0.000000D+00 E= 4.262467D-01
MO Center= -1.1D+00, 7.7D-02, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.131684 2 Cl s 125 -3.707725 4 Cl s
35 -1.469142 2 Cl s 109 1.318821 4 Cl s
12 -1.267688 1 C py 49 -1.269294 2 Cl py
161 -1.189079 5 Br py 48 1.120106 2 Cl px
122 -1.005510 4 Cl px 53 -0.961202 2 Cl py
Vector 95 Occ=0.000000D+00 E= 4.483546D-01
MO Center= -6.4D-01, -1.1D-01, 7.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.950843 4 Cl px 50 0.936013 2 Cl pz
86 -0.837674 3 Cl py 126 0.624126 4 Cl px
85 0.575404 3 Cl px 202 0.569776 5 Br fxxz
186 -0.545559 5 Br dxz 156 -0.495169 5 Br pz
13 -0.478165 1 C pz 54 -0.457428 2 Cl pz
Vector 96 Occ=0.000000D+00 E= 4.483561D-01
MO Center= -6.4D-01, 1.1D-01, -7.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.881134 2 Cl px 85 -0.765689 3 Cl px
123 -0.704973 4 Cl py 124 -0.706500 4 Cl pz
52 -0.578429 2 Cl px 201 -0.569808 5 Br fxxy
185 0.545572 5 Br dxy 89 0.502660 3 Cl px
155 0.495203 5 Br py 87 0.487355 3 Cl pz
Vector 97 Occ=0.000000D+00 E= 4.653272D-01
MO Center= 1.8D-01, -1.1D-05, -9.1D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.189327 1 C s 147 -15.423055 5 Br s
51 -6.377637 2 Cl s 88 -6.377663 3 Cl s
125 -6.377923 4 Cl s 160 5.634078 5 Br px
35 -5.078300 2 Cl s 72 -5.078380 3 Cl s
109 -5.077992 4 Cl s 15 3.171538 1 C px
Vector 98 Occ=0.000000D+00 E= 4.870210D-01
MO Center= 6.3D-02, 1.3D-01, 5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.084625 4 Cl s 51 5.851185 2 Cl s
109 5.293404 4 Cl s 35 -5.089716 2 Cl s
16 -4.052092 1 C py 108 -2.071405 4 Cl s
34 1.991709 2 Cl s 161 1.497473 5 Br py
17 1.446689 1 C pz 185 -1.398371 5 Br dxy
Vector 99 Occ=0.000000D+00 E= 4.870240D-01
MO Center= 6.3D-02, -1.3D-01, -5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 6.890516 3 Cl s 72 -5.994868 3 Cl s
17 4.051620 1 C pz 51 -3.647950 2 Cl s
125 -3.243019 4 Cl s 35 3.173550 2 Cl s
109 2.821305 4 Cl s 71 2.345880 3 Cl s
103 1.579649 3 Cl dzz 91 1.495488 3 Cl pz
Vector 100 Occ=0.000000D+00 E= 5.653252D-01
MO Center= -8.2D-01, -3.6D-01, -2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.908726 3 Cl s 109 -4.097951 4 Cl s
88 -2.472342 3 Cl s 125 2.062304 4 Cl s
186 1.826890 5 Br dxz 71 -1.750678 3 Cl s
162 -1.676818 5 Br pz 108 1.461531 4 Cl s
91 -1.297513 3 Cl pz 13 1.239993 1 C pz
Vector 101 Occ=0.000000D+00 E= 5.653294D-01
MO Center= -8.2D-01, 3.6D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.200169 2 Cl s 109 -3.302607 4 Cl s
51 -2.616572 2 Cl s 72 -1.898412 3 Cl s
34 -1.854616 2 Cl s 185 -1.826885 5 Br dxy
161 1.676785 5 Br py 125 1.664041 4 Cl s
53 1.353212 2 Cl py 12 -1.240097 1 C py
Vector 102 Occ=0.000000D+00 E= 5.766514D-01
MO Center= 1.1D+00, -4.1D-02, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 7.155327 3 Cl s 17 7.048050 1 C pz
125 -3.838679 4 Cl s 51 -3.316079 2 Cl s
186 2.337833 5 Br dxz 16 1.926644 1 C py
13 1.896733 1 C pz 72 1.437386 3 Cl s
180 -1.267453 5 Br dxz 91 1.201924 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 5.766520D-01
MO Center= 1.1D+00, 4.2D-02, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.048370 1 C py 51 -6.348007 2 Cl s
125 6.046324 4 Cl s 185 2.337738 5 Br dxy
17 -1.926798 1 C pz 12 1.896753 1 C py
35 -1.275483 2 Cl s 179 -1.267398 5 Br dxy
109 1.214563 4 Cl s 164 -1.163478 5 Br py
Vector 104 Occ=0.000000D+00 E= 5.919401D-01
MO Center= -2.0D-01, -2.3D-05, -1.1D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.505091 1 C s 51 -10.869324 2 Cl s
88 -10.869681 3 Cl s 125 -10.868697 4 Cl s
147 -8.405982 5 Br s 160 6.129221 5 Br px
10 -3.577564 1 C s 146 -3.485594 5 Br s
35 3.151096 2 Cl s 72 3.149868 3 Cl s
Vector 105 Occ=0.000000D+00 E= 5.971710D-01
MO Center= -8.8D-01, 2.9D-05, 1.5D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.280498 2 Cl pz 86 1.248514 3 Cl py
54 -0.979992 2 Cl pz 123 -0.969309 4 Cl py
90 -0.955523 3 Cl py 124 -0.882128 4 Cl pz
127 0.742590 4 Cl py 128 0.674362 4 Cl pz
65 -0.618607 2 Cl dyz 102 0.554416 3 Cl dyz
Vector 106 Occ=0.000000D+00 E= 5.992814D-01
MO Center= 8.2D-01, -1.5D-01, 7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.213102 4 Cl s 88 -4.031848 3 Cl s
17 -3.412747 1 C pz 16 2.174570 1 C py
51 -2.175898 2 Cl s 188 1.831443 5 Br dyz
182 -1.710791 5 Br dyz 109 -1.487292 4 Cl s
126 1.492803 4 Cl px 72 0.964889 3 Cl s
Vector 107 Occ=0.000000D+00 E= 5.992842D-01
MO Center= 8.2D-01, 1.5D-01, -7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.917302 2 Cl s 88 -4.840797 3 Cl s
16 -3.412686 1 C py 17 -2.174643 1 C pz
35 -1.416363 2 Cl s 52 1.421674 2 Cl px
72 1.158424 3 Cl s 89 -1.163687 3 Cl px
53 -1.083999 2 Cl py 125 -1.069421 4 Cl s
Vector 108 Occ=0.000000D+00 E= 6.273983D-01
MO Center= 1.6D+00, 2.5D-05, 3.4D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.654697 1 C s 14 -13.089451 1 C s
51 4.614620 2 Cl s 88 4.613535 3 Cl s
125 4.614245 4 Cl s 6 -3.967314 1 C s
11 3.288729 1 C px 184 -3.240414 5 Br dxx
35 -2.452102 2 Cl s 72 -2.451468 3 Cl s
Vector 109 Occ=0.000000D+00 E= 6.907883D-01
MO Center= -2.1D-01, 3.4D-05, 1.3D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.452867 1 C s 14 12.590635 1 C s
160 10.009106 5 Br px 6 -5.510726 1 C s
184 -4.793784 5 Br dxx 146 -3.636167 5 Br s
147 -3.046402 5 Br s 24 -2.906125 1 C dxx
27 -2.902208 1 C dyy 29 -2.902198 1 C dzz
Vector 110 Occ=0.000000D+00 E= 7.207375D-01
MO Center= 3.4D-01, -5.5D-02, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.759368 4 Cl s 125 -5.561984 4 Cl s
35 -3.560280 2 Cl s 51 3.438299 2 Cl s
16 -3.004855 1 C py 17 2.515554 1 C pz
72 -2.199143 3 Cl s 108 -2.169321 4 Cl s
88 2.123679 3 Cl s 204 1.995441 5 Br fxyz
Vector 111 Occ=0.000000D+00 E= 7.207385D-01
MO Center= 3.4D-01, 5.5D-02, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.380396 3 Cl s 88 -5.196034 3 Cl s
35 -4.594989 2 Cl s 51 4.437477 2 Cl s
17 -3.004741 1 C pz 16 -2.515687 1 C py
71 -2.026545 3 Cl s 34 1.730698 2 Cl s
91 -1.681048 3 Cl pz 53 -1.484465 2 Cl py
Vector 112 Occ=0.000000D+00 E= 7.350978D-01
MO Center= 6.7D-01, 3.3D-06, -5.7D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -11.769872 1 C s 10 11.556861 1 C s
147 3.267025 5 Br s 51 3.018646 2 Cl s
88 3.018505 3 Cl s 125 3.018448 4 Cl s
6 -2.696217 1 C s 11 2.034444 1 C px
35 -1.949407 2 Cl s 72 -1.949748 3 Cl s
Vector 113 Occ=0.000000D+00 E= 7.434206D-01
MO Center= 1.3D+00, 1.3D-05, 1.1D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 2.007658 5 Br fyyz 208 1.506488 5 Br fyzz
209 -0.669210 5 Br fzzz 206 -0.502197 5 Br fyyy
50 -0.396559 2 Cl pz 86 -0.386656 3 Cl py
123 0.300255 4 Cl py 124 0.273063 4 Cl pz
197 -0.220264 5 Br fyyz 54 0.208586 2 Cl pz
Vector 114 Occ=0.000000D+00 E= 8.036581D-01
MO Center= -9.6D-01, -8.2D-04, -8.5D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.821995 1 C s 35 -8.039525 2 Cl s
72 -8.047062 3 Cl s 109 -8.042955 4 Cl s
14 -5.664952 1 C s 6 -4.299529 1 C s
11 -3.714135 1 C px 146 -2.695144 5 Br s
34 2.572622 2 Cl s 51 2.580019 2 Cl s
Vector 115 Occ=0.000000D+00 E= 8.071027D-01
MO Center= 9.2D-02, -1.4D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.059542 3 Cl s 156 3.093817 5 Br pz
109 -2.477781 4 Cl s 202 -2.330480 5 Br fxxz
71 -1.836390 3 Cl s 35 -1.604572 2 Cl s
153 1.598518 5 Br pz 162 1.339333 5 Br pz
207 -1.303241 5 Br fyyz 209 -1.303648 5 Br fzzz
Vector 116 Occ=0.000000D+00 E= 8.071102D-01
MO Center= 9.2D-02, 1.4D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.779922 2 Cl s 109 -3.265030 4 Cl s
155 -3.093825 5 Br py 201 2.330477 5 Br fxxy
34 -1.708236 2 Cl s 152 -1.598523 5 Br py
108 1.476836 4 Cl s 161 -1.339391 5 Br py
206 1.303457 5 Br fyyy 208 1.303928 5 Br fyzz
Vector 117 Occ=0.000000D+00 E= 8.411186D-01
MO Center= 8.6D-01, 3.0D-05, -5.7D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.645995 1 C s 10 11.754779 1 C s
146 7.375418 5 Br s 147 4.296559 5 Br s
178 -4.246993 5 Br dxx 51 -4.185412 2 Cl s
88 -4.185246 3 Cl s 125 -4.185191 4 Cl s
184 -4.042648 5 Br dxx 145 -3.785054 5 Br s
Vector 118 Occ=0.000000D+00 E= 8.965336D-01
MO Center= 7.0D-01, 1.9D-01, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.447829 2 Cl s 109 -5.216817 4 Cl s
155 3.741030 5 Br py 34 -2.324556 2 Cl s
201 -2.328178 5 Br fxxy 204 2.291534 5 Br fxyz
12 -2.238157 1 C py 152 1.934073 5 Br py
108 1.880772 4 Cl s 206 -1.642829 5 Br fyyy
Vector 119 Occ=0.000000D+00 E= 8.965363D-01
MO Center= 7.0D-01, -1.9D-01, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.734590 3 Cl s 109 -4.433127 4 Cl s
156 -3.741176 5 Br pz 71 -2.428025 3 Cl s
204 2.353881 5 Br fxyz 202 2.328192 5 Br fxxz
35 -2.300832 2 Cl s 13 2.238024 1 C pz
153 -1.934148 5 Br pz 207 1.642943 5 Br fyyz
Vector 120 Occ=0.000000D+00 E= 9.524849D-01
MO Center= 9.9D-01, -3.5D-04, 3.8D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.845606 1 C s 146 -13.724222 5 Br s
147 -10.788876 5 Br s 10 9.141071 1 C s
160 5.509972 5 Br px 154 5.043591 5 Br px
145 3.828361 5 Br s 51 -3.465023 2 Cl s
88 -3.464297 3 Cl s 125 -3.462149 4 Cl s
Vector 121 Occ=0.000000D+00 E= 9.580751D-01
MO Center= 1.3D+00, -2.5D-02, 2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.680057 5 Br py 156 6.186852 5 Br pz
161 4.071038 5 Br py 206 -3.981577 5 Br fyyy
208 -3.981614 5 Br fyzz 162 3.770549 5 Br pz
207 -3.687666 5 Br fyyz 209 -3.687657 5 Br fzzz
152 3.526570 5 Br py 153 3.266195 5 Br pz
Vector 122 Occ=0.000000D+00 E= 9.580812D-01
MO Center= 1.3D+00, 2.5D-02, -2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -6.679916 5 Br pz 155 6.186894 5 Br py
162 -4.071104 5 Br pz 207 3.981814 5 Br fyyz
209 3.981494 5 Br fzzz 161 3.770542 5 Br py
206 -3.687558 5 Br fyyy 208 -3.687981 5 Br fyzz
153 -3.526491 5 Br pz 125 -3.477922 4 Cl s
Vector 123 Occ=0.000000D+00 E= 9.977637D-01
MO Center= -1.4D-01, -2.5D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.579625 1 C py 35 -3.354067 2 Cl s
109 2.421667 4 Cl s 201 -2.120739 5 Br fxxy
185 1.994224 5 Br dxy 16 1.368817 1 C py
161 -1.249620 5 Br py 72 0.932506 3 Cl s
102 -0.898012 3 Cl dyz 124 -0.879549 4 Cl pz
Vector 124 Occ=0.000000D+00 E= 9.977741D-01
MO Center= -1.4D-01, 2.5D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.579840 1 C pz 72 3.335024 3 Cl s
109 -2.474817 4 Cl s 202 -2.120980 5 Br fxxz
186 1.994110 5 Br dxz 17 1.368417 1 C pz
162 -1.249285 5 Br pz 65 1.016851 2 Cl dyz
123 -0.882406 4 Cl py 35 -0.859566 2 Cl s
Vector 125 Occ=0.000000D+00 E= 1.061802D+00
MO Center= 9.3D-01, 1.6D-05, -3.0D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.856282 1 C s 160 12.410331 5 Br px
51 -8.711804 2 Cl s 88 -8.711512 3 Cl s
125 -8.711576 4 Cl s 147 -8.420851 5 Br s
154 7.838900 5 Br px 203 -7.324013 5 Br fxyy
205 -7.324053 5 Br fxzz 184 -5.130446 5 Br dxx
Vector 126 Occ=0.000000D+00 E= 1.116570D+00
MO Center= 4.0D-01, 1.3D-05, 1.1D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.363086 1 C s 154 4.222860 5 Br px
11 3.889728 1 C px 51 -3.584476 2 Cl s
88 -3.584461 3 Cl s 125 -3.584425 4 Cl s
146 -3.345389 5 Br s 15 -2.573076 1 C px
10 -2.499718 1 C s 151 2.204341 5 Br px
Vector 127 Occ=0.000000D+00 E= 1.159369D+00
MO Center= 3.0D-01, -1.9D-03, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -4.234071 5 Br fxxz 13 3.978600 1 C pz
156 2.563586 5 Br pz 72 2.091032 3 Cl s
201 -1.840025 5 Br fxxy 12 1.729191 1 C py
26 1.481787 1 C dxz 153 1.381041 5 Br pz
17 -1.339585 1 C pz 28 -1.261478 1 C dyz
Vector 128 Occ=0.000000D+00 E= 1.159370D+00
MO Center= 3.0D-01, 2.0D-03, 1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -4.234034 5 Br fxxy 12 3.979232 1 C py
155 2.563685 5 Br py 28 2.218493 1 C dyz
109 1.917291 4 Cl s 202 1.840072 5 Br fxxz
13 -1.729170 1 C pz 35 -1.705608 2 Cl s
25 1.481535 1 C dxy 152 1.381096 5 Br py
Vector 129 Occ=0.000000D+00 E= 1.217885D+00
MO Center= -2.6D-01, -2.7D-02, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.359860 3 Cl s 13 3.339606 1 C pz
26 -3.054640 1 C dxz 109 -2.565652 4 Cl s
88 -2.317282 3 Cl s 17 -2.019495 1 C pz
28 -1.853937 1 C dyz 202 1.848316 5 Br fxxz
35 -1.794520 2 Cl s 125 1.363790 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.217894D+00
MO Center= -2.6D-01, 2.7D-02, 4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.998370 2 Cl s 109 -3.553058 4 Cl s
12 -3.339555 1 C py 25 3.054913 1 C dxy
51 -2.125351 2 Cl s 28 -2.114665 1 C dyz
16 2.019365 1 C py 125 1.888344 4 Cl s
201 -1.848625 5 Br fxxy 49 -1.254015 2 Cl py
Vector 131 Occ=0.000000D+00 E= 1.287414D+00
MO Center= 5.2D-01, 2.5D-05, 2.3D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.032766 1 C s 11 7.817571 1 C px
178 -5.967559 5 Br dxx 200 4.603467 5 Br fxxx
160 3.667025 5 Br px 15 -3.575860 1 C px
184 -3.423020 5 Br dxx 146 2.563198 5 Br s
181 -2.409741 5 Br dyy 183 -2.409746 5 Br dzz
Vector 132 Occ=0.000000D+00 E= 1.465674D+00
MO Center= -4.7D-01, -9.5D-06, -9.3D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.444938 1 C s 14 -13.153727 1 C s
146 -9.940799 5 Br s 6 -5.484376 1 C s
27 -5.052421 1 C dyy 29 -5.052301 1 C dzz
24 -4.995427 1 C dxx 178 3.507127 5 Br dxx
51 3.093477 2 Cl s 88 3.093455 3 Cl s
Vector 133 Occ=0.000000D+00 E= 1.682358D+00
MO Center= -9.7D-01, -7.6D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.901666 3 Cl s 109 -10.473183 4 Cl s
88 -4.040189 3 Cl s 98 -3.795258 3 Cl dxx
103 -3.802703 3 Cl dzz 101 -3.774198 3 Cl dyy
125 3.555480 4 Cl s 138 3.360450 4 Cl dyy
135 3.339787 4 Cl dxx 140 3.307049 4 Cl dzz
Vector 134 Occ=0.000000D+00 E= 1.682365D+00
MO Center= -9.7D-01, 7.6D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 12.918359 2 Cl s 109 -7.694454 4 Cl s
72 -5.223723 3 Cl s 51 -4.385773 2 Cl s
64 -4.141037 2 Cl dyy 61 -4.119460 2 Cl dxx
66 -4.083029 2 Cl dzz 125 2.612196 4 Cl s
140 2.491069 4 Cl dzz 135 2.453635 4 Cl dxx
Vector 135 Occ=0.000000D+00 E= 1.701263D+00
MO Center= -1.5D-01, -2.1D-05, 2.6D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 39.402236 5 Br s 145 -11.911172 5 Br s
181 -11.269169 5 Br dyy 183 -11.269165 5 Br dzz
178 -10.677456 5 Br dxx 10 9.255718 1 C s
35 -7.111625 2 Cl s 72 -7.109488 3 Cl s
109 -7.112746 4 Cl s 14 -6.420327 1 C s
Vector 136 Occ=0.000000D+00 E= 1.829759D+00
MO Center= 1.0D+00, 2.4D-06, 5.1D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 56.413706 5 Br s 145 -17.409353 5 Br s
178 -16.620816 5 Br dxx 181 -16.122129 5 Br dyy
183 -16.122138 5 Br dzz 147 11.693085 5 Br s
187 -9.197947 5 Br dyy 189 -9.197939 5 Br dzz
184 -8.572175 5 Br dxx 10 -7.259739 1 C s
Vector 137 Occ=0.000000D+00 E= 1.898045D+00
MO Center= 1.3D+00, 4.1D-02, -1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.177625 2 Cl s 51 -2.086217 2 Cl s
193 -1.662618 5 Br fxyy 195 1.662686 5 Br fxzz
72 -1.552599 3 Cl s 88 1.487333 3 Cl s
203 1.227867 5 Br fxyy 205 -1.227840 5 Br fxzz
181 -1.085438 5 Br dyy 183 1.085121 5 Br dzz
Vector 138 Occ=0.000000D+00 E= 1.898046D+00
MO Center= 1.3D+00, -4.1D-02, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.325392 5 Br fxyz 204 -2.455779 5 Br fxyz
182 2.170536 5 Br dyz 109 2.153613 4 Cl s
176 -2.084958 5 Br dyz 125 -2.063140 4 Cl s
72 -1.618150 3 Cl s 88 1.550014 3 Cl s
17 0.977512 1 C pz 188 -0.966378 5 Br dyz
Vector 139 Occ=0.000000D+00 E= 1.921150D+00
MO Center= 1.5D+00, -9.4D-08, 2.7D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.729359 5 Br fyyz 198 2.048221 5 Br fyzz
207 -1.829220 5 Br fyyz 208 -1.372696 5 Br fyzz
199 -0.909913 5 Br fzzz 196 -0.682805 5 Br fyyy
209 0.609616 5 Br fzzz 206 0.457487 5 Br fyyy
57 0.145893 2 Cl dxz 93 0.142240 3 Cl dxy
Vector 140 Occ=0.000000D+00 E= 1.942487D+00
MO Center= 1.4D+00, 2.0D-05, 9.2D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.794306 1 C s 147 -3.090338 5 Br s
198 2.677546 5 Br fyzz 10 2.275213 1 C s
146 -2.141810 5 Br s 197 -2.009339 5 Br fyyz
51 -1.932251 2 Cl s 88 -1.932029 3 Cl s
125 -1.932486 4 Cl s 208 -1.873977 5 Br fyzz
Vector 141 Occ=0.000000D+00 E= 1.956054D+00
MO Center= 1.5D+00, 6.7D-02, -7.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.884738 2 Cl s 88 -3.835559 3 Cl s
16 -2.969389 1 C py 17 -2.642621 1 C pz
155 -1.886725 5 Br py 193 -1.693062 5 Br fxyy
195 1.693066 5 Br fxzz 156 -1.679100 5 Br pz
179 1.282653 5 Br dxy 203 1.257435 5 Br fxyy
Vector 142 Occ=0.000000D+00 E= 1.956057D+00
MO Center= 1.5D+00, -6.7D-02, 7.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.457314 4 Cl s 194 3.386205 5 Br fxyz
17 -2.969363 1 C pz 16 2.642753 1 C py
204 -2.514957 5 Br fxyz 88 -2.270929 3 Cl s
51 -2.186750 2 Cl s 156 -1.886456 5 Br pz
182 -1.778667 5 Br dyz 155 1.678825 5 Br py
Vector 143 Occ=0.000000D+00 E= 1.980004D+00
MO Center= 1.2D+00, 5.4D-03, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -3.325199 5 Br fxxz 192 3.084082 5 Br fxxz
72 1.574265 3 Cl s 13 1.474454 1 C pz
201 -1.074104 5 Br fxxy 191 0.996327 5 Br fxxy
197 -0.956485 5 Br fyyz 199 -0.956406 5 Br fzzz
180 0.859776 5 Br dxz 35 -0.792048 2 Cl s
Vector 144 Occ=0.000000D+00 E= 1.980006D+00
MO Center= 1.2D+00, -5.4D-03, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.325178 5 Br fxxy 191 3.084074 5 Br fxxy
12 1.474577 1 C py 35 -1.361069 2 Cl s
109 1.366393 4 Cl s 202 1.074234 5 Br fxxz
192 -0.996229 5 Br fxxz 194 0.984908 5 Br fxyz
196 -0.956423 5 Br fyyy 198 -0.956408 5 Br fyzz
Vector 145 Occ=0.000000D+00 E= 2.001547D+00
MO Center= 1.2D+00, 1.6D-03, 1.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.774172 5 Br pz 153 2.752883 5 Br pz
180 -2.736934 5 Br dxz 174 2.207059 5 Br dxz
194 1.935058 5 Br fxyz 159 -1.572208 5 Br pz
197 -1.534043 5 Br fyyz 199 -1.534060 5 Br fzzz
204 -1.509347 5 Br fxyz 186 1.487235 5 Br dxz
Vector 146 Occ=0.000000D+00 E= 2.001550D+00
MO Center= 1.2D+00, -1.6D-03, -1.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.774161 5 Br py 152 2.752878 5 Br py
179 -2.736902 5 Br dxy 173 2.207023 5 Br dxy
158 -1.572207 5 Br py 196 -1.534067 5 Br fyyy
198 -1.534067 5 Br fyzz 185 1.487232 5 Br dxy
201 -1.403212 5 Br fxxy 194 -1.360671 5 Br fxyz
Vector 147 Occ=0.000000D+00 E= 2.060992D+00
MO Center= 1.3D+00, 1.6D-05, 1.6D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.402944 5 Br s 178 -5.199012 5 Br dxx
147 4.826300 5 Br s 14 4.420011 1 C s
145 -2.950716 5 Br s 154 2.954471 5 Br px
10 -2.746805 1 C s 51 -2.499352 2 Cl s
88 -2.499272 3 Cl s 125 -2.499329 4 Cl s
Vector 148 Occ=0.000000D+00 E= 2.094841D+00
MO Center= 4.1D-01, 1.6D-05, 2.5D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.457763 5 Br s 10 -7.267220 1 C s
14 -6.343800 1 C s 181 -5.679709 5 Br dyy
183 -5.679704 5 Br dzz 145 -5.604925 5 Br s
147 3.902411 5 Br s 178 -3.897213 5 Br dxx
160 -3.365937 5 Br px 187 -2.811798 5 Br dyy
Vector 149 Occ=0.000000D+00 E= 2.155175D+00
MO Center= -9.8D-01, -3.8D-05, 1.4D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.189996 2 Cl pz 83 -1.160245 3 Cl py
44 1.091725 2 Cl pz 80 1.064434 3 Cl py
120 0.900865 4 Cl py 50 0.877816 2 Cl pz
86 0.855875 3 Cl py 117 -0.826474 4 Cl py
121 0.819698 4 Cl pz 118 -0.752002 4 Cl pz
Vector 150 Occ=0.000000D+00 E= 2.170251D+00
MO Center= -8.9D-01, -1.8D-01, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.191727 5 Br pz 153 2.400376 5 Br pz
202 -1.449663 5 Br fxxz 159 -1.402842 5 Br pz
192 -1.406434 5 Br fxxz 207 -1.375325 5 Br fyyz
209 -1.375347 5 Br fzzz 84 -1.154043 3 Cl pz
197 -1.125385 5 Br fyyz 199 -1.125353 5 Br fzzz
Vector 151 Occ=0.000000D+00 E= 2.170254D+00
MO Center= -8.9D-01, 1.8D-01, 2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.191976 5 Br py 152 2.400518 5 Br py
201 -1.449740 5 Br fxxy 158 -1.402927 5 Br py
191 -1.406549 5 Br fxxy 206 -1.375442 5 Br fyyy
208 -1.375440 5 Br fyzz 46 -1.153883 2 Cl py
196 -1.125423 5 Br fyyy 198 -1.125422 5 Br fyzz
Vector 152 Occ=0.000000D+00 E= 2.185014D+00
MO Center= -1.4D-01, -3.8D-05, -5.8D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.977565 1 C s 154 11.738855 5 Br px
146 -11.147493 5 Br s 151 6.715807 5 Br px
147 -6.029519 5 Br s 160 5.738536 5 Br px
203 -5.622344 5 Br fxyy 205 -5.622264 5 Br fxzz
190 -4.018658 5 Br fxxx 157 -3.992676 5 Br px
Vector 153 Occ=0.000000D+00 E= 2.217241D+00
MO Center= -8.7D-01, -5.5D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.481941 5 Br py 152 2.567885 5 Br py
156 2.159966 5 Br pz 201 -1.703139 5 Br fxxy
158 -1.502489 5 Br py 206 -1.415130 5 Br fyyy
208 -1.415124 5 Br fyzz 191 -1.261065 5 Br fxxy
196 -1.253747 5 Br fyyy 198 -1.253756 5 Br fyzz
Vector 154 Occ=0.000000D+00 E= 2.217242D+00
MO Center= -8.7D-01, 5.5D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.481027 5 Br pz 153 2.567362 5 Br pz
155 -2.160205 5 Br py 202 -1.702842 5 Br fxxz
159 -1.502179 5 Br pz 207 -1.414816 5 Br fyyz
209 -1.414805 5 Br fzzz 47 1.308444 2 Cl pz
192 -1.260760 5 Br fxxz 197 -1.253495 5 Br fyyz
Vector 155 Occ=0.000000D+00 E= 2.270458D+00
MO Center= 2.3D-01, 1.7D-02, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.436379 5 Br pz 155 8.423937 5 Br py
153 8.265265 5 Br pz 207 -5.094086 5 Br fyyz
209 -5.093986 5 Br fzzz 159 -4.897040 5 Br pz
152 4.822961 5 Br py 192 -4.701082 5 Br fxxz
202 -4.671688 5 Br fxxz 197 -3.906937 5 Br fyyz
Vector 156 Occ=0.000000D+00 E= 2.270462D+00
MO Center= 2.3D-01, -1.7D-02, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.436932 5 Br py 156 -8.422418 5 Br pz
152 8.265579 5 Br py 206 -5.094196 5 Br fyyy
208 -5.094207 5 Br fyzz 158 -4.897221 5 Br py
153 -4.822086 5 Br pz 191 -4.701233 5 Br fxxy
201 -4.671865 5 Br fxxy 196 -3.907179 5 Br fyyy
Vector 157 Occ=0.000000D+00 E= 2.273521D+00
MO Center= -9.9D-01, 4.7D-05, 4.4D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.065504 2 Cl dxz 93 1.038777 3 Cl dxy
130 -0.806540 4 Cl dxy 131 -0.733881 4 Cl dxz
63 -0.711440 2 Cl dxz 99 -0.693573 3 Cl dxy
136 0.538525 4 Cl dxy 137 0.490017 4 Cl dxz
197 -0.430378 5 Br fyyz 207 0.398843 5 Br fyyz
Vector 158 Occ=0.000000D+00 E= 2.291960D+00
MO Center= -8.7D-01, -1.5D-01, 6.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.200575 5 Br py 156 -3.336792 5 Br pz
152 2.980283 5 Br py 153 -1.912207 5 Br pz
206 -1.892159 5 Br fyyy 208 -1.892193 5 Br fyzz
158 -1.775201 5 Br py 125 -1.701440 4 Cl s
191 -1.669112 5 Br fxxy 16 -1.605920 1 C py
Vector 159 Occ=0.000000D+00 E= 2.291961D+00
MO Center= -8.7D-01, 1.5D-01, -6.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 5.199936 5 Br pz 155 3.337404 5 Br py
153 2.979917 5 Br pz 152 1.912560 5 Br py
207 -1.891930 5 Br fyyz 209 -1.891948 5 Br fzzz
159 -1.774986 5 Br pz 88 -1.701353 3 Cl s
192 -1.668903 5 Br fxxz 17 -1.605786 1 C pz
Vector 160 Occ=0.000000D+00 E= 2.316760D+00
MO Center= 1.7D-01, 4.1D-01, -6.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.389916 5 Br py 152 9.404235 5 Br py
156 6.814292 5 Br pz 158 -5.571260 5 Br py
206 -5.448127 5 Br fyyy 208 -5.448113 5 Br fyzz
201 -5.390834 5 Br fxxy 196 -4.604824 5 Br fyyy
198 -4.604839 5 Br fyzz 191 -4.462149 5 Br fxxy
Vector 161 Occ=0.000000D+00 E= 2.316762D+00
MO Center= 1.7D-01, -4.1D-01, 6.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 16.391947 5 Br pz 153 9.405398 5 Br pz
155 -6.814925 5 Br py 159 -5.571953 5 Br pz
207 -5.448860 5 Br fyyz 209 -5.448872 5 Br fzzz
202 -5.391452 5 Br fxxz 197 -4.605377 5 Br fyyz
199 -4.605363 5 Br fzzz 192 -4.462847 5 Br fxxz
Vector 162 Occ=0.000000D+00 E= 2.335679D+00
MO Center= -8.4D-01, 3.5D-01, 4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.429847 5 Br pz 57 1.274817 2 Cl dxz
192 -1.071242 5 Br fxxz 63 -0.980079 2 Cl dxz
88 0.953859 3 Cl s 84 -0.807931 3 Cl pz
153 0.807589 5 Br pz 131 0.767877 4 Cl dxz
130 0.730860 4 Cl dxy 207 -0.732417 5 Br fyyz
Vector 163 Occ=0.000000D+00 E= 2.335683D+00
MO Center= -8.4D-01, -3.5D-01, -4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.429949 5 Br py 93 1.300559 3 Cl dxy
191 -1.071217 5 Br fxxy 99 -0.998728 3 Cl dxy
51 -0.909573 2 Cl s 152 0.807647 5 Br py
46 -0.786532 2 Cl py 125 0.742236 4 Cl s
206 -0.732447 5 Br fyyy 208 -0.732455 5 Br fyzz
Vector 164 Occ=0.000000D+00 E= 2.363713D+00
MO Center= -8.2D-01, 3.8D-05, 7.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.746412 1 C s 10 7.400878 1 C s
160 6.256756 5 Br px 154 5.592155 5 Br px
51 -4.323967 2 Cl s 88 -4.323630 3 Cl s
125 -4.323839 4 Cl s 203 -3.369731 5 Br fxyy
205 -3.369786 5 Br fxzz 151 3.231414 5 Br px
Vector 165 Occ=0.000000D+00 E= 2.439102D+00
MO Center= -4.8D-01, 2.6D-05, -3.5D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 13.347237 5 Br px 14 9.980266 1 C s
151 7.683436 5 Br px 146 7.253932 5 Br s
160 6.229218 5 Br px 203 -5.455471 5 Br fxyy
205 -5.455438 5 Br fxzz 157 -4.706278 5 Br px
200 -4.287227 5 Br fxxx 190 -3.832458 5 Br fxxx
Vector 166 Occ=0.000000D+00 E= 2.459752D+00
MO Center= -1.0D+00, -8.1D-05, -6.0D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.994158 2 Cl dyz 96 -0.891168 3 Cl dyz
65 -0.827414 2 Cl dyz 102 0.741680 3 Cl dyz
132 0.544226 4 Cl dyy 134 -0.544290 4 Cl dzz
50 0.478161 2 Cl pz 86 0.466269 3 Cl py
138 -0.453023 4 Cl dyy 140 0.452922 4 Cl dzz
Vector 167 Occ=0.000000D+00 E= 2.508192D+00
MO Center= -8.2D-01, -5.9D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.118901 5 Br pz 72 1.630839 3 Cl s
109 -1.461835 4 Cl s 202 -1.359293 5 Br fxxz
153 1.205658 5 Br pz 98 -1.071781 3 Cl dxx
135 0.960719 4 Cl dxx 204 -0.918207 5 Br fxyz
194 0.785436 5 Br fxyz 197 -0.788276 5 Br fyyz
Vector 168 Occ=0.000000D+00 E= 2.508195D+00
MO Center= -8.2D-01, 5.9D-01, 2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.118629 5 Br py 35 -1.785530 2 Cl s
201 -1.359167 5 Br fxxy 152 1.205500 5 Br py
61 1.173459 2 Cl dxx 109 1.039170 4 Cl s
196 -0.788199 5 Br fyyy 198 -0.788195 5 Br fyzz
72 0.746495 3 Cl s 185 0.698070 5 Br dxy
Vector 169 Occ=0.000000D+00 E= 2.528691D+00
MO Center= -9.7D-02, 1.8D-05, 4.0D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 28.059667 5 Br s 154 11.273247 5 Br px
145 -8.123541 5 Br s 181 -7.817766 5 Br dyy
183 -7.817763 5 Br dzz 10 -7.467096 1 C s
151 6.461782 5 Br px 200 -5.766281 5 Br fxxx
14 5.619755 1 C s 178 -5.551218 5 Br dxx
Vector 170 Occ=0.000000D+00 E= 2.566512D+00
MO Center= -8.1D-01, -3.0D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.930154 3 Cl s 156 -3.935977 5 Br pz
109 -3.178361 4 Cl s 202 2.527209 5 Br fxxz
153 -2.245639 5 Br pz 101 -1.515473 3 Cl dyy
197 1.282880 5 Br fyyz 199 1.282876 5 Br fzzz
159 1.268331 5 Br pz 138 1.162466 4 Cl dyy
Vector 171 Occ=0.000000D+00 E= 2.566517D+00
MO Center= -8.1D-01, 3.0D-01, 1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.103397 2 Cl s 155 3.936187 5 Br py
109 -2.702576 4 Cl s 201 -2.527456 5 Br fxxy
152 2.245759 5 Br py 66 -1.573578 2 Cl dzz
72 -1.400938 3 Cl s 196 -1.282972 5 Br fyyy
198 -1.282957 5 Br fyzz 158 -1.268398 5 Br py
Vector 172 Occ=0.000000D+00 E= 2.652260D+00
MO Center= -6.3D-01, 5.7D-02, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.787274 3 Cl s 13 4.362021 1 C pz
109 -2.680055 4 Cl s 35 -2.106979 2 Cl s
202 -1.529769 5 Br fxxz 156 1.287772 5 Br pz
12 1.067442 1 C py 84 1.057880 3 Cl pz
9 -1.019886 1 C pz 71 -0.936957 3 Cl s
Vector 173 Occ=0.000000D+00 E= 2.652280D+00
MO Center= -6.3D-01, -5.7D-02, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.362153 1 C py 35 -4.311978 2 Cl s
109 3.981202 4 Cl s 201 -1.529325 5 Br fxxy
155 1.286991 5 Br py 13 -1.067499 1 C pz
8 -1.019737 1 C py 46 0.935250 2 Cl py
102 -0.930551 3 Cl dyz 121 -0.905858 4 Cl pz
Vector 174 Occ=0.000000D+00 E= 2.655885D+00
MO Center= 5.9D-03, 2.3D-04, 6.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 19.518351 5 Br s 154 16.053323 5 Br px
14 14.189782 1 C s 151 9.200671 5 Br px
145 -6.568175 5 Br s 200 -6.250002 5 Br fxxx
181 -6.195379 5 Br dyy 183 -6.195441 5 Br dzz
157 -5.465365 5 Br px 178 -5.352512 5 Br dxx
Vector 175 Occ=0.000000D+00 E= 2.860956D+00
MO Center= -7.7D-01, 6.1D-05, 9.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 5.067143 5 Br px 10 4.883407 1 C s
151 2.903493 5 Br px 14 2.209609 1 C s
160 2.148718 5 Br px 203 -1.859045 5 Br fxyy
205 -1.858988 5 Br fxzz 35 -1.781472 2 Cl s
72 -1.780573 3 Cl s 109 -1.781162 4 Cl s
Vector 176 Occ=0.000000D+00 E= 3.156533D+00
MO Center= -5.6D-01, -1.3D-02, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.911638 1 C pz 84 2.280987 3 Cl pz
72 1.960623 3 Cl s 26 -1.669812 1 C dxz
9 1.617626 1 C pz 46 1.431637 2 Cl py
12 1.251685 1 C py 35 -1.145240 2 Cl s
28 -1.136200 1 C dyz 103 1.130016 3 Cl dzz
Vector 177 Occ=0.000000D+00 E= 3.156538D+00
MO Center= -5.6D-01, 1.3D-02, 1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.911632 1 C py 28 1.979884 1 C dyz
46 1.850511 2 Cl py 109 1.793278 4 Cl s
121 -1.727142 4 Cl pz 25 -1.669941 1 C dxy
8 1.617791 1 C py 35 -1.602434 2 Cl s
120 1.338650 4 Cl py 13 -1.251750 1 C pz
Vector 178 Occ=0.000000D+00 E= 3.285312D+00
MO Center= -3.3D-01, 1.8D-05, 3.7D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 7.500293 5 Br px 151 4.162597 5 Br px
11 3.498900 1 C px 146 -2.792330 5 Br s
178 -2.764811 5 Br dxx 193 -2.618468 5 Br fxyy
195 -2.618456 5 Br fxzz 7 2.517103 1 C px
24 2.493799 1 C dxx 14 2.063568 1 C s
Vector 179 Occ=0.000000D+00 E= 3.442924D+00
MO Center= -4.1D-01, 1.0D-04, 1.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.718003 1 C dyz 25 1.544826 1 C dxy
19 -1.354665 1 C dxy 22 -1.319835 1 C dyz
179 0.914290 5 Br dxy 201 -0.890032 5 Br fxxy
12 0.847243 1 C py 26 -0.766496 1 C dxz
20 0.672188 1 C dxz 119 0.509708 4 Cl px
Vector 180 Occ=0.000000D+00 E= 3.442926D+00
MO Center= -4.1D-01, -7.6D-05, -1.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.545642 1 C dxz 20 -1.355586 1 C dxz
180 0.914509 5 Br dxz 202 -0.889966 5 Br fxxz
28 -0.864937 1 C dyz 27 0.858769 1 C dyy
29 -0.858783 1 C dzz 13 0.847239 1 C pz
25 0.766551 1 C dxy 19 -0.672266 1 C dxy
Vector 181 Occ=0.000000D+00 E= 3.456600D+00
MO Center= -4.8D-01, 5.1D-02, 5.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.450490 5 Br py 19 1.379427 1 C dxy
51 1.366083 2 Cl s 25 -1.224646 1 C dxy
125 -1.029953 4 Cl s 22 -0.958227 1 C dyz
16 -0.885025 1 C py 34 -0.873079 2 Cl s
152 0.793331 5 Br py 35 -0.786372 2 Cl s
Vector 182 Occ=0.000000D+00 E= 3.456607D+00
MO Center= -4.8D-01, -5.1D-02, -5.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.450380 5 Br pz 20 1.378544 1 C dxz
88 -1.383260 3 Cl s 26 -1.223719 1 C dxz
22 1.105568 1 C dyz 125 0.982712 4 Cl s
17 -0.885275 1 C pz 71 0.883762 3 Cl s
28 -0.807981 1 C dyz 72 0.796007 3 Cl s
Vector 183 Occ=0.000000D+00 E= 3.489701D+00
MO Center= -3.4D-01, 1.1D-05, 1.6D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.976434 5 Br s 154 4.948112 5 Br px
10 -4.290492 1 C s 151 2.823084 5 Br px
11 -2.474237 1 C px 200 -2.385229 5 Br fxxx
203 -2.018898 5 Br fxyy 205 -2.018793 5 Br fxzz
14 1.940352 1 C s 193 -1.918895 5 Br fxyy
Vector 184 Occ=0.000000D+00 E= 4.289367D+00
MO Center= 3.4D-01, 2.2D-05, 2.1D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 12.112963 5 Br px 151 6.511607 5 Br px
145 -5.061769 5 Br s 143 4.673145 5 Br s
190 -4.274795 5 Br fxxx 193 -4.172527 5 Br fxyy
195 -4.172522 5 Br fxzz 35 4.058426 2 Cl s
72 4.058230 3 Cl s 109 4.058308 4 Cl s
Vector 185 Occ=0.000000D+00 E= 4.387400D+00
MO Center= 1.0D+00, -1.1D-01, 1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -26.405635 5 Br pz 155 25.262209 5 Br py
153 -14.157291 5 Br pz 152 13.544245 5 Br py
192 9.420579 5 Br fxxz 197 9.457765 5 Br fyyz
199 9.457765 5 Br fzzz 191 -9.012653 5 Br fxxy
196 -9.048226 5 Br fyyy 198 -9.048222 5 Br fyzz
Vector 186 Occ=0.000000D+00 E= 4.387418D+00
MO Center= 1.0D+00, 1.1D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.404404 5 Br py 156 25.259042 5 Br pz
152 14.156631 5 Br py 153 13.542551 5 Br pz
191 -9.420133 5 Br fxxy 196 -9.457326 5 Br fyyy
198 -9.457330 5 Br fyzz 192 -9.011496 5 Br fxxz
197 -9.047090 5 Br fyyz 199 -9.047084 5 Br fzzz
Vector 187 Occ=0.000000D+00 E= 4.444651D+00
MO Center= -9.2D-02, -7.5D-05, -3.0D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 9.822194 5 Br px 35 -5.817403 2 Cl s
72 -5.819419 3 Cl s 109 -5.817327 4 Cl s
151 5.235267 5 Br px 146 -4.827001 5 Br s
10 4.774647 1 C s 147 -4.764059 5 Br s
190 -3.652975 5 Br fxxx 143 3.561766 5 Br s
Vector 188 Occ=0.000000D+00 E= 4.452713D+00
MO Center= -4.8D-01, -6.7D-01, -4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 17.883137 5 Br pz 153 9.585908 5 Br pz
109 7.525300 4 Cl s 72 -6.884963 3 Cl s
192 -6.442055 5 Br fxxz 197 -6.403333 5 Br fyyz
199 -6.403340 5 Br fzzz 155 -5.354248 5 Br py
202 -4.588362 5 Br fxxz 207 -4.564631 5 Br fyyz
Vector 189 Occ=0.000000D+00 E= 4.452724D+00
MO Center= -4.8D-01, 6.7D-01, 4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.882346 5 Br py 152 9.585484 5 Br py
35 8.320378 2 Cl s 191 -6.441760 5 Br fxxy
196 -6.403055 5 Br fyyy 198 -6.403060 5 Br fyzz
156 5.361019 5 Br pz 34 4.890831 2 Cl s
72 -4.711301 3 Cl s 201 -4.588155 5 Br fxxy
Vector 190 Occ=0.000000D+00 E= 4.688721D+00
MO Center= 1.7D+00, 1.5D-05, 1.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 47.837383 5 Br px 151 25.872292 5 Br px
14 21.933966 1 C s 190 -16.552971 5 Br fxxx
193 -16.631677 5 Br fxyy 195 -16.631677 5 Br fxzz
146 14.089664 5 Br s 200 -13.661317 5 Br fxxx
203 -13.713894 5 Br fxyy 205 -13.713897 5 Br fxzz
Vector 191 Occ=0.000000D+00 E= 8.550284D+00
MO Center= -4.2D-01, 1.5D-05, 3.0D-05, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.858900 1 C s 6 5.539156 1 C s
14 -5.068911 1 C s 18 -3.196340 1 C dxx
21 -3.198599 1 C dyy 23 -3.198596 1 C dzz
27 -3.174831 1 C dyy 29 -3.174823 1 C dzz
24 -3.139369 1 C dxx 2 -1.805819 1 C s
Vector 192 Occ=0.000000D+00 E= 9.500733D+00
MO Center= 1.5D+00, 1.6D-05, 1.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 47.517300 5 Br s 146 37.935611 5 Br s
143 37.065262 5 Br s 145 -20.273828 5 Br s
178 -18.549646 5 Br dxx 181 -17.679189 5 Br dyy
183 -17.679188 5 Br dzz 175 -13.336808 5 Br dyy
177 -13.336809 5 Br dzz 172 -13.097882 5 Br dxx
Vector 193 Occ=0.000000D+00 E= 1.409496D+01
MO Center= -1.0D+00, 1.9D-04, 2.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.044181 2 Cl s 72 3.043207 3 Cl s
109 3.043848 4 Cl s 34 2.791797 2 Cl s
71 2.790932 3 Cl s 108 2.791494 4 Cl s
32 -1.812205 2 Cl s 69 -1.811638 3 Cl s
106 -1.812006 4 Cl s 10 -1.592441 1 C s
Vector 194 Occ=0.000000D+00 E= 1.413387D+01
MO Center= -1.0D+00, 1.8D-01, 8.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.655624 4 Cl s 108 -3.569665 4 Cl s
35 3.471146 2 Cl s 34 3.389514 2 Cl s
106 2.276387 4 Cl s 32 -2.161505 2 Cl s
129 1.905947 4 Cl dxx 132 1.908565 4 Cl dyy
134 1.908246 4 Cl dzz 55 -1.809761 2 Cl dxx
Vector 195 Occ=0.000000D+00 E= 1.413387D+01
MO Center= -1.0D+00, -1.8D-01, -8.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.114928 3 Cl s 71 4.018239 3 Cl s
69 -2.562441 3 Cl s 35 -2.216523 2 Cl s
34 -2.164415 2 Cl s 92 -2.145446 3 Cl dxx
95 -2.145074 3 Cl dyy 97 -2.151352 3 Cl dzz
109 -1.897345 4 Cl s 108 -1.852772 4 Cl s
Vector 196 Occ=0.000000D+00 E= 2.565173D+01
MO Center= -1.0D+00, -1.6D-04, -1.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.943645 2 Cl pz 38 1.925576 2 Cl pz
77 1.895457 3 Cl py 74 1.877836 3 Cl py
114 -1.471476 4 Cl py 111 -1.457796 4 Cl py
44 -1.370829 2 Cl pz 80 -1.336842 3 Cl py
115 -1.338937 4 Cl pz 112 -1.326490 4 Cl pz
Vector 197 Occ=0.000000D+00 E= 2.568960D+01
MO Center= -1.0D+00, -2.3D-02, -3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.864193 2 Cl pz 38 1.847554 2 Cl pz
115 1.600163 4 Cl pz 76 -1.589978 3 Cl px
112 1.585885 4 Cl pz 73 -1.575769 3 Cl px
44 -1.318657 2 Cl pz 78 1.272807 3 Cl pz
75 1.261456 3 Cl pz 118 -1.132048 4 Cl pz
Vector 198 Occ=0.000000D+00 E= 2.568961D+01
MO Center= -1.0D+00, 2.4D-02, 3.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.885101 3 Cl py 74 1.868275 3 Cl py
114 1.558003 4 Cl py 111 1.544102 4 Cl py
39 1.499083 2 Cl px 36 1.485688 2 Cl px
80 -1.333433 3 Cl py 40 1.294066 2 Cl py
37 1.282525 2 Cl py 113 -1.254816 4 Cl px
Vector 199 Occ=0.000000D+00 E= 2.581062D+01
MO Center= -1.0D+00, -7.9D-05, -1.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.947697 2 Cl px 76 1.948053 3 Cl px
113 1.947765 4 Cl px 36 1.932526 2 Cl px
73 1.932880 3 Cl px 110 1.932594 4 Cl px
154 -1.775484 5 Br px 42 -1.390152 2 Cl px
79 -1.390406 3 Cl px 116 -1.390200 4 Cl px
Vector 200 Occ=0.000000D+00 E= 2.587593D+01
MO Center= -1.0D+00, 3.5D-02, 4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.915378 2 Cl px 36 1.901888 2 Cl px
77 -1.789850 3 Cl py 74 -1.777240 3 Cl py
113 -1.543421 4 Cl px 110 -1.532550 4 Cl px
42 -1.378938 2 Cl px 80 1.288052 3 Cl py
116 1.111155 4 Cl px 115 -1.063272 4 Cl pz
Vector 201 Occ=0.000000D+00 E= 2.587594D+01
MO Center= -1.0D+00, -3.5D-02, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.996750 3 Cl px 73 1.982687 3 Cl px
41 1.754462 2 Cl pz 38 1.742103 2 Cl pz
79 -1.437520 3 Cl px 113 -1.320619 4 Cl px
110 -1.311318 4 Cl px 44 -1.262619 2 Cl pz
114 1.256154 4 Cl py 111 1.247253 4 Cl py
Vector 202 Occ=0.000000D+00 E= 2.704631D+01
MO Center= -9.9D-01, -2.5D-01, -6.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.466007 3 Cl pz 78 2.456383 3 Cl pz
81 -1.949849 3 Cl pz 13 1.768954 1 C pz
84 1.541016 3 Cl pz 111 -1.356746 4 Cl py
114 -1.351841 4 Cl py 37 1.343932 2 Cl py
40 1.338803 2 Cl py 73 1.169236 3 Cl px
Vector 203 Occ=0.000000D+00 E= 2.704635D+01
MO Center= -9.9D-01, 2.5D-01, 6.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.153930 2 Cl py 40 2.145463 2 Cl py
112 -1.886039 4 Cl pz 115 -1.878897 4 Cl pz
12 1.769050 1 C py 43 -1.704153 2 Cl py
118 1.487379 4 Cl pz 46 1.353289 2 Cl py
111 1.216904 4 Cl py 114 1.211919 4 Cl py
Vector 204 Occ=0.000000D+00 E= 2.721034D+01
MO Center= -1.0D+00, 5.1D-04, 6.4D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.914953 1 C s 37 -1.982893 2 Cl py
40 -1.973376 2 Cl py 75 1.931719 3 Cl pz
78 1.922448 3 Cl pz 10 -1.597775 1 C s
51 -1.602012 2 Cl s 88 -1.601581 3 Cl s
125 -1.601858 4 Cl s 43 1.565085 2 Cl py
Vector 205 Occ=0.000000D+00 E= 3.434235D+01
MO Center= -4.2D-01, 1.6D-05, 3.2D-05, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.678631 1 C s 14 -5.948308 1 C s
2 -4.500020 1 C s 6 4.025127 1 C s
27 -3.836170 1 C dyy 29 -3.836171 1 C dzz
24 -3.794200 1 C dxx 18 -2.775237 1 C dxx
21 -2.780847 1 C dyy 23 -2.780843 1 C dzz
Vector 206 Occ=0.000000D+00 E= 7.766324D+01
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 26.769260 5 Br s 166 -15.986253 5 Br dxx
169 -15.983441 5 Br dyy 171 -15.983441 5 Br dzz
142 15.369621 5 Br s 145 13.238542 5 Br s
144 5.467424 5 Br s 172 -4.090345 5 Br dxx
175 -4.110717 5 Br dyy 177 -4.110717 5 Br dzz
Vector 207 Occ=0.000000D+00 E= 2.201977D+02
MO Center= -1.0D+00, 2.3D-04, 3.2D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.142796 2 Cl s 68 1.142352 3 Cl s
105 1.142655 4 Cl s 32 -1.019605 2 Cl s
69 -1.019208 3 Cl s 106 -1.019478 4 Cl s
30 -0.897994 2 Cl s 67 -0.897645 3 Cl s
104 -0.897883 4 Cl s 35 0.692694 2 Cl s
Vector 208 Occ=0.000000D+00 E= 2.202261D+02
MO Center= -1.0D+00, 2.3D-01, 8.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -1.414620 4 Cl s 31 1.384134 2 Cl s
106 1.263240 4 Cl s 32 -1.236016 2 Cl s
104 1.111456 4 Cl s 30 -1.087503 2 Cl s
109 -0.806068 4 Cl s 35 0.788698 2 Cl s
108 -0.785866 4 Cl s 34 0.768930 2 Cl s
Vector 209 Occ=0.000000D+00 E= 2.202261D+02
MO Center= -1.0D+00, -2.3D-01, -8.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.616038 3 Cl s 69 -1.443104 3 Cl s
67 -1.269708 3 Cl s 72 0.920827 3 Cl s
71 0.897761 3 Cl s 31 -0.834062 2 Cl s
105 -0.781446 4 Cl s 32 0.744808 2 Cl s
106 0.697822 4 Cl s 30 0.655316 2 Cl s
center of mass
--------------
x = 0.11893151 y = 0.00001639 z = 0.00002333
moments of inertia (a.u.)
------------------
1065.092321307462 -0.006160078285 -0.003054994773
-0.006160078285 1601.934350318146 -0.001793336648
-0.003054994773 -0.001793336648 1601.912135023631
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.036172 0.017231 0.017231 0.001710
1 0 1 0 0.000068 -0.000693 -0.000693 0.001454
1 0 0 1 0.000088 -0.001030 -0.001030 0.002148
2 2 0 0 -44.680611 -266.584515 -266.584515 488.488419
2 1 1 0 -0.000077 -0.001452 -0.001452 0.002827
2 1 0 1 -0.000157 -0.000814 -0.000814 0.001471
2 0 2 0 -45.185341 -152.037818 -152.037818 258.890295
2 0 1 1 -0.000059 -0.000466 -0.000466 0.000872
2 0 0 2 -45.185507 -152.043301 -152.043301 258.901095
Line search:
step= 1.00 grad=-3.4D-06 hess= 2.7D-06 energy= -3991.949529 mode=accept
new step= 1.00 predicted energy= -3991.949529
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
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 C 6.0000 -0.41901597 0.00001572 0.00003064
2 Cl 17.0000 -1.01122816 1.64745161 0.35907236
3 Cl 17.0000 -1.01123769 -0.51277699 -1.60628331
4 Cl 17.0000 -1.01122592 -1.13466883 1.24724066
5 Br 35.0000 1.54536459 0.00001647 0.00001280
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Br 79.916500
Effective nuclear repulsion energy (a.u.) 612.7053405507
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0017099622 0.0014536547 0.0021484211
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 209
number of shells: 75
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Br 1.15 112 13.0 590
Grid pruning is: on
Number of quadrature shells: 425
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=pbe formula=Br1C1Cl3 charge=0 mult=1
Time after variat. SCF: 572.8
Time prior to 1st pass: 572.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247166
Stack Space remaining (MW): 62.26 62257980
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3991.9495299556 -4.60D+03 8.75D-06 3.96D-07 597.4
d= 0,ls=0.0,diis 2 -3991.9495297691 1.87D-07 4.74D-06 1.95D-06 622.0
Total DFT energy = -3991.949529769056
One electron energy = -6760.251409649425
Coulomb energy = 2335.925206769965
Exchange-Corr. energy = -180.328667440298
Nuclear repulsion energy = 612.705340550700
Numeric. integr. density = 92.000003450452
Total iterative time = 49.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.810756D+02
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.000685 5 Br s
Vector 2 Occ=2.000000D+00 E=-1.007295D+02
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 1.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653253 2 Cl s 30 0.411635 2 Cl s
Vector 3 Occ=2.000000D+00 E=-1.007295D+02
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 1.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.653244 4 Cl s 104 0.411629 4 Cl s
Vector 4 Occ=2.000000D+00 E=-1.007295D+02
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 4.0D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.653529 3 Cl s 67 0.411809 3 Cl s
Vector 5 Occ=2.000000D+00 E=-6.186135D+01
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.969275 5 Br s 143 -0.059939 5 Br s
146 -0.050352 5 Br s 144 -0.030913 5 Br s
166 0.030846 5 Br dxx 169 0.030781 5 Br dyy
171 0.030781 5 Br dzz
Vector 6 Occ=2.000000D+00 E=-5.577735D+01
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.000440 5 Br px
Vector 7 Occ=2.000000D+00 E=-5.577252D+01
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.926745 5 Br pz 149 0.376217 5 Br py
Vector 8 Occ=2.000000D+00 E=-5.577252D+01
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.926745 5 Br py 150 -0.376217 5 Br pz
Vector 9 Occ=2.000000D+00 E=-1.012341D+01
MO Center= -4.2D-01, 1.6D-05, 3.1D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565999 1 C s 2 0.452040 1 C s
10 0.095337 1 C s 14 -0.047497 1 C s
24 -0.028011 1 C dxx 27 -0.028092 1 C dyy
29 -0.028092 1 C dzz
Vector 10 Occ=2.000000D+00 E=-9.222487D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.612099 2 Cl s 32 0.499173 2 Cl s
31 -0.326501 2 Cl s 30 -0.121661 2 Cl s
Vector 11 Occ=2.000000D+00 E=-9.222485D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.612078 4 Cl s 106 0.499158 4 Cl s
105 -0.326491 4 Cl s 104 -0.121657 4 Cl s
Vector 12 Occ=2.000000D+00 E=-9.222479D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.612420 3 Cl s 69 0.499437 3 Cl s
68 -0.326673 3 Cl s 67 -0.121725 3 Cl s
Vector 13 Occ=2.000000D+00 E=-8.447346D+00
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.940049 5 Br s 145 0.064145 5 Br s
Vector 14 Occ=2.000000D+00 E=-7.050406D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.131064 2 Cl py 36 -0.413997 2 Cl px
40 0.305156 2 Cl py 38 0.246507 2 Cl pz
39 -0.111697 2 Cl px 41 0.066507 2 Cl pz
112 -0.050721 4 Cl pz 43 0.050326 2 Cl py
111 0.046132 4 Cl py
Vector 15 Occ=2.000000D+00 E=-7.050404D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 9.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -0.856198 4 Cl pz 111 0.778940 4 Cl py
110 0.413950 4 Cl px 115 -0.230998 4 Cl pz
114 0.210155 4 Cl py 113 0.111684 4 Cl px
37 -0.066671 2 Cl py 118 -0.038099 4 Cl pz
117 0.034659 4 Cl py
Vector 16 Occ=2.000000D+00 E=-7.050398D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.104497 3 Cl pz 73 0.414629 3 Cl px
74 0.352591 3 Cl py 78 0.297988 3 Cl pz
76 0.111867 3 Cl px 77 0.095128 3 Cl py
81 0.049146 3 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.037157D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.160034 2 Cl px 37 0.404843 2 Cl py
39 0.312857 2 Cl px 40 0.109183 2 Cl py
38 0.090596 2 Cl pz 42 0.051025 2 Cl px
Vector 18 Occ=2.000000D+00 E=-7.037155D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.160035 4 Cl px 113 0.312857 4 Cl px
112 0.308215 4 Cl pz 111 -0.277672 4 Cl py
115 0.083123 4 Cl pz 114 -0.074886 4 Cl py
116 0.051025 4 Cl px
Vector 19 Occ=2.000000D+00 E=-7.037148D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.160081 3 Cl px 75 -0.395438 3 Cl pz
76 0.312869 3 Cl px 74 -0.125442 3 Cl py
78 -0.106646 3 Cl pz 79 0.051027 3 Cl px
77 -0.033831 3 Cl py
Vector 20 Occ=2.000000D+00 E=-7.037124D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.203382 2 Cl pz 41 0.324545 2 Cl pz
37 -0.263063 2 Cl py 40 -0.070946 2 Cl py
44 0.052945 2 Cl pz
Vector 21 Occ=2.000000D+00 E=-7.037122D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.911606 4 Cl py 112 0.828425 4 Cl pz
114 0.245854 4 Cl py 115 0.223421 4 Cl pz
117 0.040108 4 Cl py 118 0.036448 4 Cl pz
Vector 22 Occ=2.000000D+00 E=-7.037116D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.173726 3 Cl py 75 -0.374424 3 Cl pz
77 0.316547 3 Cl py 78 -0.100980 3 Cl pz
80 0.051640 3 Cl py
Vector 23 Occ=2.000000D+00 E=-6.325805D+00
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.018882 5 Br px 154 0.087759 5 Br px
14 0.069508 1 C s 193 -0.032290 5 Br fxyy
195 -0.032290 5 Br fxzz 157 0.031217 5 Br px
190 -0.030532 5 Br fxxx 203 -0.026101 5 Br fxyy
205 -0.026101 5 Br fxzz 200 -0.025902 5 Br fxxx
Vector 24 Occ=2.000000D+00 E=-6.311048D+00
MO Center= 1.5D+00, 1.6D-05, 7.7D-06, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.934106 5 Br pz 152 0.375937 5 Br py
156 0.060415 5 Br pz 159 0.034134 5 Br pz
Vector 25 Occ=2.000000D+00 E=-6.311048D+00
MO Center= 1.5D+00, 1.7D-05, 1.8D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.934106 5 Br py 153 -0.375937 5 Br pz
155 0.060415 5 Br py 158 0.034134 5 Br py
Vector 26 Occ=2.000000D+00 E=-2.527321D+00
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.965728 5 Br dxx 169 -0.482965 5 Br dyy
171 -0.482967 5 Br dzz 172 0.084022 5 Br dxx
175 -0.044357 5 Br dyy 177 -0.044357 5 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.523624D+00
MO Center= 1.5D+00, 1.6D-05, 1.2D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.553387 5 Br dxz 167 0.622294 5 Br dxy
174 0.136490 5 Br dxz 173 0.054678 5 Br dxy
Vector 28 Occ=2.000000D+00 E=-2.523624D+00
MO Center= 1.5D+00, 1.7D-05, 1.3D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.553387 5 Br dxy 168 -0.622294 5 Br dxz
173 0.136490 5 Br dxy 174 -0.054678 5 Br dxz
Vector 29 Occ=2.000000D+00 E=-2.512755D+00
MO Center= 1.5D+00, 1.8D-05, 1.2D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.664471 5 Br dyz 176 0.144125 5 Br dyz
169 -0.090197 5 Br dyy 171 0.090196 5 Br dzz
Vector 30 Occ=2.000000D+00 E=-2.512755D+00
MO Center= 1.5D+00, 1.5D-05, 1.4D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.832236 5 Br dyy 171 -0.832235 5 Br dzz
170 0.180392 5 Br dyz 175 0.072063 5 Br dyy
177 -0.072063 5 Br dzz
Vector 31 Occ=2.000000D+00 E=-8.900557D-01
MO Center= -6.5D-01, 1.0D-04, 1.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.373854 1 C s 34 0.293159 2 Cl s
71 0.293071 3 Cl s 108 0.293132 4 Cl s
33 -0.164501 2 Cl s 70 -0.164450 3 Cl s
107 -0.164484 4 Cl s 144 0.134086 5 Br s
2 -0.112553 1 C s 35 0.110839 2 Cl s
Vector 32 Occ=2.000000D+00 E=-7.853779D-01
MO Center= -9.2D-01, 3.8D-01, 6.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.546617 2 Cl s 108 -0.472350 4 Cl s
33 -0.299319 2 Cl s 107 0.258651 4 Cl s
35 0.195449 2 Cl s 109 -0.168890 4 Cl s
32 -0.164561 2 Cl s 106 0.142203 4 Cl s
8 0.106688 1 C py 31 0.080310 2 Cl s
Vector 33 Occ=2.000000D+00 E=-7.853692D-01
MO Center= -9.2D-01, -3.8D-01, -6.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.588326 3 Cl s 108 -0.358467 4 Cl s
70 -0.322155 3 Cl s 34 -0.229792 2 Cl s
72 0.210343 3 Cl s 107 0.196289 4 Cl s
69 -0.177118 3 Cl s 109 -0.128166 4 Cl s
33 0.125829 2 Cl s 106 0.107917 4 Cl s
Vector 34 Occ=2.000000D+00 E=-7.428121D-01
MO Center= 9.7D-01, 2.8D-07, -9.3D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.556364 5 Br s 146 0.455038 5 Br s
145 0.198332 5 Br s 34 -0.161861 2 Cl s
71 -0.161902 3 Cl s 108 -0.161871 4 Cl s
14 0.118069 1 C s 7 0.094701 1 C px
33 0.087625 2 Cl s 70 0.087645 3 Cl s
Vector 35 Occ=2.000000D+00 E=-5.775805D-01
MO Center= -5.1D-01, 6.4D-05, 9.5D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.474514 1 C s 34 -0.260074 2 Cl s
71 -0.260044 3 Cl s 108 -0.260064 4 Cl s
144 -0.208448 5 Br s 33 0.143233 2 Cl s
35 -0.143578 2 Cl s 70 0.143218 3 Cl s
72 -0.143570 3 Cl s 107 0.143229 4 Cl s
Vector 36 Occ=2.000000D+00 E=-4.588527D-01
MO Center= -8.1D-01, 2.5D-01, 4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.259390 1 C py 46 -0.243798 2 Cl py
121 0.217383 4 Cl pz 35 -0.183648 2 Cl s
12 0.181196 1 C py 4 0.161798 1 C py
37 0.162375 2 Cl py 109 0.160954 4 Cl s
34 -0.146693 2 Cl s 112 -0.142882 4 Cl pz
Vector 37 Occ=2.000000D+00 E=-4.588492D-01
MO Center= -8.1D-01, -2.5D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.264217 3 Cl pz 9 0.259388 1 C pz
72 0.198961 3 Cl s 120 0.185976 4 Cl py
13 0.181209 1 C pz 75 0.175743 3 Cl pz
5 0.161797 1 C pz 71 0.158917 3 Cl s
82 -0.138138 3 Cl px 46 -0.134249 2 Cl py
Vector 38 Occ=2.000000D+00 E=-4.462507D-01
MO Center= 2.3D-01, 1.8D-05, 2.3D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.493631 1 C s 7 0.257200 1 C px
157 -0.222479 5 Br px 11 0.197810 1 C px
144 -0.190086 5 Br s 3 0.167185 1 C px
10 0.141645 1 C s 146 -0.131951 5 Br s
46 0.129390 2 Cl py 151 0.127774 5 Br px
Vector 39 Occ=2.000000D+00 E=-3.333767D-01
MO Center= -8.2D-01, 9.1D-02, 9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.307996 2 Cl pz 82 0.278354 3 Cl px
119 -0.194283 4 Cl px 38 -0.192291 2 Cl pz
120 0.189340 4 Cl py 50 0.179576 2 Cl pz
73 -0.173349 3 Cl px 85 0.165064 3 Cl px
121 0.152666 4 Cl pz 44 0.143352 2 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.333759D-01
MO Center= -8.2D-01, -9.0D-02, -9.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.306174 3 Cl py 45 -0.272911 2 Cl px
119 0.209287 4 Cl px 74 -0.191147 3 Cl py
86 0.178468 3 Cl py 36 0.169959 2 Cl px
121 0.163251 4 Cl pz 48 -0.161839 2 Cl px
120 0.156175 4 Cl py 80 0.142499 3 Cl py
Vector 41 Occ=2.000000D+00 E=-3.106200D-01
MO Center= -4.0D-01, 3.9D-02, 8.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.262204 2 Cl py 120 0.259557 4 Cl py
83 0.254919 3 Cl py 45 0.166344 2 Cl px
37 -0.164405 2 Cl py 111 -0.161603 4 Cl py
155 0.159419 5 Br py 158 0.160211 5 Br py
49 0.156703 2 Cl py 74 -0.156723 3 Cl py
Vector 42 Occ=2.000000D+00 E=-3.106186D-01
MO Center= -4.0D-01, -3.9D-02, -8.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.262870 3 Cl pz 121 0.258221 4 Cl pz
47 0.255537 2 Cl pz 82 -0.185368 3 Cl px
75 -0.165098 3 Cl pz 112 -0.160212 4 Cl pz
156 0.159436 5 Br pz 159 0.160224 5 Br pz
38 -0.157387 2 Cl pz 50 0.157381 2 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.076809D-01
MO Center= -5.3D-01, -1.8D-04, -2.1D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294273 2 Cl px 82 0.294369 3 Cl px
119 0.294311 4 Cl px 14 -0.257042 1 C s
154 0.185651 5 Br px 36 -0.181653 2 Cl px
73 -0.181712 3 Cl px 110 -0.181677 4 Cl px
48 0.178371 2 Cl px 85 0.178432 3 Cl px
Vector 44 Occ=2.000000D+00 E=-2.831146D-01
MO Center= -1.0D+00, -7.6D-05, -1.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.349509 2 Cl pz 83 0.340818 3 Cl py
120 -0.264602 4 Cl py 121 -0.240731 4 Cl pz
50 0.230395 2 Cl pz 86 0.224658 3 Cl py
38 -0.211719 2 Cl pz 74 -0.206454 3 Cl py
123 -0.174422 4 Cl py 111 0.160286 4 Cl py
Vector 45 Occ=2.000000D+00 E=-2.702731D-01
MO Center= 6.6D-01, 5.8D-02, 2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.356214 5 Br py 158 0.275620 5 Br py
119 0.245587 4 Cl px 45 -0.237555 2 Cl px
161 0.225856 5 Br py 122 0.159931 4 Cl px
48 -0.154702 2 Cl px 110 -0.150008 4 Cl px
36 0.145103 2 Cl px 156 -0.125118 5 Br pz
Vector 46 Occ=2.000000D+00 E=-2.702722D-01
MO Center= 6.6D-01, -5.8D-02, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.356216 5 Br pz 82 0.278969 3 Cl px
159 0.275613 5 Br pz 162 0.225853 5 Br pz
85 0.181670 3 Cl px 73 -0.170399 3 Cl px
45 -0.146414 2 Cl px 119 -0.132515 4 Cl px
79 0.129566 3 Cl px 155 0.125111 5 Br py
Vector 47 Occ=0.000000D+00 E=-1.204578D-01
MO Center= 1.0D-01, -5.0D-05, -5.9D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.304229 1 C s 51 -0.662831 2 Cl s
88 -0.662890 3 Cl s 125 -0.662835 4 Cl s
10 0.585905 1 C s 6 0.549446 1 C s
147 -0.448864 5 Br s 160 0.303402 5 Br px
154 0.301728 5 Br px 53 0.211480 2 Cl py
Vector 48 Occ=0.000000D+00 E=-7.220574D-02
MO Center= -1.6D-01, -1.9D-04, -2.6D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.854093 1 C s 51 -1.253172 2 Cl s
88 -1.254031 3 Cl s 125 -1.253445 4 Cl s
15 -1.211740 1 C px 147 0.612546 5 Br s
11 -0.503941 1 C px 53 0.410473 2 Cl py
91 -0.400480 3 Cl pz 7 -0.373061 1 C px
Vector 49 Occ=0.000000D+00 E=-5.731608D-02
MO Center= -7.3D-01, -2.4D-01, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.665136 3 Cl s 17 1.368430 1 C pz
125 -1.043886 4 Cl s 51 -0.623124 2 Cl s
13 0.521442 1 C pz 91 0.496680 3 Cl pz
9 0.378441 1 C pz 87 0.366236 3 Cl pz
127 -0.356831 4 Cl py 72 0.291653 3 Cl s
Vector 50 Occ=0.000000D+00 E=-5.730463D-02
MO Center= -7.3D-01, 2.4D-01, 3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.564698 2 Cl s 16 -1.368664 1 C py
125 -1.321109 4 Cl s 12 -0.521456 1 C py
53 -0.470377 2 Cl py 128 0.407308 4 Cl pz
8 -0.378433 1 C py 49 -0.349465 2 Cl py
35 0.273964 2 Cl s 124 0.267027 4 Cl pz
Vector 51 Occ=0.000000D+00 E=-5.399798D-03
MO Center= 2.3D-01, 8.5D-05, 1.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.728927 1 C s 147 1.707156 5 Br s
51 -0.790701 2 Cl s 88 -0.790499 3 Cl s
125 -0.790681 4 Cl s 10 -0.666048 1 C s
184 -0.609544 5 Br dxx 53 0.544648 2 Cl py
91 -0.530913 3 Cl pz 15 -0.518214 1 C px
Vector 52 Occ=0.000000D+00 E= 2.363721D-02
MO Center= 6.2D-01, 5.6D-05, 6.4D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.123787 1 C s 163 1.480595 5 Br px
147 -1.118271 5 Br s 10 0.910528 1 C s
52 0.548419 2 Cl px 89 0.548397 3 Cl px
126 0.548408 4 Cl px 51 -0.386986 2 Cl s
88 -0.386881 3 Cl s 125 -0.386930 4 Cl s
Vector 53 Occ=0.000000D+00 E= 2.786056D-02
MO Center= 2.0D-01, 8.6D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.029151 1 C py 164 -0.989567 5 Br py
53 -0.720014 2 Cl py 127 -0.655720 4 Cl py
90 -0.515147 3 Cl py 155 0.347535 5 Br py
17 -0.325586 1 C pz 128 0.317674 4 Cl pz
165 0.313037 5 Br pz 49 0.300681 2 Cl py
Vector 54 Occ=0.000000D+00 E= 2.786092D-02
MO Center= 2.0D-01, -8.6D-02, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.029249 1 C pz 165 -0.989572 5 Br pz
91 -0.745407 3 Cl pz 128 -0.604890 4 Cl pz
54 -0.540659 2 Cl pz 156 0.347511 5 Br pz
16 0.325524 1 C py 87 0.326398 3 Cl pz
164 -0.313026 5 Br py 88 0.297452 3 Cl s
Vector 55 Occ=0.000000D+00 E= 5.907276D-02
MO Center= 1.2D-01, -3.9D-02, -9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.262471 5 Br pz 17 1.203817 1 C pz
88 1.185513 3 Cl s 91 0.868078 3 Cl pz
89 0.637751 3 Cl px 125 -0.627360 4 Cl s
128 0.609379 4 Cl pz 51 -0.559171 2 Cl s
162 0.558597 5 Br pz 156 0.480748 5 Br pz
Vector 56 Occ=0.000000D+00 E= 5.907355D-02
MO Center= 1.2D-01, 3.9D-02, 9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -1.262458 5 Br py 16 1.203932 1 C py
51 -1.046904 2 Cl s 125 1.007233 4 Cl s
53 0.826608 2 Cl py 127 0.692475 4 Cl py
52 -0.562944 2 Cl px 161 0.558572 5 Br py
126 0.541737 4 Cl px 155 0.480734 5 Br py
Vector 57 Occ=0.000000D+00 E= 6.644245D-02
MO Center= 5.3D-01, 3.3D-06, 5.7D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.339728 1 C s 147 -4.146089 5 Br s
51 -3.255346 2 Cl s 88 -3.254933 3 Cl s
125 -3.254926 4 Cl s 163 2.029263 5 Br px
10 -1.022472 1 C s 52 -0.977296 2 Cl px
89 -0.977199 3 Cl px 126 -0.977250 4 Cl px
Vector 58 Occ=0.000000D+00 E= 7.093684D-02
MO Center= -3.5D-01, -4.1D-02, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.088831 2 Cl s 125 -1.572770 4 Cl s
16 -1.179202 1 C py 90 -0.629587 3 Cl py
88 -0.515190 3 Cl s 128 -0.498626 4 Cl pz
124 0.468691 4 Cl pz 49 -0.428059 2 Cl py
86 0.381530 3 Cl py 12 -0.339877 1 C py
Vector 59 Occ=0.000000D+00 E= 7.093836D-02
MO Center= -3.5D-01, 4.1D-02, 4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.114474 3 Cl s 125 -1.503785 4 Cl s
17 1.179836 1 C pz 54 0.642181 2 Cl pz
51 -0.611582 2 Cl s 127 0.525246 4 Cl py
123 -0.466178 4 Cl py 87 0.416606 3 Cl pz
50 -0.392988 2 Cl pz 13 0.339823 1 C pz
Vector 60 Occ=0.000000D+00 E= 9.013491D-02
MO Center= -2.6D-01, 4.5D-05, 6.4D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.409233 1 C s 147 -10.834779 5 Br s
163 3.090174 5 Br px 15 3.017850 1 C px
51 -2.815038 2 Cl s 88 -2.816953 3 Cl s
125 -2.815386 4 Cl s 160 1.787392 5 Br px
53 1.601629 2 Cl py 91 -1.561956 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 1.000384D-01
MO Center= 1.4D-01, -7.1D-02, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -9.202000 2 Cl s 16 8.929380 1 C py
88 4.680012 3 Cl s 125 4.521755 4 Cl s
53 2.528392 2 Cl py 17 2.039338 1 C pz
164 -1.777130 5 Br py 128 -1.655522 4 Cl pz
91 1.572368 3 Cl pz 161 -0.733226 5 Br py
Vector 62 Occ=0.000000D+00 E= 1.000396D-01
MO Center= 1.4D-01, 7.1D-02, 1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.929400 1 C pz 125 -8.014574 4 Cl s
88 7.923492 3 Cl s 16 -2.039421 1 C py
127 -1.959102 4 Cl py 91 1.931832 3 Cl pz
165 -1.777120 5 Br pz 90 1.268567 3 Cl py
128 1.261604 4 Cl pz 54 -1.199014 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.091612D-01
MO Center= -1.0D+00, -2.4D-01, 4.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -8.693814 4 Cl s 17 8.565547 1 C pz
88 7.603157 3 Cl s 16 -2.947764 1 C py
126 -2.490585 4 Cl px 89 2.173868 3 Cl px
54 -2.048846 2 Cl pz 127 -1.779493 4 Cl py
90 1.638412 3 Cl py 51 1.111767 2 Cl s
Vector 64 Occ=0.000000D+00 E= 1.091613D-01
MO Center= -1.0D+00, 2.4D-01, -4.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -9.402258 2 Cl s 16 8.565883 1 C py
88 5.667884 3 Cl s 125 3.755940 4 Cl s
17 2.947254 1 C pz 52 -2.693339 2 Cl px
53 1.898840 2 Cl py 128 -1.833661 4 Cl pz
89 1.620056 3 Cl px 91 1.589978 3 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.112826D-01
MO Center= -8.4D-01, -4.3D-05, 1.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.402899 1 C s 15 -12.924253 1 C px
51 -12.380925 2 Cl s 88 -12.366174 3 Cl s
125 -12.379401 4 Cl s 147 8.655817 5 Br s
53 3.897697 2 Cl py 91 -3.797473 3 Cl pz
128 2.948744 4 Cl pz 127 -2.686378 4 Cl py
Vector 66 Occ=0.000000D+00 E= 1.127595D-01
MO Center= -1.0D+00, -7.4D-04, -3.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.768350 2 Cl pz 90 1.726632 3 Cl py
127 -1.338732 4 Cl py 128 -1.220353 4 Cl pz
91 -0.548000 3 Cl pz 53 -0.387798 2 Cl py
50 -0.381291 2 Cl pz 86 -0.371848 3 Cl py
123 0.288742 4 Cl py 124 0.262671 4 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.261140D-01
MO Center= -8.3D-01, 1.4D-04, 1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.932970 1 C s 15 5.608308 1 C px
51 -2.888668 2 Cl s 88 -2.885146 3 Cl s
125 -2.886872 4 Cl s 52 -2.002300 2 Cl px
89 -2.001871 3 Cl px 126 -2.002137 4 Cl px
146 -1.829580 5 Br s 35 0.897402 2 Cl s
Vector 68 Occ=0.000000D+00 E= 1.303005D-01
MO Center= -6.8D-01, 2.2D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.935271 2 Cl s 125 -3.555285 4 Cl s
53 -2.308317 2 Cl py 35 -1.874324 2 Cl s
127 -1.742164 4 Cl py 109 1.693961 4 Cl s
128 1.207493 4 Cl pz 90 -0.854301 3 Cl py
16 0.547817 1 C py 161 -0.536514 5 Br py
Vector 69 Occ=0.000000D+00 E= 1.303025D-01
MO Center= -6.8D-01, -2.2D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.325271 3 Cl s 125 -2.488848 4 Cl s
91 2.415694 3 Cl pz 72 -2.060390 3 Cl s
51 -1.832839 2 Cl s 128 1.527291 4 Cl pz
109 1.186384 4 Cl s 54 0.961710 2 Cl pz
53 0.880476 2 Cl py 35 0.873609 2 Cl s
Vector 70 Occ=0.000000D+00 E= 1.802872D-01
MO Center= 3.0D-01, 5.4D-02, 4.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.752725 2 Cl s 125 -3.437271 4 Cl s
185 1.731899 5 Br dxy 53 -1.633235 2 Cl py
35 -1.587166 2 Cl s 88 -1.314810 3 Cl s
16 -1.289302 1 C py 109 1.148060 4 Cl s
128 0.919235 4 Cl pz 164 -0.835159 5 Br py
Vector 71 Occ=0.000000D+00 E= 1.802874D-01
MO Center= 3.0D-01, -5.4D-02, -4.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.727238 3 Cl s 125 -3.503445 4 Cl s
186 -1.731885 5 Br dxz 72 -1.579252 3 Cl s
91 1.582591 3 Cl pz 17 1.288804 1 C pz
51 -1.225459 2 Cl s 109 1.169945 4 Cl s
128 0.889833 4 Cl pz 127 -0.855857 4 Cl py
Vector 72 Occ=0.000000D+00 E= 2.086913D-01
MO Center= 9.3D-01, -1.8D-05, -5.1D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 82.103416 1 C s 51 -23.034965 2 Cl s
88 -23.033545 3 Cl s 125 -23.034104 4 Cl s
147 -14.846496 5 Br s 53 5.598187 2 Cl py
91 -5.458097 3 Cl pz 128 4.238078 4 Cl pz
163 3.906878 5 Br px 127 -3.855666 4 Cl py
Vector 73 Occ=0.000000D+00 E= 2.216233D-01
MO Center= 1.4D+00, -1.3D-01, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.760134 4 Cl s 17 -10.646896 1 C pz
16 8.788109 1 C py 88 -7.995403 3 Cl s
51 -6.764121 2 Cl s 128 -2.157005 4 Cl pz
127 2.065146 4 Cl py 126 1.831512 4 Cl px
90 -1.757066 3 Cl py 54 1.663394 2 Cl pz
Vector 74 Occ=0.000000D+00 E= 2.216237D-01
MO Center= 1.4D+00, 1.3D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.138475 2 Cl s 88 -12.425998 3 Cl s
16 -10.646874 1 C py 17 -8.787717 1 C pz
53 -2.750225 2 Cl py 91 -2.654149 3 Cl pz
52 1.630277 2 Cl px 89 -1.541941 3 Cl px
164 1.495033 5 Br py 165 1.233973 5 Br pz
Vector 75 Occ=0.000000D+00 E= 2.406823D-01
MO Center= 1.7D+00, 5.4D-05, 8.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 10.377872 5 Br s 14 -4.974024 1 C s
184 -4.349070 5 Br dxx 10 3.661110 1 C s
187 -2.642841 5 Br dyy 189 -2.642757 5 Br dzz
146 2.312550 5 Br s 178 -1.856541 5 Br dxx
11 1.769925 1 C px 145 -1.713425 5 Br s
Vector 76 Occ=0.000000D+00 E= 2.605008D-01
MO Center= 2.0D-02, 6.7D-05, 6.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.552683 1 C s 51 -16.423549 2 Cl s
88 -16.421584 3 Cl s 125 -16.422419 4 Cl s
147 -6.444273 5 Br s 160 5.300997 5 Br px
53 3.917819 2 Cl py 91 -3.819494 3 Cl pz
146 -3.205347 5 Br s 128 2.965850 4 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.796827D-01
MO Center= 2.3D-01, -1.0D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.043333 2 Cl s 125 -5.660532 4 Cl s
16 -5.205212 1 C py 161 2.807919 5 Br py
53 -1.963238 2 Cl py 35 -1.933264 2 Cl s
155 1.826553 5 Br py 109 1.553312 4 Cl s
128 1.427875 4 Cl pz 88 -1.384278 3 Cl s
Vector 78 Occ=0.000000D+00 E= 2.796840D-01
MO Center= 2.3D-01, 1.0D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 7.334751 3 Cl s 17 5.205461 1 C pz
125 -4.865097 4 Cl s 162 -2.808135 5 Br pz
51 -2.468233 2 Cl s 72 -2.012664 3 Cl s
91 2.000589 3 Cl pz 156 -1.826725 5 Br pz
89 1.379770 3 Cl px 207 1.378112 5 Br fyyz
Vector 79 Occ=0.000000D+00 E= 3.147757D-01
MO Center= -1.9D-01, 6.5D-02, 9.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.926027 1 C pz 162 -3.730370 5 Br pz
125 -3.231808 4 Cl s 88 3.108689 3 Cl s
156 -2.356204 5 Br pz 109 -2.013866 4 Cl s
72 1.937803 3 Cl s 16 -1.752058 1 C py
54 -1.742626 2 Cl pz 202 1.724634 5 Br fxxz
Vector 80 Occ=0.000000D+00 E= 3.147760D-01
MO Center= -1.9D-01, -6.5D-02, -9.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.926242 1 C py 161 -3.730459 5 Br py
51 -3.661554 2 Cl s 155 -2.356235 5 Br py
35 -2.281740 2 Cl s 88 1.934770 3 Cl s
17 1.751785 1 C pz 125 1.724834 4 Cl s
201 1.724659 5 Br fxxy 206 1.716348 5 Br fyyy
Vector 81 Occ=0.000000D+00 E= 3.311913D-01
MO Center= 6.4D-01, -1.0D-04, -1.1D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.783386 5 Br s 160 -4.802537 5 Br px
10 -4.279692 1 C s 14 -1.941667 1 C s
184 1.906535 5 Br dxx 146 1.881967 5 Br s
187 -1.889474 5 Br dyy 189 -1.889466 5 Br dzz
11 -1.806771 1 C px 163 -1.506941 5 Br px
Vector 82 Occ=0.000000D+00 E= 3.531558D-01
MO Center= -7.0D-01, 7.3D-05, 2.0D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.111785 1 C s 51 -9.111466 2 Cl s
88 -9.112040 3 Cl s 125 -9.111910 4 Cl s
15 -8.888349 1 C px 11 2.919923 1 C px
53 2.554840 2 Cl py 91 -2.491094 3 Cl pz
160 2.196967 5 Br px 147 2.064653 5 Br s
Vector 83 Occ=0.000000D+00 E= 3.666055D-01
MO Center= -1.0D+00, -7.9D-04, -1.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.812166 1 C s 10 15.320751 1 C s
51 -6.893346 2 Cl s 88 -6.890551 3 Cl s
125 -6.889926 4 Cl s 160 4.284499 5 Br px
6 -4.210170 1 C s 146 -4.028070 5 Br s
35 -2.917460 2 Cl s 72 -2.918364 3 Cl s
Vector 84 Occ=0.000000D+00 E= 3.673339D-01
MO Center= -8.3D-01, 9.4D-02, 2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.788805 1 C py 51 -4.107840 2 Cl s
125 3.971655 4 Cl s 35 1.794377 2 Cl s
109 -1.730001 4 Cl s 53 1.567896 2 Cl py
128 -1.573131 4 Cl pz 12 -1.508497 1 C py
49 -1.488542 2 Cl py 17 -1.370089 1 C pz
Vector 85 Occ=0.000000D+00 E= 3.673366D-01
MO Center= -8.3D-01, -9.3D-02, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.790117 1 C pz 88 4.667709 3 Cl s
125 -2.454539 4 Cl s 51 -2.208561 2 Cl s
72 -2.034585 3 Cl s 91 1.837613 3 Cl pz
87 -1.688449 3 Cl pz 13 -1.509041 1 C pz
16 1.370121 1 C py 127 -1.314209 4 Cl py
Vector 86 Occ=0.000000D+00 E= 3.740874D-01
MO Center= -8.2D-01, 3.8D-02, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.315238 4 Cl s 16 3.041122 1 C py
51 -2.877665 2 Cl s 12 -1.405691 1 C py
17 -1.398603 1 C pz 109 -1.270386 4 Cl s
126 1.185632 4 Cl px 35 1.102108 2 Cl s
52 -1.028725 2 Cl px 122 -0.778263 4 Cl px
Vector 87 Occ=0.000000D+00 E= 3.740886D-01
MO Center= -8.2D-01, -3.8D-02, -5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.570723 3 Cl s 17 3.039093 1 C pz
51 -2.170698 2 Cl s 13 -1.404860 1 C pz
125 -1.409595 4 Cl s 16 1.398913 1 C py
72 -1.369767 3 Cl s 89 1.278328 3 Cl px
85 -0.839155 3 Cl px 35 0.829538 2 Cl s
Vector 88 Occ=0.000000D+00 E= 3.869307D-01
MO Center= -1.1D+00, -7.0D-05, -7.6D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.829807 2 Cl pz 90 0.809296 3 Cl py
50 -0.707179 2 Cl pz 86 -0.689282 3 Cl py
63 0.631368 2 Cl dxz 127 -0.628413 4 Cl py
99 0.615705 3 Cl dxy 128 -0.571459 4 Cl pz
123 0.535542 4 Cl py 124 0.486795 4 Cl pz
Vector 89 Occ=0.000000D+00 E= 3.996508D-01
MO Center= -8.0D-01, -2.6D-01, -2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.869226 1 C py 86 -1.433356 3 Cl py
51 -1.156234 2 Cl s 161 -0.887576 5 Br py
125 0.848399 4 Cl s 35 -0.843763 2 Cl s
123 -0.795716 4 Cl py 12 0.767891 1 C py
124 -0.764583 4 Cl pz 48 -0.747074 2 Cl px
Vector 90 Occ=0.000000D+00 E= 3.996511D-01
MO Center= -8.0D-01, 2.6D-01, 2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.869312 1 C pz 50 -1.470952 2 Cl pz
88 1.157819 3 Cl s 162 -0.887560 5 Br pz
72 0.844934 3 Cl s 125 -0.845855 4 Cl s
123 -0.837095 4 Cl py 13 0.767810 1 C pz
85 0.746906 3 Cl px 124 -0.721533 4 Cl pz
Vector 91 Occ=0.000000D+00 E= 4.044884D-01
MO Center= -9.0D-01, -3.3D-04, -3.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.995504 2 Cl pz 90 0.970961 3 Cl py
50 -0.883924 2 Cl pz 86 -0.862913 3 Cl py
127 -0.753770 4 Cl py 128 -0.685804 4 Cl pz
123 0.669393 4 Cl py 124 0.609345 4 Cl pz
63 -0.565787 2 Cl dxz 99 -0.551654 3 Cl dxy
Vector 92 Occ=0.000000D+00 E= 4.051866D-01
MO Center= -1.6D+00, -3.8D-05, -1.4D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.826681 1 C s 15 -2.992127 1 C px
35 -2.034899 2 Cl s 72 -2.034030 3 Cl s
109 -2.034478 4 Cl s 10 -1.788227 1 C s
51 -1.498649 2 Cl s 88 -1.499107 3 Cl s
125 -1.499071 4 Cl s 147 1.433057 5 Br s
Vector 93 Occ=0.000000D+00 E= 4.262459D-01
MO Center= -1.1D+00, -7.8D-02, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.522410 3 Cl s 125 -2.640119 4 Cl s
51 -1.884457 2 Cl s 72 -1.608394 3 Cl s
87 1.330078 3 Cl pz 13 1.268731 1 C pz
85 1.226817 3 Cl px 162 1.189845 5 Br pz
91 1.018862 3 Cl pz 109 0.938607 4 Cl s
Vector 94 Occ=0.000000D+00 E= 4.262493D-01
MO Center= -1.1D+00, 7.8D-02, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.137124 2 Cl s 125 -3.699376 4 Cl s
35 -1.470698 2 Cl s 109 1.315481 4 Cl s
12 -1.268647 1 C py 49 -1.270794 2 Cl py
161 -1.189693 5 Br py 48 1.121696 2 Cl px
122 -1.003339 4 Cl px 53 -0.962343 2 Cl py
Vector 95 Occ=0.000000D+00 E= 4.483558D-01
MO Center= -6.4D-01, -1.1D-01, 7.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.952393 4 Cl px 50 0.931726 2 Cl pz
86 -0.844278 3 Cl py 126 0.625229 4 Cl px
85 0.564724 3 Cl px 202 0.563968 5 Br fxxz
186 -0.540313 5 Br dxz 156 -0.490090 5 Br pz
13 -0.473439 1 C pz 54 -0.455320 2 Cl pz
Vector 96 Occ=0.000000D+00 E= 4.483574D-01
MO Center= -6.4D-01, 1.1D-01, -7.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.875866 2 Cl px 85 -0.773643 3 Cl px
123 -0.709913 4 Cl py 124 -0.703536 4 Cl pz
52 -0.575051 2 Cl px 201 -0.563995 5 Br fxxy
185 0.540336 5 Br dxy 89 0.507949 3 Cl px
155 0.490119 5 Br py 87 0.487063 3 Cl pz
Vector 97 Occ=0.000000D+00 E= 4.653204D-01
MO Center= 1.8D-01, -1.3D-05, -9.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.189746 1 C s 147 -15.422772 5 Br s
51 -6.377831 2 Cl s 88 -6.377905 3 Cl s
125 -6.378132 4 Cl s 160 5.633706 5 Br px
35 -5.078528 2 Cl s 72 -5.078583 3 Cl s
109 -5.078214 4 Cl s 15 3.170964 1 C px
Vector 98 Occ=0.000000D+00 E= 4.870164D-01
MO Center= 6.3D-02, 1.2D-01, 5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.106657 4 Cl s 51 5.825478 2 Cl s
109 5.312618 4 Cl s 35 -5.067372 2 Cl s
16 -4.041693 1 C py 108 -2.078925 4 Cl s
34 1.982966 2 Cl s 161 1.493724 5 Br py
17 1.474645 1 C pz 185 -1.394773 5 Br dxy
Vector 99 Occ=0.000000D+00 E= 4.870194D-01
MO Center= 6.3D-02, -1.2D-01, -5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 6.888368 3 Cl s 72 -5.993075 3 Cl s
17 4.041217 1 C pz 51 -3.688278 2 Cl s
35 3.208610 2 Cl s 125 -3.200623 4 Cl s
109 2.784399 4 Cl s 71 2.345179 3 Cl s
103 1.579336 3 Cl dzz 91 1.496160 3 Cl pz
Vector 100 Occ=0.000000D+00 E= 5.653292D-01
MO Center= -8.2D-01, -3.6D-01, -2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.924312 3 Cl s 109 -4.072256 4 Cl s
88 -2.478266 3 Cl s 125 2.047748 4 Cl s
186 1.828728 5 Br dxz 71 -1.756211 3 Cl s
162 -1.677687 5 Br pz 108 1.452345 4 Cl s
91 -1.299494 3 Cl pz 13 1.241166 1 C pz
Vector 101 Occ=0.000000D+00 E= 5.653335D-01
MO Center= -8.2D-01, 3.6D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.194347 2 Cl s 109 -3.335443 4 Cl s
51 -2.611629 2 Cl s 34 -1.852512 2 Cl s
72 -1.859735 3 Cl s 185 -1.828719 5 Br dxy
125 1.679283 4 Cl s 161 1.677649 5 Br py
53 1.352297 2 Cl py 12 -1.241266 1 C py
Vector 102 Occ=0.000000D+00 E= 5.766411D-01
MO Center= 1.1D+00, -5.2D-02, -9.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.137837 1 C pz 88 7.131709 3 Cl s
125 -4.145524 4 Cl s 51 -2.985585 2 Cl s
186 2.366923 5 Br dxz 13 1.920434 1 C pz
16 1.561382 1 C py 72 1.430200 3 Cl s
180 -1.283387 5 Br dxz 91 1.188002 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 5.766420D-01
MO Center= 1.1D+00, 5.2D-02, 9.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.138139 1 C py 51 -6.511477 2 Cl s
125 5.841913 4 Cl s 185 2.366825 5 Br dxy
12 1.920455 1 C py 17 -1.561549 1 C pz
35 -1.306126 2 Cl s 179 -1.283333 5 Br dxy
164 -1.178260 5 Br py 109 1.171470 4 Cl s
Vector 104 Occ=0.000000D+00 E= 5.919412D-01
MO Center= -2.0D-01, -2.8D-05, -1.2D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.504643 1 C s 51 -10.869121 2 Cl s
88 -10.869621 3 Cl s 125 -10.868534 4 Cl s
147 -8.405962 5 Br s 160 6.129166 5 Br px
10 -3.577413 1 C s 146 -3.485567 5 Br s
35 3.151052 2 Cl s 72 3.149844 3 Cl s
Vector 105 Occ=0.000000D+00 E= 5.971723D-01
MO Center= -8.8D-01, 2.9D-05, 1.6D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.280467 2 Cl pz 86 1.248481 3 Cl py
54 -0.979964 2 Cl pz 123 -0.969287 4 Cl py
90 -0.955504 3 Cl py 124 -0.882107 4 Cl pz
127 0.742580 4 Cl py 128 0.674341 4 Cl pz
65 -0.618609 2 Cl dyz 102 0.554416 3 Cl dyz
Vector 106 Occ=0.000000D+00 E= 5.992751D-01
MO Center= 8.2D-01, -1.4D-01, 8.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.234886 4 Cl s 88 -3.925185 3 Cl s
17 -3.364641 1 C pz 51 -2.304333 2 Cl s
16 2.248577 1 C py 188 1.833997 5 Br dyz
182 -1.713217 5 Br dyz 109 -1.492333 4 Cl s
126 1.498160 4 Cl px 72 0.939254 3 Cl s
Vector 107 Occ=0.000000D+00 E= 5.992778D-01
MO Center= 8.2D-01, 1.4D-01, -8.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.868477 2 Cl s 88 -4.927332 3 Cl s
16 -3.364589 1 C py 17 -2.248636 1 C pz
35 -1.404523 2 Cl s 52 1.410029 2 Cl px
72 1.178986 3 Cl s 89 -1.184607 3 Cl px
53 -1.077530 2 Cl py 91 -0.945546 3 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.273899D-01
MO Center= 1.6D+00, 2.5D-05, 3.4D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.654977 1 C s 14 -13.090401 1 C s
51 4.614975 2 Cl s 88 4.613882 3 Cl s
125 4.614601 4 Cl s 6 -3.967425 1 C s
11 3.288703 1 C px 184 -3.240443 5 Br dxx
35 -2.452278 2 Cl s 72 -2.451658 3 Cl s
Vector 109 Occ=0.000000D+00 E= 6.907857D-01
MO Center= -2.1D-01, 3.3D-05, 1.2D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.452808 1 C s 14 12.590748 1 C s
160 10.009127 5 Br px 6 -5.510701 1 C s
184 -4.793813 5 Br dxx 146 -3.636015 5 Br s
147 -3.046243 5 Br s 24 -2.906066 1 C dxx
27 -2.902193 1 C dyy 29 -2.902182 1 C dzz
Vector 110 Occ=0.000000D+00 E= 7.207320D-01
MO Center= 3.4D-01, -6.9D-02, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.796906 4 Cl s 125 -5.598562 4 Cl s
35 -3.264467 2 Cl s 51 3.152818 2 Cl s
16 -2.840927 1 C py 17 2.699250 1 C pz
72 -2.532482 3 Cl s 88 2.445742 3 Cl s
108 -2.183448 4 Cl s 204 2.020989 5 Br fxyz
Vector 111 Occ=0.000000D+00 E= 7.207330D-01
MO Center= 3.4D-01, 6.9D-02, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.231294 3 Cl s 88 5.052357 3 Cl s
35 4.809130 2 Cl s 51 -4.644552 2 Cl s
17 2.840820 1 C pz 16 2.699392 1 C py
71 1.970376 3 Cl s 34 -1.811340 2 Cl s
91 1.642970 3 Cl pz 53 1.546833 2 Cl py
Vector 112 Occ=0.000000D+00 E= 7.350897D-01
MO Center= 6.7D-01, 9.1D-07, -7.4D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -11.769842 1 C s 10 11.554736 1 C s
147 3.266759 5 Br s 51 3.018625 2 Cl s
88 3.018490 3 Cl s 125 3.018440 4 Cl s
6 -2.695590 1 C s 11 2.034197 1 C px
35 -1.948895 2 Cl s 72 -1.949272 3 Cl s
Vector 113 Occ=0.000000D+00 E= 7.434069D-01
MO Center= 1.3D+00, 1.3D-05, 1.1D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 2.007644 5 Br fyyz 208 1.506477 5 Br fyzz
209 -0.669205 5 Br fzzz 206 -0.502193 5 Br fyyy
50 -0.396607 2 Cl pz 86 -0.386702 3 Cl py
123 0.300292 4 Cl py 124 0.273096 4 Cl pz
197 -0.220266 5 Br fyyz 54 0.208622 2 Cl pz
Vector 114 Occ=0.000000D+00 E= 8.036713D-01
MO Center= -9.6D-01, -8.5D-04, -8.7D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.824996 1 C s 35 -8.040016 2 Cl s
72 -8.047765 3 Cl s 109 -8.043540 4 Cl s
14 -5.663550 1 C s 6 -4.300334 1 C s
11 -3.713454 1 C px 146 -2.695113 5 Br s
34 2.572756 2 Cl s 51 2.579554 2 Cl s
Vector 115 Occ=0.000000D+00 E= 8.070973D-01
MO Center= 9.2D-02, -1.4D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.058327 3 Cl s 156 3.095403 5 Br pz
109 -2.486218 4 Cl s 202 -2.331625 5 Br fxxz
71 -1.835848 3 Cl s 35 -1.595468 2 Cl s
153 1.599340 5 Br pz 162 1.339978 5 Br pz
207 -1.303912 5 Br fyyz 209 -1.304324 5 Br fzzz
Vector 116 Occ=0.000000D+00 E= 8.071049D-01
MO Center= 9.2D-02, 1.4D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.784236 2 Cl s 109 -3.258917 4 Cl s
155 -3.095412 5 Br py 201 2.331621 5 Br fxxy
34 -1.710151 2 Cl s 152 -1.599345 5 Br py
108 1.474079 4 Cl s 161 -1.340036 5 Br py
206 1.304130 5 Br fyyy 208 1.304608 5 Br fyzz
Vector 117 Occ=0.000000D+00 E= 8.411135D-01
MO Center= 8.6D-01, 3.2D-05, -3.5D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.646666 1 C s 10 11.752594 1 C s
146 7.376068 5 Br s 147 4.296981 5 Br s
178 -4.247206 5 Br dxx 51 -4.185753 2 Cl s
88 -4.185574 3 Cl s 125 -4.185528 4 Cl s
184 -4.042868 5 Br dxx 145 -3.785260 5 Br s
Vector 118 Occ=0.000000D+00 E= 8.965245D-01
MO Center= 7.0D-01, 1.9D-01, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.449499 2 Cl s 109 -5.214748 4 Cl s
155 3.741112 5 Br py 34 -2.325168 2 Cl s
201 -2.328229 5 Br fxxy 204 2.290251 5 Br fxyz
12 -2.238419 1 C py 152 1.934116 5 Br py
108 1.880034 4 Cl s 206 -1.642860 5 Br fyyy
Vector 119 Occ=0.000000D+00 E= 8.965272D-01
MO Center= 7.0D-01, -1.9D-01, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.734364 3 Cl s 109 -4.436249 4 Cl s
156 -3.741245 5 Br pz 71 -2.427954 3 Cl s
204 2.355131 5 Br fxyz 202 2.328231 5 Br fxxz
35 -2.297462 2 Cl s 13 2.238287 1 C pz
153 -1.934183 5 Br pz 207 1.642966 5 Br fyyz
Vector 120 Occ=0.000000D+00 E= 9.524838D-01
MO Center= 9.9D-01, -3.2D-04, 4.1D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.847721 1 C s 146 -13.723898 5 Br s
147 -10.789016 5 Br s 10 9.140125 1 C s
160 5.510320 5 Br px 154 5.043722 5 Br px
145 3.828210 5 Br s 51 -3.465538 2 Cl s
88 -3.465049 3 Cl s 125 -3.462738 4 Cl s
Vector 121 Occ=0.000000D+00 E= 9.580652D-01
MO Center= 1.3D+00, -2.4D-02, 2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.612041 5 Br py 156 6.259501 5 Br pz
161 4.029639 5 Br py 206 -3.941063 5 Br fyyy
208 -3.941067 5 Br fyzz 162 3.814872 5 Br pz
207 -3.731003 5 Br fyyz 209 -3.730969 5 Br fzzz
152 3.490663 5 Br py 153 3.304549 5 Br pz
Vector 122 Occ=0.000000D+00 E= 9.580712D-01
MO Center= 1.3D+00, 2.5D-02, -2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -6.611904 5 Br pz 155 6.259539 5 Br py
162 -4.029704 5 Br pz 207 3.941295 5 Br fyyz
209 3.940971 5 Br fzzz 161 3.814865 5 Br py
206 -3.730874 5 Br fyyy 208 -3.731303 5 Br fyzz
125 -3.477452 4 Cl s 153 -3.490586 5 Br pz
Vector 123 Occ=0.000000D+00 E= 9.977603D-01
MO Center= -1.4D-01, -2.5D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.579022 1 C py 35 -3.351414 2 Cl s
109 2.428212 4 Cl s 201 -2.120724 5 Br fxxy
185 1.993984 5 Br dxy 16 1.368609 1 C py
161 -1.249289 5 Br py 72 0.923297 3 Cl s
102 -0.898926 3 Cl dyz 124 -0.879526 4 Cl pz
Vector 124 Occ=0.000000D+00 E= 9.977704D-01
MO Center= -1.4D-01, 2.5D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.579244 1 C pz 72 3.337276 3 Cl s
109 -2.467976 4 Cl s 202 -2.120968 5 Br fxxz
186 1.993874 5 Br dxz 17 1.368209 1 C pz
162 -1.248961 5 Br pz 65 1.016007 2 Cl dyz
123 -0.882604 4 Cl py 35 -0.868663 2 Cl s
Vector 125 Occ=0.000000D+00 E= 1.061791D+00
MO Center= 9.3D-01, 1.5D-05, -4.4D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.855337 1 C s 160 12.410084 5 Br px
51 -8.711505 2 Cl s 88 -8.711231 3 Cl s
125 -8.711285 4 Cl s 147 -8.420761 5 Br s
154 7.838612 5 Br px 203 -7.323958 5 Br fxyy
205 -7.323994 5 Br fxzz 184 -5.130361 5 Br dxx
Vector 126 Occ=0.000000D+00 E= 1.116567D+00
MO Center= 4.0D-01, 1.2D-05, 1.0D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.363878 1 C s 154 4.223060 5 Br px
11 3.889304 1 C px 51 -3.584638 2 Cl s
88 -3.584634 3 Cl s 125 -3.584591 4 Cl s
146 -3.345250 5 Br s 15 -2.572785 1 C px
10 -2.500633 1 C s 151 2.204446 5 Br px
Vector 127 Occ=0.000000D+00 E= 1.159358D+00
MO Center= 3.0D-01, -3.1D-03, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -4.292007 5 Br fxxz 13 4.033582 1 C pz
156 2.598734 5 Br pz 72 2.097510 3 Cl s
201 -1.699922 5 Br fxxy 12 1.597736 1 C py
26 1.501810 1 C dxz 153 1.399975 5 Br pz
17 -1.358216 1 C pz 28 -1.333810 1 C dyz
Vector 128 Occ=0.000000D+00 E= 1.159358D+00
MO Center= 3.0D-01, 3.2D-03, 1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -4.291970 5 Br fxxy 12 4.034226 1 C py
155 2.598832 5 Br py 28 2.176143 1 C dyz
109 1.888556 4 Cl s 35 -1.745609 2 Cl s
202 1.699968 5 Br fxxz 13 -1.597732 1 C pz
25 1.501553 1 C dxy 152 1.400030 5 Br py
Vector 129 Occ=0.000000D+00 E= 1.217880D+00
MO Center= -2.6D-01, -2.8D-02, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.356422 3 Cl s 13 3.344339 1 C pz
26 -3.059437 1 C dxz 109 -2.591407 4 Cl s
88 -2.315406 3 Cl s 17 -2.022362 1 C pz
28 -1.869077 1 C dyz 202 1.851514 5 Br fxxz
35 -1.765334 2 Cl s 125 1.377458 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.217889D+00
MO Center= -2.6D-01, 2.8D-02, 4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.011251 2 Cl s 109 -3.534214 4 Cl s
12 -3.344282 1 C py 25 3.059712 1 C dxy
51 -2.132163 2 Cl s 28 -2.100878 1 C dyz
16 2.022231 1 C py 125 1.878292 4 Cl s
201 -1.851825 5 Br fxxy 49 -1.258549 2 Cl py
Vector 131 Occ=0.000000D+00 E= 1.287412D+00
MO Center= 5.2D-01, 2.5D-05, 2.2D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.034203 1 C s 11 7.817830 1 C px
178 -5.967599 5 Br dxx 200 4.603245 5 Br fxxx
160 3.667395 5 Br px 15 -3.575866 1 C px
184 -3.423233 5 Br dxx 146 2.563212 5 Br s
181 -2.409784 5 Br dyy 183 -2.409789 5 Br dzz
Vector 132 Occ=0.000000D+00 E= 1.465672D+00
MO Center= -4.7D-01, -9.7D-06, -9.5D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.444359 1 C s 14 -13.153825 1 C s
146 -9.941862 5 Br s 6 -5.484325 1 C s
27 -5.052309 1 C dyy 29 -5.052184 1 C dzz
24 -4.995601 1 C dxx 178 3.507762 5 Br dxx
51 3.093545 2 Cl s 88 3.093526 3 Cl s
Vector 133 Occ=0.000000D+00 E= 1.682364D+00
MO Center= -9.7D-01, -7.6D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.918790 3 Cl s 109 -10.447695 4 Cl s
88 -4.045966 3 Cl s 98 -3.800730 3 Cl dxx
103 -3.808289 3 Cl dzz 101 -3.779534 3 Cl dyy
125 3.546796 4 Cl s 138 3.352483 4 Cl dyy
135 3.331671 4 Cl dxx 140 3.298808 4 Cl dzz
Vector 134 Occ=0.000000D+00 E= 1.682371D+00
MO Center= -9.7D-01, 7.6D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 12.913510 2 Cl s 109 -7.728915 4 Cl s
72 -5.184469 3 Cl s 51 -4.384087 2 Cl s
64 -4.139426 2 Cl dyy 61 -4.117928 2 Cl dxx
66 -4.081576 2 Cl dzz 125 2.623871 4 Cl s
140 2.501956 4 Cl dzz 135 2.464632 4 Cl dxx
Vector 135 Occ=0.000000D+00 E= 1.701261D+00
MO Center= -1.5D-01, -1.6D-05, 2.6D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 39.404198 5 Br s 145 -11.911750 5 Br s
181 -11.269697 5 Br dyy 183 -11.269693 5 Br dzz
178 -10.677936 5 Br dxx 10 9.255191 1 C s
35 -7.111418 2 Cl s 72 -7.109189 3 Cl s
109 -7.112510 4 Cl s 14 -6.419779 1 C s
Vector 136 Occ=0.000000D+00 E= 1.829755D+00
MO Center= 1.0D+00, 3.0D-06, 5.1D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 56.412202 5 Br s 145 -17.408919 5 Br s
178 -16.620401 5 Br dxx 181 -16.121713 5 Br dyy
183 -16.121722 5 Br dzz 147 11.692920 5 Br s
187 -9.197726 5 Br dyy 189 -9.197718 5 Br dzz
184 -8.572014 5 Br dxx 10 -7.259680 1 C s
Vector 137 Occ=0.000000D+00 E= 1.898037D+00
MO Center= 1.3D+00, 4.2D-02, -7.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.200992 2 Cl s 51 -2.108446 2 Cl s
193 -1.645387 5 Br fxyy 195 1.645455 5 Br fxzz
72 -1.471994 3 Cl s 88 1.410073 3 Cl s
203 1.215135 5 Br fxyy 205 -1.215117 5 Br fxzz
181 -1.074092 5 Br dyy 183 1.073717 5 Br dzz
Vector 138 Occ=0.000000D+00 E= 1.898039D+00
MO Center= 1.3D+00, -4.2D-02, 7.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.290931 5 Br fxyz 204 -2.430325 5 Br fxyz
182 2.147785 5 Br dyz 109 2.120586 4 Cl s
176 -2.063115 5 Br dyz 125 -2.031360 4 Cl s
72 -1.691622 3 Cl s 88 1.620332 3 Cl s
17 0.999499 1 C pz 188 -0.956230 5 Br dyz
Vector 139 Occ=0.000000D+00 E= 1.921142D+00
MO Center= 1.5D+00, -3.4D-06, 2.2D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.729362 5 Br fyyz 198 2.048220 5 Br fyzz
207 -1.829215 5 Br fyyz 208 -1.372697 5 Br fyzz
199 -0.909912 5 Br fzzz 196 -0.682808 5 Br fyyy
209 0.609617 5 Br fzzz 206 0.457484 5 Br fyyy
57 0.145888 2 Cl dxz 93 0.142239 3 Cl dxy
Vector 140 Occ=0.000000D+00 E= 1.942478D+00
MO Center= 1.4D+00, 1.9D-05, 7.4D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.794489 1 C s 147 -3.090285 5 Br s
198 2.677547 5 Br fyzz 10 2.275173 1 C s
146 -2.141568 5 Br s 197 -2.009330 5 Br fyyz
51 -1.932300 2 Cl s 88 -1.932121 3 Cl s
125 -1.932551 4 Cl s 208 -1.873966 5 Br fyzz
Vector 141 Occ=0.000000D+00 E= 1.956049D+00
MO Center= 1.5D+00, 6.9D-02, -6.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.921906 2 Cl s 88 -3.795986 3 Cl s
16 -3.014446 1 C py 17 -2.591133 1 C pz
155 -1.915354 5 Br py 193 -1.695161 5 Br fxyy
195 1.695149 5 Br fxzz 156 -1.646431 5 Br pz
179 1.302088 5 Br dxy 203 1.258988 5 Br fxyy
Vector 142 Occ=0.000000D+00 E= 1.956052D+00
MO Center= 1.5D+00, -6.9D-02, 6.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.455928 4 Cl s 194 3.390384 5 Br fxyz
17 -3.014414 1 C pz 16 2.591271 1 C py
204 -2.518068 5 Br fxyz 88 -2.336653 3 Cl s
51 -2.119626 2 Cl s 156 -1.915118 5 Br pz
182 -1.781058 5 Br dyz 155 1.646109 5 Br py
Vector 143 Occ=0.000000D+00 E= 1.979996D+00
MO Center= 1.2D+00, 6.3D-03, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -3.352357 5 Br fxxz 192 3.109322 5 Br fxxz
72 1.573978 3 Cl s 13 1.486586 1 C pz
201 -0.985876 5 Br fxxy 197 -0.964284 5 Br fyyz
199 -0.964199 5 Br fzzz 191 0.914510 5 Br fxxy
180 0.866818 5 Br dxz 109 -0.818475 4 Cl s
Vector 144 Occ=0.000000D+00 E= 1.979999D+00
MO Center= 1.2D+00, -6.3D-03, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.352341 5 Br fxxy 191 3.109307 5 Br fxxy
12 1.486704 1 C py 35 -1.381625 2 Cl s
109 1.345349 4 Cl s 202 0.986007 5 Br fxxz
194 0.966416 5 Br fxyz 196 -0.964230 5 Br fyyy
198 -0.964211 5 Br fyzz 192 -0.914412 5 Br fxxz
Vector 145 Occ=0.000000D+00 E= 2.001542D+00
MO Center= 1.2D+00, 1.6D-03, 1.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.775615 5 Br pz 153 2.753712 5 Br pz
180 -2.737640 5 Br dxz 174 2.207640 5 Br dxz
194 1.921317 5 Br fxyz 159 -1.572680 5 Br pz
197 -1.534526 5 Br fyyz 199 -1.534544 5 Br fzzz
204 -1.498627 5 Br fxyz 186 1.487625 5 Br dxz
Vector 146 Occ=0.000000D+00 E= 2.001545D+00
MO Center= 1.2D+00, -1.5D-03, -1.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.775624 5 Br py 152 2.753718 5 Br py
179 -2.737619 5 Br dxy 173 2.207613 5 Br dxy
158 -1.572684 5 Br py 196 -1.534549 5 Br fyyy
198 -1.534551 5 Br fyzz 185 1.487620 5 Br dxy
201 -1.403703 5 Br fxxy 194 -1.379692 5 Br fxyz
Vector 147 Occ=0.000000D+00 E= 2.060988D+00
MO Center= 1.3D+00, 1.5D-05, 1.4D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.402898 5 Br s 178 -5.199035 5 Br dxx
147 4.826351 5 Br s 14 4.420101 1 C s
145 -2.950717 5 Br s 154 2.954310 5 Br px
10 -2.746909 1 C s 51 -2.499403 2 Cl s
88 -2.499319 3 Cl s 125 -2.499379 4 Cl s
Vector 148 Occ=0.000000D+00 E= 2.094832D+00
MO Center= 4.1D-01, 1.3D-05, 2.3D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.458368 5 Br s 10 -7.267301 1 C s
14 -6.343709 1 C s 181 -5.679876 5 Br dyy
183 -5.679872 5 Br dzz 145 -5.605134 5 Br s
147 3.902731 5 Br s 178 -3.897468 5 Br dxx
160 -3.366015 5 Br px 187 -2.811932 5 Br dyy
Vector 149 Occ=0.000000D+00 E= 2.155178D+00
MO Center= -9.8D-01, -4.4D-05, -1.0D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.189982 2 Cl pz 83 -1.160249 3 Cl py
44 1.091711 2 Cl pz 80 1.064437 3 Cl py
120 0.900849 4 Cl py 50 0.877808 2 Cl pz
86 0.855878 3 Cl py 117 -0.826460 4 Cl py
121 0.819694 4 Cl pz 118 -0.751997 4 Cl pz
Vector 150 Occ=0.000000D+00 E= 2.170264D+00
MO Center= -8.9D-01, -1.8D-01, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.187314 5 Br pz 153 2.397847 5 Br pz
202 -1.448011 5 Br fxxz 159 -1.401367 5 Br pz
192 -1.405031 5 Br fxxz 207 -1.373931 5 Br fyyz
209 -1.373954 5 Br fzzz 84 -1.153549 3 Cl pz
197 -1.124187 5 Br fyyz 199 -1.124155 5 Br fzzz
Vector 151 Occ=0.000000D+00 E= 2.170267D+00
MO Center= -8.9D-01, 1.8D-01, 2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.187526 5 Br py 152 2.397968 5 Br py
201 -1.448080 5 Br fxxy 158 -1.401440 5 Br py
191 -1.405127 5 Br fxxy 206 -1.374034 5 Br fyyy
208 -1.374034 5 Br fyzz 46 -1.151853 2 Cl py
196 -1.124217 5 Br fyyy 198 -1.124214 5 Br fyzz
Vector 152 Occ=0.000000D+00 E= 2.185014D+00
MO Center= -1.4D-01, -3.3D-05, -5.3D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.979263 1 C s 154 11.739213 5 Br px
146 -11.147127 5 Br s 151 6.716013 5 Br px
147 -6.029513 5 Br s 160 5.739061 5 Br px
203 -5.622528 5 Br fxyy 205 -5.622461 5 Br fxzz
190 -4.018764 5 Br fxxx 157 -3.992802 5 Br px
Vector 153 Occ=0.000000D+00 E= 2.217241D+00
MO Center= -8.7D-01, -5.7D-01, -2.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.758083 5 Br py 152 2.726100 5 Br py
201 -1.808048 5 Br fxxy 158 -1.595061 5 Br py
206 -1.502294 5 Br fyyy 208 -1.502285 5 Br fyzz
156 1.456879 5 Br pz 191 -1.338673 5 Br fxxy
196 -1.331015 5 Br fyyy 198 -1.331027 5 Br fyzz
Vector 154 Occ=0.000000D+00 E= 2.217242D+00
MO Center= -8.7D-01, 5.7D-01, 2.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.757159 5 Br pz 153 2.725571 5 Br pz
202 -1.807746 5 Br fxxz 159 -1.594748 5 Br pz
207 -1.501975 5 Br fyyz 209 -1.501964 5 Br fzzz
155 -1.456982 5 Br py 47 1.332827 2 Cl pz
192 -1.338361 5 Br fxxz 197 -1.330762 5 Br fyyz
Vector 155 Occ=0.000000D+00 E= 2.270457D+00
MO Center= 2.3D-01, 1.6D-02, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.479802 5 Br pz 155 8.354606 5 Br py
153 8.290128 5 Br pz 207 -5.109393 5 Br fyyz
209 -5.109283 5 Br fzzz 159 -4.911771 5 Br pz
152 4.783268 5 Br py 192 -4.715139 5 Br fxxz
202 -4.685702 5 Br fxxz 197 -3.918704 5 Br fyyz
Vector 156 Occ=0.000000D+00 E= 2.270461D+00
MO Center= 2.3D-01, -1.6D-02, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.480466 5 Br py 156 -8.353072 5 Br pz
152 8.290506 5 Br py 206 -5.109539 5 Br fyyy
208 -5.109527 5 Br fyzz 158 -4.911990 5 Br py
153 -4.782385 5 Br pz 191 -4.715324 5 Br fxxy
201 -4.685911 5 Br fxxy 196 -3.918979 5 Br fyyy
Vector 157 Occ=0.000000D+00 E= 2.273526D+00
MO Center= -9.9D-01, 4.2D-05, 3.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.065492 2 Cl dxz 93 1.038767 3 Cl dxy
130 -0.806525 4 Cl dxy 131 -0.733877 4 Cl dxz
63 -0.711432 2 Cl dxz 99 -0.693566 3 Cl dxy
136 0.538511 4 Cl dxy 137 0.490019 4 Cl dxz
197 -0.430595 5 Br fyyz 207 0.398537 5 Br fyyz
Vector 158 Occ=0.000000D+00 E= 2.291968D+00
MO Center= -8.7D-01, -5.9D-01, 3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 5.086763 5 Br pz 155 -3.493993 5 Br py
153 2.915059 5 Br pz 152 -2.002294 5 Br py
207 -1.850947 5 Br fyyz 209 -1.850981 5 Br fzzz
125 1.744519 4 Cl s 159 -1.736371 5 Br pz
192 -1.632856 5 Br fxxz 17 -1.572115 1 C pz
Vector 159 Occ=0.000000D+00 E= 2.291969D+00
MO Center= -8.7D-01, 5.9D-01, -3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.087512 5 Br py 156 3.493757 5 Br pz
152 2.915491 5 Br py 153 2.002161 5 Br pz
206 -1.851213 5 Br fyyy 208 -1.851196 5 Br fyzz
158 -1.736626 5 Br py 51 1.630453 2 Cl s
191 -1.633034 5 Br fxxy 16 -1.572124 1 C py
Vector 160 Occ=0.000000D+00 E= 2.316758D+00
MO Center= 1.7D-01, 4.1D-01, -9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.049289 5 Br py 152 9.208788 5 Br py
156 7.581502 5 Br pz 158 -5.455469 5 Br py
206 -5.334908 5 Br fyyy 208 -5.334891 5 Br fyzz
201 -5.278732 5 Br fxxy 196 -4.509126 5 Br fyyy
198 -4.509144 5 Br fyzz 153 4.350128 5 Br pz
Vector 161 Occ=0.000000D+00 E= 2.316760D+00
MO Center= 1.7D-01, -4.1D-01, 9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 16.051362 5 Br pz 153 9.209975 5 Br pz
155 -7.582014 5 Br py 159 -5.456176 5 Br pz
207 -5.335655 5 Br fyyz 209 -5.335663 5 Br fzzz
202 -5.279366 5 Br fxxz 197 -4.509690 5 Br fyyz
199 -4.509681 5 Br fzzz 152 -4.350417 5 Br py
Vector 162 Occ=0.000000D+00 E= 2.335683D+00
MO Center= -8.4D-01, 3.5D-01, 4.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.428946 5 Br pz 57 1.275751 2 Cl dxz
192 -1.071124 5 Br fxxz 63 -0.980765 2 Cl dxz
88 0.953591 3 Cl s 84 -0.807425 3 Cl pz
153 0.807067 5 Br pz 131 0.766777 4 Cl dxz
130 0.729335 4 Cl dxy 207 -0.732158 5 Br fyyz
Vector 163 Occ=0.000000D+00 E= 2.335686D+00
MO Center= -8.4D-01, -3.5D-01, -4.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.428873 5 Br py 93 1.300155 3 Cl dxy
191 -1.071051 5 Br fxxy 99 -0.998444 3 Cl dxy
51 -0.910358 2 Cl s 152 0.807025 5 Br py
46 -0.787122 2 Cl py 125 0.740995 4 Cl s
206 -0.732129 5 Br fyyy 208 -0.732141 5 Br fyzz
Vector 164 Occ=0.000000D+00 E= 2.363718D+00
MO Center= -8.2D-01, 4.0D-05, 7.8D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.744754 1 C s 10 7.400341 1 C s
160 6.256145 5 Br px 154 5.591026 5 Br px
51 -4.323581 2 Cl s 88 -4.323228 3 Cl s
125 -4.323448 4 Cl s 203 -3.369271 5 Br fxyy
205 -3.369327 5 Br fxzz 151 3.230768 5 Br px
Vector 165 Occ=0.000000D+00 E= 2.439103D+00
MO Center= -4.8D-01, 2.7D-05, 2.3D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 13.347845 5 Br px 14 9.980649 1 C s
151 7.683784 5 Br px 146 7.254783 5 Br s
160 6.229292 5 Br px 203 -5.455638 5 Br fxyy
205 -5.455601 5 Br fxzz 157 -4.706480 5 Br px
200 -4.287488 5 Br fxxx 190 -3.832600 5 Br fxxx
Vector 166 Occ=0.000000D+00 E= 2.459757D+00
MO Center= -1.0D+00, -8.3D-05, -6.2D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.994161 2 Cl dyz 96 -0.891173 3 Cl dyz
65 -0.827413 2 Cl dyz 102 0.741684 3 Cl dyz
132 0.544228 4 Cl dyy 134 -0.544292 4 Cl dzz
50 0.478147 2 Cl pz 86 0.466256 3 Cl py
138 -0.453025 4 Cl dyy 140 0.452922 4 Cl dzz
Vector 167 Occ=0.000000D+00 E= 2.508193D+00
MO Center= -8.2D-01, -5.8D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.125657 5 Br pz 72 1.652215 3 Cl s
109 -1.429547 4 Cl s 202 -1.363645 5 Br fxxz
153 1.209501 5 Br pz 98 -1.085973 3 Cl dxx
135 0.939626 4 Cl dxx 204 -0.901868 5 Br fxyz
197 -0.790790 5 Br fyyz 199 -0.790793 5 Br fzzz
Vector 168 Occ=0.000000D+00 E= 2.508196D+00
MO Center= -8.2D-01, 5.8D-01, 2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.125368 5 Br py 35 -1.779232 2 Cl s
201 -1.363510 5 Br fxxy 152 1.209333 5 Br py
61 1.169476 2 Cl dxx 109 1.082486 4 Cl s
196 -0.790709 5 Br fyyy 198 -0.790705 5 Br fyzz
135 -0.711486 4 Cl dxx 72 0.696873 3 Cl s
Vector 169 Occ=0.000000D+00 E= 2.528694D+00
MO Center= -9.7D-02, 2.1D-05, 4.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 28.060246 5 Br s 154 11.273801 5 Br px
145 -8.123715 5 Br s 181 -7.817937 5 Br dyy
183 -7.817933 5 Br dzz 10 -7.467660 1 C s
151 6.462096 5 Br px 200 -5.766488 5 Br fxxx
14 5.619667 1 C s 178 -5.551313 5 Br dxx
Vector 170 Occ=0.000000D+00 E= 2.566515D+00
MO Center= -8.1D-01, -2.9D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.942646 3 Cl s 156 -3.936845 5 Br pz
109 -3.154686 4 Cl s 202 2.527713 5 Br fxxz
153 -2.246136 5 Br pz 101 -1.517919 3 Cl dyy
197 1.283153 5 Br fyyz 199 1.283148 5 Br fzzz
159 1.268615 5 Br pz 138 1.158635 4 Cl dyy
Vector 171 Occ=0.000000D+00 E= 2.566521D+00
MO Center= -8.1D-01, 2.9D-01, 2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.096926 2 Cl s 155 3.937060 5 Br py
109 -2.730666 4 Cl s 201 -2.527965 5 Br fxxy
152 2.246258 5 Br py 66 -1.572623 2 Cl dzz
72 -1.366376 3 Cl s 196 -1.283246 5 Br fyyy
198 -1.283231 5 Br fyzz 158 -1.268684 5 Br py
Vector 172 Occ=0.000000D+00 E= 2.652251D+00
MO Center= -6.3D-01, 5.8D-02, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.785978 3 Cl s 13 4.365591 1 C pz
109 -2.693566 4 Cl s 35 -2.092184 2 Cl s
202 -1.531145 5 Br fxxz 156 1.289018 5 Br pz
12 1.052525 1 C py 84 1.056979 3 Cl pz
9 -1.020755 1 C pz 71 -0.936688 3 Cl s
Vector 173 Occ=0.000000D+00 E= 2.652272D+00
MO Center= -6.3D-01, -5.8D-02, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.365724 1 C py 35 -4.319039 2 Cl s
109 3.971919 4 Cl s 201 -1.530698 5 Br fxxy
155 1.288230 5 Br py 13 -1.052583 1 C pz
8 -1.020607 1 C py 46 0.937221 2 Cl py
102 -0.929419 3 Cl dyz 121 -0.905322 4 Cl pz
Vector 174 Occ=0.000000D+00 E= 2.655888D+00
MO Center= 5.8D-03, 2.3D-04, 6.3D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 19.516653 5 Br s 154 16.052835 5 Br px
14 14.190092 1 C s 151 9.200393 5 Br px
145 -6.567690 5 Br s 200 -6.249733 5 Br fxxx
181 -6.194909 5 Br dyy 183 -6.194970 5 Br dzz
157 -5.465198 5 Br px 178 -5.352181 5 Br dxx
Vector 175 Occ=0.000000D+00 E= 2.860961D+00
MO Center= -7.7D-01, 6.2D-05, 9.6D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 5.066842 5 Br px 10 4.883284 1 C s
151 2.903320 5 Br px 14 2.209194 1 C s
160 2.148612 5 Br px 203 -1.858947 5 Br fxyy
205 -1.858889 5 Br fxzz 35 -1.781417 2 Cl s
72 -1.780511 3 Cl s 109 -1.781105 4 Cl s
Vector 176 Occ=0.000000D+00 E= 3.156522D+00
MO Center= -5.6D-01, -1.9D-02, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.944048 1 C pz 84 2.282732 3 Cl pz
72 1.965097 3 Cl s 26 -1.688389 1 C dxz
9 1.635581 1 C pz 46 1.381795 2 Cl py
28 -1.188606 1 C dyz 12 1.173620 1 C py
103 1.127224 3 Cl dzz 35 -1.102149 2 Cl s
Vector 177 Occ=0.000000D+00 E= 3.156527D+00
MO Center= -5.6D-01, 1.9D-02, 1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.944042 1 C py 28 1.948899 1 C dyz
46 1.888051 2 Cl py 109 1.770987 4 Cl s
121 -1.713815 4 Cl pz 25 -1.688520 1 C dxy
8 1.635747 1 C py 35 -1.632478 2 Cl s
120 1.312949 4 Cl py 13 -1.173685 1 C pz
Vector 178 Occ=0.000000D+00 E= 3.285304D+00
MO Center= -3.3D-01, 1.8D-05, 3.7D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 7.500341 5 Br px 151 4.162625 5 Br px
11 3.498921 1 C px 146 -2.792231 5 Br s
178 -2.764826 5 Br dxx 193 -2.618485 5 Br fxyy
195 -2.618472 5 Br fxzz 7 2.517091 1 C px
24 2.493759 1 C dxx 14 2.063626 1 C s
Vector 179 Occ=0.000000D+00 E= 3.442908D+00
MO Center= -4.1D-01, 1.3D-04, 1.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.717613 1 C dyz 25 1.545066 1 C dxy
19 -1.354748 1 C dxy 22 -1.319779 1 C dyz
179 0.914568 5 Br dxy 201 -0.890468 5 Br fxxy
12 0.847568 1 C py 26 -0.764904 1 C dxz
20 0.670731 1 C dxz 119 0.509448 4 Cl px
Vector 180 Occ=0.000000D+00 E= 3.442910D+00
MO Center= -4.1D-01, -1.0D-04, -1.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.545898 1 C dxz 20 -1.355687 1 C dxz
180 0.914792 5 Br dxz 202 -0.890400 5 Br fxxz
28 -0.866654 1 C dyz 27 0.858568 1 C dyy
29 -0.858590 1 C dzz 13 0.847565 1 C pz
25 0.764953 1 C dxy 19 -0.670802 1 C dxy
Vector 181 Occ=0.000000D+00 E= 3.456587D+00
MO Center= -4.8D-01, 5.2D-02, 5.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.450899 5 Br py 19 1.380420 1 C dxy
51 1.367551 2 Cl s 25 -1.225678 1 C dxy
125 -1.026078 4 Cl s 22 -0.953528 1 C dyz
16 -0.885067 1 C py 34 -0.873988 2 Cl s
152 0.793549 5 Br py 35 -0.787178 2 Cl s
Vector 182 Occ=0.000000D+00 E= 3.456594D+00
MO Center= -4.8D-01, -5.2D-02, -5.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.450788 5 Br pz 20 1.379519 1 C dxz
88 -1.381874 3 Cl s 26 -1.224728 1 C dxz
22 1.108819 1 C dyz 125 0.986645 4 Cl s
17 -0.885323 1 C pz 71 0.882847 3 Cl s
28 -0.810083 1 C dyz 72 0.795171 3 Cl s
Vector 183 Occ=0.000000D+00 E= 3.489690D+00
MO Center= -3.4D-01, 1.1D-05, 1.6D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.976503 5 Br s 154 4.948098 5 Br px
10 -4.290461 1 C s 151 2.823076 5 Br px
11 -2.474295 1 C px 200 -2.385275 5 Br fxxx
203 -2.018910 5 Br fxyy 205 -2.018808 5 Br fxzz
14 1.940343 1 C s 193 -1.918893 5 Br fxyy
Vector 184 Occ=0.000000D+00 E= 4.289369D+00
MO Center= 3.4D-01, 2.3D-05, 2.2D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 12.113670 5 Br px 151 6.511988 5 Br px
145 -5.061815 5 Br s 143 4.673185 5 Br s
190 -4.275039 5 Br fxxx 193 -4.172771 5 Br fxyy
195 -4.172767 5 Br fxzz 35 4.058359 2 Cl s
72 4.058176 3 Cl s 109 4.058246 4 Cl s
Vector 185 Occ=0.000000D+00 E= 4.387396D+00
MO Center= 1.0D+00, -1.1D-01, 1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -26.501066 5 Br pz 155 25.164109 5 Br py
153 -14.208453 5 Br pz 152 13.491647 5 Br py
192 9.454630 5 Br fxxz 197 9.491948 5 Br fyyz
199 9.491949 5 Br fzzz 191 -8.977659 5 Br fxxy
196 -9.013092 5 Br fyyy 198 -9.013089 5 Br fyzz
Vector 186 Occ=0.000000D+00 E= 4.387414D+00
MO Center= 1.0D+00, 1.1D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.499870 5 Br py 156 25.160892 5 Br pz
152 14.207812 5 Br py 153 13.489926 5 Br pz
191 -9.454196 5 Br fxxy 196 -9.491522 5 Br fyyy
198 -9.491526 5 Br fyzz 192 -8.976484 5 Br fxxz
197 -9.011938 5 Br fyyz 199 -9.011932 5 Br fzzz
Vector 187 Occ=0.000000D+00 E= 4.444654D+00
MO Center= -9.2D-02, -7.8D-05, -3.0D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 9.823095 5 Br px 35 -5.817415 2 Cl s
72 -5.819451 3 Cl s 109 -5.817350 4 Cl s
151 5.235754 5 Br px 146 -4.826782 5 Br s
10 4.774569 1 C s 147 -4.764102 5 Br s
190 -3.653290 5 Br fxxx 143 3.561667 5 Br s
Vector 188 Occ=0.000000D+00 E= 4.452715D+00
MO Center= -4.8D-01, -6.6D-01, -5.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 17.951216 5 Br pz 153 9.622398 5 Br pz
109 7.476188 4 Cl s 72 -6.948236 3 Cl s
192 -6.466594 5 Br fxxz 197 -6.427712 5 Br fyyz
199 -6.427720 5 Br fzzz 155 -5.111320 5 Br py
202 -4.605835 5 Br fxxz 207 -4.582006 5 Br fyyz
Vector 189 Occ=0.000000D+00 E= 4.452726D+00
MO Center= -4.8D-01, 6.6D-01, 5.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.950253 5 Br py 152 9.621882 5 Br py
35 8.328594 2 Cl s 191 -6.466238 5 Br fxxy
196 -6.427373 5 Br fyyy 198 -6.427378 5 Br fyzz
156 5.118138 5 Br pz 34 4.895671 2 Cl s
72 -4.617988 3 Cl s 201 -4.605584 5 Br fxxy
Vector 190 Occ=0.000000D+00 E= 4.688716D+00
MO Center= 1.7D+00, 1.5D-05, 1.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 47.836963 5 Br px 151 25.872065 5 Br px
14 21.933870 1 C s 190 -16.552822 5 Br fxxx
193 -16.631534 5 Br fxyy 195 -16.631534 5 Br fxzz
146 14.089649 5 Br s 200 -13.661230 5 Br fxxx
203 -13.713784 5 Br fxyy 205 -13.713787 5 Br fxzz
Vector 191 Occ=0.000000D+00 E= 8.550265D+00
MO Center= -4.2D-01, 1.5D-05, 3.0D-05, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.858894 1 C s 6 5.539157 1 C s
14 -5.068907 1 C s 18 -3.196340 1 C dxx
21 -3.198598 1 C dyy 23 -3.198595 1 C dzz
27 -3.174830 1 C dyy 29 -3.174822 1 C dzz
24 -3.139364 1 C dxx 2 -1.805818 1 C s
Vector 192 Occ=0.000000D+00 E= 9.500720D+00
MO Center= 1.5D+00, 1.6D-05, 1.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 47.517296 5 Br s 146 37.935612 5 Br s
143 37.065255 5 Br s 145 -20.273825 5 Br s
178 -18.549647 5 Br dxx 181 -17.679189 5 Br dyy
183 -17.679188 5 Br dzz 175 -13.336809 5 Br dyy
177 -13.336810 5 Br dzz 172 -13.097882 5 Br dxx
Vector 193 Occ=0.000000D+00 E= 1.409496D+01
MO Center= -1.0D+00, 1.5D-04, 2.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.044100 2 Cl s 72 3.043301 3 Cl s
109 3.043834 4 Cl s 34 2.791718 2 Cl s
71 2.791025 3 Cl s 108 2.791481 4 Cl s
32 -1.812154 2 Cl s 69 -1.811697 3 Cl s
106 -1.811997 4 Cl s 10 -1.592440 1 C s
Vector 194 Occ=0.000000D+00 E= 1.413387D+01
MO Center= -1.0D+00, -2.4D-02, 8.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.861866 4 Cl s 108 3.771064 4 Cl s
35 -3.170992 2 Cl s 34 -3.096416 2 Cl s
106 -2.404820 4 Cl s 129 -2.013479 4 Cl dxx
132 -2.016098 4 Cl dyy 134 -2.016054 4 Cl dzz
32 1.974595 2 Cl s 55 1.653267 2 Cl dxx
Vector 195 Occ=0.000000D+00 E= 1.413388D+01
MO Center= -1.0D+00, 2.4D-02, -8.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.060651 3 Cl s 71 3.965239 3 Cl s
35 -2.628142 2 Cl s 34 -2.566349 2 Cl s
69 -2.528643 3 Cl s 92 -2.117148 3 Cl dxx
95 -2.116856 3 Cl dyy 97 -2.122900 3 Cl dzz
98 -1.652373 3 Cl dxx 101 -1.646663 3 Cl dyy
Vector 196 Occ=0.000000D+00 E= 2.565173D+01
MO Center= -1.0D+00, -1.8D-04, -1.8D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.943620 2 Cl pz 38 1.925552 2 Cl pz
77 1.895487 3 Cl py 74 1.877865 3 Cl py
114 -1.471460 4 Cl py 111 -1.457780 4 Cl py
44 -1.370811 2 Cl pz 80 -1.336863 3 Cl py
115 -1.338947 4 Cl pz 112 -1.326500 4 Cl pz
Vector 197 Occ=0.000000D+00 E= 2.568961D+01
MO Center= -1.0D+00, -2.3D-02, -3.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.863665 2 Cl pz 38 1.847031 2 Cl pz
115 1.600261 4 Cl pz 76 -1.590290 3 Cl px
112 1.585982 4 Cl pz 73 -1.576079 3 Cl px
44 -1.318284 2 Cl pz 78 1.272302 3 Cl pz
75 1.260956 3 Cl pz 118 -1.132118 4 Cl pz
Vector 198 Occ=0.000000D+00 E= 2.568961D+01
MO Center= -1.0D+00, 2.3D-02, 3.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.884966 3 Cl py 74 1.868141 3 Cl py
114 1.557295 4 Cl py 111 1.543400 4 Cl py
39 1.498348 2 Cl px 36 1.484959 2 Cl px
80 -1.333338 3 Cl py 40 1.293988 2 Cl py
37 1.282448 2 Cl py 113 -1.256057 4 Cl px
Vector 199 Occ=0.000000D+00 E= 2.581062D+01
MO Center= -1.0D+00, -8.6D-05, -1.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.947688 2 Cl px 76 1.948067 3 Cl px
113 1.947765 4 Cl px 36 1.932518 2 Cl px
73 1.932893 3 Cl px 110 1.932594 4 Cl px
154 -1.775484 5 Br px 42 -1.390145 2 Cl px
79 -1.390416 3 Cl px 116 -1.390200 4 Cl px
Vector 200 Occ=0.000000D+00 E= 2.587594D+01
MO Center= -1.0D+00, 3.5D-02, 4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.915126 2 Cl px 36 1.901638 2 Cl px
77 -1.790017 3 Cl py 74 -1.777406 3 Cl py
113 -1.543955 4 Cl px 110 -1.533081 4 Cl px
42 -1.378757 2 Cl px 80 1.288173 3 Cl py
116 1.111540 4 Cl px 115 -1.062941 4 Cl pz
Vector 201 Occ=0.000000D+00 E= 2.587594D+01
MO Center= -1.0D+00, -3.5D-02, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.996887 3 Cl px 73 1.982823 3 Cl px
41 1.754177 2 Cl pz 38 1.741820 2 Cl pz
79 -1.437619 3 Cl px 113 -1.320011 4 Cl px
110 -1.310714 4 Cl px 44 -1.262414 2 Cl pz
114 1.256447 4 Cl py 111 1.247544 4 Cl py
Vector 202 Occ=0.000000D+00 E= 2.704631D+01
MO Center= -9.9D-01, -2.6D-01, -6.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.464571 3 Cl pz 78 2.454951 3 Cl pz
81 -1.948730 3 Cl pz 13 1.771571 1 C pz
84 1.540234 3 Cl pz 111 -1.362945 4 Cl py
114 -1.358015 4 Cl py 37 1.332894 2 Cl py
40 1.327809 2 Cl py 73 1.169064 3 Cl px
Vector 203 Occ=0.000000D+00 E= 2.704635D+01
MO Center= -9.9D-01, 2.6D-01, 6.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.160772 2 Cl py 40 2.152280 2 Cl py
112 -1.882985 4 Cl pz 115 -1.875856 4 Cl pz
12 1.771667 1 C py 43 -1.709552 2 Cl py
118 1.484932 4 Cl pz 46 1.357491 2 Cl py
111 1.209957 4 Cl py 114 1.204997 4 Cl py
Vector 204 Occ=0.000000D+00 E= 2.721034D+01
MO Center= -1.0D+00, 5.1D-04, 6.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.914954 1 C s 37 -1.982906 2 Cl py
40 -1.973388 2 Cl py 75 1.931708 3 Cl pz
78 1.922437 3 Cl pz 10 -1.597773 1 C s
51 -1.602015 2 Cl s 88 -1.601580 3 Cl s
125 -1.601859 4 Cl s 43 1.565095 2 Cl py
Vector 205 Occ=0.000000D+00 E= 3.434232D+01
MO Center= -4.2D-01, 1.6D-05, 3.2D-05, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.678635 1 C s 14 -5.948307 1 C s
2 -4.500020 1 C s 6 4.025128 1 C s
27 -3.836171 1 C dyy 29 -3.836172 1 C dzz
24 -3.794201 1 C dxx 18 -2.775238 1 C dxx
21 -2.780847 1 C dyy 23 -2.780843 1 C dzz
Vector 206 Occ=0.000000D+00 E= 7.766328D+01
MO Center= 1.5D+00, 1.6D-05, 1.3D-05, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 26.769261 5 Br s 166 -15.986253 5 Br dxx
169 -15.983441 5 Br dyy 171 -15.983441 5 Br dzz
142 15.369621 5 Br s 145 13.238541 5 Br s
144 5.467425 5 Br s 172 -4.090346 5 Br dxx
175 -4.110718 5 Br dyy 177 -4.110718 5 Br dzz
Vector 207 Occ=0.000000D+00 E= 2.201977D+02
MO Center= -1.0D+00, 1.3D-04, 2.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.142715 2 Cl s 68 1.142445 3 Cl s
105 1.142643 4 Cl s 32 -1.019532 2 Cl s
69 -1.019291 3 Cl s 106 -1.019468 4 Cl s
30 -0.897930 2 Cl s 67 -0.897718 3 Cl s
104 -0.897874 4 Cl s 35 0.692647 2 Cl s
Vector 208 Occ=0.000000D+00 E= 2.202261D+02
MO Center= -1.0D+00, -8.0D-01, 2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.565355 4 Cl s 106 -1.397845 4 Cl s
104 -1.229887 4 Cl s 68 -1.130703 3 Cl s
69 1.009705 3 Cl s 67 0.888384 3 Cl s
109 0.891952 4 Cl s 108 0.869604 4 Cl s
72 -0.644277 3 Cl s 71 -0.628142 3 Cl s
Vector 209 Occ=0.000000D+00 E= 2.202261D+02
MO Center= -1.0D+00, 8.0D-01, -2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.556471 2 Cl s 32 -1.389911 2 Cl s
30 -1.222907 2 Cl s 68 -1.154901 3 Cl s
69 1.031314 3 Cl s 67 0.907397 3 Cl s
35 0.886895 2 Cl s 34 0.864668 2 Cl s
72 -0.658069 3 Cl s 71 -0.641585 3 Cl s
center of mass
--------------
x = 0.11893151 y = 0.00001639 z = 0.00002333
moments of inertia (a.u.)
------------------
1065.092321307462 -0.006160078285 -0.003054994773
-0.006160078285 1601.934350318146 -0.001793336648
-0.003054994773 -0.001793336648 1601.912135023631
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.035018 0.016654 0.016654 0.001710
1 0 1 0 0.000049 -0.000702 -0.000702 0.001454
1 0 0 1 0.000070 -0.001039 -0.001039 0.002148
2 2 0 0 -44.674979 -266.581699 -266.581699 488.488419
2 1 1 0 -0.000097 -0.001462 -0.001462 0.002827
2 1 0 1 -0.000205 -0.000838 -0.000838 0.001471
2 0 2 0 -45.185918 -152.038107 -152.038107 258.890295
2 0 1 1 -0.000061 -0.000467 -0.000467 0.000872
2 0 0 2 -45.186224 -152.043660 -152.043660 258.901095
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 209
number of shells: 75
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Br 1.15 112 13.0 590
Grid pruning is: on
Number of quadrature shells: 425
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791825 0.000030 0.000058 0.000325 0.000009 0.000010
2 Cl -1.910944 3.113232 0.678548 0.000018 0.000072 0.000017
3 Cl -1.910962 -0.969008 -3.035435 0.000011 -0.000027 -0.000087
4 Cl -1.910940 -2.144213 2.356943 0.000014 -0.000053 0.000060
5 Br 2.920316 0.000031 0.000024 -0.000368 -0.000001 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 137.42 |
----------------------------------------
| WALL | 0.04 | 159.90 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -3991.94952977 -1.4D-06 0.00037 0.00013 0.00139 0.00276 791.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.78708 0.00006
2 Stretch 1 3 1.78716 0.00008
3 Stretch 1 4 1.78711 0.00007
4 Stretch 1 5 1.96438 -0.00037
5 Bend 2 1 3 109.58935 0.00004
6 Bend 2 1 4 109.58990 0.00003
7 Bend 2 1 5 109.35292 -0.00004
8 Bend 3 1 4 109.58961 0.00004
9 Bend 3 1 5 109.35186 -0.00004
10 Bend 4 1 5 109.35289 -0.00004
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 209
number of shells: 75
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Br 1.15 112 13.0 590
Grid pruning is: on
Number of quadrature shells: 425
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=pbe formula=Br1C1Cl3 charge=0 mult=1
Time after variat. SCF: 792.3
Time prior to 1st pass: 792.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247166
Stack Space remaining (MW): 62.26 62257980
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3991.9495303231 -4.60D+03 1.51D-05 5.56D-07 818.3
d= 0,ls=0.0,diis 2 -3991.9495303896 -6.66D-08 4.68D-06 3.52D-07 844.1
Total DFT energy = -3991.949530389621
One electron energy = -6760.124448311385
Coulomb energy = 2335.861459270019
Exchange-Corr. energy = -180.328584467094
Nuclear repulsion energy = 612.642043118840
Numeric. integr. density = 92.000003496973
Total iterative time = 51.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.810755D+02
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.000685 5 Br s
Vector 2 Occ=2.000000D+00 E=-1.007296D+02
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.651936 4 Cl s 104 0.410805 4 Cl s
31 -0.045181 2 Cl s 30 -0.028470 2 Cl s
Vector 3 Occ=2.000000D+00 E=-1.007296D+02
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.651876 2 Cl s 30 0.410767 2 Cl s
105 0.044991 4 Cl s 104 0.028350 4 Cl s
Vector 4 Occ=2.000000D+00 E=-1.007296D+02
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 8.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.653364 3 Cl s 67 0.411705 3 Cl s
Vector 5 Occ=2.000000D+00 E=-6.186131D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.969275 5 Br s 143 -0.059939 5 Br s
146 -0.050343 5 Br s 144 -0.030913 5 Br s
166 0.030846 5 Br dxx 169 0.030781 5 Br dyy
171 0.030781 5 Br dzz
Vector 6 Occ=2.000000D+00 E=-5.577732D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.000440 5 Br px
Vector 7 Occ=2.000000D+00 E=-5.577249D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.890715 5 Br pz 149 0.454997 5 Br py
Vector 8 Occ=2.000000D+00 E=-5.577249D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.890715 5 Br py 150 -0.454997 5 Br pz
Vector 9 Occ=2.000000D+00 E=-1.012339D+01
MO Center= -4.2D-01, 1.1D-05, 2.6D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565999 1 C s 2 0.452041 1 C s
10 0.095320 1 C s 14 -0.047510 1 C s
24 -0.028014 1 C dxx 27 -0.028090 1 C dyy
29 -0.028090 1 C dzz
Vector 10 Occ=2.000000D+00 E=-9.222509D+00
MO Center= -1.0D+00, -5.1D-01, 1.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.539588 4 Cl s 106 0.440029 4 Cl s
33 -0.289797 2 Cl s 105 -0.287816 4 Cl s
32 -0.236311 2 Cl s 31 0.154569 2 Cl s
104 -0.107247 4 Cl s 30 0.057596 2 Cl s
Vector 11 Occ=2.000000D+00 E=-9.222509D+00
MO Center= -1.0D+00, 1.0D+00, 5.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.539444 2 Cl s 32 0.439935 2 Cl s
107 0.289540 4 Cl s 31 -0.287753 2 Cl s
106 0.236145 4 Cl s 105 -0.154457 4 Cl s
30 -0.107223 2 Cl s 104 -0.057554 4 Cl s
Vector 12 Occ=2.000000D+00 E=-9.222505D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.612237 3 Cl s 69 0.499288 3 Cl s
68 -0.326576 3 Cl s 67 -0.121689 3 Cl s
Vector 13 Occ=2.000000D+00 E=-8.447307D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.940049 5 Br s 145 0.064142 5 Br s
Vector 14 Occ=2.000000D+00 E=-7.050429D+00
MO Center= -1.0D+00, -6.6D-01, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -0.780859 4 Cl pz 111 0.710399 4 Cl py
37 0.468695 2 Cl py 110 0.377706 4 Cl px
115 -0.210674 4 Cl pz 114 0.191661 4 Cl py
36 -0.171642 2 Cl px 40 0.126451 2 Cl py
38 0.102155 2 Cl pz 113 0.101907 4 Cl px
Vector 15 Occ=2.000000D+00 E=-7.050428D+00
MO Center= -1.0D+00, 1.2D+00, 5.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.030763 2 Cl py 36 -0.377458 2 Cl px
112 0.353840 4 Cl pz 111 -0.321926 4 Cl py
40 0.278096 2 Cl py 38 0.224638 2 Cl pz
110 -0.171149 4 Cl px 39 -0.101837 2 Cl px
115 0.095460 4 Cl pz 114 -0.086858 4 Cl py
Vector 16 Occ=2.000000D+00 E=-7.050425D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.103337 3 Cl pz 73 0.414396 3 Cl px
74 0.352220 3 Cl py 78 0.297675 3 Cl pz
76 0.111804 3 Cl px 77 0.095028 3 Cl py
81 0.049095 3 Cl pz 37 -0.041790 2 Cl py
112 -0.029913 4 Cl pz 111 0.027202 4 Cl py
Vector 17 Occ=2.000000D+00 E=-7.037179D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.144823 4 Cl px 113 0.308754 4 Cl px
112 0.303673 4 Cl pz 111 -0.274865 4 Cl py
36 -0.187139 2 Cl px 115 0.081898 4 Cl pz
114 -0.074129 4 Cl py 37 -0.065461 2 Cl py
39 -0.050472 2 Cl px 116 0.050355 4 Cl px
Vector 18 Occ=2.000000D+00 E=-7.037179D+00
MO Center= -1.0D+00, 1.6D+00, 3.8D-01, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.144812 2 Cl px 37 0.399869 2 Cl py
39 0.308751 2 Cl px 110 0.187102 4 Cl px
40 0.107842 2 Cl py 38 0.088766 2 Cl pz
42 0.050357 2 Cl px 113 0.050459 4 Cl px
112 0.049951 4 Cl pz 111 -0.044576 4 Cl py
Vector 19 Occ=2.000000D+00 E=-7.037175D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.159993 3 Cl px 75 -0.395550 3 Cl pz
76 0.312846 3 Cl px 74 -0.125656 3 Cl py
78 -0.106677 3 Cl pz 79 0.051023 3 Cl px
77 -0.033888 3 Cl py
Vector 20 Occ=2.000000D+00 E=-7.037145D+00
MO Center= -1.0D+00, -9.6D-01, 1.2D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.882114 4 Cl py 112 0.802078 4 Cl pz
38 -0.303085 2 Cl pz 114 0.237900 4 Cl py
115 0.216316 4 Cl pz 41 -0.081740 2 Cl pz
37 0.066026 2 Cl py 117 0.038810 4 Cl py
118 0.035288 4 Cl pz
Vector 21 Occ=2.000000D+00 E=-7.037145D+00
MO Center= -1.0D+00, 1.5D+00, 4.2D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.164815 2 Cl pz 41 0.314144 2 Cl pz
37 -0.254410 2 Cl py 111 0.229710 4 Cl py
112 0.208643 4 Cl pz 40 -0.068613 2 Cl py
114 0.061953 4 Cl py 115 0.056269 4 Cl pz
44 0.051249 2 Cl pz
Vector 22 Occ=2.000000D+00 E=-7.037142D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.173617 3 Cl py 75 -0.374448 3 Cl pz
77 0.316517 3 Cl py 78 -0.100986 3 Cl pz
80 0.051635 3 Cl py
Vector 23 Occ=2.000000D+00 E=-6.325766D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.018867 5 Br px 154 0.087732 5 Br px
14 0.069476 1 C s 193 -0.032282 5 Br fxyy
195 -0.032282 5 Br fxzz 157 0.031223 5 Br px
190 -0.030526 5 Br fxxx 203 -0.026094 5 Br fxyy
205 -0.026094 5 Br fxzz 200 -0.025899 5 Br fxxx
Vector 24 Occ=2.000000D+00 E=-6.311009D+00
MO Center= 1.5D+00, 1.5D-05, 1.1D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.893721 5 Br pz 152 0.463832 5 Br py
156 0.057799 5 Br pz 159 0.032659 5 Br pz
155 0.029997 5 Br py
Vector 25 Occ=2.000000D+00 E=-6.311009D+00
MO Center= 1.5D+00, 1.5D-05, 2.1D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.893721 5 Br py 153 -0.463832 5 Br pz
155 0.057799 5 Br py 158 0.032659 5 Br py
156 -0.029997 5 Br pz
Vector 26 Occ=2.000000D+00 E=-2.527281D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.965730 5 Br dxx 169 -0.482965 5 Br dyy
171 -0.482967 5 Br dzz 172 0.084018 5 Br dxx
175 -0.044355 5 Br dyy 177 -0.044355 5 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.523585D+00
MO Center= 1.5D+00, 1.5D-05, 1.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.485778 5 Br dxz 167 0.769890 5 Br dxy
174 0.130546 5 Br dxz 173 0.067646 5 Br dxy
Vector 28 Occ=2.000000D+00 E=-2.523585D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.485778 5 Br dxy 168 -0.769890 5 Br dxz
173 0.130546 5 Br dxy 174 -0.067646 5 Br dxz
Vector 29 Occ=2.000000D+00 E=-2.512716D+00
MO Center= 1.5D+00, 1.7D-05, 1.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.667122 5 Br dyz 176 0.144353 5 Br dyz
169 -0.076991 5 Br dyy 171 0.076989 5 Br dzz
Vector 30 Occ=2.000000D+00 E=-2.512716D+00
MO Center= 1.5D+00, 1.3D-05, 1.7D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.833561 5 Br dyy 171 -0.833561 5 Br dzz
170 0.153980 5 Br dyz 175 0.072177 5 Br dyy
177 -0.072176 5 Br dzz
Vector 31 Occ=2.000000D+00 E=-8.900439D-01
MO Center= -6.5D-01, 5.4D-05, 9.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.373796 1 C s 34 0.293237 2 Cl s
71 0.293188 3 Cl s 108 0.293227 4 Cl s
33 -0.164544 2 Cl s 70 -0.164514 3 Cl s
107 -0.164536 4 Cl s 144 0.133809 5 Br s
2 -0.112536 1 C s 35 0.110865 2 Cl s
Vector 32 Occ=2.000000D+00 E=-7.853890D-01
MO Center= -9.2D-01, 2.6D-01, 6.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.524090 2 Cl s 108 -0.502303 4 Cl s
33 -0.286982 2 Cl s 107 0.275051 4 Cl s
35 0.187390 2 Cl s 109 -0.179593 4 Cl s
32 -0.157778 2 Cl s 106 0.151219 4 Cl s
8 0.104506 1 C py 31 0.077000 2 Cl s
Vector 33 Occ=2.000000D+00 E=-7.853836D-01
MO Center= -9.2D-01, -2.6D-01, -6.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.592606 3 Cl s 70 -0.324497 3 Cl s
108 -0.315157 4 Cl s 34 -0.277405 2 Cl s
72 0.211865 3 Cl s 69 -0.178405 3 Cl s
107 0.172573 4 Cl s 33 0.151900 2 Cl s
109 -0.112678 4 Cl s 9 -0.104501 1 C pz
Vector 34 Occ=2.000000D+00 E=-7.427242D-01
MO Center= 9.7D-01, 7.4D-06, 5.5D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.556544 5 Br s 146 0.455074 5 Br s
145 0.198448 5 Br s 34 -0.161645 2 Cl s
71 -0.161664 3 Cl s 108 -0.161649 4 Cl s
14 0.117890 1 C s 7 0.094604 1 C px
33 0.087504 2 Cl s 70 0.087513 3 Cl s
Vector 35 Occ=2.000000D+00 E=-5.775869D-01
MO Center= -5.1D-01, 3.5D-05, 6.4D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.474519 1 C s 34 -0.260101 2 Cl s
71 -0.260084 3 Cl s 108 -0.260096 4 Cl s
144 -0.208309 5 Br s 33 0.143250 2 Cl s
35 -0.143610 2 Cl s 70 0.143241 3 Cl s
72 -0.143606 3 Cl s 107 0.143248 4 Cl s
Vector 36 Occ=2.000000D+00 E=-4.588473D-01
MO Center= -8.1D-01, 1.3D-01, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.250645 1 C py 46 -0.224570 2 Cl py
121 0.223178 4 Cl pz 12 0.175077 1 C py
109 0.174886 4 Cl s 35 -0.171853 2 Cl s
4 0.156344 1 C py 37 0.149695 2 Cl py
112 -0.147026 4 Cl pz 108 0.139687 4 Cl s
Vector 37 Occ=2.000000D+00 E=-4.588452D-01
MO Center= -8.1D-01, -1.3D-01, -4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.270721 3 Cl pz 9 0.250644 1 C pz
72 0.200195 3 Cl s 75 0.179914 3 Cl pz
13 0.175087 1 C pz 120 0.171657 4 Cl py
46 -0.164446 2 Cl py 71 0.159903 3 Cl s
5 0.156344 1 C pz 82 -0.139042 3 Cl px
Vector 38 Occ=2.000000D+00 E=-4.462132D-01
MO Center= 2.3D-01, 1.6D-05, 2.8D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.493105 1 C s 7 0.257190 1 C px
157 -0.222327 5 Br px 11 0.197827 1 C px
144 -0.189959 5 Br s 3 0.167168 1 C px
10 0.141475 1 C s 146 -0.131626 5 Br s
46 0.129387 2 Cl py 151 0.127630 5 Br px
Vector 39 Occ=2.000000D+00 E=-3.333822D-01
MO Center= -8.2D-01, 1.1D-01, -6.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.302420 2 Cl pz 119 -0.282593 4 Cl px
83 -0.251916 3 Cl py 38 -0.188927 2 Cl pz
50 0.177337 2 Cl pz 82 0.176744 3 Cl px
110 0.175990 4 Cl px 122 -0.167571 4 Cl px
74 0.157477 3 Cl py 86 -0.148594 3 Cl py
Vector 40 Occ=2.000000D+00 E=-3.333819D-01
MO Center= -8.2D-01, -1.1D-01, 6.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.265211 2 Cl px 120 -0.240559 4 Cl py
82 -0.224242 3 Cl px 121 -0.222976 4 Cl pz
83 -0.190372 3 Cl py 36 -0.165165 2 Cl px
48 0.157263 2 Cl px 111 0.150145 4 Cl py
73 0.139651 3 Cl px 112 0.139336 4 Cl pz
Vector 41 Occ=2.000000D+00 E=-3.106069D-01
MO Center= -4.0D-01, 1.6D-02, 9.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.251342 2 Cl py 120 0.249549 4 Cl py
83 0.244102 3 Cl py 119 -0.166992 4 Cl px
37 -0.157491 2 Cl py 111 -0.155610 4 Cl py
45 0.154651 2 Cl px 158 0.153650 5 Br py
155 0.152879 5 Br py 49 0.150388 2 Cl py
Vector 42 Occ=2.000000D+00 E=-3.106058D-01
MO Center= -4.0D-01, -1.6D-02, -9.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.252564 3 Cl pz 121 0.247113 4 Cl pz
47 0.245289 2 Cl pz 82 -0.185681 3 Cl px
75 -0.158760 3 Cl pz 112 -0.153075 4 Cl pz
159 0.153657 5 Br pz 156 0.152890 5 Br pz
38 -0.151176 2 Cl pz 50 0.150903 2 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.076814D-01
MO Center= -5.3D-01, -7.9D-05, -1.1D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294226 2 Cl px 82 0.294276 3 Cl px
119 0.294240 4 Cl px 14 -0.257445 1 C s
154 0.185830 5 Br px 36 -0.181626 2 Cl px
73 -0.181657 3 Cl px 110 -0.181636 4 Cl px
48 0.178348 2 Cl px 85 0.178379 3 Cl px
Vector 44 Occ=2.000000D+00 E=-2.831206D-01
MO Center= -1.0D+00, -2.6D-05, -8.7D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.349524 2 Cl pz 83 0.340814 3 Cl py
120 -0.264605 4 Cl py 121 -0.240734 4 Cl pz
50 0.230405 2 Cl pz 86 0.224657 3 Cl py
38 -0.211729 2 Cl pz 74 -0.206452 3 Cl py
123 -0.174424 4 Cl py 111 0.160288 4 Cl py
Vector 45 Occ=2.000000D+00 E=-2.702697D-01
MO Center= 6.7D-01, -1.9D-02, 2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.330445 5 Br py 119 0.264027 4 Cl px
158 0.255711 5 Br py 45 -0.209634 2 Cl px
161 0.209513 5 Br py 156 -0.182829 5 Br pz
122 0.171932 4 Cl px 110 -0.161271 4 Cl px
159 -0.141474 5 Br pz 48 -0.136512 2 Cl px
Vector 46 Occ=2.000000D+00 E=-2.702693D-01
MO Center= 6.7D-01, 1.9D-02, -2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.330447 5 Br pz 82 0.273484 3 Cl px
159 0.255706 5 Br pz 162 0.209510 5 Br pz
45 -0.183838 2 Cl px 155 0.182820 5 Br py
85 0.178089 3 Cl px 73 -0.167046 3 Cl px
158 0.141474 5 Br py 79 0.127019 3 Cl px
Vector 47 Occ=0.000000D+00 E=-1.205258D-01
MO Center= 1.0D-01, -2.5D-05, -3.2D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.300436 1 C s 51 -0.661426 2 Cl s
88 -0.661468 3 Cl s 125 -0.661421 4 Cl s
10 0.585437 1 C s 6 0.549152 1 C s
147 -0.448919 5 Br s 160 0.303735 5 Br px
154 0.302059 5 Br px 53 0.210998 2 Cl py
Vector 48 Occ=0.000000D+00 E=-7.225238D-02
MO Center= -1.7D-01, -1.0D-04, -1.4D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.859603 1 C s 51 -1.254759 2 Cl s
88 -1.255249 3 Cl s 125 -1.254901 4 Cl s
15 -1.211590 1 C px 147 0.610627 5 Br s
11 -0.503663 1 C px 53 0.410942 2 Cl py
91 -0.400819 3 Cl pz 7 -0.372932 1 C px
Vector 49 Occ=0.000000D+00 E=-5.729042D-02
MO Center= -7.3D-01, -1.9D-01, -3.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.678262 3 Cl s 17 1.351209 1 C pz
125 -0.956101 4 Cl s 51 -0.723295 2 Cl s
13 0.514803 1 C pz 91 0.505130 3 Cl pz
9 0.373560 1 C pz 87 0.370854 3 Cl pz
127 -0.344508 4 Cl py 16 0.315109 1 C py
Vector 50 Occ=0.000000D+00 E=-5.728297D-02
MO Center= -7.3D-01, 1.9D-01, 3.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.521303 2 Cl s 125 -1.386615 4 Cl s
16 -1.351374 1 C py 12 -0.514811 1 C py
53 -0.453918 2 Cl py 128 0.414784 4 Cl pz
8 -0.373555 1 C py 49 -0.338306 2 Cl py
17 0.315144 1 C pz 124 0.274982 4 Cl pz
Vector 51 Occ=0.000000D+00 E=-5.399002D-03
MO Center= 2.3D-01, 5.0D-05, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.727635 1 C s 147 1.708543 5 Br s
51 -0.790658 2 Cl s 88 -0.790579 3 Cl s
125 -0.790695 4 Cl s 10 -0.666774 1 C s
184 -0.609354 5 Br dxx 53 0.544695 2 Cl py
91 -0.531005 3 Cl pz 15 -0.518985 1 C px
Vector 52 Occ=0.000000D+00 E= 2.363142D-02
MO Center= 6.2D-01, 3.4D-05, 4.1D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.120016 1 C s 163 1.479869 5 Br px
147 -1.114554 5 Br s 10 0.910131 1 C s
52 0.548315 2 Cl px 89 0.548313 3 Cl px
126 0.548314 4 Cl px 51 -0.386471 2 Cl s
88 -0.386377 3 Cl s 125 -0.386418 4 Cl s
Vector 53 Occ=0.000000D+00 E= 2.786313D-02
MO Center= 2.0D-01, 4.2D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.998974 1 C py 164 -0.960640 5 Br py
53 -0.695282 2 Cl py 127 -0.647272 4 Cl py
90 -0.494557 3 Cl py 17 -0.407377 1 C pz
165 0.391705 5 Br pz 128 0.365600 4 Cl pz
155 0.337568 5 Br py 49 0.287805 2 Cl py
Vector 54 Occ=0.000000D+00 E= 2.786343D-02
MO Center= 2.0D-01, -4.2D-02, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.999103 1 C pz 165 -0.960649 5 Br pz
91 -0.730146 3 Cl pz 128 -0.577487 4 Cl pz
54 -0.529534 2 Cl pz 16 0.407304 1 C py
164 -0.391692 5 Br py 53 -0.337947 2 Cl py
156 0.337543 5 Br pz 87 0.323107 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.907193D-02
MO Center= 1.2D-01, -2.6D-02, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.236688 5 Br pz 88 1.185788 3 Cl s
17 1.179132 1 C pz 91 0.859016 3 Cl pz
89 0.637905 3 Cl px 51 -0.625720 2 Cl s
128 0.581302 4 Cl pz 125 -0.560783 4 Cl s
162 0.547408 5 Br pz 54 0.471938 2 Cl pz
Vector 56 Occ=0.000000D+00 E= 5.907240D-02
MO Center= 1.2D-01, 2.6D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -1.236677 5 Br py 16 1.179225 1 C py
125 1.045817 4 Cl s 51 -1.008546 2 Cl s
53 0.802938 2 Cl py 127 0.693530 4 Cl py
126 0.562514 4 Cl px 161 0.547383 5 Br py
52 -0.542378 2 Cl px 155 0.471127 5 Br py
Vector 57 Occ=0.000000D+00 E= 6.642782D-02
MO Center= 5.3D-01, -2.5D-06, 5.3D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.340779 1 C s 147 -4.146520 5 Br s
51 -3.255310 2 Cl s 88 -3.255044 3 Cl s
125 -3.254890 4 Cl s 163 2.029576 5 Br px
10 -1.022267 1 C s 52 -0.977680 2 Cl px
89 -0.977617 3 Cl px 126 -0.977636 4 Cl px
Vector 58 Occ=0.000000D+00 E= 7.093659D-02
MO Center= -3.6D-01, -4.0D-02, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.079689 2 Cl s 125 -1.595175 4 Cl s
16 -1.178423 1 C py 90 -0.633110 3 Cl py
128 -0.495930 4 Cl pz 88 -0.483877 3 Cl s
124 0.469118 4 Cl pz 49 -0.424775 2 Cl py
86 0.385083 3 Cl py 12 -0.339621 1 C py
Vector 59 Occ=0.000000D+00 E= 7.093847D-02
MO Center= -3.5D-01, 4.0D-02, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.122144 3 Cl s 125 -1.480256 4 Cl s
17 1.178908 1 C pz 51 -0.642328 2 Cl s
54 0.638117 2 Cl pz 127 0.528306 4 Cl py
123 -0.466070 4 Cl py 87 0.420260 3 Cl pz
50 -0.389612 2 Cl pz 13 0.339567 1 C pz
Vector 60 Occ=0.000000D+00 E= 9.013175D-02
MO Center= -2.6D-01, 4.4D-05, 7.0D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.377430 1 C s 147 -10.827726 5 Br s
163 3.088890 5 Br px 15 3.019496 1 C px
51 -2.806731 2 Cl s 88 -2.808130 3 Cl s
125 -2.806982 4 Cl s 160 1.786737 5 Br px
53 1.599322 2 Cl py 91 -1.559583 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 1.000301D-01
MO Center= 1.4D-01, -6.7D-02, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -9.169004 2 Cl s 16 9.057768 1 C py
125 5.161529 4 Cl s 88 4.007274 3 Cl s
53 2.498102 2 Cl py 164 -1.803648 5 Br py
128 -1.751896 4 Cl pz 91 1.406395 3 Cl pz
17 1.295349 1 C pz 161 -0.743824 5 Br py
Vector 62 Occ=0.000000D+00 E= 1.000314D-01
MO Center= 1.4D-01, 6.7D-02, 2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.057301 1 C pz 88 8.273537 3 Cl s
125 -7.606768 4 Cl s 91 2.052851 3 Cl pz
127 -1.944651 4 Cl py 165 -1.803638 5 Br pz
16 -1.295744 1 C py 90 1.213305 3 Cl py
54 -1.148913 2 Cl pz 128 1.120050 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.091650D-01
MO Center= -1.0D+00, 6.4D-02, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.579058 1 C py 125 8.305469 4 Cl s
51 -8.113167 2 Cl s 17 -2.930786 1 C pz
126 2.375295 4 Cl px 52 -2.320728 2 Cl px
90 -1.975676 3 Cl py 128 -1.906176 4 Cl pz
54 1.390466 2 Cl pz 53 1.367956 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.091653D-01
MO Center= -1.0D+00, -6.4D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 9.488821 3 Cl s 17 8.579157 1 C pz
51 -4.895421 2 Cl s 125 -4.564409 4 Cl s
16 2.930616 1 C py 89 2.710849 3 Cl px
127 -1.953286 4 Cl py 91 1.833127 3 Cl pz
54 -1.515479 2 Cl pz 52 -1.403220 2 Cl px
Vector 65 Occ=0.000000D+00 E= 1.112817D-01
MO Center= -8.4D-01, -3.2D-05, 1.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.440541 1 C s 15 -12.926759 1 C px
51 -12.389893 2 Cl s 88 -12.376726 3 Cl s
125 -12.390081 4 Cl s 147 8.647188 5 Br s
53 3.900066 2 Cl py 91 -3.800099 3 Cl pz
128 2.950909 4 Cl pz 127 -2.688120 4 Cl py
Vector 66 Occ=0.000000D+00 E= 1.127586D-01
MO Center= -1.0D+00, -7.3D-04, -3.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.768458 2 Cl pz 90 1.726784 3 Cl py
127 -1.338844 4 Cl py 128 -1.220418 4 Cl pz
91 -0.548062 3 Cl pz 53 -0.387842 2 Cl py
50 -0.381288 2 Cl pz 86 -0.371840 3 Cl py
123 0.288737 4 Cl py 124 0.262663 4 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.261137D-01
MO Center= -8.3D-01, 1.2D-04, 1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.917618 1 C s 15 5.613098 1 C px
51 -2.881690 2 Cl s 88 -2.879099 3 Cl s
125 -2.880289 4 Cl s 52 -2.002223 2 Cl px
89 -2.001905 3 Cl px 126 -2.002099 4 Cl px
146 -1.828991 5 Br s 35 0.897551 2 Cl s
Vector 68 Occ=0.000000D+00 E= 1.302866D-01
MO Center= -6.8D-01, 2.0D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.909097 2 Cl s 125 -3.596383 4 Cl s
53 -2.294760 2 Cl py 35 -1.860082 2 Cl s
127 -1.749458 4 Cl py 109 1.711873 4 Cl s
128 1.231693 4 Cl pz 90 -0.842985 3 Cl py
16 0.542269 1 C py 161 -0.533825 5 Br py
Vector 69 Occ=0.000000D+00 E= 1.302878D-01
MO Center= -6.8D-01, -2.1D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.334185 3 Cl s 125 -2.434891 4 Cl s
91 2.415376 3 Cl pz 72 -2.062497 3 Cl s
51 -1.895269 2 Cl s 128 1.508263 4 Cl pz
109 1.159525 4 Cl s 54 0.963513 2 Cl pz
53 0.916671 2 Cl py 35 0.902524 2 Cl s
Vector 70 Occ=0.000000D+00 E= 1.802952D-01
MO Center= 3.0D-01, 5.8D-02, -4.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.456396 2 Cl s 88 -4.014365 3 Cl s
53 -1.538338 2 Cl py 35 -1.488515 2 Cl s
185 1.381165 5 Br dxy 91 -1.355817 3 Cl pz
72 1.340810 3 Cl s 186 1.045589 5 Br dxz
16 -1.029256 1 C py 17 -0.779046 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.802954D-01
MO Center= 3.0D-01, -5.8D-02, 4.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.890691 4 Cl s 88 -2.828498 3 Cl s
51 -2.062850 2 Cl s 109 -1.633536 4 Cl s
186 1.381144 5 Br dxz 128 -1.271539 4 Cl pz
127 1.162682 4 Cl py 185 -1.045582 5 Br dxy
17 -1.029232 1 C pz 72 0.944739 3 Cl s
Vector 72 Occ=0.000000D+00 E= 2.086835D-01
MO Center= 9.3D-01, 5.6D-06, 3.0D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 82.092644 1 C s 51 -23.034697 2 Cl s
88 -23.034127 3 Cl s 125 -23.033963 4 Cl s
147 -14.838060 5 Br s 53 5.597853 2 Cl py
91 -5.457835 3 Cl pz 128 4.237830 4 Cl pz
163 3.906543 5 Br px 127 -3.855444 4 Cl py
Vector 73 Occ=0.000000D+00 E= 2.216191D-01
MO Center= 1.4D+00, -1.2D-01, 1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.771038 4 Cl s 17 -10.215652 1 C pz
16 9.276776 1 C py 51 -7.372889 2 Cl s
88 -7.396206 3 Cl s 128 -2.208379 4 Cl pz
127 2.011100 4 Cl py 126 1.833527 4 Cl px
90 -1.756652 3 Cl py 54 1.654138 2 Cl pz
Vector 74 Occ=0.000000D+00 E= 2.216195D-01
MO Center= 1.4D+00, 1.2D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.798991 2 Cl s 88 -12.783653 3 Cl s
16 -10.215528 1 C py 17 -9.276507 1 C pz
53 -2.696575 2 Cl py 91 -2.703058 3 Cl pz
52 1.588732 2 Cl px 89 -1.586953 3 Cl px
164 1.434388 5 Br py 165 1.302538 5 Br pz
Vector 75 Occ=0.000000D+00 E= 2.406714D-01
MO Center= 1.7D+00, 3.2D-05, 5.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 10.376875 5 Br s 14 -5.004662 1 C s
184 -4.346761 5 Br dxx 10 3.658664 1 C s
187 -2.640893 5 Br dyy 189 -2.640843 5 Br dzz
146 2.318878 5 Br s 178 -1.856470 5 Br dxx
11 1.769402 1 C px 145 -1.713457 5 Br s
Vector 76 Occ=0.000000D+00 E= 2.605230D-01
MO Center= 1.9D-02, 5.1D-05, 6.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.544676 1 C s 51 -16.424834 2 Cl s
88 -16.423278 3 Cl s 125 -16.424110 4 Cl s
147 -6.426527 5 Br s 160 5.302991 5 Br px
53 3.917689 2 Cl py 91 -3.819405 3 Cl pz
146 -3.201063 5 Br s 128 2.965784 4 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.796713D-01
MO Center= 2.3D-01, -9.6D-02, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.979156 2 Cl s 125 -5.763363 4 Cl s
16 -5.182105 1 C py 161 2.798502 5 Br py
53 -1.943327 2 Cl py 35 -1.916834 2 Cl s
155 1.820902 5 Br py 109 1.582651 4 Cl s
128 1.444100 4 Cl pz 206 -1.373670 5 Br fyyy
Vector 78 Occ=0.000000D+00 E= 2.796723D-01
MO Center= 2.3D-01, 9.6D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 7.357361 3 Cl s 17 5.182301 1 C pz
125 -4.731173 4 Cl s 162 -2.798675 5 Br pz
51 -2.624249 2 Cl s 72 -2.020181 3 Cl s
91 2.010594 3 Cl pz 156 -1.821048 5 Br pz
89 1.384688 3 Cl px 207 1.373763 5 Br fyyz
Vector 79 Occ=0.000000D+00 E= 3.147764D-01
MO Center= -1.9D-01, 6.4D-02, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.976384 1 C pz 162 -3.759765 5 Br pz
88 3.168842 3 Cl s 125 -3.165227 4 Cl s
156 -2.375219 5 Br pz 72 1.979540 3 Cl s
109 -1.976803 4 Cl s 54 -1.749387 2 Cl pz
202 1.738218 5 Br fxxz 207 1.730048 5 Br fyyz
Vector 80 Occ=0.000000D+00 E= 3.147770D-01
MO Center= -1.9D-01, -6.3D-02, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.976547 1 C py 161 -3.759834 5 Br py
51 -3.657500 2 Cl s 155 -2.375232 5 Br py
35 -2.284362 2 Cl s 88 1.823804 3 Cl s
125 1.832526 4 Cl s 201 1.738233 5 Br fxxy
206 1.730072 5 Br fyyy 208 1.730073 5 Br fyzz
Vector 81 Occ=0.000000D+00 E= 3.311447D-01
MO Center= 6.4D-01, -7.9D-05, -8.1D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.778760 5 Br s 160 -4.800816 5 Br px
10 -4.274123 1 C s 14 -1.992793 1 C s
184 1.904949 5 Br dxx 146 1.882196 5 Br s
187 -1.888535 5 Br dyy 189 -1.888529 5 Br dzz
11 -1.807375 1 C px 163 -1.505061 5 Br px
Vector 82 Occ=0.000000D+00 E= 3.531564D-01
MO Center= -7.0D-01, 1.9D-05, 1.4D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.180684 1 C s 51 -9.132001 2 Cl s
88 -9.132218 3 Cl s 125 -9.132388 4 Cl s
15 -8.890469 1 C px 11 2.916021 1 C px
53 2.557251 2 Cl py 91 -2.493374 3 Cl pz
160 2.202124 5 Br px 147 2.056568 5 Br s
Vector 83 Occ=0.000000D+00 E= 3.666003D-01
MO Center= -1.0D+00, -6.1D-04, -4.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.779867 1 C s 10 15.313577 1 C s
51 -6.881449 2 Cl s 88 -6.878049 3 Cl s
125 -6.879241 4 Cl s 160 4.279814 5 Br px
6 -4.208712 1 C s 146 -4.021865 5 Br s
35 -2.917635 2 Cl s 72 -2.918945 3 Cl s
Vector 84 Occ=0.000000D+00 E= 3.673337D-01
MO Center= -8.3D-01, 8.5D-02, 2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.765542 1 C py 51 -4.070350 2 Cl s
125 4.015668 4 Cl s 35 1.775293 2 Cl s
109 -1.748425 4 Cl s 128 -1.576010 4 Cl pz
53 1.548053 2 Cl py 12 -1.499531 1 C py
49 -1.471338 2 Cl py 17 -1.456517 1 C pz
Vector 85 Occ=0.000000D+00 E= 3.673361D-01
MO Center= -8.3D-01, -8.4D-02, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.766264 1 C pz 88 4.671894 3 Cl s
125 -2.382252 4 Cl s 51 -2.281798 2 Cl s
72 -2.033568 3 Cl s 91 1.843500 3 Cl pz
87 -1.690592 3 Cl pz 13 -1.499801 1 C pz
16 1.456597 1 C py 127 -1.300859 4 Cl py
Vector 86 Occ=0.000000D+00 E= 3.740644D-01
MO Center= -8.2D-01, -1.0D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.465625 4 Cl s 16 2.856089 1 C py
51 -2.600876 2 Cl s 17 -1.755069 1 C pz
109 -1.326533 4 Cl s 12 -1.318528 1 C py
126 1.237805 4 Cl px 35 0.995620 2 Cl s
52 -0.928952 2 Cl px 88 -0.864535 3 Cl s
Vector 87 Occ=0.000000D+00 E= 3.740661D-01
MO Center= -8.2D-01, 1.0D-01, -5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.499774 3 Cl s 17 2.854937 1 C pz
51 -2.501766 2 Cl s 16 1.755233 1 C py
72 -1.340703 3 Cl s 13 -1.318060 1 C pz
89 1.250904 3 Cl px 125 -1.003466 4 Cl s
35 0.956480 2 Cl s 52 -0.893004 2 Cl px
Vector 88 Occ=0.000000D+00 E= 3.869330D-01
MO Center= -1.1D+00, -3.1D-05, -5.5D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.830200 2 Cl pz 90 0.809618 3 Cl py
50 -0.707456 2 Cl pz 86 -0.689597 3 Cl py
63 0.631278 2 Cl dxz 127 -0.628647 4 Cl py
99 0.615589 3 Cl dxy 128 -0.571725 4 Cl pz
123 0.535705 4 Cl py 124 0.487061 4 Cl pz
Vector 89 Occ=0.000000D+00 E= 3.996328D-01
MO Center= -8.0D-01, -3.1D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.863717 1 C py 86 -1.373797 3 Cl py
51 -1.182505 2 Cl s 123 -0.893184 4 Cl py
161 -0.886312 5 Br py 35 -0.865474 2 Cl s
124 -0.847469 4 Cl pz 12 0.765978 1 C py
48 -0.765505 2 Cl px 125 0.735491 4 Cl s
Vector 90 Occ=0.000000D+00 E= 3.996333D-01
MO Center= -8.0D-01, 3.1D-01, 1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.863760 1 C pz 50 -1.509685 2 Cl pz
88 1.107600 3 Cl s 125 -0.941596 4 Cl s
162 -0.886312 5 Br pz 72 0.810631 3 Cl s
13 0.765918 1 C pz 123 -0.732357 4 Cl py
85 0.716098 3 Cl px 109 -0.688746 4 Cl s
Vector 91 Occ=0.000000D+00 E= 4.044898D-01
MO Center= -9.0D-01, -2.0D-04, -1.4D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.995453 2 Cl pz 90 0.970812 3 Cl py
50 -0.884033 2 Cl pz 86 -0.862633 3 Cl py
127 -0.753722 4 Cl py 128 -0.685720 4 Cl pz
123 0.669360 4 Cl py 124 0.609285 4 Cl pz
63 -0.565968 2 Cl dxz 99 -0.551796 3 Cl dxy
Vector 92 Occ=0.000000D+00 E= 4.051802D-01
MO Center= -1.6D+00, -1.8D-05, -1.1D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.825622 1 C s 15 -2.995129 1 C px
35 -2.036119 2 Cl s 72 -2.035438 3 Cl s
109 -2.035776 4 Cl s 10 -1.785077 1 C s
51 -1.498665 2 Cl s 88 -1.498892 3 Cl s
125 -1.498999 4 Cl s 147 1.433179 5 Br s
Vector 93 Occ=0.000000D+00 E= 4.262383D-01
MO Center= -1.1D+00, -5.6D-02, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.541865 3 Cl s 125 -2.358011 4 Cl s
51 -2.185174 2 Cl s 72 -1.614053 3 Cl s
87 1.327369 3 Cl pz 13 1.245829 1 C pz
85 1.232813 3 Cl px 162 1.167617 5 Br pz
91 1.020773 3 Cl pz 17 0.901686 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.262398D-01
MO Center= -1.1D+00, 5.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.984831 2 Cl s 125 -3.884087 4 Cl s
35 -1.415676 2 Cl s 109 1.380162 4 Cl s
12 -1.245772 1 C py 49 -1.231011 2 Cl py
161 -1.167518 5 Br py 48 1.081241 2 Cl px
122 -1.054143 4 Cl px 123 -0.947360 4 Cl py
Vector 95 Occ=0.000000D+00 E= 4.483536D-01
MO Center= -6.4D-01, -7.5D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.955810 4 Cl px 86 0.910287 3 Cl py
50 -0.866536 2 Cl pz 126 -0.627024 4 Cl px
48 -0.526907 2 Cl px 201 0.499197 5 Br fxxy
202 -0.487298 5 Br fxxz 185 -0.478537 5 Br dxy
186 0.467130 5 Br dxz 109 0.452984 4 Cl s
Vector 96 Occ=0.000000D+00 E= 4.483553D-01
MO Center= -6.4D-01, 7.5D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.856098 3 Cl px 48 0.799352 2 Cl px
123 -0.757979 4 Cl py 124 -0.657778 4 Cl pz
89 0.561665 3 Cl px 52 -0.524436 2 Cl px
202 -0.499179 5 Br fxxz 201 -0.487315 5 Br fxxy
186 0.478556 5 Br dxz 87 0.475760 3 Cl pz
Vector 97 Occ=0.000000D+00 E= 4.653111D-01
MO Center= 1.8D-01, 2.3D-05, -5.1D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.171320 1 C s 147 -15.410855 5 Br s
51 -6.375517 2 Cl s 88 -6.375677 3 Cl s
125 -6.375875 4 Cl s 160 5.630460 5 Br px
35 -5.078370 2 Cl s 72 -5.078306 3 Cl s
109 -5.077985 4 Cl s 15 3.169781 1 C px
Vector 98 Occ=0.000000D+00 E= 4.869883D-01
MO Center= 6.3D-02, 5.0D-02, 5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.314855 4 Cl s 51 -5.564031 2 Cl s
109 -5.489873 4 Cl s 35 4.836549 2 Cl s
16 3.933979 1 C py 108 2.148375 4 Cl s
34 -1.892714 2 Cl s 17 -1.747840 1 C pz
161 -1.452696 5 Br py 140 1.390599 4 Cl dzz
Vector 99 Occ=0.000000D+00 E= 4.869903D-01
MO Center= 6.3D-02, -5.0D-02, -5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 6.857863 3 Cl s 72 -5.961989 3 Cl s
51 -4.079659 2 Cl s 17 3.933704 1 C pz
35 3.546546 2 Cl s 125 -2.778664 4 Cl s
109 2.415515 4 Cl s 71 2.333121 3 Cl s
16 1.747747 1 C py 103 1.572800 3 Cl dzz
Vector 100 Occ=0.000000D+00 E= 5.653366D-01
MO Center= -8.2D-01, -3.9D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.726873 3 Cl s 109 -4.371104 4 Cl s
88 -2.378067 3 Cl s 125 2.198376 4 Cl s
186 1.809147 5 Br dxz 71 -1.685835 3 Cl s
162 -1.660476 5 Br pz 108 1.558961 4 Cl s
91 -1.267039 3 Cl pz 13 1.228808 1 C pz
Vector 101 Occ=0.000000D+00 E= 5.653398D-01
MO Center= -8.2D-01, 3.9D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.252699 2 Cl s 109 -2.934743 4 Cl s
51 -2.641136 2 Cl s 72 -2.318691 3 Cl s
34 -1.873364 2 Cl s 185 -1.809097 5 Br dxy
161 1.660460 5 Br py 125 1.477316 4 Cl s
53 1.354123 2 Cl py 61 -1.241117 2 Cl dxx
Vector 102 Occ=0.000000D+00 E= 5.766549D-01
MO Center= 1.1D+00, -2.2D-02, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 7.144802 3 Cl s 17 6.830516 1 C pz
51 -3.892906 2 Cl s 125 -3.251196 4 Cl s
16 2.577244 1 C py 186 2.267819 5 Br dxz
13 1.839067 1 C pz 72 1.437450 3 Cl s
180 -1.230069 5 Br dxz 91 1.218613 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 5.766556D-01
MO Center= 1.1D+00, 2.2D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.830770 1 C py 125 6.373026 4 Cl s
51 -6.002381 2 Cl s 17 -2.577397 1 C pz
185 2.267820 5 Br dxy 12 1.839134 1 C py
109 1.282364 4 Cl s 179 -1.230049 5 Br dxy
188 1.223447 5 Br dyz 35 -1.208028 2 Cl s
Vector 104 Occ=0.000000D+00 E= 5.919594D-01
MO Center= -2.0D-01, 2.5D-05, -1.1D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.493232 1 C s 51 -10.868067 2 Cl s
88 -10.868177 3 Cl s 125 -10.866958 4 Cl s
147 -8.399696 5 Br s 160 6.126200 5 Br px
10 -3.584525 1 C s 146 -3.484785 5 Br s
35 3.151294 2 Cl s 72 3.150507 3 Cl s
Vector 105 Occ=0.000000D+00 E= 5.972029D-01
MO Center= -8.8D-01, -8.0D-07, -2.2D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.280538 2 Cl pz 86 1.248566 3 Cl py
54 -0.980043 2 Cl pz 123 -0.969376 4 Cl py
90 -0.955589 3 Cl py 124 -0.882189 4 Cl pz
127 0.742583 4 Cl py 128 0.674509 4 Cl pz
65 -0.618685 2 Cl dyz 102 0.554520 3 Cl dyz
Vector 106 Occ=0.000000D+00 E= 5.992593D-01
MO Center= 8.2D-01, -1.4D-01, 9.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.271059 4 Cl s 88 -3.710780 3 Cl s
17 -3.264997 1 C pz 51 -2.554472 2 Cl s
16 2.390935 1 C py 188 1.837594 5 Br dyz
182 -1.716711 5 Br dyz 109 -1.501397 4 Cl s
126 1.506222 4 Cl px 72 0.888234 3 Cl s
Vector 107 Occ=0.000000D+00 E= 5.992616D-01
MO Center= 8.2D-01, 1.4D-01, -9.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.764503 2 Cl s 88 -5.093699 3 Cl s
16 -3.264981 1 C py 17 -2.390961 1 C pz
35 -1.379955 2 Cl s 52 1.384637 2 Cl px
72 1.219219 3 Cl s 89 -1.223950 3 Cl px
53 -1.063660 2 Cl py 91 -0.969251 3 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.272690D-01
MO Center= 1.6D+00, 1.7D-05, 3.1D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.635857 1 C s 14 -13.063815 1 C s
51 4.607555 2 Cl s 88 4.606889 3 Cl s
125 4.607420 4 Cl s 6 -3.963035 1 C s
11 3.286025 1 C px 184 -3.238535 5 Br dxx
35 -2.452362 2 Cl s 72 -2.451984 3 Cl s
Vector 109 Occ=0.000000D+00 E= 6.907447D-01
MO Center= -2.1D-01, 4.4D-05, 2.7D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.466275 1 C s 14 12.526629 1 C s
160 10.000446 5 Br px 6 -5.515803 1 C s
184 -4.790874 5 Br dxx 146 -3.629128 5 Br s
147 -3.033662 5 Br s 24 -2.908501 1 C dxx
27 -2.905183 1 C dyy 29 -2.905175 1 C dzz
Vector 110 Occ=0.000000D+00 E= 7.206708D-01
MO Center= 3.4D-01, -4.7D-02, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.727220 4 Cl s 125 -5.531440 4 Cl s
35 -3.718516 2 Cl s 51 3.591439 2 Cl s
16 -3.091015 1 C py 17 2.408535 1 C pz
108 -2.157070 4 Cl s 72 -2.008818 3 Cl s
204 1.978387 5 Br fxyz 88 1.940122 3 Cl s
Vector 111 Occ=0.000000D+00 E= 7.206722D-01
MO Center= 3.4D-01, 4.8D-02, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.453221 3 Cl s 88 -5.266946 3 Cl s
35 -4.466589 2 Cl s 51 4.313784 2 Cl s
17 -3.090938 1 C pz 16 -2.408627 1 C py
71 -2.053853 3 Cl s 91 -1.699070 3 Cl pz
34 1.682212 2 Cl s 53 -1.446815 2 Cl py
Vector 112 Occ=0.000000D+00 E= 7.350943D-01
MO Center= 6.8D-01, -9.1D-06, -8.4D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -11.798655 1 C s 10 11.528915 1 C s
147 3.271646 5 Br s 51 3.025778 2 Cl s
88 3.026020 3 Cl s 125 3.025812 4 Cl s
6 -2.689145 1 C s 11 2.025443 1 C px
35 -1.951810 2 Cl s 72 -1.952341 3 Cl s
Vector 113 Occ=0.000000D+00 E= 7.434018D-01
MO Center= 1.3D+00, 1.2D-05, 1.6D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 2.007723 5 Br fyyz 208 1.506535 5 Br fyzz
209 -0.669231 5 Br fzzz 206 -0.502213 5 Br fyyy
50 -0.396327 2 Cl pz 86 -0.386429 3 Cl py
123 0.300074 4 Cl py 124 0.272909 4 Cl pz
197 -0.220315 5 Br fyyz 54 0.208417 2 Cl pz
Vector 114 Occ=0.000000D+00 E= 8.037306D-01
MO Center= -9.6D-01, -5.8D-04, -5.0D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.832637 1 C s 35 -8.044251 2 Cl s
72 -8.049201 3 Cl s 109 -8.046930 4 Cl s
14 -5.644922 1 C s 6 -4.300671 1 C s
11 -3.710092 1 C px 146 -2.687636 5 Br s
34 2.574313 2 Cl s 51 2.573263 2 Cl s
Vector 115 Occ=0.000000D+00 E= 8.070491D-01
MO Center= 9.3D-02, -1.1D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.084074 3 Cl s 156 3.050710 5 Br pz
202 -2.298509 5 Br fxxz 109 -2.263494 4 Cl s
71 -1.847245 3 Cl s 35 -1.835382 2 Cl s
153 1.576230 5 Br pz 162 1.319595 5 Br pz
87 1.288474 3 Cl pz 207 -1.284862 5 Br fyyz
Vector 116 Occ=0.000000D+00 E= 8.070534D-01
MO Center= 9.2D-02, 1.1D-01, 2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.668633 2 Cl s 109 -3.414029 4 Cl s
155 -3.050682 5 Br py 201 2.298470 5 Br fxxy
34 -1.658243 2 Cl s 152 -1.576216 5 Br py
108 1.544087 4 Cl s 161 -1.319629 5 Br py
206 1.284992 5 Br fyyy 208 1.285383 5 Br fyzz
Vector 117 Occ=0.000000D+00 E= 8.410899D-01
MO Center= 8.6D-01, 3.6D-05, -1.1D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.655440 1 C s 10 11.730985 1 C s
146 7.388756 5 Br s 147 4.301011 5 Br s
178 -4.249627 5 Br dxx 51 -4.189712 2 Cl s
88 -4.189532 3 Cl s 125 -4.189500 4 Cl s
184 -4.046583 5 Br dxx 145 -3.788109 5 Br s
Vector 118 Occ=0.000000D+00 E= 8.964326D-01
MO Center= 7.0D-01, 2.8D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.817720 2 Cl s 109 -3.967538 4 Cl s
155 3.737790 5 Br py 72 -2.850322 3 Cl s
34 -2.458145 2 Cl s 201 -2.326480 5 Br fxxy
12 -2.240317 1 C py 152 1.932352 5 Br py
204 1.642597 5 Br fxyz 206 -1.640973 5 Br fyyy
Vector 119 Occ=0.000000D+00 E= 8.964342D-01
MO Center= 7.0D-01, -2.8D-01, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.226939 3 Cl s 109 -5.581728 4 Cl s
156 -3.737766 5 Br pz 204 2.845655 5 Br fxyz
202 2.326402 5 Br fxxz 13 2.240281 1 C pz
71 -2.245188 3 Cl s 108 2.012528 4 Cl s
153 -1.932336 5 Br pz 207 1.641008 5 Br fyyz
Vector 120 Occ=0.000000D+00 E= 9.524665D-01
MO Center= 9.9D-01, -3.8D-04, 3.4D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.852503 1 C s 146 -13.720764 5 Br s
147 -10.782143 5 Br s 10 9.129214 1 C s
160 5.510039 5 Br px 154 5.043872 5 Br px
145 3.828159 5 Br s 51 -3.468986 2 Cl s
88 -3.468166 3 Cl s 125 -3.466108 4 Cl s
Vector 121 Occ=0.000000D+00 E= 9.580408D-01
MO Center= 1.3D+00, -2.1D-02, 3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 6.593561 5 Br pz 155 6.282961 5 Br py
162 4.016835 5 Br pz 207 -3.929378 5 Br fyyz
209 -3.929377 5 Br fzzz 161 3.827551 5 Br py
206 -3.744230 5 Br fyyy 208 -3.744284 5 Br fyzz
153 3.480872 5 Br pz 152 3.316901 5 Br py
Vector 122 Occ=0.000000D+00 E= 9.580470D-01
MO Center= 1.3D+00, 2.2D-02, -3.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.593581 5 Br py 156 -6.282824 5 Br pz
161 4.016844 5 Br py 206 -3.929277 5 Br fyyy
208 -3.929697 5 Br fyzz 162 -3.827596 5 Br pz
207 3.744458 5 Br fyyz 209 3.744146 5 Br fzzz
125 -3.466607 4 Cl s 152 3.480878 5 Br py
Vector 123 Occ=0.000000D+00 E= 9.977730D-01
MO Center= -1.4D-01, -2.9D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.566731 1 C py 35 -3.427886 2 Cl s
109 2.119424 4 Cl s 201 -2.114661 5 Br fxxy
185 1.988697 5 Br dxy 16 1.364351 1 C py
72 1.308463 3 Cl s 161 -1.246305 5 Br py
124 -0.871898 4 Cl pz 102 -0.854562 3 Cl dyz
Vector 124 Occ=0.000000D+00 E= 9.977785D-01
MO Center= -1.4D-01, 2.9D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.566849 1 C pz 72 3.203002 3 Cl s
109 -2.734467 4 Cl s 202 -2.114816 5 Br fxxz
186 1.988619 5 Br dxz 17 1.364087 1 C pz
162 -1.246081 5 Br pz 65 1.046249 2 Cl dyz
50 -0.868037 2 Cl pz 123 -0.865658 4 Cl py
Vector 125 Occ=0.000000D+00 E= 1.061904D+00
MO Center= 9.3D-01, 1.8D-05, -1.4D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.870282 1 C s 160 12.412035 5 Br px
51 -8.720268 2 Cl s 88 -8.720145 3 Cl s
125 -8.720107 4 Cl s 147 -8.408798 5 Br s
154 7.846335 5 Br px 203 -7.324170 5 Br fxyy
205 -7.324204 5 Br fxzz 184 -5.131561 5 Br dxx
Vector 126 Occ=0.000000D+00 E= 1.116364D+00
MO Center= 4.0D-01, 1.2D-05, 1.2D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.306967 1 C s 154 4.211663 5 Br px
11 3.875858 1 C px 51 -3.570410 2 Cl s
88 -3.570411 3 Cl s 125 -3.570358 4 Cl s
146 -3.329755 5 Br s 15 -2.572088 1 C px
10 -2.526824 1 C s 151 2.198275 5 Br px
Vector 127 Occ=0.000000D+00 E= 1.159310D+00
MO Center= 3.0D-01, 3.3D-03, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -3.928377 5 Br fxxz 13 3.686584 1 C pz
201 -2.425168 5 Br fxxy 156 2.380428 5 Br pz
12 2.276058 1 C py 72 2.037022 3 Cl s
155 1.469534 5 Br py 35 -1.457925 2 Cl s
26 1.375416 1 C dxz 153 1.282323 5 Br pz
Vector 128 Occ=0.000000D+00 E= 1.159311D+00
MO Center= 3.0D-01, -3.3D-03, 1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.928382 5 Br fxxy 12 3.686989 1 C py
202 2.425212 5 Br fxxz 28 2.373337 1 C dyz
155 2.380520 5 Br py 13 -2.276047 1 C pz
109 2.018094 4 Cl s 35 -1.510881 2 Cl s
156 -1.469639 5 Br pz 25 1.375283 1 C dxy
Vector 129 Occ=0.000000D+00 E= 1.217837D+00
MO Center= -2.7D-01, -2.6D-02, -4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.367493 3 Cl s 13 3.338546 1 C pz
26 -3.046887 1 C dxz 109 -2.533337 4 Cl s
88 -2.321149 3 Cl s 17 -2.017167 1 C pz
28 -1.834611 1 C dyz 35 -1.834344 2 Cl s
202 1.839169 5 Br fxxz 87 1.354892 3 Cl pz
Vector 130 Occ=0.000000D+00 E= 1.217843D+00
MO Center= -2.7D-01, 2.6D-02, 4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.984192 2 Cl s 109 -3.580551 4 Cl s
12 -3.338574 1 C py 25 3.047046 1 C dxy
28 -2.133712 1 C dyz 51 -2.117580 2 Cl s
16 2.017106 1 C py 125 1.902799 4 Cl s
201 -1.839312 5 Br fxxy 49 -1.248677 2 Cl py
Vector 131 Occ=0.000000D+00 E= 1.287428D+00
MO Center= 5.2D-01, 2.1D-05, 1.9D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.028718 1 C s 11 7.815910 1 C px
178 -5.965253 5 Br dxx 200 4.602560 5 Br fxxx
160 3.655729 5 Br px 15 -3.579468 1 C px
184 -3.419101 5 Br dxx 146 2.572539 5 Br s
181 -2.410465 5 Br dyy 183 -2.410469 5 Br dzz
Vector 132 Occ=0.000000D+00 E= 1.465682D+00
MO Center= -4.7D-01, -1.9D-06, -2.4D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.430278 1 C s 14 -13.155077 1 C s
146 -9.958308 5 Br s 6 -5.480711 1 C s
27 -5.049658 1 C dyy 29 -5.049583 1 C dzz
24 -4.994330 1 C dxx 178 3.514241 5 Br dxx
51 3.094613 2 Cl s 88 3.094542 3 Cl s
Vector 133 Occ=0.000000D+00 E= 1.682388D+00
MO Center= -9.7D-01, -8.1D-01, -2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.477978 3 Cl s 109 -11.019910 4 Cl s
88 -3.896715 3 Cl s 125 3.741332 4 Cl s
98 -3.660043 3 Cl dxx 103 -3.664768 3 Cl dzz
101 -3.642085 3 Cl dyy 135 3.514035 4 Cl dxx
138 3.531163 4 Cl dyy 140 3.484103 4 Cl dzz
Vector 134 Occ=0.000000D+00 E= 1.682394D+00
MO Center= -9.7D-01, 8.1D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 12.989229 2 Cl s 109 -6.889507 4 Cl s
72 -6.099729 3 Cl s 51 -4.410003 2 Cl s
64 -4.165120 2 Cl dyy 61 -4.141961 2 Cl dxx
66 -4.103756 2 Cl dzz 125 2.339077 4 Cl s
140 2.236693 4 Cl dzz 135 2.196894 4 Cl dxx
Vector 135 Occ=0.000000D+00 E= 1.701282D+00
MO Center= -1.5D-01, -3.4D-05, 2.5D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 39.394261 5 Br s 145 -11.909030 5 Br s
181 -11.266841 5 Br dyy 183 -11.266842 5 Br dzz
178 -10.675592 5 Br dxx 10 9.259549 1 C s
35 -7.111524 2 Cl s 72 -7.109709 3 Cl s
109 -7.112886 4 Cl s 14 -6.418476 1 C s
Vector 136 Occ=0.000000D+00 E= 1.829704D+00
MO Center= 1.0D+00, 1.6D-06, 5.0D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 56.425028 5 Br s 145 -17.412180 5 Br s
178 -16.621511 5 Br dxx 181 -16.125851 5 Br dyy
183 -16.125874 5 Br dzz 147 11.691160 5 Br s
187 -9.198320 5 Br dyy 189 -9.198306 5 Br dzz
184 -8.572249 5 Br dxx 10 -7.256707 1 C s
Vector 137 Occ=0.000000D+00 E= 1.898099D+00
MO Center= 1.3D+00, 3.9D-02, -1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.144448 2 Cl s 51 -2.053496 2 Cl s
193 -1.678275 5 Br fxyy 195 1.678358 5 Br fxzz
72 -1.647929 3 Cl s 88 1.578048 3 Cl s
203 1.239334 5 Br fxyy 205 -1.239308 5 Br fxzz
181 -1.096088 5 Br dyy 183 1.095615 5 Br dzz
Vector 138 Occ=0.000000D+00 E= 1.898100D+00
MO Center= 1.3D+00, -3.9D-02, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.356715 5 Br fxyz 204 -2.478706 5 Br fxyz
109 2.189480 4 Cl s 182 2.191678 5 Br dyz
125 -2.096625 4 Cl s 176 -2.105389 5 Br dyz
72 -1.524729 3 Cl s 88 1.459959 3 Cl s
188 -0.975848 5 Br dyz 17 0.948216 1 C pz
Vector 139 Occ=0.000000D+00 E= 1.921179D+00
MO Center= 1.5D+00, -3.3D-06, 2.7D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.729395 5 Br fyyz 198 2.048245 5 Br fyzz
207 -1.829209 5 Br fyyz 208 -1.372691 5 Br fyzz
199 -0.909923 5 Br fzzz 196 -0.682816 5 Br fyyy
209 0.609613 5 Br fzzz 206 0.457482 5 Br fyyy
57 0.145788 2 Cl dxz 93 0.142140 3 Cl dxy
Vector 140 Occ=0.000000D+00 E= 1.942514D+00
MO Center= 1.4D+00, 1.8D-05, 1.1D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.798933 1 C s 147 -3.091053 5 Br s
198 2.677944 5 Br fyzz 10 2.276374 1 C s
146 -2.151768 5 Br s 197 -2.009624 5 Br fyyz
51 -1.933817 2 Cl s 88 -1.933779 3 Cl s
125 -1.934090 4 Cl s 208 -1.874197 5 Br fyzz
Vector 141 Occ=0.000000D+00 E= 1.956070D+00
MO Center= 1.5D+00, 6.8D-02, -7.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.895165 2 Cl s 88 -3.820116 3 Cl s
16 -2.983290 1 C py 17 -2.623985 1 C pz
155 -1.893512 5 Br py 193 -1.696012 5 Br fxyy
195 1.695999 5 Br fxzz 156 -1.665469 5 Br pz
179 1.287621 5 Br dxy 203 1.259613 5 Br fxyy
Vector 142 Occ=0.000000D+00 E= 1.956072D+00
MO Center= 1.5D+00, -6.8D-02, 7.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.454449 4 Cl s 194 3.392045 5 Br fxyz
17 -2.983291 1 C pz 16 2.624111 1 C py
204 -2.519284 5 Br fxyz 88 -2.291974 3 Cl s
51 -2.162748 2 Cl s 156 -1.893271 5 Br pz
182 -1.778842 5 Br dyz 155 1.665184 5 Br py
Vector 143 Occ=0.000000D+00 E= 1.980076D+00
MO Center= 1.2D+00, 4.3D-03, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -3.294975 5 Br fxxz 192 3.054399 5 Br fxxz
72 1.571812 3 Cl s 13 1.458647 1 C pz
201 -1.169125 5 Br fxxy 191 1.083859 5 Br fxxy
197 -0.949161 5 Br fyyz 199 -0.949104 5 Br fzzz
180 0.848170 5 Br dxz 35 -0.829559 2 Cl s
Vector 144 Occ=0.000000D+00 E= 1.980078D+00
MO Center= 1.2D+00, -4.3D-03, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.294972 5 Br fxxy 191 3.054362 5 Br fxxy
12 1.458724 1 C py 109 1.386584 4 Cl s
35 -1.336354 2 Cl s 202 1.169238 5 Br fxxz
192 -1.083755 5 Br fxxz 194 0.999373 5 Br fxyz
196 -0.949134 5 Br fyyy 198 -0.949125 5 Br fyzz
Vector 145 Occ=0.000000D+00 E= 2.001469D+00
MO Center= 1.2D+00, 1.4D-03, 1.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.756178 5 Br pz 153 2.742466 5 Br pz
180 -2.727936 5 Br dxz 174 2.200509 5 Br dxz
194 1.752537 5 Br fxyz 159 -1.566276 5 Br pz
197 -1.527056 5 Br fyyz 199 -1.527088 5 Br fzzz
186 1.481161 5 Br dxz 202 -1.393675 5 Br fxxz
Vector 146 Occ=0.000000D+00 E= 2.001472D+00
MO Center= 1.2D+00, -1.3D-03, -1.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.756198 5 Br py 152 2.742478 5 Br py
179 -2.727917 5 Br dxy 173 2.200486 5 Br dxy
194 -1.585808 5 Br fxyz 158 -1.566284 5 Br py
196 -1.527097 5 Br fyyy 198 -1.527089 5 Br fyzz
185 1.481161 5 Br dxy 201 -1.393713 5 Br fxxy
Vector 147 Occ=0.000000D+00 E= 2.060901D+00
MO Center= 1.3D+00, 1.4D-05, 1.7D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.465337 5 Br s 178 -5.211312 5 Br dxx
147 4.834333 5 Br s 14 4.419948 1 C s
145 -2.967531 5 Br s 154 2.966207 5 Br px
10 -2.778567 1 C s 51 -2.499796 2 Cl s
88 -2.499740 3 Cl s 125 -2.499787 4 Cl s
Vector 148 Occ=0.000000D+00 E= 2.094885D+00
MO Center= 4.1D-01, 8.0D-06, 2.3D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.385177 5 Br s 10 -7.252337 1 C s
14 -6.327857 1 C s 181 -5.660966 5 Br dyy
183 -5.660958 5 Br dzz 145 -5.582688 5 Br s
147 3.865279 5 Br s 178 -3.868943 5 Br dxx
160 -3.351508 5 Br px 187 -2.798140 5 Br dyy
Vector 149 Occ=0.000000D+00 E= 2.155189D+00
MO Center= -9.8D-01, -5.0D-05, 2.0D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.190010 2 Cl pz 83 -1.160277 3 Cl py
44 1.091733 2 Cl pz 80 1.064457 3 Cl py
120 0.900916 4 Cl py 50 0.877875 2 Cl pz
86 0.855940 3 Cl py 117 -0.826515 4 Cl py
121 0.819706 4 Cl pz 118 -0.752007 4 Cl pz
Vector 150 Occ=0.000000D+00 E= 2.170259D+00
MO Center= -8.9D-01, -2.4D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.186555 5 Br pz 153 2.397399 5 Br pz
202 -1.448323 5 Br fxxz 159 -1.401050 5 Br pz
192 -1.404169 5 Br fxxz 207 -1.373410 5 Br fyyz
209 -1.373430 5 Br fzzz 84 -1.138267 3 Cl pz
197 -1.124113 5 Br fyyz 199 -1.124085 5 Br fzzz
Vector 151 Occ=0.000000D+00 E= 2.170260D+00
MO Center= -8.9D-01, 2.4D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.186664 5 Br py 152 2.397461 5 Br py
201 -1.448353 5 Br fxxy 158 -1.401087 5 Br py
191 -1.404215 5 Br fxxy 206 -1.373469 5 Br fyyy
208 -1.373470 5 Br fyzz 46 -1.163831 2 Cl py
196 -1.124120 5 Br fyyy 198 -1.124118 5 Br fyzz
Vector 152 Occ=0.000000D+00 E= 2.184986D+00
MO Center= -1.4D-01, -1.1D-05, -3.8D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.976498 1 C s 154 11.736978 5 Br px
146 -11.153774 5 Br s 151 6.714582 5 Br px
147 -6.032082 5 Br s 160 5.741384 5 Br px
203 -5.625590 5 Br fxyy 205 -5.625548 5 Br fxzz
190 -4.020578 5 Br fxxx 157 -3.992349 5 Br px
Vector 153 Occ=0.000000D+00 E= 2.217247D+00
MO Center= -8.7D-01, -3.9D-01, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.714475 5 Br py 156 3.309886 5 Br pz
152 2.128167 5 Br py 153 1.896363 5 Br pz
201 -1.411771 5 Br fxxy 202 -1.258025 5 Br fxxz
158 -1.245177 5 Br py 206 -1.172618 5 Br fyyy
208 -1.172614 5 Br fyzz 159 -1.109549 5 Br pz
Vector 154 Occ=0.000000D+00 E= 2.217248D+00
MO Center= -8.7D-01, 3.9D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.713775 5 Br pz 155 -3.310436 5 Br py
153 2.127766 5 Br pz 152 -1.896676 5 Br py
202 -1.411540 5 Br fxxz 201 1.258191 5 Br fxxy
159 -1.244939 5 Br pz 47 1.185758 2 Cl pz
207 -1.172385 5 Br fyyz 209 -1.172373 5 Br fzzz
Vector 155 Occ=0.000000D+00 E= 2.270475D+00
MO Center= 2.3D-01, 6.7D-02, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 12.538512 5 Br pz 155 11.053169 5 Br py
153 7.178655 5 Br pz 152 6.328254 5 Br py
207 -4.423940 5 Br fyyz 209 -4.423796 5 Br fzzz
159 -4.253128 5 Br pz 192 -4.082315 5 Br fxxz
202 -4.058249 5 Br fxxz 206 -3.899739 5 Br fyyy
Vector 156 Occ=0.000000D+00 E= 2.270478D+00
MO Center= 2.3D-01, -6.7D-02, 1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.538753 5 Br py 156 -11.051557 5 Br pz
152 7.178790 5 Br py 153 -6.327327 5 Br pz
206 -4.423917 5 Br fyyy 208 -4.423929 5 Br fyzz
158 -4.253201 5 Br py 191 -4.082407 5 Br fxxy
201 -4.058299 5 Br fxxy 207 3.899226 5 Br fyyz
Vector 157 Occ=0.000000D+00 E= 2.273495D+00
MO Center= -9.9D-01, 2.8D-05, -1.8D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.065478 2 Cl dxz 93 1.038813 3 Cl dxy
130 -0.806547 4 Cl dxy 131 -0.733843 4 Cl dxz
63 -0.711404 2 Cl dxz 99 -0.693588 3 Cl dxy
136 0.538520 4 Cl dxy 137 0.489981 4 Cl dxz
197 -0.430231 5 Br fyyz 207 0.398273 5 Br fyyz
Vector 158 Occ=0.000000D+00 E= 2.291948D+00
MO Center= -8.7D-01, -4.9D-01, 5.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.655316 5 Br pz 155 -4.062842 5 Br py
153 2.667803 5 Br pz 152 -2.328277 5 Br py
125 1.762380 4 Cl s 207 -1.693779 5 Br fyyz
209 -1.693798 5 Br fzzz 159 -1.589064 5 Br pz
192 -1.494302 5 Br fxxz 206 1.478203 5 Br fyyy
Vector 159 Occ=0.000000D+00 E= 2.291950D+00
MO Center= -8.7D-01, 4.9D-01, -5.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.655820 5 Br py 156 4.062644 5 Br pz
152 2.668094 5 Br py 153 2.328165 5 Br pz
206 -1.693947 5 Br fyyy 208 -1.693928 5 Br fyzz
158 -1.589237 5 Br py 51 1.544415 2 Cl s
88 -1.507833 3 Cl s 191 -1.494400 5 Br fxxy
Vector 160 Occ=0.000000D+00 E= 2.316690D+00
MO Center= 1.7D-01, 3.2D-01, -2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.933550 5 Br py 156 10.997616 5 Br pz
152 7.994832 5 Br py 153 6.310244 5 Br pz
158 -4.736311 5 Br py 206 -4.631729 5 Br fyyy
208 -4.631715 5 Br fyzz 201 -4.581901 5 Br fxxy
196 -3.914571 5 Br fyyy 198 -3.914587 5 Br fyzz
Vector 161 Occ=0.000000D+00 E= 2.316693D+00
MO Center= 1.7D-01, -3.2D-01, 2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 13.935531 5 Br pz 155 -10.997772 5 Br py
153 7.995965 5 Br pz 152 -6.310329 5 Br py
159 -4.736983 5 Br pz 207 -4.632433 5 Br fyyz
209 -4.632442 5 Br fzzz 202 -4.582508 5 Br fxxz
197 -3.915116 5 Br fyyz 199 -3.915107 5 Br fzzz
Vector 162 Occ=0.000000D+00 E= 2.335603D+00
MO Center= -8.4D-01, 4.7D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.445249 5 Br pz 57 1.324037 2 Cl dxz
192 -1.081383 5 Br fxxz 63 -1.016169 2 Cl dxz
88 0.920437 3 Cl s 153 0.816302 5 Br pz
84 -0.771663 3 Cl pz 194 0.748714 5 Br fxyz
207 -0.739737 5 Br fyyz 209 -0.739758 5 Br fzzz
Vector 163 Occ=0.000000D+00 E= 2.335605D+00
MO Center= -8.4D-01, -4.7D-01, -3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.444984 5 Br py 93 1.260048 3 Cl dxy
191 -1.081268 5 Br fxxy 99 -0.969764 3 Cl dxy
51 -0.947642 2 Cl s 46 -0.824819 2 Cl py
130 0.813346 4 Cl dxy 152 0.816149 5 Br py
206 -0.739642 5 Br fyyy 208 -0.739656 5 Br fyzz
Vector 164 Occ=0.000000D+00 E= 2.363689D+00
MO Center= -8.2D-01, 2.4D-05, 5.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.754912 1 C s 10 7.395010 1 C s
160 6.263442 5 Br px 154 5.610733 5 Br px
51 -4.326204 2 Cl s 88 -4.325996 3 Cl s
125 -4.326140 4 Cl s 203 -3.379340 5 Br fxyy
205 -3.379377 5 Br fxzz 151 3.241934 5 Br px
Vector 165 Occ=0.000000D+00 E= 2.438928D+00
MO Center= -4.8D-01, 2.9D-05, 4.1D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 13.351443 5 Br px 14 9.959333 1 C s
151 7.685706 5 Br px 146 7.273114 5 Br s
160 6.220674 5 Br px 203 -5.456156 5 Br fxyy
205 -5.456130 5 Br fxzz 157 -4.707656 5 Br px
200 -4.290957 5 Br fxxx 190 -3.833935 5 Br fxxx
Vector 166 Occ=0.000000D+00 E= 2.459793D+00
MO Center= -1.0D+00, -5.9D-05, -2.0D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.994199 2 Cl dyz 96 -0.891185 3 Cl dyz
65 -0.827483 2 Cl dyz 102 0.741739 3 Cl dyz
132 0.544270 4 Cl dyy 134 -0.544296 4 Cl dzz
50 0.478083 2 Cl pz 86 0.466175 3 Cl py
138 -0.453063 4 Cl dyy 140 0.452970 4 Cl dzz
Vector 167 Occ=0.000000D+00 E= 2.508171D+00
MO Center= -8.2D-01, -6.4D-01, -7.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.065552 5 Br pz 109 -1.591962 4 Cl s
72 1.502987 3 Cl s 202 -1.324776 5 Br fxxz
153 1.175372 5 Br pz 135 1.047746 4 Cl dxx
98 -0.989185 3 Cl dxx 204 -0.985302 5 Br fxyz
194 0.843210 5 Br fxyz 197 -0.768231 5 Br fyyz
Vector 168 Occ=0.000000D+00 E= 2.508173D+00
MO Center= -8.2D-01, 6.4D-01, 7.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.065287 5 Br py 35 -1.786871 2 Cl s
201 -1.324645 5 Br fxxy 61 1.176025 2 Cl dxx
152 1.175220 5 Br py 72 0.970513 3 Cl s
109 0.816451 4 Cl s 196 -0.768155 5 Br fyyy
198 -0.768146 5 Br fyzz 55 -0.678211 2 Cl dxx
Vector 169 Occ=0.000000D+00 E= 2.528704D+00
MO Center= -9.6D-02, 2.3D-05, 4.4D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 28.056830 5 Br s 154 11.287723 5 Br px
145 -8.123836 5 Br s 181 -7.818153 5 Br dyy
183 -7.818146 5 Br dzz 10 -7.464524 1 C s
151 6.469847 5 Br px 200 -5.771557 5 Br fxxx
14 5.632920 1 C s 178 -5.550129 5 Br dxx
Vector 170 Occ=0.000000D+00 E= 2.566416D+00
MO Center= -8.1D-01, -2.8D-01, -2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.969827 3 Cl s 156 -3.936630 5 Br pz
109 -3.093537 4 Cl s 202 2.527191 5 Br fxxz
153 -2.246093 5 Br pz 101 -1.523289 3 Cl dyy
197 1.282905 5 Br fyyz 199 1.282902 5 Br fzzz
159 1.268820 5 Br pz 138 1.148944 4 Cl dyy
Vector 171 Occ=0.000000D+00 E= 2.566419D+00
MO Center= -8.1D-01, 2.8D-01, 2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.077510 2 Cl s 155 3.936784 5 Br py
109 -2.797491 4 Cl s 201 -2.527381 5 Br fxxy
152 2.246180 5 Br py 66 -1.569582 2 Cl dzz
72 -1.280151 3 Cl s 196 -1.282976 5 Br fyyy
198 -1.282968 5 Br fyzz 158 -1.268866 5 Br py
Vector 172 Occ=0.000000D+00 E= 2.652206D+00
MO Center= -6.3D-01, 3.4D-02, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.799794 3 Cl s 13 4.246724 1 C pz
35 -2.489545 2 Cl s 109 -2.310198 4 Cl s
202 -1.487225 5 Br fxxz 12 1.457313 1 C py
156 1.250417 5 Br pz 84 1.075948 3 Cl pz
9 -0.992922 1 C pz 71 -0.939708 3 Cl s
Vector 173 Occ=0.000000D+00 E= 2.652219D+00
MO Center= -6.3D-01, -3.5D-02, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.246837 1 C py 109 4.209109 4 Cl s
35 -4.105431 2 Cl s 201 -1.486933 5 Br fxxy
13 -1.457377 1 C pz 155 1.249895 5 Br py
8 -0.992833 1 C py 102 -0.956236 3 Cl dyz
121 -0.915073 4 Cl pz 46 0.877721 2 Cl py
Vector 174 Occ=0.000000D+00 E= 2.655794D+00
MO Center= 3.7D-03, 1.9D-04, -6.0D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 19.479635 5 Br s 154 16.034506 5 Br px
14 14.182538 1 C s 151 9.190057 5 Br px
145 -6.555485 5 Br s 200 -6.241623 5 Br fxxx
181 -6.183867 5 Br dyy 183 -6.183904 5 Br dzz
157 -5.459231 5 Br px 178 -5.343571 5 Br dxx
Vector 175 Occ=0.000000D+00 E= 2.860908D+00
MO Center= -7.7D-01, 3.5D-05, 6.8D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 5.057019 5 Br px 10 4.878397 1 C s
151 2.897867 5 Br px 14 2.191934 1 C s
160 2.142355 5 Br px 203 -1.855832 5 Br fxyy
205 -1.855798 5 Br fxzz 35 -1.781353 2 Cl s
72 -1.780797 3 Cl s 109 -1.781201 4 Cl s
Vector 176 Occ=0.000000D+00 E= 3.156464D+00
MO Center= -5.6D-01, -2.3D-03, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.849484 1 C pz 84 2.274237 3 Cl pz
72 1.949386 3 Cl s 26 -1.634095 1 C dxz
9 1.583163 1 C pz 46 1.517889 2 Cl py
12 1.388406 1 C py 35 -1.220002 2 Cl s
103 1.133020 3 Cl dzz 81 -1.048090 3 Cl pz
Vector 177 Occ=0.000000D+00 E= 3.156472D+00
MO Center= -5.6D-01, 2.3D-03, 1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.849531 1 C py 28 2.031922 1 C dyz
109 1.829919 4 Cl s 46 1.780839 2 Cl py
121 -1.748072 4 Cl pz 25 -1.634179 1 C dxy
8 1.583261 1 C py 35 -1.546452 2 Cl s
13 -1.388483 1 C pz 120 1.382147 4 Cl py
Vector 178 Occ=0.000000D+00 E= 3.284766D+00
MO Center= -3.3D-01, 1.2D-05, 2.6D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 7.497155 5 Br px 151 4.160918 5 Br px
11 3.493116 1 C px 146 -2.799776 5 Br s
178 -2.756916 5 Br dxx 193 -2.618900 5 Br fxyy
195 -2.618899 5 Br fxzz 7 2.514560 1 C px
24 2.488521 1 C dxx 14 2.056159 1 C s
Vector 179 Occ=0.000000D+00 E= 3.442833D+00
MO Center= -4.1D-01, -7.8D-03, -1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.687185 1 C dxz 20 -1.477872 1 C dxz
28 -1.295358 1 C dyz 22 0.998177 1 C dyz
180 0.999490 5 Br dxz 202 -0.975289 5 Br fxxz
13 0.925551 1 C pz 27 0.713890 1 C dyy
29 -0.713930 1 C dzz 21 -0.550052 1 C dyy
Vector 180 Occ=0.000000D+00 E= 3.442834D+00
MO Center= -4.1D-01, 7.8D-03, 1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.686613 1 C dxy 19 -1.477226 1 C dxy
28 1.428312 1 C dyz 22 -1.100831 1 C dyz
179 0.999340 5 Br dxy 201 -0.975326 5 Br fxxy
12 0.925551 1 C py 27 0.647822 1 C dyy
29 -0.647788 1 C dzz 21 -0.499259 1 C dyy
Vector 181 Occ=0.000000D+00 E= 3.456543D+00
MO Center= -4.8D-01, 3.8D-02, 6.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.428192 5 Br py 19 1.367194 1 C dxy
51 1.308909 2 Cl s 25 -1.215706 1 C dxy
125 -1.137017 4 Cl s 22 -1.074553 1 C dyz
16 -0.868520 1 C py 34 -0.835935 2 Cl s
28 0.781078 1 C dyz 152 0.781105 5 Br py
Vector 182 Occ=0.000000D+00 E= 3.456548D+00
MO Center= -4.8D-01, -3.8D-02, -6.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.428097 5 Br pz 88 -1.412106 3 Cl s
20 1.366505 1 C dxz 26 -1.214967 1 C dxz
22 0.979963 1 C dyz 71 0.901695 3 Cl s
17 -0.868712 1 C pz 125 0.854930 4 Cl s
72 0.814475 3 Cl s 153 0.781058 5 Br pz
Vector 183 Occ=0.000000D+00 E= 3.489595D+00
MO Center= -3.4D-01, 9.9D-06, 2.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.979709 5 Br s 154 4.905124 5 Br px
10 -4.283493 1 C s 151 2.799671 5 Br px
11 -2.478273 1 C px 200 -2.376696 5 Br fxxx
203 -2.008671 5 Br fxyy 205 -2.008631 5 Br fxzz
14 1.920552 1 C s 193 -1.902843 5 Br fxyy
Vector 184 Occ=0.000000D+00 E= 4.289567D+00
MO Center= 3.4D-01, 6.1D-06, 1.3D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 12.101589 5 Br px 151 6.505575 5 Br px
145 -5.063058 5 Br s 143 4.673659 5 Br s
190 -4.270654 5 Br fxxx 193 -4.168870 5 Br fxyy
195 -4.168867 5 Br fxzz 35 4.061002 2 Cl s
72 4.061018 3 Cl s 109 4.061014 4 Cl s
Vector 185 Occ=0.000000D+00 E= 4.387429D+00
MO Center= 1.0D+00, -1.1D-01, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -26.223286 5 Br pz 155 25.465344 5 Br py
153 -14.059496 5 Br pz 152 13.653127 5 Br py
192 9.355676 5 Br fxxz 197 9.392518 5 Br fyyz
199 9.392518 5 Br fzzz 191 -9.085270 5 Br fxxy
196 -9.121046 5 Br fyyy 198 -9.121043 5 Br fyzz
Vector 186 Occ=0.000000D+00 E= 4.387448D+00
MO Center= 1.0D+00, 1.1D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.222012 5 Br py 156 25.462571 5 Br pz
152 14.058813 5 Br py 153 13.651645 5 Br pz
191 -9.355213 5 Br fxxy 196 -9.392063 5 Br fyyy
198 -9.392068 5 Br fyzz 192 -9.084258 5 Br fxxz
197 -9.120052 5 Br fyyz 199 -9.120046 5 Br fzzz
Vector 187 Occ=0.000000D+00 E= 4.444487D+00
MO Center= -9.1D-02, -1.5D-04, -4.8D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 9.828618 5 Br px 35 -5.814103 2 Cl s
72 -5.817545 3 Cl s 109 -5.814159 4 Cl s
151 5.238755 5 Br px 146 -4.818034 5 Br s
10 4.771322 1 C s 147 -4.758512 5 Br s
190 -3.654918 5 Br fxxx 143 3.562747 5 Br s
Vector 188 Occ=0.000000D+00 E= 4.452685D+00
MO Center= -4.8D-01, -6.7D-01, 1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 17.607346 5 Br pz 153 9.438032 5 Br pz
109 7.679718 4 Cl s 72 -6.673422 3 Cl s
192 -6.342896 5 Br fxxz 197 -6.304625 5 Br fyyz
199 -6.304635 5 Br fzzz 155 -6.126613 5 Br py
108 4.513871 4 Cl s 202 -4.517765 5 Br fxxz
Vector 189 Occ=0.000000D+00 E= 4.452695D+00
MO Center= -4.8D-01, 6.7D-01, -1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.607218 5 Br py 152 9.437964 5 Br py
35 8.287808 2 Cl s 191 -6.342842 5 Br fxxy
196 -6.304586 5 Br fyyy 198 -6.304596 5 Br fyzz
156 6.132741 5 Br pz 72 -5.010463 3 Cl s
34 4.871274 2 Cl s 201 -4.517732 5 Br fxxy
Vector 190 Occ=0.000000D+00 E= 4.688577D+00
MO Center= 1.7D+00, 1.4D-05, 1.4D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 47.831485 5 Br px 151 25.868940 5 Br px
14 21.924455 1 C s 190 -16.551897 5 Br fxxx
193 -16.630241 5 Br fxyy 195 -16.630241 5 Br fxzz
146 14.084372 5 Br s 200 -13.660184 5 Br fxxx
203 -13.712129 5 Br fxyy 205 -13.712132 5 Br fxzz
Vector 191 Occ=0.000000D+00 E= 8.550272D+00
MO Center= -4.2D-01, 1.1D-05, 2.5D-05, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.857800 1 C s 6 5.539417 1 C s
14 -5.071448 1 C s 18 -3.196401 1 C dxx
21 -3.198583 1 C dyy 23 -3.198581 1 C dzz
27 -3.174659 1 C dyy 29 -3.174654 1 C dzz
24 -3.139476 1 C dxx 2 -1.805824 1 C s
Vector 192 Occ=0.000000D+00 E= 9.500793D+00
MO Center= 1.5D+00, 1.5D-05, 1.7D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 47.517828 5 Br s 146 37.943246 5 Br s
143 37.065666 5 Br s 145 -20.276359 5 Br s
178 -18.553182 5 Br dxx 181 -17.681263 5 Br dyy
183 -17.681263 5 Br dzz 175 -13.337279 5 Br dyy
177 -13.337280 5 Br dzz 172 -13.098010 5 Br dxx
Vector 193 Occ=0.000000D+00 E= 1.409492D+01
MO Center= -1.0D+00, 8.4D-05, 1.3D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.043742 2 Cl s 72 3.043285 3 Cl s
109 3.043621 4 Cl s 34 2.791571 2 Cl s
71 2.791176 3 Cl s 108 2.791459 4 Cl s
32 -1.812060 2 Cl s 69 -1.811800 3 Cl s
106 -1.811986 4 Cl s 10 -1.592762 1 C s
Vector 194 Occ=0.000000D+00 E= 1.413386D+01
MO Center= -1.0D+00, -2.1D-01, 8.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.999882 4 Cl s 108 3.905633 4 Cl s
35 -2.851463 2 Cl s 34 -2.784265 2 Cl s
106 -2.490640 4 Cl s 129 -2.085352 4 Cl dxx
132 -2.087935 4 Cl dyy 134 -2.088147 4 Cl dzz
32 1.775539 2 Cl s 135 -1.627615 4 Cl dxx
Vector 195 Occ=0.000000D+00 E= 1.413387D+01
MO Center= -1.0D+00, 2.1D-01, -8.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.955762 3 Cl s 71 3.862591 3 Cl s
35 -2.972208 2 Cl s 34 -2.902170 2 Cl s
69 -2.463188 3 Cl s 92 -2.062366 3 Cl dxx
95 -2.062151 3 Cl dyy 97 -2.067898 3 Cl dzz
32 1.850727 2 Cl s 98 -1.609667 3 Cl dxx
Vector 196 Occ=0.000000D+00 E= 2.565175D+01
MO Center= -1.0D+00, -1.2D-04, -7.8D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.943703 2 Cl pz 38 1.925634 2 Cl pz
77 1.895370 3 Cl py 74 1.877751 3 Cl py
114 -1.471540 4 Cl py 111 -1.457860 4 Cl py
44 -1.370870 2 Cl pz 80 -1.336782 3 Cl py
115 -1.338915 4 Cl pz 112 -1.326469 4 Cl pz
Vector 197 Occ=0.000000D+00 E= 2.568960D+01
MO Center= -1.0D+00, -3.1D-02, -2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.905451 2 Cl pz 38 1.888443 2 Cl pz
115 1.574311 4 Cl pz 112 1.560264 4 Cl pz
76 -1.544365 3 Cl px 73 -1.530565 3 Cl px
44 -1.347829 2 Cl pz 78 1.314415 3 Cl pz
75 1.302691 3 Cl pz 113 1.162287 4 Cl px
Vector 198 Occ=0.000000D+00 E= 2.568960D+01
MO Center= -1.0D+00, 3.1D-02, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.881608 3 Cl py 74 1.864814 3 Cl py
114 1.621791 4 Cl py 111 1.607320 4 Cl py
39 1.562637 2 Cl px 36 1.548674 2 Cl px
80 -1.330976 3 Cl py 40 1.290791 2 Cl py
37 1.279279 2 Cl py 117 -1.147342 4 Cl py
Vector 199 Occ=0.000000D+00 E= 2.581072D+01
MO Center= -1.0D+00, -4.0D-05, -1.2D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.947753 2 Cl px 76 1.947998 3 Cl px
113 1.947770 4 Cl px 36 1.932585 2 Cl px
73 1.932827 3 Cl px 110 1.932601 4 Cl px
154 -1.774923 5 Br px 42 -1.390204 2 Cl px
79 -1.390378 3 Cl px 116 -1.390216 4 Cl px
Vector 200 Occ=0.000000D+00 E= 2.587592D+01
MO Center= -1.0D+00, 5.0D-02, 2.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.016058 2 Cl px 36 2.001859 2 Cl px
77 -1.650263 3 Cl py 74 -1.638644 3 Cl py
42 -1.451419 2 Cl px 113 -1.222459 4 Cl px
110 -1.213850 4 Cl px 115 -1.211503 4 Cl pz
112 -1.202916 4 Cl pz 80 1.187728 3 Cl py
Vector 201 Occ=0.000000D+00 E= 2.587592D+01
MO Center= -1.0D+00, -5.0D-02, -2.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.865710 2 Cl pz 76 1.869624 3 Cl px
38 1.852562 2 Cl pz 73 1.856457 3 Cl px
113 -1.622132 4 Cl px 110 -1.610708 4 Cl px
44 -1.342590 2 Cl pz 79 -1.345997 3 Cl px
116 1.167821 4 Cl px 114 1.068833 4 Cl py
Vector 202 Occ=0.000000D+00 E= 2.704628D+01
MO Center= -9.9D-01, -1.2D-01, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.480897 3 Cl pz 78 2.471232 3 Cl pz
81 -1.961314 3 Cl pz 13 1.711710 1 C pz
37 1.542629 2 Cl py 84 1.548212 3 Cl pz
40 1.536719 2 Cl py 111 -1.235186 4 Cl py
114 -1.230775 4 Cl py 43 -1.217775 2 Cl py
Vector 203 Occ=0.000000D+00 E= 2.704632D+01
MO Center= -9.9D-01, 1.2D-01, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.016683 2 Cl py 40 2.008742 2 Cl py
112 -1.933797 4 Cl pz 115 -1.926433 4 Cl pz
12 1.711792 1 C py 43 -1.595825 2 Cl py
118 1.525761 4 Cl pz 111 1.340183 4 Cl py
114 1.334756 4 Cl py 46 1.268864 2 Cl py
Vector 204 Occ=0.000000D+00 E= 2.721050D+01
MO Center= -1.0D+00, 2.9D-04, 3.9D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.917093 1 C s 37 -1.982584 2 Cl py
40 -1.973065 2 Cl py 75 1.932084 3 Cl pz
78 1.922807 3 Cl pz 10 -1.596356 1 C s
51 -1.602722 2 Cl s 88 -1.602466 3 Cl s
125 -1.602643 4 Cl s 43 1.564868 2 Cl py
Vector 205 Occ=0.000000D+00 E= 3.434182D+01
MO Center= -4.2D-01, 1.1D-05, 2.6D-05, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.676014 1 C s 14 -5.948314 1 C s
2 -4.499946 1 C s 6 4.025353 1 C s
27 -3.835772 1 C dyy 29 -3.835772 1 C dzz
24 -3.794418 1 C dxx 18 -2.775143 1 C dxx
21 -2.780774 1 C dyy 23 -2.780772 1 C dzz
Vector 206 Occ=0.000000D+00 E= 7.766330D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 26.769254 5 Br s 166 -15.986251 5 Br dxx
169 -15.983438 5 Br dyy 171 -15.983438 5 Br dzz
142 15.369616 5 Br s 145 13.238280 5 Br s
144 5.467430 5 Br s 172 -4.090374 5 Br dxx
175 -4.110763 5 Br dyy 177 -4.110763 5 Br dzz
Vector 207 Occ=0.000000D+00 E= 2.201977D+02
MO Center= -1.0D+00, 2.7D-05, 9.4D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.142629 2 Cl s 68 1.142542 3 Cl s
105 1.142632 4 Cl s 32 -1.019454 2 Cl s
69 -1.019377 3 Cl s 106 -1.019458 4 Cl s
30 -0.897862 2 Cl s 67 -0.897794 3 Cl s
104 -0.897865 4 Cl s 35 0.692567 2 Cl s
Vector 208 Occ=0.000000D+00 E= 2.202261D+02
MO Center= -1.0D+00, -8.2D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.546540 4 Cl s 106 -1.381044 4 Cl s
104 -1.215104 4 Cl s 68 -1.179563 3 Cl s
69 1.053337 3 Cl s 67 0.926773 3 Cl s
109 0.881276 4 Cl s 108 0.859151 4 Cl s
72 -0.672154 3 Cl s 71 -0.655284 3 Cl s
Vector 209 Occ=0.000000D+00 E= 2.202261D+02
MO Center= -1.0D+00, 8.2D-01, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.573889 2 Cl s 32 -1.405466 2 Cl s
30 -1.236592 2 Cl s 68 -1.104851 3 Cl s
69 0.986620 3 Cl s 35 0.896864 2 Cl s
34 0.874343 2 Cl s 67 0.868073 3 Cl s
72 -0.629583 3 Cl s 33 0.621002 2 Cl s
center of mass
--------------
x = 0.11919718 y = 0.00001685 z = 0.00002569
moments of inertia (a.u.)
------------------
1064.961714355586 -0.004227176373 -0.004758482376
-0.004227176373 1602.495282042567 0.000450686518
-0.004758482376 0.000450686518 1602.484521282065
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.034419 0.005768 0.005768 0.022882
1 0 1 0 0.000034 -0.000736 -0.000736 0.001505
1 0 0 1 0.000053 -0.001149 -0.001149 0.002352
2 2 0 0 -44.675961 -266.726500 -266.726500 488.777039
2 1 1 0 -0.000054 -0.000987 -0.000987 0.001921
2 1 0 1 -0.000134 -0.001199 -0.001199 0.002264
2 0 2 0 -45.187047 -152.024190 -152.024190 258.861332
2 0 1 1 -0.000066 0.000076 0.000076 -0.000219
2 0 0 2 -45.187278 -152.026921 -152.026921 258.866564
Line search:
step= 1.00 grad=-5.1D-07 hess=-1.1D-07 energy= -3991.949530 mode=accept
new step= 1.00 predicted energy= -3991.949530
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 C 6.0000 -0.41908400 0.00001121 0.00002575
2 Cl 17.0000 -1.01140097 1.64736061 0.35904558
3 Cl 17.0000 -1.01140971 -0.51274301 -1.60617447
4 Cl 17.0000 -1.01139391 -1.13460607 1.24716051
5 Br 35.0000 1.54594545 0.00001523 0.00001579
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Br 79.916500
Effective nuclear repulsion energy (a.u.) 612.6420431188
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0228819761 0.0015050972 0.0023517683
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 209
number of shells: 75
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Br 1.15 112 13.0 590
Grid pruning is: on
Number of quadrature shells: 425
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=pbe formula=Br1C1Cl3 charge=0 mult=1
Time after variat. SCF: 846.4
Time prior to 1st pass: 846.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247166
Stack Space remaining (MW): 62.26 62257980
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3991.9495304031 -4.60D+03 5.51D-06 2.64D-07 872.3
d= 0,ls=0.0,diis 2 -3991.9495301962 2.07D-07 3.76D-06 1.99D-06 898.3
Total DFT energy = -3991.949530196151
One electron energy = -6760.126715346820
Coulomb energy = 2335.863710549651
Exchange-Corr. energy = -180.328568517822
Nuclear repulsion energy = 612.642043118840
Numeric. integr. density = 92.000003496109
Total iterative time = 51.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.810756D+02
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.000685 5 Br s
Vector 2 Occ=2.000000D+00 E=-1.007296D+02
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.652968 2 Cl s 30 0.411455 2 Cl s
105 -0.027513 4 Cl s
Vector 3 Occ=2.000000D+00 E=-1.007296D+02
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.652959 4 Cl s 104 0.411449 4 Cl s
31 0.027472 2 Cl s
Vector 4 Occ=2.000000D+00 E=-1.007295D+02
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 4.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.653521 3 Cl s 67 0.411804 3 Cl s
Vector 5 Occ=2.000000D+00 E=-6.186134D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.969276 5 Br s 143 -0.059939 5 Br s
146 -0.050343 5 Br s 144 -0.030913 5 Br s
166 0.030846 5 Br dxx 169 0.030781 5 Br dyy
171 0.030781 5 Br dzz
Vector 6 Occ=2.000000D+00 E=-5.577735D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.000440 5 Br px
Vector 7 Occ=2.000000D+00 E=-5.577252D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.878476 5 Br pz 149 0.478200 5 Br py
Vector 8 Occ=2.000000D+00 E=-5.577252D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.878476 5 Br py 150 -0.478200 5 Br pz
Vector 9 Occ=2.000000D+00 E=-1.012346D+01
MO Center= -4.2D-01, 1.1D-05, 2.6D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565999 1 C s 2 0.452041 1 C s
10 0.095318 1 C s 14 -0.047509 1 C s
24 -0.028013 1 C dxx 27 -0.028089 1 C dyy
29 -0.028089 1 C dzz
Vector 10 Occ=2.000000D+00 E=-9.222503D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 9.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.611428 2 Cl s 32 0.498626 2 Cl s
31 -0.326143 2 Cl s 30 -0.121528 2 Cl s
107 -0.035420 4 Cl s 106 -0.028861 4 Cl s
Vector 11 Occ=2.000000D+00 E=-9.222502D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 9.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.611402 4 Cl s 106 0.498607 4 Cl s
105 -0.326130 4 Cl s 104 -0.121523 4 Cl s
33 0.035281 2 Cl s 32 0.028797 2 Cl s
Vector 12 Occ=2.000000D+00 E=-9.222496D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.612390 3 Cl s 69 0.499412 3 Cl s
68 -0.326657 3 Cl s 67 -0.121719 3 Cl s
Vector 13 Occ=2.000000D+00 E=-8.447330D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.940049 5 Br s 145 0.064142 5 Br s
Vector 14 Occ=2.000000D+00 E=-7.050422D+00
MO Center= -1.0D+00, 1.6D+00, 3.7D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.127596 2 Cl py 36 -0.412947 2 Cl px
40 0.304221 2 Cl py 38 0.245747 2 Cl pz
39 -0.111414 2 Cl px 112 -0.083139 4 Cl pz
111 0.075625 4 Cl py 41 0.066302 2 Cl pz
43 0.050172 2 Cl py 110 0.040222 4 Cl px
Vector 15 Occ=2.000000D+00 E=-7.050420D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -0.853542 4 Cl pz 111 0.776531 4 Cl py
110 0.412886 4 Cl px 115 -0.230282 4 Cl pz
114 0.209505 4 Cl py 113 0.111397 4 Cl px
37 -0.109338 2 Cl py 36 0.040033 2 Cl px
118 -0.037983 4 Cl pz 117 0.034551 4 Cl py
Vector 16 Occ=2.000000D+00 E=-7.050415D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.104274 3 Cl pz 73 0.414775 3 Cl px
74 0.352519 3 Cl py 78 0.297928 3 Cl pz
76 0.111907 3 Cl px 77 0.095108 3 Cl py
81 0.049137 3 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.037173D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.159881 2 Cl px 37 0.405191 2 Cl py
39 0.312815 2 Cl px 40 0.109277 2 Cl py
38 0.089779 2 Cl pz 42 0.051019 2 Cl px
Vector 18 Occ=2.000000D+00 E=-7.037172D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.159882 4 Cl px 113 0.312815 4 Cl px
112 0.307671 4 Cl pz 111 -0.278515 4 Cl py
115 0.082976 4 Cl pz 114 -0.075113 4 Cl py
116 0.051019 4 Cl px
Vector 19 Occ=2.000000D+00 E=-7.037166D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.160004 3 Cl px 75 -0.395570 3 Cl pz
76 0.312848 3 Cl px 74 -0.125694 3 Cl py
78 -0.106682 3 Cl pz 79 0.051024 3 Cl px
77 -0.033899 3 Cl py
Vector 20 Occ=2.000000D+00 E=-7.037139D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.203049 2 Cl pz 41 0.324455 2 Cl pz
37 -0.262683 2 Cl py 40 -0.070844 2 Cl py
44 0.052930 2 Cl pz 111 -0.028783 4 Cl py
112 -0.026397 4 Cl pz
Vector 21 Occ=2.000000D+00 E=-7.037138D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.911079 4 Cl py 112 0.828399 4 Cl pz
114 0.245712 4 Cl py 115 0.223414 4 Cl pz
117 0.040085 4 Cl py 38 0.038169 2 Cl pz
118 0.036447 4 Cl pz
Vector 22 Occ=2.000000D+00 E=-7.037133D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.173691 3 Cl py 75 -0.374483 3 Cl pz
77 0.316537 3 Cl py 78 -0.100996 3 Cl pz
80 0.051639 3 Cl py
Vector 23 Occ=2.000000D+00 E=-6.325790D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.018867 5 Br px 154 0.087732 5 Br px
14 0.069476 1 C s 193 -0.032282 5 Br fxyy
195 -0.032282 5 Br fxzz 157 0.031223 5 Br px
190 -0.030526 5 Br fxxx 203 -0.026094 5 Br fxyy
205 -0.026094 5 Br fxzz 200 -0.025899 5 Br fxxx
Vector 24 Occ=2.000000D+00 E=-6.311031D+00
MO Center= 1.5D+00, 1.6D-05, 1.1D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.873227 5 Br pz 152 0.501350 5 Br py
156 0.056473 5 Br pz 155 0.032423 5 Br py
159 0.031910 5 Br pz
Vector 25 Occ=2.000000D+00 E=-6.311031D+00
MO Center= 1.5D+00, 1.5D-05, 2.1D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.873227 5 Br py 153 -0.501350 5 Br pz
155 0.056473 5 Br py 156 -0.032423 5 Br pz
158 0.031910 5 Br py
Vector 26 Occ=2.000000D+00 E=-2.527304D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.965730 5 Br dxx 169 -0.482966 5 Br dyy
171 -0.482967 5 Br dzz 172 0.084017 5 Br dxx
175 -0.044355 5 Br dyy 177 -0.044355 5 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.523608D+00
MO Center= 1.5D+00, 1.5D-05, 1.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.448076 5 Br dxz 167 0.838656 5 Br dxy
174 0.127233 5 Br dxz 173 0.073687 5 Br dxy
Vector 28 Occ=2.000000D+00 E=-2.523608D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.448076 5 Br dxy 168 -0.838656 5 Br dxz
173 0.127233 5 Br dxy 174 -0.073687 5 Br dxz
Vector 29 Occ=2.000000D+00 E=-2.512738D+00
MO Center= 1.5D+00, 1.7D-05, 1.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.667446 5 Br dyz 176 0.144379 5 Br dyz
169 -0.075219 5 Br dyy 171 0.075217 5 Br dzz
Vector 30 Occ=2.000000D+00 E=-2.512738D+00
MO Center= 1.5D+00, 1.3D-05, 1.7D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.833724 5 Br dyy 171 -0.833723 5 Br dzz
170 0.150436 5 Br dyz 175 0.072190 5 Br dyy
177 -0.072190 5 Br dzz
Vector 31 Occ=2.000000D+00 E=-8.900651D-01
MO Center= -6.5D-01, 5.8D-05, 9.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.373832 1 C s 34 0.293221 2 Cl s
71 0.293169 3 Cl s 108 0.293210 4 Cl s
33 -0.164536 2 Cl s 70 -0.164504 3 Cl s
107 -0.164527 4 Cl s 144 0.133807 5 Br s
2 -0.112544 1 C s 35 0.110860 2 Cl s
Vector 32 Occ=2.000000D+00 E=-7.853964D-01
MO Center= -9.2D-01, 2.9D-01, 6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.529913 2 Cl s 108 -0.495419 4 Cl s
33 -0.290170 2 Cl s 107 0.271281 4 Cl s
35 0.189469 2 Cl s 109 -0.177130 4 Cl s
32 -0.159531 2 Cl s 106 0.149146 4 Cl s
8 0.105121 1 C py 31 0.077855 2 Cl s
Vector 33 Occ=2.000000D+00 E=-7.853903D-01
MO Center= -9.2D-01, -2.9D-01, -6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.591992 3 Cl s 108 -0.325855 4 Cl s
70 -0.324161 3 Cl s 34 -0.266095 2 Cl s
72 0.211644 3 Cl s 69 -0.178220 3 Cl s
107 0.178431 4 Cl s 33 0.145707 2 Cl s
109 -0.116502 4 Cl s 9 -0.105117 1 C pz
Vector 34 Occ=2.000000D+00 E=-7.427376D-01
MO Center= 9.7D-01, 5.0D-06, 3.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.556547 5 Br s 146 0.455068 5 Br s
145 0.198451 5 Br s 34 -0.161636 2 Cl s
71 -0.161660 3 Cl s 108 -0.161643 4 Cl s
14 0.117908 1 C s 7 0.094613 1 C px
33 0.087500 2 Cl s 70 0.087511 3 Cl s
Vector 35 Occ=2.000000D+00 E=-5.775975D-01
MO Center= -5.1D-01, 3.7D-05, 6.6D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.474531 1 C s 34 -0.260121 2 Cl s
71 -0.260104 3 Cl s 108 -0.260117 4 Cl s
144 -0.208309 5 Br s 33 0.143261 2 Cl s
35 -0.143616 2 Cl s 70 0.143253 3 Cl s
72 -0.143613 3 Cl s 107 0.143259 4 Cl s
Vector 36 Occ=2.000000D+00 E=-4.588593D-01
MO Center= -8.1D-01, 1.8D-01, 4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.254572 1 C py 46 -0.232527 2 Cl py
121 0.221351 4 Cl pz 12 0.177814 1 C py
35 -0.176806 2 Cl s 109 0.169785 4 Cl s
4 0.158794 1 C py 37 0.154948 2 Cl py
112 -0.145697 4 Cl pz 34 -0.141246 2 Cl s
Vector 37 Occ=2.000000D+00 E=-4.588567D-01
MO Center= -8.1D-01, -1.8D-01, -4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.268705 3 Cl pz 9 0.254570 1 C pz
72 0.200110 3 Cl s 13 0.177824 1 C pz
75 0.178637 3 Cl pz 120 0.177599 4 Cl py
71 0.159853 3 Cl s 5 0.158794 1 C pz
46 -0.152958 2 Cl py 82 -0.138974 3 Cl px
Vector 38 Occ=2.000000D+00 E=-4.462334D-01
MO Center= 2.3D-01, 1.3D-05, 2.4D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.493079 1 C s 7 0.257209 1 C px
157 -0.222326 5 Br px 11 0.197838 1 C px
144 -0.189963 5 Br s 3 0.167181 1 C px
10 0.141472 1 C s 146 -0.131636 5 Br s
46 0.129380 2 Cl py 151 0.127628 5 Br px
Vector 39 Occ=2.000000D+00 E=-3.333862D-01
MO Center= -8.2D-01, 1.3D-01, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.313309 2 Cl pz 119 -0.276388 4 Cl px
83 -0.229485 3 Cl py 82 0.200290 3 Cl px
38 -0.195708 2 Cl pz 50 0.183543 2 Cl pz
110 0.172125 4 Cl px 122 -0.163891 4 Cl px
44 0.145884 2 Cl pz 74 0.143491 3 Cl py
Vector 40 Occ=2.000000D+00 E=-3.333859D-01
MO Center= -8.2D-01, -1.3D-01, 4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.275229 2 Cl px 120 -0.233692 4 Cl py
121 -0.219816 4 Cl pz 83 -0.216870 3 Cl py
82 -0.203476 3 Cl px 36 -0.171404 2 Cl px
48 0.163203 2 Cl px 111 0.145795 4 Cl py
112 0.137430 4 Cl pz 74 0.135250 3 Cl py
Vector 41 Occ=2.000000D+00 E=-3.106113D-01
MO Center= -4.0D-01, 2.1D-02, 9.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.253958 2 Cl py 120 0.251973 4 Cl py
83 0.246668 3 Cl py 119 -0.164695 4 Cl px
37 -0.159151 2 Cl py 45 0.157350 2 Cl px
111 -0.157069 4 Cl py 158 0.155236 5 Br py
155 0.154459 5 Br py 49 0.151915 2 Cl py
Vector 42 Occ=2.000000D+00 E=-3.106100D-01
MO Center= -4.0D-01, -2.1D-02, -9.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.255063 3 Cl pz 121 0.249758 4 Cl pz
47 0.247741 2 Cl pz 82 -0.185901 3 Cl px
75 -0.160300 3 Cl pz 112 -0.154766 4 Cl pz
156 0.154474 5 Br pz 159 0.155245 5 Br pz
38 -0.152664 2 Cl pz 50 0.152448 2 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.076877D-01
MO Center= -5.3D-01, -1.2D-04, -1.6D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294217 2 Cl px 82 0.294287 3 Cl px
119 0.294240 4 Cl px 14 -0.257430 1 C s
154 0.185832 5 Br px 36 -0.181621 2 Cl px
73 -0.181664 3 Cl px 110 -0.181635 4 Cl px
48 0.178340 2 Cl px 85 0.178384 3 Cl px
Vector 44 Occ=2.000000D+00 E=-2.831210D-01
MO Center= -1.0D+00, -4.0D-05, -1.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.349523 2 Cl pz 83 0.340819 3 Cl py
120 -0.264605 4 Cl py 121 -0.240736 4 Cl pz
50 0.230404 2 Cl pz 86 0.224660 3 Cl py
38 -0.211728 2 Cl pz 74 -0.206454 3 Cl py
123 -0.174424 4 Cl py 111 0.160287 4 Cl py
Vector 45 Occ=2.000000D+00 E=-2.702762D-01
MO Center= 6.7D-01, 5.6D-02, 2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.355963 5 Br py 158 0.275456 5 Br py
119 0.245751 4 Cl px 45 -0.236981 2 Cl px
161 0.225686 5 Br py 122 0.160029 4 Cl px
48 -0.154319 2 Cl px 110 -0.150106 4 Cl px
36 0.144750 2 Cl px 156 -0.126103 5 Br pz
Vector 46 Occ=2.000000D+00 E=-2.702757D-01
MO Center= 6.7D-01, -5.6D-02, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.355966 5 Br pz 82 0.278723 3 Cl px
159 0.275450 5 Br pz 162 0.225683 5 Br pz
85 0.181500 3 Cl px 73 -0.170246 3 Cl px
45 -0.146942 2 Cl px 119 -0.131758 4 Cl px
79 0.129451 3 Cl px 155 0.126095 5 Br py
Vector 47 Occ=0.000000D+00 E=-1.205395D-01
MO Center= 1.0D-01, -2.2D-05, -2.9D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.299911 1 C s 51 -0.661255 2 Cl s
88 -0.661288 3 Cl s 125 -0.661246 4 Cl s
10 0.585279 1 C s 6 0.549190 1 C s
147 -0.448878 5 Br s 160 0.303714 5 Br px
154 0.302065 5 Br px 53 0.210943 2 Cl py
Vector 48 Occ=0.000000D+00 E=-7.227290D-02
MO Center= -1.7D-01, -9.6D-05, -1.3D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.859267 1 C s 51 -1.254574 2 Cl s
88 -1.255033 3 Cl s 125 -1.254704 4 Cl s
15 -1.211273 1 C px 147 0.610410 5 Br s
11 -0.503616 1 C px 53 0.410872 2 Cl py
91 -0.400742 3 Cl pz 7 -0.372938 1 C px
Vector 49 Occ=0.000000D+00 E=-5.730634D-02
MO Center= -7.3D-01, -1.9D-01, -3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.678911 3 Cl s 17 1.348787 1 C pz
125 -0.946339 4 Cl s 51 -0.733661 2 Cl s
13 0.513926 1 C pz 91 0.505787 3 Cl pz
9 0.372964 1 C pz 87 0.371248 3 Cl pz
127 -0.343037 4 Cl py 16 0.324387 1 C py
Vector 50 Occ=0.000000D+00 E=-5.729921D-02
MO Center= -7.3D-01, 1.9D-01, 3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.516026 2 Cl s 125 -1.392982 4 Cl s
16 -1.348946 1 C py 12 -0.513935 1 C py
53 -0.451954 2 Cl py 128 0.415386 4 Cl pz
8 -0.372959 1 C py 49 -0.337030 2 Cl py
17 0.324421 1 C pz 124 0.275761 4 Cl pz
Vector 51 Occ=0.000000D+00 E=-5.400310D-03
MO Center= 2.3D-01, 5.6D-05, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.727718 1 C s 147 1.708596 5 Br s
51 -0.790704 2 Cl s 88 -0.790630 3 Cl s
125 -0.790743 4 Cl s 10 -0.666771 1 C s
184 -0.609344 5 Br dxx 53 0.544685 2 Cl py
91 -0.530992 3 Cl pz 15 -0.519032 1 C px
Vector 52 Occ=0.000000D+00 E= 2.362812D-02
MO Center= 6.2D-01, 4.1D-05, 4.8D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.119868 1 C s 163 1.479900 5 Br px
147 -1.114756 5 Br s 10 0.910117 1 C s
52 0.548292 2 Cl px 89 0.548282 3 Cl px
126 0.548287 4 Cl px 51 -0.386353 2 Cl s
88 -0.386256 3 Cl s 125 -0.386298 4 Cl s
Vector 53 Occ=0.000000D+00 E= 2.786345D-02
MO Center= 2.0D-01, 8.9D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.030390 1 C py 164 -0.990863 5 Br py
53 -0.721792 2 Cl py 127 -0.656375 4 Cl py
90 -0.516625 3 Cl py 155 0.348180 5 Br py
17 -0.319762 1 C pz 128 0.314441 4 Cl pz
165 0.307464 5 Br pz 49 0.301581 2 Cl py
Vector 54 Occ=0.000000D+00 E= 2.786388D-02
MO Center= 2.0D-01, -8.9D-02, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.030533 1 C pz 165 -0.990877 5 Br pz
91 -0.746523 3 Cl pz 128 -0.606837 4 Cl pz
54 -0.541483 2 Cl pz 156 0.348158 5 Br pz
87 0.326651 3 Cl pz 16 0.319699 1 C py
164 -0.307451 5 Br py 88 0.297049 3 Cl s
Vector 55 Occ=0.000000D+00 E= 5.907000D-02
MO Center= 1.2D-01, -1.6D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.214705 5 Br pz 88 1.182601 3 Cl s
17 1.158168 1 C pz 91 0.850373 3 Cl pz
51 -0.672369 2 Cl s 89 0.636259 3 Cl px
128 0.559531 4 Cl pz 162 0.537668 5 Br pz
125 -0.511010 4 Cl s 164 -0.495866 5 Br py
Vector 56 Occ=0.000000D+00 E= 5.907040D-02
MO Center= 1.2D-01, 1.6D-02, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -1.214697 5 Br py 16 1.158270 1 C py
125 1.070909 4 Cl s 51 -0.977966 2 Cl s
53 0.783868 2 Cl py 127 0.692622 4 Cl py
126 0.576061 4 Cl px 161 0.537645 5 Br py
52 -0.525986 2 Cl px 165 0.495849 5 Br pz
Vector 57 Occ=0.000000D+00 E= 6.642525D-02
MO Center= 5.3D-01, -8.4D-07, 5.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.339921 1 C s 147 -4.145969 5 Br s
51 -3.255245 2 Cl s 88 -3.254964 3 Cl s
125 -3.254820 4 Cl s 163 2.029428 5 Br px
10 -1.022266 1 C s 52 -0.977598 2 Cl px
89 -0.977531 3 Cl px 126 -0.977552 4 Cl px
Vector 58 Occ=0.000000D+00 E= 7.093592D-02
MO Center= -3.6D-01, -4.0D-02, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.080382 2 Cl s 125 -1.592910 4 Cl s
16 -1.178446 1 C py 90 -0.632758 3 Cl py
128 -0.496239 4 Cl pz 88 -0.486888 3 Cl s
124 0.469082 4 Cl pz 49 -0.425104 2 Cl py
86 0.384735 3 Cl py 12 -0.339646 1 C py
Vector 59 Occ=0.000000D+00 E= 7.093781D-02
MO Center= -3.5D-01, 4.0D-02, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.121258 3 Cl s 125 -1.482369 4 Cl s
17 1.178924 1 C pz 51 -0.639255 2 Cl s
54 0.638497 2 Cl pz 127 0.528065 4 Cl py
123 -0.466084 4 Cl py 87 0.419923 3 Cl pz
50 -0.389933 2 Cl pz 13 0.339595 1 C pz
Vector 60 Occ=0.000000D+00 E= 9.012881D-02
MO Center= -2.6D-01, 4.3D-05, 6.9D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.376165 1 C s 147 -10.827998 5 Br s
163 3.088941 5 Br px 15 3.020525 1 C px
51 -2.806181 2 Cl s 88 -2.807466 3 Cl s
125 -2.806385 4 Cl s 160 1.786784 5 Br px
53 1.599156 2 Cl py 91 -1.559395 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 1.000273D-01
MO Center= 1.4D-01, -6.6D-02, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -9.161629 2 Cl s 16 9.073110 1 C py
125 5.250790 4 Cl s 88 3.910556 3 Cl s
53 2.493038 2 Cl py 164 -1.806502 5 Br py
128 -1.765104 4 Cl pz 91 1.382425 3 Cl pz
17 1.189331 1 C pz 161 -0.745053 5 Br py
Vector 62 Occ=0.000000D+00 E= 1.000287D-01
MO Center= 1.4D-01, 6.7D-02, 2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.072701 1 C pz 88 8.320859 3 Cl s
125 -7.546709 4 Cl s 91 2.069408 3 Cl pz
127 -1.942080 4 Cl py 165 -1.806492 5 Br pz
90 1.205142 3 Cl py 16 -1.189703 1 C py
54 -1.141580 2 Cl pz 128 1.099568 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.091634D-01
MO Center= -1.0D+00, 7.7D-02, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.655331 1 C py 51 -8.243640 2 Cl s
125 8.175845 4 Cl s 17 -2.693455 1 C pz
52 -2.358414 2 Cl px 126 2.338395 4 Cl px
90 -1.959886 3 Cl py 128 -1.919962 4 Cl pz
53 1.403910 2 Cl py 54 1.348159 2 Cl pz
Vector 64 Occ=0.000000D+00 E= 1.091639D-01
MO Center= -1.0D+00, -7.6D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 9.489294 3 Cl s 17 8.655376 1 C pz
125 -4.790351 4 Cl s 51 -4.669855 2 Cl s
89 2.711302 3 Cl px 16 2.693296 1 C py
127 -1.962986 4 Cl py 91 1.815868 3 Cl pz
54 -1.553060 2 Cl pz 126 -1.373469 4 Cl px
Vector 65 Occ=0.000000D+00 E= 1.112778D-01
MO Center= -8.4D-01, -3.1D-05, 1.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.442040 1 C s 15 -12.926982 1 C px
51 -12.390195 2 Cl s 88 -12.376992 3 Cl s
125 -12.390353 4 Cl s 147 8.646448 5 Br s
53 3.900170 2 Cl py 91 -3.800186 3 Cl pz
128 2.950988 4 Cl pz 127 -2.688177 4 Cl py
Vector 66 Occ=0.000000D+00 E= 1.127591D-01
MO Center= -1.0D+00, -7.5D-04, -3.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.768425 2 Cl pz 90 1.726807 3 Cl py
127 -1.338885 4 Cl py 128 -1.220366 4 Cl pz
91 -0.548082 3 Cl pz 53 -0.387825 2 Cl py
50 -0.381281 2 Cl pz 86 -0.371841 3 Cl py
123 0.288734 4 Cl py 124 0.262660 4 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.261091D-01
MO Center= -8.3D-01, 1.2D-04, 1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.916837 1 C s 15 5.611915 1 C px
51 -2.881996 2 Cl s 88 -2.879363 3 Cl s
125 -2.880575 4 Cl s 52 -2.002116 2 Cl px
89 -2.001804 3 Cl px 126 -2.001995 4 Cl px
146 -1.828939 5 Br s 35 0.897658 2 Cl s
Vector 68 Occ=0.000000D+00 E= 1.302835D-01
MO Center= -6.8D-01, 2.1D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.931442 2 Cl s 125 -3.567038 4 Cl s
53 -2.305491 2 Cl py 35 -1.870645 2 Cl s
127 -1.743991 4 Cl py 109 1.697815 4 Cl s
128 1.213553 4 Cl pz 90 -0.851382 3 Cl py
16 0.543669 1 C py 161 -0.535320 5 Br py
Vector 69 Occ=0.000000D+00 E= 1.302849D-01
MO Center= -6.8D-01, -2.2D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.330170 3 Cl s 125 -2.477672 4 Cl s
91 2.416102 3 Cl pz 72 -2.060485 3 Cl s
51 -1.848373 2 Cl s 128 1.522838 4 Cl pz
109 1.179844 4 Cl s 54 0.961873 2 Cl pz
53 0.889144 2 Cl py 35 0.880178 2 Cl s
Vector 70 Occ=0.000000D+00 E= 1.802902D-01
MO Center= 3.0D-01, 6.1D-02, -4.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.525007 2 Cl s 88 -3.913215 3 Cl s
53 -1.561697 2 Cl py 35 -1.511542 2 Cl s
185 1.416683 5 Br dxy 91 -1.322338 3 Cl pz
72 1.307136 3 Cl s 16 -1.055314 1 C py
186 0.996931 5 Br dxz 52 0.762499 2 Cl px
Vector 71 Occ=0.000000D+00 E= 1.802904D-01
MO Center= 3.0D-01, -6.1D-02, 4.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.871881 4 Cl s 88 -2.966094 3 Cl s
51 -1.906471 2 Cl s 109 -1.627391 4 Cl s
186 1.416662 5 Br dxz 128 -1.265574 4 Cl pz
127 1.159521 4 Cl py 17 -1.055278 1 C pz
185 -0.996923 5 Br dxy 72 0.990776 3 Cl s
Vector 72 Occ=0.000000D+00 E= 2.086788D-01
MO Center= 9.3D-01, 5.2D-06, 2.7D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 82.091075 1 C s 51 -23.034194 2 Cl s
88 -23.033611 3 Cl s 125 -23.033454 4 Cl s
147 -14.837883 5 Br s 53 5.597737 2 Cl py
91 -5.457719 3 Cl pz 128 4.237741 4 Cl pz
163 3.906572 5 Br px 127 -3.855364 4 Cl py
Vector 73 Occ=0.000000D+00 E= 2.216156D-01
MO Center= 1.4D+00, -1.1D-01, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.765581 4 Cl s 17 -9.946967 1 C pz
16 9.564572 1 C py 51 -7.735135 2 Cl s
88 -7.028569 3 Cl s 128 -2.237866 4 Cl pz
127 1.977028 4 Cl py 126 1.832872 4 Cl px
90 -1.755033 3 Cl py 54 1.647251 2 Cl pz
Vector 74 Occ=0.000000D+00 E= 2.216160D-01
MO Center= 1.4D+00, 1.1D-01, -1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -12.989630 3 Cl s 51 12.583581 2 Cl s
16 -9.946840 1 C py 17 -9.564300 1 C pz
91 -2.730776 3 Cl pz 53 -2.662254 2 Cl py
89 -1.612542 3 Cl px 52 1.562008 2 Cl px
164 1.396637 5 Br py 165 1.342925 5 Br pz
Vector 75 Occ=0.000000D+00 E= 2.406676D-01
MO Center= 1.7D+00, 3.3D-05, 5.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 10.377909 5 Br s 14 -5.012287 1 C s
184 -4.346573 5 Br dxx 10 3.658861 1 C s
187 -2.640689 5 Br dyy 189 -2.640640 5 Br dzz
146 2.319172 5 Br s 178 -1.856447 5 Br dxx
11 1.769361 1 C px 145 -1.713421 5 Br s
Vector 76 Occ=0.000000D+00 E= 2.605190D-01
MO Center= 1.9D-02, 5.5D-05, 7.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.545572 1 C s 51 -16.425191 2 Cl s
88 -16.423580 3 Cl s 125 -16.424444 4 Cl s
147 -6.425879 5 Br s 160 5.303167 5 Br px
53 3.917735 2 Cl py 91 -3.819432 3 Cl pz
146 -3.200892 5 Br s 128 2.965811 4 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.796677D-01
MO Center= 2.3D-01, -9.6D-02, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.983911 2 Cl s 125 -5.754718 4 Cl s
16 -5.183257 1 C py 161 2.799125 5 Br py
53 -1.944879 2 Cl py 35 -1.918231 2 Cl s
155 1.821292 5 Br py 109 1.580326 4 Cl s
128 1.442677 4 Cl pz 206 -1.373972 5 Br fyyy
Vector 78 Occ=0.000000D+00 E= 2.796687D-01
MO Center= 2.3D-01, 9.6D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 7.355181 3 Cl s 17 5.183441 1 C pz
125 -4.741676 4 Cl s 162 -2.799291 5 Br pz
51 -2.611379 2 Cl s 72 -2.019650 3 Cl s
91 2.009745 3 Cl pz 156 -1.821434 5 Br pz
89 1.384289 3 Cl px 207 1.374062 5 Br fyyz
Vector 79 Occ=0.000000D+00 E= 3.147726D-01
MO Center= -1.9D-01, 6.4D-02, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.939422 1 C pz 162 -3.739796 5 Br pz
125 -3.207256 4 Cl s 88 3.125521 3 Cl s
156 -2.362601 5 Br pz 109 -2.002933 4 Cl s
72 1.952370 3 Cl s 54 -1.744433 2 Cl pz
202 1.728985 5 Br fxxz 207 1.720857 5 Br fyyz
Vector 80 Occ=0.000000D+00 E= 3.147732D-01
MO Center= -1.9D-01, -6.4D-02, -1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.939556 1 C py 161 -3.739855 5 Br py
51 -3.656771 2 Cl s 155 -2.362611 5 Br py
35 -2.283775 2 Cl s 88 1.897288 3 Cl s
125 1.758188 4 Cl s 201 1.728996 5 Br fxxy
206 1.720878 5 Br fyyy 208 1.720879 5 Br fyzz
Vector 81 Occ=0.000000D+00 E= 3.311402D-01
MO Center= 6.4D-01, -7.8D-05, -8.0D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.779052 5 Br s 160 -4.800726 5 Br px
10 -4.274613 1 C s 14 -1.991106 1 C s
184 1.904926 5 Br dxx 146 1.882210 5 Br s
187 -1.888517 5 Br dyy 189 -1.888512 5 Br dzz
11 -1.807008 1 C px 163 -1.505110 5 Br px
Vector 82 Occ=0.000000D+00 E= 3.531473D-01
MO Center= -7.0D-01, 3.6D-05, 1.6D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.179642 1 C s 51 -9.131628 2 Cl s
88 -9.131848 3 Cl s 125 -9.132014 4 Cl s
15 -8.890776 1 C px 11 2.916224 1 C px
53 2.557355 2 Cl py 91 -2.493462 3 Cl pz
160 2.202192 5 Br px 147 2.056285 5 Br s
Vector 83 Occ=0.000000D+00 E= 3.665981D-01
MO Center= -1.0D+00, -3.7D-04, -2.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.782103 1 C s 10 15.313500 1 C s
51 -6.881504 2 Cl s 88 -6.879778 3 Cl s
125 -6.880034 4 Cl s 160 4.279765 5 Br px
6 -4.208718 1 C s 146 -4.021898 5 Br s
35 -2.918155 2 Cl s 72 -2.918757 3 Cl s
Vector 84 Occ=0.000000D+00 E= 3.673288D-01
MO Center= -8.3D-01, 8.8D-02, 2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.772949 1 C py 51 -4.082960 2 Cl s
125 4.002169 4 Cl s 35 1.780422 2 Cl s
109 -1.743230 4 Cl s 128 -1.575111 4 Cl pz
53 1.554056 2 Cl py 12 -1.501773 1 C py
49 -1.476059 2 Cl py 17 -1.430957 1 C pz
Vector 85 Occ=0.000000D+00 E= 3.673312D-01
MO Center= -8.3D-01, -8.7D-02, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.773772 1 C pz 88 4.670309 3 Cl s
125 -2.404883 4 Cl s 51 -2.261178 2 Cl s
72 -2.034126 3 Cl s 91 1.841698 3 Cl pz
87 -1.690196 3 Cl pz 13 -1.502086 1 C pz
16 1.431031 1 C py 127 -1.304859 4 Cl py
Vector 86 Occ=0.000000D+00 E= 3.740602D-01
MO Center= -8.2D-01, -1.5D-02, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.382304 4 Cl s 16 2.979036 1 C py
51 -2.779852 2 Cl s 17 -1.538794 1 C pz
12 -1.375213 1 C py 109 -1.294839 4 Cl s
126 1.207876 4 Cl px 35 1.064111 2 Cl s
52 -0.992637 2 Cl px 122 -0.792268 4 Cl px
Vector 87 Occ=0.000000D+00 E= 3.740620D-01
MO Center= -8.2D-01, 1.5D-02, -5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.554765 3 Cl s 17 2.977724 1 C pz
51 -2.302538 2 Cl s 16 1.538918 1 C py
13 -1.374692 1 C pz 72 -1.361908 3 Cl s
89 1.270396 3 Cl px 125 -1.257979 4 Cl s
35 0.880229 2 Cl s 85 -0.833316 3 Cl px
Vector 88 Occ=0.000000D+00 E= 3.869302D-01
MO Center= -1.1D+00, -4.4D-05, -6.7D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.830223 2 Cl pz 90 0.809669 3 Cl py
50 -0.707484 2 Cl pz 86 -0.689627 3 Cl py
63 0.631251 2 Cl dxz 127 -0.628689 4 Cl py
99 0.615578 3 Cl dxy 128 -0.571735 4 Cl pz
123 0.535742 4 Cl py 124 0.487067 4 Cl pz
Vector 89 Occ=0.000000D+00 E= 3.996299D-01
MO Center= -8.0D-01, -3.1D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.863574 1 C py 86 -1.373235 3 Cl py
51 -1.182824 2 Cl s 123 -0.893821 4 Cl py
161 -0.886204 5 Br py 35 -0.865444 2 Cl s
124 -0.848065 4 Cl pz 12 0.765960 1 C py
48 -0.765661 2 Cl px 125 0.734718 4 Cl s
Vector 90 Occ=0.000000D+00 E= 3.996304D-01
MO Center= -8.0D-01, 3.1D-01, 1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.863624 1 C pz 50 -1.509880 2 Cl pz
88 1.107338 3 Cl s 125 -0.942406 4 Cl s
162 -0.886198 5 Br pz 72 0.810223 3 Cl s
13 0.765897 1 C pz 123 -0.731548 4 Cl py
85 0.715862 3 Cl px 109 -0.689119 4 Cl s
Vector 91 Occ=0.000000D+00 E= 4.044867D-01
MO Center= -9.0D-01, -2.1D-04, -1.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.995420 2 Cl pz 90 0.970793 3 Cl py
50 -0.883981 2 Cl pz 86 -0.862633 3 Cl py
127 -0.753699 4 Cl py 128 -0.685704 4 Cl pz
123 0.669323 4 Cl py 124 0.609280 4 Cl pz
63 -0.565993 2 Cl dxz 99 -0.551817 3 Cl dxy
Vector 92 Occ=0.000000D+00 E= 4.051748D-01
MO Center= -1.6D+00, -1.8D-05, -1.1D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.828227 1 C s 15 -2.994849 1 C px
35 -2.036486 2 Cl s 72 -2.035779 3 Cl s
109 -2.036131 4 Cl s 10 -1.785040 1 C s
51 -1.499124 2 Cl s 88 -1.499344 3 Cl s
125 -1.499457 4 Cl s 147 1.431900 5 Br s
Vector 93 Occ=0.000000D+00 E= 4.262340D-01
MO Center= -1.1D+00, -5.6D-02, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.541529 3 Cl s 125 -2.360600 4 Cl s
51 -2.182220 2 Cl s 72 -1.613843 3 Cl s
87 1.327406 3 Cl pz 13 1.246084 1 C pz
85 1.232742 3 Cl px 162 1.167934 5 Br pz
91 1.020717 3 Cl pz 17 0.901763 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.262355D-01
MO Center= -1.1D+00, 5.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.986164 2 Cl s 125 -3.882214 4 Cl s
35 -1.416094 2 Cl s 109 1.379432 4 Cl s
12 -1.246014 1 C py 49 -1.231388 2 Cl py
161 -1.167832 5 Br py 48 1.081607 2 Cl px
122 -1.053644 4 Cl px 123 -0.947179 4 Cl py
Vector 95 Occ=0.000000D+00 E= 4.483515D-01
MO Center= -6.4D-01, -7.1D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.954564 4 Cl px 86 0.916248 3 Cl py
50 -0.857443 2 Cl pz 126 -0.626135 4 Cl px
48 -0.542040 2 Cl px 201 0.508383 5 Br fxxy
185 -0.487391 5 Br dxy 202 -0.477696 5 Br fxxz
186 0.457973 5 Br dxz 119 -0.454391 4 Cl px
Vector 96 Occ=0.000000D+00 E= 4.483533D-01
MO Center= -6.4D-01, 7.1D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.864117 3 Cl px 48 0.789176 2 Cl px
123 -0.762105 4 Cl py 124 -0.651322 4 Cl pz
89 0.566864 3 Cl px 52 -0.517697 2 Cl px
202 -0.508365 5 Br fxxz 50 -0.486231 2 Cl pz
186 0.487414 5 Br dxz 201 -0.477712 5 Br fxxy
Vector 97 Occ=0.000000D+00 E= 4.653075D-01
MO Center= 1.8D-01, 2.3D-05, -5.1D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.171809 1 C s 147 -15.411036 5 Br s
51 -6.375609 2 Cl s 88 -6.375817 3 Cl s
125 -6.375988 4 Cl s 160 5.630427 5 Br px
35 -5.078066 2 Cl s 72 -5.077962 3 Cl s
109 -5.077664 4 Cl s 15 3.169965 1 C px
Vector 98 Occ=0.000000D+00 E= 4.869863D-01
MO Center= 6.3D-02, 9.4D-02, 5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.198775 4 Cl s 51 5.722533 2 Cl s
109 5.388935 4 Cl s 35 -4.974278 2 Cl s
16 -4.000570 1 C py 108 -2.108892 4 Cl s
34 1.946628 2 Cl s 17 1.589284 1 C pz
161 1.477254 5 Br py 185 -1.379250 5 Br dxy
Vector 99 Occ=0.000000D+00 E= 4.869886D-01
MO Center= 6.3D-02, -9.4D-02, -5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 6.882309 3 Cl s 72 -5.983231 3 Cl s
17 4.000287 1 C pz 51 -3.854174 2 Cl s
35 3.350473 2 Cl s 125 -3.028697 4 Cl s
109 2.632824 4 Cl s 71 2.341453 3 Cl s
16 1.589183 1 C py 103 1.577469 3 Cl dzz
Vector 100 Occ=0.000000D+00 E= 5.653297D-01
MO Center= -8.2D-01, -3.9D-01, -1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.682733 3 Cl s 109 -4.425841 4 Cl s
88 -2.354482 3 Cl s 125 2.224670 4 Cl s
186 1.804352 5 Br dxz 71 -1.670078 3 Cl s
162 -1.655761 5 Br pz 108 1.578468 4 Cl s
91 -1.259060 3 Cl pz 13 1.225546 1 C pz
Vector 101 Occ=0.000000D+00 E= 5.653326D-01
MO Center= -8.2D-01, 3.9D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.258797 2 Cl s 109 -2.852169 4 Cl s
51 -2.642720 2 Cl s 72 -2.407368 3 Cl s
34 -1.875520 2 Cl s 185 -1.804292 5 Br dxy
161 1.655746 5 Br py 125 1.434964 4 Cl s
53 1.352770 2 Cl py 61 -1.242520 2 Cl dxx
Vector 102 Occ=0.000000D+00 E= 5.766494D-01
MO Center= 1.1D+00, -1.4D-02, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 7.124727 3 Cl s 17 6.721422 1 C pz
51 -4.131064 2 Cl s 125 -2.992970 4 Cl s
16 2.849348 1 C py 186 2.231278 5 Br dxz
13 1.809436 1 C pz 72 1.432154 3 Cl s
91 1.223392 3 Cl pz 180 -1.210324 5 Br dxz
Vector 103 Occ=0.000000D+00 E= 5.766501D-01
MO Center= 1.1D+00, 1.4D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.721677 1 C py 125 6.498898 4 Cl s
51 -5.841687 2 Cl s 17 -2.849491 1 C pz
185 2.231295 5 Br dxy 12 1.809512 1 C py
109 1.306592 4 Cl s 188 1.253717 5 Br dyz
179 -1.210311 5 Br dxy 35 -1.174697 2 Cl s
Vector 104 Occ=0.000000D+00 E= 5.919521D-01
MO Center= -2.0D-01, 3.2D-05, -9.9D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.491640 1 C s 51 -10.867679 2 Cl s
88 -10.867622 3 Cl s 125 -10.866496 4 Cl s
147 -8.399611 5 Br s 160 6.126197 5 Br px
10 -3.582975 1 C s 146 -3.484702 5 Br s
35 3.151073 2 Cl s 72 3.150278 3 Cl s
Vector 105 Occ=0.000000D+00 E= 5.972041D-01
MO Center= -8.8D-01, -5.2D-06, -2.7D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.280536 2 Cl pz 86 1.248568 3 Cl py
54 -0.980053 2 Cl pz 123 -0.969385 4 Cl py
90 -0.955580 3 Cl py 124 -0.882181 4 Cl pz
127 0.742565 4 Cl py 128 0.674532 4 Cl pz
65 -0.618679 2 Cl dyz 102 0.554520 3 Cl dyz
Vector 106 Occ=0.000000D+00 E= 5.992549D-01
MO Center= 8.2D-01, -1.3D-01, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.286084 4 Cl s 88 -3.579795 3 Cl s
17 -3.203098 1 C pz 51 -2.700688 2 Cl s
16 2.473499 1 C py 188 1.837551 5 Br dyz
182 -1.716651 5 Br dyz 109 -1.504781 4 Cl s
126 1.509843 4 Cl px 72 0.856767 3 Cl s
Vector 107 Occ=0.000000D+00 E= 5.992572D-01
MO Center= 8.2D-01, 1.3D-01, -1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.697414 2 Cl s 88 -5.186924 3 Cl s
16 -3.203094 1 C py 17 -2.473514 1 C pz
35 -1.363686 2 Cl s 52 1.368543 2 Cl px
72 1.241377 3 Cl s 89 -1.246327 3 Cl px
53 -1.054244 2 Cl py 91 -0.982112 3 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.272576D-01
MO Center= 1.6D+00, 1.6D-05, 3.0D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.635636 1 C s 14 -13.066782 1 C s
51 4.608382 2 Cl s 88 4.607739 3 Cl s
125 4.608257 4 Cl s 6 -3.963047 1 C s
11 3.285849 1 C px 184 -3.238275 5 Br dxx
35 -2.452590 2 Cl s 72 -2.452227 3 Cl s
Vector 109 Occ=0.000000D+00 E= 6.907404D-01
MO Center= -2.1D-01, 4.3D-05, 2.6D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.466315 1 C s 14 12.527218 1 C s
160 10.000550 5 Br px 6 -5.515783 1 C s
184 -4.790937 5 Br dxx 146 -3.629105 5 Br s
147 -3.033954 5 Br s 24 -2.908484 1 C dxx
27 -2.905155 1 C dyy 29 -2.905147 1 C dzz
Vector 110 Occ=0.000000D+00 E= 7.206642D-01
MO Center= 3.4D-01, -4.3D-02, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.707779 4 Cl s 125 -5.512749 4 Cl s
35 -3.800867 2 Cl s 51 3.671023 2 Cl s
16 -3.135267 1 C py 17 2.350649 1 C pz
108 -2.149755 4 Cl s 204 1.968064 5 Br fxyz
72 -1.907043 3 Cl s 88 1.841855 3 Cl s
Vector 111 Occ=0.000000D+00 E= 7.206656D-01
MO Center= 3.4D-01, 4.3D-02, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.489507 3 Cl s 88 -5.302078 3 Cl s
35 -4.396628 2 Cl s 51 4.246275 2 Cl s
17 -3.135191 1 C pz 16 -2.350739 1 C py
71 -2.067527 3 Cl s 91 -1.707933 3 Cl pz
34 1.655867 2 Cl s 53 -1.426267 2 Cl py
Vector 112 Occ=0.000000D+00 E= 7.350887D-01
MO Center= 6.8D-01, -1.1D-05, -1.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -11.798744 1 C s 10 11.529283 1 C s
147 3.271692 5 Br s 51 3.025781 2 Cl s
88 3.026072 3 Cl s 125 3.025838 4 Cl s
6 -2.689268 1 C s 11 2.025497 1 C px
35 -1.951863 2 Cl s 72 -1.952429 3 Cl s
Vector 113 Occ=0.000000D+00 E= 7.433983D-01
MO Center= 1.3D+00, 1.2D-05, 1.5D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 2.007716 5 Br fyyz 208 1.506530 5 Br fyzz
209 -0.669229 5 Br fzzz 206 -0.502212 5 Br fyyy
50 -0.396339 2 Cl pz 86 -0.386442 3 Cl py
123 0.300085 4 Cl py 124 0.272916 4 Cl pz
197 -0.220310 5 Br fyyz 54 0.208425 2 Cl pz
Vector 114 Occ=0.000000D+00 E= 8.037224D-01
MO Center= -9.6D-01, -5.5D-04, -4.6D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.831845 1 C s 35 -8.044241 2 Cl s
72 -8.048876 3 Cl s 109 -8.046783 4 Cl s
14 -5.645440 1 C s 6 -4.300460 1 C s
11 -3.710191 1 C px 146 -2.687653 5 Br s
34 2.574335 2 Cl s 51 2.573419 2 Cl s
Vector 115 Occ=0.000000D+00 E= 8.070413D-01
MO Center= 9.3D-02, -1.1D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.086326 3 Cl s 156 3.043832 5 Br pz
202 -2.293355 5 Br fxxz 109 -2.233380 4 Cl s
35 -1.866895 2 Cl s 71 -1.848232 3 Cl s
153 1.572674 5 Br pz 162 1.316607 5 Br pz
87 1.287675 3 Cl pz 207 -1.281970 5 Br fyyz
Vector 116 Occ=0.000000D+00 E= 8.070453D-01
MO Center= 9.2D-02, 1.1D-01, 2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.652329 2 Cl s 109 -3.433737 4 Cl s
155 -3.043801 5 Br py 201 2.293315 5 Br fxxy
34 -1.650905 2 Cl s 152 -1.572658 5 Br py
108 1.552974 4 Cl s 161 -1.316638 5 Br py
206 1.282092 5 Br fyyy 208 1.282469 5 Br fyzz
Vector 117 Occ=0.000000D+00 E= 8.410843D-01
MO Center= 8.6D-01, 3.7D-05, -1.0D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.654863 1 C s 10 11.731667 1 C s
146 7.388625 5 Br s 147 4.300985 5 Br s
178 -4.249545 5 Br dxx 51 -4.189506 2 Cl s
88 -4.189325 3 Cl s 125 -4.189294 4 Cl s
184 -4.046502 5 Br dxx 145 -3.788056 5 Br s
Vector 118 Occ=0.000000D+00 E= 8.964273D-01
MO Center= 7.0D-01, 2.8D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.805269 2 Cl s 109 -4.065559 4 Cl s
155 3.745038 5 Br py 72 -2.739851 3 Cl s
34 -2.453673 2 Cl s 201 -2.331004 5 Br fxxy
12 -2.244657 1 C py 152 1.936096 5 Br py
204 1.692632 5 Br fxyz 206 -1.644143 5 Br fyyy
Vector 119 Occ=0.000000D+00 E= 8.964290D-01
MO Center= 7.0D-01, -2.8D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.276352 3 Cl s 109 -5.510760 4 Cl s
156 -3.745020 5 Br pz 204 2.816196 5 Br fxyz
202 2.330928 5 Br fxxz 71 -2.263020 3 Cl s
13 2.244621 1 C pz 108 1.986954 4 Cl s
153 -1.936084 5 Br pz 207 1.644183 5 Br fyyz
Vector 120 Occ=0.000000D+00 E= 9.524573D-01
MO Center= 9.9D-01, -3.8D-04, 3.4D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.852066 1 C s 146 -13.720621 5 Br s
147 -10.782144 5 Br s 10 9.129546 1 C s
160 5.509955 5 Br px 154 5.043838 5 Br px
145 3.828142 5 Br s 51 -3.468831 2 Cl s
88 -3.467998 3 Cl s 125 -3.465948 4 Cl s
Vector 121 Occ=0.000000D+00 E= 9.580358D-01
MO Center= 1.3D+00, -2.1D-02, 3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 6.572438 5 Br pz 155 6.305085 5 Br py
162 4.003959 5 Br pz 207 -3.916781 5 Br fyyz
209 -3.916782 5 Br fzzz 161 3.841021 5 Br py
206 -3.757407 5 Br fyyy 208 -3.757464 5 Br fyzz
153 3.469721 5 Br pz 152 3.328580 5 Br py
Vector 122 Occ=0.000000D+00 E= 9.580420D-01
MO Center= 1.3D+00, 2.2D-02, -3.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.572459 5 Br py 156 -6.304947 5 Br pz
161 4.003969 5 Br py 206 -3.916683 5 Br fyyy
208 -3.917102 5 Br fyzz 162 -3.841065 5 Br pz
207 3.757635 5 Br fyyz 209 3.757323 5 Br fzzz
125 -3.467417 4 Cl s 152 3.469727 5 Br py
Vector 123 Occ=0.000000D+00 E= 9.977631D-01
MO Center= -1.4D-01, -2.9D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.565477 1 C py 35 -3.429477 2 Cl s
109 2.110728 4 Cl s 201 -2.113853 5 Br fxxy
185 1.988196 5 Br dxy 16 1.364144 1 C py
72 1.318756 3 Cl s 161 -1.246151 5 Br py
124 -0.871536 4 Cl pz 102 -0.853199 3 Cl dyz
Vector 124 Occ=0.000000D+00 E= 9.977685D-01
MO Center= -1.4D-01, 2.9D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.565590 1 C pz 72 3.198897 3 Cl s
109 -2.741325 4 Cl s 202 -2.114005 5 Br fxxz
186 1.988120 5 Br dxz 17 1.363886 1 C pz
162 -1.245931 5 Br pz 65 1.046882 2 Cl dyz
50 -0.868985 2 Cl pz 123 -0.865042 4 Cl py
Vector 125 Occ=0.000000D+00 E= 1.061897D+00
MO Center= 9.3D-01, 1.8D-05, -1.3D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.871071 1 C s 160 12.412193 5 Br px
51 -8.720540 2 Cl s 88 -8.720417 3 Cl s
125 -8.720379 4 Cl s 147 -8.408780 5 Br s
154 7.846473 5 Br px 203 -7.324162 5 Br fxyy
205 -7.324196 5 Br fxzz 184 -5.131600 5 Br dxx
Vector 126 Occ=0.000000D+00 E= 1.116345D+00
MO Center= 4.0D-01, 1.3D-05, 1.3D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.305911 1 C s 154 4.211277 5 Br px
11 3.876035 1 C px 51 -3.570212 2 Cl s
88 -3.570210 3 Cl s 125 -3.570158 4 Cl s
146 -3.329773 5 Br s 15 -2.572329 1 C px
10 -2.526890 1 C s 151 2.198066 5 Br px
Vector 127 Occ=0.000000D+00 E= 1.159295D+00
MO Center= 3.0D-01, 4.2D-03, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -3.869900 5 Br fxxz 13 3.631638 1 C pz
201 -2.517658 5 Br fxxy 12 2.362822 1 C py
156 2.344973 5 Br pz 72 2.024425 3 Cl s
155 1.525570 5 Br py 35 -1.493315 2 Cl s
26 1.354956 1 C dxz 153 1.263223 5 Br pz
Vector 128 Occ=0.000000D+00 E= 1.159296D+00
MO Center= 3.0D-01, -4.1D-03, 1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.869905 5 Br fxxy 12 3.632040 1 C py
202 2.517702 5 Br fxxz 28 2.394641 1 C dyz
13 -2.362802 1 C pz 155 2.345067 5 Br py
109 2.031246 4 Cl s 156 -1.525672 5 Br pz
35 -1.475895 2 Cl s 25 1.354824 1 C dxy
Vector 129 Occ=0.000000D+00 E= 1.217819D+00
MO Center= -2.7D-01, -2.6D-02, -4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.370180 3 Cl s 13 3.334161 1 C pz
26 -3.042684 1 C dxz 109 -2.511676 4 Cl s
88 -2.322559 3 Cl s 17 -2.014522 1 C pz
35 -1.858679 2 Cl s 202 1.836564 5 Br fxxz
28 -1.821636 1 C dyz 87 1.356235 3 Cl pz
Vector 130 Occ=0.000000D+00 E= 1.217824D+00
MO Center= -2.7D-01, 2.6D-02, 4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.973229 2 Cl s 109 -3.596153 4 Cl s
12 -3.334187 1 C py 25 3.042843 1 C dxy
28 -2.144885 1 C dyz 51 -2.111736 2 Cl s
16 2.014461 1 C py 125 1.911077 4 Cl s
201 -1.836708 5 Br fxxy 49 -1.244763 2 Cl py
Vector 131 Occ=0.000000D+00 E= 1.287410D+00
MO Center= 5.2D-01, 2.1D-05, 1.9D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.028610 1 C s 11 7.815913 1 C px
178 -5.965101 5 Br dxx 200 4.602640 5 Br fxxx
160 3.655659 5 Br px 15 -3.579520 1 C px
184 -3.418996 5 Br dxx 146 2.572015 5 Br s
181 -2.410327 5 Br dyy 183 -2.410330 5 Br dzz
Vector 132 Occ=0.000000D+00 E= 1.465660D+00
MO Center= -4.7D-01, -1.6D-06, -2.0D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.430889 1 C s 14 -13.155506 1 C s
146 -9.957212 5 Br s 6 -5.480900 1 C s
27 -5.049800 1 C dyy 29 -5.049726 1 C dzz
24 -4.994427 1 C dxx 178 3.513891 5 Br dxx
51 3.094746 2 Cl s 88 3.094678 3 Cl s
Vector 133 Occ=0.000000D+00 E= 1.682385D+00
MO Center= -9.7D-01, -8.2D-01, -2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.344582 3 Cl s 109 -11.164898 4 Cl s
88 -3.851388 3 Cl s 125 3.790522 4 Cl s
98 -3.617524 3 Cl dxx 103 -3.621501 3 Cl dzz
101 -3.600474 3 Cl dyy 135 3.560281 4 Cl dxx
138 3.576389 4 Cl dyy 140 3.531215 4 Cl dzz
Vector 134 Occ=0.000000D+00 E= 1.682391D+00
MO Center= -9.7D-01, 8.2D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 12.995999 2 Cl s 109 -6.651813 4 Cl s
72 -6.343969 3 Cl s 51 -4.412263 2 Cl s
64 -4.167764 2 Cl dyy 61 -4.144135 2 Cl dxx
66 -4.105465 2 Cl dzz 125 2.258355 4 Cl s
88 2.153687 3 Cl s 140 2.161543 4 Cl dzz
Vector 135 Occ=0.000000D+00 E= 1.701279D+00
MO Center= -1.5D-01, -5.2D-05, 2.4D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 39.395657 5 Br s 145 -11.909482 5 Br s
181 -11.267248 5 Br dyy 183 -11.267251 5 Br dzz
178 -10.676117 5 Br dxx 10 9.259150 1 C s
35 -7.111253 2 Cl s 72 -7.109777 3 Cl s
109 -7.112763 4 Cl s 14 -6.417841 1 C s
Vector 136 Occ=0.000000D+00 E= 1.829700D+00
MO Center= 1.0D+00, 4.9D-07, 4.9D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 56.423795 5 Br s 145 -17.411808 5 Br s
178 -16.621176 5 Br dxx 181 -16.125504 5 Br dyy
183 -16.125526 5 Br dzz 147 11.690948 5 Br s
187 -9.198116 5 Br dyy 189 -9.198103 5 Br dzz
184 -8.572110 5 Br dxx 10 -7.256749 1 C s
Vector 137 Occ=0.000000D+00 E= 1.898090D+00
MO Center= 1.3D+00, 4.0D-02, -1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.144732 2 Cl s 51 -2.053774 2 Cl s
193 -1.678179 5 Br fxyy 195 1.678262 5 Br fxzz
72 -1.647386 3 Cl s 88 1.577526 3 Cl s
203 1.239265 5 Br fxyy 205 -1.239239 5 Br fxzz
181 -1.096041 5 Br dyy 183 1.095573 5 Br dzz
Vector 138 Occ=0.000000D+00 E= 1.898091D+00
MO Center= 1.3D+00, -3.9D-02, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.356523 5 Br fxyz 204 -2.478568 5 Br fxyz
109 2.189330 4 Cl s 182 2.191588 5 Br dyz
125 -2.096484 4 Cl s 176 -2.105299 5 Br dyz
72 -1.525379 3 Cl s 88 1.460580 3 Cl s
188 -0.975811 5 Br dyz 17 0.948438 1 C pz
Vector 139 Occ=0.000000D+00 E= 1.921172D+00
MO Center= 1.5D+00, -2.9D-06, 2.7D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.729396 5 Br fyyz 198 2.048247 5 Br fyzz
207 -1.829213 5 Br fyyz 208 -1.372694 5 Br fyzz
199 -0.909924 5 Br fzzz 196 -0.682816 5 Br fyyy
209 0.609614 5 Br fzzz 206 0.457484 5 Br fyyy
57 0.145786 2 Cl dxz 93 0.142136 3 Cl dxy
Vector 140 Occ=0.000000D+00 E= 1.942507D+00
MO Center= 1.4D+00, 1.8D-05, 1.1D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.798804 1 C s 147 -3.091097 5 Br s
198 2.677944 5 Br fyzz 10 2.276439 1 C s
146 -2.151896 5 Br s 197 -2.009624 5 Br fyyz
51 -1.933775 2 Cl s 88 -1.933721 3 Cl s
125 -1.934039 4 Cl s 208 -1.874201 5 Br fyzz
Vector 141 Occ=0.000000D+00 E= 1.956059D+00
MO Center= 1.5D+00, 6.8D-02, -7.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.896819 2 Cl s 88 -3.818406 3 Cl s
16 -2.985303 1 C py 17 -2.621752 1 C pz
155 -1.894812 5 Br py 193 -1.696123 5 Br fxyy
195 1.696115 5 Br fxzz 156 -1.664069 5 Br pz
179 1.288500 5 Br dxy 203 1.259698 5 Br fxyy
Vector 142 Occ=0.000000D+00 E= 1.956061D+00
MO Center= 1.5D+00, -6.8D-02, 7.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.454416 4 Cl s 194 3.392271 5 Br fxyz
17 -2.985304 1 C pz 16 2.621877 1 C py
204 -2.519451 5 Br fxyz 88 -2.294879 3 Cl s
51 -2.159810 2 Cl s 156 -1.894570 5 Br pz
182 -1.778940 5 Br dyz 155 1.663787 5 Br py
Vector 143 Occ=0.000000D+00 E= 1.980065D+00
MO Center= 1.2D+00, 4.0D-03, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -3.283708 5 Br fxxz 192 3.043968 5 Br fxxz
72 1.571232 3 Cl s 13 1.453633 1 C pz
201 -1.200499 5 Br fxxy 191 1.112945 5 Br fxxy
197 -0.945898 5 Br fyyz 199 -0.945840 5 Br fzzz
35 -0.842248 2 Cl s 180 0.845313 5 Br dxz
Vector 144 Occ=0.000000D+00 E= 1.980067D+00
MO Center= 1.2D+00, -4.0D-03, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.283708 5 Br fxxy 191 3.043928 5 Br fxxy
12 1.453710 1 C py 109 1.393572 4 Cl s
35 -1.328358 2 Cl s 202 1.200611 5 Br fxxz
192 -1.112842 5 Br fxxz 194 1.005493 5 Br fxyz
196 -0.945873 5 Br fyyy 198 -0.945864 5 Br fyzz
Vector 145 Occ=0.000000D+00 E= 2.001458D+00
MO Center= 1.2D+00, 1.3D-03, 1.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.755038 5 Br pz 153 2.741811 5 Br pz
180 -2.727412 5 Br dxz 174 2.200074 5 Br dxz
194 1.749386 5 Br fxyz 159 -1.565901 5 Br pz
197 -1.526698 5 Br fyyz 199 -1.526729 5 Br fzzz
186 1.480881 5 Br dxz 202 -1.393335 5 Br fxxz
Vector 146 Occ=0.000000D+00 E= 2.001461D+00
MO Center= 1.2D+00, -1.3D-03, -1.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.755057 5 Br py 152 2.741823 5 Br py
179 -2.727394 5 Br dxy 173 2.200051 5 Br dxy
194 -1.589466 5 Br fxyz 158 -1.565909 5 Br py
196 -1.526737 5 Br fyyy 198 -1.526728 5 Br fyzz
185 1.480881 5 Br dxy 201 -1.393370 5 Br fxxy
Vector 147 Occ=0.000000D+00 E= 2.060884D+00
MO Center= 1.3D+00, 1.5D-05, 1.7D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.466924 5 Br s 178 -5.211650 5 Br dxx
147 4.834584 5 Br s 14 4.419948 1 C s
145 -2.967987 5 Br s 154 2.966240 5 Br px
10 -2.779018 1 C s 51 -2.499809 2 Cl s
88 -2.499755 3 Cl s 125 -2.499801 4 Cl s
Vector 148 Occ=0.000000D+00 E= 2.094881D+00
MO Center= 4.1D-01, 1.0D-05, 2.5D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.386355 5 Br s 10 -7.252431 1 C s
14 -6.329095 1 C s 181 -5.661317 5 Br dyy
183 -5.661310 5 Br dzz 145 -5.582984 5 Br s
147 3.865494 5 Br s 178 -3.868968 5 Br dxx
160 -3.351786 5 Br px 187 -2.798234 5 Br dyy
Vector 149 Occ=0.000000D+00 E= 2.155186D+00
MO Center= -9.8D-01, -3.0D-05, 4.2D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.190019 2 Cl pz 83 -1.160252 3 Cl py
44 1.091745 2 Cl pz 80 1.064437 3 Cl py
120 0.900924 4 Cl py 50 0.877876 2 Cl pz
86 0.855919 3 Cl py 117 -0.826522 4 Cl py
121 0.819690 4 Cl pz 118 -0.751995 4 Cl pz
Vector 150 Occ=0.000000D+00 E= 2.170256D+00
MO Center= -8.9D-01, -2.5D-01, -9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.164466 5 Br pz 153 2.384750 5 Br pz
202 -1.440697 5 Br fxxz 159 -1.393660 5 Br pz
192 -1.396737 5 Br fxxz 207 -1.366164 5 Br fyyz
209 -1.366182 5 Br fzzz 84 -1.128787 3 Cl pz
197 -1.118183 5 Br fyyz 199 -1.118157 5 Br fzzz
Vector 151 Occ=0.000000D+00 E= 2.170257D+00
MO Center= -8.9D-01, 2.5D-01, 9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.164590 5 Br py 152 2.384821 5 Br py
201 -1.440730 5 Br fxxy 158 -1.393702 5 Br py
191 -1.396792 5 Br fxxy 206 -1.366227 5 Br fyyy
208 -1.366228 5 Br fyzz 46 -1.160004 2 Cl py
196 -1.118195 5 Br fyyy 198 -1.118195 5 Br fyzz
Vector 152 Occ=0.000000D+00 E= 2.184983D+00
MO Center= -1.4D-01, -1.6D-05, -4.3D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.976371 1 C s 154 11.737249 5 Br px
146 -11.152332 5 Br s 151 6.714739 5 Br px
147 -6.031966 5 Br s 160 5.741369 5 Br px
203 -5.625661 5 Br fxyy 205 -5.625606 5 Br fxzz
190 -4.020606 5 Br fxxx 157 -3.992457 5 Br px
Vector 153 Occ=0.000000D+00 E= 2.217251D+00
MO Center= -8.7D-01, -1.5D-01, 5.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.118401 5 Br pz 155 2.792846 5 Br py
153 2.359592 5 Br pz 152 1.600130 5 Br py
202 -1.565243 5 Br fxxz 159 -1.380585 5 Br pz
207 -1.300155 5 Br fyyz 209 -1.300161 5 Br fzzz
192 -1.158216 5 Br fxxz 197 -1.152198 5 Br fyyz
Vector 154 Occ=0.000000D+00 E= 2.217253D+00
MO Center= -8.7D-01, 1.5D-01, -5.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.119119 5 Br py 156 -2.792298 5 Br pz
152 2.360002 5 Br py 153 -1.599816 5 Br pz
201 -1.565464 5 Br fxxy 158 -1.380825 5 Br py
206 -1.300423 5 Br fyyy 208 -1.300406 5 Br fyzz
83 1.266817 3 Cl py 191 -1.158479 5 Br fxxy
Vector 155 Occ=0.000000D+00 E= 2.270470D+00
MO Center= 2.3D-01, 7.4D-02, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 12.201223 5 Br pz 155 11.425124 5 Br py
153 6.985548 5 Br pz 152 6.541209 5 Br py
207 -4.304947 5 Br fyyz 209 -4.304803 5 Br fzzz
159 -4.138722 5 Br pz 206 -4.030982 5 Br fyyy
208 -4.031101 5 Br fyzz 192 -3.972478 5 Br fxxz
Vector 156 Occ=0.000000D+00 E= 2.270473D+00
MO Center= 2.3D-01, -7.4D-02, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.201305 5 Br py 156 -11.423579 5 Br pz
152 6.985591 5 Br py 153 -6.540321 5 Br pz
206 -4.304869 5 Br fyyy 208 -4.304888 5 Br fyzz
158 -4.138741 5 Br py 207 4.030485 5 Br fyyz
209 4.030498 5 Br fzzz 191 -3.972523 5 Br fxxy
Vector 157 Occ=0.000000D+00 E= 2.273496D+00
MO Center= -9.9D-01, 3.8D-05, 8.6D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.065487 2 Cl dxz 93 1.038810 3 Cl dxy
130 -0.806551 4 Cl dxy 131 -0.733843 4 Cl dxz
63 -0.711410 2 Cl dxz 99 -0.693583 3 Cl dxy
136 0.538525 4 Cl dxy 137 0.489978 4 Cl dxz
197 -0.430135 5 Br fyyz 207 0.398380 5 Br fyyz
Vector 158 Occ=0.000000D+00 E= 2.291948D+00
MO Center= -8.7D-01, -1.6D-01, 6.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.174951 5 Br py 156 -3.379340 5 Br pz
152 2.965592 5 Br py 153 -1.936586 5 Br pz
206 -1.882739 5 Br fyyy 208 -1.882758 5 Br fyzz
158 -1.766435 5 Br py 125 -1.706277 4 Cl s
191 -1.660886 5 Br fxxy 16 -1.598593 1 C py
Vector 159 Occ=0.000000D+00 E= 2.291949D+00
MO Center= -8.7D-01, 1.6D-01, -6.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 5.174664 5 Br pz 155 3.379753 5 Br py
153 2.965428 5 Br pz 152 1.936825 5 Br py
207 -1.882620 5 Br fyyz 209 -1.882644 5 Br fzzz
159 -1.766340 5 Br pz 88 -1.698986 3 Cl s
192 -1.660777 5 Br fxxz 17 -1.598516 1 C pz
Vector 160 Occ=0.000000D+00 E= 2.316686D+00
MO Center= 1.7D-01, 3.7D-01, -2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.908868 5 Br py 156 9.631766 5 Br pz
152 8.554453 5 Br py 153 5.526543 5 Br pz
158 -5.067843 5 Br py 206 -4.955941 5 Br fyyy
208 -4.955930 5 Br fyzz 201 -4.902644 5 Br fxxy
196 -4.188575 5 Br fyyy 198 -4.188588 5 Br fyzz
Vector 161 Occ=0.000000D+00 E= 2.316689D+00
MO Center= 1.7D-01, -3.7D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.910730 5 Br pz 155 -9.632194 5 Br py
153 8.555518 5 Br pz 152 -5.526784 5 Br py
159 -5.068475 5 Br pz 207 -4.956603 5 Br fyyz
209 -4.956615 5 Br fzzz 202 -4.903215 5 Br fxxz
197 -4.189088 5 Br fyyz 199 -4.189076 5 Br fzzz
Vector 162 Occ=0.000000D+00 E= 2.335602D+00
MO Center= -8.4D-01, 4.5D-01, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.443305 5 Br pz 57 1.316721 2 Cl dxz
192 -1.080766 5 Br fxxz 63 -1.010847 2 Cl dxz
88 0.928335 3 Cl s 153 0.815188 5 Br pz
84 -0.779710 3 Cl pz 207 -0.739067 5 Br fyyz
209 -0.739084 5 Br fzzz 194 0.733396 5 Br fxyz
Vector 163 Occ=0.000000D+00 E= 2.335604D+00
MO Center= -8.4D-01, -4.5D-01, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.443089 5 Br py 93 1.269732 3 Cl dxy
191 -1.080664 5 Br fxxy 99 -0.976765 3 Cl dxy
51 -0.942019 2 Cl s 46 -0.818758 2 Cl py
152 0.815063 5 Br py 130 0.796278 4 Cl dxy
206 -0.738986 5 Br fyyy 208 -0.738995 5 Br fyzz
Vector 164 Occ=0.000000D+00 E= 2.363690D+00
MO Center= -8.2D-01, 2.3D-05, 5.3D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.755519 1 C s 10 7.394936 1 C s
160 6.263756 5 Br px 154 5.611312 5 Br px
51 -4.326346 2 Cl s 88 -4.326163 3 Cl s
125 -4.326293 4 Cl s 203 -3.379566 5 Br fxyy
205 -3.379602 5 Br fxzz 151 3.242267 5 Br px
Vector 165 Occ=0.000000D+00 E= 2.438926D+00
MO Center= -4.8D-01, 2.9D-05, 4.3D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 13.351443 5 Br px 14 9.958500 1 C s
151 7.685704 5 Br px 146 7.274345 5 Br s
160 6.220358 5 Br px 203 -5.456081 5 Br fxyy
205 -5.456059 5 Br fxzz 157 -4.707654 5 Br px
200 -4.291039 5 Br fxxx 190 -3.833899 5 Br fxxx
Vector 166 Occ=0.000000D+00 E= 2.459797D+00
MO Center= -1.0D+00, -5.8D-05, -1.9D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.994195 2 Cl dyz 96 -0.891180 3 Cl dyz
65 -0.827482 2 Cl dyz 102 0.741734 3 Cl dyz
132 0.544268 4 Cl dyy 134 -0.544292 4 Cl dzz
50 0.478104 2 Cl pz 86 0.466195 3 Cl py
138 -0.453060 4 Cl dyy 140 0.452970 4 Cl dzz
Vector 167 Occ=0.000000D+00 E= 2.508170D+00
MO Center= -8.2D-01, -6.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.969359 5 Br pz 109 -1.688804 4 Cl s
72 1.355780 3 Cl s 202 -1.263111 5 Br fxxz
153 1.120635 5 Br pz 135 1.111485 4 Cl dxx
204 -1.029850 5 Br fxyz 98 -0.892305 3 Cl dxx
194 0.881325 5 Br fxyz 155 -0.836845 5 Br py
Vector 168 Occ=0.000000D+00 E= 2.508172D+00
MO Center= -8.2D-01, 6.4D-01, -1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.969134 5 Br py 35 -1.757774 2 Cl s
201 -1.263001 5 Br fxxy 72 1.167328 3 Cl s
61 1.156886 2 Cl dxx 152 1.120505 5 Br py
156 0.837015 5 Br pz 98 -0.768270 3 Cl dxx
196 -0.732394 5 Br fyyy 198 -0.732384 5 Br fyzz
Vector 169 Occ=0.000000D+00 E= 2.528700D+00
MO Center= -9.6D-02, 1.9D-05, 4.0D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 28.056731 5 Br s 154 11.287328 5 Br px
145 -8.123827 5 Br s 181 -7.818132 5 Br dyy
183 -7.818125 5 Br dzz 10 -7.464251 1 C s
151 6.469621 5 Br px 200 -5.771402 5 Br fxxx
14 5.632882 1 C s 178 -5.550151 5 Br dxx
Vector 170 Occ=0.000000D+00 E= 2.566411D+00
MO Center= -8.1D-01, -2.9D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.950695 3 Cl s 156 -3.935832 5 Br pz
109 -3.134533 4 Cl s 202 2.526702 5 Br fxxz
153 -2.245638 5 Br pz 101 -1.519742 3 Cl dyy
197 1.282642 5 Br fyyz 199 1.282640 5 Br fzzz
159 1.268562 5 Br pz 138 1.155698 4 Cl dyy
Vector 171 Occ=0.000000D+00 E= 2.566414D+00
MO Center= -8.1D-01, 2.9D-01, 2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.090159 2 Cl s 155 3.935981 5 Br py
109 -2.751743 4 Cl s 201 -2.526884 5 Br fxxy
152 2.245721 5 Br py 66 -1.571740 2 Cl dzz
72 -1.338563 3 Cl s 196 -1.282711 5 Br fyyy
198 -1.282704 5 Br fyzz 158 -1.268606 5 Br py
Vector 172 Occ=0.000000D+00 E= 2.652188D+00
MO Center= -6.3D-01, 3.5D-02, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.799726 3 Cl s 13 4.247172 1 C pz
35 -2.487926 2 Cl s 109 -2.311750 4 Cl s
202 -1.487519 5 Br fxxz 12 1.455663 1 C py
156 1.250814 5 Br pz 84 1.075798 3 Cl pz
9 -0.993098 1 C pz 71 -0.939662 3 Cl s
Vector 173 Occ=0.000000D+00 E= 2.652201D+00
MO Center= -6.3D-01, -3.5D-02, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.247284 1 C py 109 4.208123 4 Cl s
35 -4.106267 2 Cl s 201 -1.487234 5 Br fxxy
13 -1.455728 1 C pz 155 1.250303 5 Br py
8 -0.993011 1 C py 102 -0.956158 3 Cl dyz
121 -0.914982 4 Cl pz 46 0.877892 2 Cl py
Vector 174 Occ=0.000000D+00 E= 2.655785D+00
MO Center= 3.7D-03, 1.9D-04, -1.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 19.479664 5 Br s 154 16.034055 5 Br px
14 14.182145 1 C s 151 9.189799 5 Br px
145 -6.555474 5 Br s 200 -6.241521 5 Br fxxx
181 -6.183864 5 Br dyy 183 -6.183900 5 Br dzz
157 -5.459086 5 Br px 178 -5.343495 5 Br dxx
Vector 175 Occ=0.000000D+00 E= 2.860892D+00
MO Center= -7.7D-01, 3.5D-05, 6.7D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 5.057263 5 Br px 10 4.878425 1 C s
151 2.898005 5 Br px 14 2.192162 1 C s
160 2.142398 5 Br px 203 -1.855883 5 Br fxyy
205 -1.855849 5 Br fxzz 35 -1.781419 2 Cl s
72 -1.780876 3 Cl s 109 -1.781273 4 Cl s
Vector 176 Occ=0.000000D+00 E= 3.156437D+00
MO Center= -5.6D-01, -6.5D-05, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.835769 1 C pz 84 2.272165 3 Cl pz
72 1.946688 3 Cl s 26 -1.626205 1 C dxz
9 1.575439 1 C pz 46 1.535405 2 Cl py
12 1.416499 1 C py 35 -1.235313 2 Cl s
103 1.133279 3 Cl dzz 81 -1.047476 3 Cl pz
Vector 177 Occ=0.000000D+00 E= 3.156445D+00
MO Center= -5.6D-01, 6.4D-05, 1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.835817 1 C py 28 2.042129 1 C dyz
109 1.837199 4 Cl s 46 1.765813 2 Cl py
121 -1.751915 4 Cl pz 25 -1.626288 1 C dxy
8 1.575537 1 C py 35 -1.534492 2 Cl s
13 -1.416576 1 C pz 120 1.390801 4 Cl py
Vector 178 Occ=0.000000D+00 E= 3.284728D+00
MO Center= -3.3D-01, 1.2D-05, 2.6D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 7.497051 5 Br px 151 4.160863 5 Br px
11 3.493202 1 C px 146 -2.799794 5 Br s
178 -2.756933 5 Br dxx 193 -2.618862 5 Br fxyy
195 -2.618861 5 Br fxzz 7 2.514546 1 C px
24 2.488547 1 C dxx 14 2.056213 1 C s
Vector 179 Occ=0.000000D+00 E= 3.442794D+00
MO Center= -4.1D-01, -7.8D-03, -1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.687352 1 C dxz 20 -1.478038 1 C dxz
28 -1.295487 1 C dyz 22 0.998224 1 C dyz
180 0.999562 5 Br dxz 202 -0.975315 5 Br fxxz
13 0.925595 1 C pz 27 0.713776 1 C dyy
29 -0.713816 1 C dzz 21 -0.549936 1 C dyy
Vector 180 Occ=0.000000D+00 E= 3.442795D+00
MO Center= -4.1D-01, 7.8D-03, 1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.686785 1 C dxy 19 -1.477397 1 C dxy
28 1.428082 1 C dyz 22 -1.100594 1 C dyz
179 0.999413 5 Br dxy 201 -0.975352 5 Br fxxy
12 0.925595 1 C py 27 0.647885 1 C dyy
29 -0.647850 1 C dzz 21 -0.499281 1 C dyy
Vector 181 Occ=0.000000D+00 E= 3.456507D+00
MO Center= -4.8D-01, 3.8D-02, 6.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.428910 5 Br py 19 1.367746 1 C dxy
51 1.310443 2 Cl s 25 -1.216141 1 C dxy
125 -1.134647 4 Cl s 22 -1.071941 1 C dyz
16 -0.869004 1 C py 34 -0.836942 2 Cl s
28 0.779215 1 C dyz 152 0.781501 5 Br py
Vector 182 Occ=0.000000D+00 E= 3.456512D+00
MO Center= -4.8D-01, -3.8D-02, -6.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.428815 5 Br pz 88 -1.411622 3 Cl s
20 1.367064 1 C dxz 26 -1.215409 1 C dxz
22 0.983021 1 C dyz 71 0.901415 3 Cl s
17 -0.869194 1 C pz 125 0.858068 4 Cl s
72 0.814068 3 Cl s 153 0.781454 5 Br pz
Vector 183 Occ=0.000000D+00 E= 3.489555D+00
MO Center= -3.4D-01, 9.7D-06, 2.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.979768 5 Br s 154 4.905198 5 Br px
10 -4.283584 1 C s 151 2.799715 5 Br px
11 -2.478252 1 C px 200 -2.376711 5 Br fxxx
203 -2.008693 5 Br fxyy 205 -2.008651 5 Br fxzz
14 1.920623 1 C s 193 -1.902867 5 Br fxyy
Vector 184 Occ=0.000000D+00 E= 4.289559D+00
MO Center= 3.4D-01, 8.7D-06, 1.6D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 12.101866 5 Br px 151 6.505722 5 Br px
145 -5.063119 5 Br s 143 4.673816 5 Br s
190 -4.270763 5 Br fxxx 193 -4.168972 5 Br fxyy
195 -4.168969 5 Br fxzz 35 4.060748 2 Cl s
72 4.060722 3 Cl s 109 4.060742 4 Cl s
Vector 185 Occ=0.000000D+00 E= 4.387422D+00
MO Center= 1.0D+00, -1.1D-01, 1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -26.099981 5 Br pz 155 25.593012 5 Br py
153 -13.993388 5 Br pz 152 13.721578 5 Br py
192 9.311683 5 Br fxxz 197 9.348351 5 Br fyyz
199 9.348351 5 Br fzzz 191 -9.130817 5 Br fxxy
196 -9.166772 5 Br fyyy 198 -9.166769 5 Br fyzz
Vector 186 Occ=0.000000D+00 E= 4.387441D+00
MO Center= 1.0D+00, 1.1D-01, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.098640 5 Br py 156 25.590320 5 Br pz
152 13.992670 5 Br py 153 13.720138 5 Br pz
191 -9.311196 5 Br fxxy 196 -9.347872 5 Br fyyy
198 -9.347877 5 Br fyzz 192 -9.129833 5 Br fxxz
197 -9.165806 5 Br fyyz 199 -9.165800 5 Br fzzz
Vector 187 Occ=0.000000D+00 E= 4.444481D+00
MO Center= -9.2D-02, -9.5D-05, -4.2D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 9.828049 5 Br px 35 -5.814571 2 Cl s
72 -5.817404 3 Cl s 109 -5.814361 4 Cl s
151 5.238450 5 Br px 146 -4.818136 5 Br s
10 4.771289 1 C s 147 -4.758441 5 Br s
190 -3.654712 5 Br fxxx 143 3.562534 5 Br s
Vector 188 Occ=0.000000D+00 E= 4.452682D+00
MO Center= -4.8D-01, -6.7D-01, 5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 17.440936 5 Br pz 153 9.348832 5 Br pz
109 7.762003 4 Cl s 155 -6.580076 5 Br py
72 -6.541670 3 Cl s 192 -6.282952 5 Br fxxz
197 -6.245038 5 Br fyyz 199 -6.245048 5 Br fzzz
108 4.562267 4 Cl s 202 -4.475073 5 Br fxxz
Vector 189 Occ=0.000000D+00 E= 4.452692D+00
MO Center= -4.8D-01, 6.7D-01, -5.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.441121 5 Br py 152 9.348932 5 Br py
35 8.259014 2 Cl s 156 6.586114 5 Br pz
191 -6.283009 5 Br fxxy 196 -6.245111 5 Br fyyy
198 -6.245119 5 Br fyzz 72 -5.181994 3 Cl s
34 4.854383 2 Cl s 201 -4.475120 5 Br fxxy
Vector 190 Occ=0.000000D+00 E= 4.688563D+00
MO Center= 1.7D+00, 1.4D-05, 1.4D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 47.831611 5 Br px 151 25.869010 5 Br px
14 21.924512 1 C s 190 -16.551935 5 Br fxxx
193 -16.630281 5 Br fxyy 195 -16.630281 5 Br fxzz
146 14.084444 5 Br s 200 -13.660217 5 Br fxxx
203 -13.712166 5 Br fxyy 205 -13.712169 5 Br fxzz
Vector 191 Occ=0.000000D+00 E= 8.550223D+00
MO Center= -4.2D-01, 1.1D-05, 2.5D-05, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.857784 1 C s 6 5.539416 1 C s
14 -5.071443 1 C s 18 -3.196399 1 C dxx
21 -3.198581 1 C dyy 23 -3.198580 1 C dzz
27 -3.174655 1 C dyy 29 -3.174650 1 C dzz
24 -3.139473 1 C dxx 2 -1.805821 1 C s
Vector 192 Occ=0.000000D+00 E= 9.500786D+00
MO Center= 1.5D+00, 1.5D-05, 1.7D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 47.517832 5 Br s 146 37.943239 5 Br s
143 37.065671 5 Br s 145 -20.276360 5 Br s
178 -18.553181 5 Br dxx 181 -17.681262 5 Br dyy
183 -17.681262 5 Br dzz 175 -13.337278 5 Br dyy
177 -13.337279 5 Br dzz 172 -13.098009 5 Br dxx
Vector 193 Occ=0.000000D+00 E= 1.409493D+01
MO Center= -1.0D+00, 1.3D-04, 1.7D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.043828 2 Cl s 72 3.043189 3 Cl s
109 3.043627 4 Cl s 34 2.791655 2 Cl s
71 2.791082 3 Cl s 108 2.791465 4 Cl s
32 -1.812114 2 Cl s 69 -1.811741 3 Cl s
106 -1.811991 4 Cl s 10 -1.592759 1 C s
Vector 194 Occ=0.000000D+00 E= 1.413387D+01
MO Center= -1.0D+00, 8.3D-02, 8.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.763537 4 Cl s 108 3.674853 4 Cl s
35 -3.331358 2 Cl s 34 -3.252854 2 Cl s
106 -2.343472 4 Cl s 32 2.074361 2 Cl s
129 -1.962131 4 Cl dxx 132 -1.964752 4 Cl dyy
134 -1.964570 4 Cl dzz 55 1.736811 2 Cl dxx
Vector 195 Occ=0.000000D+00 E= 1.413387D+01
MO Center= -1.0D+00, -8.3D-02, -8.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.096442 3 Cl s 71 3.999954 3 Cl s
69 -2.550788 3 Cl s 35 -2.422059 2 Cl s
34 -2.364990 2 Cl s 92 -2.135709 3 Cl dxx
95 -2.135375 3 Cl dyy 97 -2.141551 3 Cl dzz
98 -1.666911 3 Cl dxx 109 -1.673668 4 Cl s
Vector 196 Occ=0.000000D+00 E= 2.565176D+01
MO Center= -1.0D+00, -9.7D-05, -5.5D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.943731 2 Cl pz 38 1.925662 2 Cl pz
77 1.895340 3 Cl py 74 1.877721 3 Cl py
114 -1.471555 4 Cl py 111 -1.457876 4 Cl py
44 -1.370891 2 Cl pz 80 -1.336760 3 Cl py
115 -1.338903 4 Cl pz 112 -1.326456 4 Cl pz
Vector 197 Occ=0.000000D+00 E= 2.568960D+01
MO Center= -1.0D+00, -3.2D-02, -2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.906273 2 Cl pz 38 1.889258 2 Cl pz
115 1.572957 4 Cl pz 112 1.558923 4 Cl pz
76 -1.542307 3 Cl px 73 -1.528525 3 Cl px
44 -1.348410 2 Cl pz 78 1.315448 3 Cl pz
75 1.303715 3 Cl pz 113 1.167293 4 Cl px
Vector 198 Occ=0.000000D+00 E= 2.568961D+01
MO Center= -1.0D+00, 3.2D-02, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.880926 3 Cl py 74 1.864137 3 Cl py
114 1.623471 4 Cl py 111 1.608985 4 Cl py
39 1.564358 2 Cl px 36 1.550379 2 Cl px
80 -1.330494 3 Cl py 40 1.290281 2 Cl py
37 1.278773 2 Cl py 117 -1.148529 4 Cl py
Vector 199 Occ=0.000000D+00 E= 2.581073D+01
MO Center= -1.0D+00, -3.3D-05, -1.1D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.947764 2 Cl px 76 1.947986 3 Cl px
113 1.947771 4 Cl px 36 1.932595 2 Cl px
73 1.932816 3 Cl px 110 1.932602 4 Cl px
154 -1.774923 5 Br px 42 -1.390212 2 Cl px
79 -1.390370 3 Cl px 116 -1.390216 4 Cl px
Vector 200 Occ=0.000000D+00 E= 2.587592D+01
MO Center= -1.0D+00, 5.0D-02, 2.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.015060 2 Cl px 36 2.000868 2 Cl px
77 -1.653475 3 Cl py 74 -1.641832 3 Cl py
42 -1.450701 2 Cl px 113 -1.228756 4 Cl px
110 -1.220102 4 Cl px 115 -1.209339 4 Cl pz
112 -1.200767 4 Cl pz 80 1.190037 3 Cl py
Vector 201 Occ=0.000000D+00 E= 2.587593D+01
MO Center= -1.0D+00, -5.0D-02, -2.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.864477 2 Cl pz 76 1.872707 3 Cl px
38 1.851338 2 Cl pz 73 1.859517 3 Cl px
113 -1.617363 4 Cl px 110 -1.605972 4 Cl px
44 -1.341704 2 Cl pz 79 -1.348216 3 Cl px
116 1.164387 4 Cl px 114 1.072651 4 Cl py
Vector 202 Occ=0.000000D+00 E= 2.704629D+01
MO Center= -9.9D-01, -1.0D-01, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.481192 3 Cl pz 78 2.471528 3 Cl pz
81 -1.961512 3 Cl pz 13 1.704201 1 C pz
37 1.564457 2 Cl py 40 1.558461 2 Cl py
84 1.548149 3 Cl pz 43 -1.235048 2 Cl py
111 -1.220562 4 Cl py 114 -1.216210 4 Cl py
Vector 203 Occ=0.000000D+00 E= 2.704632D+01
MO Center= -9.9D-01, 1.0D-01, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.999810 2 Cl py 40 1.991933 2 Cl py
112 -1.938159 4 Cl pz 115 -1.930774 4 Cl pz
12 1.704283 1 C py 43 -1.582505 2 Cl py
118 1.529282 4 Cl pz 111 1.353519 4 Cl py
114 1.348044 4 Cl py 46 1.258466 2 Cl py
Vector 204 Occ=0.000000D+00 E= 2.721050D+01
MO Center= -1.0D+00, 2.8D-04, 3.8D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.917096 1 C s 37 -1.982571 2 Cl py
40 -1.973052 2 Cl py 75 1.932098 3 Cl pz
78 1.922821 3 Cl pz 10 -1.596362 1 C s
51 -1.602721 2 Cl s 88 -1.602470 3 Cl s
125 -1.602643 4 Cl s 43 1.564857 2 Cl py
Vector 205 Occ=0.000000D+00 E= 3.434176D+01
MO Center= -4.2D-01, 1.1D-05, 2.6D-05, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.676022 1 C s 14 -5.948316 1 C s
2 -4.499947 1 C s 6 4.025355 1 C s
27 -3.835774 1 C dyy 29 -3.835774 1 C dzz
24 -3.794420 1 C dxx 18 -2.775144 1 C dxx
21 -2.780776 1 C dyy 23 -2.780773 1 C dzz
Vector 206 Occ=0.000000D+00 E= 7.766328D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 26.769254 5 Br s 166 -15.986251 5 Br dxx
169 -15.983438 5 Br dyy 171 -15.983438 5 Br dzz
142 15.369616 5 Br s 145 13.238280 5 Br s
144 5.467430 5 Br s 172 -4.090374 5 Br dxx
175 -4.110762 5 Br dyy 177 -4.110763 5 Br dzz
Vector 207 Occ=0.000000D+00 E= 2.201977D+02
MO Center= -1.0D+00, 1.1D-04, 1.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.142698 2 Cl s 68 1.142467 3 Cl s
105 1.142638 4 Cl s 32 -1.019516 2 Cl s
69 -1.019310 3 Cl s 106 -1.019463 4 Cl s
30 -0.897917 2 Cl s 67 -0.897735 3 Cl s
104 -0.897870 4 Cl s 35 0.692607 2 Cl s
Vector 208 Occ=0.000000D+00 E= 2.202261D+02
MO Center= -1.0D+00, -3.7D-02, 8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.519789 4 Cl s 106 -1.357155 4 Cl s
31 -1.235956 2 Cl s 104 -1.194086 4 Cl s
32 1.103696 2 Cl s 30 0.971081 2 Cl s
109 0.866034 4 Cl s 108 0.844290 4 Cl s
35 -0.704297 2 Cl s 34 -0.686611 2 Cl s
Vector 209 Occ=0.000000D+00 E= 2.202261D+02
MO Center= -1.0D+00, 3.7D-02, -8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.591128 3 Cl s 69 -1.420860 3 Cl s
67 -1.250136 3 Cl s 31 -1.041212 2 Cl s
32 0.929791 2 Cl s 72 0.906681 3 Cl s
71 0.883921 3 Cl s 30 0.818072 2 Cl s
70 0.627804 3 Cl s 35 -0.593321 2 Cl s
center of mass
--------------
x = 0.11919718 y = 0.00001685 z = 0.00002569
moments of inertia (a.u.)
------------------
1064.961714355586 -0.004227176373 -0.004758482376
-0.004227176373 1602.495282042567 0.000450686518
-0.004758482376 0.000450686518 1602.484521282065
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.034461 0.005790 0.005790 0.022882
1 0 1 0 0.000024 -0.000740 -0.000740 0.001505
1 0 0 1 0.000043 -0.001154 -0.001154 0.002352
2 2 0 0 -44.675803 -266.726421 -266.726421 488.777039
2 1 1 0 -0.000023 -0.000972 -0.000972 0.001921
2 1 0 1 -0.000102 -0.001183 -0.001183 0.002264
2 0 2 0 -45.184007 -152.022670 -152.022670 258.861332
2 0 1 1 -0.000056 0.000082 0.000082 -0.000219
2 0 0 2 -45.184129 -152.025346 -152.025346 258.866564
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 209
number of shells: 75
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Br 1.15 112 13.0 590
Grid pruning is: on
Number of quadrature shells: 425
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000237 0.000006 0.000006
2 Cl -1.911271 3.113060 0.678498 -0.000008 0.000053 0.000012
3 Cl -1.911287 -0.968944 -3.035230 -0.000013 -0.000019 -0.000061
4 Cl -1.911257 -2.144095 2.356792 -0.000011 -0.000039 0.000043
5 Br 2.921413 0.000029 0.000030 -0.000204 -0.000001 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 139.54 |
----------------------------------------
| WALL | 0.04 | 161.07 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -3991.94953020 -4.3D-07 0.00020 0.00007 0.00033 0.00110 1069.3
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 1.78704 0.00005
2 Stretch 1 3 1.78708 0.00006
3 Stretch 1 4 1.78705 0.00006
4 Stretch 1 5 1.96503 -0.00020
5 Bend 2 1 3 109.58496 0.00001
6 Bend 2 1 4 109.58592 0.00001
7 Bend 2 1 5 109.35690 -0.00001
8 Bend 3 1 4 109.58540 0.00001
9 Bend 3 1 5 109.35653 -0.00001
10 Bend 4 1 5 109.35688 -0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -3991.94953020 -4.3D-07 0.00020 0.00007 0.00033 0.00110 1069.3
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 1.78704 0.00005
2 Stretch 1 3 1.78708 0.00006
3 Stretch 1 4 1.78705 0.00006
4 Stretch 1 5 1.96503 -0.00020
5 Bend 2 1 3 109.58496 0.00001
6 Bend 2 1 4 109.58592 0.00001
7 Bend 2 1 5 109.35690 -0.00001
8 Bend 3 1 4 109.58540 0.00001
9 Bend 3 1 5 109.35653 -0.00001
10 Bend 4 1 5 109.35688 -0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.41908400 0.00001121 0.00002575
2 Cl 17.0000 -1.01140097 1.64736061 0.35904558
3 Cl 17.0000 -1.01140971 -0.51274301 -1.60617447
4 Cl 17.0000 -1.01139391 -1.13460607 1.24716051
5 Br 35.0000 1.54594545 0.00001523 0.00001579
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Br 79.916500
Effective nuclear repulsion energy (a.u.) 612.6420431188
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0228819761 0.0015050972 0.0023517683
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 1.78704 0.00024
2 Stretch 1 3 1.78708 0.00019
3 Stretch 1 4 1.78705 0.00022
4 Stretch 1 5 1.96503 0.00127
5 Bend 2 1 3 109.58496 0.07370
6 Bend 2 1 4 109.58592 0.07216
7 Bend 2 1 5 109.35690 -0.07775
8 Bend 3 1 4 109.58540 0.07733
9 Bend 3 1 5 109.35653 -0.07017
10 Bend 4 1 5 109.35688 -0.07591
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 C | 3.37701 | 1.78704
3 Cl | 1 C | 3.37709 | 1.78708
4 Cl | 1 C | 3.37703 | 1.78705
5 Br | 1 C | 3.71337 | 1.96503
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Cl | 1 C | 3 Cl | 109.58
2 Cl | 1 C | 4 Cl | 109.59
2 Cl | 1 C | 5 Br | 109.36
3 Cl | 1 C | 4 Cl | 109.59
3 Cl | 1 C | 5 Br | 109.36
4 Cl | 1 C | 5 Br | 109.36
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Task times cpu: 990.8s wall: 1069.3s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
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NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 209
number of shells: 75
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Br 1.15 112 13.0 590
Grid pruning is: on
Number of quadrature shells: 425
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=pbe formula=Br1C1Cl3 charge=0 mult=1
Time after variat. SCF: 1070.1
Time prior to 1st pass: 1070.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247166
Stack Space remaining (MW): 62.26 62257980
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3991.9495304336 -4.60D+03 1.31D-06 8.41D-09 1096.2
d= 0,ls=0.0,diis 2 -3991.9495304313 2.33D-09 7.09D-07 2.64D-08 1122.2
Total DFT energy = -3991.949530431285
One electron energy = -6760.122122272719
Coulomb energy = 2335.859091357850
Exchange-Corr. energy = -180.328542635256
Nuclear repulsion energy = 612.642043118840
Numeric. integr. density = 92.000003496876
Total iterative time = 52.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.810755D+02
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.000685 5 Br s
Vector 2 Occ=2.000000D+00 E=-1.007296D+02
MO Center= -1.0D+00, 1.6D+00, 3.7D-01, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.650927 2 Cl s 30 0.410169 2 Cl s
105 -0.058385 4 Cl s 104 -0.036791 4 Cl s
Vector 3 Occ=2.000000D+00 E=-1.007296D+02
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 7.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.650916 4 Cl s 104 0.410162 4 Cl s
31 0.058325 2 Cl s 30 0.036752 2 Cl s
Vector 4 Occ=2.000000D+00 E=-1.007296D+02
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.653501 3 Cl s 67 0.411791 3 Cl s
Vector 5 Occ=2.000000D+00 E=-6.186133D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.969275 5 Br s 143 -0.059939 5 Br s
146 -0.050343 5 Br s 144 -0.030913 5 Br s
166 0.030846 5 Br dxx 169 0.030781 5 Br dyy
171 0.030781 5 Br dzz
Vector 6 Occ=2.000000D+00 E=-5.577734D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.000440 5 Br px
Vector 7 Occ=2.000000D+00 E=-5.577251D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.877160 5 Br pz 149 0.480609 5 Br py
Vector 8 Occ=2.000000D+00 E=-5.577251D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.877160 5 Br py 150 -0.480609 5 Br pz
Vector 9 Occ=2.000000D+00 E=-1.012346D+01
MO Center= -4.2D-01, 1.1D-05, 2.6D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565999 1 C s 2 0.452041 1 C s
10 0.095318 1 C s 14 -0.047509 1 C s
24 -0.028013 1 C dxx 27 -0.028089 1 C dyy
29 -0.028089 1 C dzz
Vector 10 Occ=2.000000D+00 E=-9.222506D+00
MO Center= -1.0D+00, 1.6D+00, 3.7D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.610073 2 Cl s 32 0.497520 2 Cl s
31 -0.325419 2 Cl s 30 -0.121258 2 Cl s
107 -0.053864 4 Cl s 106 -0.043902 4 Cl s
105 0.028718 4 Cl s
Vector 11 Occ=2.000000D+00 E=-9.222505D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.610040 4 Cl s 106 0.497497 4 Cl s
105 -0.325404 4 Cl s 104 -0.121253 4 Cl s
33 0.053699 2 Cl s 32 0.043816 2 Cl s
31 -0.028657 2 Cl s
Vector 12 Occ=2.000000D+00 E=-9.222500D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 7.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.612362 3 Cl s 69 0.499390 3 Cl s
68 -0.326642 3 Cl s 67 -0.121714 3 Cl s
Vector 13 Occ=2.000000D+00 E=-8.447322D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.940049 5 Br s 145 0.064142 5 Br s
Vector 14 Occ=2.000000D+00 E=-7.050425D+00
MO Center= -1.0D+00, 1.6D+00, 3.8D-01, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.119831 2 Cl py 36 -0.410108 2 Cl px
40 0.302126 2 Cl py 38 0.244055 2 Cl pz
112 -0.129886 4 Cl pz 111 0.118154 4 Cl py
39 -0.110648 2 Cl px 41 0.065846 2 Cl pz
110 0.062835 4 Cl px 43 0.049825 2 Cl py
Vector 15 Occ=2.000000D+00 E=-7.050424D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -0.847628 4 Cl pz 111 0.771151 4 Cl py
110 0.410029 4 Cl px 115 -0.228686 4 Cl pz
114 0.208054 4 Cl py 37 -0.170934 2 Cl py
113 0.110626 4 Cl px 36 0.062591 2 Cl px
40 -0.046118 2 Cl py 118 -0.037721 4 Cl pz
Vector 16 Occ=2.000000D+00 E=-7.050419D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.104117 3 Cl pz 73 0.414720 3 Cl px
74 0.352469 3 Cl py 78 0.297886 3 Cl pz
76 0.111892 3 Cl px 77 0.095095 3 Cl py
81 0.049130 3 Cl pz 37 -0.025150 2 Cl py
Vector 17 Occ=2.000000D+00 E=-7.037176D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.159697 2 Cl px 37 0.405132 2 Cl py
39 0.312766 2 Cl px 40 0.109261 2 Cl py
38 0.089760 2 Cl pz 42 0.051010 2 Cl px
110 -0.026849 4 Cl px
Vector 18 Occ=2.000000D+00 E=-7.037175D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.159698 4 Cl px 113 0.312766 4 Cl px
112 0.307625 4 Cl pz 111 -0.278474 4 Cl py
115 0.082964 4 Cl pz 114 -0.075102 4 Cl py
116 0.051011 4 Cl px 36 0.026826 2 Cl px
Vector 19 Occ=2.000000D+00 E=-7.037170D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.159999 3 Cl px 75 -0.395572 3 Cl pz
76 0.312847 3 Cl px 74 -0.125698 3 Cl py
78 -0.106682 3 Cl pz 79 0.051024 3 Cl px
77 -0.033900 3 Cl py
Vector 20 Occ=2.000000D+00 E=-7.037142D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.202154 2 Cl pz 41 0.324214 2 Cl pz
37 -0.262485 2 Cl py 40 -0.070790 2 Cl py
44 0.052891 2 Cl pz 111 -0.045245 4 Cl py
112 -0.041363 4 Cl pz
Vector 21 Occ=2.000000D+00 E=-7.037141D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.910403 4 Cl py 112 0.827783 4 Cl pz
114 0.245530 4 Cl py 115 0.223248 4 Cl pz
38 0.059919 2 Cl pz 117 0.040055 4 Cl py
118 0.036420 4 Cl pz
Vector 22 Occ=2.000000D+00 E=-7.037136D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.173676 3 Cl py 75 -0.374479 3 Cl pz
77 0.316533 3 Cl py 78 -0.100995 3 Cl pz
80 0.051638 3 Cl py
Vector 23 Occ=2.000000D+00 E=-6.325781D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.018867 5 Br px 154 0.087732 5 Br px
14 0.069476 1 C s 193 -0.032282 5 Br fxyy
195 -0.032282 5 Br fxzz 157 0.031223 5 Br px
190 -0.030526 5 Br fxxx 203 -0.026094 5 Br fxyy
205 -0.026094 5 Br fxzz 200 -0.025899 5 Br fxxx
Vector 24 Occ=2.000000D+00 E=-6.311023D+00
MO Center= 1.5D+00, 1.6D-05, 1.1D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.874363 5 Br pz 152 0.499366 5 Br py
156 0.056547 5 Br pz 155 0.032295 5 Br py
159 0.031951 5 Br pz
Vector 25 Occ=2.000000D+00 E=-6.311023D+00
MO Center= 1.5D+00, 1.5D-05, 2.1D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.874363 5 Br py 153 -0.499366 5 Br pz
155 0.056547 5 Br py 156 -0.032295 5 Br pz
158 0.031951 5 Br py
Vector 26 Occ=2.000000D+00 E=-2.527296D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.965730 5 Br dxx 169 -0.482966 5 Br dyy
171 -0.482967 5 Br dzz 172 0.084018 5 Br dxx
175 -0.044355 5 Br dyy 177 -0.044355 5 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.523599D+00
MO Center= 1.5D+00, 1.5D-05, 1.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.450513 5 Br dxz 167 0.834433 5 Br dxy
174 0.127447 5 Br dxz 173 0.073316 5 Br dxy
Vector 28 Occ=2.000000D+00 E=-2.523599D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.450513 5 Br dxy 168 -0.834433 5 Br dxz
173 0.127447 5 Br dxy 174 -0.073316 5 Br dxz
Vector 29 Occ=2.000000D+00 E=-2.512730D+00
MO Center= 1.5D+00, 1.7D-05, 1.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.667157 5 Br dyz 176 0.144355 5 Br dyz
169 -0.076803 5 Br dyy 171 0.076802 5 Br dzz
Vector 30 Occ=2.000000D+00 E=-2.512730D+00
MO Center= 1.5D+00, 1.3D-05, 1.7D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.833579 5 Br dyy 171 -0.833578 5 Br dzz
170 0.153605 5 Br dyz 175 0.072178 5 Br dyy
177 -0.072178 5 Br dzz
Vector 31 Occ=2.000000D+00 E=-8.900646D-01
MO Center= -6.5D-01, 5.7D-05, 9.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.373831 1 C s 34 0.293222 2 Cl s
71 0.293171 3 Cl s 108 0.293211 4 Cl s
33 -0.164536 2 Cl s 70 -0.164505 3 Cl s
107 -0.164528 4 Cl s 144 0.133807 5 Br s
2 -0.112544 1 C s 35 0.110860 2 Cl s
Vector 32 Occ=2.000000D+00 E=-7.853972D-01
MO Center= -9.2D-01, 2.8D-01, 6.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.528200 2 Cl s 108 -0.497495 4 Cl s
33 -0.289233 2 Cl s 107 0.272418 4 Cl s
35 0.188857 2 Cl s 109 -0.177871 4 Cl s
32 -0.159015 2 Cl s 106 0.149771 4 Cl s
8 0.104946 1 C py 31 0.077604 2 Cl s
Vector 33 Occ=2.000000D+00 E=-7.853914D-01
MO Center= -9.2D-01, -2.8D-01, -6.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.592202 3 Cl s 70 -0.324276 3 Cl s
108 -0.322679 4 Cl s 34 -0.269480 2 Cl s
72 0.211719 3 Cl s 69 -0.178283 3 Cl s
107 0.176692 4 Cl s 33 0.147561 2 Cl s
109 -0.115366 4 Cl s 9 -0.104942 1 C pz
Vector 34 Occ=2.000000D+00 E=-7.427357D-01
MO Center= 9.7D-01, 5.8D-06, 3.9D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.556541 5 Br s 146 0.455066 5 Br s
145 0.198448 5 Br s 34 -0.161642 2 Cl s
71 -0.161664 3 Cl s 108 -0.161648 4 Cl s
14 0.117907 1 C s 7 0.094614 1 C px
33 0.087502 2 Cl s 70 0.087513 3 Cl s
Vector 35 Occ=2.000000D+00 E=-5.775978D-01
MO Center= -5.1D-01, 3.7D-05, 6.5D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.474531 1 C s 34 -0.260119 2 Cl s
71 -0.260101 3 Cl s 108 -0.260114 4 Cl s
144 -0.208316 5 Br s 33 0.143259 2 Cl s
35 -0.143615 2 Cl s 70 0.143251 3 Cl s
72 -0.143611 3 Cl s 107 0.143257 4 Cl s
Vector 36 Occ=2.000000D+00 E=-4.588602D-01
MO Center= -8.1D-01, 1.7D-01, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.253549 1 C py 46 -0.230373 2 Cl py
121 0.221913 4 Cl pz 12 0.177099 1 C py
35 -0.175477 2 Cl s 109 0.171248 4 Cl s
4 0.158156 1 C py 37 0.153527 2 Cl py
112 -0.146102 4 Cl pz 34 -0.140183 2 Cl s
Vector 37 Occ=2.000000D+00 E=-4.588578D-01
MO Center= -8.1D-01, -1.7D-01, -4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.269331 3 Cl pz 9 0.253548 1 C pz
72 0.200187 3 Cl s 75 0.179036 3 Cl pz
13 0.177110 1 C pz 120 0.175991 4 Cl py
71 0.159913 3 Cl s 5 0.158156 1 C pz
46 -0.156187 2 Cl py 82 -0.139026 3 Cl px
Vector 38 Occ=2.000000D+00 E=-4.462316D-01
MO Center= 2.3D-01, 1.4D-05, 2.5D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.493089 1 C s 7 0.257208 1 C px
157 -0.222323 5 Br px 11 0.197837 1 C px
144 -0.189971 5 Br s 3 0.167180 1 C px
10 0.141475 1 C s 146 -0.131640 5 Br s
46 0.129381 2 Cl py 151 0.127628 5 Br px
Vector 39 Occ=2.000000D+00 E=-3.333870D-01
MO Center= -8.2D-01, 1.2D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.310286 2 Cl pz 119 -0.278706 4 Cl px
83 -0.236861 3 Cl py 38 -0.193825 2 Cl pz
82 0.193124 3 Cl px 50 0.181826 2 Cl pz
110 0.173569 4 Cl px 122 -0.165265 4 Cl px
74 0.148091 3 Cl py 44 0.144480 2 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.333866D-01
MO Center= -8.2D-01, -1.2D-01, 5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.272428 2 Cl px 120 -0.236165 4 Cl py
121 -0.221101 4 Cl pz 82 -0.210292 3 Cl px
83 -0.208797 3 Cl py 36 -0.169659 2 Cl px
48 0.161542 2 Cl px 111 0.147359 4 Cl py
112 0.138211 4 Cl pz 123 -0.136988 4 Cl py
Vector 41 Occ=2.000000D+00 E=-3.106116D-01
MO Center= -4.0D-01, 2.0D-02, 9.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.253202 2 Cl py 120 0.251273 4 Cl py
83 0.245925 3 Cl py 119 -0.165393 4 Cl px
37 -0.158671 2 Cl py 45 0.156567 2 Cl px
111 -0.156648 4 Cl py 158 0.154776 5 Br py
155 0.154000 5 Br py 49 0.151474 2 Cl py
Vector 42 Occ=2.000000D+00 E=-3.106103D-01
MO Center= -4.0D-01, -2.0D-02, -9.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.254342 3 Cl pz 121 0.248992 4 Cl pz
47 0.247032 2 Cl pz 82 -0.185856 3 Cl px
75 -0.159856 3 Cl pz 112 -0.154276 4 Cl pz
159 0.154785 5 Br pz 156 0.154014 5 Br pz
38 -0.152234 2 Cl pz 50 0.152000 2 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.076879D-01
MO Center= -5.3D-01, -1.1D-04, -1.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294221 2 Cl px 82 0.294284 3 Cl px
119 0.294241 4 Cl px 14 -0.257435 1 C s
154 0.185829 5 Br px 36 -0.181623 2 Cl px
73 -0.181662 3 Cl px 110 -0.181636 4 Cl px
48 0.178342 2 Cl px 85 0.178382 3 Cl px
Vector 44 Occ=2.000000D+00 E=-2.831224D-01
MO Center= -1.0D+00, -3.5D-05, -9.6D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.349524 2 Cl pz 83 0.340818 3 Cl py
120 -0.264605 4 Cl py 121 -0.240736 4 Cl pz
50 0.230404 2 Cl pz 86 0.224659 3 Cl py
38 -0.211728 2 Cl pz 74 -0.206454 3 Cl py
123 -0.174424 4 Cl py 111 0.160287 4 Cl py
Vector 45 Occ=2.000000D+00 E=-2.702749D-01
MO Center= 6.7D-01, 3.7D-02, 2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.350211 5 Br py 158 0.271006 5 Br py
119 0.251187 4 Cl px 45 -0.230432 2 Cl px
161 0.222041 5 Br py 122 0.163569 4 Cl px
110 -0.153427 4 Cl px 48 -0.150055 2 Cl px
36 0.140750 2 Cl px 156 -0.141308 5 Br pz
Vector 46 Occ=2.000000D+00 E=-2.702744D-01
MO Center= 6.7D-01, -3.7D-02, -2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.350213 5 Br pz 82 0.278080 3 Cl px
159 0.270999 5 Br pz 162 0.222038 5 Br pz
85 0.181081 3 Cl px 73 -0.169853 3 Cl px
45 -0.157001 2 Cl px 155 0.141300 5 Br py
79 0.129152 3 Cl px 119 -0.121057 4 Cl px
Vector 47 Occ=0.000000D+00 E=-1.205391D-01
MO Center= 1.0D-01, -2.3D-05, -3.0D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.299990 1 C s 51 -0.661286 2 Cl s
88 -0.661322 3 Cl s 125 -0.661279 4 Cl s
10 0.585311 1 C s 6 0.549185 1 C s
147 -0.448868 5 Br s 160 0.303723 5 Br px
154 0.302069 5 Br px 53 0.210952 2 Cl py
Vector 48 Occ=0.000000D+00 E=-7.227145D-02
MO Center= -1.7D-01, -9.8D-05, -1.4D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.859269 1 C s 51 -1.254583 2 Cl s
88 -1.255052 3 Cl s 125 -1.254717 4 Cl s
15 -1.211319 1 C px 147 0.610448 5 Br s
11 -0.503625 1 C px 53 0.410876 2 Cl py
91 -0.400749 3 Cl pz 7 -0.372938 1 C px
Vector 49 Occ=0.000000D+00 E=-5.730704D-02
MO Center= -7.3D-01, -1.9D-01, -3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.678588 3 Cl s 17 1.349546 1 C pz
125 -0.949687 4 Cl s 51 -0.730004 2 Cl s
13 0.514225 1 C pz 91 0.505524 3 Cl pz
9 0.373178 1 C pz 87 0.371113 3 Cl pz
127 -0.343527 4 Cl py 16 0.321131 1 C py
Vector 50 Occ=0.000000D+00 E=-5.729980D-02
MO Center= -7.3D-01, 1.9D-01, 3.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.517777 2 Cl s 125 -1.390681 4 Cl s
16 -1.349707 1 C py 12 -0.514234 1 C py
53 -0.452609 2 Cl py 128 0.415148 4 Cl pz
8 -0.373174 1 C py 49 -0.337477 2 Cl py
17 0.321166 1 C pz 124 0.275491 4 Cl pz
Vector 51 Occ=0.000000D+00 E=-5.400330D-03
MO Center= 2.3D-01, 5.4D-05, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.727638 1 C s 147 1.708587 5 Br s
51 -0.790673 2 Cl s 88 -0.790597 3 Cl s
125 -0.790711 4 Cl s 10 -0.666769 1 C s
184 -0.609346 5 Br dxx 53 0.544683 2 Cl py
91 -0.530990 3 Cl pz 15 -0.519006 1 C px
Vector 52 Occ=0.000000D+00 E= 2.362920D-02
MO Center= 6.2D-01, 3.9D-05, 4.6D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.119884 1 C s 163 1.479887 5 Br px
147 -1.114670 5 Br s 10 0.910117 1 C s
52 0.548298 2 Cl px 89 0.548290 3 Cl px
126 0.548294 4 Cl px 51 -0.386377 2 Cl s
88 -0.386281 3 Cl s 125 -0.386323 4 Cl s
Vector 53 Occ=0.000000D+00 E= 2.786300D-02
MO Center= 2.0D-01, 7.6D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.022447 1 C py 164 -0.983242 5 Br py
53 -0.715011 2 Cl py 127 -0.654351 4 Cl py
90 -0.510910 3 Cl py 17 -0.344197 1 C pz
155 0.345509 5 Br py 165 0.330964 5 Br pz
128 0.328815 4 Cl pz 49 0.297999 2 Cl py
Vector 54 Occ=0.000000D+00 E= 2.786338D-02
MO Center= 2.0D-01, -7.6D-02, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.022586 1 C pz 165 -0.983255 5 Br pz
91 -0.742562 3 Cl pz 128 -0.599181 4 Cl pz
54 -0.538583 2 Cl pz 16 0.344131 1 C py
156 0.345486 5 Br pz 164 -0.330952 5 Br py
87 0.325914 3 Cl pz 88 0.296983 3 Cl s
Vector 55 Occ=0.000000D+00 E= 5.907018D-02
MO Center= 1.2D-01, -2.0D-02, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.223634 5 Br pz 88 1.184186 3 Cl s
17 1.166709 1 C pz 91 0.853986 3 Cl pz
51 -0.654285 2 Cl s 89 0.637080 3 Cl px
128 0.568205 4 Cl pz 162 0.541621 5 Br pz
125 -0.530658 4 Cl s 164 -0.473427 5 Br py
Vector 56 Occ=0.000000D+00 E= 5.907061D-02
MO Center= 1.2D-01, 2.0D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -1.223625 5 Br py 16 1.166809 1 C py
125 1.061384 4 Cl s 51 -0.990228 2 Cl s
53 0.791548 2 Cl py 127 0.693159 4 Cl py
126 0.570913 4 Cl px 161 0.541598 5 Br py
52 -0.532555 2 Cl px 165 0.473411 5 Br pz
Vector 57 Occ=0.000000D+00 E= 6.642548D-02
MO Center= 5.3D-01, -1.2D-06, 5.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.340126 1 C s 147 -4.146065 5 Br s
51 -3.255260 2 Cl s 88 -3.254987 3 Cl s
125 -3.254838 4 Cl s 163 2.029462 5 Br px
10 -1.022265 1 C s 52 -0.977621 2 Cl px
89 -0.977555 3 Cl px 126 -0.977576 4 Cl px
Vector 58 Occ=0.000000D+00 E= 7.093537D-02
MO Center= -3.6D-01, -4.0D-02, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.080330 2 Cl s 125 -1.593382 4 Cl s
16 -1.178513 1 C py 90 -0.632813 3 Cl py
128 -0.496166 4 Cl pz 88 -0.486346 3 Cl s
124 0.469087 4 Cl pz 49 -0.425041 2 Cl py
86 0.384798 3 Cl py 12 -0.339638 1 C py
Vector 59 Occ=0.000000D+00 E= 7.093726D-02
MO Center= -3.5D-01, 4.0D-02, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.121495 3 Cl s 125 -1.482036 4 Cl s
17 1.178995 1 C pz 51 -0.639849 2 Cl s
54 0.638417 2 Cl pz 127 0.528093 4 Cl py
123 -0.466080 4 Cl py 87 0.419982 3 Cl pz
50 -0.389872 2 Cl pz 13 0.339586 1 C pz
Vector 60 Occ=0.000000D+00 E= 9.012916D-02
MO Center= -2.6D-01, 4.3D-05, 6.9D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.376603 1 C s 147 -10.827827 5 Br s
163 3.088903 5 Br px 15 3.020162 1 C px
51 -2.806393 2 Cl s 88 -2.807714 3 Cl s
125 -2.806610 4 Cl s 160 1.786772 5 Br px
53 1.599221 2 Cl py 91 -1.559467 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 1.000274D-01
MO Center= 1.4D-01, -6.7D-02, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -9.164726 2 Cl s 16 9.068433 1 C py
125 5.220508 4 Cl s 88 3.943971 3 Cl s
53 2.494885 2 Cl py 164 -1.805552 5 Br py
128 -1.760699 4 Cl pz 91 1.390730 3 Cl pz
17 1.225766 1 C pz 161 -0.744670 5 Br py
Vector 62 Occ=0.000000D+00 E= 1.000287D-01
MO Center= 1.4D-01, 6.7D-02, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.068003 1 C pz 88 8.305149 3 Cl s
125 -7.567772 4 Cl s 91 2.063814 3 Cl pz
127 -1.943082 4 Cl py 165 -1.805542 5 Br pz
16 -1.226144 1 C py 90 1.208028 3 Cl py
54 -1.144223 2 Cl pz 128 1.106611 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.091632D-01
MO Center= -1.0D+00, 7.3D-02, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.634959 1 C py 51 -8.208666 2 Cl s
125 8.211058 4 Cl s 17 -2.757580 1 C pz
52 -2.348417 2 Cl px 126 2.348531 4 Cl px
90 -1.964240 3 Cl py 128 -1.916286 4 Cl pz
53 1.394221 2 Cl py 54 1.359627 2 Cl pz
Vector 64 Occ=0.000000D+00 E= 1.091636D-01
MO Center= -1.0D+00, -7.3D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 9.489433 3 Cl s 17 8.635023 1 C pz
51 -4.730877 2 Cl s 125 -4.729514 4 Cl s
16 2.757416 1 C py 89 2.711382 3 Cl px
127 -1.960440 4 Cl py 91 1.820550 3 Cl pz
54 -1.542993 2 Cl pz 52 -1.356344 2 Cl px
Vector 65 Occ=0.000000D+00 E= 1.112779D-01
MO Center= -8.4D-01, -3.1D-05, 1.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.441168 1 C s 15 -12.926937 1 C px
51 -12.389988 2 Cl s 88 -12.376799 3 Cl s
125 -12.390159 4 Cl s 147 8.646769 5 Br s
53 3.900105 2 Cl py 91 -3.800126 3 Cl pz
128 2.950941 4 Cl pz 127 -2.688134 4 Cl py
Vector 66 Occ=0.000000D+00 E= 1.127585D-01
MO Center= -1.0D+00, -7.5D-04, -3.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.768436 2 Cl pz 90 1.726795 3 Cl py
127 -1.338874 4 Cl py 128 -1.220378 4 Cl pz
91 -0.548080 3 Cl pz 53 -0.387823 2 Cl py
50 -0.381281 2 Cl pz 86 -0.371839 3 Cl py
123 0.288734 4 Cl py 124 0.262660 4 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.261097D-01
MO Center= -8.3D-01, 1.2D-04, 1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.917143 1 C s 15 5.612137 1 C px
51 -2.881970 2 Cl s 88 -2.879350 3 Cl s
125 -2.880554 4 Cl s 52 -2.002131 2 Cl px
89 -2.001818 3 Cl px 126 -2.002009 4 Cl px
146 -1.828946 5 Br s 35 0.897624 2 Cl s
Vector 68 Occ=0.000000D+00 E= 1.302835D-01
MO Center= -6.8D-01, 2.1D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.924750 2 Cl s 125 -3.576128 4 Cl s
53 -2.302258 2 Cl py 35 -1.867434 2 Cl s
127 -1.745689 4 Cl py 109 1.702124 4 Cl s
128 1.219127 4 Cl pz 90 -0.848815 3 Cl py
16 0.543145 1 C py 161 -0.534858 5 Br py
Vector 69 Occ=0.000000D+00 E= 1.302848D-01
MO Center= -6.8D-01, -2.1D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.331552 3 Cl s 125 -2.464689 4 Cl s
91 2.415931 3 Cl pz 72 -2.061118 3 Cl s
51 -1.862760 2 Cl s 128 1.518406 4 Cl pz
109 1.173648 4 Cl s 54 0.962375 2 Cl pz
53 0.897574 2 Cl py 35 0.887010 2 Cl s
Vector 70 Occ=0.000000D+00 E= 1.802903D-01
MO Center= 3.0D-01, 5.9D-02, -4.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.494402 2 Cl s 88 -3.959570 3 Cl s
53 -1.551301 2 Cl py 35 -1.501300 2 Cl s
185 1.400772 5 Br dxy 91 -1.337701 3 Cl pz
72 1.322596 3 Cl s 16 -1.043527 1 C py
186 1.019157 5 Br dxz 17 -0.759099 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.802905D-01
MO Center= 3.0D-01, -5.9D-02, 4.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.880985 4 Cl s 88 -2.904006 3 Cl s
51 -1.977652 2 Cl s 109 -1.630403 4 Cl s
186 1.400751 5 Br dxz 128 -1.268449 4 Cl pz
127 1.161108 4 Cl py 17 -1.043496 1 C pz
185 -1.019149 5 Br dxy 72 0.970021 3 Cl s
Vector 72 Occ=0.000000D+00 E= 2.086794D-01
MO Center= 9.3D-01, 5.4D-06, 2.8D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 82.091887 1 C s 51 -23.034420 2 Cl s
88 -23.033846 3 Cl s 125 -23.033683 4 Cl s
147 -14.838185 5 Br s 53 5.597799 2 Cl py
91 -5.457782 3 Cl pz 128 4.237789 4 Cl pz
163 3.906598 5 Br px 127 -3.855407 4 Cl py
Vector 73 Occ=0.000000D+00 E= 2.216162D-01
MO Center= 1.4D+00, -1.1D-01, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.766198 4 Cl s 17 -9.962459 1 C pz
16 9.548419 1 C py 51 -7.714702 2 Cl s
88 -7.049615 3 Cl s 128 -2.236234 4 Cl pz
127 1.979004 4 Cl py 126 1.832946 4 Cl px
90 -1.755164 3 Cl py 54 1.647680 2 Cl pz
Vector 74 Occ=0.000000D+00 E= 2.216166D-01
MO Center= 1.4D+00, 1.1D-01, -1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -12.978184 3 Cl s 51 12.596095 2 Cl s
16 -9.962330 1 C py 17 -9.548149 1 C pz
91 -2.729255 3 Cl pz 53 -2.664261 2 Cl py
89 -1.611119 3 Cl px 52 1.563559 2 Cl px
164 1.398815 5 Br py 165 1.340660 5 Br pz
Vector 75 Occ=0.000000D+00 E= 2.406682D-01
MO Center= 1.7D+00, 3.3D-05, 5.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 10.377042 5 Br s 14 -5.006598 1 C s
184 -4.346717 5 Br dxx 10 3.658765 1 C s
187 -2.640797 5 Br dyy 189 -2.640748 5 Br dzz
146 2.318947 5 Br s 178 -1.856456 5 Br dxx
11 1.769395 1 C px 145 -1.713435 5 Br s
Vector 76 Occ=0.000000D+00 E= 2.605192D-01
MO Center= 1.9D-02, 5.4D-05, 6.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.545116 1 C s 51 -16.424998 2 Cl s
88 -16.423405 3 Cl s 125 -16.424259 4 Cl s
147 -6.426303 5 Br s 160 5.303096 5 Br px
53 3.917706 2 Cl py 91 -3.819410 3 Cl pz
146 -3.201021 5 Br s 128 2.965792 4 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.796677D-01
MO Center= 2.3D-01, -9.6D-02, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.983304 2 Cl s 125 -5.755826 4 Cl s
16 -5.183038 1 C py 161 2.798992 5 Br py
53 -1.944710 2 Cl py 35 -1.918084 2 Cl s
155 1.821211 5 Br py 109 1.580655 4 Cl s
128 1.442867 4 Cl pz 206 -1.373909 5 Br fyyy
Vector 78 Occ=0.000000D+00 E= 2.796687D-01
MO Center= 2.3D-01, 9.6D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 7.355448 3 Cl s 17 5.183227 1 C pz
125 -4.740330 4 Cl s 162 -2.799160 5 Br pz
51 -2.613056 2 Cl s 72 -2.019754 3 Cl s
91 2.009881 3 Cl pz 156 -1.821354 5 Br pz
89 1.384335 3 Cl px 207 1.374001 5 Br fyyz
Vector 79 Occ=0.000000D+00 E= 3.147724D-01
MO Center= -1.9D-01, 6.4D-02, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.952536 1 C pz 162 -3.746867 5 Br pz
125 -3.193292 4 Cl s 88 3.140553 3 Cl s
156 -2.367068 5 Br pz 109 -1.994123 4 Cl s
72 1.961669 3 Cl s 54 -1.746249 2 Cl pz
202 1.732252 5 Br fxxz 207 1.724113 5 Br fyyz
Vector 80 Occ=0.000000D+00 E= 3.147730D-01
MO Center= -1.9D-01, -6.4D-02, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.952679 1 C py 161 -3.746929 5 Br py
51 -3.657381 2 Cl s 155 -2.367079 5 Br py
35 -2.284053 2 Cl s 88 1.872505 3 Cl s
125 1.783624 4 Cl s 201 1.732264 5 Br fxxy
206 1.724135 5 Br fyyy 208 1.724136 5 Br fyzz
Vector 81 Occ=0.000000D+00 E= 3.311405D-01
MO Center= 6.4D-01, -7.8D-05, -8.0D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.778980 5 Br s 160 -4.800596 5 Br px
10 -4.274413 1 C s 14 -1.990266 1 C s
184 1.904877 5 Br dxx 146 1.882142 5 Br s
187 -1.888545 5 Br dyy 189 -1.888540 5 Br dzz
11 -1.806984 1 C px 163 -1.505109 5 Br px
Vector 82 Occ=0.000000D+00 E= 3.531478D-01
MO Center= -7.0D-01, 3.0D-05, 1.6D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.179819 1 C s 51 -9.131696 2 Cl s
88 -9.131916 3 Cl s 125 -9.132083 4 Cl s
15 -8.890803 1 C px 11 2.916227 1 C px
53 2.557344 2 Cl py 91 -2.493456 3 Cl pz
160 2.202302 5 Br px 147 2.056270 5 Br s
Vector 83 Occ=0.000000D+00 E= 3.665976D-01
MO Center= -1.0D+00, -4.5D-04, -3.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.781728 1 C s 10 15.313476 1 C s
51 -6.881618 2 Cl s 88 -6.879334 3 Cl s
125 -6.879910 4 Cl s 160 4.279773 5 Br px
6 -4.208704 1 C s 146 -4.021893 5 Br s
35 -2.918026 2 Cl s 72 -2.918864 3 Cl s
Vector 84 Occ=0.000000D+00 E= 3.673284D-01
MO Center= -8.3D-01, 8.7D-02, 2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.771351 1 C py 51 -4.080166 2 Cl s
125 4.005326 4 Cl s 35 1.779369 2 Cl s
109 -1.744425 4 Cl s 128 -1.575344 4 Cl pz
53 1.552743 2 Cl py 12 -1.501315 1 C py
49 -1.475049 2 Cl py 17 -1.436683 1 C pz
Vector 85 Occ=0.000000D+00 E= 3.673309D-01
MO Center= -8.3D-01, -8.6D-02, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.772141 1 C pz 88 4.670879 3 Cl s
125 -2.399731 4 Cl s 51 -2.265693 2 Cl s
72 -2.034008 3 Cl s 91 1.842146 3 Cl pz
87 -1.690263 3 Cl pz 13 -1.501614 1 C pz
16 1.436760 1 C py 127 -1.303976 4 Cl py
Vector 86 Occ=0.000000D+00 E= 3.740595D-01
MO Center= -8.2D-01, -4.2D-02, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.410072 4 Cl s 16 2.942587 1 C py
51 -2.725955 2 Cl s 17 -1.606702 1 C pz
12 -1.358450 1 C py 109 -1.305448 4 Cl s
126 1.217867 4 Cl px 35 1.043520 2 Cl s
52 -0.973482 2 Cl px 122 -0.798821 4 Cl px
Vector 87 Occ=0.000000D+00 E= 3.740613D-01
MO Center= -8.2D-01, 4.2D-02, -5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.539754 3 Cl s 17 2.941326 1 C pz
51 -2.365619 2 Cl s 16 1.606839 1 C py
13 -1.357946 1 C pz 72 -1.356157 3 Cl s
89 1.265104 3 Cl px 125 -1.179797 4 Cl s
35 0.904403 2 Cl s 52 -0.844267 2 Cl px
Vector 88 Occ=0.000000D+00 E= 3.869291D-01
MO Center= -1.1D+00, -3.9D-05, -6.2D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.830211 2 Cl pz 90 0.809647 3 Cl py
50 -0.707469 2 Cl pz 86 -0.689611 3 Cl py
63 0.631263 2 Cl dxz 127 -0.628671 4 Cl py
99 0.615584 3 Cl dxy 128 -0.571729 4 Cl pz
123 0.535724 4 Cl py 124 0.487061 4 Cl pz
Vector 89 Occ=0.000000D+00 E= 3.996295D-01
MO Center= -8.0D-01, -3.1D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.863691 1 C py 86 -1.373623 3 Cl py
51 -1.182688 2 Cl s 123 -0.893329 4 Cl py
161 -0.886265 5 Br py 35 -0.865405 2 Cl s
124 -0.847635 4 Cl pz 12 0.765992 1 C py
48 -0.765584 2 Cl px 125 0.735343 4 Cl s
Vector 90 Occ=0.000000D+00 E= 3.996300D-01
MO Center= -8.0D-01, 3.1D-01, 1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.863739 1 C pz 50 -1.509724 2 Cl pz
88 1.107621 3 Cl s 125 -0.941890 4 Cl s
162 -0.886261 5 Br pz 72 0.810474 3 Cl s
13 0.765930 1 C pz 123 -0.732148 4 Cl py
85 0.716062 3 Cl px 109 -0.688793 4 Cl s
Vector 91 Occ=0.000000D+00 E= 4.044863D-01
MO Center= -9.0D-01, -2.1D-04, -1.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.995435 2 Cl pz 90 0.970804 3 Cl py
50 -0.884000 2 Cl pz 86 -0.862636 3 Cl py
127 -0.753710 4 Cl py 128 -0.685712 4 Cl pz
123 0.669337 4 Cl py 124 0.609283 4 Cl pz
63 -0.565981 2 Cl dxz 99 -0.551807 3 Cl dxy
Vector 92 Occ=0.000000D+00 E= 4.051754D-01
MO Center= -1.6D+00, -1.8D-05, -1.1D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.827153 1 C s 15 -2.994887 1 C px
35 -2.036337 2 Cl s 72 -2.035640 3 Cl s
109 -2.035986 4 Cl s 10 -1.785213 1 C s
51 -1.498897 2 Cl s 88 -1.499119 3 Cl s
125 -1.499230 4 Cl s 147 1.432320 5 Br s
Vector 93 Occ=0.000000D+00 E= 4.262335D-01
MO Center= -1.1D+00, -5.6D-02, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 4.541569 3 Cl s 125 -2.359502 4 Cl s
51 -2.183367 2 Cl s 72 -1.613847 3 Cl s
87 1.327385 3 Cl pz 13 1.245976 1 C pz
85 1.232748 3 Cl px 162 1.167815 5 Br pz
91 1.020714 3 Cl pz 17 0.901700 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.262349D-01
MO Center= -1.1D+00, 5.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.985542 2 Cl s 125 -3.882890 4 Cl s
35 -1.415856 2 Cl s 109 1.379659 4 Cl s
12 -1.245911 1 C py 49 -1.231231 2 Cl py
161 -1.167715 5 Br py 48 1.081439 2 Cl px
122 -1.053826 4 Cl px 123 -0.947254 4 Cl py
Vector 95 Occ=0.000000D+00 E= 4.483510D-01
MO Center= -6.4D-01, -7.3D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.955061 4 Cl px 86 0.914138 3 Cl py
50 -0.860767 2 Cl pz 126 -0.626483 4 Cl px
48 -0.536603 2 Cl px 201 0.505082 5 Br fxxy
185 -0.484218 5 Br dxy 202 -0.481179 5 Br fxxz
186 0.461303 5 Br dxz 119 -0.454626 4 Cl px
Vector 96 Occ=0.000000D+00 E= 4.483528D-01
MO Center= -6.4D-01, 7.3D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.861264 3 Cl px 48 0.792890 2 Cl px
123 -0.760651 4 Cl py 124 -0.653685 4 Cl pz
89 0.565011 3 Cl px 52 -0.520152 2 Cl px
202 -0.505064 5 Br fxxz 186 0.484240 5 Br dxz
50 -0.480320 2 Cl pz 201 -0.481195 5 Br fxxy
Vector 97 Occ=0.000000D+00 E= 4.653069D-01
MO Center= 1.8D-01, 2.3D-05, -5.1D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.171901 1 C s 147 -15.411055 5 Br s
51 -6.375650 2 Cl s 88 -6.375844 3 Cl s
125 -6.376023 4 Cl s 160 5.630435 5 Br px
35 -5.078123 2 Cl s 72 -5.078031 3 Cl s
109 -5.077726 4 Cl s 15 3.169870 1 C px
Vector 98 Occ=0.000000D+00 E= 4.869856D-01
MO Center= 6.3D-02, 8.0D-02, 5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.235905 4 Cl s 51 5.674324 2 Cl s
109 5.421181 4 Cl s 35 -4.932350 2 Cl s
16 -3.980589 1 C py 108 -2.121508 4 Cl s
34 1.930217 2 Cl s 17 1.638790 1 C pz
161 1.469875 5 Br py 140 -1.374435 4 Cl dzz
Vector 99 Occ=0.000000D+00 E= 4.869878D-01
MO Center= 6.3D-02, -8.0D-02, -5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 6.875926 3 Cl s 72 -5.977642 3 Cl s
17 3.980309 1 C pz 51 -3.924863 2 Cl s
35 3.411914 2 Cl s 125 -2.951595 4 Cl s
109 2.565793 4 Cl s 71 2.339263 3 Cl s
16 1.638692 1 C py 103 1.576288 3 Cl dzz
Vector 100 Occ=0.000000D+00 E= 5.653296D-01
MO Center= -8.2D-01, -3.9D-01, -1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.699419 3 Cl s 109 -4.405710 4 Cl s
88 -2.363109 3 Cl s 125 2.214749 4 Cl s
186 1.806373 5 Br dxz 71 -1.676029 3 Cl s
162 -1.657634 5 Br pz 108 1.571288 4 Cl s
91 -1.262039 3 Cl pz 13 1.226892 1 C pz
Vector 101 Occ=0.000000D+00 E= 5.653326D-01
MO Center= -8.2D-01, 3.9D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.256814 2 Cl s 109 -2.883060 4 Cl s
51 -2.641967 2 Cl s 72 -2.374493 3 Cl s
34 -1.874814 2 Cl s 185 -1.806317 5 Br dxy
161 1.657619 5 Br py 125 1.450631 4 Cl s
53 1.353277 2 Cl py 61 -1.242052 2 Cl dxx
Vector 102 Occ=0.000000D+00 E= 5.766495D-01
MO Center= 1.1D+00, -1.7D-02, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 7.133898 3 Cl s 17 6.764640 1 C pz
51 -4.040170 2 Cl s 125 -3.093030 4 Cl s
16 2.745066 1 C py 186 2.245676 5 Br dxz
13 1.821126 1 C pz 72 1.434212 3 Cl s
91 1.221844 3 Cl pz 180 -1.218126 5 Br dxz
Vector 103 Occ=0.000000D+00 E= 5.766502D-01
MO Center= 1.1D+00, 1.7D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.764894 1 C py 125 6.451729 4 Cl s
51 -5.904756 2 Cl s 17 -2.745213 1 C pz
185 2.245687 5 Br dxy 12 1.821199 1 C py
109 1.297286 4 Cl s 188 1.242297 5 Br dyz
179 -1.218111 5 Br dxy 35 -1.187543 2 Cl s
Vector 104 Occ=0.000000D+00 E= 5.919519D-01
MO Center= -2.0D-01, 2.9D-05, -1.0D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.492019 1 C s 51 -10.867772 2 Cl s
88 -10.867772 3 Cl s 125 -10.866614 4 Cl s
147 -8.399627 5 Br s 160 6.126157 5 Br px
10 -3.583384 1 C s 146 -3.484741 5 Br s
35 3.151120 2 Cl s 72 3.150328 3 Cl s
Vector 105 Occ=0.000000D+00 E= 5.972026D-01
MO Center= -8.8D-01, -3.8D-06, -2.5D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.280538 2 Cl pz 86 1.248569 3 Cl py
54 -0.980051 2 Cl pz 123 -0.969383 4 Cl py
90 -0.955585 3 Cl py 124 -0.882185 4 Cl pz
127 0.742573 4 Cl py 128 0.674526 4 Cl pz
65 -0.618680 2 Cl dyz 102 0.554519 3 Cl dyz
Vector 106 Occ=0.000000D+00 E= 5.992555D-01
MO Center= 8.2D-01, -1.3D-01, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.281757 4 Cl s 88 -3.621739 3 Cl s
17 -3.223079 1 C pz 51 -2.654352 2 Cl s
16 2.447441 1 C py 188 1.837696 5 Br dyz
182 -1.716794 5 Br dyz 109 -1.503704 4 Cl s
126 1.508804 4 Cl px 72 0.866780 3 Cl s
Vector 107 Occ=0.000000D+00 E= 5.992578D-01
MO Center= 8.2D-01, 1.3D-01, -1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.719182 2 Cl s 88 -5.157626 3 Cl s
16 -3.223071 1 C py 17 -2.447460 1 C pz
35 -1.368864 2 Cl s 52 1.373767 2 Cl px
72 1.234325 3 Cl s 89 -1.239299 3 Cl px
53 -1.057302 2 Cl py 91 -0.978077 3 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.272596D-01
MO Center= 1.6D+00, 1.6D-05, 3.0D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.635862 1 C s 14 -13.065801 1 C s
51 4.608128 2 Cl s 88 4.607477 3 Cl s
125 4.608000 4 Cl s 6 -3.963093 1 C s
11 3.285926 1 C px 184 -3.238391 5 Br dxx
35 -2.452545 2 Cl s 72 -2.452177 3 Cl s
Vector 109 Occ=0.000000D+00 E= 6.907400D-01
MO Center= -2.1D-01, 4.4D-05, 2.6D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.466028 1 C s 14 12.527491 1 C s
160 10.000549 5 Br px 6 -5.515702 1 C s
184 -4.790908 5 Br dxx 146 -3.629136 5 Br s
147 -3.033950 5 Br s 24 -2.908448 1 C dxx
27 -2.905112 1 C dyy 29 -2.905104 1 C dzz
Vector 110 Occ=0.000000D+00 E= 7.206649D-01
MO Center= 3.4D-01, -4.4D-02, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.713528 4 Cl s 125 -5.518290 4 Cl s
35 -3.777624 2 Cl s 51 3.648570 2 Cl s
16 -3.122823 1 C py 17 2.367187 1 C pz
108 -2.151921 4 Cl s 204 1.971044 5 Br fxyz
72 -1.936029 3 Cl s 88 1.869846 3 Cl s
Vector 111 Occ=0.000000D+00 E= 7.206663D-01
MO Center= 3.4D-01, 4.4D-02, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.479418 3 Cl s 88 -5.292322 3 Cl s
35 -4.416674 2 Cl s 51 4.265629 2 Cl s
17 -3.122747 1 C pz 16 -2.367278 1 C py
71 -2.063728 3 Cl s 91 -1.705487 3 Cl pz
34 1.663418 2 Cl s 53 -1.432163 2 Cl py
Vector 112 Occ=0.000000D+00 E= 7.350889D-01
MO Center= 6.8D-01, -1.1D-05, -9.9D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -11.798614 1 C s 10 11.529343 1 C s
147 3.271653 5 Br s 51 3.025761 2 Cl s
88 3.026035 3 Cl s 125 3.025810 4 Cl s
6 -2.689277 1 C s 11 2.025484 1 C px
35 -1.951915 2 Cl s 72 -1.952470 3 Cl s
Vector 113 Occ=0.000000D+00 E= 7.433987D-01
MO Center= 1.3D+00, 1.2D-05, 1.5D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 2.007718 5 Br fyyz 208 1.506532 5 Br fyzz
209 -0.669229 5 Br fzzz 206 -0.502213 5 Br fyyy
50 -0.396336 2 Cl pz 86 -0.386439 3 Cl py
123 0.300082 4 Cl py 124 0.272915 4 Cl pz
197 -0.220312 5 Br fyyz 54 0.208423 2 Cl pz
Vector 114 Occ=0.000000D+00 E= 8.037233D-01
MO Center= -9.6D-01, -5.6D-04, -4.7D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.832131 1 C s 35 -8.044231 2 Cl s
72 -8.048973 3 Cl s 109 -8.046820 4 Cl s
14 -5.645210 1 C s 6 -4.300538 1 C s
11 -3.710146 1 C px 146 -2.687594 5 Br s
34 2.574322 2 Cl s 51 2.573346 2 Cl s
Vector 115 Occ=0.000000D+00 E= 8.070413D-01
MO Center= 9.3D-02, -1.1D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.085594 3 Cl s 156 3.046106 5 Br pz
202 -2.295053 5 Br fxxz 109 -2.243268 4 Cl s
35 -1.856564 2 Cl s 71 -1.847916 3 Cl s
153 1.573850 5 Br pz 162 1.317593 5 Br pz
87 1.287945 3 Cl pz 207 -1.282926 5 Br fyyz
Vector 116 Occ=0.000000D+00 E= 8.070454D-01
MO Center= 9.2D-02, 1.1D-01, 2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.657688 2 Cl s 109 -3.427278 4 Cl s
155 -3.046076 5 Br py 201 2.295013 5 Br fxxy
34 -1.653321 2 Cl s 152 -1.573835 5 Br py
108 1.550066 4 Cl s 161 -1.317625 5 Br py
206 1.283051 5 Br fyyy 208 1.283432 5 Br fyzz
Vector 117 Occ=0.000000D+00 E= 8.410852D-01
MO Center= 8.6D-01, 3.7D-05, -1.1D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.655494 1 C s 10 11.731474 1 C s
146 7.388512 5 Br s 147 4.300804 5 Br s
178 -4.249531 5 Br dxx 51 -4.189675 2 Cl s
88 -4.189493 3 Cl s 125 -4.189462 4 Cl s
184 -4.046523 5 Br dxx 145 -3.788029 5 Br s
Vector 118 Occ=0.000000D+00 E= 8.964277D-01
MO Center= 7.0D-01, 2.8D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.809578 2 Cl s 109 -4.033612 4 Cl s
155 3.742761 5 Br py 72 -2.776107 3 Cl s
34 -2.455222 2 Cl s 201 -2.329576 5 Br fxxy
12 -2.243308 1 C py 152 1.934920 5 Br py
204 1.676316 5 Br fxyz 206 -1.643147 5 Br fyyy
Vector 119 Occ=0.000000D+00 E= 8.964294D-01
MO Center= 7.0D-01, -2.8D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.260392 3 Cl s 109 -5.534179 4 Cl s
156 -3.742741 5 Br pz 204 2.825944 5 Br fxyz
202 2.329499 5 Br fxxz 71 -2.257261 3 Cl s
13 2.243272 1 C pz 108 1.995395 4 Cl s
153 -1.934906 5 Br pz 207 1.643185 5 Br fyyz
Vector 120 Occ=0.000000D+00 E= 9.524595D-01
MO Center= 9.9D-01, -3.8D-04, 3.4D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.851812 1 C s 146 -13.720773 5 Br s
147 -10.782175 5 Br s 10 9.129288 1 C s
160 5.509861 5 Br px 154 5.043830 5 Br px
145 3.828214 5 Br s 51 -3.468756 2 Cl s
88 -3.467933 3 Cl s 125 -3.465876 4 Cl s
Vector 121 Occ=0.000000D+00 E= 9.580369D-01
MO Center= 1.3D+00, -2.1D-02, 3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 6.582106 5 Br pz 155 6.294998 5 Br py
162 4.009838 5 Br pz 207 -3.922540 5 Br fyyz
209 -3.922540 5 Br fzzz 161 3.834867 5 Br py
206 -3.751393 5 Br fyyy 208 -3.751448 5 Br fyzz
153 3.474824 5 Br pz 152 3.323255 5 Br py
Vector 122 Occ=0.000000D+00 E= 9.580431D-01
MO Center= 1.3D+00, 2.2D-02, -3.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.582126 5 Br py 156 -6.294861 5 Br pz
161 4.009848 5 Br py 206 -3.922440 5 Br fyyy
208 -3.922860 5 Br fyzz 162 -3.834910 5 Br pz
207 3.751621 5 Br fyyz 209 3.751309 5 Br fzzz
125 -3.467048 4 Cl s 152 3.474830 5 Br py
Vector 123 Occ=0.000000D+00 E= 9.977632D-01
MO Center= -1.4D-01, -2.9D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.565693 1 C py 35 -3.429124 2 Cl s
109 2.112488 4 Cl s 201 -2.113960 5 Br fxxy
185 1.988317 5 Br dxy 16 1.364253 1 C py
72 1.316640 3 Cl s 161 -1.246238 5 Br py
124 -0.871604 4 Cl pz 102 -0.853478 3 Cl dyz
Vector 124 Occ=0.000000D+00 E= 9.977686D-01
MO Center= -1.4D-01, 2.9D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.565808 1 C pz 72 3.199711 3 Cl s
109 -2.739901 4 Cl s 202 -2.114113 5 Br fxxz
186 1.988240 5 Br dxz 17 1.363993 1 C pz
162 -1.246017 5 Br pz 65 1.046753 2 Cl dyz
50 -0.868785 2 Cl pz 123 -0.865162 4 Cl py
Vector 125 Occ=0.000000D+00 E= 1.061898D+00
MO Center= 9.3D-01, 1.8D-05, -1.4D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.871056 1 C s 160 12.412184 5 Br px
51 -8.720530 2 Cl s 88 -8.720407 3 Cl s
125 -8.720369 4 Cl s 147 -8.408835 5 Br s
154 7.846513 5 Br px 203 -7.324175 5 Br fxyy
205 -7.324209 5 Br fxzz 184 -5.131554 5 Br dxx
Vector 126 Occ=0.000000D+00 E= 1.116347D+00
MO Center= 4.0D-01, 1.2D-05, 1.2D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.305711 1 C s 154 4.211260 5 Br px
11 3.876004 1 C px 51 -3.570152 2 Cl s
88 -3.570151 3 Cl s 125 -3.570099 4 Cl s
146 -3.329824 5 Br s 15 -2.572319 1 C px
10 -2.526872 1 C s 151 2.198056 5 Br px
Vector 127 Occ=0.000000D+00 E= 1.159295D+00
MO Center= 3.0D-01, 3.9D-03, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -3.890827 5 Br fxxz 13 3.651367 1 C pz
201 -2.485144 5 Br fxxy 156 2.357677 5 Br pz
12 2.332363 1 C py 72 2.029109 3 Cl s
155 1.505881 5 Br py 35 -1.480980 2 Cl s
26 1.362231 1 C dxz 153 1.270066 5 Br pz
Vector 128 Occ=0.000000D+00 E= 1.159296D+00
MO Center= 3.0D-01, -3.8D-03, 1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.890832 5 Br fxxy 12 3.651770 1 C py
202 2.485188 5 Br fxxz 28 2.387290 1 C dyz
155 2.357771 5 Br py 13 -2.332347 1 C pz
109 2.026831 4 Cl s 156 -1.505984 5 Br pz
35 -1.488429 2 Cl s 25 1.362098 1 C dxy
Vector 129 Occ=0.000000D+00 E= 1.217820D+00
MO Center= -2.7D-01, -2.6D-02, -4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.369251 3 Cl s 13 3.335755 1 C pz
26 -3.044259 1 C dxz 109 -2.519684 4 Cl s
88 -2.322068 3 Cl s 17 -2.015500 1 C pz
35 -1.849747 2 Cl s 202 1.837591 5 Br fxxz
28 -1.826398 1 C dyz 87 1.355746 3 Cl pz
Vector 130 Occ=0.000000D+00 E= 1.217825D+00
MO Center= -2.7D-01, 2.6D-02, 4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.977319 2 Cl s 109 -3.590459 4 Cl s
12 -3.335781 1 C py 25 3.044418 1 C dxy
28 -2.140756 1 C dyz 51 -2.113912 2 Cl s
16 2.015440 1 C py 125 1.908053 4 Cl s
201 -1.837735 5 Br fxxy 49 -1.246209 2 Cl py
Vector 131 Occ=0.000000D+00 E= 1.287412D+00
MO Center= 5.2D-01, 2.1D-05, 1.9D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.028817 1 C s 11 7.815927 1 C px
178 -5.965102 5 Br dxx 200 4.602605 5 Br fxxx
160 3.655721 5 Br px 15 -3.579504 1 C px
184 -3.419029 5 Br dxx 146 2.572021 5 Br s
181 -2.410333 5 Br dyy 183 -2.410336 5 Br dzz
Vector 132 Occ=0.000000D+00 E= 1.465661D+00
MO Center= -4.7D-01, -1.7D-06, -2.2D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.430754 1 C s 14 -13.155492 1 C s
146 -9.957319 5 Br s 6 -5.480874 1 C s
27 -5.049772 1 C dyy 29 -5.049698 1 C dzz
24 -4.994439 1 C dxx 178 3.513967 5 Br dxx
51 3.094743 2 Cl s 88 3.094675 3 Cl s
Vector 133 Occ=0.000000D+00 E= 1.682385D+00
MO Center= -9.7D-01, -8.2D-01, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.390770 3 Cl s 109 -11.115879 4 Cl s
88 -3.867078 3 Cl s 125 3.773888 4 Cl s
98 -3.632249 3 Cl dxx 103 -3.636485 3 Cl dzz
101 -3.614888 3 Cl dyy 135 3.544649 4 Cl dxx
138 3.561107 4 Cl dyy 140 3.515286 4 Cl dzz
Vector 134 Occ=0.000000D+00 E= 1.682390D+00
MO Center= -9.7D-01, 8.2D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 12.994337 2 Cl s 109 -6.733432 4 Cl s
72 -6.260766 3 Cl s 51 -4.411708 2 Cl s
64 -4.167076 2 Cl dyy 61 -4.143604 2 Cl dxx
66 -4.105091 2 Cl dzz 125 2.286071 4 Cl s
140 2.187354 4 Cl dzz 135 2.147135 4 Cl dxx
Vector 135 Occ=0.000000D+00 E= 1.701278D+00
MO Center= -1.5D-01, -4.6D-05, 2.4D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 39.395145 5 Br s 145 -11.909319 5 Br s
181 -11.267100 5 Br dyy 183 -11.267102 5 Br dzz
178 -10.675944 5 Br dxx 10 9.259207 1 C s
35 -7.111367 2 Cl s 72 -7.109775 3 Cl s
109 -7.112826 4 Cl s 14 -6.417853 1 C s
Vector 136 Occ=0.000000D+00 E= 1.829700D+00
MO Center= 1.0D+00, 8.8D-07, 4.9D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 56.424208 5 Br s 145 -17.411937 5 Br s
178 -16.621295 5 Br dxx 181 -16.125625 5 Br dyy
183 -16.125648 5 Br dzz 147 11.691001 5 Br s
187 -9.198180 5 Br dyy 189 -9.198167 5 Br dzz
184 -8.572169 5 Br dxx 10 -7.256683 1 C s
Vector 137 Occ=0.000000D+00 E= 1.898091D+00
MO Center= 1.3D+00, 4.0D-02, -1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.145726 2 Cl s 51 -2.054711 2 Cl s
193 -1.677862 5 Br fxyy 195 1.677945 5 Br fxzz
72 -1.644984 3 Cl s 88 1.575219 3 Cl s
203 1.239029 5 Br fxyy 205 -1.239003 5 Br fxzz
181 -1.095810 5 Br dyy 183 1.095338 5 Br dzz
Vector 138 Occ=0.000000D+00 E= 1.898092D+00
MO Center= 1.3D+00, -4.0D-02, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.355889 5 Br fxyz 204 -2.478096 5 Br fxyz
109 2.188517 4 Cl s 182 2.191123 5 Br dyz
125 -2.095693 4 Cl s 176 -2.104852 5 Br dyz
72 -1.527910 3 Cl s 88 1.462996 3 Cl s
188 -0.975601 5 Br dyz 17 0.949243 1 C pz
Vector 139 Occ=0.000000D+00 E= 1.921173D+00
MO Center= 1.5D+00, -3.1D-06, 2.7D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.729396 5 Br fyyz 198 2.048246 5 Br fyzz
207 -1.829211 5 Br fyyz 208 -1.372692 5 Br fyzz
199 -0.909923 5 Br fzzz 196 -0.682816 5 Br fyyy
209 0.609614 5 Br fzzz 206 0.457483 5 Br fyyy
57 0.145787 2 Cl dxz 93 0.142138 3 Cl dxy
Vector 140 Occ=0.000000D+00 E= 1.942509D+00
MO Center= 1.4D+00, 1.8D-05, 1.1D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.798807 1 C s 147 -3.091067 5 Br s
198 2.677941 5 Br fyzz 10 2.276395 1 C s
146 -2.151779 5 Br s 197 -2.009622 5 Br fyyz
51 -1.933778 2 Cl s 88 -1.933731 3 Cl s
125 -1.934045 4 Cl s 208 -1.874196 5 Br fyzz
Vector 141 Occ=0.000000D+00 E= 1.956062D+00
MO Center= 1.5D+00, 6.8D-02, -6.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.898672 2 Cl s 88 -3.816401 3 Cl s
16 -2.987557 1 C py 17 -2.619156 1 C pz
155 -1.896307 5 Br py 193 -1.696177 5 Br fxyy
195 1.696167 5 Br fxzz 156 -1.662480 5 Br pz
179 1.289522 5 Br dxy 203 1.259739 5 Br fxyy
Vector 142 Occ=0.000000D+00 E= 1.956065D+00
MO Center= 1.5D+00, -6.8D-02, 6.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.454328 4 Cl s 194 3.392378 5 Br fxyz
17 -2.987558 1 C pz 16 2.619282 1 C py
204 -2.519533 5 Br fxyz 88 -2.298171 3 Cl s
51 -2.156430 2 Cl s 156 -1.896066 5 Br pz
182 -1.779053 5 Br dyz 155 1.662195 5 Br py
Vector 143 Occ=0.000000D+00 E= 1.980067D+00
MO Center= 1.2D+00, 4.1D-03, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -3.288218 5 Br fxxz 192 3.048157 5 Br fxxz
72 1.571413 3 Cl s 13 1.455663 1 C pz
201 -1.187952 5 Br fxxy 191 1.101317 5 Br fxxy
197 -0.947192 5 Br fyyz 199 -0.947134 5 Br fzzz
180 0.846491 5 Br dxz 35 -0.837146 2 Cl s
Vector 144 Occ=0.000000D+00 E= 1.980069D+00
MO Center= 1.2D+00, -4.1D-03, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.288217 5 Br fxxy 191 3.048118 5 Br fxxy
12 1.455740 1 C py 109 1.390731 4 Cl s
35 -1.331513 2 Cl s 202 1.188064 5 Br fxxz
192 -1.101214 5 Br fxxz 194 1.003215 5 Br fxyz
196 -0.947167 5 Br fyyy 198 -0.947158 5 Br fyzz
Vector 145 Occ=0.000000D+00 E= 2.001461D+00
MO Center= 1.2D+00, 1.3D-03, 1.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.755424 5 Br pz 153 2.742032 5 Br pz
180 -2.727486 5 Br dxz 174 2.200144 5 Br dxz
194 1.750164 5 Br fxyz 159 -1.566029 5 Br pz
197 -1.526842 5 Br fyyz 199 -1.526873 5 Br fzzz
186 1.480950 5 Br dxz 202 -1.393568 5 Br fxxz
Vector 146 Occ=0.000000D+00 E= 2.001463D+00
MO Center= 1.2D+00, -1.3D-03, -1.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.755444 5 Br py 152 2.742044 5 Br py
179 -2.727467 5 Br dxy 173 2.200121 5 Br dxy
194 -1.588539 5 Br fxyz 158 -1.566037 5 Br py
196 -1.526881 5 Br fyyy 198 -1.526872 5 Br fyzz
185 1.480950 5 Br dxy 201 -1.393603 5 Br fxxy
Vector 147 Occ=0.000000D+00 E= 2.060888D+00
MO Center= 1.3D+00, 1.5D-05, 1.7D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.466333 5 Br s 178 -5.211537 5 Br dxx
147 4.834429 5 Br s 14 4.420294 1 C s
145 -2.967827 5 Br s 154 2.966403 5 Br px
10 -2.778795 1 C s 51 -2.499896 2 Cl s
88 -2.499840 3 Cl s 125 -2.499887 4 Cl s
Vector 148 Occ=0.000000D+00 E= 2.094880D+00
MO Center= 4.1D-01, 9.3D-06, 2.5D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.386261 5 Br s 10 -7.252450 1 C s
14 -6.328780 1 C s 181 -5.661279 5 Br dyy
183 -5.661272 5 Br dzz 145 -5.582977 5 Br s
147 3.865553 5 Br s 178 -3.869066 5 Br dxx
160 -3.351749 5 Br px 187 -2.798257 5 Br dyy
Vector 149 Occ=0.000000D+00 E= 2.155185D+00
MO Center= -9.8D-01, -3.6D-05, 3.5D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.190014 2 Cl pz 83 -1.160258 3 Cl py
44 1.091739 2 Cl pz 80 1.064442 3 Cl py
120 0.900920 4 Cl py 50 0.877874 2 Cl pz
86 0.855924 3 Cl py 117 -0.826519 4 Cl py
121 0.819694 4 Cl pz 118 -0.751998 4 Cl pz
Vector 150 Occ=0.000000D+00 E= 2.170256D+00
MO Center= -8.9D-01, -2.5D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.171475 5 Br pz 153 2.388764 5 Br pz
202 -1.443113 5 Br fxxz 159 -1.396005 5 Br pz
192 -1.399107 5 Br fxxz 207 -1.368465 5 Br fyyz
209 -1.368484 5 Br fzzz 84 -1.131720 3 Cl pz
197 -1.120062 5 Br fyyz 199 -1.120036 5 Br fzzz
Vector 151 Occ=0.000000D+00 E= 2.170257D+00
MO Center= -8.9D-01, 2.5D-01, 1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.171594 5 Br py 152 2.388832 5 Br py
201 -1.443144 5 Br fxxy 158 -1.396045 5 Br py
191 -1.399159 5 Br fxxy 206 -1.368527 5 Br fyyy
208 -1.368527 5 Br fyzz 46 -1.161328 2 Cl py
196 -1.120072 5 Br fyyy 198 -1.120072 5 Br fyzz
Vector 152 Occ=0.000000D+00 E= 2.184982D+00
MO Center= -1.4D-01, -1.4D-05, -4.1D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.976464 1 C s 154 11.737162 5 Br px
146 -11.152860 5 Br s 151 6.714689 5 Br px
147 -6.032049 5 Br s 160 5.741413 5 Br px
203 -5.625657 5 Br fxyy 205 -5.625606 5 Br fxzz
190 -4.020603 5 Br fxxx 157 -3.992425 5 Br px
Vector 153 Occ=0.000000D+00 E= 2.217249D+00
MO Center= -8.7D-01, -2.3D-01, 5.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.899488 5 Br pz 155 3.090636 5 Br py
153 2.234169 5 Br pz 152 1.770746 5 Br py
202 -1.482066 5 Br fxxz 159 -1.307199 5 Br pz
207 -1.231028 5 Br fyyz 209 -1.231035 5 Br fzzz
201 -1.174624 5 Br fxxy 192 -1.096627 5 Br fxxz
Vector 154 Occ=0.000000D+00 E= 2.217250D+00
MO Center= -8.7D-01, 2.3D-01, -5.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.900159 5 Br py 156 -3.090038 5 Br pz
152 2.234551 5 Br py 153 -1.770403 5 Br pz
201 -1.482271 5 Br fxxy 158 -1.307423 5 Br py
83 1.241121 3 Cl py 206 -1.231281 5 Br fyyy
208 -1.231264 5 Br fyzz 202 1.174424 5 Br fxxz
Vector 155 Occ=0.000000D+00 E= 2.270471D+00
MO Center= 2.3D-01, 7.1D-02, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 12.316226 5 Br pz 155 11.300218 5 Br py
153 7.051391 5 Br pz 152 6.469697 5 Br py
207 -4.345526 5 Br fyyz 209 -4.345382 5 Br fzzz
159 -4.177731 5 Br pz 192 -4.009945 5 Br fxxz
202 -3.986278 5 Br fxxz 206 -3.986916 5 Br fyyy
Vector 156 Occ=0.000000D+00 E= 2.270474D+00
MO Center= 2.3D-01, -7.1D-02, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.316360 5 Br py 156 -11.298650 5 Br pz
152 7.051464 5 Br py 153 -6.468796 5 Br pz
206 -4.345466 5 Br fyyy 208 -4.345482 5 Br fyzz
158 -4.177768 5 Br py 191 -4.010006 5 Br fxxy
201 -3.986294 5 Br fxxy 207 3.986413 5 Br fyyz
Vector 157 Occ=0.000000D+00 E= 2.273494D+00
MO Center= -9.9D-01, 3.4D-05, 5.2D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.065484 2 Cl dxz 93 1.038810 3 Cl dxy
130 -0.806549 4 Cl dxy 131 -0.733843 4 Cl dxz
63 -0.711407 2 Cl dxz 99 -0.693584 3 Cl dxy
136 0.538523 4 Cl dxy 137 0.489979 4 Cl dxz
197 -0.430172 5 Br fyyz 207 0.398340 5 Br fyyz
Vector 158 Occ=0.000000D+00 E= 2.291947D+00
MO Center= -8.7D-01, -2.6D-01, 6.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.890353 5 Br py 156 -3.778148 5 Br pz
152 2.802497 5 Br py 153 -2.165129 5 Br pz
206 -1.779229 5 Br fyyy 208 -1.779250 5 Br fyzz
125 -1.735973 4 Cl s 158 -1.669290 5 Br py
191 -1.569605 5 Br fxxy 16 -1.510838 1 C py
Vector 159 Occ=0.000000D+00 E= 2.291948D+00
MO Center= -8.7D-01, 2.6D-01, -6.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.890086 5 Br pz 155 3.778589 5 Br py
153 2.802346 5 Br pz 152 2.165384 5 Br py
207 -1.779117 5 Br fyyz 209 -1.779140 5 Br fzzz
159 -1.669202 5 Br pz 88 -1.656431 3 Cl s
192 -1.569499 5 Br fxxz 17 -1.510756 1 C pz
Vector 160 Occ=0.000000D+00 E= 2.316686D+00
MO Center= 1.7D-01, 3.5D-01, -2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.601592 5 Br py 156 10.093104 5 Br pz
152 8.378143 5 Br py 153 5.791250 5 Br pz
158 -4.963393 5 Br py 206 -4.853809 5 Br fyyy
208 -4.853796 5 Br fyzz 201 -4.801585 5 Br fxxy
196 -4.102244 5 Br fyyy 198 -4.102258 5 Br fyzz
Vector 161 Occ=0.000000D+00 E= 2.316689D+00
MO Center= 1.7D-01, -3.5D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.603497 5 Br pz 155 -10.093444 5 Br py
153 8.379232 5 Br pz 152 -5.791441 5 Br py
159 -4.964039 5 Br pz 207 -4.854486 5 Br fyyz
209 -4.854497 5 Br fzzz 202 -4.802169 5 Br fxxz
197 -4.102768 5 Br fyyz 199 -4.102757 5 Br fzzz
Vector 162 Occ=0.000000D+00 E= 2.335601D+00
MO Center= -8.4D-01, 4.5D-01, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.443889 5 Br pz 57 1.318755 2 Cl dxz
192 -1.081008 5 Br fxxz 63 -1.012329 2 Cl dxz
88 0.926293 3 Cl s 153 0.815522 5 Br pz
84 -0.777618 3 Cl pz 194 0.737506 5 Br fxyz
207 -0.739289 5 Br fyyz 209 -0.739308 5 Br fzzz
Vector 163 Occ=0.000000D+00 E= 2.335602D+00
MO Center= -8.4D-01, -4.5D-01, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.443652 5 Br py 93 1.267256 3 Cl dxy
191 -1.080900 5 Br fxxy 99 -0.974978 3 Cl dxy
51 -0.943561 2 Cl s 46 -0.820408 2 Cl py
152 0.815385 5 Br py 130 0.800864 4 Cl dxy
206 -0.739202 5 Br fyyy 208 -0.739213 5 Br fyzz
Vector 164 Occ=0.000000D+00 E= 2.363689D+00
MO Center= -8.2D-01, 2.3D-05, 5.4D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.755257 1 C s 10 7.394931 1 C s
160 6.263643 5 Br px 154 5.611064 5 Br px
51 -4.326283 2 Cl s 88 -4.326091 3 Cl s
125 -4.326226 4 Cl s 203 -3.379473 5 Br fxyy
205 -3.379510 5 Br fxzz 151 3.242125 5 Br px
Vector 165 Occ=0.000000D+00 E= 2.438925D+00
MO Center= -4.8D-01, 2.9D-05, 4.3D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 13.351345 5 Br px 14 9.958622 1 C s
151 7.685648 5 Br px 146 7.273784 5 Br s
160 6.220424 5 Br px 203 -5.456064 5 Br fxyy
205 -5.456041 5 Br fxzz 157 -4.707619 5 Br px
200 -4.290975 5 Br fxxx 190 -3.833884 5 Br fxxx
Vector 166 Occ=0.000000D+00 E= 2.459795D+00
MO Center= -1.0D+00, -5.9D-05, -1.9D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.994196 2 Cl dyz 96 -0.891181 3 Cl dyz
65 -0.827482 2 Cl dyz 102 0.741736 3 Cl dyz
132 0.544268 4 Cl dyy 134 -0.544293 4 Cl dzz
50 0.478100 2 Cl pz 86 0.466191 3 Cl py
138 -0.453061 4 Cl dyy 140 0.452970 4 Cl dzz
Vector 167 Occ=0.000000D+00 E= 2.508169D+00
MO Center= -8.2D-01, -6.4D-01, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.010156 5 Br pz 109 -1.655870 4 Cl s
72 1.414536 3 Cl s 202 -1.289271 5 Br fxxz
153 1.143850 5 Br pz 135 1.089813 4 Cl dxx
204 -1.015274 5 Br fxyz 98 -0.930977 3 Cl dxx
194 0.868851 5 Br fxyz 197 -0.747631 5 Br fyyz
Vector 168 Occ=0.000000D+00 E= 2.508170D+00
MO Center= -8.2D-01, 6.4D-01, -3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.009916 5 Br py 35 -1.772689 2 Cl s
201 -1.289154 5 Br fxxy 61 1.166703 2 Cl dxx
152 1.143712 5 Br py 72 1.095377 3 Cl s
196 -0.747563 5 Br fyyy 198 -0.747553 5 Br fyzz
156 0.733672 5 Br pz 98 -0.720918 3 Cl dxx
Vector 169 Occ=0.000000D+00 E= 2.528700D+00
MO Center= -9.6D-02, 2.0D-05, 4.1D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 28.056576 5 Br s 154 11.287387 5 Br px
145 -8.123769 5 Br s 181 -7.818081 5 Br dyy
183 -7.818074 5 Br dzz 10 -7.464329 1 C s
151 6.469654 5 Br px 200 -5.771413 5 Br fxxx
14 5.632814 1 C s 178 -5.550102 5 Br dxx
Vector 170 Occ=0.000000D+00 E= 2.566410D+00
MO Center= -8.1D-01, -2.9D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.958139 3 Cl s 156 -3.936233 5 Br pz
109 -3.119084 4 Cl s 202 2.526938 5 Br fxxz
153 -2.245867 5 Br pz 101 -1.521141 3 Cl dyy
197 1.282771 5 Br fyyz 199 1.282769 5 Br fzzz
159 1.268692 5 Br pz 138 1.153163 4 Cl dyy
Vector 171 Occ=0.000000D+00 E= 2.566413D+00
MO Center= -8.1D-01, 2.9D-01, 2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.085529 2 Cl s 155 3.936383 5 Br py
109 -2.769255 4 Cl s 201 -2.527122 5 Br fxxy
152 2.245951 5 Br py 66 -1.570974 2 Cl dzz
72 -1.316416 3 Cl s 196 -1.282841 5 Br fyyy
198 -1.282834 5 Br fyzz 158 -1.268737 5 Br py
Vector 172 Occ=0.000000D+00 E= 2.652187D+00
MO Center= -6.3D-01, 3.5D-02, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.799706 3 Cl s 13 4.246989 1 C pz
35 -2.488460 2 Cl s 109 -2.311195 4 Cl s
202 -1.487465 5 Br fxxz 12 1.456221 1 C py
156 1.250779 5 Br pz 84 1.075821 3 Cl pz
9 -0.993052 1 C pz 71 -0.939660 3 Cl s
Vector 173 Occ=0.000000D+00 E= 2.652200D+00
MO Center= -6.3D-01, -3.5D-02, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.247101 1 C py 109 4.208423 4 Cl s
35 -4.105941 2 Cl s 201 -1.487178 5 Br fxxy
13 -1.456286 1 C pz 155 1.250264 5 Br py
8 -0.992964 1 C py 102 -0.956190 3 Cl dyz
121 -0.914994 4 Cl pz 46 0.877807 2 Cl py
Vector 174 Occ=0.000000D+00 E= 2.655786D+00
MO Center= 3.7D-03, 1.9D-04, -9.6D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 19.479902 5 Br s 154 16.034321 5 Br px
14 14.182373 1 C s 151 9.189951 5 Br px
145 -6.555543 5 Br s 200 -6.241625 5 Br fxxx
181 -6.183933 5 Br dyy 183 -6.183969 5 Br dzz
157 -5.459179 5 Br px 178 -5.343549 5 Br dxx
Vector 175 Occ=0.000000D+00 E= 2.860892D+00
MO Center= -7.7D-01, 3.5D-05, 6.7D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 5.057221 5 Br px 10 4.878412 1 C s
151 2.897981 5 Br px 14 2.192117 1 C s
160 2.142389 5 Br px 203 -1.855872 5 Br fxyy
205 -1.855839 5 Br fxzz 35 -1.781406 2 Cl s
72 -1.780858 3 Cl s 109 -1.781258 4 Cl s
Vector 176 Occ=0.000000D+00 E= 3.156437D+00
MO Center= -5.6D-01, -8.3D-04, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.840564 1 C pz 84 2.272917 3 Cl pz
72 1.947693 3 Cl s 26 -1.628956 1 C dxz
9 1.578108 1 C pz 46 1.529391 2 Cl py
12 1.406847 1 C py 35 -1.230082 2 Cl s
103 1.133193 3 Cl dzz 81 -1.047705 3 Cl pz
Vector 177 Occ=0.000000D+00 E= 3.156445D+00
MO Center= -5.6D-01, 8.3D-04, 1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.840612 1 C py 28 2.038644 1 C dyz
109 1.834760 4 Cl s 46 1.771022 2 Cl py
121 -1.750619 4 Cl pz 25 -1.629040 1 C dxy
8 1.578206 1 C py 35 -1.538675 2 Cl s
13 -1.406924 1 C pz 120 1.387840 4 Cl py
Vector 178 Occ=0.000000D+00 E= 3.284729D+00
MO Center= -3.3D-01, 1.2D-05, 2.6D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 7.497041 5 Br px 151 4.160858 5 Br px
11 3.493201 1 C px 146 -2.799810 5 Br s
178 -2.756929 5 Br dxx 193 -2.618860 5 Br fxyy
195 -2.618859 5 Br fxzz 7 2.514546 1 C px
24 2.488543 1 C dxx 14 2.056200 1 C s
Vector 179 Occ=0.000000D+00 E= 3.442795D+00
MO Center= -4.1D-01, -7.8D-03, -1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.687370 1 C dxz 20 -1.478042 1 C dxz
28 -1.295793 1 C dyz 22 0.998478 1 C dyz
180 0.999586 5 Br dxz 202 -0.975358 5 Br fxxz
13 0.925625 1 C pz 27 0.713663 1 C dyy
29 -0.713703 1 C dzz 21 -0.549859 1 C dyy
Vector 180 Occ=0.000000D+00 E= 3.442795D+00
MO Center= -4.1D-01, 7.8D-03, 1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.686801 1 C dxy 19 -1.477399 1 C dxy
28 1.427857 1 C dyz 22 -1.100441 1 C dyz
179 0.999437 5 Br dxy 201 -0.975395 5 Br fxxy
12 0.925625 1 C py 27 0.648039 1 C dyy
29 -0.648004 1 C dzz 21 -0.499408 1 C dyy
Vector 181 Occ=0.000000D+00 E= 3.456507D+00
MO Center= -4.8D-01, 3.8D-02, 6.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.428716 5 Br py 19 1.367619 1 C dxy
51 1.310035 2 Cl s 25 -1.216044 1 C dxy
125 -1.135267 4 Cl s 22 -1.072613 1 C dyz
16 -0.868868 1 C py 34 -0.836676 2 Cl s
28 0.779680 1 C dyz 152 0.781394 5 Br py
Vector 182 Occ=0.000000D+00 E= 3.456512D+00
MO Center= -4.8D-01, -3.8D-02, -6.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.428621 5 Br pz 88 -1.411745 3 Cl s
20 1.366935 1 C dxz 26 -1.215309 1 C dxz
22 0.982202 1 C dyz 71 0.901489 3 Cl s
17 -0.869059 1 C pz 125 0.857239 4 Cl s
72 0.814148 3 Cl s 153 0.781348 5 Br pz
Vector 183 Occ=0.000000D+00 E= 3.489556D+00
MO Center= -3.4D-01, 9.8D-06, 2.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.979784 5 Br s 154 4.905220 5 Br px
10 -4.283582 1 C s 151 2.799727 5 Br px
11 -2.478258 1 C px 200 -2.376723 5 Br fxxx
203 -2.008700 5 Br fxyy 205 -2.008659 5 Br fxzz
14 1.920634 1 C s 193 -1.902875 5 Br fxyy
Vector 184 Occ=0.000000D+00 E= 4.289560D+00
MO Center= 3.4D-01, 7.9D-06, 1.5D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 12.101995 5 Br px 151 6.505793 5 Br px
145 -5.063111 5 Br s 143 4.673765 5 Br s
190 -4.270803 5 Br fxxx 193 -4.169014 5 Br fxyy
195 -4.169011 5 Br fxzz 35 4.060821 2 Cl s
72 4.060809 3 Cl s 109 4.060821 4 Cl s
Vector 185 Occ=0.000000D+00 E= 4.387423D+00
MO Center= 1.0D+00, -1.1D-01, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -26.141448 5 Br pz 155 25.550045 5 Br py
153 -14.015620 5 Br pz 152 13.698540 5 Br py
192 9.326477 5 Br fxxz 197 9.363204 5 Br fyyz
199 9.363205 5 Br fzzz 191 -9.115488 5 Br fxxy
196 -9.151383 5 Br fyyy 198 -9.151380 5 Br fyzz
Vector 186 Occ=0.000000D+00 E= 4.387442D+00
MO Center= 1.0D+00, 1.1D-01, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.140129 5 Br py 156 25.547327 5 Br pz
152 14.014913 5 Br py 153 13.697087 5 Br pz
191 -9.325998 5 Br fxxy 196 -9.362733 5 Br fyyy
198 -9.362738 5 Br fyzz 192 -9.114494 5 Br fxxz
197 -9.150408 5 Br fyyz 199 -9.150402 5 Br fzzz
Vector 187 Occ=0.000000D+00 E= 4.444481D+00
MO Center= -9.2D-02, -1.1D-04, -4.4D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 9.828480 5 Br px 35 -5.814423 2 Cl s
72 -5.817450 3 Cl s 109 -5.814298 4 Cl s
151 5.238682 5 Br px 146 -4.818039 5 Br s
10 4.771284 1 C s 147 -4.758476 5 Br s
190 -3.654863 5 Br fxxx 143 3.562580 5 Br s
Vector 188 Occ=0.000000D+00 E= 4.452682D+00
MO Center= -4.8D-01, -6.7D-01, 4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 17.499158 5 Br pz 153 9.380041 5 Br pz
109 7.734521 4 Cl s 72 -6.587040 3 Cl s
155 -6.426142 5 Br py 192 -6.303924 5 Br fxxz
197 -6.265886 5 Br fyyz 199 -6.265896 5 Br fzzz
108 4.546105 4 Cl s 202 -4.490011 5 Br fxxz
Vector 189 Occ=0.000000D+00 E= 4.452691D+00
MO Center= -4.8D-01, 6.7D-01, -4.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.499239 5 Br py 152 9.380085 5 Br py
35 8.269416 2 Cl s 156 6.432211 5 Br pz
191 -6.303944 5 Br fxxy 196 -6.265922 5 Br fyyy
198 -6.265930 5 Br fyzz 72 -5.123922 3 Cl s
34 4.860488 2 Cl s 201 -4.490031 5 Br fxxy
Vector 190 Occ=0.000000D+00 E= 4.688567D+00
MO Center= 1.7D+00, 1.4D-05, 1.4D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 47.831466 5 Br px 151 25.868932 5 Br px
14 21.924460 1 C s 190 -16.551885 5 Br fxxx
193 -16.630232 5 Br fxyy 195 -16.630232 5 Br fxzz
146 14.084390 5 Br s 200 -13.660184 5 Br fxxx
203 -13.712126 5 Br fxyy 205 -13.712129 5 Br fxzz
Vector 191 Occ=0.000000D+00 E= 8.550224D+00
MO Center= -4.2D-01, 1.1D-05, 2.5D-05, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.857784 1 C s 6 5.539417 1 C s
14 -5.071444 1 C s 18 -3.196399 1 C dxx
21 -3.198581 1 C dyy 23 -3.198580 1 C dzz
27 -3.174655 1 C dyy 29 -3.174650 1 C dzz
24 -3.139472 1 C dxx 2 -1.805821 1 C s
Vector 192 Occ=0.000000D+00 E= 9.500787D+00
MO Center= 1.5D+00, 1.5D-05, 1.7D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 47.517831 5 Br s 146 37.943245 5 Br s
143 37.065669 5 Br s 145 -20.276360 5 Br s
178 -18.553182 5 Br dxx 181 -17.681263 5 Br dyy
183 -17.681263 5 Br dzz 175 -13.337279 5 Br dyy
177 -13.337279 5 Br dzz 172 -13.098009 5 Br dxx
Vector 193 Occ=0.000000D+00 E= 1.409493D+01
MO Center= -1.0D+00, 1.1D-04, 1.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.043800 2 Cl s 72 3.043220 3 Cl s
109 3.043625 4 Cl s 34 2.791628 2 Cl s
71 2.791112 3 Cl s 108 2.791463 4 Cl s
32 -1.812097 2 Cl s 69 -1.811760 3 Cl s
106 -1.811989 4 Cl s 10 -1.592759 1 C s
Vector 194 Occ=0.000000D+00 E= 1.413387D+01
MO Center= -1.0D+00, 6.9D-03, 8.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.835431 4 Cl s 108 3.745054 4 Cl s
35 -3.218317 2 Cl s 34 -3.142476 2 Cl s
106 -2.388239 4 Cl s 32 2.003972 2 Cl s
129 -1.999614 4 Cl dxx 132 -2.002233 4 Cl dyy
134 -2.002151 4 Cl dzz 55 1.677877 2 Cl dxx
Vector 195 Occ=0.000000D+00 E= 1.413387D+01
MO Center= -1.0D+00, -7.0D-03, -8.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.072665 3 Cl s 71 3.976738 3 Cl s
35 -2.570394 2 Cl s 69 -2.535982 3 Cl s
34 -2.509828 2 Cl s 92 -2.123313 3 Cl dxx
95 -2.123009 3 Cl dyy 97 -2.129093 3 Cl dzz
98 -1.657236 3 Cl dxx 101 -1.651661 3 Cl dyy
Vector 196 Occ=0.000000D+00 E= 2.565175D+01
MO Center= -1.0D+00, -1.0D-04, -6.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.943722 2 Cl pz 38 1.925653 2 Cl pz
77 1.895350 3 Cl py 74 1.877730 3 Cl py
114 -1.471550 4 Cl py 111 -1.457871 4 Cl py
44 -1.370884 2 Cl pz 80 -1.336767 3 Cl py
115 -1.338907 4 Cl pz 112 -1.326460 4 Cl pz
Vector 197 Occ=0.000000D+00 E= 2.568960D+01
MO Center= -1.0D+00, -3.2D-02, -2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.906097 2 Cl pz 38 1.889083 2 Cl pz
115 1.573257 4 Cl pz 112 1.559219 4 Cl pz
76 -1.542765 3 Cl px 73 -1.528979 3 Cl px
44 -1.348285 2 Cl pz 78 1.315222 3 Cl pz
75 1.303491 3 Cl pz 113 1.166191 4 Cl px
Vector 198 Occ=0.000000D+00 E= 2.568960D+01
MO Center= -1.0D+00, 3.2D-02, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.881078 3 Cl py 74 1.864288 3 Cl py
114 1.623106 4 Cl py 111 1.608622 4 Cl py
39 1.563980 2 Cl px 36 1.550005 2 Cl px
80 -1.330601 3 Cl py 40 1.290396 2 Cl py
37 1.278887 2 Cl py 117 -1.148270 4 Cl py
Vector 199 Occ=0.000000D+00 E= 2.581072D+01
MO Center= -1.0D+00, -3.5D-05, -1.1D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.947761 2 Cl px 76 1.947990 3 Cl px
113 1.947771 4 Cl px 36 1.932592 2 Cl px
73 1.932820 3 Cl px 110 1.932602 4 Cl px
154 -1.774923 5 Br px 42 -1.390209 2 Cl px
79 -1.390373 3 Cl px 116 -1.390216 4 Cl px
Vector 200 Occ=0.000000D+00 E= 2.587592D+01
MO Center= -1.0D+00, 5.0D-02, 2.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.015406 2 Cl px 36 2.001212 2 Cl px
77 -1.652374 3 Cl py 74 -1.640739 3 Cl py
42 -1.450950 2 Cl px 113 -1.226594 4 Cl px
110 -1.217955 4 Cl px 115 -1.210085 4 Cl pz
112 -1.201508 4 Cl pz 80 1.189245 3 Cl py
Vector 201 Occ=0.000000D+00 E= 2.587592D+01
MO Center= -1.0D+00, -5.0D-02, -2.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.864904 2 Cl pz 76 1.871650 3 Cl px
38 1.851762 2 Cl pz 73 1.858468 3 Cl px
113 -1.619005 4 Cl px 110 -1.607603 4 Cl px
44 -1.342011 2 Cl pz 79 -1.347456 3 Cl px
116 1.165570 4 Cl px 114 1.071340 4 Cl py
Vector 202 Occ=0.000000D+00 E= 2.704629D+01
MO Center= -9.9D-01, -1.1D-01, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.481129 3 Cl pz 78 2.471464 3 Cl pz
81 -1.961473 3 Cl pz 13 1.706661 1 C pz
37 1.557390 2 Cl py 40 1.551422 2 Cl py
84 1.548190 3 Cl pz 43 -1.229456 2 Cl py
111 -1.225326 4 Cl py 114 -1.220955 4 Cl py
Vector 203 Occ=0.000000D+00 E= 2.704632D+01
MO Center= -9.9D-01, 1.1D-01, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.005314 2 Cl py 40 1.997416 2 Cl py
112 -1.936768 4 Cl pz 115 -1.929390 4 Cl pz
12 1.706743 1 C py 43 -1.586851 2 Cl py
118 1.528159 4 Cl pz 111 1.349207 4 Cl py
114 1.343747 4 Cl py 46 1.261858 2 Cl py
Vector 204 Occ=0.000000D+00 E= 2.721050D+01
MO Center= -1.0D+00, 2.8D-04, 3.8D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.917096 1 C s 37 -1.982576 2 Cl py
40 -1.973056 2 Cl py 75 1.932093 3 Cl pz
78 1.922817 3 Cl pz 10 -1.596361 1 C s
51 -1.602721 2 Cl s 88 -1.602469 3 Cl s
125 -1.602644 4 Cl s 43 1.564861 2 Cl py
Vector 205 Occ=0.000000D+00 E= 3.434177D+01
MO Center= -4.2D-01, 1.1D-05, 2.6D-05, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.676022 1 C s 14 -5.948316 1 C s
2 -4.499947 1 C s 6 4.025355 1 C s
27 -3.835774 1 C dyy 29 -3.835774 1 C dzz
24 -3.794420 1 C dxx 18 -2.775144 1 C dxx
21 -2.780776 1 C dyy 23 -2.780773 1 C dzz
Vector 206 Occ=0.000000D+00 E= 7.766329D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 26.769254 5 Br s 166 -15.986251 5 Br dxx
169 -15.983438 5 Br dyy 171 -15.983438 5 Br dzz
142 15.369616 5 Br s 145 13.238280 5 Br s
144 5.467430 5 Br s 172 -4.090374 5 Br dxx
175 -4.110763 5 Br dyy 177 -4.110763 5 Br dzz
Vector 207 Occ=0.000000D+00 E= 2.201977D+02
MO Center= -1.0D+00, 8.4D-05, 1.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.142675 2 Cl s 68 1.142492 3 Cl s
105 1.142636 4 Cl s 32 -1.019495 2 Cl s
69 -1.019332 3 Cl s 106 -1.019461 4 Cl s
30 -0.897898 2 Cl s 67 -0.897755 3 Cl s
104 -0.897868 4 Cl s 35 0.692594 2 Cl s
Vector 208 Occ=0.000000D+00 E= 2.202261D+02
MO Center= -1.0D+00, -3.2D-01, 7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.591007 4 Cl s 106 -1.420752 4 Cl s
104 -1.250041 4 Cl s 31 -1.041374 2 Cl s
32 0.929936 2 Cl s 109 0.906616 4 Cl s
108 0.883853 4 Cl s 30 0.818200 2 Cl s
107 0.627756 4 Cl s 35 -0.593417 2 Cl s
Vector 209 Occ=0.000000D+00 E= 2.202261D+02
MO Center= -1.0D+00, 3.2D-01, -7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.519884 3 Cl s 69 -1.357240 3 Cl s
31 -1.235840 2 Cl s 67 -1.194160 3 Cl s
32 1.103592 2 Cl s 30 0.970990 2 Cl s
72 0.866083 3 Cl s 71 0.844343 3 Cl s
35 -0.704229 2 Cl s 34 -0.686548 2 Cl s
center of mass
--------------
x = 0.11919718 y = 0.00001685 z = 0.00002569
moments of inertia (a.u.)
------------------
1064.961714355586 -0.004227176373 -0.004758482376
-0.004227176373 1602.495282042567 0.000450686518
-0.004758482376 0.000450686518 1602.484521282065
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.034484 0.005801 0.005801 0.022882
1 0 1 0 0.000027 -0.000739 -0.000739 0.001505
1 0 0 1 0.000046 -0.001153 -0.001153 0.002352
2 2 0 0 -44.674845 -266.725942 -266.725942 488.777039
2 1 1 0 -0.000034 -0.000977 -0.000977 0.001921
2 1 0 1 -0.000114 -0.001189 -0.001189 0.002264
2 0 2 0 -45.184452 -152.022892 -152.022892 258.861332
2 0 1 1 -0.000060 0.000080 0.000080 -0.000219
2 0 0 2 -45.184616 -152.025590 -152.025590 258.866564
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-101811.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1123.8 date: Tue Mar 24 11:21:46 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1124.5
Time prior to 1st pass: 1124.5
Total DFT energy = -3991.949518785984
One electron energy = -6760.237856011119
Coulomb energy = 2335.911131938254
Exchange-Corr. energy = -180.328344261978
Nuclear repulsion energy = 612.705549548859
Numeric. integr. density = 92.000003047757
Total iterative time = 129.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.781954 0.000021 0.000049 0.002100 0.000006 0.000006
2 Cl -1.911271 3.113060 0.678498 0.000000 0.000000 0.000000
3 Cl -1.911287 -0.968944 -3.035230 0.000000 0.000000 0.000000
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 1361.8 date: Tue Mar 24 11:25:44 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1362.5
Time prior to 1st pass: 1362.5
Total DFT energy = -3991.949519724565
One electron energy = -6760.005667529269
Coulomb energy = 2335.806064036519
Exchange-Corr. energy = -180.328740500630
Nuclear repulsion energy = 612.578824268814
Numeric. integr. density = 92.000000298786
Total iterative time = 130.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.801954 0.000021 0.000049 -0.001630 0.000008 0.000010
2 Cl -1.911271 3.113060 0.678498 0.000000 0.000000 0.000000
3 Cl -1.911287 -0.968944 -3.035230 0.000000 0.000000 0.000000
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 1596.9 date: Tue Mar 24 11:29:39 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1597.7
Time prior to 1st pass: 1597.7
Total DFT energy = -3991.949520332915
One electron energy = -6760.121257805980
Coulomb energy = 2335.858310707152
Exchange-Corr. energy = -180.328547496665
Nuclear repulsion energy = 612.641974262579
Numeric. integr. density = 92.000003508868
Total iterative time = 130.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.010021 0.000049 0.000234 0.002026 0.000015
2 Cl -1.911271 3.113060 0.678498 0.000000 0.000000 0.000000
3 Cl -1.911287 -0.968944 -3.035230 0.000000 0.000000 0.000000
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 1824.4 date: Tue Mar 24 11:33:26 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1825.1
Time prior to 1st pass: 1825.1
Total DFT energy = -3991.949520540187
One electron energy = -6760.121249833203
Coulomb energy = 2335.858308192394
Exchange-Corr. energy = -180.328547114241
Nuclear repulsion energy = 612.641968214863
Numeric. integr. density = 92.000003465794
Total iterative time = 130.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 -0.009979 0.000049 0.000234 -0.001991 0.000015
2 Cl -1.911271 3.113060 0.678498 0.000000 0.000000 0.000000
3 Cl -1.911287 -0.968944 -3.035230 0.000000 0.000000 0.000000
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 2061.5 date: Tue Mar 24 11:37:23 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2062.2
Time prior to 1st pass: 2062.2
Total DFT energy = -3991.949520415112
One electron energy = -6760.121257824102
Coulomb energy = 2335.858312941997
Exchange-Corr. energy = -180.328547546120
Nuclear repulsion energy = 612.641972013112
Numeric. integr. density = 92.000003553462
Total iterative time = 130.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.010049 0.000234 -0.000007 0.002005
2 Cl -1.911271 3.113060 0.678498 0.000000 0.000000 0.000000
3 Cl -1.911287 -0.968944 -3.035230 0.000000 0.000000 0.000000
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 2307.5 date: Tue Mar 24 11:41:29 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2308.3
Time prior to 1st pass: 2308.3
Total DFT energy = -3991.949520458454
One electron energy = -6760.121249740949
Coulomb energy = 2335.858305925023
Exchange-Corr. energy = -180.328547058139
Nuclear repulsion energy = 612.641970415611
Numeric. integr. density = 92.000003430158
Total iterative time = 130.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 -0.009951 0.000234 -0.000006 -0.002011
2 Cl -1.911271 3.113060 0.678498 0.000000 0.000000 0.000000
3 Cl -1.911287 -0.968944 -3.035230 0.000000 0.000000 0.000000
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 2548.1 date: Tue Mar 24 11:45:30 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2548.8
Time prior to 1st pass: 2548.8
Total DFT energy = -3991.949527219960
One electron energy = -6760.470650580475
Coulomb energy = 2336.030489537056
Exchange-Corr. energy = -180.329219422570
Nuclear repulsion energy = 612.819853246029
Numeric. integr. density = 92.000003509200
Total iterative time = 78.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 -0.000128 0.000251 0.000059
2 Cl -1.901271 3.113060 0.678498 0.000481 -0.000394 -0.000086
3 Cl -1.911287 -0.968944 -3.035230 0.000000 0.000000 0.000000
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 2778.1 date: Tue Mar 24 11:49:20 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2778.8
Time prior to 1st pass: 2778.8
Total DFT energy = -3991.949527306691
One electron energy = -6759.772221764548
Coulomb energy = 2335.686507811518
Exchange-Corr. energy = -180.327859597609
Nuclear repulsion energy = 612.464046243948
Numeric. integr. density = 92.000003485290
Total iterative time = 79.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000604 -0.000231 -0.000045
2 Cl -1.921271 3.113060 0.678498 -0.000495 0.000494 0.000108
3 Cl -1.911287 -0.968944 -3.035230 0.000000 0.000000 0.000000
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 3010.1 date: Tue Mar 24 11:53:12 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3010.9
Time prior to 1st pass: 3010.9
Total DFT energy = -3991.949522481334
One electron energy = -6759.445302632153
Coulomb energy = 2335.518490261331
Exchange-Corr. energy = -180.326594607952
Nuclear repulsion energy = 612.303884497441
Numeric. integr. density = 92.000003443033
Total iterative time = 133.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000462 -0.000868 -0.000123
2 Cl -1.911271 3.123060 0.678498 -0.000419 0.001559 0.000266
3 Cl -1.911287 -0.968944 -3.035230 0.000000 0.000000 0.000000
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 3307.2 date: Tue Mar 24 11:58:09 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3307.9
Time prior to 1st pass: 3307.9
Total DFT energy = -3991.949523174233
One electron energy = -6760.800526443376
Coulomb energy = 2336.200538172518
Exchange-Corr. energy = -180.330512898221
Nuclear repulsion energy = 612.980977994847
Numeric. integr. density = 92.000003546975
Total iterative time = 133.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000007 0.000912 0.000142
2 Cl -1.911271 3.103060 0.678498 0.000415 -0.001492 -0.000251
3 Cl -1.911287 -0.968944 -3.035230 0.000000 0.000000 0.000000
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 3602.9 date: Tue Mar 24 12:03:05 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3603.6
Time prior to 1st pass: 3603.7
Total DFT energy = -3991.949527900465
One electron energy = -6759.979275090354
Coulomb energy = 2335.789917757922
Exchange-Corr. energy = -180.328135615507
Nuclear repulsion energy = 612.567965047474
Numeric. integr. density = 92.000003470464
Total iterative time = 73.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000262 -0.000117 -0.000313
2 Cl -1.911271 3.113060 0.688498 -0.000104 0.000335 0.000424
3 Cl -1.911287 -0.968944 -3.035230 0.000000 0.000000 0.000000
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 3827.4 date: Tue Mar 24 12:06:49 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3828.2
Time prior to 1st pass: 3828.2
Total DFT energy = -3991.949527912780
One electron energy = -6760.262631070292
Coulomb energy = 2335.926514879660
Exchange-Corr. energy = -180.328943408643
Nuclear repulsion energy = 612.715531686495
Numeric. integr. density = 92.000003526387
Total iterative time = 74.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000219 0.000132 0.000326
2 Cl -1.911271 3.113060 0.668498 0.000086 -0.000233 -0.000402
3 Cl -1.911287 -0.968944 -3.035230 0.000000 0.000000 0.000000
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 4060.4 date: Tue Mar 24 12:10:42 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4061.1
Time prior to 1st pass: 4061.1
Total DFT energy = -3991.949527270033
One electron energy = -6760.470645086655
Coulomb energy = 2336.030488203098
Exchange-Corr. energy = -180.329219446487
Nuclear repulsion energy = 612.819849060011
Numeric. integr. density = 92.000003529980
Total iterative time = 77.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 -0.000128 -0.000071 -0.000233
2 Cl -1.911271 3.113060 0.678498 0.000064 0.000024 0.000026
3 Cl -1.901287 -0.968944 -3.035230 0.000476 0.000120 0.000375
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 4299.4 date: Tue Mar 24 12:14:41 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4300.1
Time prior to 1st pass: 4300.2
Total DFT energy = -3991.949527257874
One electron energy = -6759.772229895765
Coulomb energy = 2335.686511786221
Exchange-Corr. energy = -180.327859578241
Nuclear repulsion energy = 612.464050429912
Numeric. integr. density = 92.000003461424
Total iterative time = 75.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000604 0.000079 0.000237
2 Cl -1.911271 3.113060 0.678498 -0.000082 0.000083 -0.000000
3 Cl -1.921287 -0.968944 -3.035230 -0.000500 -0.000156 -0.000492
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 4543.8 date: Tue Mar 24 12:18:46 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4544.5
Time prior to 1st pass: 4544.6
Total DFT energy = -3991.949527386279
One electron energy = -6760.324116362849
Coulomb energy = 2335.956552976906
Exchange-Corr. energy = -180.329120257903
Nuclear repulsion energy = 612.747156257567
Numeric. integr. density = 92.000003443358
Total iterative time = 75.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000195 -0.000346 -0.000176
2 Cl -1.911271 3.113060 0.678498 -0.000023 -0.000175 -0.000259
3 Cl -1.911287 -0.958944 -3.035230 0.000120 0.000456 0.000324
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 4779.1 date: Tue Mar 24 12:22:41 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4779.9
Time prior to 1st pass: 4779.9
Total DFT energy = -3991.949527257394
One electron energy = -6759.918218225233
Coulomb energy = 2335.760240617866
Exchange-Corr. energy = -180.327960950725
Nuclear repulsion energy = 612.536411300698
Numeric. integr. density = 92.000003547141
Total iterative time = 75.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000285 0.000356 0.000182
2 Cl -1.911271 3.113060 0.678498 0.000005 0.000281 0.000281
3 Cl -1.911287 -0.978944 -3.035230 -0.000148 -0.000492 -0.000442
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 5021.0 date: Tue Mar 24 12:26:43 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5021.8
Time prior to 1st pass: 5021.8
Total DFT energy = -3991.949523557114
One electron energy = -6760.783507036803
Coulomb energy = 2336.191973704883
Exchange-Corr. energy = -180.330463117594
Nuclear repulsion energy = 612.972472892399
Numeric. integr. density = 92.000003505335
Total iterative time = 126.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000013 -0.000184 -0.000869
2 Cl -1.911271 3.113060 0.678498 -0.000011 -0.000174 -0.000139
3 Cl -1.911287 -0.968944 -3.025230 0.000400 0.000346 0.001424
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 5334.1 date: Tue Mar 24 12:31:56 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5334.8
Time prior to 1st pass: 5334.8
Total DFT energy = -3991.949522684388
One electron energy = -6759.462182464744
Coulomb energy = 2335.526984275672
Exchange-Corr. energy = -180.326643269997
Nuclear repulsion energy = 612.312318774680
Numeric. integr. density = 92.000003488741
Total iterative time = 129.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000456 0.000185 0.000850
2 Cl -1.911271 3.113060 0.678498 -0.000007 0.000277 0.000161
3 Cl -1.911287 -0.968944 -3.045230 -0.000413 -0.000372 -0.001510
4 Cl -1.911257 -2.144095 2.356792 0.000000 0.000000 0.000000
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 5626.7 date: Tue Mar 24 12:36:49 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5627.4
Time prior to 1st pass: 5627.5
Total DFT energy = -3991.949527247241
One electron energy = -6760.470645363698
Coulomb energy = 2336.030487491827
Exchange-Corr. energy = -180.329219452549
Nuclear repulsion energy = 612.819850077179
Numeric. integr. density = 92.000003506847
Total iterative time = 81.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 -0.000128 -0.000163 0.000192
2 Cl -1.911271 3.113060 0.678498 0.000064 0.000033 -0.000013
3 Cl -1.911287 -0.968944 -3.035230 0.000059 0.000008 -0.000043
4 Cl -1.901257 -2.144095 2.356792 0.000478 0.000269 -0.000295
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 5882.0 date: Tue Mar 24 12:41:04 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5882.7
Time prior to 1st pass: 5882.7
Total DFT energy = -3991.949527281154
One electron energy = -6759.772228176842
Coulomb energy = 2335.686511061572
Exchange-Corr. energy = -180.327859571994
Nuclear repulsion energy = 612.464049406110
Numeric. integr. density = 92.000003486448
Total iterative time = 78.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000604 0.000169 -0.000173
2 Cl -1.911271 3.113060 0.678498 -0.000082 0.000075 0.000035
3 Cl -1.911287 -0.968944 -3.035230 -0.000087 -0.000044 -0.000081
4 Cl -1.921257 -2.144095 2.356792 -0.000498 -0.000343 0.000377
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 6137.8 date: Tue Mar 24 12:45:20 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 6138.6
Time prior to 1st pass: 6138.6
Total DFT energy = -3991.949526207789
One electron energy = -6760.588908219401
Coulomb energy = 2336.094052602107
Exchange-Corr. energy = -180.329897099679
Nuclear repulsion energy = 612.875226509183
Numeric. integr. density = 92.000003543570
Total iterative time = 133.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000081 -0.000570 0.000331
2 Cl -1.911271 3.113060 0.678498 -0.000027 -0.000322 0.000169
3 Cl -1.911287 -0.968944 -3.035230 -0.000006 0.000029 0.000023
4 Cl -1.911257 -2.134095 2.356792 0.000279 0.000871 -0.000582
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 6456.3 date: Tue Mar 24 12:50:38 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 6457.0
Time prior to 1st pass: 6457.0
Total DFT energy = -3991.949525628689
One electron energy = -6759.655437294387
Coulomb energy = 2335.624227844545
Exchange-Corr. energy = -180.327198488125
Nuclear repulsion energy = 612.408882309278
Numeric. integr. density = 92.000003448888
Total iterative time = 133.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000394 0.000572 -0.000306
2 Cl -1.911271 3.113060 0.678498 0.000009 0.000423 -0.000144
3 Cl -1.911287 -0.968944 -3.035230 -0.000022 -0.000066 -0.000145
4 Cl -1.911257 -2.154095 2.356792 -0.000296 -0.000936 0.000654
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 6760.5 date: Tue Mar 24 12:55:43 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 6761.3
Time prior to 1st pass: 6761.3
Total DFT energy = -3991.949525017773
One electron energy = -6759.609297964852
Coulomb energy = 2335.601009683172
Exchange-Corr. energy = -180.327065786248
Nuclear repulsion energy = 612.385829050155
Numeric. integr. density = 92.000003472629
Total iterative time = 133.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000409 0.000317 -0.000619
2 Cl -1.911271 3.113060 0.678498 -0.000015 0.000177 0.000036
3 Cl -1.911287 -0.968944 -3.035230 0.000003 0.000097 -0.000454
4 Cl -1.911257 -2.144095 2.366792 -0.000323 -0.000649 0.001055
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 7069.5 date: Tue Mar 24 13:00:51 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 7070.3
Time prior to 1st pass: 7070.3
Total DFT energy = -3991.949525655375
One electron energy = -6760.635325615200
Coulomb energy = 2336.117410637499
Exchange-Corr. energy = -180.330032037137
Nuclear repulsion energy = 612.898421359463
Numeric. integr. density = 92.000003520893
Total iterative time = 133.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000065 -0.000319 0.000643
2 Cl -1.911271 3.113060 0.678498 -0.000003 -0.000071 -0.000014
3 Cl -1.911287 -0.968944 -3.035230 -0.000031 -0.000136 0.000337
4 Cl -1.911257 -2.144095 2.346792 0.000308 0.000587 -0.000986
5 Br 2.921413 0.000029 0.000030 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 7387.8 date: Tue Mar 24 13:06:10 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 7388.5
Time prior to 1st pass: 7388.6
Total DFT energy = -3991.949521779407
One electron energy = -6758.935410379684
Coulomb energy = 2335.266669981759
Exchange-Corr. energy = -180.326670917047
Nuclear repulsion energy = 612.045889535565
Numeric. integr. density = 92.000000268189
Total iterative time = 123.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 -0.000517 0.000008 0.000010
2 Cl -1.911271 3.113060 0.678498 -0.000227 0.000216 0.000047
3 Cl -1.911287 -0.968944 -3.035230 -0.000234 -0.000073 -0.000225
4 Cl -1.911257 -2.144095 2.356792 -0.000230 -0.000151 0.000168
5 Br 2.931413 0.000029 0.000030 0.001208 -0.000001 0.000000
atom: 5 xyz: 1(-) wall time: 7684.7 date: Tue Mar 24 13:11:07 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 7685.4
Time prior to 1st pass: 7685.4
Total DFT energy = -3991.949521199339
One electron energy = -6761.312514908519
Coulomb energy = 2336.453405461557
Exchange-Corr. energy = -180.330432871236
Nuclear repulsion energy = 613.240021118860
Numeric. integr. density = 92.000003104718
Total iterative time = 122.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000986 0.000006 0.000006
2 Cl -1.911271 3.113060 0.678498 0.000215 -0.000123 -0.000027
3 Cl -1.911287 -0.968944 -3.035230 0.000210 0.000036 0.000110
4 Cl -1.911257 -2.144095 2.356792 0.000212 0.000082 -0.000090
5 Br 2.911413 0.000029 0.000030 -0.001622 -0.000001 0.000000
atom: 5 xyz: 2(+) wall time: 8007.0 date: Tue Mar 24 13:16:29 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 8007.8
Time prior to 1st pass: 8007.8
Total DFT energy = -3991.949529000284
One electron energy = -6760.120328217346
Coulomb energy = 2335.857751520766
Exchange-Corr. energy = -180.328538467599
Nuclear repulsion energy = 612.641586163895
Numeric. integr. density = 92.000003522894
Total iterative time = 73.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000249 -0.000230 0.000006
2 Cl -1.911271 3.113060 0.678498 0.000201 -0.000022 -0.000015
3 Cl -1.911287 -0.968944 -3.035230 -0.000076 0.000023 -0.000083
4 Cl -1.911257 -2.144095 2.356792 -0.000151 -0.000035 0.000092
5 Br 2.921413 0.010029 0.000030 -0.000222 0.000264 0.000000
atom: 5 xyz: 2(-) wall time: 8273.1 date: Tue Mar 24 13:20:55 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 8273.9
Time prior to 1st pass: 8273.9
Total DFT energy = -3991.949528981021
One electron energy = -6760.120331761625
Coulomb energy = 2335.857753338470
Exchange-Corr. energy = -180.328538428845
Nuclear repulsion energy = 612.641587870979
Numeric. integr. density = 92.000003462553
Total iterative time = 73.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000249 0.000241 0.000006
2 Cl -1.911271 3.113060 0.678498 -0.000212 0.000103 0.000033
3 Cl -1.911287 -0.968944 -3.035230 0.000053 -0.000053 -0.000016
4 Cl -1.911257 -2.144095 2.356792 0.000133 -0.000026 -0.000024
5 Br 2.921413 -0.009971 0.000030 -0.000223 -0.000265 0.000000
atom: 5 xyz: 3(+) wall time: 8529.6 date: Tue Mar 24 13:25:12 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 8530.3
Time prior to 1st pass: 8530.3
Total DFT energy = -3991.949528985293
One electron energy = -6760.120332928585
Coulomb energy = 2335.857753763873
Exchange-Corr. energy = -180.328538453668
Nuclear repulsion energy = 612.641588633086
Numeric. integr. density = 92.000003475234
Total iterative time = 71.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000249 0.000006 -0.000229
2 Cl -1.911271 3.113060 0.678498 0.000038 0.000017 0.000053
3 Cl -1.911287 -0.968944 -3.035230 -0.000212 -0.000049 -0.000107
4 Cl -1.911257 -2.144095 2.356792 0.000147 0.000028 0.000019
5 Br 2.921413 0.000029 0.010030 -0.000223 -0.000001 0.000265
atom: 5 xyz: 3(-) wall time: 8784.8 date: Tue Mar 24 13:29:27 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 8785.5
Time prior to 1st pass: 8785.5
Total DFT energy = -3991.949528996140
One electron energy = -6760.120327036061
Coulomb energy = 2335.857751083211
Exchange-Corr. energy = -180.328538443268
Nuclear repulsion energy = 612.641585399978
Numeric. integr. density = 92.000003510232
Total iterative time = 72.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.791954 0.000021 0.000049 0.000249 0.000005 0.000241
2 Cl -1.911271 3.113060 0.678498 -0.000052 0.000065 -0.000034
3 Cl -1.911287 -0.968944 -3.035230 0.000190 0.000019 0.000008
4 Cl -1.911257 -2.144095 2.356792 -0.000165 -0.000089 0.000049
5 Br 2.921413 0.000029 -0.009970 -0.000222 -0.000001 -0.000265
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.1865 -0.0001 -0.0001 -0.0366 0.0227 0.0022 -0.0366 -0.0045
2 -0.0001 0.2008 -0.0000 0.0241 -0.0890 -0.0124 -0.0075 -0.0351
3 -0.0001 -0.0000 0.2008 0.0052 -0.0133 -0.0319 -0.0235 -0.0179
4 -0.0366 0.0241 0.0052 0.0488 -0.0431 -0.0096 0.0073 -0.0014
5 0.0227 -0.0890 -0.0133 -0.0431 0.1526 0.0271 -0.0029 -0.0228
6 0.0022 -0.0124 -0.0319 -0.0096 0.0271 0.0413 0.0013 -0.0270
7 -0.0366 -0.0075 -0.0235 0.0073 -0.0029 0.0013 0.0488 0.0136
8 -0.0045 -0.0351 -0.0179 -0.0014 -0.0228 -0.0270 0.0136 0.0474
9 -0.0221 -0.0185 -0.0860 -0.0002 -0.0226 -0.0150 0.0420 0.0371
10 -0.0366 -0.0166 0.0182 0.0073 -0.0021 -0.0024 0.0073 0.0026
11 -0.0157 -0.0571 0.0318 -0.0018 -0.0372 0.0156 0.0008 0.0048
12 0.0172 0.0318 -0.0631 -0.0006 0.0124 0.0025 0.0017 0.0117
13 -0.0751 0.0001 0.0002 -0.0221 0.0169 0.0037 -0.0222 -0.0054
14 0.0000 -0.0235 0.0000 0.0206 -0.0063 -0.0024 -0.0064 0.0038
15 0.0000 0.0000 -0.0235 0.0045 -0.0024 0.0044 -0.0201 -0.0034
9 10 11 12 13 14 15
1 -0.0221 -0.0366 -0.0157 0.0172 -0.0751 0.0000 0.0000
2 -0.0185 -0.0166 -0.0571 0.0318 0.0001 -0.0235 0.0000
3 -0.0860 0.0182 0.0318 -0.0631 0.0002 0.0000 -0.0235
4 -0.0002 0.0073 -0.0018 -0.0006 -0.0221 0.0206 0.0045
5 -0.0226 -0.0021 -0.0372 0.0124 0.0169 -0.0063 -0.0024
6 -0.0150 -0.0024 0.0156 0.0025 0.0037 -0.0024 0.0044
7 0.0420 0.0073 0.0008 0.0017 -0.0222 -0.0064 -0.0201
8 0.0371 0.0026 0.0048 0.0117 -0.0054 0.0038 -0.0034
9 0.1467 0.0019 0.0084 -0.0395 -0.0167 -0.0034 -0.0058
10 0.0019 0.0488 0.0297 -0.0326 -0.0221 -0.0142 0.0156
11 0.0084 0.0297 0.0904 -0.0618 -0.0116 -0.0004 0.0058
12 -0.0395 -0.0326 -0.0618 0.1021 0.0129 0.0058 -0.0015
13 -0.0167 -0.0221 -0.0116 0.0129 0.1415 0.0000 -0.0000
14 -0.0034 -0.0142 -0.0004 0.0058 0.0000 0.0265 -0.0000
15 -0.0058 0.0156 0.0058 -0.0015 -0.0000 -0.0000 0.0265
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.3835 [ 6.6454]
d_dipole_x/ = -0.0001 [ -0.0003]
d_dipole_x/ = -0.0001 [ -0.0003]
d_dipole_x/ = -0.1318 [ -0.6332]
d_dipole_x/ = 0.2537 [ 1.2188]
d_dipole_x/ = 0.0272 [ 0.1308]
d_dipole_x/ = -0.1319 [ -0.6336]
d_dipole_x/ = -0.0417 [ -0.2004]
d_dipole_x/ = -0.2473 [ -1.1877]
d_dipole_x/ = -0.1319 [ -0.6333]
d_dipole_x/ = -0.1734 [ -0.8331]
d_dipole_x/ = 0.1911 [ 0.9178]
d_dipole_x/ = -0.7053 [ -3.3877]
d_dipole_x/ = -0.0000 [ -0.0002]
d_dipole_x/ = 0.0000 [ 0.0001]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0001]
d_dipole_y/ = 1.3044 [ 6.2654]
d_dipole_y/ = 0.0000 [ 0.0002]
d_dipole_y/ = 0.2262 [ 1.0866]
d_dipole_y/ = -0.7128 [ -3.4239]
d_dipole_y/ = -0.1354 [ -0.6503]
d_dipole_y/ = -0.0704 [ -0.3381]
d_dipole_y/ = -0.1006 [ -0.4833]
d_dipole_y/ = -0.1892 [ -0.9086]
d_dipole_y/ = -0.1558 [ -0.7485]
d_dipole_y/ = -0.3836 [ -1.8427]
d_dipole_y/ = 0.3240 [ 1.5563]
d_dipole_y/ = -0.0000 [ -0.0001]
d_dipole_y/ = -0.0095 [ -0.0458]
d_dipole_y/ = -0.0000 [ -0.0001]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0000 [ -0.0001]
d_dipole_z/ = -0.0000 [ -0.0002]
d_dipole_z/ = 1.3043 [ 6.2648]
d_dipole_z/ = 0.0493 [ 0.2369]
d_dipole_z/ = -0.1358 [ -0.6525]
d_dipole_z/ = -0.0806 [ -0.3872]
d_dipole_z/ = -0.2206 [ -1.0596]
d_dipole_z/ = -0.1751 [ -0.8410]
d_dipole_z/ = -0.6819 [ -3.2753]
d_dipole_z/ = 0.1713 [ 0.8226]
d_dipole_z/ = 0.3235 [ 1.5540]
d_dipole_z/ = -0.4455 [ -2.1397]
d_dipole_z/ = 0.0000 [ 0.0001]
d_dipole_z/ = -0.0000 [ -0.0001]
d_dipole_z/ = -0.0096 [ -0.0459]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-101811.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-101811.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-101811.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
--------------------------------------------------------------------------
C 1 -7.9195392D-01 2.1186498D-05 4.8657520D-05 1.2000000D+01
Cl 2 -1.9112707D+00 3.1130602D+00 6.7849777D-01 3.4968850D+01
Cl 3 -1.9112872D+00 -9.6894378D-01 -3.0352296D+00 3.4968850D+01
Cl 4 -1.9112574D+00 -2.1440946D+00 2.3567916D+00 3.4968850D+01
Br 5 2.9214133D+00 2.8782450D-05 2.9831244D-05 7.9916500D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.55442D+01
2 -5.23039D-03 1.67356D+01
3 -8.19466D-03 -2.20450D-03 1.67345D+01
4 -1.78693D+00 1.17723D+00 2.56258D-01 1.39550D+00
5 1.10861D+00 -4.34445D+00 -6.47210D-01 -1.23155D+00 4.36337D+00
6 1.06181D-01 -6.07255D-01 -1.55961D+00 -2.74695D-01 7.75388D-01 1.18064D+00
7 -1.78653D+00 -3.66459D-01 -1.14741D+00 2.08477D-01 -8.42744D-02 3.71933D-02 1.39527D+00
8 -2.19201D-01 -1.71502D+00 -8.73408D-01 -3.99026D-02 -6.51549D-01 -7.72529D-01 3.89269D-01 1.35607D+00
9 -1.08088D+00 -9.01067D-01 -4.19629D+00 -5.27919D-03 -6.45334D-01 -4.29178D-01 1.20072D+00 1.06136D+00 4.19442D+00
10 -1.78663D+00 -8.10422D-01 8.90518D-01 2.08384D-01 -6.10364D-02 -6.88476D-02 2.08517D-01 7.43163D-02 5.44598D-02 1.39539D+00
11 -7.64191D-01 -2.78638D+00 1.55418D+00 -5.02359D-02 -1.06512D+00 4.47427D-01 2.21051D-02 1.36676D-01 2.39914D-01 8.48275D-01
12 8.39554D-01 1.55267D+00 -3.07891D+00 -1.74901D-02 3.54121D-01 7.13290D-02 4.84541D-02 3.33857D-01 -1.13052D+00 -9.32257D-01
13 -2.42550D+00 3.82358D-03 6.27197D-03 -4.17991D-01 3.20306D-01 6.96486D-02 -4.19480D-01 -1.02419D-01 -3.16421D-01 -4.18360D-01
14 2.25680D-04 -7.60108D-01 7.32359D-05 3.90570D-01 -1.18762D-01 -4.60322D-02 -1.21829D-01 7.16838D-02 -6.39651D-02 -2.69211D-01
15 4.43044D-05 1.84571D-04 -7.59786D-01 8.53877D-02 -4.56102D-02 8.24882D-02 -3.80879D-01 -6.44725D-02 -1.08960D-01 2.95924D-01
11 12 13 14 15
----- ----- ----- ----- -----
11 2.58480D+00
12 -1.76718D+00 2.91917D+00
13 -2.20091D-01 2.43156D-01 1.77060D+00
14 -8.17996D-03 1.10040D-01 9.97116D-05 3.31095D-01
15 1.10070D-01 -2.88945D-02 -1.70927D-04 -6.00540D-05 3.31042D-01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -41.10 -17.84 10.64 15.08 18.93 44.85
1 -0.00302 -0.00889 -0.00219 -0.00620 -0.00390 -0.06941
2 -0.07107 -0.01457 0.00167 -0.02229 -0.00614 0.00805
3 0.02217 -0.06296 0.01308 -0.01473 -0.02954 0.00860
4 -0.02859 -0.04773 -0.06095 0.01218 0.01244 -0.06378
5 -0.07881 -0.03236 -0.01255 -0.02137 0.01848 0.00779
6 0.01696 -0.04512 -0.01988 0.01269 -0.11754 0.00628
7 -0.01663 0.01024 0.05952 0.03372 0.01463 -0.07776
8 -0.09203 -0.01011 -0.03073 0.03324 -0.07467 0.01285
9 0.03312 -0.07081 -0.00008 -0.04679 -0.01293 0.01199
10 0.02841 0.01311 -0.00562 -0.06419 -0.03699 -0.06569
11 -0.06998 -0.04234 -0.00485 -0.04597 0.06223 0.01074
12 0.03716 -0.07709 0.00530 -0.06499 0.01657 0.01220
13 -0.00381 -0.00856 -0.00230 -0.00603 -0.00352 -0.07177
14 -0.03246 0.02958 0.05964 -0.05826 -0.03285 0.00302
15 -0.00163 -0.05325 0.07111 0.04604 0.00052 0.00057
7 8 9 10 11 12
Frequency 182.19 182.85 235.74 283.48 288.09 410.41
1 -0.00069 -0.00051 0.00669 -0.00096 -0.00162 -0.05519
2 0.02643 0.00057 0.00043 0.03357 -0.05584 -0.00006
3 0.00018 -0.02728 -0.00087 0.05667 0.03287 -0.00043
4 -0.10049 0.02403 -0.06347 -0.02980 0.03125 -0.01611
5 -0.00062 0.01703 -0.02971 0.07603 -0.05397 0.08980
6 -0.01247 -0.06540 -0.00875 -0.04336 -0.06913 0.02193
7 0.03345 -0.09790 -0.06295 0.03938 0.01265 -0.01759
8 0.05872 0.02040 0.01383 0.01013 0.08223 -0.03148
9 -0.02298 -0.00244 0.02583 0.09472 -0.00666 -0.08649
10 0.07413 0.07914 -0.06068 -0.01179 -0.03556 -0.01865
11 0.03328 -0.03754 0.02110 -0.07661 -0.04647 -0.05992
12 0.03883 -0.02778 -0.01948 -0.03105 0.08504 0.06570
13 -0.00038 0.00051 0.07901 0.00112 0.00063 0.02735
14 -0.04628 -0.00028 -0.00000 -0.01058 0.01666 0.00002
15 0.00057 0.04556 0.00029 -0.01753 -0.01005 0.00007
13 14 15
Frequency 669.13 709.23 709.40
1 0.27436 -0.00155 -0.00033
2 0.00134 0.18865 0.19218
3 0.00087 0.19215 -0.18863
4 -0.01978 0.01172 0.00763
5 0.01826 -0.03672 -0.02662
6 0.00261 -0.01393 0.00356
7 -0.02003 -0.01212 0.00640
8 -0.00471 -0.01710 -0.00284
9 -0.01812 -0.03805 0.02262
10 -0.02010 0.00087 -0.01361
11 -0.01278 -0.00581 -0.03169
12 0.01393 -0.00894 0.03395
13 -0.01510 0.00013 0.00000
14 -0.00001 -0.00258 -0.00263
15 -0.00002 -0.00263 0.00258
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -41.103 || -0.019 -0.031 -0.001
2 -17.841 || 0.009 -0.010 0.025
3 10.639 || -0.005 0.014 0.020
4 15.084 || -0.006 -0.012 0.022
5 18.926 || -0.007 -0.029 -0.028
6 44.848 || -0.091 0.008 0.000
7 182.193 || 0.013 -0.006 0.003
8 182.852 || 0.008 0.006 0.008
9 235.741 || -0.211 0.008 -0.003
10 283.482 || -0.001 -0.056 -0.107
11 288.090 || 0.015 0.120 -0.068
12 410.411 || -0.095 -0.013 0.006
13 669.133 || 1.981 0.008 0.006
14 709.232 || -0.012 1.373 1.399
15 709.397 || -0.003 1.401 -1.376
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -41.103 || 0.000056 0.001 0.054 0.016
2 -17.841 || 0.000035 0.001 0.034 0.010
3 10.639 || 0.000026 0.001 0.025 0.008
4 15.084 || 0.000029 0.001 0.028 0.008
5 18.926 || 0.000072 0.002 0.070 0.021
6 44.848 || 0.000362 0.008 0.353 0.107
7 182.193 || 0.000010 0.000 0.009 0.003
8 182.852 || 0.000007 0.000 0.007 0.002
9 235.741 || 0.001932 0.045 1.883 0.570
10 283.482 || 0.000632 0.015 0.616 0.187
11 288.090 || 0.000834 0.019 0.813 0.246
12 410.411 || 0.000398 0.009 0.388 0.117
13 669.133 || 0.170072 3.924 165.794 50.209
14 709.232 || 0.166484 3.841 162.297 49.150
15 709.397 || 0.167144 3.856 162.941 49.345
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:5.8301D-34
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.55421D+01
2 -5.58997D-02 1.68377D+01
3 3.40950D-02 -1.98471D-02 1.68512D+01
4 -1.83121D+00 1.17101D+00 2.49927D-01 1.35444D+00
5 1.15572D+00 -4.30193D+00 -6.65787D-01 -1.18162D+00 4.37712D+00
6 1.88854D-01 -6.18236D-01 -1.53325D+00 -2.50238D-01 7.75715D-01 1.17006D+00
7 -1.82536D+00 -3.43164D-01 -1.15060D+00 1.82164D-01 -1.55358D-02 5.31371D-02 1.35490D+00
8 -2.97484D-01 -1.67886D+00 -8.72722D-01 -5.59239D-02 -6.17636D-01 -7.85129D-01 3.68628D-01 1.35750D+00
9 -1.09901D+00 -9.14443D-01 -4.17509D+00 -1.34281D-02 -6.52201D-01 -4.52815D-01 1.16326D+00 1.05521D+00 4.19135D+00
10 -1.79585D+00 -7.95923D-01 8.74676D-01 1.78412D-01 -9.39588D-03 -4.62779D-02 1.73590D-01 4.59343D-02 2.37380D-03 1.34118D+00
11 -8.16222D-01 -2.77449D+00 1.54382D+00 -4.63522D-02 -1.06922D+00 4.39014D-01 3.27062D-02 1.46141D-01 2.51541D-01 8.36647D-01
12 8.81201D-01 1.54984D+00 -3.06104D+00 -1.15731D-02 3.36885D-01 6.39821D-02 4.22562D-02 3.39724D-01 -1.12792D+00 -9.19882D-01
13 -2.41585D+00 5.44261D-04 3.98736D-03 -4.24867D-01 3.50277D-01 8.78114D-02 -4.24250D-01 -1.21960D-01 -3.36303D-01 -4.24129D-01
14 -6.12867D-03 -7.33117D-01 4.17465D-03 3.95514D-01 -1.12575D-01 -4.46094D-02 -1.22225D-01 6.44797D-02 -7.86285D-02 -2.69182D-01
15 5.94246D-03 -3.65978D-03 -7.29007D-01 8.52208D-02 -4.65559D-02 7.73655D-02 -3.86725D-01 -6.51975D-02 -1.09043D-01 2.98596D-01
11 12 13 14 15
----- ----- ----- ----- -----
11 2.57956D+00
12 -1.76643D+00 2.91855D+00
13 -2.28119D-01 2.46729D-01 1.77838D+00
14 -2.06231D-02 1.20339D-01 -3.41823D-04 3.29540D-01
15 1.13444D-01 -4.06509D-02 -3.79168D-04 2.99909D-04 3.30335D-01
center of mass
--------------
x = 0.11919718 y = 0.00001685 z = 0.00002569
moments of inertia (a.u.)
------------------
1064.961714355586 -0.004227176373 -0.004758482376
-0.004227176373 1602.495282042567 0.000450686518
-0.004758482376 0.000450686518 1602.484521282065
Rotational Constants
--------------------
A= 0.056528 cm-1 ( 0.081329 K)
B= 0.037567 cm-1 ( 0.054049 K)
C= 0.037567 cm-1 ( 0.054049 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 5.246 kcal/mol ( 0.008360 au)
Thermal correction to Energy = 9.033 kcal/mol ( 0.014395 au)
Thermal correction to Enthalpy = 9.625 kcal/mol ( 0.015339 au)
Total Entropy = 82.398 cal/mol-K
- Translational = 41.718 cal/mol-K (mol. weight = 196.8231)
- Rotational = 29.380 cal/mol-K (symmetry # = 1)
- Vibrational = 11.300 cal/mol-K
Cv (constant volume heat capacity) = 18.825 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 12.866 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 0.00
1 -0.03230 -0.06083 -0.01826 -0.00125 -0.00141 -0.00001
2 0.02036 -0.01105 0.00233 0.01128 -0.02991 0.06352
3 -0.00100 0.00558 -0.02383 0.05791 0.03922 0.01035
4 -0.08946 -0.03688 0.00310 0.01271 -0.01483 0.04076
5 0.00006 -0.00099 0.00543 0.02499 -0.05166 0.06901
6 -0.00217 -0.00110 -0.00280 0.01805 0.11689 0.05244
7 -0.01116 -0.05255 -0.07899 -0.03939 -0.02267 -0.01503
8 0.00025 -0.00151 0.00495 -0.03854 0.02897 0.11812
9 -0.00238 -0.00052 -0.00227 0.08788 0.02827 -0.00154
10 0.00371 -0.09307 0.02109 0.02293 0.03326 -0.02576
11 -0.00002 -0.00075 0.00564 0.05370 -0.08810 0.04681
12 -0.00244 -0.00035 -0.00212 0.10798 0.00275 -0.01709
13 -0.03230 -0.06083 -0.01826 -0.00125 -0.00141 -0.00001
14 0.08758 -0.04414 -0.00767 0.00431 -0.00662 0.01555
15 0.00341 0.02628 -0.09492 0.01347 0.00578 0.00728
7 8 9 10 11 12
P.Frequency 182.14 182.57 235.32 283.73 288.18 408.60
1 -0.00064 -0.00175 0.00709 -0.00102 -0.00234 -0.05542
2 0.02394 0.01282 0.00085 0.03400 -0.05581 -0.00025
3 0.01156 -0.02427 -0.00143 0.05643 0.03314 -0.00041
4 -0.10016 -0.02511 -0.06370 -0.02934 0.02842 -0.01436
5 -0.00717 0.01539 -0.02860 0.07696 -0.05497 0.09000
6 0.01711 -0.06456 -0.00687 -0.04336 -0.06903 0.02187
7 0.07368 -0.07289 -0.06299 0.03960 0.00896 -0.01531
8 0.04462 0.04595 0.01029 0.01112 0.08187 -0.03061
9 -0.02016 -0.01305 0.02572 0.09465 -0.00487 -0.08709
10 0.02885 0.10220 -0.05865 -0.01239 -0.03842 -0.01597
11 0.04833 -0.01782 0.02048 -0.07571 -0.04573 -0.06023
12 0.04627 -0.00808 -0.02049 -0.03113 0.08553 0.06551
13 -0.00095 -0.00157 0.08003 0.00108 0.00080 0.02829
14 -0.04113 -0.02097 -0.00107 -0.01052 0.01663 0.00041
15 -0.02065 0.04114 0.00093 -0.01729 -0.01007 -0.00007
13 14 15
P.Frequency 669.84 710.26 710.87
1 0.27399 -0.00421 -0.00559
2 0.00605 0.23374 0.13436
3 -0.00238 0.13433 -0.23383
4 -0.01976 0.01326 0.00449
5 0.01787 -0.04236 -0.01567
6 0.00343 -0.01236 0.00684
7 -0.02003 -0.00967 0.00972
8 -0.00554 -0.01694 0.00204
9 -0.01791 -0.03025 0.03198
10 -0.02021 -0.00264 -0.01281
11 -0.01418 -0.01399 -0.02842
12 0.01516 0.00054 0.03456
13 -0.01488 0.00021 0.00023
14 -0.00010 -0.00303 -0.00177
15 0.00006 -0.00176 0.00300
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.044 0.027 0.001
2 0.000 || -0.083 -0.014 0.008
3 0.000 || 0.023 0.002 0.029
4 0.000 || -0.011 -0.009 -0.001
5 0.000 || -0.013 0.007 0.022
6 0.000 || 0.014 0.027 0.019
7 182.138 || 0.008 -0.010 -0.002
8 182.574 || 0.015 0.001 0.010
9 235.317 || -0.211 0.006 -0.002
10 283.734 || -0.001 -0.058 -0.109
11 288.181 || 0.012 0.122 -0.071
12 408.596 || -0.103 -0.016 0.007
13 669.836 || 1.980 0.044 -0.019
14 710.259 || -0.031 1.700 0.976
15 710.868 || -0.040 0.978 -1.702
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000113 0.003 0.111 0.033
2 0.000 || 0.000307 0.007 0.299 0.091
3 0.000 || 0.000060 0.001 0.059 0.018
4 0.000 || 0.000009 0.000 0.009 0.003
5 0.000 || 0.000031 0.001 0.030 0.009
6 0.000 || 0.000056 0.001 0.054 0.016
7 182.138 || 0.000008 0.000 0.007 0.002
8 182.574 || 0.000014 0.000 0.014 0.004
9 235.317 || 0.001929 0.044 1.880 0.569
10 283.734 || 0.000658 0.015 0.641 0.194
11 288.181 || 0.000863 0.020 0.842 0.255
12 408.596 || 0.000471 0.011 0.459 0.139
13 669.836 || 0.169954 3.921 165.679 50.174
14 710.259 || 0.166524 3.842 162.336 49.161
15 710.868 || 0.167097 3.855 162.894 49.331
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 7248.3s wall: 7959.1s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Br1C1Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 6.000 2.096
2 17.000 1.750
3 17.000 1.750
4 17.000 1.750
5 35.000 2.160
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.79195392 0.00002119 0.00004866 2.096
2 -1.91127069 3.11306016 0.67849777 1.750
3 -1.91128722 -0.96894378 -3.03522964 1.750
4 -1.91125737 -2.14409458 2.35679162 1.750
5 2.92141329 0.00002878 0.00002983 2.160
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 25, 0 ) 0
2 ( 90, 0 ) 0
3 ( 89, 0 ) 0
4 ( 84, 0 ) 0
5 ( 97, 0 ) 0
number of -cosmo- surface points = 385
molecular surface = 124.264 angstrom**2
molecular volume = 79.189 angstrom**3
G(cav/disp) = 1.481 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 209
number of shells: 75
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Br 1.15 112 13.0 590
Grid pruning is: on
Number of quadrature shells: 425
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=pbe formula=Br1C1Cl3 charge=0 mult=1
Time after variat. SCF: 9029.2
Time prior to 1st pass: 9029.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62245598
Stack Space remaining (MW): 62.26 62257980
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -3991.9495304345 -4.60D+03 5.42D-07 2.31D-09 9053.2
d= 0,ls=0.0,diis 2 -3991.9495304326 1.90D-09 3.57D-07 1.71D-08 9077.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244030
Stack Space remaining (MW): 62.26 62257980
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -3991.9525068712 -2.98D-03 1.23D-03 7.11D-04 9104.7
d= 0,ls=0.0,diis 2 -3991.9526133567 -1.06D-04 1.25D-04 8.70D-04 9132.2
d= 0,ls=0.0,diis 3 -3991.9526895535 -7.62D-05 6.15D-05 3.03D-04 9159.6
d= 0,ls=0.0,diis 4 -3991.9527210218 -3.15D-05 2.66D-05 4.16D-05 9187.1
d= 0,ls=0.0,diis 5 -3991.9527263359 -5.31D-06 5.93D-06 2.13D-06 9214.5
d= 0,ls=0.0,diis 6 -3991.9527264912 -1.55D-07 1.29D-06 4.09D-08 9242.0
Total DFT energy = -3991.952726491229
One electron energy = -6760.460983858816
Coulomb energy = 2335.950851289154
Exchange-Corr. energy = -180.326838468313
Nuclear repulsion energy = 612.642043118840
COSMO energy = 0.242201427905
Numeric. integr. density = 92.000003555858
Total iterative time = 212.8s
COSMO solvation results
-----------------------
gas phase energy = -3991.949530432623
sol phase energy = -3991.952726491229
(electrostatic) solvation energy = 0.003196058606 ( 2.01 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.810795D+02
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.000685 5 Br s
Vector 2 Occ=2.000000D+00 E=-1.007301D+02
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653562 2 Cl s 30 0.411830 2 Cl s
Vector 3 Occ=2.000000D+00 E=-1.007300D+02
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.653561 4 Cl s 104 0.411829 4 Cl s
Vector 4 Occ=2.000000D+00 E=-1.007300D+02
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.653562 3 Cl s 67 0.411830 3 Cl s
Vector 5 Occ=2.000000D+00 E=-6.186534D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.969275 5 Br s 143 -0.059940 5 Br s
146 -0.050343 5 Br s 144 -0.030913 5 Br s
166 0.030846 5 Br dxx 169 0.030782 5 Br dyy
171 0.030782 5 Br dzz
Vector 6 Occ=2.000000D+00 E=-5.578129D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.000440 5 Br px
Vector 7 Occ=2.000000D+00 E=-5.577654D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.907969 5 Br pz 149 -0.419509 5 Br py
Vector 8 Occ=2.000000D+00 E=-5.577654D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.907969 5 Br py 150 0.419509 5 Br pz
Vector 9 Occ=2.000000D+00 E=-1.012251D+01
MO Center= -4.2D-01, 1.1D-05, 2.6D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565997 1 C s 2 0.452035 1 C s
10 0.095378 1 C s 14 -0.047508 1 C s
24 -0.028048 1 C dxx 27 -0.028107 1 C dyy
29 -0.028107 1 C dzz
Vector 10 Occ=2.000000D+00 E=-9.222842D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.612473 2 Cl s 32 0.499491 2 Cl s
31 -0.326705 2 Cl s 30 -0.121737 2 Cl s
Vector 11 Occ=2.000000D+00 E=-9.222823D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.612473 4 Cl s 106 0.499490 4 Cl s
105 -0.326705 4 Cl s 104 -0.121737 4 Cl s
Vector 12 Occ=2.000000D+00 E=-9.222786D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.612476 3 Cl s 69 0.499494 3 Cl s
68 -0.326707 3 Cl s 67 -0.121738 3 Cl s
Vector 13 Occ=2.000000D+00 E=-8.451360D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.940046 5 Br s 145 0.064146 5 Br s
Vector 14 Occ=2.000000D+00 E=-7.050775D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.132327 2 Cl py 36 -0.417032 2 Cl px
40 0.305498 2 Cl py 38 0.246868 2 Cl pz
39 -0.112516 2 Cl px 41 0.066604 2 Cl pz
43 0.050364 2 Cl py
Vector 15 Occ=2.000000D+00 E=-7.050754D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -0.857230 4 Cl pz 111 0.779936 4 Cl py
110 0.416974 4 Cl px 115 -0.231278 4 Cl pz
114 0.210424 4 Cl py 113 0.112500 4 Cl px
118 -0.038129 4 Cl pz 117 0.034691 4 Cl py
Vector 16 Occ=2.000000D+00 E=-7.050721D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.104009 3 Cl pz 73 0.417082 3 Cl px
74 0.352501 3 Cl py 78 0.297858 3 Cl pz
76 0.112530 3 Cl px 77 0.095104 3 Cl py
81 0.049105 3 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.037549D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.156858 2 Cl px 37 0.389794 2 Cl py
39 0.312000 2 Cl px 38 0.166326 2 Cl pz
40 0.105124 2 Cl py 42 0.050877 2 Cl px
41 0.044857 2 Cl pz
Vector 18 Occ=2.000000D+00 E=-7.037538D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.159099 4 Cl px 112 0.323575 4 Cl pz
113 0.312605 4 Cl px 111 -0.264026 4 Cl py
115 0.087266 4 Cl pz 114 -0.071206 4 Cl py
116 0.050977 4 Cl px
Vector 19 Occ=2.000000D+00 E=-7.037494D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.158313 3 Cl px 75 -0.381994 3 Cl pz
76 0.312393 3 Cl px 74 -0.174112 3 Cl py
78 -0.103021 3 Cl pz 79 0.050941 3 Cl px
77 -0.046957 3 Cl py
Vector 20 Occ=2.000000D+00 E=-7.037484D+00
MO Center= -1.0D+00, 1.6D+00, 3.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.195522 2 Cl pz 41 0.322425 2 Cl pz
37 -0.288188 2 Cl py 40 -0.077722 2 Cl py
36 -0.074783 2 Cl px 44 0.052588 2 Cl pz
Vector 21 Occ=2.000000D+00 E=-7.037457D+00
MO Center= -1.0D+00, -1.1D+00, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.916265 4 Cl py 112 0.823365 4 Cl pz
114 0.247111 4 Cl py 115 0.222057 4 Cl pz
117 0.040304 4 Cl py 118 0.036217 4 Cl pz
Vector 22 Occ=2.000000D+00 E=-7.037427D+00
MO Center= -1.0D+00, -5.1D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.167594 3 Cl py 75 -0.390461 3 Cl pz
77 0.314893 3 Cl py 78 -0.105305 3 Cl pz
80 0.051359 3 Cl py 73 0.046740 3 Cl px
Vector 23 Occ=2.000000D+00 E=-6.329646D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.018850 5 Br px 154 0.087689 5 Br px
14 0.069524 1 C s 193 -0.032244 5 Br fxyy
195 -0.032244 5 Br fxzz 157 0.031220 5 Br px
190 -0.030525 5 Br fxxx 203 -0.026104 5 Br fxyy
205 -0.026104 5 Br fxzz 200 -0.025886 5 Br fxxx
Vector 24 Occ=2.000000D+00 E=-6.315152D+00
MO Center= 1.5D+00, 1.0D-05, 1.7D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.897446 5 Br pz 152 -0.456588 5 Br py
156 0.058052 5 Br pz 159 0.032801 5 Br pz
155 -0.029535 5 Br py
Vector 25 Occ=2.000000D+00 E=-6.315150D+00
MO Center= 1.5D+00, 2.0D-05, 1.4D-05, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.897446 5 Br py 153 0.456588 5 Br pz
155 0.058052 5 Br py 158 0.032801 5 Br py
156 0.029535 5 Br pz
Vector 26 Occ=2.000000D+00 E=-2.531204D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.965740 5 Br dxx 169 -0.482944 5 Br dyy
171 -0.482993 5 Br dzz 172 0.084022 5 Br dxx
175 -0.044317 5 Br dyy 177 -0.044321 5 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.527577D+00
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.480768 5 Br dxz 167 -0.779490 5 Br dxy
174 0.130096 5 Br dxz 173 -0.068484 5 Br dxy
Vector 28 Occ=2.000000D+00 E=-2.527576D+00
MO Center= 1.5D+00, 1.6D-05, 1.6D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.480768 5 Br dxy 168 0.779490 5 Br dxz
173 0.130096 5 Br dxy 174 0.068484 5 Br dxz
Vector 29 Occ=2.000000D+00 E=-2.516906D+00
MO Center= 1.5D+00, 1.4D-05, 1.7D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.837092 5 Br dyy 171 -0.837063 5 Br dzz
175 0.072502 5 Br dyy 177 -0.072500 5 Br dzz
Vector 30 Occ=2.000000D+00 E=-2.516905D+00
MO Center= 1.5D+00, 1.7D-05, 1.5D-05, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.674155 5 Br dyz 176 0.145002 5 Br dyz
Vector 31 Occ=2.000000D+00 E=-8.902519D-01
MO Center= -6.4D-01, 1.7D-04, 4.6D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.376643 1 C s 34 0.292001 2 Cl s
71 0.291763 3 Cl s 108 0.291988 4 Cl s
33 -0.164083 2 Cl s 70 -0.163950 3 Cl s
107 -0.164069 4 Cl s 144 0.137578 5 Br s
2 -0.112513 1 C s 35 0.112283 2 Cl s
Vector 32 Occ=2.000000D+00 E=-7.852906D-01
MO Center= -9.2D-01, 2.7D-02, 7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.548654 4 Cl s 34 -0.468505 2 Cl s
107 -0.300641 4 Cl s 33 0.256751 2 Cl s
109 0.197733 4 Cl s 35 -0.169055 2 Cl s
106 -0.165230 4 Cl s 32 0.141103 2 Cl s
8 -0.098492 1 C py 105 0.080634 4 Cl s
Vector 33 Occ=2.000000D+00 E=-7.852420D-01
MO Center= -9.2D-01, -2.7D-02, -7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.587363 3 Cl s 34 -0.363031 2 Cl s
70 -0.321839 3 Cl s 108 -0.224230 4 Cl s
72 0.211665 3 Cl s 33 0.198899 2 Cl s
69 -0.176879 3 Cl s 35 -0.130723 2 Cl s
107 0.122851 4 Cl s 32 0.109313 2 Cl s
Vector 34 Occ=2.000000D+00 E=-7.461305D-01
MO Center= 9.8D-01, -7.0D-05, 1.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.556910 5 Br s 146 0.455126 5 Br s
145 0.198926 5 Br s 34 -0.161990 2 Cl s
71 -0.162098 3 Cl s 108 -0.162084 4 Cl s
14 0.122973 1 C s 7 0.094226 1 C px
33 0.087899 2 Cl s 70 0.087963 3 Cl s
Vector 35 Occ=2.000000D+00 E=-5.773653D-01
MO Center= -5.0D-01, -8.1D-05, 3.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.466310 1 C s 34 -0.259907 2 Cl s
71 -0.259880 3 Cl s 108 -0.259817 4 Cl s
144 -0.206269 5 Br s 35 -0.150086 2 Cl s
72 -0.150046 3 Cl s 109 -0.150143 4 Cl s
33 0.143942 2 Cl s 70 0.143925 3 Cl s
Vector 36 Occ=2.000000D+00 E=-4.579928D-01
MO Center= -8.0D-01, -3.4D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -0.206387 4 Cl pz 109 -0.202550 4 Cl s
9 0.199662 1 C pz 120 0.192156 4 Cl py
8 -0.172357 1 C py 108 -0.162264 4 Cl s
83 -0.144660 3 Cl py 13 0.142155 1 C pz
119 0.139696 4 Cl px 112 0.137007 4 Cl pz
Vector 37 Occ=2.000000D+00 E=-4.579229D-01
MO Center= -8.0D-01, 3.4D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.254672 2 Cl py 84 0.248775 3 Cl pz
8 -0.199698 1 C py 35 0.178373 2 Cl s
9 -0.172369 1 C pz 72 -0.173150 3 Cl s
37 -0.168590 2 Cl py 75 -0.164458 3 Cl pz
12 -0.142183 1 C py 34 0.142662 2 Cl s
Vector 38 Occ=2.000000D+00 E=-4.473568D-01
MO Center= 2.2D-01, -1.7D-04, 8.9D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.456503 1 C s 7 0.257505 1 C px
157 -0.222027 5 Br px 11 0.193187 1 C px
144 -0.186975 5 Br s 3 0.167048 1 C px
46 0.130623 2 Cl py 84 -0.126957 3 Cl pz
151 0.125942 5 Br px 146 -0.124485 5 Br s
Vector 39 Occ=2.000000D+00 E=-3.343543D-01
MO Center= -7.8D-01, 5.9D-02, -7.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.287451 4 Cl px 83 -0.276520 3 Cl py
47 0.268333 2 Cl pz 110 0.178990 4 Cl px
74 0.172890 3 Cl py 122 -0.170983 4 Cl px
38 -0.167755 2 Cl pz 86 -0.162837 3 Cl py
50 0.157961 2 Cl pz 45 0.155508 2 Cl px
Vector 40 Occ=2.000000D+00 E=-3.342365D-01
MO Center= -7.8D-01, -5.9D-02, 8.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.255217 3 Cl px 45 0.241690 2 Cl px
120 -0.238981 4 Cl py 121 -0.215720 4 Cl pz
47 -0.164979 2 Cl pz 73 0.158937 3 Cl px
85 -0.151649 3 Cl px 36 -0.150506 2 Cl px
111 0.149313 4 Cl py 48 0.143608 2 Cl px
Vector 41 Occ=2.000000D+00 E=-3.119004D-01
MO Center= -3.4D-01, -2.7D-02, -8.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.270981 2 Cl pz 84 0.267662 3 Cl pz
121 0.268328 4 Cl pz 156 0.176412 5 Br pz
159 0.173903 5 Br pz 75 -0.168226 3 Cl pz
38 -0.166678 2 Cl pz 50 0.167451 2 Cl pz
112 -0.167262 4 Cl pz 124 0.159639 4 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.118818D-01
MO Center= -3.4D-01, 2.5D-02, 1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.270893 3 Cl py 120 0.269009 4 Cl py
46 0.267533 2 Cl py 155 0.176331 5 Br py
158 0.173842 5 Br py 37 -0.168434 2 Cl py
74 -0.166905 3 Cl py 86 0.166520 3 Cl py
111 -0.167105 4 Cl py 123 0.161532 4 Cl py
Vector 43 Occ=2.000000D+00 E=-3.086877D-01
MO Center= -5.3D-01, 3.6D-03, -9.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294540 2 Cl px 82 0.295680 3 Cl px
119 0.292533 4 Cl px 14 -0.258238 1 C s
154 0.183474 5 Br px 36 -0.181743 2 Cl px
73 -0.182436 3 Cl px 110 -0.180518 4 Cl px
157 0.179328 5 Br px 48 0.178071 2 Cl px
Vector 44 Occ=2.000000D+00 E=-2.834618D-01
MO Center= -1.0D+00, -2.3D-03, -2.8D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.348617 2 Cl pz 83 0.340472 3 Cl py
120 -0.264385 4 Cl py 121 -0.240736 4 Cl pz
50 0.231344 2 Cl pz 86 0.225932 3 Cl py
38 -0.211384 2 Cl pz 74 -0.206449 3 Cl py
123 -0.175407 4 Cl py 111 0.160323 4 Cl py
Vector 45 Occ=2.000000D+00 E=-2.738344D-01
MO Center= 5.6D-01, -1.6D-01, 2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.290830 4 Cl px 156 -0.258549 5 Br pz
155 0.257227 5 Br py 159 -0.200489 5 Br pz
158 0.199476 5 Br py 122 0.190392 4 Cl px
110 -0.177811 4 Cl px 162 -0.167296 5 Br pz
161 0.166408 5 Br py 45 -0.156987 2 Cl px
Vector 46 Occ=2.000000D+00 E=-2.738087D-01
MO Center= 5.6D-01, 1.6D-01, -2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.258870 3 Cl px 155 -0.258509 5 Br py
156 -0.257140 5 Br pz 45 0.245606 2 Cl px
158 -0.200459 5 Br py 159 -0.199390 5 Br pz
85 -0.169382 3 Cl px 161 -0.167293 5 Br py
162 -0.166399 5 Br pz 48 0.160706 2 Cl px
Vector 47 Occ=0.000000D+00 E=-1.199911D-01
MO Center= 1.7D-01, -4.3D-04, 6.5D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.007633 1 C s 51 -0.566859 2 Cl s
88 -0.567462 3 Cl s 125 -0.566859 4 Cl s
10 0.561712 1 C s 6 0.549277 1 C s
147 -0.434973 5 Br s 160 0.320636 5 Br px
154 0.312654 5 Br px 46 0.183327 2 Cl py
Vector 48 Occ=0.000000D+00 E=-7.112449D-02
MO Center= -2.4D-01, -1.3D-03, 8.8D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.686955 1 C s 51 -1.202398 2 Cl s
88 -1.204094 3 Cl s 125 -1.204967 4 Cl s
15 -1.188243 1 C px 147 0.621293 5 Br s
11 -0.516065 1 C px 53 0.396516 2 Cl py
91 -0.387182 3 Cl pz 7 -0.369023 1 C px
Vector 49 Occ=0.000000D+00 E=-5.559674D-02
MO Center= -7.2D-01, -3.4D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.639934 4 Cl s 17 -1.116146 1 C pz
88 -0.971345 3 Cl s 16 0.814166 1 C py
51 -0.663879 2 Cl s 13 -0.422630 1 C pz
127 0.362108 4 Cl py 128 -0.360778 4 Cl pz
9 -0.310694 1 C pz 12 0.308154 1 C py
Vector 50 Occ=0.000000D+00 E=-5.548069D-02
MO Center= -7.2D-01, 3.4D-01, -2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.502978 2 Cl s 88 -1.325732 3 Cl s
16 -1.112660 1 C py 17 -0.810784 1 C pz
53 -0.477266 2 Cl py 91 -0.434760 3 Cl pz
12 -0.422008 1 C py 49 -0.351796 2 Cl py
87 -0.312474 3 Cl pz 8 -0.310837 1 C py
Vector 51 Occ=0.000000D+00 E=-7.834511D-03
MO Center= 4.7D-01, -3.7D-03, 4.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.982412 1 C s 147 1.983684 5 Br s
184 -0.647665 5 Br dxx 51 -0.622511 2 Cl s
125 -0.624867 4 Cl s 88 -0.618157 3 Cl s
10 -0.615051 1 C s 15 -0.543213 1 C px
53 0.467277 2 Cl py 91 -0.454839 3 Cl pz
Vector 52 Occ=0.000000D+00 E= 2.318101D-02
MO Center= 3.3D-01, -2.5D-03, 1.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.265257 1 C s 163 1.436423 5 Br px
147 -1.174524 5 Br s 10 1.097166 1 C s
52 0.527007 2 Cl px 89 0.527159 3 Cl px
126 0.527850 4 Cl px 88 -0.469913 3 Cl s
51 -0.467057 2 Cl s 125 -0.467993 4 Cl s
Vector 53 Occ=0.000000D+00 E= 2.676328D-02
MO Center= 5.1D-01, 7.9D-02, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.872114 5 Br pz 17 -0.791123 1 C pz
164 0.705788 5 Br py 16 -0.642296 1 C py
91 0.544470 3 Cl pz 53 0.447389 2 Cl py
54 0.417017 2 Cl pz 128 0.406635 4 Cl pz
90 0.365190 3 Cl py 156 -0.316721 5 Br pz
Vector 54 Occ=0.000000D+00 E= 2.677674D-02
MO Center= 5.1D-01, -8.0D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -0.872613 5 Br py 16 0.796628 1 C py
165 0.706071 5 Br pz 17 -0.643721 1 C pz
127 -0.506008 4 Cl py 53 -0.492756 2 Cl py
128 0.443352 4 Cl pz 91 0.372386 3 Cl pz
90 -0.367183 3 Cl py 155 0.316485 5 Br py
Vector 55 Occ=0.000000D+00 E= 5.793595D-02
MO Center= -1.6D-01, -1.2D-02, 5.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.062686 2 Cl s 164 -1.049596 5 Br py
16 0.995156 1 C py 88 0.840138 3 Cl s
53 0.782581 2 Cl py 165 -0.615375 5 Br pz
17 0.583340 1 C pz 52 -0.585267 2 Cl px
90 0.549525 3 Cl py 91 0.516172 3 Cl pz
Vector 56 Occ=0.000000D+00 E= 5.794810D-02
MO Center= -1.6D-01, 1.0D-02, -3.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.111384 4 Cl s 165 1.049482 5 Br pz
17 -1.001383 1 C pz 88 -0.749478 3 Cl s
128 -0.719158 4 Cl pz 91 -0.684765 3 Cl pz
164 -0.614721 5 Br py 126 0.605102 4 Cl px
16 0.585801 1 C py 127 0.502986 4 Cl py
Vector 57 Occ=0.000000D+00 E= 6.546696D-02
MO Center= 6.5D-01, -8.7D-04, 2.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.477254 1 C s 147 -4.075271 5 Br s
51 -3.309339 2 Cl s 88 -3.323209 3 Cl s
125 -3.295720 4 Cl s 163 2.073496 5 Br px
10 -0.948982 1 C s 52 -0.931204 2 Cl px
89 -0.932316 3 Cl px 126 -0.931300 4 Cl px
Vector 58 Occ=0.000000D+00 E= 6.926314D-02
MO Center= -1.6D-01, -4.1D-02, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.129016 3 Cl s 125 -2.195025 4 Cl s
17 2.110156 1 C pz 51 -0.946305 2 Cl s
123 -0.461499 4 Cl py 54 0.444177 2 Cl pz
87 0.443448 3 Cl pz 89 0.366641 3 Cl px
50 -0.358535 2 Cl pz 13 0.352607 1 C pz
Vector 59 Occ=0.000000D+00 E= 6.928413D-02
MO Center= -1.6D-01, 3.8D-02, 4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.095590 2 Cl s 125 -2.306921 4 Cl s
16 -2.109560 1 C py 88 -0.763638 3 Cl s
124 0.467759 4 Cl pz 49 -0.453639 2 Cl py
90 -0.438987 3 Cl py 52 0.365041 2 Cl px
12 -0.352558 1 C py 35 -0.349253 2 Cl s
Vector 60 Occ=0.000000D+00 E= 9.011340D-02
MO Center= -1.1D-01, -3.5D-04, -5.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.396325 1 C s 147 -11.076156 5 Br s
15 3.641413 1 C px 163 3.194117 5 Br px
160 1.836896 5 Br px 51 -1.638059 2 Cl s
88 -1.645552 3 Cl s 125 -1.603712 4 Cl s
53 1.254594 2 Cl py 91 -1.225470 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.840049D-02
MO Center= 1.1D-01, -1.2D-02, 7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 9.189743 3 Cl s 17 8.141255 1 C pz
51 -6.433720 2 Cl s 16 4.850134 1 C py
125 -2.739723 4 Cl s 91 2.561538 3 Cl pz
53 1.985625 2 Cl py 165 -1.564842 5 Br pz
127 -1.493644 4 Cl py 164 -0.932162 5 Br py
Vector 62 Occ=0.000000D+00 E= 9.845054D-02
MO Center= 1.1D-01, 1.0D-02, -7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.037519 4 Cl s 16 8.130101 1 C py
51 -6.854394 2 Cl s 17 -4.835353 1 C pz
128 -2.153883 4 Cl pz 88 -2.094400 3 Cl s
53 1.686586 2 Cl py 164 -1.564887 5 Br py
90 -1.446349 3 Cl py 127 1.418544 4 Cl py
Vector 63 Occ=0.000000D+00 E= 1.083228D-01
MO Center= -1.1D+00, 2.2D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -7.679852 3 Cl s 51 7.251644 2 Cl s
17 -5.723147 1 C pz 16 -5.689046 1 C py
89 -2.363079 3 Cl px 52 2.230507 2 Cl px
91 -1.834074 3 Cl pz 53 -1.740649 2 Cl py
127 1.482088 4 Cl py 128 1.223022 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 1.083257D-01
MO Center= -1.1D+00, -2.2D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.690096 4 Cl s 16 5.758850 1 C py
17 -5.729459 1 C pz 51 -4.712045 2 Cl s
88 -3.959965 3 Cl s 126 2.658366 4 Cl px
90 -1.894403 3 Cl py 54 1.796516 2 Cl pz
52 -1.437382 2 Cl px 128 -1.440825 4 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.112203D-01
MO Center= -8.4D-01, 5.7D-03, -1.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.099519 1 C s 15 -12.499810 1 C px
51 -12.415981 2 Cl s 88 -12.385827 3 Cl s
125 -12.385532 4 Cl s 147 8.052994 5 Br s
53 3.982816 2 Cl py 91 -3.872005 3 Cl pz
128 3.005576 4 Cl pz 127 -2.734363 4 Cl py
Vector 66 Occ=0.000000D+00 E= 1.132991D-01
MO Center= -1.0D+00, 3.5D-03, 5.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.770103 2 Cl pz 90 1.719374 3 Cl py
127 -1.339681 4 Cl py 128 -1.219420 4 Cl pz
91 -0.555040 3 Cl pz 53 -0.385281 2 Cl py
50 -0.379603 2 Cl pz 86 -0.369625 3 Cl py
123 0.287353 4 Cl py 124 0.261829 4 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.255404D-01
MO Center= -1.0D+00, 4.0D-03, -4.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.167882 1 C s 15 6.184616 1 C px
51 -2.662613 2 Cl s 88 -2.670258 3 Cl s
125 -2.610864 4 Cl s 52 -2.059914 2 Cl px
89 -2.059216 3 Cl px 126 -2.054975 4 Cl px
146 -1.789543 5 Br s 147 -1.505407 5 Br s
Vector 68 Occ=0.000000D+00 E= 1.292210D-01
MO Center= -7.1D-01, -1.9D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.583906 4 Cl s 51 -2.215979 2 Cl s
109 -1.934613 4 Cl s 127 1.703878 4 Cl py
128 -1.664979 4 Cl pz 53 1.612803 2 Cl py
88 -1.300123 3 Cl s 35 1.203891 2 Cl s
91 -1.102330 3 Cl pz 16 -0.891857 1 C py
Vector 69 Occ=0.000000D+00 E= 1.292994D-01
MO Center= -7.1D-01, 1.9D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.370219 3 Cl s 51 -2.800911 2 Cl s
91 2.027096 3 Cl pz 72 -1.814717 3 Cl s
53 1.706170 2 Cl py 35 1.527867 2 Cl s
90 1.012811 3 Cl py 54 0.973160 2 Cl pz
128 0.892782 4 Cl pz 17 -0.877918 1 C pz
Vector 70 Occ=0.000000D+00 E= 1.784699D-01
MO Center= 2.6D-01, -4.5D-02, 6.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.513404 4 Cl s 51 -3.074970 2 Cl s
88 -2.347244 3 Cl s 109 -1.718553 4 Cl s
128 -1.406592 4 Cl pz 127 1.270659 4 Cl py
16 1.241200 1 C py 185 -1.239856 5 Br dxy
17 -1.167170 1 C pz 186 1.171825 5 Br dxz
Vector 71 Occ=0.000000D+00 E= 1.785406D-01
MO Center= 2.6D-01, 4.4D-02, -6.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -4.971696 3 Cl s 51 4.556339 2 Cl s
91 -1.639791 3 Cl pz 72 1.553534 3 Cl s
53 -1.540371 2 Cl py 35 -1.424434 2 Cl s
17 -1.241916 1 C pz 186 1.240068 5 Br dxz
16 -1.185695 1 C py 185 1.170719 5 Br dxy
Vector 72 Occ=0.000000D+00 E= 2.079541D-01
MO Center= 8.5D-01, 7.8D-04, -1.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 83.104282 1 C s 51 -23.269598 2 Cl s
88 -23.276034 3 Cl s 125 -23.297250 4 Cl s
147 -15.363684 5 Br s 53 5.676270 2 Cl py
91 -5.535060 3 Cl pz 128 4.300924 4 Cl pz
163 3.959806 5 Br px 127 -3.911586 4 Cl py
Vector 73 Occ=0.000000D+00 E= 2.171208D-01
MO Center= 1.4D+00, 1.3D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.097120 2 Cl s 88 -12.696266 3 Cl s
16 -10.526110 1 C py 17 -9.086968 1 C pz
53 -2.760854 2 Cl py 91 -2.709089 3 Cl pz
52 1.637203 2 Cl px 89 -1.587257 3 Cl px
164 1.488534 5 Br py 165 1.284794 5 Br pz
Vector 74 Occ=0.000000D+00 E= 2.171980D-01
MO Center= 1.4D+00, -1.3D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.842410 4 Cl s 17 -10.514711 1 C pz
16 9.075985 1 C py 88 -7.802647 3 Cl s
51 -7.129752 2 Cl s 128 -2.200049 4 Cl pz
127 2.057779 4 Cl py 126 1.857109 4 Cl px
90 -1.772699 3 Cl py 54 1.672877 2 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.392665D-01
MO Center= 1.6D+00, -9.1D-04, 2.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 9.267283 5 Br s 184 -4.509726 5 Br dxx
14 3.992672 1 C s 10 3.604248 1 C s
187 -2.864468 5 Br dyy 189 -2.864465 5 Br dzz
51 -2.388254 2 Cl s 88 -2.384787 3 Cl s
125 -2.394126 4 Cl s 146 1.889838 5 Br s
Vector 76 Occ=0.000000D+00 E= 2.603082D-01
MO Center= 2.0D-01, 1.7D-03, -1.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.749396 1 C s 51 -16.141257 2 Cl s
88 -16.133175 3 Cl s 125 -16.107968 4 Cl s
147 -6.986109 5 Br s 160 5.159486 5 Br px
53 3.837967 2 Cl py 91 -3.739938 3 Cl pz
146 -3.458658 5 Br s 15 3.059024 1 C px
Vector 77 Occ=0.000000D+00 E= 2.776141D-01
MO Center= 4.0D-01, 1.0D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 7.663690 3 Cl s 17 5.650093 1 C pz
125 -4.380024 4 Cl s 51 -3.307327 2 Cl s
162 -3.071409 5 Br pz 156 -1.970669 5 Br pz
91 1.920148 3 Cl pz 72 -1.818024 3 Cl s
207 1.487664 5 Br fyyz 209 1.486986 5 Br fzzz
Vector 78 Occ=0.000000D+00 E= 2.776234D-01
MO Center= 4.0D-01, -1.0D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.932847 2 Cl s 125 -6.360517 4 Cl s
16 -5.648648 1 C py 161 3.070061 5 Br py
155 1.969812 5 Br py 53 -1.738511 2 Cl py
35 -1.647626 2 Cl s 109 1.503148 4 Cl s
128 1.489028 4 Cl pz 206 -1.486412 5 Br fyyy
Vector 79 Occ=0.000000D+00 E= 3.140007D-01
MO Center= -3.5D-01, 5.0D-02, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 5.779434 1 C pz 16 -3.753145 1 C py
125 -3.141935 4 Cl s 162 -3.061641 5 Br pz
109 -2.404223 4 Cl s 88 1.999918 3 Cl s
161 1.989209 5 Br py 156 -1.911230 5 Br pz
54 -1.553377 2 Cl pz 72 1.537220 3 Cl s
Vector 80 Occ=0.000000D+00 E= 3.140296D-01
MO Center= -3.5D-01, -5.1D-02, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.779479 1 C py 17 3.756750 1 C pz
161 -3.060891 5 Br py 51 -2.968927 2 Cl s
88 2.460286 3 Cl s 35 -2.270864 2 Cl s
162 -1.988180 5 Br pz 155 -1.911117 5 Br py
72 1.878241 3 Cl s 201 1.428555 5 Br fxxy
Vector 81 Occ=0.000000D+00 E= 3.287537D-01
MO Center= 6.4D-01, 4.6D-05, 1.0D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.954536 5 Br s 14 -5.249802 1 C s
160 -5.214799 5 Br px 10 -4.963484 1 C s
184 2.149662 5 Br dxx 146 2.037858 5 Br s
11 -1.953262 1 C px 187 -1.778278 5 Br dyy
189 -1.778375 5 Br dzz 163 -1.529376 5 Br px
Vector 82 Occ=0.000000D+00 E= 3.526940D-01
MO Center= -6.7D-01, -1.3D-03, 3.3D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.212206 1 C s 51 -9.442073 2 Cl s
88 -9.445961 3 Cl s 125 -9.452057 4 Cl s
15 -8.810475 1 C px 11 2.873382 1 C px
53 2.575561 2 Cl py 91 -2.512122 3 Cl pz
160 2.297614 5 Br px 10 2.246022 1 C s
Vector 83 Occ=0.000000D+00 E= 3.683832D-01
MO Center= -8.4D-01, -2.5D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.576408 4 Cl s 17 -3.797932 1 C pz
16 2.887401 1 C py 88 -2.791969 3 Cl s
109 -2.131318 4 Cl s 51 -2.075210 2 Cl s
128 -1.393350 4 Cl pz 127 1.376177 4 Cl py
124 1.260520 4 Cl pz 123 -1.193822 4 Cl py
Vector 84 Occ=0.000000D+00 E= 3.684740D-01
MO Center= -8.3D-01, 2.3D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.282526 2 Cl s 88 -3.817662 3 Cl s
16 -3.785499 1 C py 17 -2.894985 1 C pz
35 -1.889692 2 Cl s 53 -1.833431 2 Cl py
72 1.743147 3 Cl s 91 -1.699065 3 Cl pz
49 1.536054 2 Cl py 87 1.414706 3 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.721495D-01
MO Center= -1.1D+00, 1.6D-02, -5.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.424040 1 C s 10 14.975537 1 C s
88 -6.335801 3 Cl s 125 -6.356217 4 Cl s
51 -6.275405 2 Cl s 6 -4.132911 1 C s
160 3.983989 5 Br px 146 -3.855946 5 Br s
147 -3.134638 5 Br s 35 -3.064175 2 Cl s
Vector 86 Occ=0.000000D+00 E= 3.736593D-01
MO Center= -8.2D-01, -3.5D-01, 3.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.193816 4 Cl s 17 -2.815690 1 C pz
16 2.543239 1 C py 88 -2.019255 3 Cl s
51 -1.989004 2 Cl s 109 -1.545986 4 Cl s
126 1.309397 4 Cl px 13 1.196983 1 C pz
12 -1.077051 1 C py 72 0.820332 3 Cl s
Vector 87 Occ=0.000000D+00 E= 3.737099D-01
MO Center= -8.2D-01, 3.5D-01, -3.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.626086 2 Cl s 88 -3.525398 3 Cl s
16 -2.830055 1 C py 17 -2.523574 1 C pz
72 1.363476 3 Cl s 35 -1.355223 2 Cl s
12 1.198424 1 C py 52 1.134902 2 Cl px
89 -1.121951 3 Cl px 13 1.070566 1 C pz
Vector 88 Occ=0.000000D+00 E= 3.870716D-01
MO Center= -1.1D+00, 2.8D-03, -5.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.795658 2 Cl pz 90 0.777734 3 Cl py
50 -0.682477 2 Cl pz 86 -0.665879 3 Cl py
63 0.651202 2 Cl dxz 99 0.635910 3 Cl dxy
127 -0.601501 4 Cl py 128 -0.544887 4 Cl pz
123 0.511572 4 Cl py 136 -0.491237 4 Cl dxy
Vector 89 Occ=0.000000D+00 E= 3.986327D-01
MO Center= -8.1D-01, 3.5D-01, 6.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.733847 1 C pz 50 -1.538639 2 Cl pz
125 -0.965226 4 Cl s 88 0.935038 3 Cl s
162 -0.860179 5 Br pz 86 0.789682 3 Cl py
13 0.757497 1 C pz 72 0.754683 3 Cl s
109 -0.750053 4 Cl s 122 -0.679881 4 Cl px
Vector 90 Occ=0.000000D+00 E= 3.986639D-01
MO Center= -8.1D-01, -3.5D-01, -5.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.723786 1 C py 86 -1.267882 3 Cl py
51 -1.080390 2 Cl s 123 -1.006344 4 Cl py
124 -0.945694 4 Cl pz 35 -0.879928 2 Cl s
161 -0.861102 5 Br py 12 0.761301 1 C py
48 -0.760468 2 Cl px 52 0.687934 2 Cl px
Vector 91 Occ=0.000000D+00 E= 4.036969D-01
MO Center= -9.0D-01, -8.0D-03, 1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.026469 2 Cl pz 90 1.002974 3 Cl py
50 -0.908253 2 Cl pz 86 -0.891177 3 Cl py
127 -0.780899 4 Cl py 128 -0.712842 4 Cl pz
123 0.699704 4 Cl py 124 0.631093 4 Cl pz
63 -0.541873 2 Cl dxz 99 -0.529803 3 Cl dxy
Vector 92 Occ=0.000000D+00 E= 4.044622D-01
MO Center= -1.6D+00, 2.2D-03, -4.1D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.577162 1 C s 15 -3.151242 1 C px
35 -1.995044 2 Cl s 72 -1.990329 3 Cl s
109 -1.998628 4 Cl s 147 1.646485 5 Br s
10 -1.620548 1 C s 125 -1.515040 4 Cl s
51 -1.494604 2 Cl s 88 -1.491869 3 Cl s
Vector 93 Occ=0.000000D+00 E= 4.283360D-01
MO Center= -1.1D+00, -1.9D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.991888 4 Cl s 88 -2.516361 3 Cl s
51 -1.508906 2 Cl s 109 -1.274210 4 Cl s
122 1.272309 4 Cl px 13 -1.151449 1 C pz
124 -1.104842 4 Cl pz 162 -1.023663 5 Br pz
87 -0.952571 3 Cl pz 123 0.940912 4 Cl py
Vector 94 Occ=0.000000D+00 E= 4.284187D-01
MO Center= -1.1D+00, 2.0D-01, -1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.752703 2 Cl s 88 -3.164659 3 Cl s
49 -1.311932 2 Cl py 48 1.195758 2 Cl px
35 -1.186059 2 Cl s 12 -1.152280 1 C py
87 -1.037936 3 Cl pz 161 -1.024033 5 Br py
85 -1.008540 3 Cl px 72 1.001127 3 Cl s
Vector 95 Occ=0.000000D+00 E= 4.465500D-01
MO Center= -6.4D-01, -8.3D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.956400 4 Cl px 86 -0.907183 3 Cl py
50 0.874483 2 Cl pz 126 0.620530 4 Cl px
48 0.514868 2 Cl px 186 -0.482384 5 Br dxz
185 0.479929 5 Br dxy 202 0.481943 5 Br fxxz
201 -0.479162 5 Br fxxy 109 -0.468149 4 Cl s
Vector 96 Occ=0.000000D+00 E= 4.466804D-01
MO Center= -6.4D-01, 8.3D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.849285 3 Cl px 48 0.806423 2 Cl px
123 -0.756772 4 Cl py 124 -0.665951 4 Cl pz
89 0.550199 3 Cl px 52 -0.521650 2 Cl px
185 0.482526 5 Br dxy 201 -0.482723 5 Br fxxy
87 0.479851 3 Cl pz 186 0.480648 5 Br dxz
Vector 97 Occ=0.000000D+00 E= 4.632762D-01
MO Center= 1.6D-01, -9.8D-04, 5.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.611222 1 C s 147 -15.256002 5 Br s
51 -6.231803 2 Cl s 88 -6.236594 3 Cl s
125 -6.209572 4 Cl s 160 5.514100 5 Br px
35 -5.054241 2 Cl s 72 -5.051271 3 Cl s
109 -5.069230 4 Cl s 15 3.133816 1 C px
Vector 98 Occ=0.000000D+00 E= 4.846112D-01
MO Center= 5.8D-02, 3.8D-02, 5.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.218012 4 Cl s 109 -5.491850 4 Cl s
51 -5.378225 2 Cl s 35 4.782848 2 Cl s
16 3.735507 1 C py 108 2.154903 4 Cl s
34 -1.876735 2 Cl s 17 -1.715083 1 C pz
140 1.391551 4 Cl dzz 161 -1.368274 5 Br py
Vector 99 Occ=0.000000D+00 E= 4.846368D-01
MO Center= 5.8D-02, -3.7D-02, -5.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 6.684406 3 Cl s 72 -5.937993 3 Cl s
51 -4.054678 2 Cl s 17 3.734018 1 C pz
35 3.587065 2 Cl s 125 -2.654865 4 Cl s
71 2.329774 3 Cl s 109 2.339174 4 Cl s
16 1.706419 1 C py 103 1.565743 3 Cl dzz
Vector 100 Occ=0.000000D+00 E= 5.641551D-01
MO Center= -7.6D-01, -3.5D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.322482 4 Cl s 72 -3.463703 3 Cl s
125 -2.124277 4 Cl s 108 -1.895465 4 Cl s
35 -1.869529 2 Cl s 186 -1.652844 5 Br dxz
162 1.429401 5 Br pz 88 1.408482 3 Cl s
135 -1.247145 4 Cl dxx 71 1.233352 3 Cl s
Vector 101 Occ=0.000000D+00 E= 5.641795D-01
MO Center= -7.6D-01, 3.6D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.072781 2 Cl s 72 -4.149791 3 Cl s
51 -2.030941 2 Cl s 34 -1.806288 2 Cl s
88 1.650316 3 Cl s 185 -1.655632 5 Br dxy
71 1.477868 3 Cl s 161 1.430660 5 Br py
61 -1.187758 2 Cl dxx 12 -1.161129 1 C py
Vector 102 Occ=0.000000D+00 E= 5.731135D-01
MO Center= 1.1D+00, 5.5D-02, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 7.123759 3 Cl s 51 -6.173007 2 Cl s
17 5.691837 1 C pz 16 4.882102 1 C py
186 1.720408 5 Br dxz 185 1.474491 5 Br dxy
13 1.413497 1 C pz 91 1.342009 3 Cl pz
12 1.211594 1 C py 53 1.207895 2 Cl py
Vector 103 Occ=0.000000D+00 E= 5.731535D-01
MO Center= 1.1D+00, -5.5D-02, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.640100 4 Cl s 16 5.682266 1 C py
17 -4.867458 1 C pz 51 -4.652638 2 Cl s
88 -2.993256 3 Cl s 185 1.724262 5 Br dxy
188 1.499445 5 Br dyz 186 -1.479998 5 Br dxz
12 1.415411 1 C py 13 -1.214214 1 C pz
Vector 104 Occ=0.000000D+00 E= 5.905445D-01
MO Center= -1.8D-01, -2.4D-03, 1.4D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.742639 1 C s 51 -10.913588 2 Cl s
88 -10.926217 3 Cl s 125 -10.954386 4 Cl s
147 -8.463770 5 Br s 160 6.159284 5 Br px
10 -3.567731 1 C s 146 -3.523475 5 Br s
109 3.176736 4 Cl s 35 3.159738 2 Cl s
Vector 105 Occ=0.000000D+00 E= 5.953320D-01
MO Center= 8.0D-01, 9.4D-02, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.664500 2 Cl s 125 -4.912262 4 Cl s
16 -3.716514 1 C py 35 -1.606207 2 Cl s
52 1.392230 2 Cl px 109 1.385706 4 Cl s
188 -1.322350 5 Br dyz 182 1.240167 5 Br dyz
126 -1.216381 4 Cl px 185 1.133561 5 Br dxy
Vector 106 Occ=0.000000D+00 E= 5.953724D-01
MO Center= 8.0D-01, -8.7D-02, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 6.108453 3 Cl s 17 3.716255 1 C pz
125 -3.651664 4 Cl s 51 -2.421157 2 Cl s
72 -1.735152 3 Cl s 89 1.506889 3 Cl px
188 -1.185702 5 Br dyz 186 -1.135022 5 Br dxz
182 1.112003 5 Br dyz 91 1.068889 3 Cl pz
Vector 107 Occ=0.000000D+00 E= 5.959584D-01
MO Center= -8.5D-01, -4.7D-03, 7.2D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.252032 2 Cl pz 86 1.214395 3 Cl py
54 -0.974192 2 Cl pz 123 -0.977874 4 Cl py
90 -0.944026 3 Cl py 124 -0.876119 4 Cl pz
127 0.746137 4 Cl py 128 0.702487 4 Cl pz
65 -0.609270 2 Cl dyz 102 0.543365 3 Cl dyz
Vector 108 Occ=0.000000D+00 E= 6.264874D-01
MO Center= 1.6D+00, 6.3D-05, 3.6D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.479986 1 C s 14 -13.175511 1 C s
51 4.639412 2 Cl s 88 4.638880 3 Cl s
125 4.636730 4 Cl s 6 -3.924029 1 C s
11 3.240346 1 C px 184 -3.185545 5 Br dxx
35 -2.465602 2 Cl s 72 -2.465765 3 Cl s
Vector 109 Occ=0.000000D+00 E= 6.888635D-01
MO Center= -2.1D-01, 1.5D-04, -3.3D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.931289 1 C s 14 12.201284 1 C s
160 10.012637 5 Br px 6 -5.640127 1 C s
184 -4.843213 5 Br dxx 146 -3.570382 5 Br s
24 -2.961445 1 C dxx 27 -2.975317 1 C dyy
29 -2.975378 1 C dzz 147 -2.935302 5 Br s
Vector 110 Occ=0.000000D+00 E= 7.183192D-01
MO Center= 3.6D-01, -1.1D-02, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.642677 3 Cl s 88 -5.506570 3 Cl s
17 -3.558980 1 C pz 35 -3.325276 2 Cl s
51 3.245972 2 Cl s 109 -2.321100 4 Cl s
125 2.265631 4 Cl s 71 -2.118583 3 Cl s
91 -1.740220 3 Cl pz 16 -1.552732 1 C py
Vector 111 Occ=0.000000D+00 E= 7.183349D-01
MO Center= 3.6D-01, 1.1D-02, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.183334 4 Cl s 125 -5.060163 4 Cl s
35 -4.599473 2 Cl s 51 4.486199 2 Cl s
16 -3.560307 1 C py 108 -1.946526 4 Cl s
204 1.833469 5 Br fxyz 34 1.726767 2 Cl s
17 1.555765 1 C pz 53 -1.392495 2 Cl py
Vector 112 Occ=0.000000D+00 E= 7.301026D-01
MO Center= 7.1D-01, -6.0D-04, -4.2D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.036141 1 C s 10 -10.636571 1 C s
147 -3.293185 5 Br s 51 -3.063209 2 Cl s
88 -3.070473 3 Cl s 125 -3.061565 4 Cl s
6 2.437973 1 C s 11 -2.011335 1 C px
72 1.636229 3 Cl s 208 -1.637470 5 Br fyzz
Vector 113 Occ=0.000000D+00 E= 7.358776D-01
MO Center= 1.3D+00, 6.5D-05, -2.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 2.001908 5 Br fyyz 208 1.501392 5 Br fyzz
209 -0.669994 5 Br fzzz 206 -0.502441 5 Br fyyy
50 -0.411069 2 Cl pz 86 -0.401340 3 Cl py
123 0.312146 4 Cl py 124 0.282117 4 Cl pz
197 -0.223695 5 Br fyyz 54 0.218423 2 Cl pz
Vector 114 Occ=0.000000D+00 E= 8.041945D-01
MO Center= -9.7D-01, -3.7D-03, 4.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.202655 1 C s 35 -8.130450 2 Cl s
72 -8.128525 3 Cl s 109 -8.162532 4 Cl s
14 -5.721635 1 C s 6 -4.377975 1 C s
11 -3.612802 1 C px 108 2.613526 4 Cl s
34 2.598722 2 Cl s 71 2.597975 3 Cl s
Vector 115 Occ=0.000000D+00 E= 8.061603D-01
MO Center= 7.9D-02, -1.6D-01, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.084447 4 Cl s 35 -2.294871 2 Cl s
155 2.279551 5 Br py 156 -2.259556 5 Br pz
72 -1.923587 3 Cl s 108 -1.844858 4 Cl s
201 -1.705278 5 Br fxxy 202 1.690168 5 Br fxxz
204 -1.219672 5 Br fxyz 135 -1.206615 4 Cl dxx
Vector 116 Occ=0.000000D+00 E= 8.062332D-01
MO Center= 7.8D-02, 1.6D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.692275 3 Cl s 35 3.467248 2 Cl s
156 -2.281375 5 Br pz 155 -2.259916 5 Br py
202 1.706274 5 Br fxxz 201 1.690168 5 Br fxxy
71 1.661673 3 Cl s 34 -1.561373 2 Cl s
153 -1.179045 5 Br pz 152 -1.167931 5 Br py
Vector 117 Occ=0.000000D+00 E= 8.379776D-01
MO Center= 8.3D-01, 2.1D-05, 3.2D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.495703 1 C s 10 11.499196 1 C s
146 7.465366 5 Br s 147 4.442174 5 Br s
178 -4.280462 5 Br dxx 51 -4.181569 2 Cl s
88 -4.180987 3 Cl s 125 -4.179915 4 Cl s
184 -4.067266 5 Br dxx 145 -3.818886 5 Br s
Vector 118 Occ=0.000000D+00 E= 8.937719D-01
MO Center= 6.8D-01, -1.0D-02, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.484975 4 Cl s 35 -5.309280 2 Cl s
155 -3.441335 5 Br py 204 -2.942735 5 Br fxyz
108 -2.338568 4 Cl s 201 2.111297 5 Br fxxy
12 2.014298 1 C py 34 1.914403 2 Cl s
156 1.793387 5 Br pz 152 -1.780568 5 Br py
Vector 119 Occ=0.000000D+00 E= 8.938101D-01
MO Center= 6.8D-01, 1.0D-02, -3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.811954 3 Cl s 35 -4.425744 2 Cl s
156 -3.438002 5 Br pz 71 -2.456404 3 Cl s
109 -2.384877 4 Cl s 202 2.108898 5 Br fxxz
13 2.015370 1 C pz 155 -1.790417 5 Br py
153 -1.778818 5 Br pz 34 1.596002 2 Cl s
Vector 120 Occ=0.000000D+00 E= 9.502714D-01
MO Center= 9.8D-01, -8.2D-03, 1.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.076724 1 C s 146 -13.629712 5 Br s
147 -10.807054 5 Br s 10 9.259808 1 C s
160 5.608608 5 Br px 154 5.058383 5 Br px
145 3.786535 5 Br s 51 -3.544834 2 Cl s
88 -3.550416 3 Cl s 125 -3.474809 4 Cl s
Vector 121 Occ=0.000000D+00 E= 9.519909D-01
MO Center= 1.3D+00, 1.4D-02, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 8.828473 5 Br pz 162 5.439849 5 Br pz
207 -5.295083 5 Br fyyz 209 -5.289211 5 Br fzzz
153 4.662001 5 Br pz 17 -4.366542 1 C pz
202 -3.506473 5 Br fxxz 88 -3.438443 3 Cl s
192 -2.616160 5 Br fxxz 197 -2.595454 5 Br fyyz
Vector 122 Occ=0.000000D+00 E= 9.520098D-01
MO Center= 1.3D+00, -6.2D-03, -3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.828115 5 Br py 161 5.439768 5 Br py
206 -5.288316 5 Br fyyy 208 -5.297162 5 Br fyzz
152 4.661820 5 Br py 16 -4.366571 1 C py
201 -3.506212 5 Br fxxy 51 3.145769 2 Cl s
125 -2.871749 4 Cl s 191 -2.616068 5 Br fxxy
Vector 123 Occ=0.000000D+00 E= 9.972794D-01
MO Center= -1.5D-01, 3.2D-01, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.071519 1 C pz 109 -3.356846 4 Cl s
72 2.453221 3 Cl s 12 -2.106956 1 C py
202 -1.972071 5 Br fxxz 186 1.734717 5 Br dxz
17 1.116478 1 C pz 65 1.044085 2 Cl dyz
201 1.019417 5 Br fxxy 162 -0.990069 5 Br pz
Vector 124 Occ=0.000000D+00 E= 9.973388D-01
MO Center= -1.5D-01, -3.2D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.071108 1 C py 35 -3.354481 2 Cl s
72 2.459393 3 Cl s 13 2.105859 1 C pz
201 -1.971442 5 Br fxxy 185 1.734642 5 Br dxy
16 1.117071 1 C py 202 -1.020402 5 Br fxxz
161 -0.990386 5 Br py 109 0.897039 4 Cl s
Vector 125 Occ=0.000000D+00 E= 1.058584D+00
MO Center= 9.3D-01, 1.2D-05, -2.4D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.759935 1 C s 160 12.365573 5 Br px
51 -8.692542 2 Cl s 88 -8.693489 3 Cl s
125 -8.690605 4 Cl s 147 -8.370349 5 Br s
154 7.773392 5 Br px 203 -7.305230 5 Br fxyy
205 -7.304806 5 Br fxzz 184 -5.135196 5 Br dxx
Vector 126 Occ=0.000000D+00 E= 1.115676D+00
MO Center= 4.0D-01, -2.9D-05, -3.7D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.559658 1 C s 154 4.293915 5 Br px
11 3.855101 1 C px 51 -3.623361 2 Cl s
88 -3.623829 3 Cl s 125 -3.623150 4 Cl s
146 -3.528121 5 Br s 10 -2.611537 1 C s
15 -2.548342 1 C px 151 2.241658 5 Br px
Vector 127 Occ=0.000000D+00 E= 1.158726D+00
MO Center= 3.0D-01, -1.2D-02, 1.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 3.368457 5 Br fxxz 201 -3.163932 5 Br fxxy
13 -3.138218 1 C pz 12 2.947390 1 C py
28 2.517135 1 C dyz 109 2.092175 4 Cl s
156 -2.041392 5 Br pz 155 1.917441 5 Br py
26 -1.193545 1 C dxz 25 1.121258 1 C dxy
Vector 128 Occ=0.000000D+00 E= 1.158783D+00
MO Center= 3.0D-01, 1.2D-02, -1.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.367974 5 Br fxxy 202 -3.163058 5 Br fxxz
12 3.139360 1 C py 13 2.947628 1 C pz
155 2.040739 5 Br py 156 1.916585 5 Br pz
72 1.829803 3 Cl s 35 -1.797364 2 Cl s
27 1.258893 1 C dyy 29 -1.258888 1 C dzz
Vector 129 Occ=0.000000D+00 E= 1.217698D+00
MO Center= -2.7D-01, -5.7D-02, -7.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.953866 4 Cl s 72 3.757624 3 Cl s
13 3.345896 1 C pz 26 -3.007622 1 C dxz
28 -2.621758 1 C dyz 125 2.087575 4 Cl s
17 -2.005231 1 C pz 88 -1.983496 3 Cl s
202 1.788331 5 Br fxxz 87 1.112849 3 Cl pz
Vector 130 Occ=0.000000D+00 E= 1.217745D+00
MO Center= -2.7D-01, 5.7D-02, 7.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.454124 2 Cl s 12 -3.346128 1 C py
25 3.007738 1 C dxy 72 -2.398431 3 Cl s
51 -2.350839 2 Cl s 109 -2.053778 4 Cl s
16 2.004995 1 C py 201 -1.788364 5 Br fxxy
49 -1.416937 2 Cl py 27 -1.309996 1 C dyy
Vector 131 Occ=0.000000D+00 E= 1.286594D+00
MO Center= 5.1D-01, -9.4D-06, -4.7D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.998169 1 C s 11 7.820080 1 C px
178 -6.014785 5 Br dxx 200 4.607502 5 Br fxxx
160 3.630822 5 Br px 15 -3.586585 1 C px
184 -3.440683 5 Br dxx 146 2.744760 5 Br s
145 -2.449122 5 Br s 181 -2.456083 5 Br dyy
Vector 132 Occ=0.000000D+00 E= 1.465443D+00
MO Center= -4.7D-01, 5.0D-05, 1.3D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.443547 1 C s 14 -13.109177 1 C s
146 -10.065967 5 Br s 6 -5.483602 1 C s
27 -5.049133 1 C dyy 29 -5.048811 1 C dzz
24 -4.998553 1 C dxx 178 3.546799 5 Br dxx
51 3.084222 2 Cl s 88 3.085169 3 Cl s
Vector 133 Occ=0.000000D+00 E= 1.682412D+00
MO Center= -9.7D-01, -2.9D-01, 7.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.719157 4 Cl s 35 -8.544705 2 Cl s
125 -4.307097 4 Cl s 72 -4.170562 3 Cl s
135 -4.060635 4 Cl dxx 140 -4.066968 4 Cl dzz
138 -4.040981 4 Cl dyy 51 2.893633 2 Cl s
61 2.728061 2 Cl dxx 64 2.729381 2 Cl dyy
Vector 134 Occ=0.000000D+00 E= 1.682486D+00
MO Center= -9.7D-01, 2.9D-01, -7.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.271351 3 Cl s 35 -9.755713 2 Cl s
88 -4.154458 3 Cl s 103 -3.948207 3 Cl dzz
98 -3.917958 3 Cl dxx 101 -3.874670 3 Cl dyy
51 3.302969 2 Cl s 64 3.147785 2 Cl dyy
61 3.114481 2 Cl dxx 66 3.071331 2 Cl dzz
Vector 135 Occ=0.000000D+00 E= 1.700814D+00
MO Center= -1.2D-01, -7.1D-04, -8.4D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 40.072267 5 Br s 145 -12.118504 5 Br s
181 -11.458642 5 Br dyy 183 -11.458726 5 Br dzz
178 -10.873913 5 Br dxx 10 9.150357 1 C s
35 -7.008935 2 Cl s 72 -7.023398 3 Cl s
109 -7.013976 4 Cl s 147 6.366025 5 Br s
Vector 136 Occ=0.000000D+00 E= 1.828579D+00
MO Center= 1.0D+00, 4.8D-05, -2.5D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 56.010145 5 Br s 145 -17.287598 5 Br s
178 -16.500842 5 Br dxx 181 -16.008882 5 Br dyy
183 -16.008944 5 Br dzz 147 11.619064 5 Br s
187 -9.137949 5 Br dyy 189 -9.137909 5 Br dzz
184 -8.515133 5 Br dxx 10 -7.344575 1 C s
Vector 137 Occ=0.000000D+00 E= 1.893255D+00
MO Center= 1.3D+00, 3.5D-02, -2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.127370 2 Cl s 51 -2.062189 2 Cl s
72 -1.792131 3 Cl s 88 1.738009 3 Cl s
193 -1.667783 5 Br fxyy 195 1.667794 5 Br fxzz
203 1.232404 5 Br fxyy 205 -1.232589 5 Br fxzz
181 -1.114918 5 Br dyy 183 1.114367 5 Br dzz
Vector 138 Occ=0.000000D+00 E= 1.893307D+00
MO Center= 1.3D+00, -3.5D-02, 2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.337099 5 Br fxyz 204 -2.466128 5 Br fxyz
109 2.260741 4 Cl s 182 2.228519 5 Br dyz
125 -2.190766 4 Cl s 176 -2.140811 5 Br dyz
72 -1.421050 3 Cl s 88 1.377772 3 Cl s
188 -0.995652 5 Br dyz 17 0.948078 1 C pz
Vector 139 Occ=0.000000D+00 E= 1.915198D+00
MO Center= 1.5D+00, 6.9D-05, -2.9D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.731032 5 Br fyyz 198 2.049894 5 Br fyzz
207 -1.826167 5 Br fyyz 208 -1.370583 5 Br fyzz
199 -0.909332 5 Br fzzz 196 -0.682373 5 Br fyyy
209 0.610759 5 Br fzzz 206 0.458452 5 Br fyyy
57 0.143123 2 Cl dxz 93 0.139494 3 Cl dxy
Vector 140 Occ=0.000000D+00 E= 1.936808D+00
MO Center= 1.4D+00, -5.8D-05, -7.5D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.807342 1 C s 147 -3.110035 5 Br s
198 2.682608 5 Br fyzz 10 2.322215 1 C s
146 -2.314404 5 Br s 197 -2.013542 5 Br fyyz
51 -1.935612 2 Cl s 88 -1.933634 3 Cl s
125 -1.939733 4 Cl s 208 -1.874498 5 Br fyzz
Vector 141 Occ=0.000000D+00 E= 1.951694D+00
MO Center= 1.5D+00, 6.4D-02, -7.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -3.881425 3 Cl s 51 3.806353 2 Cl s
16 -2.881088 1 C py 17 -2.711088 1 C pz
155 -1.842989 5 Br py 156 -1.735035 5 Br pz
193 -1.721262 5 Br fxyy 195 1.720797 5 Br fxzz
203 1.277530 5 Br fxyy 205 -1.277748 5 Br fxzz
Vector 142 Occ=0.000000D+00 E= 1.951741D+00
MO Center= 1.5D+00, -6.4D-02, 7.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.437706 4 Cl s 194 3.438398 5 Br fxyz
17 -2.881620 1 C pz 16 2.711700 1 C py
204 -2.552699 5 Br fxyz 51 -2.286347 2 Cl s
88 -2.156458 3 Cl s 156 -1.844449 5 Br pz
182 -1.750665 5 Br dyz 155 1.732490 5 Br py
Vector 143 Occ=0.000000D+00 E= 1.976873D+00
MO Center= 1.2D+00, 2.3D-02, 1.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -3.291674 5 Br fxxz 192 3.152156 5 Br fxxz
13 1.507495 1 C pz 109 -1.403128 4 Cl s
72 1.287597 3 Cl s 194 -1.178731 5 Br fxyz
201 0.971687 5 Br fxxy 180 0.944077 5 Br dxz
191 -0.930002 5 Br fxxy 197 -0.901376 5 Br fyyz
Vector 144 Occ=0.000000D+00 E= 1.976886D+00
MO Center= 1.2D+00, -2.2D-02, -1.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.291462 5 Br fxxy 191 3.152526 5 Br fxxy
35 -1.553007 2 Cl s 12 1.507655 1 C py
202 -0.970883 5 Br fxxz 179 0.944449 5 Br dxy
192 0.931288 5 Br fxxz 196 -0.898309 5 Br fyyy
198 -0.900607 5 Br fyzz 72 0.875101 3 Cl s
Vector 145 Occ=0.000000D+00 E= 1.998087D+00
MO Center= 1.2D+00, -9.4D-04, 1.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.544447 5 Br py 156 -3.271578 5 Br pz
194 -2.284831 5 Br fxyz 152 2.043855 5 Br py
179 -2.000214 5 Br dxy 153 -1.886513 5 Br pz
180 1.846292 5 Br dxz 204 1.784233 5 Br fxyz
173 1.613836 5 Br dxy 174 -1.489655 5 Br dxz
Vector 146 Occ=0.000000D+00 E= 1.998105D+00
MO Center= 1.2D+00, 9.0D-04, -1.3D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.542560 5 Br pz 155 3.271567 5 Br py
153 2.042786 5 Br pz 180 -1.999711 5 Br dxz
152 1.886525 5 Br py 179 -1.846743 5 Br dxy
174 1.613413 5 Br dxz 173 1.490006 5 Br dxy
159 -1.166811 5 Br pz 197 -1.154732 5 Br fyyz
Vector 147 Occ=0.000000D+00 E= 2.058331D+00
MO Center= 1.3D+00, -2.0D-05, -1.9D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.172160 5 Br s 178 -5.162054 5 Br dxx
147 4.799871 5 Br s 14 4.432462 1 C s
154 2.952572 5 Br px 145 -2.883018 5 Br s
10 -2.718466 1 C s 51 -2.504808 2 Cl s
88 -2.504888 3 Cl s 125 -2.504671 4 Cl s
Vector 148 Occ=0.000000D+00 E= 2.092386D+00
MO Center= 4.4D-01, 5.4D-07, 7.5D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.620779 5 Br s 10 -7.330599 1 C s
14 -6.533463 1 C s 181 -5.720542 5 Br dyy
183 -5.720490 5 Br dzz 145 -5.649688 5 Br s
147 4.007616 5 Br s 178 -3.932086 5 Br dxx
160 -3.473349 5 Br px 187 -2.838366 5 Br dyy
Vector 149 Occ=0.000000D+00 E= 2.154783D+00
MO Center= -9.8D-01, 3.7D-03, -2.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.193082 2 Cl pz 83 -1.161913 3 Cl py
44 1.094524 2 Cl pz 80 1.065913 3 Cl py
120 0.899036 4 Cl py 50 0.879679 2 Cl pz
86 0.856795 3 Cl py 117 -0.824798 4 Cl py
121 0.817055 4 Cl pz 118 -0.749717 4 Cl pz
Vector 150 Occ=0.000000D+00 E= 2.169956D+00
MO Center= -8.8D-01, -2.4D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.486548 5 Br pz 153 2.569168 5 Br pz
202 -1.549020 5 Br fxxz 159 -1.502678 5 Br pz
192 -1.495997 5 Br fxxz 207 -1.477573 5 Br fyyz
209 -1.477428 5 Br fzzz 197 -1.206788 5 Br fyyz
199 -1.207053 5 Br fzzz 84 -1.132559 3 Cl pz
Vector 151 Occ=0.000000D+00 E= 2.169968D+00
MO Center= -8.8D-01, 2.3D-01, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.487258 5 Br py 152 2.569572 5 Br py
201 -1.549148 5 Br fxxy 158 -1.502914 5 Br py
191 -1.496387 5 Br fxxy 206 -1.477703 5 Br fyyy
208 -1.477912 5 Br fyzz 196 -1.207231 5 Br fyyy
198 -1.206891 5 Br fyzz 46 -1.152786 2 Cl py
Vector 152 Occ=0.000000D+00 E= 2.183221D+00
MO Center= -1.6D-01, 3.6D-04, -1.5D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.975156 1 C s 154 11.747013 5 Br px
146 -10.821623 5 Br s 151 6.721523 5 Br px
147 -5.992397 5 Br s 160 5.724654 5 Br px
203 -5.612878 5 Br fxyy 205 -5.612395 5 Br fxzz
157 -4.000030 5 Br px 190 -4.006972 5 Br fxxx
Vector 153 Occ=0.000000D+00 E= 2.216736D+00
MO Center= -8.5D-01, 5.3D-01, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.821409 5 Br pz 153 2.762230 5 Br pz
155 -2.553370 5 Br py 202 -1.808596 5 Br fxxz
159 -1.617786 5 Br pz 207 -1.535840 5 Br fyyz
209 -1.535788 5 Br fzzz 152 -1.462845 5 Br py
192 -1.368384 5 Br fxxz 197 -1.346654 5 Br fyyz
Vector 154 Occ=0.000000D+00 E= 2.216803D+00
MO Center= -8.5D-01, -5.3D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.828091 5 Br py 152 2.766057 5 Br py
156 2.558831 5 Br pz 201 -1.810881 5 Br fxxy
158 -1.620055 5 Br py 206 -1.538119 5 Br fyyy
208 -1.538120 5 Br fyzz 153 1.465983 5 Br pz
191 -1.370402 5 Br fxxy 196 -1.348549 5 Br fyyy
Vector 155 Occ=0.000000D+00 E= 2.267906D+00
MO Center= 3.5D-01, -7.0D-02, 6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 13.591664 5 Br pz 155 -11.328808 5 Br py
153 7.782496 5 Br pz 152 -6.486792 5 Br py
207 -4.785419 5 Br fyyz 209 -4.785102 5 Br fzzz
159 -4.611543 5 Br pz 192 -4.384147 5 Br fxxz
202 -4.394704 5 Br fxxz 206 3.988536 5 Br fyyy
Vector 156 Occ=0.000000D+00 E= 2.267924D+00
MO Center= 3.5D-01, 7.0D-02, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.587898 5 Br py 156 11.336411 5 Br pz
152 7.780336 5 Br py 153 6.491158 5 Br pz
206 -4.783890 5 Br fyyy 208 -4.783594 5 Br fyzz
158 -4.610257 5 Br py 191 -4.382905 5 Br fxxy
201 -4.393739 5 Br fxxy 207 -3.990586 5 Br fyyz
Vector 157 Occ=0.000000D+00 E= 2.272811D+00
MO Center= -9.9D-01, 2.4D-04, 1.1D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.066329 2 Cl dxz 93 1.038770 3 Cl dxy
130 -0.807121 4 Cl dxy 131 -0.734501 4 Cl dxz
63 -0.711713 2 Cl dxz 99 -0.693214 3 Cl dxy
136 0.538684 4 Cl dxy 137 0.490221 4 Cl dxz
197 -0.417446 5 Br fyyz 207 0.399952 5 Br fyyz
Vector 158 Occ=0.000000D+00 E= 2.291401D+00
MO Center= -8.8D-01, 3.3D-01, 6.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.094377 5 Br py 152 3.493286 5 Br py
206 -2.205838 5 Br fyyy 208 -2.206240 5 Br fyzz
158 -2.081053 5 Br py 191 -1.925010 5 Br fxxy
16 -1.831311 1 C py 196 -1.662331 5 Br fyyy
198 -1.661896 5 Br fyzz 201 -1.639026 5 Br fxxy
Vector 159 Occ=0.000000D+00 E= 2.291430D+00
MO Center= -8.8D-01, -3.3D-01, -6.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 6.090458 5 Br pz 153 3.491047 5 Br pz
207 -2.204849 5 Br fyyz 209 -2.204359 5 Br fzzz
159 -2.079727 5 Br pz 192 -1.923546 5 Br fxxz
17 -1.830623 1 C pz 88 -1.729008 3 Cl s
197 -1.660794 5 Br fyyz 199 -1.661333 5 Br fzzz
Vector 160 Occ=0.000000D+00 E= 2.314261D+00
MO Center= 3.7D-02, -1.9D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.928518 5 Br py 156 -10.381143 5 Br pz
152 7.418947 5 Br py 153 -5.957149 5 Br pz
158 -4.394378 5 Br py 201 -4.273963 5 Br fxxy
206 -4.276111 5 Br fyyy 208 -4.276196 5 Br fyzz
196 -3.643032 5 Br fyyy 198 -3.642905 5 Br fyzz
Vector 161 Occ=0.000000D+00 E= 2.314322D+00
MO Center= 3.5D-02, 1.9D-01, -4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 12.915865 5 Br pz 155 10.371034 5 Br py
153 7.411710 5 Br pz 152 5.951373 5 Br py
159 -4.390112 5 Br pz 202 -4.269997 5 Br fxxz
207 -4.271726 5 Br fyyz 209 -4.271694 5 Br fzzz
197 -3.639475 5 Br fyyz 199 -3.639555 5 Br fzzz
Vector 162 Occ=0.000000D+00 E= 2.335073D+00
MO Center= -8.5D-01, 5.3D-01, 2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.342770 2 Cl dxz 156 1.213882 5 Br pz
63 -1.029101 2 Cl dxz 192 -0.998967 5 Br fxxz
88 0.911543 3 Cl s 125 -0.826974 4 Cl s
194 0.810288 5 Br fxyz 84 -0.736762 3 Cl pz
17 0.689185 1 C pz 153 0.684063 5 Br pz
Vector 163 Occ=0.000000D+00 E= 2.335109D+00
MO Center= -8.5D-01, -5.3D-01, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.214933 5 Br py 93 1.201508 3 Cl dxy
51 -1.004078 2 Cl s 191 -0.998954 5 Br fxxy
99 -0.926772 3 Cl dxy 130 0.882952 4 Cl dxy
46 -0.856194 2 Cl py 131 0.711813 4 Cl dxz
136 -0.696124 4 Cl dxy 16 0.689743 1 C py
Vector 164 Occ=0.000000D+00 E= 2.363825D+00
MO Center= -8.2D-01, -2.2D-04, 4.3D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.854943 1 C s 10 7.351680 1 C s
160 6.324164 5 Br px 154 5.733645 5 Br px
51 -4.351542 2 Cl s 88 -4.351387 3 Cl s
125 -4.350424 4 Cl s 203 -3.424308 5 Br fxyy
205 -3.424434 5 Br fxzz 151 3.313283 5 Br px
Vector 165 Occ=0.000000D+00 E= 2.438755D+00
MO Center= -4.8D-01, 4.6D-05, -1.2D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 13.330422 5 Br px 14 9.726981 1 C s
151 7.673633 5 Br px 146 7.431140 5 Br s
160 6.126109 5 Br px 203 -5.420333 5 Br fxyy
205 -5.420375 5 Br fxzz 157 -4.698808 5 Br px
200 -4.298724 5 Br fxxx 190 -3.815349 5 Br fxxx
Vector 166 Occ=0.000000D+00 E= 2.460292D+00
MO Center= -1.0D+00, 3.2D-04, -3.0D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.994408 2 Cl dyz 96 -0.891353 3 Cl dyz
65 -0.827975 2 Cl dyz 102 0.742124 3 Cl dyz
132 0.544171 4 Cl dyy 134 -0.544108 4 Cl dzz
50 0.477665 2 Cl pz 86 0.465773 3 Cl py
138 -0.452950 4 Cl dyy 140 0.453163 4 Cl dzz
Vector 167 Occ=0.000000D+00 E= 2.508251D+00
MO Center= -8.2D-01, -2.5D-01, 6.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.719390 4 Cl s 155 1.717103 5 Br py
156 -1.326252 5 Br pz 135 -1.147728 4 Cl dxx
35 -1.124921 2 Cl s 201 -1.101842 5 Br fxxy
204 1.025536 5 Br fxyz 152 0.976871 5 Br py
194 -0.876106 5 Br fxyz 202 0.851047 5 Br fxxz
Vector 168 Occ=0.000000D+00 E= 2.508305D+00
MO Center= -8.2D-01, 2.5D-01, -6.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.717115 5 Br pz 72 1.642753 3 Cl s
35 -1.337358 2 Cl s 155 1.326584 5 Br py
202 -1.101525 5 Br fxxz 98 -1.096038 3 Cl dxx
153 0.976878 5 Br pz 61 0.892751 2 Cl dxx
201 -0.850892 5 Br fxxy 152 0.754704 5 Br py
Vector 169 Occ=0.000000D+00 E= 2.527613D+00
MO Center= -8.5D-02, 2.1D-04, -2.7D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 28.074630 5 Br s 154 11.389292 5 Br px
145 -8.136691 5 Br s 181 -7.826718 5 Br dyy
183 -7.826684 5 Br dzz 10 -7.443347 1 C s
151 6.528135 5 Br px 200 -5.812870 5 Br fxxx
14 5.779964 1 C s 178 -5.557701 5 Br dxx
Vector 170 Occ=0.000000D+00 E= 2.566706D+00
MO Center= -8.1D-01, -1.3D-01, 3.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.107230 4 Cl s 155 -3.088818 5 Br py
35 -2.727812 2 Cl s 156 2.325453 5 Br pz
201 1.992424 5 Br fxxy 152 -1.762070 5 Br py
202 -1.500062 5 Br fxxz 72 -1.380156 3 Cl s
153 1.326591 5 Br pz 66 1.158028 2 Cl dzz
Vector 171 Occ=0.000000D+00 E= 2.566739D+00
MO Center= -8.1D-01, 1.3D-01, -3.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.946235 3 Cl s 35 -3.168031 2 Cl s
156 -3.088876 5 Br pz 155 -2.325529 5 Br py
202 1.992495 5 Br fxxz 153 -1.762099 5 Br pz
201 1.500104 5 Br fxxy 101 -1.354480 3 Cl dyy
152 -1.326633 5 Br py 71 -1.097327 3 Cl s
Vector 172 Occ=0.000000D+00 E= 2.652319D+00
MO Center= -6.3D-01, 1.3D-01, -2.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.407582 4 Cl s 13 4.239767 1 C pz
72 3.836584 3 Cl s 202 -1.480749 5 Br fxxz
12 -1.469524 1 C py 156 1.239007 5 Br pz
65 1.077207 2 Cl dyz 9 -0.992466 1 C pz
108 0.863151 4 Cl s 120 -0.860444 4 Cl py
Vector 173 Occ=0.000000D+00 E= 2.652359D+00
MO Center= -6.3D-01, -1.3D-01, 2.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.759842 2 Cl s 12 -4.239905 1 C py
72 -2.873227 3 Cl s 109 -1.886950 4 Cl s
201 1.480810 5 Br fxxy 13 -1.469502 1 C pz
155 -1.238964 5 Br py 46 -1.105974 2 Cl py
8 0.992472 1 C py 34 -0.930673 2 Cl s
Vector 174 Occ=0.000000D+00 E= 2.655221D+00
MO Center= -1.5D-02, 7.2D-04, -1.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 19.190214 5 Br s 154 15.894393 5 Br px
14 14.112795 1 C s 151 9.110048 5 Br px
145 -6.469828 5 Br s 200 -6.182887 5 Br fxxx
181 -6.100017 5 Br dyy 183 -6.100002 5 Br dzz
157 -5.410551 5 Br px 178 -5.277173 5 Br dxx
Vector 175 Occ=0.000000D+00 E= 2.861094D+00
MO Center= -7.7D-01, 3.8D-05, 2.1D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 5.038049 5 Br px 10 4.857759 1 C s
151 2.887023 5 Br px 14 2.157932 1 C s
160 2.128152 5 Br px 203 -1.847519 5 Br fxyy
205 -1.847512 5 Br fxzz 35 -1.781088 2 Cl s
72 -1.780889 3 Cl s 109 -1.780739 4 Cl s
Vector 176 Occ=0.000000D+00 E= 3.156720D+00
MO Center= -5.6D-01, -1.0D-01, 4.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.731445 1 C pz 28 -2.269910 1 C dyz
109 -1.934137 4 Cl s 121 1.675733 4 Cl pz
120 -1.639321 4 Cl py 12 -1.609704 1 C py
26 -1.567216 1 C dxz 9 1.517205 1 C pz
84 1.424920 3 Cl pz 72 1.316716 3 Cl s
Vector 177 Occ=0.000000D+00 E= 3.156748D+00
MO Center= -5.6D-01, 1.0D-01, -4.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.731584 1 C py 46 2.248798 2 Cl py
35 -1.877094 2 Cl s 84 1.784262 3 Cl pz
13 1.609636 1 C pz 25 -1.567285 1 C dxy
8 1.517247 1 C py 72 1.473584 3 Cl s
64 -1.161268 2 Cl dyy 27 1.135104 1 C dyy
Vector 178 Occ=0.000000D+00 E= 3.284354D+00
MO Center= -3.3D-01, 1.1D-05, 3.1D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 7.515611 5 Br px 151 4.171155 5 Br px
11 3.490304 1 C px 146 -2.776518 5 Br s
178 -2.759215 5 Br dxx 193 -2.624345 5 Br fxyy
195 -2.624340 5 Br fxzz 7 2.513959 1 C px
24 2.484539 1 C dxx 14 2.068596 1 C s
Vector 179 Occ=0.000000D+00 E= 3.442830D+00
MO Center= -4.1D-01, -7.9D-03, 1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.894255 1 C dyz 22 -1.460164 1 C dyz
25 1.265199 1 C dxy 26 -1.163174 1 C dxz
19 -1.108291 1 C dxy 20 1.018962 1 C dxz
179 0.748504 5 Br dxy 201 -0.729464 5 Br fxxy
12 0.692833 1 C py 180 -0.688077 5 Br dxz
Vector 180 Occ=0.000000D+00 E= 3.442876D+00
MO Center= -4.1D-01, 7.9D-03, -1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.265416 1 C dxz 25 1.162837 1 C dxy
20 -1.108466 1 C dxz 19 -1.018499 1 C dxy
27 0.947122 1 C dyy 29 -0.947309 1 C dzz
180 0.748549 5 Br dxz 21 -0.730166 1 C dyy
23 0.730271 1 C dzz 202 -0.729411 5 Br fxxz
Vector 181 Occ=0.000000D+00 E= 3.456648D+00
MO Center= -4.8D-01, -5.8D-02, 4.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.454999 1 C dyz 125 1.414165 4 Cl s
156 1.167084 5 Br pz 20 1.113144 1 C dxz
28 -1.056040 1 C dyz 26 -0.988213 1 C dxz
108 -0.904626 4 Cl s 204 -0.900957 5 Br fxyz
155 -0.872908 5 Br py 19 -0.832866 1 C dxy
Vector 182 Occ=0.000000D+00 E= 3.456659D+00
MO Center= -4.8D-01, 5.8D-02, -4.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.292678 2 Cl s 155 1.167073 5 Br py
88 -1.156371 3 Cl s 19 1.113668 1 C dxy
25 -0.988766 1 C dxy 156 0.872836 5 Br pz
20 0.832757 1 C dxz 34 -0.827006 2 Cl s
35 -0.743552 2 Cl s 26 -0.739316 1 C dxz
Vector 183 Occ=0.000000D+00 E= 3.489511D+00
MO Center= -3.4D-01, 3.8D-06, -2.0D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.975387 5 Br s 154 4.890230 5 Br px
10 -4.281133 1 C s 151 2.791297 5 Br px
11 -2.482607 1 C px 200 -2.376669 5 Br fxxx
203 -2.005695 5 Br fxyy 205 -2.005674 5 Br fxzz
14 1.913517 1 C s 193 -1.897668 5 Br fxyy
Vector 184 Occ=0.000000D+00 E= 4.287232D+00
MO Center= 3.7D-01, 4.4D-06, 3.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 12.173312 5 Br px 151 6.543316 5 Br px
145 -5.080755 5 Br s 143 4.726225 5 Br s
190 -4.298977 5 Br fxxx 193 -4.194973 5 Br fxyy
195 -4.194974 5 Br fxzz 35 3.978585 2 Cl s
72 3.977029 3 Cl s 109 3.979379 4 Cl s
Vector 185 Occ=0.000000D+00 E= 4.383035D+00
MO Center= 1.1D+00, -9.5D-02, 1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -26.933227 5 Br pz 155 25.589428 5 Br py
153 -14.439875 5 Br pz 152 13.719415 5 Br py
192 9.611222 5 Br fxxz 197 9.647039 5 Br fyyz
199 9.647062 5 Br fzzz 191 -9.131681 5 Br fxxy
196 -9.165737 5 Br fyyy 198 -9.165716 5 Br fyzz
Vector 186 Occ=0.000000D+00 E= 4.383074D+00
MO Center= 1.1D+00, 9.5D-02, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.930455 5 Br py 156 25.590468 5 Br pz
152 14.438391 5 Br py 153 13.719976 5 Br pz
191 -9.610214 5 Br fxxy 196 -9.646066 5 Br fyyy
198 -9.646053 5 Br fyzz 192 -9.132045 5 Br fxxz
197 -9.166094 5 Br fyyz 199 -9.166099 5 Br fzzz
Vector 187 Occ=0.000000D+00 E= 4.443064D+00
MO Center= -1.2D-01, -7.9D-05, 5.2D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 9.612643 5 Br px 35 -5.874091 2 Cl s
109 -5.887719 4 Cl s 72 -5.846265 3 Cl s
151 5.122549 5 Br px 146 -4.866893 5 Br s
10 4.764690 1 C s 147 -4.735320 5 Br s
190 -3.578759 5 Br fxxx 143 3.502434 5 Br s
Vector 188 Occ=0.000000D+00 E= 4.451762D+00
MO Center= -5.5D-01, -1.6D-01, 6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.512729 5 Br py 156 -9.608990 5 Br pz
109 -8.213243 4 Cl s 152 7.779008 5 Br py
35 5.920098 2 Cl s 191 -5.231898 5 Br fxxy
196 -5.196600 5 Br fyyy 198 -5.196672 5 Br fyzz
153 -5.150540 5 Br pz 108 -4.834098 4 Cl s
Vector 189 Occ=0.000000D+00 E= 4.451795D+00
MO Center= -5.5D-01, 1.6D-01, -6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.509349 5 Br pz 155 9.614381 5 Br py
72 -8.173775 3 Cl s 153 7.777196 5 Br pz
35 6.067727 2 Cl s 192 -5.230698 5 Br fxxz
197 -5.195473 5 Br fyyz 199 -5.195384 5 Br fzzz
152 5.153432 5 Br py 71 -4.809161 3 Cl s
Vector 190 Occ=0.000000D+00 E= 4.686431D+00
MO Center= 1.7D+00, 1.7D-05, 1.5D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 47.870249 5 Br px 151 25.890243 5 Br px
14 21.946557 1 C s 190 -16.564987 5 Br fxxx
193 -16.642616 5 Br fxyy 195 -16.642619 5 Br fxzz
146 14.066788 5 Br s 200 -13.670143 5 Br fxxx
203 -13.724334 5 Br fxyy 205 -13.724336 5 Br fxzz
Vector 191 Occ=0.000000D+00 E= 8.550537D+00
MO Center= -4.2D-01, 1.1D-05, 2.5D-05, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.858372 1 C s 6 5.539326 1 C s
14 -5.071796 1 C s 18 -3.196395 1 C dxx
21 -3.198633 1 C dyy 23 -3.198632 1 C dzz
27 -3.174814 1 C dyy 29 -3.174808 1 C dzz
24 -3.139668 1 C dxx 2 -1.805893 1 C s
Vector 192 Occ=0.000000D+00 E= 9.495924D+00
MO Center= 1.5D+00, 1.6D-05, 1.0D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 47.517425 5 Br s 146 37.946432 5 Br s
143 37.065180 5 Br s 145 -20.276822 5 Br s
178 -18.553807 5 Br dxx 181 -17.681958 5 Br dyy
183 -17.681958 5 Br dzz 175 -13.337466 5 Br dyy
177 -13.337467 5 Br dzz 172 -13.098138 5 Br dxx
Vector 193 Occ=0.000000D+00 E= 1.409479D+01
MO Center= -1.0D+00, 6.8D-04, 1.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.045156 2 Cl s 72 3.040846 3 Cl s
109 3.044481 4 Cl s 34 2.793152 2 Cl s
71 2.788996 3 Cl s 108 2.792492 4 Cl s
32 -1.812966 2 Cl s 69 -1.810307 3 Cl s
106 -1.812548 4 Cl s 10 -1.592709 1 C s
Vector 194 Occ=0.000000D+00 E= 1.413371D+01
MO Center= -1.0D+00, 3.5D-01, 7.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.686316 2 Cl s 34 3.599740 2 Cl s
109 -3.434284 4 Cl s 108 -3.353586 4 Cl s
32 -2.295448 2 Cl s 106 2.138496 4 Cl s
55 -1.921978 2 Cl dxx 58 -1.927819 2 Cl dyy
60 -1.921096 2 Cl dzz 129 1.790555 4 Cl dxx
Vector 195 Occ=0.000000D+00 E= 1.413374D+01
MO Center= -1.0D+00, -3.5D-01, -7.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.112944 3 Cl s 71 4.016273 3 Cl s
69 -2.561079 3 Cl s 109 -2.272570 4 Cl s
108 -2.219302 4 Cl s 92 -2.144381 3 Cl dxx
95 -2.143944 3 Cl dyy 97 -2.150347 3 Cl dzz
35 -1.834673 2 Cl s 34 -1.791679 2 Cl s
Vector 196 Occ=0.000000D+00 E= 2.565148D+01
MO Center= -1.0D+00, 9.8D-04, -1.1D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.944995 2 Cl pz 38 1.926914 2 Cl pz
77 1.895256 3 Cl py 74 1.877637 3 Cl py
114 -1.471177 4 Cl py 111 -1.457500 4 Cl py
44 -1.371783 2 Cl pz 80 -1.336696 3 Cl py
115 -1.337979 4 Cl pz 112 -1.325541 4 Cl pz
Vector 197 Occ=0.000000D+00 E= 2.568932D+01
MO Center= -1.0D+00, -3.0D-02, -2.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.893669 2 Cl pz 38 1.876766 2 Cl pz
115 1.586575 4 Cl pz 112 1.572417 4 Cl pz
76 -1.562847 3 Cl px 73 -1.548882 3 Cl px
44 -1.339495 2 Cl pz 78 1.303017 3 Cl pz
75 1.291394 3 Cl pz 118 -1.122437 4 Cl pz
Vector 198 Occ=0.000000D+00 E= 2.568933D+01
MO Center= -1.0D+00, 2.9D-02, 3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.885599 3 Cl py 74 1.868767 3 Cl py
114 1.603189 4 Cl py 111 1.588883 4 Cl py
39 1.545297 2 Cl px 36 1.531490 2 Cl px
80 -1.333785 3 Cl py 40 1.294157 2 Cl py
37 1.282613 2 Cl py 113 -1.162962 4 Cl px
Vector 199 Occ=0.000000D+00 E= 2.581031D+01
MO Center= -1.0D+00, 8.9D-05, -9.8D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.947921 2 Cl px 76 1.947887 3 Cl px
113 1.947737 4 Cl px 36 1.932750 2 Cl px
73 1.932715 3 Cl px 110 1.932567 4 Cl px
154 -1.774844 5 Br px 42 -1.390319 2 Cl px
79 -1.390287 3 Cl px 116 -1.390188 4 Cl px
Vector 200 Occ=0.000000D+00 E= 2.587552D+01
MO Center= -1.0D+00, -2.7D-02, 4.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.016921 4 Cl px 110 2.002715 4 Cl px
77 1.738456 3 Cl py 74 1.726186 3 Cl py
41 -1.566808 2 Cl pz 38 -1.555749 2 Cl pz
116 -1.452039 4 Cl px 80 -1.250728 3 Cl py
39 -1.210371 2 Cl px 36 -1.201846 2 Cl px
Vector 201 Occ=0.000000D+00 E= 2.587556D+01
MO Center= -1.0D+00, 2.7D-02, -4.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.863743 3 Cl px 73 1.850615 3 Cl px
39 -1.630200 2 Cl px 36 -1.618718 2 Cl px
114 1.451537 4 Cl py 111 1.441296 4 Cl py
79 -1.341757 3 Cl px 115 1.260656 4 Cl pz
112 1.251778 4 Cl pz 42 1.173630 2 Cl px
Vector 202 Occ=0.000000D+00 E= 2.704637D+01
MO Center= -9.9D-01, -5.4D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.315028 3 Cl pz 78 2.305942 3 Cl pz
13 1.841710 1 C pz 81 -1.831323 3 Cl pz
111 -1.621019 4 Cl py 114 -1.615007 4 Cl py
84 1.452524 3 Cl pz 117 1.276083 4 Cl py
73 1.123483 3 Cl px 76 1.119233 3 Cl px
Vector 203 Occ=0.000000D+00 E= 2.704638D+01
MO Center= -9.9D-01, 5.4D-01, 4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.424621 2 Cl py 40 2.415126 2 Cl py
43 -1.917624 2 Cl py 12 1.841781 1 C py
112 -1.673734 4 Cl pz 115 -1.667499 4 Cl pz
46 1.518552 2 Cl py 118 1.318064 4 Cl pz
36 -1.135143 2 Cl px 39 -1.130848 2 Cl px
Vector 204 Occ=0.000000D+00 E= 2.721063D+01
MO Center= -1.0D+00, 1.7D-04, 1.3D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.917374 1 C s 37 -1.982394 2 Cl py
40 -1.972871 2 Cl py 75 1.932418 3 Cl pz
78 1.923136 3 Cl pz 10 -1.596023 1 C s
51 -1.602791 2 Cl s 88 -1.602637 3 Cl s
125 -1.602723 4 Cl s 43 1.564726 2 Cl py
Vector 205 Occ=0.000000D+00 E= 3.434234D+01
MO Center= -4.2D-01, 1.1D-05, 2.6D-05, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.675907 1 C s 14 -5.948185 1 C s
2 -4.499918 1 C s 6 4.025245 1 C s
27 -3.835717 1 C dyy 29 -3.835715 1 C dzz
24 -3.794406 1 C dxx 18 -2.775095 1 C dxx
21 -2.780727 1 C dyy 23 -2.780725 1 C dzz
Vector 206 Occ=0.000000D+00 E= 7.765927D+01
MO Center= 1.5D+00, 1.5D-05, 1.6D-05, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 26.769235 5 Br s 166 -15.986251 5 Br dxx
169 -15.983438 5 Br dyy 171 -15.983438 5 Br dzz
142 15.369611 5 Br s 145 13.238290 5 Br s
144 5.467407 5 Br s 172 -4.090368 5 Br dxx
175 -4.110757 5 Br dyy 177 -4.110757 5 Br dzz
Vector 207 Occ=0.000000D+00 E= 2.201972D+02
MO Center= -1.0D+00, 1.4D-03, 1.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.143684 2 Cl s 68 1.141484 3 Cl s
105 1.142634 4 Cl s 32 -1.020397 2 Cl s
69 -1.018433 3 Cl s 106 -1.019460 4 Cl s
30 -0.898691 2 Cl s 67 -0.896963 3 Cl s
104 -0.897866 4 Cl s 35 0.693168 2 Cl s
Vector 208 Occ=0.000000D+00 E= 2.202256D+02
MO Center= -1.0D+00, 6.0D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.550733 2 Cl s 32 -1.384789 2 Cl s
30 -1.218398 2 Cl s 105 -1.168655 4 Cl s
106 1.043596 4 Cl s 104 0.918203 4 Cl s
35 0.883646 2 Cl s 34 0.861488 2 Cl s
109 -0.665966 4 Cl s 108 -0.649220 4 Cl s
Vector 209 Occ=0.000000D+00 E= 2.202256D+02
MO Center= -1.0D+00, -6.0D-01, -6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.570704 3 Cl s 69 -1.402622 3 Cl s
67 -1.234090 3 Cl s 105 -1.116289 4 Cl s
106 0.996835 4 Cl s 72 0.895061 3 Cl s
104 0.877059 4 Cl s 71 0.872572 3 Cl s
109 -0.636078 4 Cl s 70 0.619745 3 Cl s
center of mass
--------------
x = 0.11919718 y = 0.00001685 z = 0.00002569
moments of inertia (a.u.)
------------------
1064.961714355586 -0.004227176373 -0.004758482376
-0.004227176373 1602.495282042567 0.000450686518
-0.004758482376 0.000450686518 1602.484521282065
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 -0.055654 -0.039268 -0.039268 0.022882
1 0 1 0 0.002085 0.000290 0.000290 0.001505
1 0 0 1 -0.003071 -0.002711 -0.002711 0.002352
2 2 0 0 -44.567071 -266.672055 -266.672055 488.777039
2 1 1 0 -0.002343 -0.002132 -0.002132 0.001921
2 1 0 1 -0.002321 -0.002293 -0.002293 0.002264
2 0 2 0 -44.983421 -151.922377 -151.922377 258.861332
2 0 1 1 0.001819 0.001019 0.001019 -0.000219
2 0 0 2 -44.986266 -151.926415 -151.926415 258.866564
Task times cpu: 210.0s wall: 215.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-101811.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 46 is plotted
max element 0.19098159324587696
Task times cpu: 1.6s wall: 1.7s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-101811.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 47 is plotted
max element 0.76705520301864516
Task times cpu: 1.6s wall: 1.7s
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: 4215 4215 1.14e+07 4.17e+04 7.09e+04 0 0 4.37e+04
number of processes/call 1.04e+00 1.69e+00 1.09e+00 0.00e+00 0.00e+00
bytes total: 1.25e+10 3.23e+08 1.56e+09 0.00e+00 0.00e+00 3.49e+05
bytes remote: 7.87e+09 1.23e+08 4.43e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3499680 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 57
current total bytes 0 0
maximum total bytes 124264 50486136
maximum total K-bytes 125 50487
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,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 8452.4s wall: 9246.9s
# MYMACHINENAME: Eric Bylaska - we17661.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.