Results from an EMSL Arrows Calculation
 |
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=81121
bylaska@archive.emsl.pnl.gov:chemdb2/35/73/nwchemarrows-2025-5-13-20-4-189824.out-957535-2025-5-14-3:40:8
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-189824/nwchemarrows-2025-5-13-20-4-189824.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189824
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189824
######################### START NWCHEM INPUT DECK - NWJOB 189824 ########################
#
# NWChemJobId: 682297575ce1fd87a5bed75f
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon May 12 17:50:14 2025
# - adding tag osmiles:CC(=C)Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['2-Chloropropene', '557-98-2', 'Isopropenyl chloride', '2-chloroprop-1-ene', '2-CHLORO-1-PROPENE', '1-Propene, 2-chloro-', '2-Chloropropylene', 'Propene, 2-chloro-', 'beta-Chloropropene', 'beta-Chloropropylene', '.beta.-Chloroprop
#
# - queue_number = 189824
# - mformula = C3Cl1H5
# - name = C(=C)(C)Cl
# - smiles = CC(=C)Cl
# - csmiles = CC(=C)Cl
# - InChI = InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3
# - InChIKey = PNLQPWWBHXMFCA-UHFFFAOYSA-N
# - pubchem_cid = 11203
# - pubchem_smiles = CC(=C)Cl
# - pubchem_iupac = 2-chloroprop-1-ene
# - pubchem_synonym0 = 2-Chloropropene
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# H
#
# H H
#
#
# |
# | \ /
# | \ /
# | \ /
# | \ /
# | | |
# | \ /
# | \ /
# |__ \ /
# _ \_ _
# _/_ \__ _/ \_
# _/ \__ \__ __/ \_
# __/ \_ \_ _/ \__
# _/ \__ \__ __/ \_
# __/ \__ \_ __/ \__
# \_ \_ _/
# H \__ __/ H
# \_|
# |
# |
# |
# |
# |
# |
# |
# |
# |
#
#
#
# Cl
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:CC(=C)Cl:osmiles
echo
start dft-pbe0-189824
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -1.633473 0.209303 -0.287849
C -0.143827 0.263484 -0.362363
C 0.586196 0.912767 -1.255312
Cl 0.663547 -0.664892 0.914415
H -2.070926 0.795754 -1.094383
H -1.987846 0.602377 0.665848
H -1.987845 -0.819123 -0.367759
H 0.094769 1.479109 -2.034191
H 1.664607 0.900262 -1.238115
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
Cl library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc pbe0
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.635000 1.635000 1.750000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe0-189824.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
20
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-189824.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
21
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 189824 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.3
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bsc120c-pg0-8
program = /opt/nwchem/bin/nwchem
date = Wed May 14 10:01:04 2025
compiled = Sun_Oct_20_01:57:29_2024
source = /nwchem
nwchem branch = 7.2.3
nwchem revision = v7.2.0-beta1-1251-g8b10b93970
ga revision = v5.8.2-185-g339b4f1e
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-189824/nwchemarrows-2025-5-13-20-4-189824.nw
prefix = dft-pbe0-189824.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-189824/dft-pbe0-189824.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847642 doubles = 738.9 Mbytes
stack = 96847643 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036796 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-189824
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-189824
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.62963385 0.21008953 -0.28893178
2 C 6.0000 -0.13998785 0.26427053 -0.36344578
3 C 6.0000 0.59003515 0.91355353 -1.25639478
4 Cl 17.0000 0.66738615 -0.66410548 0.91333223
5 H 1.0000 -2.06708685 0.79654053 -1.09546578
6 H 1.0000 -1.98400685 0.60316353 0.66476523
7 H 1.0000 -1.98400585 -0.81833648 -0.36884178
8 H 1.0000 0.09860815 1.47989553 -2.03527378
9 H 1.0000 1.66844615 0.90104853 -1.23919778
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 148.5546891840
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 1.49249
2 Stretch 1 5 1.08894
3 Stretch 1 6 1.09070
4 Stretch 1 7 1.09070
5 Stretch 2 3 1.32358
6 Stretch 2 4 1.77310
7 Stretch 3 8 1.08116
8 Stretch 3 9 1.07862
9 Bend 1 2 3 127.01264
10 Bend 1 2 4 113.54808
11 Bend 2 1 5 110.14696
12 Bend 2 1 6 110.78465
13 Bend 2 1 7 110.78460
14 Bend 2 3 8 119.49115
15 Bend 2 3 9 122.34404
16 Bend 3 2 4 119.43928
17 Bend 5 1 6 108.84548
18 Bend 5 1 7 108.84555
19 Bend 6 1 7 107.35615
20 Bend 8 3 9 118.16482
21 Torsion 1 2 3 8 0.00010
22 Torsion 1 2 3 9 -180.00000
23 Torsion 3 2 1 5 -0.00011
24 Torsion 3 2 1 6 -120.48238
25 Torsion 3 2 1 7 120.48222
26 Torsion 4 2 1 5 180.00000
27 Torsion 4 2 1 6 59.51770
28 Torsion 4 2 1 7 -59.51771
29 Torsion 4 2 3 8 -180.00000
30 Torsion 4 2 3 9 -0.00000
XYZ format geometry
-------------------
9
geometry
C -1.62963385 0.21008953 -0.28893178
C -0.13998785 0.26427053 -0.36344578
C 0.59003515 0.91355353 -1.25639478
Cl 0.66738615 -0.66410548 0.91333223
H -2.06708685 0.79654053 -1.09546578
H -1.98400685 0.60316353 0.66476523
H -1.98400585 -0.81833648 -0.36884178
H 0.09860815 1.47989553 -2.03527378
H 1.66844615 0.90104853 -1.23919778
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.82040 | 1.49249
3 C | 2 C | 2.50120 | 1.32358
4 Cl | 2 C | 3.35068 | 1.77310
5 H | 1 C | 2.05780 | 1.08894
6 H | 1 C | 2.06112 | 1.09070
7 H | 1 C | 2.06112 | 1.09070
8 H | 3 C | 2.04309 | 1.08116
9 H | 3 C | 2.03830 | 1.07862
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 5 H | 110.15
2 C | 1 C | 6 H | 110.78
2 C | 1 C | 7 H | 110.78
5 H | 1 C | 6 H | 108.85
5 H | 1 C | 7 H | 108.85
6 H | 1 C | 7 H | 107.36
1 C | 2 C | 3 C | 127.01
1 C | 2 C | 4 Cl | 113.55
3 C | 2 C | 4 Cl | 119.44
2 C | 3 C | 8 H | 119.49
2 C | 3 C | 9 H | 122.34
8 H | 3 C | 9 H | 118.16
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
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
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 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
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
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 -1.62963385 0.21008953 -0.28893178
2 C 6.0000 -0.13998785 0.26427053 -0.36344578
3 C 6.0000 0.59003515 0.91355353 -1.25639478
4 Cl 17.0000 0.66738615 -0.66410548 0.91333223
5 H 1.0000 -2.06708685 0.79654053 -1.09546578
6 H 1.0000 -1.98400685 0.60316353 0.66476523
7 H 1.0000 -1.98400585 -0.81833648 -0.36884178
8 H 1.0000 0.09860815 1.47989553 -2.03527378
9 H 1.0000 1.66844615 0.90104853 -1.23919778
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 148.5546891840
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
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: -574.98449219
Non-variational initial energy
------------------------------
Total energy = -577.143716
1-e energy = -1083.360001
2-e energy = 357.661596
HOMO = -0.297079
LUMO = 0.015859
Time after variat. SCF: 3.1
Time prior to 1st pass: 3.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2111752923 -7.26D+02 5.10D-03 8.95D-01 3.6
d= 0,ls=0.0,diis 2 -577.2038623688 7.31D-03 8.89D-03 4.97D-01 3.8
d= 0,ls=0.0,diis 3 -577.2335672595 -2.97D-02 2.74D-03 2.23D-01 4.1
d= 0,ls=0.0,diis 4 -577.2614169156 -2.78D-02 4.38D-04 2.94D-03 4.3
d= 0,ls=0.0,diis 5 -577.2617545824 -3.38D-04 2.43D-04 4.73D-04 4.5
Resetting Diis
d= 0,ls=0.0,diis 6 -577.2618161948 -6.16D-05 4.91D-05 7.80D-06 4.7
d= 0,ls=0.0,diis 7 -577.2618169901 -7.95D-07 1.05D-05 9.09D-07 5.0
d= 0,ls=0.0,diis 8 -577.2618169709 1.92D-08 4.64D-06 1.06D-06 5.2
Total DFT energy = -577.261816970896
One electron energy = -1086.896960839661
Coulomb energy = 407.137279730592
Exchange-Corr. energy = -46.056825045845
Nuclear repulsion energy = 148.554689184019
Numeric. integr. density = 39.999995955554
Total iterative time = 2.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017279D+02
MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.653837 4 Cl s 88 0.411802 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.030089D+01
MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565150 2 C s 31 0.455259 2 C s
39 0.057115 2 C s 43 -0.050683 2 C s
72 0.028370 3 C s
Vector 3 Occ=2.000000D+00 E=-1.023655D+01
MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565109 1 C s 2 0.455048 1 C s
10 0.052121 1 C s 6 0.029426 1 C s
Vector 4 Occ=2.000000D+00 E=-1.022925D+01
MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565000 3 C s 60 0.455126 3 C s
68 0.049298 3 C s 64 0.031090 3 C s
Vector 5 Occ=2.000000D+00 E=-9.537093D+00
MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.609817 4 Cl s 90 0.503306 4 Cl s
89 -0.328086 4 Cl s 88 -0.121797 4 Cl s
Vector 6 Occ=2.000000D+00 E=-7.273630D+00
MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.885805 4 Cl pz 95 -0.644090 4 Cl py
94 0.561833 4 Cl px 99 0.237844 4 Cl pz
98 -0.172942 4 Cl py 97 0.150855 4 Cl px
102 0.039020 4 Cl pz 101 -0.028372 4 Cl py
Vector 7 Occ=2.000000D+00 E=-7.264631D+00
MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.996041 4 Cl py 96 0.724245 4 Cl pz
98 0.267372 4 Cl py 99 0.194413 4 Cl pz
101 0.042969 4 Cl py 102 0.031244 4 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.264159D+00
MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.095767 4 Cl px 96 -0.454641 4 Cl pz
95 0.330579 4 Cl py 97 0.294138 4 Cl px
99 -0.122041 4 Cl pz 98 0.088739 4 Cl py
100 0.047224 4 Cl px
Vector 9 Occ=2.000000D+00 E=-9.003415D-01
MO Center= 2.1D-01, -1.5D-01, 2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.508283 4 Cl s 35 0.299710 2 C s
91 -0.284356 4 Cl s 93 0.186868 4 Cl s
90 -0.154448 4 Cl s 64 0.133453 3 C s
6 0.131300 1 C s 109 0.128775 4 Cl s
14 -0.126341 1 C s 31 -0.106039 2 C s
Vector 10 Occ=2.000000D+00 E=-7.917362D-01
MO Center= -1.3D-01, 8.3D-02, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.467814 4 Cl s 91 -0.258206 4 Cl s
6 -0.232414 1 C s 64 -0.216582 3 C s
35 -0.207102 2 C s 93 0.190958 4 Cl s
90 -0.140293 4 Cl s 14 -0.135642 1 C s
109 0.121684 4 Cl s 2 0.087109 1 C s
Vector 11 Occ=2.000000D+00 E=-7.330427D-01
MO Center= -6.1D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.334647 1 C s 64 -0.324810 3 C s
36 -0.121649 2 C px 2 -0.120775 1 C s
72 -0.119285 3 C s 60 0.113962 3 C s
10 0.101740 1 C s 68 -0.094442 3 C s
32 -0.084085 2 C px 1 -0.080446 1 C s
Vector 12 Occ=2.000000D+00 E=-5.672983D-01
MO Center= 8.8D-03, 4.1D-01, -5.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342181 2 C s 64 -0.209602 3 C s
92 -0.193618 4 Cl s 93 -0.146372 4 Cl s
7 0.124668 1 C px 105 -0.120171 4 Cl pz
6 -0.119492 1 C s 91 0.110939 4 Cl s
156 -0.109672 8 H s 31 -0.104956 2 C s
Vector 13 Occ=2.000000D+00 E=-4.961416D-01
MO Center= 8.5D-02, 3.6D-01, -4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.191349 3 C px 166 0.183186 9 H s
105 -0.156076 4 Cl pz 93 -0.146986 4 Cl s
61 0.139036 3 C px 92 -0.123446 4 Cl s
38 0.115297 2 C pz 104 0.113487 4 Cl py
165 0.112100 9 H s 9 0.105885 1 C pz
Vector 14 Occ=2.000000D+00 E=-4.719721D-01
MO Center= -3.7D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.232799 3 C s 36 0.177607 2 C px
67 0.172739 3 C pz 7 -0.164510 1 C px
156 -0.164214 8 H s 103 0.147715 4 Cl px
126 0.130152 5 H s 66 -0.125602 3 C py
32 0.122207 2 C px 63 0.121503 3 C pz
Vector 15 Occ=2.000000D+00 E=-4.526675D-01
MO Center= -1.4D+00, 8.6D-02, -1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.213130 1 C py 136 0.186415 6 H s
146 -0.186415 7 H s 9 0.154972 1 C pz
4 0.146586 1 C py 12 0.125033 1 C py
135 0.122691 6 H s 145 -0.122691 7 H s
37 0.117817 2 C py 5 0.106586 1 C pz
Vector 16 Occ=2.000000D+00 E=-4.086573D-01
MO Center= -1.0D+00, 3.4D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.196992 5 H s 9 0.194823 1 C pz
65 -0.149409 3 C px 8 -0.141660 1 C py
5 0.135500 1 C pz 166 -0.132069 9 H s
125 -0.126680 5 H s 136 0.126466 6 H s
146 0.126466 7 H s 13 0.119998 1 C pz
Vector 17 Occ=2.000000D+00 E=-3.885505D-01
MO Center= 1.6D-01, 3.1D-01, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.242937 4 Cl pz 104 -0.176645 4 Cl py
7 0.155495 1 C px 156 -0.156097 8 H s
96 -0.155259 4 Cl pz 36 -0.149498 2 C px
14 0.147322 1 C s 65 0.141265 3 C px
166 0.126308 9 H s 108 0.115527 4 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.588751D-01
MO Center= 1.4D-01, -3.1D-01, 4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.370327 4 Cl py 105 0.269274 4 Cl pz
95 -0.222777 4 Cl py 107 0.213963 4 Cl py
96 -0.161986 4 Cl pz 101 0.162663 4 Cl py
108 0.155577 4 Cl pz 102 0.118276 4 Cl pz
37 0.116301 2 C py 136 -0.101953 6 H s
Vector 19 Occ=2.000000D+00 E=-3.229468D-01
MO Center= 5.3D-01, -5.5D-01, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.621567 3 C s 103 0.501588 4 Cl px
106 0.330977 4 Cl px 14 -0.305673 1 C s
94 -0.304712 4 Cl px 44 -0.262320 2 C px
43 -0.248536 2 C s 100 0.226897 4 Cl px
46 0.204141 2 C pz 105 -0.193225 4 Cl pz
Vector 20 Occ=2.000000D+00 E=-2.714355D-01
MO Center= 3.2D-01, 2.7D-01, -3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.264033 4 Cl py 66 -0.214717 3 C py
105 0.191985 4 Cl pz 107 0.189054 4 Cl py
70 -0.185692 3 C py 37 -0.175977 2 C py
67 -0.156126 3 C pz 95 -0.156559 4 Cl py
41 -0.144845 2 C py 62 -0.137646 3 C py
Vector 21 Occ=0.000000D+00 E=-7.929282D-03
MO Center= 1.6D-01, 5.7D-01, -7.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.684396 2 C py 74 -0.602350 3 C py
46 0.497641 2 C pz 138 -0.461119 6 H s
148 0.461125 7 H s 75 -0.437982 3 C pz
41 0.363417 2 C py 70 -0.288289 3 C py
42 0.264249 2 C pz 37 0.241594 2 C py
Vector 22 Occ=0.000000D+00 E=-7.214119D-04
MO Center= -1.4D+00, 7.2D-01, -9.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.247081 1 C s 43 -4.171733 2 C s
72 1.827127 3 C s 158 -1.337534 8 H s
128 -1.214632 5 H s 44 1.111656 2 C px
138 -0.984465 6 H s 148 -0.984461 7 H s
15 0.576896 1 C px 109 0.571588 4 Cl s
Vector 23 Occ=0.000000D+00 E= 1.951801D-02
MO Center= -3.7D-01, -3.0D-02, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.093567 2 C s 109 -2.094792 4 Cl s
158 1.809656 8 H s 14 1.608752 1 C s
168 -1.358195 9 H s 72 -1.349253 3 C s
138 -1.340439 6 H s 148 -1.340441 7 H s
73 1.025883 3 C px 128 0.759466 5 H s
Vector 24 Occ=0.000000D+00 E= 2.500161D-02
MO Center= 8.1D-01, 9.3D-01, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.552784 1 C s 72 -3.887718 3 C s
168 3.220554 9 H s 44 2.647913 2 C px
109 -2.024216 4 Cl s 73 -1.508633 3 C px
128 -1.233024 5 H s 138 -0.945152 6 H s
148 -0.945146 7 H s 43 -0.929901 2 C s
Vector 25 Occ=0.000000D+00 E= 3.328028D-02
MO Center= 1.7D-01, 6.7D-02, -9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.186635 1 C s 109 -6.838155 4 Cl s
44 6.465815 2 C px 43 -6.243878 2 C s
46 4.413413 2 C pz 73 -4.357844 3 C px
72 4.320823 3 C s 158 -3.904226 8 H s
168 3.246957 9 H s 45 -3.209100 2 C py
Vector 26 Occ=0.000000D+00 E= 4.770202D-02
MO Center= -2.1D+00, -3.5D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.456099 6 H s 148 -3.456098 7 H s
16 -1.051187 1 C py 17 -0.764345 1 C pz
45 0.290137 2 C py 137 -0.212293 6 H s
147 0.212295 7 H s 46 0.210957 2 C pz
70 -0.142408 3 C py 136 -0.112530 6 H s
Vector 27 Occ=0.000000D+00 E= 5.641271D-02
MO Center= -7.5D-01, 7.7D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.451881 2 C s 14 -6.112212 1 C s
158 -4.446407 8 H s 128 4.025506 5 H s
168 3.739361 9 H s 72 -3.383520 3 C s
15 -1.958256 1 C px 75 -1.723643 3 C pz
73 -1.434203 3 C px 17 1.411884 1 C pz
Vector 28 Occ=0.000000D+00 E= 6.248955D-02
MO Center= -6.8D-01, 6.9D-01, -9.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.798243 2 C s 72 -15.475973 3 C s
14 -10.935962 1 C s 46 -6.210887 2 C pz
109 5.851899 4 Cl s 45 4.516081 2 C py
73 4.250202 3 C px 15 -3.360246 1 C px
44 -3.293251 2 C px 128 -2.491354 5 H s
Vector 29 Occ=0.000000D+00 E= 8.522144D-02
MO Center= -8.4D-01, -2.8D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.145031 3 C s 46 5.599473 2 C pz
14 -4.160890 1 C s 45 -4.071514 2 C py
109 -4.067213 4 Cl s 128 -3.525024 5 H s
17 -3.278873 1 C pz 44 -2.589739 2 C px
16 2.384158 1 C py 73 -1.937156 3 C px
Vector 30 Occ=0.000000D+00 E= 8.881694D-02
MO Center= -3.6D-01, 9.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.544790 6 H s 148 -2.544778 7 H s
16 -2.029123 1 C py 17 -1.475448 1 C pz
74 -1.203185 3 C py 45 1.157564 2 C py
75 -0.874879 3 C pz 46 0.841738 2 C pz
137 0.744989 6 H s 147 -0.744986 7 H s
Vector 31 Occ=0.000000D+00 E= 9.775806D-02
MO Center= 1.8D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.612728 1 C py 17 1.172653 1 C pz
111 -0.999482 4 Cl py 112 -0.726749 4 Cl pz
138 -0.716056 6 H s 148 0.716062 7 H s
45 -0.545431 2 C py 137 -0.521329 6 H s
147 0.521333 7 H s 107 0.484180 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.088369D-01
MO Center= 1.9D-01, 2.8D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.422250 1 C s 72 -16.320189 3 C s
44 14.930122 2 C px 43 -11.144203 2 C s
15 7.360794 1 C px 158 -7.236377 8 H s
75 -5.460414 3 C pz 46 -5.256692 2 C pz
168 4.591752 9 H s 74 3.970397 3 C py
Vector 33 Occ=0.000000D+00 E= 1.145108D-01
MO Center= -2.4D-01, 2.0D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -28.172890 3 C s 43 27.982771 2 C s
44 9.993666 2 C px 75 -6.379108 3 C pz
128 4.994182 5 H s 46 -4.798661 2 C pz
74 4.638390 3 C py 109 -4.421868 4 Cl s
73 4.051036 3 C px 14 3.561911 1 C s
Vector 34 Occ=0.000000D+00 E= 1.291911D-01
MO Center= -1.7D+00, 2.0D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.631921 1 C s 44 5.701619 2 C px
109 -3.943272 4 Cl s 138 -3.669337 6 H s
148 -3.669345 7 H s 168 -2.213851 9 H s
75 -2.191322 3 C pz 128 -1.897362 5 H s
74 1.593364 3 C py 46 1.583714 2 C pz
Vector 35 Occ=0.000000D+00 E= 1.348392D-01
MO Center= -2.7D-01, 7.7D-02, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.795995 6 H s 148 -4.795971 7 H s
16 -3.987725 1 C py 17 -2.899604 1 C pz
45 1.479626 2 C py 111 -1.436036 4 Cl py
137 1.222761 6 H s 147 -1.222757 7 H s
46 1.075984 2 C pz 112 -1.044161 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.391913D-01
MO Center= -1.3D-01, 1.9D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.639955 1 C s 72 -12.916802 3 C s
15 5.104756 1 C px 44 4.354205 2 C px
75 -2.744508 3 C pz 73 2.482868 3 C px
43 -2.028459 2 C s 74 1.995598 3 C py
46 -1.771161 2 C pz 68 1.587294 3 C s
Vector 37 Occ=0.000000D+00 E= 1.510351D-01
MO Center= 1.2D+00, 5.4D-01, -7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.242096 3 C s 43 -10.958664 2 C s
44 -10.865344 2 C px 14 -10.685038 1 C s
109 9.388621 4 Cl s 168 -7.173175 9 H s
73 5.703096 3 C px 75 5.319664 3 C pz
46 -4.509280 2 C pz 74 -3.868053 3 C py
Vector 38 Occ=0.000000D+00 E= 1.549171D-01
MO Center= 1.1D-01, 1.1D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.414937 8 H s 44 -5.727559 2 C px
75 4.876055 3 C pz 72 -4.647407 3 C s
43 3.854086 2 C s 74 -3.545488 3 C py
14 -3.481712 1 C s 46 -3.296256 2 C pz
45 2.396776 2 C py 15 -2.352212 1 C px
Vector 39 Occ=0.000000D+00 E= 1.579052D-01
MO Center= -1.5D-01, 4.0D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.793964 3 C px 14 -8.599689 1 C s
44 -8.219544 2 C px 43 7.997624 2 C s
168 -7.720446 9 H s 109 7.455422 4 Cl s
72 -6.429789 3 C s 46 -6.119713 2 C pz
128 5.631943 5 H s 158 4.666783 8 H s
Vector 40 Occ=0.000000D+00 E= 1.583555D-01
MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.699010 2 C py 46 3.416193 2 C pz
74 -2.062605 3 C py 75 -1.499638 3 C pz
111 -1.446508 4 Cl py 16 -1.208524 1 C py
112 -1.051956 4 Cl pz 138 -1.037800 6 H s
148 1.037660 7 H s 17 -0.878441 1 C pz
Vector 41 Occ=0.000000D+00 E= 1.676585D-01
MO Center= -4.5D-01, 4.7D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.097445 2 C s 72 -19.862025 3 C s
128 9.442345 5 H s 158 -8.829478 8 H s
44 7.679542 2 C px 75 -7.204256 3 C pz
46 -6.799422 2 C pz 17 5.761198 1 C pz
74 5.238391 3 C py 45 4.943990 2 C py
Vector 42 Occ=0.000000D+00 E= 1.863242D-01
MO Center= -8.8D-01, 6.7D-01, -9.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.491221 3 C s 43 -25.220509 2 C s
46 7.921964 2 C pz 44 -7.780045 2 C px
45 -5.760242 2 C py 75 4.354504 3 C pz
128 -3.588533 5 H s 74 -3.166254 3 C py
168 -2.445281 9 H s 14 -2.259728 1 C s
Vector 43 Occ=0.000000D+00 E= 1.911734D-01
MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.020205 6 H s 148 -4.020196 7 H s
16 -2.238624 1 C py 45 2.063644 2 C py
137 -2.043860 6 H s 147 2.043889 7 H s
17 -1.627689 1 C pz 46 1.500220 2 C pz
12 1.477507 1 C py 13 1.074343 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.028455D-01
MO Center= -7.6D-01, 4.3D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -61.050702 2 C s 14 56.240614 1 C s
72 30.490483 3 C s 44 24.858265 2 C px
109 -21.677399 4 Cl s 46 16.578907 2 C pz
15 13.036501 1 C px 45 -12.054895 2 C py
73 -11.512092 3 C px 158 -5.501312 8 H s
Vector 45 Occ=0.000000D+00 E= 2.227146D-01
MO Center= 5.2D-02, 4.1D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 96.567028 3 C s 14 -66.213830 1 C s
44 -44.055979 2 C px 43 -28.452786 2 C s
46 28.295964 2 C pz 45 -20.574631 2 C py
75 16.921928 3 C pz 15 -16.365021 1 C px
74 -12.304307 3 C py 73 -10.114010 3 C px
Vector 46 Occ=0.000000D+00 E= 2.358982D-01
MO Center= -1.9D-02, 4.1D-01, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 66.875930 3 C s 43 -42.822090 2 C s
44 -32.113568 2 C px 14 -28.348134 1 C s
75 14.094341 3 C pz 46 11.104121 2 C pz
109 10.807301 4 Cl s 74 -10.248316 3 C py
15 -8.195888 1 C px 45 -8.074042 2 C py
Vector 47 Occ=0.000000D+00 E= 2.449649D-01
MO Center= -5.8D-02, 7.2D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.894589 2 C s 109 -21.266270 4 Cl s
72 -15.625450 3 C s 44 8.468301 2 C px
112 4.883224 4 Cl pz 93 3.777469 4 Cl s
73 3.714447 3 C px 111 -3.550709 4 Cl py
158 3.328332 8 H s 46 2.987160 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.985542D-01
MO Center= -1.4D+00, 2.9D-02, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.088267 1 C s 109 -11.124518 4 Cl s
10 5.946134 1 C s 46 5.573678 2 C pz
137 -5.309433 6 H s 147 -5.309431 7 H s
72 4.330285 3 C s 39 -4.227375 2 C s
45 -4.052762 2 C py 127 -3.629731 5 H s
Vector 49 Occ=0.000000D+00 E= 3.402106D-01
MO Center= 1.2D-01, 3.3D-01, -4.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.661234 1 C s 44 13.327125 2 C px
43 -9.699370 2 C s 109 -9.186098 4 Cl s
73 -8.973448 3 C px 46 5.942541 2 C pz
10 5.173350 1 C s 168 4.661447 9 H s
45 -4.320974 2 C py 75 -4.103768 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.572490D-01
MO Center= 2.3D-01, 7.3D-01, -1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.394184 1 C s 44 24.358605 2 C px
109 -12.124538 4 Cl s 72 -10.581117 3 C s
73 -9.220376 3 C px 75 -9.150431 3 C pz
158 -9.077755 8 H s 39 -9.009313 2 C s
68 6.865178 3 C s 74 6.653499 3 C py
Vector 51 Occ=0.000000D+00 E= 4.142235D-01
MO Center= -4.2D-01, -1.3D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.764608 1 C py 137 -1.600419 6 H s
147 1.600353 7 H s 17 1.283236 1 C pz
138 -1.194523 6 H s 148 1.194414 7 H s
136 0.714902 6 H s 146 -0.714865 7 H s
45 -0.630539 2 C py 120 0.473634 4 Cl dxy
Vector 52 Occ=0.000000D+00 E= 4.149047D-01
MO Center= 1.3D-01, 2.1D-01, -2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.505918 3 C s 14 -23.148032 1 C s
44 -17.275857 2 C px 43 -11.039270 2 C s
46 9.822606 2 C pz 68 9.693217 3 C s
45 -7.142340 2 C py 10 -5.297236 1 C s
75 4.059752 3 C pz 15 -3.425325 1 C px
Vector 53 Occ=0.000000D+00 E= 4.184261D-01
MO Center= 3.1D-01, -1.6D-01, 2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.108265 3 C s 43 -7.579724 2 C s
44 -4.409932 2 C px 158 4.220839 8 H s
93 -4.174893 4 Cl s 168 -4.149221 9 H s
14 4.096418 1 C s 73 4.030213 3 C px
75 3.879346 3 C pz 46 3.680370 2 C pz
Vector 54 Occ=0.000000D+00 E= 4.321727D-01
MO Center= -1.1D+00, -2.2D-01, 3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.823972 2 C s 72 -21.417651 3 C s
14 -13.728670 1 C s 46 -7.452041 2 C pz
39 -6.074374 2 C s 73 5.666396 3 C px
45 5.418557 2 C py 109 5.101302 4 Cl s
44 -2.642030 2 C px 35 2.434525 2 C s
Vector 55 Occ=0.000000D+00 E= 4.491709D-01
MO Center= -6.6D-01, -6.8D-02, 9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.975089 1 C py 17 1.436227 1 C pz
138 -1.391270 6 H s 148 1.391233 7 H s
45 -1.200461 2 C py 137 -1.172465 6 H s
147 1.172515 7 H s 46 -0.873138 2 C pz
120 -0.769240 4 Cl dxy 12 -0.566904 1 C py
Vector 56 Occ=0.000000D+00 E= 4.504668D-01
MO Center= -3.6D-01, 2.0D-01, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.958819 1 C s 43 -14.837263 2 C s
10 10.101401 1 C s 44 5.956215 2 C px
46 4.085545 2 C pz 109 -3.986103 4 Cl s
72 3.249661 3 C s 6 -3.057309 1 C s
45 -2.970660 2 C py 128 -2.895278 5 H s
Vector 57 Occ=0.000000D+00 E= 4.510776D-01
MO Center= -3.6D-02, -2.8D-01, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.978523 4 Cl py 111 -0.861571 4 Cl py
108 0.711527 4 Cl pz 137 -0.649746 6 H s
147 0.650047 7 H s 112 -0.626577 4 Cl pz
136 0.628460 6 H s 146 -0.628491 7 H s
12 -0.497829 1 C py 16 0.494053 1 C py
Vector 58 Occ=0.000000D+00 E= 4.763859D-01
MO Center= -6.8D-02, 2.2D-01, -3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.884852 1 C s 43 -11.249722 2 C s
44 10.739461 2 C px 39 8.676942 2 C s
72 -7.011393 3 C s 10 -6.282507 1 C s
109 -5.587792 4 Cl s 15 4.534884 1 C px
35 -2.843761 2 C s 6 2.145095 1 C s
Vector 59 Occ=0.000000D+00 E= 4.840209D-01
MO Center= 4.0D-01, -2.5D-01, 3.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.404315 4 Cl py 108 1.021107 4 Cl pz
111 -0.834401 4 Cl py 137 0.820282 6 H s
147 -0.820300 7 H s 104 -0.665222 4 Cl py
112 -0.606723 4 Cl pz 105 -0.483699 4 Cl pz
138 0.413681 6 H s 148 -0.413682 7 H s
Vector 60 Occ=0.000000D+00 E= 4.899107D-01
MO Center= 4.0D-01, -5.1D-02, 7.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.275781 2 C s 72 -12.277619 3 C s
14 -7.366220 1 C s 109 -5.132606 4 Cl s
168 4.949445 9 H s 73 -3.789582 3 C px
44 2.994061 2 C px 75 -2.650341 3 C pz
167 2.398077 9 H s 158 -2.369233 8 H s
Vector 61 Occ=0.000000D+00 E= 5.108539D-01
MO Center= -3.0D-02, 1.2D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.961092 1 C s 43 -7.110608 2 C s
44 6.698545 2 C px 15 3.307759 1 C px
68 -3.287128 3 C s 158 -3.101000 8 H s
10 3.050878 1 C s 128 2.783170 5 H s
109 -2.337088 4 Cl s 75 -1.858696 3 C pz
Vector 62 Occ=0.000000D+00 E= 5.360080D-01
MO Center= -5.3D-01, 3.3D-01, -4.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -27.113409 3 C s 43 25.144271 2 C s
46 -9.683440 2 C pz 14 -9.431349 1 C s
109 9.416067 4 Cl s 39 -8.632771 2 C s
45 7.041051 2 C py 73 4.929130 3 C px
68 4.289288 3 C s 128 3.931733 5 H s
Vector 63 Occ=0.000000D+00 E= 5.451967D-01
MO Center= -1.3D-01, 4.5D-01, -6.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.834127 2 C py 16 -0.787902 1 C py
138 0.787967 6 H s 148 -0.787971 7 H s
12 0.757076 1 C py 46 0.606476 2 C pz
111 -0.605547 4 Cl py 17 -0.572891 1 C pz
70 -0.574373 3 C py 13 0.550474 1 C pz
Vector 64 Occ=0.000000D+00 E= 5.459508D-01
MO Center= 4.2D-01, 9.2D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.122620 2 C s 14 -15.490534 1 C s
68 -10.717502 3 C s 44 -6.440421 2 C px
10 -5.877890 1 C s 72 -5.094551 3 C s
15 -4.020858 1 C px 73 3.850771 3 C px
64 3.793324 3 C s 46 -3.398102 2 C pz
Vector 65 Occ=0.000000D+00 E= 5.602103D-01
MO Center= -1.3D+00, 1.7D-01, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.952652 6 H s 148 -2.952642 7 H s
12 2.745224 1 C py 137 -2.207970 6 H s
147 2.207997 7 H s 13 1.996108 1 C pz
16 -1.563745 1 C py 17 -1.137036 1 C pz
136 -0.908761 6 H s 146 0.908764 7 H s
Vector 66 Occ=0.000000D+00 E= 5.701935D-01
MO Center= -1.2D+00, 1.2D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.664757 1 C s 39 8.173662 2 C s
44 7.371296 2 C px 68 -6.827500 3 C s
10 5.931994 1 C s 43 -4.913423 2 C s
15 4.195035 1 C px 72 -3.272668 3 C s
109 -3.154535 4 Cl s 11 -2.874643 1 C px
Vector 67 Occ=0.000000D+00 E= 5.822873D-01
MO Center= -9.9D-01, 5.7D-01, -7.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.762530 3 C s 43 -25.710157 2 C s
10 9.373046 1 C s 46 9.155438 2 C pz
45 -6.657125 2 C py 14 6.280054 1 C s
109 -5.248771 4 Cl s 127 -4.827437 5 H s
73 -3.948879 3 C px 68 -3.163260 3 C s
Vector 68 Occ=0.000000D+00 E= 5.922439D-01
MO Center= 6.9D-01, 6.3D-01, -8.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.317200 3 C py 138 -1.133630 6 H s
148 1.133623 7 H s 71 0.957766 3 C pz
74 -0.891464 3 C py 16 0.762524 1 C py
41 -0.697978 2 C py 75 -0.648201 3 C pz
17 0.554454 1 C pz 45 0.551531 2 C py
Vector 69 Occ=0.000000D+00 E= 6.272325D-01
MO Center= -5.4D-01, 2.7D-01, -3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.616570 1 C py 137 -1.362986 6 H s
147 1.363104 7 H s 13 1.175411 1 C pz
45 -1.104839 2 C py 138 0.869261 6 H s
148 -0.869240 7 H s 46 -0.803231 2 C pz
136 -0.656471 6 H s 146 0.656464 7 H s
Vector 70 Occ=0.000000D+00 E= 6.307607D-01
MO Center= -5.8D-01, 7.6D-02, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.199508 4 Cl s 93 -7.450031 4 Cl s
10 6.316767 1 C s 44 -5.061572 2 C px
39 -4.519646 2 C s 46 -3.986062 2 C pz
72 -3.906656 3 C s 45 2.898326 2 C py
92 2.833772 4 Cl s 137 -2.787709 6 H s
Vector 71 Occ=0.000000D+00 E= 6.496951D-01
MO Center= -7.0D-02, -1.6D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.600077 4 Cl s 10 -12.565981 1 C s
39 12.290527 2 C s 14 -11.200853 1 C s
93 -9.079657 4 Cl s 46 -6.894140 2 C pz
43 -6.163917 2 C s 45 5.012892 2 C py
137 3.836701 6 H s 147 3.836688 7 H s
Vector 72 Occ=0.000000D+00 E= 6.788656D-01
MO Center= 5.2D-01, 9.1D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.339666 1 C s 44 21.209393 2 C px
109 -15.616301 4 Cl s 43 -14.853236 2 C s
73 -12.705710 3 C px 46 9.412359 2 C pz
10 8.905769 1 C s 45 -6.844817 2 C py
158 -6.558590 8 H s 167 6.550180 9 H s
Vector 73 Occ=0.000000D+00 E= 6.792012D-01
MO Center= 1.7D-02, 3.9D-01, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.785502 2 C py 41 1.733305 2 C py
12 -1.529344 1 C py 46 -1.302753 2 C pz
42 1.260093 2 C pz 13 -1.111506 1 C pz
16 0.990883 1 C py 17 0.721108 1 C pz
138 -0.691906 6 H s 148 0.692271 7 H s
Vector 74 Occ=0.000000D+00 E= 7.189649D-01
MO Center= -4.2D-01, 4.0D-01, -5.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.891515 1 C s 72 -18.200873 3 C s
44 16.090848 2 C px 68 9.411584 3 C s
109 -7.803667 4 Cl s 15 6.655696 1 C px
10 -6.178875 1 C s 75 -5.195897 3 C pz
39 -4.865904 2 C s 40 -4.518650 2 C px
Vector 75 Occ=0.000000D+00 E= 7.364359D-01
MO Center= 1.7D-01, 4.8D-01, -6.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.159575 2 C s 72 -19.848290 3 C s
39 -17.072818 2 C s 68 13.000885 3 C s
14 -4.687603 1 C s 75 -4.666880 3 C pz
46 -4.605643 2 C pz 71 4.586000 3 C pz
42 4.378668 2 C pz 44 4.200600 2 C px
Vector 76 Occ=0.000000D+00 E= 7.738478D-01
MO Center= -4.3D-01, 3.5D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.571195 3 C s 43 -11.246855 2 C s
39 9.360949 2 C s 44 -7.450427 2 C px
10 -5.949382 1 C s 68 -5.143880 3 C s
69 3.614206 3 C px 14 -3.018363 1 C s
109 2.945264 4 Cl s 75 2.639804 3 C pz
Vector 77 Occ=0.000000D+00 E= 8.092809D-01
MO Center= -2.3D-01, -3.4D-02, 4.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.138881 1 C s 72 -15.340236 3 C s
44 10.826456 2 C px 10 -7.269295 1 C s
15 4.583360 1 C px 68 4.593010 3 C s
40 -3.798589 2 C px 46 -3.740112 2 C pz
75 -3.449773 3 C pz 42 3.286572 2 C pz
Vector 78 Occ=0.000000D+00 E= 8.517827D-01
MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.774628 2 C py 154 0.706201 7 H pz
143 0.629747 6 H py 42 0.563250 2 C pz
45 -0.469542 2 C py 83 0.455545 3 C dxy
133 -0.399834 5 H py 70 -0.392574 3 C py
144 -0.347482 6 H pz 46 -0.341412 2 C pz
Vector 79 Occ=0.000000D+00 E= 9.000339D-01
MO Center= 4.0D-01, 6.8D-01, -9.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.372165 1 C s 40 -5.721922 2 C px
72 -5.617450 3 C s 68 5.115739 3 C s
69 3.496249 3 C px 44 3.312426 2 C px
93 -3.081713 4 Cl s 71 2.926868 3 C pz
166 -2.322083 9 H s 70 -2.128195 3 C py
Vector 80 Occ=0.000000D+00 E= 9.097118D-01
MO Center= -4.7D-01, 3.3D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.551413 4 Cl py 133 -0.537533 5 H py
25 0.534731 1 C dxy 83 -0.527669 3 C dxy
41 -0.519526 2 C py 136 0.509378 6 H s
146 -0.509383 7 H s 137 -0.504597 6 H s
147 0.504616 7 H s 108 0.400936 4 Cl pz
Vector 81 Occ=0.000000D+00 E= 9.351028D-01
MO Center= 2.1D-01, 5.9D-01, -8.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.388258 3 C s 10 10.077292 1 C s
43 -8.446030 2 C s 40 7.456877 2 C px
46 4.851298 2 C pz 44 -4.792636 2 C px
68 -4.618306 3 C s 45 -3.527464 2 C py
14 -3.435464 1 C s 11 3.341702 1 C px
Vector 82 Occ=0.000000D+00 E= 9.393092D-01
MO Center= -3.7D-01, 3.6D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.684353 2 C py 70 -1.275042 3 C py
42 1.224627 2 C pz 71 -0.927155 3 C pz
12 -0.784820 1 C py 13 -0.570655 1 C pz
173 0.530756 9 H py 45 -0.492604 2 C py
85 0.463604 3 C dyy 87 -0.463606 3 C dzz
Vector 83 Occ=0.000000D+00 E= 9.555919D-01
MO Center= 1.6D-01, -9.9D-02, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.741950 4 Cl s 10 -8.809498 1 C s
14 -6.133923 1 C s 42 -5.793678 2 C pz
40 -5.329598 2 C px 43 5.188767 2 C s
68 -4.345640 3 C s 41 4.212711 2 C py
92 -3.985998 4 Cl s 69 3.828118 3 C px
Vector 84 Occ=0.000000D+00 E= 1.011303D+00
MO Center= 1.2D-01, 8.9D-01, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.934591 3 C py 163 -0.929969 8 H py
136 -0.822762 6 H s 146 0.822757 7 H s
12 0.781464 1 C py 71 0.679563 3 C pz
164 -0.676203 8 H pz 173 -0.622746 9 H py
13 0.568226 1 C pz 27 -0.549328 1 C dyy
Vector 85 Occ=0.000000D+00 E= 1.022888D+00
MO Center= -2.5D-01, 5.8D-01, -7.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.735387 3 C s 39 -8.363837 2 C s
68 4.866651 3 C s 43 -3.480463 2 C s
42 3.453834 2 C pz 46 3.187328 2 C pz
10 2.736936 1 C s 41 -2.511361 2 C py
109 -2.481479 4 Cl s 69 -2.353085 3 C px
Vector 86 Occ=0.000000D+00 E= 1.092910D+00
MO Center= -8.5D-01, 4.9D-01, -6.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.955980 1 C s 72 -7.643698 3 C s
39 -6.819635 2 C s 14 6.055701 1 C s
44 3.872034 2 C px 43 3.512048 2 C s
40 2.966887 2 C px 126 2.218049 5 H s
35 2.175584 2 C s 6 -2.149451 1 C s
Vector 87 Occ=0.000000D+00 E= 1.107327D+00
MO Center= -8.7D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.195548 1 C py 136 -1.935301 6 H s
146 1.935263 7 H s 13 1.596534 1 C pz
16 -1.194053 1 C py 41 -1.063970 2 C py
83 -1.036191 3 C dxy 138 0.988566 6 H s
148 -0.988551 7 H s 27 -0.877041 1 C dyy
Vector 88 Occ=0.000000D+00 E= 1.116233D+00
MO Center= -9.8D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.711429 3 C s 43 -11.460293 2 C s
46 5.404604 2 C pz 39 5.222035 2 C s
44 -4.116547 2 C px 45 -3.929831 2 C py
68 3.416395 3 C s 42 -3.013463 2 C pz
13 2.984289 1 C pz 64 -2.796987 3 C s
Vector 89 Occ=0.000000D+00 E= 1.162047D+00
MO Center= -8.4D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.255945 1 C py 13 1.640336 1 C pz
25 1.200730 1 C dxy 83 1.123147 3 C dxy
137 -0.933001 6 H s 147 0.932986 7 H s
41 -0.886694 2 C py 26 0.873079 1 C dxz
84 0.816672 3 C dxz 138 0.803780 6 H s
Vector 90 Occ=0.000000D+00 E= 1.178787D+00
MO Center= -6.1D-01, 4.5D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.867660 1 C s 43 -12.362195 2 C s
10 7.404414 1 C s 44 7.213259 2 C px
109 -3.568722 4 Cl s 72 3.145163 3 C s
11 2.703722 1 C px 15 2.705323 1 C px
39 -2.489788 2 C s 35 -2.305520 2 C s
Vector 91 Occ=0.000000D+00 E= 1.220756D+00
MO Center= -7.9D-01, 4.0D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.441383 3 C s 39 -4.716464 2 C s
109 -4.065724 4 Cl s 72 3.901010 3 C s
46 3.607647 2 C pz 64 -3.161960 3 C s
43 -3.082524 2 C s 14 2.675142 1 C s
45 -2.623198 2 C py 82 -2.608093 3 C dxx
Vector 92 Occ=0.000000D+00 E= 1.238271D+00
MO Center= -7.4D-01, 3.9D-01, -5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.552126 1 C py 54 1.320519 2 C dxy
13 1.128550 1 C pz 25 -1.003100 1 C dxy
55 0.960175 2 C dxz 85 0.961264 3 C dyy
87 -0.961270 3 C dzz 136 -0.873346 6 H s
146 0.873365 7 H s 56 0.743620 2 C dyy
Vector 93 Occ=0.000000D+00 E= 1.256457D+00
MO Center= -1.4D+00, 1.6D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.767773 1 C s 43 -6.506459 2 C s
93 -4.712091 4 Cl s 44 2.812068 2 C px
42 2.603119 2 C pz 11 2.430814 1 C px
72 2.400752 3 C s 35 -2.238948 2 C s
39 2.202636 2 C s 73 -1.908701 3 C px
Vector 94 Occ=0.000000D+00 E= 1.272425D+00
MO Center= -4.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.644991 3 C s 69 -4.283787 3 C px
39 -3.692378 2 C s 64 -3.638335 3 C s
10 -3.354471 1 C s 42 3.122673 2 C pz
93 -2.568784 4 Cl s 85 -2.527251 3 C dyy
87 -2.480201 3 C dzz 6 2.319538 1 C s
Vector 95 Occ=0.000000D+00 E= 1.313429D+00
MO Center= -2.0D-01, 4.1D-01, -5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.412862 3 C s 43 -10.931453 2 C s
10 10.327004 1 C s 40 7.369546 2 C px
14 6.230753 1 C s 68 -6.112983 3 C s
46 5.532236 2 C pz 109 -5.474386 4 Cl s
73 -5.058966 3 C px 11 4.210263 1 C px
Vector 96 Occ=0.000000D+00 E= 1.361031D+00
MO Center= -4.9D-01, 3.2D-01, -4.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.734746 3 C dxy 12 1.590433 1 C py
137 -1.346219 6 H s 147 1.346224 7 H s
84 -1.261374 3 C dxz 13 1.156438 1 C pz
54 1.015205 2 C dxy 56 -0.908035 2 C dyy
58 0.908025 2 C dzz 144 0.842553 6 H pz
Vector 97 Occ=0.000000D+00 E= 1.392998D+00
MO Center= -6.2D-01, 3.8D-01, -5.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.898229 2 C s 43 -17.629209 2 C s
72 13.227708 3 C s 68 -6.100899 3 C s
35 -3.809247 2 C s 56 -3.504044 2 C dyy
58 -3.223556 2 C dzz 46 2.728274 2 C pz
24 -2.593780 1 C dxx 11 -2.574590 1 C px
Vector 98 Occ=0.000000D+00 E= 1.424671D+00
MO Center= -7.3D-01, 5.0D-01, -6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.008851 3 C s 43 -7.300563 2 C s
44 -6.098232 2 C px 14 -5.272044 1 C s
39 4.843190 2 C s 109 3.439711 4 Cl s
42 -3.345934 2 C pz 126 -3.089627 5 H s
69 2.945149 3 C px 75 2.863820 3 C pz
Vector 99 Occ=0.000000D+00 E= 1.442224D+00
MO Center= -3.8D-01, 7.7D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.143605 2 C s 39 -12.230409 2 C s
14 -9.527300 1 C s 68 7.857903 3 C s
72 -7.778167 3 C s 44 -3.860347 2 C px
71 3.814138 3 C pz 157 3.414140 8 H s
73 3.374945 3 C px 40 -2.890948 2 C px
Vector 100 Occ=0.000000D+00 E= 1.446310D+00
MO Center= -1.5D+00, 3.3D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.906160 6 H s 146 -2.906153 7 H s
27 2.148413 1 C dyy 29 -2.148689 1 C dzz
12 -2.087974 1 C py 13 -1.518181 1 C pz
138 -1.416463 6 H s 148 1.416492 7 H s
28 -1.392472 1 C dyz 8 -1.234121 1 C py
Vector 101 Occ=0.000000D+00 E= 1.469233D+00
MO Center= -5.1D-01, 6.8D-01, -9.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.057183 1 C s 14 11.194738 1 C s
44 8.155847 2 C px 6 -5.949337 1 C s
68 5.202241 3 C s 27 -4.728303 1 C dyy
24 -4.541168 1 C dxx 43 -4.528984 2 C s
29 -4.496077 1 C dzz 72 -4.402985 3 C s
Vector 102 Occ=0.000000D+00 E= 1.483897D+00
MO Center= -9.1D-02, 8.2D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.183957 3 C s 14 7.007746 1 C s
44 6.171096 2 C px 43 -4.289471 2 C s
109 -3.780323 4 Cl s 73 -3.507438 3 C px
158 -3.459240 8 H s 87 2.994450 3 C dzz
126 -2.875014 5 H s 72 2.716975 3 C s
Vector 103 Occ=0.000000D+00 E= 1.507525D+00
MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.584535 1 C dxy 26 2.606407 1 C dxz
136 2.435834 6 H s 146 -2.435859 7 H s
54 2.104785 2 C dxy 153 -1.693882 7 H py
144 -1.669454 6 H pz 12 -1.612604 1 C py
55 1.530460 2 C dxz 137 1.508658 6 H s
Vector 104 Occ=0.000000D+00 E= 1.513490D+00
MO Center= 1.7D-01, 9.9D-01, -1.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.807812 3 C s 39 -9.412250 2 C s
14 6.234051 1 C s 72 -5.486345 3 C s
44 4.071837 2 C px 10 3.281411 1 C s
157 -2.546584 8 H s 86 -2.216015 3 C dyz
156 -2.127789 8 H s 75 -2.112917 3 C pz
Vector 105 Occ=0.000000D+00 E= 1.567738D+00
MO Center= -3.6D-01, 5.8D-01, -8.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.291836 3 C s 10 6.543389 1 C s
44 -6.062015 2 C px 14 -4.620702 1 C s
166 -3.741175 9 H s 43 -3.302808 2 C s
69 2.731340 3 C px 167 -2.724623 9 H s
156 2.621870 8 H s 82 2.428910 3 C dxx
Vector 106 Occ=0.000000D+00 E= 1.605303D+00
MO Center= -1.5D+00, 2.9D-01, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.325977 1 C s 6 5.200357 1 C s
43 -4.881143 2 C s 136 -3.481448 6 H s
146 -3.481472 7 H s 27 3.136747 1 C dyy
137 -3.086444 6 H s 147 -3.086458 7 H s
29 3.060302 1 C dzz 39 2.859993 2 C s
Vector 107 Occ=0.000000D+00 E= 1.694293D+00
MO Center= -6.1D-01, 8.5D-02, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.989322 1 C s 10 -6.588714 1 C s
43 -4.835574 2 C s 44 4.798499 2 C px
6 3.991269 1 C s 39 3.875491 2 C s
126 -3.824860 5 H s 93 3.329343 4 Cl s
55 3.129232 2 C dxz 26 3.061102 1 C dxz
Vector 108 Occ=0.000000D+00 E= 1.814564D+00
MO Center= 7.1D-01, -4.4D-01, 6.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.523892 4 Cl s 14 12.338402 1 C s
109 -12.128994 4 Cl s 43 -6.610034 2 C s
44 6.478630 2 C px 46 5.393166 2 C pz
72 5.244565 3 C s 119 -4.787231 4 Cl dxx
124 -4.648759 4 Cl dzz 122 -4.577981 4 Cl dyy
Vector 109 Occ=0.000000D+00 E= 1.845484D+00
MO Center= -2.4D-01, 2.6D-01, -3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.272489 3 C dxx 166 -5.163193 9 H s
93 4.919305 4 Cl s 55 -4.364630 2 C dxz
10 -4.051004 1 C s 54 3.173621 2 C dxy
57 2.872089 2 C dyz 26 -2.297200 1 C dxz
58 -2.142999 2 C dzz 86 2.013411 3 C dyz
Vector 110 Occ=0.000000D+00 E= 1.978511D+00
MO Center= 2.4D-01, 2.3D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.652475 4 Cl s 64 6.410411 3 C s
156 -6.135877 8 H s 43 -5.449141 2 C s
53 -5.465157 2 C dxx 6 4.910411 1 C s
109 4.933523 4 Cl s 82 4.725384 3 C dxx
87 4.054236 3 C dzz 166 -3.888421 9 H s
Vector 111 Occ=0.000000D+00 E= 2.311987D+00
MO Center= 5.7D-01, -6.5D-01, 9.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.704420 4 Cl py 101 1.561593 4 Cl py
105 -1.239323 4 Cl pz 102 1.135470 4 Cl pz
107 1.012922 4 Cl py 108 0.736519 4 Cl pz
95 -0.610633 4 Cl py 111 -0.525180 4 Cl py
136 0.517236 6 H s 146 -0.517236 7 H s
Vector 112 Occ=0.000000D+00 E= 2.402609D+00
MO Center= 6.8D-01, -6.3D-01, 8.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.381999 4 Cl dxy 115 1.004883 4 Cl dxz
120 -0.893931 4 Cl dxy 121 -0.649999 4 Cl dxz
116 0.379384 4 Cl dyy 118 -0.379386 4 Cl dzz
25 0.307092 1 C dxy 54 0.267043 2 C dxy
122 -0.254261 4 Cl dyy 124 0.254260 4 Cl dzz
Vector 113 Occ=0.000000D+00 E= 2.412287D+00
MO Center= 6.4D-01, -6.5D-01, 8.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.209992 3 C s 14 -7.690353 1 C s
44 -5.597335 2 C px 43 -4.396204 2 C s
46 3.561335 2 C pz 45 -2.589527 2 C py
75 2.282169 3 C pz 15 -2.194410 1 C px
103 -2.067705 4 Cl px 100 1.733166 4 Cl px
Vector 114 Occ=0.000000D+00 E= 2.444579D+00
MO Center= 6.3D-01, -6.0D-01, 8.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.191831 2 C s 72 -4.123531 3 C s
10 -3.138585 1 C s 39 2.989640 2 C s
14 -2.385937 1 C s 68 -1.682195 3 C s
46 -1.451276 2 C pz 6 1.307449 1 C s
109 1.161179 4 Cl s 45 1.055256 2 C py
Vector 115 Occ=0.000000D+00 E= 2.508444D+00
MO Center= 5.5D-02, -2.7D-01, 3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.818152 4 Cl s 72 -3.508875 3 C s
14 -3.273086 1 C s 68 -2.315929 3 C s
46 -2.285880 2 C pz 43 2.172622 2 C s
10 2.115217 1 C s 40 2.089178 2 C px
126 1.896708 5 H s 45 1.662117 2 C py
Vector 116 Occ=0.000000D+00 E= 2.529923D+00
MO Center= 6.1D-01, -6.3D-01, 8.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.822580 4 Cl dyy 118 -0.822580 4 Cl dzz
122 -0.711623 4 Cl dyy 124 0.711625 4 Cl dzz
114 -0.666261 4 Cl dxy 120 0.575626 4 Cl dxy
136 0.537920 6 H s 146 -0.537918 7 H s
117 -0.533162 4 Cl dyz 115 -0.484451 4 Cl dxz
Vector 117 Occ=0.000000D+00 E= 2.588400D+00
MO Center= 3.4D-01, -5.6D-01, 7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.091800 2 C s 14 2.776833 1 C s
93 -2.759476 4 Cl s 44 2.741226 2 C px
68 -2.464073 3 C s 72 -2.035167 3 C s
82 1.908736 3 C dxx 166 -1.776114 9 H s
119 1.484942 4 Cl dxx 58 -1.366045 2 C dzz
Vector 118 Occ=0.000000D+00 E= 2.601962D+00
MO Center= -1.2D+00, 2.2D-01, -3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.167891 6 H s 146 -2.167900 7 H s
12 -1.225761 1 C py 138 -0.925062 6 H s
148 0.925061 7 H s 135 -0.914189 6 H s
145 0.914188 7 H s 16 0.899867 1 C py
13 -0.891280 1 C pz 153 -0.696631 7 H py
Vector 119 Occ=0.000000D+00 E= 2.746392D+00
MO Center= -1.6D-01, -1.5D-01, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.126073 4 Cl s 126 -3.097554 5 H s
14 -2.983028 1 C s 43 2.940892 2 C s
39 -1.879191 2 C s 6 1.648292 1 C s
121 1.495184 4 Cl dxz 92 -1.266579 4 Cl s
57 1.225352 2 C dyz 42 -1.197231 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.804328D+00
MO Center= -3.5D-01, 2.9D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.780247 6 H s 146 -1.780235 7 H s
12 -1.051785 1 C py 37 -1.008499 2 C py
33 0.795534 2 C py 41 0.793660 2 C py
25 0.783194 1 C dxy 13 -0.764778 1 C pz
38 -0.733303 2 C pz 45 -0.657539 2 C py
Vector 121 Occ=0.000000D+00 E= 2.838593D+00
MO Center= -2.4D-01, 7.9D-01, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.129964 3 C s 14 -4.772493 1 C s
156 4.528894 8 H s 43 -3.653111 2 C s
82 -2.976193 3 C dxx 44 -2.956485 2 C px
64 -2.858515 3 C s 10 2.724645 1 C s
46 2.577087 2 C pz 166 2.527548 9 H s
Vector 122 Occ=0.000000D+00 E= 2.866654D+00
MO Center= 4.4D-03, 5.0D-01, -6.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.359109 3 C s 14 6.310249 1 C s
44 3.960139 2 C px 166 -2.881807 9 H s
156 -2.630771 8 H s 109 -2.484338 4 Cl s
68 2.394725 3 C s 43 2.206925 2 C s
136 2.053907 6 H s 146 2.053911 7 H s
Vector 123 Occ=0.000000D+00 E= 2.909367D+00
MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.089453 3 C py 37 -0.905765 2 C py
62 -0.790107 3 C py 67 0.792165 3 C pz
38 -0.658602 2 C pz 33 0.586590 2 C py
63 -0.574505 3 C pz 83 -0.471741 3 C dxy
34 0.426523 2 C pz 85 -0.366653 3 C dyy
Vector 124 Occ=0.000000D+00 E= 2.956226D+00
MO Center= 2.6D-01, 6.6D-01, -9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.710609 9 H s 40 3.613991 2 C px
69 -3.488060 3 C px 93 -3.324779 4 Cl s
10 2.994153 1 C s 156 -2.493117 8 H s
42 1.724464 2 C pz 14 -1.664672 1 C s
39 -1.665323 2 C s 43 1.538051 2 C s
Vector 125 Occ=0.000000D+00 E= 3.019886D+00
MO Center= -7.9D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.324866 1 C s 43 -3.832366 2 C s
136 3.652686 6 H s 146 3.652681 7 H s
6 -3.476186 1 C s 126 3.412110 5 H s
166 3.323305 9 H s 64 -3.171182 3 C s
156 2.313779 8 H s 93 2.256059 4 Cl s
Vector 126 Occ=0.000000D+00 E= 3.138049D+00
MO Center= -2.7D-01, 4.4D-01, -6.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.581813 1 C s 40 2.508285 2 C px
93 -2.279824 4 Cl s 14 1.792297 1 C s
68 -1.716920 3 C s 72 -1.502825 3 C s
71 -1.436024 3 C pz 136 -1.362005 6 H s
146 -1.361920 7 H s 11 1.297924 1 C px
Vector 127 Occ=0.000000D+00 E= 3.146977D+00
MO Center= -5.4D-01, 5.1D-01, -7.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.851268 6 H s 146 -1.851349 7 H s
12 -1.205413 1 C py 25 0.939831 1 C dxy
13 -0.876472 1 C pz 77 0.798639 3 C dxy
8 -0.716899 1 C py 26 0.683374 1 C dxz
78 0.580683 3 C dxz 19 -0.529558 1 C dxy
Vector 128 Occ=0.000000D+00 E= 3.172022D+00
MO Center= -7.2D-01, 3.7D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.309698 2 C s 72 -3.584053 3 C s
64 2.483670 3 C s 39 -2.446176 2 C s
14 -2.112293 1 C s 68 -1.888565 3 C s
87 1.619079 3 C dzz 46 -1.594981 2 C pz
85 1.450244 3 C dyy 136 -1.429367 6 H s
Vector 129 Occ=0.000000D+00 E= 3.175132D+00
MO Center= -3.1D-01, 4.7D-01, -6.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.828879 6 H s 146 -0.829122 7 H s
48 -0.593108 2 C dxy 79 0.564137 3 C dyy
81 -0.564146 3 C dzz 37 0.494142 2 C py
49 -0.431306 2 C dxz 80 -0.365715 3 C dyz
38 0.359344 2 C pz 135 -0.351136 6 H s
Vector 130 Occ=0.000000D+00 E= 3.227612D+00
MO Center= -5.6D-01, 4.7D-01, -6.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.959550 1 C dxy 77 -0.896345 3 C dxy
19 -0.767579 1 C dxy 136 0.718919 6 H s
146 -0.718914 7 H s 26 0.697705 1 C dxz
78 -0.651747 3 C dxz 20 -0.558122 1 C dxz
83 0.487700 3 C dxy 27 0.435353 1 C dyy
Vector 131 Occ=0.000000D+00 E= 3.257796D+00
MO Center= -3.3D-01, 5.7D-01, -7.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.959898 2 C s 68 -3.726020 3 C s
14 -3.302044 1 C s 72 -2.683307 3 C s
126 -2.426658 5 H s 82 2.067795 3 C dxx
64 1.836367 3 C s 6 1.374623 1 C s
57 1.379404 2 C dyz 28 -1.303516 1 C dyz
Vector 132 Occ=0.000000D+00 E= 3.272736D+00
MO Center= -5.2D-01, 5.6D-01, -7.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.934566 1 C s 68 2.968240 3 C s
43 -2.774847 2 C s 10 2.589964 1 C s
93 -2.151696 4 Cl s 44 2.096454 2 C px
42 1.985298 2 C pz 40 1.887705 2 C px
69 -1.812435 3 C px 39 -1.782400 2 C s
Vector 133 Occ=0.000000D+00 E= 3.404332D+00
MO Center= -4.4D-02, 5.3D-01, -7.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.056228 1 C s 72 6.520455 3 C s
43 -5.793150 2 C s 40 5.261720 2 C px
14 3.045784 1 C s 109 -2.931325 4 Cl s
46 2.900086 2 C pz 11 2.818691 1 C px
68 -2.370484 3 C s 45 -2.108721 2 C py
Vector 134 Occ=0.000000D+00 E= 3.466604D+00
MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.066965 1 C dxy 8 0.971940 1 C py
26 -0.775821 1 C dxz 9 0.706727 1 C pz
48 -0.664886 2 C dxy 19 0.615642 1 C dxy
144 0.579090 6 H pz 153 0.572677 7 H py
136 -0.549558 6 H s 146 0.549550 7 H s
Vector 135 Occ=0.000000D+00 E= 3.499646D+00
MO Center= -6.8D-01, 3.3D-01, -4.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.360334 3 C s 68 -3.868199 3 C s
10 3.611617 1 C s 6 -2.880494 1 C s
43 -2.784327 2 C s 44 -2.555934 2 C px
11 2.467249 1 C px 136 2.287653 6 H s
146 2.287652 7 H s 27 -2.112743 1 C dyy
Vector 136 Occ=0.000000D+00 E= 3.504479D+00
MO Center= -4.9D-01, 6.3D-01, -8.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.957764 1 C s 43 -2.948857 2 C s
14 2.875355 1 C s 166 2.736785 9 H s
40 2.681209 2 C px 72 2.505288 3 C s
64 -2.068865 3 C s 11 1.948137 1 C px
73 -1.938376 3 C px 46 1.808076 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.561594D+00
MO Center= -7.1D-01, 3.3D-01, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.610710 2 C dxy 12 1.492937 1 C py
25 1.194947 1 C dxy 55 1.171182 2 C dxz
13 1.085541 1 C pz 136 -1.086687 6 H s
146 1.086692 7 H s 48 -0.921900 2 C dxy
26 0.868877 1 C dxz 19 -0.747707 1 C dxy
Vector 138 Occ=0.000000D+00 E= 3.572196D+00
MO Center= -8.6D-01, 3.6D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.307416 1 C s 72 -3.288855 3 C s
156 -3.164096 8 H s 126 3.122617 5 H s
64 2.837928 3 C s 44 2.509053 2 C px
9 2.037977 1 C pz 43 1.908654 2 C s
109 -1.854410 4 Cl s 10 1.827194 1 C s
Vector 139 Occ=0.000000D+00 E= 3.612197D+00
MO Center= -9.5D-02, 6.5D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.889936 2 C s 68 -4.576064 3 C s
43 -4.222867 2 C s 72 3.201783 3 C s
42 -3.034318 2 C pz 6 -2.551133 1 C s
53 2.558824 2 C dxx 10 -2.288346 1 C s
69 2.227783 3 C px 41 2.206325 2 C py
Vector 140 Occ=0.000000D+00 E= 3.619109D+00
MO Center= -1.4D+00, 2.2D-01, -3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.192474 6 H s 146 -3.192678 7 H s
8 -2.604684 1 C py 9 -1.893890 1 C pz
12 -1.892960 1 C py 13 -1.376431 1 C pz
153 -1.363188 7 H py 144 -1.314020 6 H pz
27 1.306680 1 C dyy 29 -1.306547 1 C dzz
Vector 141 Occ=0.000000D+00 E= 3.670291D+00
MO Center= -4.4D-01, 5.1D-01, -7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -4.801375 8 H s 64 4.570679 3 C s
43 3.218123 2 C s 72 -3.208186 3 C s
166 -2.952092 9 H s 82 2.708461 3 C dxx
87 2.584772 3 C dzz 86 -2.374013 3 C dyz
126 -2.206935 5 H s 53 -2.142957 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.686608D+00
MO Center= 2.7D-02, 5.3D-01, -7.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.978397 2 C dxy 48 -0.757541 2 C dxy
56 0.738166 2 C dyy 58 -0.738175 2 C dzz
55 0.711424 2 C dxz 70 -0.669838 3 C py
50 -0.629604 2 C dyy 52 0.629605 2 C dzz
49 -0.550827 2 C dxz 25 0.532368 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.785538D+00
MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.227010 2 C s 14 3.034427 1 C s
84 -2.643065 3 C dxz 156 2.622158 8 H s
72 2.067170 3 C s 83 1.921834 3 C dxy
67 1.704414 3 C pz 6 -1.514997 1 C s
55 1.506986 2 C dxz 10 1.480310 1 C s
Vector 144 Occ=0.000000D+00 E= 3.810790D+00
MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.719890 7 H pz 140 0.665433 6 H py
130 -0.588519 5 H py 154 -0.530352 7 H pz
143 -0.493893 6 H py 133 0.450460 5 H py
131 -0.427928 5 H pz 134 0.327543 5 H pz
141 -0.281782 6 H pz 144 0.196289 6 H pz
Vector 145 Occ=0.000000D+00 E= 3.818089D+00
MO Center= -4.9D-01, 5.1D-01, -7.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.892796 1 C s 44 4.950572 2 C px
72 -3.333196 3 C s 28 -2.202972 1 C dyz
68 2.162187 3 C s 6 -2.022563 1 C s
40 -1.981837 2 C px 75 -1.870003 3 C pz
158 -1.801955 8 H s 156 1.747606 8 H s
Vector 146 Occ=0.000000D+00 E= 3.887460D+00
MO Center= -3.9D-02, 7.2D-01, -9.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.051718 2 C s 166 -3.802059 9 H s
72 -3.746667 3 C s 82 3.193398 3 C dxx
65 2.270213 3 C px 39 -1.911287 2 C s
55 -1.703407 2 C dxz 14 -1.527477 1 C s
40 1.517907 2 C px 64 1.451739 3 C s
Vector 147 Occ=0.000000D+00 E= 3.953768D+00
MO Center= -1.3D+00, 3.9D-01, -5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.684173 1 C dxy 139 0.627696 6 H px
149 -0.627695 7 H px 8 -0.552192 1 C py
160 0.525211 8 H py 26 0.497481 1 C dxz
19 -0.473317 1 C dxy 136 0.453850 6 H s
146 -0.453856 7 H s 142 -0.434634 6 H px
Vector 148 Occ=0.000000D+00 E= 3.976298D+00
MO Center= 7.3D-01, 8.7D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.772009 9 H py 173 -0.616435 9 H py
171 0.561349 9 H pz 160 0.466772 8 H py
174 -0.448226 9 H pz 77 -0.401768 3 C dxy
83 0.392556 3 C dxy 163 -0.385798 8 H py
70 0.371113 3 C py 161 0.339400 8 H pz
Vector 149 Occ=0.000000D+00 E= 4.010016D+00
MO Center= 2.4D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.707715 3 C dxy 83 -0.696858 3 C dxy
160 0.602395 8 H py 163 -0.547542 8 H py
78 0.514594 3 C dxz 170 -0.514623 9 H py
84 -0.506702 3 C dxz 173 0.479078 9 H py
161 0.438010 8 H pz 164 -0.398125 8 H pz
Vector 150 Occ=0.000000D+00 E= 4.013578D+00
MO Center= -2.2D-01, 6.9D-01, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.555202 3 C s 14 -2.412876 1 C s
46 1.800923 2 C pz 39 1.657350 2 C s
44 -1.334397 2 C px 45 -1.309497 2 C py
43 -1.213865 2 C s 109 -1.161559 4 Cl s
53 -0.961618 2 C dxx 73 -0.891724 3 C px
Vector 151 Occ=0.000000D+00 E= 4.047467D+00
MO Center= -1.2D+00, 3.6D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.711880 1 C s 39 -3.306354 2 C s
68 2.454199 3 C s 156 -1.462341 8 H s
40 -1.414329 2 C px 126 -1.419048 5 H s
11 -1.377056 1 C px 72 -1.373663 3 C s
7 -1.270468 1 C px 137 -1.148802 6 H s
Vector 152 Occ=0.000000D+00 E= 4.115591D+00
MO Center= -1.9D+00, 4.3D-01, -6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.767018 1 C py 130 0.770004 5 H py
133 -0.762998 5 H py 13 0.557718 1 C pz
131 0.559890 5 H pz 134 -0.554798 5 H pz
8 -0.513473 1 C py 27 0.498729 1 C dyy
29 -0.498727 1 C dzz 19 0.492112 1 C dxy
Vector 153 Occ=0.000000D+00 E= 4.146374D+00
MO Center= -1.7D+00, 7.8D-02, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.618246 3 C s 39 -1.446178 2 C s
14 1.241937 1 C s 28 1.206071 1 C dyz
55 1.202287 2 C dxz 82 -1.162575 3 C dxx
71 0.965224 3 C pz 166 0.920381 9 H s
42 0.874230 2 C pz 54 -0.874210 2 C dxy
Vector 154 Occ=0.000000D+00 E= 4.158734D+00
MO Center= -5.7D-02, 7.1D-01, -9.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.097591 2 C s 68 -3.226552 3 C s
55 1.968480 2 C dxz 54 -1.431325 2 C dxy
166 1.434700 9 H s 14 1.421199 1 C s
82 -1.312452 3 C dxx 69 1.247319 3 C px
72 -1.108037 3 C s 42 -1.081511 2 C pz
Vector 155 Occ=0.000000D+00 E= 4.181900D+00
MO Center= -7.1D-01, 6.5D-01, -8.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.259338 3 C s 82 -2.691075 3 C dxx
64 -2.672235 3 C s 39 -2.498258 2 C s
166 2.151764 9 H s 57 -2.077070 2 C dyz
14 -1.619351 1 C s 43 1.568859 2 C s
58 1.476839 2 C dzz 126 1.362145 5 H s
Vector 156 Occ=0.000000D+00 E= 4.256824D+00
MO Center= -1.3D+00, 2.5D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.392379 2 C s 10 3.185789 1 C s
93 -2.552738 4 Cl s 68 1.997798 3 C s
166 -1.935466 9 H s 82 1.640756 3 C dxx
11 1.577350 1 C px 42 1.419106 2 C pz
57 1.382427 2 C dyz 72 1.363364 3 C s
Vector 157 Occ=0.000000D+00 E= 4.478708D+00
MO Center= -2.8D-01, 5.6D-01, -7.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.747275 2 C s 72 4.425338 3 C s
14 4.347082 1 C s 68 -3.461292 3 C s
39 3.210891 2 C s 109 -3.174308 4 Cl s
46 2.373976 2 C pz 93 2.211656 4 Cl s
156 2.040677 8 H s 10 1.764195 1 C s
Vector 158 Occ=0.000000D+00 E= 4.593906D+00
MO Center= 6.0D-01, -3.7D-01, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.150366 4 Cl s 92 6.349671 4 Cl s
14 6.126077 1 C s 109 -5.724523 4 Cl s
119 -4.005347 4 Cl dxx 122 -3.899820 4 Cl dyy
124 -3.878131 4 Cl dzz 91 -3.445507 4 Cl s
44 3.033060 2 C px 116 -2.964566 4 Cl dyy
Vector 159 Occ=0.000000D+00 E= 4.763555D+00
MO Center= -5.8D-01, 4.0D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.363269 4 Cl s 109 -2.735011 4 Cl s
14 -2.691721 1 C s 6 -2.474226 1 C s
53 2.471662 2 C dxx 43 2.302180 2 C s
64 -2.300353 3 C s 166 2.291662 9 H s
82 -2.251202 3 C dxx 156 2.259890 8 H s
Vector 160 Occ=0.000000D+00 E= 5.070405D+00
MO Center= 5.1D-01, 8.8D-01, -1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.961325 1 C s 44 3.172649 2 C px
72 -2.257686 3 C s 109 -2.202681 4 Cl s
73 -1.613278 3 C px 65 1.410361 3 C px
167 1.350595 9 H s 93 1.294808 4 Cl s
75 -1.168407 3 C pz 157 -1.073618 8 H s
Vector 161 Occ=0.000000D+00 E= 5.072494D+00
MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167478 1 C py 136 -0.876782 6 H s
146 0.876789 7 H s 150 0.860278 7 H py
9 0.848883 1 C pz 141 0.798630 6 H pz
19 -0.739916 1 C dxy 21 -0.600659 1 C dyy
23 0.600656 1 C dzz 20 -0.538001 1 C dxz
Vector 162 Occ=0.000000D+00 E= 5.098200D+00
MO Center= -1.6D-02, 7.5D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.681798 2 C s 14 -3.117499 1 C s
44 -2.138869 2 C px 36 1.970368 2 C px
67 -1.971757 3 C pz 39 -1.903004 2 C s
35 1.740473 2 C s 72 -1.508226 3 C s
38 -1.498416 2 C pz 66 1.433710 3 C py
Vector 163 Occ=0.000000D+00 E= 5.207601D+00
MO Center= -1.4D+00, 4.9D-01, -6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.734383 2 C s 14 -1.884656 1 C s
55 -1.792421 2 C dxz 57 1.470394 2 C dyz
82 1.461511 3 C dxx 126 -1.387206 5 H s
44 -1.372097 2 C px 9 -1.329766 1 C pz
39 -1.319233 2 C s 54 1.303311 2 C dxy
Vector 164 Occ=0.000000D+00 E= 8.660572D+00
MO Center= 1.8D-01, 5.5D-01, -7.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.757819 2 C s 39 -5.122969 2 C s
64 -5.079996 3 C s 35 -4.785599 2 C s
72 -3.366687 3 C s 14 -3.206106 1 C s
68 -3.042817 3 C s 47 2.379560 2 C dxx
50 2.367938 2 C dyy 52 2.358414 2 C dzz
Vector 165 Occ=0.000000D+00 E= 8.849903D+00
MO Center= -1.5D+00, 2.4D-01, -3.3D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.490281 1 C s 6 6.503307 1 C s
14 3.692732 1 C s 21 -3.135568 1 C dyy
23 -3.131933 1 C dzz 18 -3.096401 1 C dxx
43 -2.955612 2 C s 29 -2.501503 1 C dzz
27 -2.462891 1 C dyy 24 -2.417664 1 C dxx
Vector 166 Occ=0.000000D+00 E= 8.966947D+00
MO Center= 1.7D-01, 6.0D-01, -8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.402201 2 C s 68 -6.183818 3 C s
64 -4.502881 3 C s 35 4.095042 2 C s
43 -3.307401 2 C s 72 3.084098 3 C s
10 -2.530810 1 C s 79 2.315564 3 C dyy
81 2.315653 3 C dzz 76 2.297768 3 C dxx
Vector 167 Occ=0.000000D+00 E= 1.440408D+01
MO Center= 6.7D-01, -6.7D-01, 9.2D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.240315 4 Cl s 92 4.881365 4 Cl s
90 -3.143772 4 Cl s 109 -2.999873 4 Cl s
113 -2.627661 4 Cl dxx 116 -2.630644 4 Cl dyy
118 -2.631086 4 Cl dzz 14 2.258467 1 C s
119 -2.079400 4 Cl dxx 122 -2.066280 4 Cl dyy
Vector 168 Occ=0.000000D+00 E= 2.596494D+01
MO Center= 6.7D-01, -6.7D-01, 9.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.788813 4 Cl py 95 2.764050 4 Cl py
99 2.027812 4 Cl pz 96 2.009806 4 Cl pz
101 -1.971674 4 Cl py 102 -1.433651 4 Cl pz
104 1.046760 4 Cl py 105 0.761124 4 Cl pz
107 -0.508810 4 Cl py 108 -0.369968 4 Cl pz
Vector 169 Occ=0.000000D+00 E= 2.624821D+01
MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.942508 3 C s 97 -3.096950 4 Cl px
94 -3.077475 4 Cl px 14 -2.844178 1 C s
43 -2.616205 2 C s 44 -2.346640 2 C px
100 2.238547 4 Cl px 46 1.787352 2 C pz
45 -1.299624 2 C py 103 -1.286275 4 Cl px
Vector 170 Occ=0.000000D+00 E= 2.742124D+01
MO Center= 6.5D-01, -6.4D-01, 8.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.589567 4 Cl pz 99 2.577566 4 Cl pz
10 2.245767 1 C s 102 -2.056966 4 Cl pz
95 -1.882936 4 Cl py 98 -1.874210 4 Cl py
43 -1.850891 2 C s 105 1.650451 4 Cl pz
94 1.625754 4 Cl px 97 1.618410 4 Cl px
Vector 171 Occ=0.000000D+00 E= 3.477065D+01
MO Center= 1.9D-01, 6.2D-01, -8.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.331436 2 C s 64 -5.349924 3 C s
39 -4.814580 2 C s 68 -4.780681 3 C s
14 -4.033157 1 C s 60 3.335445 3 C s
35 -3.212812 2 C s 72 -2.770577 3 C s
31 2.725573 2 C s 6 -2.096344 1 C s
Vector 172 Occ=0.000000D+00 E= 3.550027D+01
MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.889277 1 C s 6 5.711493 1 C s
2 -4.397224 1 C s 14 3.064090 1 C s
29 -2.735531 1 C dzz 21 -2.694082 1 C dyy
23 -2.686132 1 C dzz 24 -2.663888 1 C dxx
18 -2.648892 1 C dxx 27 -2.647656 1 C dyy
Vector 173 Occ=0.000000D+00 E= 3.580083D+01
MO Center= 1.4D-01, 5.2D-01, -7.1D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.588616 2 C s 68 -6.813378 3 C s
43 -5.567729 2 C s 72 4.468000 3 C s
35 4.341704 2 C s 31 -3.597116 2 C s
64 -3.139228 3 C s 60 2.838148 3 C s
53 -2.505519 2 C dxx 82 2.478581 3 C dxx
Vector 174 Occ=0.000000D+00 E= 2.213869D+02
MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.979031 4 Cl s 90 -1.765931 4 Cl s
88 -1.555283 4 Cl s 93 1.180647 4 Cl s
92 1.092490 4 Cl s 91 0.777279 4 Cl s
109 -0.692527 4 Cl s 113 -0.622387 4 Cl dxx
116 -0.622910 4 Cl dyy 118 -0.622991 4 Cl dzz
center of mass
--------------
x = 0.12135852 y = -0.08907010 z = 0.12249651
moments of inertia (a.u.)
------------------
318.671534910060 46.136834074339 -63.451047755595
46.136834074339 444.573177036169 146.286788427594
-63.451047755595 146.286788427594 349.756115259686
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.456781 -0.228390 -0.228390 0.000000
1 0 1 0 0.314947 0.157474 0.157474 -0.000000
1 0 0 1 -0.433141 -0.216571 -0.216571 -0.000000
2 2 0 0 -22.023157 -83.595937 -83.595937 145.168716
2 1 1 0 0.122808 11.037062 11.037062 -21.951316
2 1 0 1 -0.168899 -15.179039 -15.179039 30.189179
2 0 2 0 -24.126621 -43.950932 -43.950932 63.775243
2 0 1 1 -0.997958 39.562803 39.562803 -80.123564
2 0 0 2 -23.479788 -69.593910 -69.593910 115.708033
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.079561 0.397012 -0.546002 -0.004222 0.000025 -0.000035
2 C -0.264539 0.499399 -0.686813 -0.000391 0.003049 -0.004193
3 C 1.115005 1.726366 -2.374242 0.001237 0.001484 -0.002041
4 Cl 1.261177 -1.254977 1.725948 0.003973 -0.004502 0.006192
5 H -3.906228 1.505243 -2.070130 -0.000122 -0.000425 0.000585
6 H -3.749229 1.139814 1.256224 -0.000181 -0.000210 -0.000611
7 H -3.749227 -1.546432 -0.697010 -0.000180 0.000646 0.000011
8 H 0.186342 2.796597 -3.846110 0.000975 -0.000380 0.000523
9 H 3.152906 1.702735 -2.341744 -0.001089 0.000313 -0.000430
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.17 |
----------------------------------------
| WALL | 0.01 | 0.17 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -577.26181697 0.0D+00 0.00862 0.00189 0.00000 0.00000 6.0
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 1.49249 0.00469
2 Stretch 1 5 1.08894 -0.00061
3 Stretch 1 6 1.09070 -0.00055
4 Stretch 1 7 1.09070 -0.00055
5 Stretch 2 3 1.32358 0.00263
6 Stretch 2 4 1.77310 0.00862
7 Stretch 3 8 1.08116 -0.00102
8 Stretch 3 9 1.07862 -0.00110
9 Bend 1 2 3 127.01264 -0.00033
10 Bend 1 2 4 113.54808 0.00021
11 Bend 2 1 5 110.14696 0.00020
12 Bend 2 1 6 110.78465 0.00020
13 Bend 2 1 7 110.78460 0.00020
14 Bend 2 3 8 119.49115 0.00023
15 Bend 2 3 9 122.34404 0.00016
16 Bend 3 2 4 119.43928 0.00012
17 Bend 5 1 6 108.84548 -0.00022
18 Bend 5 1 7 108.84555 -0.00022
19 Bend 6 1 7 107.35615 -0.00018
20 Bend 8 3 9 118.16482 -0.00039
21 Torsion 1 2 3 8 0.00010 0.00000
22 Torsion 1 2 3 9 -180.00000 0.00000
23 Torsion 3 2 1 5 -0.00011 0.00000
24 Torsion 3 2 1 6 -120.48238 0.00001
25 Torsion 3 2 1 7 120.48222 -0.00001
26 Torsion 4 2 1 5 180.00000 0.00000
27 Torsion 4 2 1 6 59.51770 0.00001
28 Torsion 4 2 1 7 -59.51771 -0.00001
29 Torsion 4 2 3 8 -180.00000 -0.00000
30 Torsion 4 2 3 9 -0.00000 -0.00000
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=pbe0 formula=C3Cl1H5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Time after variat. SCF: 6.5
Time prior to 1st pass: 6.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619459736 -7.26D+02 2.96D-04 3.86D-04 6.7
d= 0,ls=0.0,diis 2 -577.2619832358 -3.73D-05 1.98D-04 1.42D-04 7.0
d= 0,ls=0.0,diis 3 -577.2619883317 -5.10D-06 7.41D-05 9.80D-05 7.2
d= 0,ls=0.0,diis 4 -577.2620001795 -1.18D-05 1.00D-05 1.91D-06 7.4
d= 0,ls=0.0,diis 5 -577.2620004364 -2.57D-07 3.18D-06 9.84D-08 7.6
Total DFT energy = -577.262000436372
One electron energy = -1088.188484436798
Coulomb energy = 407.787878656452
Exchange-Corr. energy = -46.065186833210
Nuclear repulsion energy = 149.203792177185
Numeric. integr. density = 39.999996432953
Total iterative time = 1.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017279D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.653837 4 Cl s 88 0.411801 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.029882D+01
MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565138 2 C s 31 0.455233 2 C s
39 0.057624 2 C s 43 -0.051159 2 C s
72 0.028414 3 C s
Vector 3 Occ=2.000000D+00 E=-1.023590D+01
MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565108 1 C s 2 0.455035 1 C s
10 0.052086 1 C s 6 0.029568 1 C s
Vector 4 Occ=2.000000D+00 E=-1.022834D+01
MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564999 3 C s 60 0.455118 3 C s
68 0.049264 3 C s 64 0.031131 3 C s
Vector 5 Occ=2.000000D+00 E=-9.537347D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.609817 4 Cl s 90 0.503293 4 Cl s
89 -0.328082 4 Cl s 88 -0.121796 4 Cl s
Vector 6 Occ=2.000000D+00 E=-7.273845D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.886156 4 Cl pz 95 -0.644344 4 Cl py
94 0.560956 4 Cl px 99 0.237938 4 Cl pz
98 -0.173010 4 Cl py 97 0.150619 4 Cl px
102 0.039048 4 Cl pz 101 -0.028393 4 Cl py
Vector 7 Occ=2.000000D+00 E=-7.264887D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.996032 4 Cl py 96 0.724238 4 Cl pz
98 0.267370 4 Cl py 99 0.194411 4 Cl pz
101 0.042987 4 Cl py 102 0.031257 4 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.264394D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.096203 4 Cl px 96 -0.453932 4 Cl pz
95 0.330065 4 Cl py 97 0.294255 4 Cl px
99 -0.121851 4 Cl pz 98 0.088601 4 Cl py
100 0.047261 4 Cl px
Vector 9 Occ=2.000000D+00 E=-9.037902D-01
MO Center= 2.1D-01, -1.5D-01, 2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.508224 4 Cl s 35 0.299147 2 C s
91 -0.284657 4 Cl s 93 0.187807 4 Cl s
90 -0.154517 4 Cl s 64 0.132238 3 C s
6 0.131341 1 C s 109 0.129593 4 Cl s
14 -0.126946 1 C s 31 -0.106389 2 C s
Vector 10 Occ=2.000000D+00 E=-7.918477D-01
MO Center= -1.4D-01, 8.9D-02, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.465522 4 Cl s 91 -0.256971 4 Cl s
6 -0.234501 1 C s 64 -0.215298 3 C s
35 -0.207522 2 C s 93 0.190692 4 Cl s
90 -0.139540 4 Cl s 14 -0.136902 1 C s
109 0.122080 4 Cl s 2 0.087993 1 C s
Vector 11 Occ=2.000000D+00 E=-7.331043D-01
MO Center= -6.0D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.332648 1 C s 64 -0.326627 3 C s
36 -0.122916 2 C px 2 -0.120042 1 C s
72 -0.119896 3 C s 60 0.114559 3 C s
10 0.101032 1 C s 68 -0.094841 3 C s
32 -0.085112 2 C px 1 -0.079977 1 C s
Vector 12 Occ=2.000000D+00 E=-5.667583D-01
MO Center= 4.1D-03, 3.9D-01, -5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.339467 2 C s 64 -0.208068 3 C s
92 -0.197459 4 Cl s 93 -0.149016 4 Cl s
7 0.124889 1 C px 105 -0.123459 4 Cl pz
6 -0.119514 1 C s 91 0.112997 4 Cl s
156 -0.109491 8 H s 31 -0.104305 2 C s
Vector 13 Occ=2.000000D+00 E=-4.966965D-01
MO Center= 7.9D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.190756 3 C px 166 0.182437 9 H s
105 -0.156977 4 Cl pz 93 -0.147687 4 Cl s
61 0.138597 3 C px 92 -0.124219 4 Cl s
38 0.116192 2 C pz 104 0.114141 4 Cl py
165 0.112041 9 H s 9 0.106075 1 C pz
Vector 14 Occ=2.000000D+00 E=-4.724592D-01
MO Center= -3.6D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.233307 3 C s 36 0.177755 2 C px
67 0.172805 3 C pz 7 -0.164477 1 C px
156 -0.164695 8 H s 103 0.149026 4 Cl px
126 0.129302 5 H s 66 -0.125651 3 C py
32 0.122379 2 C px 63 0.121595 3 C pz
Vector 15 Occ=2.000000D+00 E=-4.535595D-01
MO Center= -1.3D+00, 8.4D-02, -1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.211891 1 C py 136 0.184891 6 H s
146 -0.184891 7 H s 9 0.154070 1 C pz
4 0.145618 1 C py 12 0.124366 1 C py
135 0.121759 6 H s 145 -0.121759 7 H s
37 0.119637 2 C py 5 0.105882 1 C pz
Vector 16 Occ=2.000000D+00 E=-4.083550D-01
MO Center= -1.0D+00, 3.4D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.198042 5 H s 9 0.195039 1 C pz
65 -0.148455 3 C px 8 -0.141818 1 C py
5 0.135598 1 C pz 166 -0.131281 9 H s
125 -0.127300 5 H s 136 0.126150 6 H s
146 0.126150 7 H s 13 0.120267 1 C pz
Vector 17 Occ=2.000000D+00 E=-3.888413D-01
MO Center= 1.6D-01, 3.3D-01, -4.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.239629 4 Cl pz 104 -0.174241 4 Cl py
156 -0.158300 8 H s 7 0.155600 1 C px
96 -0.153529 4 Cl pz 36 -0.149236 2 C px
14 0.144497 1 C s 65 0.143444 3 C px
166 0.129154 9 H s 102 0.113455 4 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.598630D-01
MO Center= 1.1D-01, -3.0D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.369240 4 Cl py 105 0.268484 4 Cl pz
95 -0.222198 4 Cl py 107 0.212847 4 Cl py
96 -0.161565 4 Cl pz 101 0.162225 4 Cl py
108 0.154767 4 Cl pz 102 0.117958 4 Cl pz
37 0.115281 2 C py 136 -0.104287 6 H s
Vector 19 Occ=2.000000D+00 E=-3.229662D-01
MO Center= 5.1D-01, -5.4D-01, 7.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.628822 3 C s 103 0.501043 4 Cl px
106 0.331103 4 Cl px 14 -0.311504 1 C s
94 -0.304435 4 Cl px 44 -0.265174 2 C px
43 -0.247426 2 C s 100 0.226727 4 Cl px
46 0.206594 2 C pz 105 -0.192659 4 Cl pz
Vector 20 Occ=2.000000D+00 E=-2.707616D-01
MO Center= 3.1D-01, 2.7D-01, -3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.263977 4 Cl py 66 -0.215074 3 C py
105 0.191944 4 Cl pz 107 0.189657 4 Cl py
70 -0.186200 3 C py 37 -0.175528 2 C py
67 -0.156385 3 C pz 95 -0.156426 4 Cl py
41 -0.144698 2 C py 62 -0.137974 3 C py
Vector 21 Occ=0.000000D+00 E=-7.306221D-03
MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.690741 2 C py 74 -0.606936 3 C py
46 0.502255 2 C pz 138 -0.479169 6 H s
148 0.479175 7 H s 75 -0.441314 3 C pz
41 0.362922 2 C py 70 -0.286370 3 C py
42 0.263888 2 C pz 37 0.240757 2 C py
Vector 22 Occ=0.000000D+00 E=-4.652041D-04
MO Center= -1.4D+00, 7.1D-01, -9.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.319596 1 C s 43 -4.179228 2 C s
72 1.843067 3 C s 158 -1.316280 8 H s
128 -1.202117 5 H s 44 1.121909 2 C px
138 -1.009269 6 H s 148 -1.009267 7 H s
15 0.581355 1 C px 168 -0.542010 9 H s
Vector 23 Occ=0.000000D+00 E= 2.124962D-02
MO Center= -6.5D-01, 1.4D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.566042 2 C s 158 2.218512 8 H s
72 -2.059097 3 C s 109 -1.953564 4 Cl s
138 -1.475750 6 H s 148 -1.475749 7 H s
14 1.429521 1 C s 168 -1.252259 9 H s
73 1.183053 3 C px 128 0.838033 5 H s
Vector 24 Occ=0.000000D+00 E= 2.531475D-02
MO Center= 1.0D+00, 8.9D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.927899 1 C s 72 -3.570650 3 C s
168 3.516348 9 H s 44 2.959803 2 C px
109 -2.112022 4 Cl s 73 -1.822795 3 C px
43 -1.555070 2 C s 128 -1.409796 5 H s
46 0.950887 2 C pz 15 0.857617 1 C px
Vector 25 Occ=0.000000D+00 E= 3.401788D-02
MO Center= 2.8D-01, -9.7D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.156826 1 C s 109 -7.111101 4 Cl s
44 6.427603 2 C px 43 -5.918482 2 C s
46 4.457753 2 C pz 72 4.363084 3 C s
73 -4.196557 3 C px 158 -3.709460 8 H s
45 -3.241335 2 C py 168 2.947154 9 H s
Vector 26 Occ=0.000000D+00 E= 4.792669D-02
MO Center= -2.1D+00, -3.5D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.463618 6 H s 148 -3.463617 7 H s
16 -1.062912 1 C py 17 -0.772865 1 C pz
45 0.309438 2 C py 46 0.224985 2 C pz
137 -0.213237 6 H s 147 0.213238 7 H s
70 -0.143641 3 C py 41 0.114079 2 C py
Vector 27 Occ=0.000000D+00 E= 5.647533D-02
MO Center= -7.6D-01, 7.8D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.196252 2 C s 14 -5.980010 1 C s
158 -4.502527 8 H s 128 4.087986 5 H s
168 3.751368 9 H s 72 -3.108068 3 C s
15 -1.901335 1 C px 75 -1.709012 3 C pz
73 -1.525339 3 C px 17 1.412287 1 C pz
Vector 28 Occ=0.000000D+00 E= 6.271488D-02
MO Center= -6.9D-01, 6.9D-01, -9.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.213133 2 C s 72 -15.836962 3 C s
14 -11.053990 1 C s 46 -6.282482 2 C pz
109 5.862418 4 Cl s 45 4.568132 2 C py
73 4.233665 3 C px 15 -3.393363 1 C px
44 -3.189196 2 C px 128 -2.387318 5 H s
Vector 29 Occ=0.000000D+00 E= 8.534089D-02
MO Center= -8.6D-01, -2.7D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.935201 3 C s 46 5.646266 2 C pz
14 -4.645605 1 C s 109 -4.258332 4 Cl s
45 -4.105541 2 C py 128 -3.507674 5 H s
17 -3.282681 1 C pz 44 -2.686098 2 C px
16 2.386930 1 C py 73 -1.872917 3 C px
Vector 30 Occ=0.000000D+00 E= 8.898220D-02
MO Center= -3.7D-01, 9.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.532556 6 H s 148 -2.532540 7 H s
16 -2.043997 1 C py 17 -1.486260 1 C pz
74 -1.200552 3 C py 45 1.163721 2 C py
75 -0.872997 3 C pz 46 0.846174 2 C pz
137 0.754238 6 H s 147 -0.754233 7 H s
Vector 31 Occ=0.000000D+00 E= 9.776525D-02
MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.587156 1 C py 17 1.154054 1 C pz
111 -1.005504 4 Cl py 112 -0.731126 4 Cl pz
138 -0.681152 6 H s 148 0.681157 7 H s
45 -0.531826 2 C py 137 -0.504907 6 H s
147 0.504907 7 H s 107 0.486155 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.093069D-01
MO Center= 2.2D-01, 3.3D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.104782 1 C s 72 -17.718234 3 C s
44 15.631284 2 C px 43 -10.116745 2 C s
15 7.536077 1 C px 158 -7.474458 8 H s
75 -5.837225 3 C pz 46 -5.426557 2 C pz
168 4.639175 9 H s 74 4.244391 3 C py
Vector 33 Occ=0.000000D+00 E= 1.147756D-01
MO Center= -3.1D-01, 2.0D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.830935 2 C s 72 -27.872472 3 C s
44 9.371315 2 C px 75 -6.108102 3 C pz
128 5.034292 5 H s 46 -4.696505 2 C pz
109 -4.517878 4 Cl s 74 4.441341 3 C py
73 4.269907 3 C px 45 3.414935 2 C py
Vector 34 Occ=0.000000D+00 E= 1.293980D-01
MO Center= -1.7D+00, 1.9D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.306960 1 C s 44 5.572599 2 C px
109 -3.960141 4 Cl s 138 -3.701639 6 H s
148 -3.701648 7 H s 168 -2.248369 9 H s
75 -2.163020 3 C pz 128 -1.815938 5 H s
74 1.572782 3 C py 46 1.561401 2 C pz
Vector 35 Occ=0.000000D+00 E= 1.348657D-01
MO Center= -2.7D-01, 8.6D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.805948 6 H s 148 -4.805914 7 H s
16 -3.994540 1 C py 17 -2.904555 1 C pz
45 1.471088 2 C py 111 -1.437274 4 Cl py
137 1.224939 6 H s 147 -1.224928 7 H s
46 1.069710 2 C pz 112 -1.045071 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.394247D-01
MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.419679 1 C s 72 -13.107805 3 C s
15 5.065318 1 C px 44 4.029800 2 C px
73 2.830242 3 C px 75 -2.661480 3 C pz
46 -1.956986 2 C pz 74 1.935222 3 C py
43 -1.681115 2 C s 68 1.598312 3 C s
Vector 37 Occ=0.000000D+00 E= 1.511102D-01
MO Center= 1.3D+00, 5.5D-01, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.603495 3 C s 14 -11.328455 1 C s
44 -11.353335 2 C px 43 -10.899171 2 C s
109 9.684694 4 Cl s 168 -7.342410 9 H s
73 5.897979 3 C px 75 5.493133 3 C pz
46 -4.587044 2 C pz 74 -3.994184 3 C py
Vector 38 Occ=0.000000D+00 E= 1.551295D-01
MO Center= 1.3D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.184319 8 H s 44 -5.400242 2 C px
75 4.754349 3 C pz 72 -4.698880 3 C s
43 3.937092 2 C s 74 -3.456987 3 C py
46 -3.213495 2 C pz 14 -3.180047 1 C s
15 -2.338726 1 C px 45 2.336587 2 C py
Vector 39 Occ=0.000000D+00 E= 1.583986D-01
MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.749437 2 C py 46 3.453892 2 C pz
74 -2.072529 3 C py 75 -1.507049 3 C pz
111 -1.468516 4 Cl py 16 -1.251715 1 C py
112 -1.067628 4 Cl pz 138 -1.006364 6 H s
148 1.006472 7 H s 17 -0.910421 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.588050D-01
MO Center= -2.5D-01, 3.6D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.544072 3 C px 14 -8.454357 1 C s
43 8.274660 2 C s 44 -7.972078 2 C px
168 -7.387171 9 H s 109 7.252147 4 Cl s
72 -6.767787 3 C s 46 -6.154925 2 C pz
128 5.861479 5 H s 45 4.475796 2 C py
Vector 41 Occ=0.000000D+00 E= 1.679253D-01
MO Center= -4.1D-01, 4.9D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.041701 2 C s 72 -20.154864 3 C s
128 9.347960 5 H s 158 -9.057848 8 H s
44 8.147953 2 C px 75 -7.385866 3 C pz
46 -6.729598 2 C pz 17 5.684200 1 C pz
74 5.370437 3 C py 45 4.893239 2 C py
Vector 42 Occ=0.000000D+00 E= 1.865964D-01
MO Center= -8.8D-01, 6.8D-01, -9.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.532808 3 C s 43 -24.980791 2 C s
46 7.688339 2 C pz 44 -7.240946 2 C px
45 -5.590366 2 C py 75 4.133854 3 C pz
128 -3.511102 5 H s 74 -3.005818 3 C py
168 -2.405774 9 H s 157 -2.242861 8 H s
Vector 43 Occ=0.000000D+00 E= 1.911365D-01
MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.026172 6 H s 148 -4.026174 7 H s
16 -2.259381 1 C py 45 2.099273 2 C py
137 -2.036437 6 H s 147 2.036433 7 H s
17 -1.642835 1 C pz 46 1.526442 2 C pz
12 1.477956 1 C py 13 1.074662 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.026372D-01
MO Center= -7.6D-01, 4.3D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -61.770469 2 C s 14 56.978721 1 C s
72 30.798697 3 C s 44 24.951224 2 C px
109 -21.922909 4 Cl s 46 16.676005 2 C pz
15 13.139022 1 C px 45 -12.125507 2 C py
73 -11.512021 3 C px 158 -5.440112 8 H s
Vector 45 Occ=0.000000D+00 E= 2.227025D-01
MO Center= 4.1D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 100.045447 3 C s 14 -68.193043 1 C s
44 -45.609954 2 C px 43 -29.616365 2 C s
46 29.092164 2 C pz 45 -21.153581 2 C py
75 17.475983 3 C pz 15 -16.790843 1 C px
74 -12.707180 3 C py 73 -10.218151 3 C px
Vector 46 Occ=0.000000D+00 E= 2.367777D-01
MO Center= 1.1D-02, 3.9D-01, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 65.971493 3 C s 43 -44.103103 2 C s
44 -32.112509 2 C px 14 -27.910243 1 C s
75 13.826291 3 C pz 109 12.908028 4 Cl s
46 10.122825 2 C pz 74 -10.053411 3 C py
15 -8.006339 1 C px 45 -7.360541 2 C py
Vector 47 Occ=0.000000D+00 E= 2.455823D-01
MO Center= -7.0D-02, 1.0D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.195837 2 C s 109 -20.607967 4 Cl s
72 -12.573175 3 C s 44 6.695560 2 C px
112 4.734461 4 Cl pz 73 4.056457 3 C px
93 3.752048 4 Cl s 158 3.744502 8 H s
111 -3.442535 4 Cl py 46 3.292869 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.984950D-01
MO Center= -1.4D+00, 2.7D-02, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.166388 1 C s 109 -11.348776 4 Cl s
10 5.970193 1 C s 46 5.884354 2 C pz
72 5.358962 3 C s 137 -5.313971 6 H s
147 -5.313970 7 H s 39 -4.322181 2 C s
45 -4.278632 2 C py 127 -3.593170 5 H s
Vector 49 Occ=0.000000D+00 E= 3.409388D-01
MO Center= 1.2D-01, 3.1D-01, -4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.597590 1 C s 44 13.390973 2 C px
43 -9.186193 2 C s 109 -9.120839 4 Cl s
73 -8.797054 3 C px 46 5.724102 2 C pz
10 5.245657 1 C s 168 4.570932 9 H s
45 -4.162126 2 C py 75 -4.167207 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.574288D-01
MO Center= 2.3D-01, 7.1D-01, -9.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.322612 1 C s 44 24.300660 2 C px
109 -12.183722 4 Cl s 72 -10.765265 3 C s
39 -9.188507 2 C s 73 -9.155364 3 C px
75 -9.141305 3 C pz 158 -9.004281 8 H s
68 6.911673 3 C s 74 6.646860 3 C py
Vector 51 Occ=0.000000D+00 E= 4.132337D-01
MO Center= -3.9D-01, -1.4D-01, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.727009 1 C py 137 -1.570078 6 H s
147 1.569973 7 H s 17 1.255810 1 C pz
138 -1.168974 6 H s 148 1.168900 7 H s
136 0.701914 6 H s 146 -0.701884 7 H s
45 -0.611365 2 C py 120 0.490063 4 Cl dxy
Vector 52 Occ=0.000000D+00 E= 4.150121D-01
MO Center= 1.1D-01, 2.1D-01, -2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.416013 3 C s 14 -24.005447 1 C s
44 -17.609058 2 C px 43 -10.424142 2 C s
68 9.741033 3 C s 46 9.667766 2 C pz
45 -7.029700 2 C py 10 -5.477630 1 C s
75 4.074837 3 C pz 15 -3.521856 1 C px
Vector 53 Occ=0.000000D+00 E= 4.190539D-01
MO Center= 3.2D-01, -1.4D-01, 1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.139554 3 C s 43 -6.985813 2 C s
44 -4.912969 2 C px 158 4.394914 8 H s
73 4.280339 3 C px 168 -4.286878 9 H s
93 -4.172018 4 Cl s 75 4.026989 3 C pz
10 3.592171 1 C s 46 3.574294 2 C pz
Vector 54 Occ=0.000000D+00 E= 4.314071D-01
MO Center= -1.2D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.723495 2 C s 72 -22.483962 3 C s
14 -14.269381 1 C s 46 -7.915801 2 C pz
39 -5.933532 2 C s 45 5.755751 2 C py
73 5.738866 3 C px 109 5.547485 4 Cl s
44 -2.591731 2 C px 35 2.450340 2 C s
Vector 55 Occ=0.000000D+00 E= 4.484311D-01
MO Center= -9.7D-01, 3.1D-02, -4.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.078008 1 C py 17 1.511200 1 C pz
138 -1.436422 6 H s 148 1.436273 7 H s
137 -1.314146 6 H s 147 1.314243 7 H s
45 -1.118821 2 C py 46 -0.813843 2 C pz
120 -0.680492 4 Cl dxy 136 0.680284 6 H s
Vector 56 Occ=0.000000D+00 E= 4.511524D-01
MO Center= -3.5D-01, 2.1D-01, -2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.043371 2 C s 14 14.937075 1 C s
10 9.883262 1 C s 44 5.901988 2 C px
46 4.123326 2 C pz 109 -3.992333 4 Cl s
72 3.215878 3 C s 6 -2.986299 1 C s
45 -2.998117 2 C py 128 -2.898664 5 H s
Vector 57 Occ=0.000000D+00 E= 4.512492D-01
MO Center= 2.5D-01, -3.7D-01, 5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.002466 4 Cl py 111 -0.934712 4 Cl py
108 0.728952 4 Cl pz 112 -0.679806 4 Cl pz
45 0.616453 2 C py 136 0.515448 6 H s
146 -0.515495 7 H s 120 0.498216 4 Cl dxy
46 0.447309 2 C pz 12 -0.405224 1 C py
Vector 58 Occ=0.000000D+00 E= 4.770593D-01
MO Center= -1.1D-01, 2.0D-01, -2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.514238 1 C s 43 -11.313447 2 C s
44 10.961101 2 C px 39 8.502697 2 C s
72 -7.090805 3 C s 10 -6.469151 1 C s
109 -5.781582 4 Cl s 15 4.633030 1 C px
35 -2.803698 2 C s 6 2.221280 1 C s
Vector 59 Occ=0.000000D+00 E= 4.841353D-01
MO Center= 3.8D-01, -2.2D-01, 3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.374555 4 Cl py 108 0.999498 4 Cl pz
137 0.832100 6 H s 147 -0.832099 7 H s
111 -0.807602 4 Cl py 104 -0.653333 4 Cl py
112 -0.587219 4 Cl pz 105 -0.475057 4 Cl pz
70 0.406620 3 C py 138 0.404643 6 H s
Vector 60 Occ=0.000000D+00 E= 4.900013D-01
MO Center= 4.1D-01, -4.0D-02, 5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.615178 2 C s 72 -12.591853 3 C s
14 -7.258792 1 C s 109 -5.450855 4 Cl s
168 4.933837 9 H s 73 -3.746091 3 C px
44 3.114726 2 C px 75 -2.647780 3 C pz
39 2.607201 2 C s 167 2.457512 9 H s
Vector 61 Occ=0.000000D+00 E= 5.115761D-01
MO Center= -2.3D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.511659 1 C s 43 -7.627337 2 C s
44 6.994787 2 C px 15 3.463912 1 C px
10 3.177743 1 C s 158 -3.085935 8 H s
68 -3.066583 3 C s 128 2.775864 5 H s
109 -2.572949 4 Cl s 167 -1.900145 9 H s
Vector 62 Occ=0.000000D+00 E= 5.364891D-01
MO Center= -5.4D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -27.240390 3 C s 43 25.553449 2 C s
14 -9.894007 1 C s 46 -9.858473 2 C pz
109 9.767481 4 Cl s 39 -8.836847 2 C s
45 7.168317 2 C py 73 5.070784 3 C px
68 4.121016 3 C s 128 3.949933 5 H s
Vector 63 Occ=0.000000D+00 E= 5.459358D-01
MO Center= 4.0D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.762988 2 C s 14 -15.218929 1 C s
68 -10.894867 3 C s 44 -6.212792 2 C px
10 -5.963733 1 C s 72 -4.818676 3 C s
15 -3.916578 1 C px 64 3.866229 3 C s
73 3.798025 3 C px 46 -3.337627 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.461023D-01
MO Center= -1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.830842 2 C py 16 -0.781316 1 C py
138 0.771434 6 H s 148 -0.771865 7 H s
12 0.751649 1 C py 111 -0.604637 4 Cl py
46 0.601521 2 C pz 70 -0.596311 3 C py
17 -0.567360 1 C pz 13 0.546712 1 C pz
Vector 65 Occ=0.000000D+00 E= 5.603646D-01
MO Center= -1.3D+00, 1.5D-01, -2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.980712 6 H s 148 -2.980712 7 H s
12 2.779850 1 C py 137 -2.226577 6 H s
147 2.226603 7 H s 13 2.021277 1 C pz
16 -1.581098 1 C py 17 -1.149629 1 C pz
136 -0.921872 6 H s 146 0.921875 7 H s
Vector 66 Occ=0.000000D+00 E= 5.709197D-01
MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.509355 1 C s 39 8.115358 2 C s
44 7.627645 2 C px 68 -6.702931 3 C s
10 6.302833 1 C s 43 -5.647927 2 C s
15 4.337949 1 C px 109 -3.531295 4 Cl s
11 -2.921324 1 C px 72 -2.882360 3 C s
Vector 67 Occ=0.000000D+00 E= 5.828588D-01
MO Center= -9.5D-01, 5.6D-01, -7.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.364742 3 C s 43 -25.764493 2 C s
46 9.368263 2 C pz 10 9.167507 1 C s
45 -6.811876 2 C py 14 6.029389 1 C s
109 -5.519940 4 Cl s 127 -4.794893 5 H s
73 -3.988235 3 C px 75 3.263599 3 C pz
Vector 68 Occ=0.000000D+00 E= 5.932074D-01
MO Center= 6.8D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.319849 3 C py 138 -1.098579 6 H s
148 1.098586 7 H s 71 0.959687 3 C pz
74 -0.901704 3 C py 16 0.730685 1 C py
41 -0.727812 2 C py 75 -0.655672 3 C pz
45 0.590142 2 C py 17 0.531315 1 C pz
Vector 69 Occ=0.000000D+00 E= 6.282867D-01
MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.559331 1 C py 137 -1.327232 6 H s
147 1.327297 7 H s 45 -1.140576 2 C py
13 1.133798 1 C pz 46 -0.829189 2 C pz
138 0.818967 6 H s 148 -0.818965 7 H s
41 0.644637 2 C py 136 -0.632697 6 H s
Vector 70 Occ=0.000000D+00 E= 6.325015D-01
MO Center= -6.1D-01, 8.8D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.220074 4 Cl s 93 -7.353282 4 Cl s
10 6.320126 1 C s 44 -5.394834 2 C px
39 -4.761934 2 C s 46 -3.986423 2 C pz
72 -3.764024 3 C s 45 2.898596 2 C py
137 -2.870377 6 H s 147 -2.870329 7 H s
Vector 71 Occ=0.000000D+00 E= 6.515255D-01
MO Center= -6.5D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.860722 4 Cl s 39 12.516636 2 C s
10 -12.377866 1 C s 14 -10.731571 1 C s
93 -9.253413 4 Cl s 43 -6.895723 2 C s
46 -6.873174 2 C pz 45 4.997632 2 C py
137 3.773741 6 H s 147 3.773738 7 H s
Vector 72 Occ=0.000000D+00 E= 6.794265D-01
MO Center= 5.1D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.496362 1 C s 44 21.214732 2 C px
109 -15.607774 4 Cl s 43 -14.477971 2 C s
73 -12.595003 3 C px 46 9.268853 2 C pz
10 9.110741 1 C s 45 -6.739894 2 C py
167 6.543104 9 H s 158 -6.495712 8 H s
Vector 73 Occ=0.000000D+00 E= 6.799182D-01
MO Center= 6.5D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.789049 2 C py 41 1.737733 2 C py
12 -1.552636 1 C py 46 -1.302382 2 C pz
42 1.263469 2 C pz 13 -1.128784 1 C pz
16 1.004792 1 C py 17 0.730811 1 C pz
138 -0.708821 6 H s 148 0.708959 7 H s
Vector 74 Occ=0.000000D+00 E= 7.202201D-01
MO Center= -4.3D-01, 4.1D-01, -5.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.459834 1 C s 72 -18.891843 3 C s
44 16.479460 2 C px 68 9.605583 3 C s
109 -7.966061 4 Cl s 15 6.796827 1 C px
10 -6.566044 1 C s 75 -5.294734 3 C pz
39 -4.828429 2 C s 40 -4.688887 2 C px
Vector 75 Occ=0.000000D+00 E= 7.388482D-01
MO Center= 1.4D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.442243 2 C s 72 -20.209113 3 C s
39 -17.511978 2 C s 68 13.331132 3 C s
75 -4.755327 3 C pz 71 4.612246 3 C pz
46 -4.574370 2 C pz 14 -4.511315 1 C s
42 4.490633 2 C pz 44 4.501653 2 C px
Vector 76 Occ=0.000000D+00 E= 7.766788D-01
MO Center= -4.2D-01, 3.0D-02, -4.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.847404 3 C s 43 -10.781957 2 C s
39 8.907418 2 C s 44 -7.115253 2 C px
10 -6.109777 1 C s 68 -4.558682 3 C s
69 3.502328 3 C px 109 2.913642 4 Cl s
14 -2.760728 1 C s 75 2.402509 3 C pz
Vector 77 Occ=0.000000D+00 E= 8.113302D-01
MO Center= -2.2D-01, -2.0D-02, 2.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.055598 1 C s 72 -15.870913 3 C s
44 10.993908 2 C px 10 -7.197693 1 C s
68 4.678451 3 C s 15 4.586171 1 C px
40 -3.910215 2 C px 46 -3.896254 2 C pz
75 -3.538996 3 C pz 42 3.329535 2 C pz
Vector 78 Occ=0.000000D+00 E= 8.515148D-01
MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.749115 2 C py 154 0.708804 7 H pz
143 0.632611 6 H py 42 0.544729 2 C pz
45 -0.462630 2 C py 83 0.445918 3 C dxy
133 -0.410635 5 H py 70 -0.378606 3 C py
144 -0.347093 6 H pz 46 -0.336440 2 C pz
Vector 79 Occ=0.000000D+00 E= 8.994797D-01
MO Center= 4.4D-01, 7.1D-01, -9.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.962554 1 C s 40 -5.451151 2 C px
72 -4.866244 3 C s 68 4.822117 3 C s
69 3.532209 3 C px 44 3.032773 2 C px
93 -2.965733 4 Cl s 71 2.883104 3 C pz
166 -2.238602 9 H s 70 -2.096371 3 C py
Vector 80 Occ=0.000000D+00 E= 9.127600D-01
MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.549868 4 Cl py 25 0.542595 1 C dxy
83 -0.538372 3 C dxy 133 -0.525742 5 H py
136 0.520626 6 H s 146 -0.520637 7 H s
137 -0.511499 6 H s 147 0.511506 7 H s
41 -0.499234 2 C py 173 0.419206 9 H py
Vector 81 Occ=0.000000D+00 E= 9.353088D-01
MO Center= 1.7D-01, 5.6D-01, -7.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.663189 3 C s 10 10.254638 1 C s
43 -8.585384 2 C s 40 7.757532 2 C px
46 4.964096 2 C pz 44 -4.804538 2 C px
68 -4.597853 3 C s 45 -3.609512 2 C py
11 3.433029 1 C px 14 -3.421957 1 C s
Vector 82 Occ=0.000000D+00 E= 9.413349D-01
MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.718912 2 C py 70 -1.299620 3 C py
42 1.249806 2 C pz 71 -0.944964 3 C pz
12 -0.792239 1 C py 13 -0.576038 1 C pz
173 0.528034 9 H py 45 -0.500866 2 C py
85 0.459535 3 C dyy 87 -0.459534 3 C dzz
Vector 83 Occ=0.000000D+00 E= 9.561802D-01
MO Center= 1.5D-01, -1.0D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.914894 4 Cl s 10 -8.766165 1 C s
14 -6.338866 1 C s 42 -5.912541 2 C pz
40 -5.153143 2 C px 43 5.013008 2 C s
68 -4.573335 3 C s 41 4.299125 2 C py
92 -4.013465 4 Cl s 69 3.770806 3 C px
Vector 84 Occ=0.000000D+00 E= 1.011189D+00
MO Center= 1.1D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.927399 8 H py 70 0.913044 3 C py
136 -0.821897 6 H s 146 0.821895 7 H s
12 0.787574 1 C py 164 -0.674331 8 H pz
71 0.663885 3 C pz 173 -0.616971 9 H py
13 0.572676 1 C pz 27 -0.545208 1 C dyy
Vector 85 Occ=0.000000D+00 E= 1.026364D+00
MO Center= -2.5D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.561050 3 C s 39 -8.375018 2 C s
68 4.835034 3 C s 42 3.517825 2 C pz
43 -3.421552 2 C s 46 3.111059 2 C pz
10 2.719363 1 C s 41 -2.557893 2 C py
109 -2.476411 4 Cl s 69 -2.351957 3 C px
Vector 86 Occ=0.000000D+00 E= 1.093688D+00
MO Center= -8.8D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.856344 1 C s 72 -7.294131 3 C s
39 -6.658891 2 C s 14 5.868704 1 C s
44 3.674640 2 C px 43 3.323226 2 C s
40 3.019666 2 C px 126 2.262363 5 H s
35 2.133312 2 C s 6 -2.083007 1 C s
Vector 87 Occ=0.000000D+00 E= 1.107406D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.241214 1 C py 136 -1.946786 6 H s
146 1.946779 7 H s 13 1.629650 1 C pz
16 -1.210116 1 C py 41 -1.086795 2 C py
83 -1.023131 3 C dxy 138 1.003480 6 H s
148 -1.003477 7 H s 17 -0.879910 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.117755D+00
MO Center= -9.6D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.304650 3 C s 43 -11.794508 2 C s
46 5.535981 2 C pz 39 5.410981 2 C s
44 -4.328998 2 C px 45 -4.025336 2 C py
68 3.495277 3 C s 10 -2.997014 1 C s
42 -2.977370 2 C pz 13 2.959080 1 C pz
Vector 89 Occ=0.000000D+00 E= 1.163114D+00
MO Center= -8.3D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.245926 1 C py 13 1.633080 1 C pz
25 1.219511 1 C dxy 83 1.142175 3 C dxy
137 -0.939535 6 H s 147 0.939551 7 H s
26 0.886739 1 C dxz 41 -0.874486 2 C py
84 0.830507 3 C dxz 54 0.808793 2 C dxy
Vector 90 Occ=0.000000D+00 E= 1.179735D+00
MO Center= -6.2D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.297630 1 C s 43 -12.772913 2 C s
10 7.575582 1 C s 44 7.345124 2 C px
109 -3.725135 4 Cl s 72 3.275495 3 C s
11 2.772422 1 C px 15 2.764541 1 C px
39 -2.416539 2 C s 35 -2.365867 2 C s
Vector 91 Occ=0.000000D+00 E= 1.222160D+00
MO Center= -7.7D-01, 4.0D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.664676 3 C s 39 -4.702976 2 C s
109 -4.111578 4 Cl s 72 3.810315 3 C s
46 3.612472 2 C pz 64 -3.201253 3 C s
43 -3.082748 2 C s 14 2.768347 1 C s
45 -2.626712 2 C py 82 -2.631400 3 C dxx
Vector 92 Occ=0.000000D+00 E= 1.239850D+00
MO Center= -7.4D-01, 3.9D-01, -5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.518485 1 C py 54 1.326934 2 C dxy
13 1.104147 1 C pz 25 -0.998340 1 C dxy
55 0.964875 2 C dxz 85 0.962731 3 C dyy
87 -0.962626 3 C dzz 136 -0.845143 6 H s
146 0.845169 7 H s 56 0.748791 2 C dyy
Vector 93 Occ=0.000000D+00 E= 1.257429D+00
MO Center= -1.4D+00, 1.5D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.812724 1 C s 43 -6.492318 2 C s
93 -4.638173 4 Cl s 44 2.810291 2 C px
39 2.554321 2 C s 42 2.559725 2 C pz
11 2.350566 1 C px 72 2.311995 3 C s
35 -2.294678 2 C s 40 -1.971496 2 C px
Vector 94 Occ=0.000000D+00 E= 1.273622D+00
MO Center= -4.1D-01, 4.5D-01, -6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.590160 3 C s 69 -4.317068 3 C px
39 -3.662949 2 C s 64 -3.542798 3 C s
10 -3.355371 1 C s 42 3.214029 2 C pz
93 -2.719697 4 Cl s 85 -2.478337 3 C dyy
87 -2.434481 3 C dzz 41 -2.336992 2 C py
Vector 95 Occ=0.000000D+00 E= 1.314725D+00
MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.707849 3 C s 43 -11.277955 2 C s
10 10.253251 1 C s 40 7.379650 2 C px
14 6.374239 1 C s 68 -6.251304 3 C s
46 5.635593 2 C pz 109 -5.622715 4 Cl s
73 -5.119314 3 C px 11 4.207698 1 C px
Vector 96 Occ=0.000000D+00 E= 1.364753D+00
MO Center= -5.2D-01, 3.1D-01, -4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.717509 3 C dxy 12 1.637417 1 C py
137 -1.377256 6 H s 147 1.377272 7 H s
84 -1.248845 3 C dxz 13 1.190602 1 C pz
54 1.029119 2 C dxy 56 -0.900115 2 C dyy
58 0.900104 2 C dzz 144 0.873944 6 H pz
Vector 97 Occ=0.000000D+00 E= 1.393518D+00
MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.798118 2 C s 43 -17.465475 2 C s
72 13.022235 3 C s 68 -5.939935 3 C s
35 -3.719500 2 C s 56 -3.451693 2 C dyy
58 -3.169613 2 C dzz 11 -2.701615 1 C px
24 -2.617464 1 C dxx 46 2.622404 2 C pz
Vector 98 Occ=0.000000D+00 E= 1.425302D+00
MO Center= -7.7D-01, 5.0D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.781051 3 C s 43 -6.999298 2 C s
44 -6.124825 2 C px 14 -5.467983 1 C s
39 4.422982 2 C s 109 3.543731 4 Cl s
42 -3.298642 2 C pz 126 -3.154456 5 H s
69 2.920842 3 C px 75 2.822259 3 C pz
Vector 99 Occ=0.000000D+00 E= 1.443390D+00
MO Center= -3.6D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.356754 2 C s 39 -12.342564 2 C s
14 -9.563902 1 C s 68 7.918450 3 C s
72 -7.837890 3 C s 71 3.844915 3 C pz
44 -3.806262 2 C px 157 3.426222 8 H s
73 3.338687 3 C px 40 -2.922067 2 C px
Vector 100 Occ=0.000000D+00 E= 1.446554D+00
MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.884181 6 H s 146 -2.884232 7 H s
27 2.156589 1 C dyy 29 -2.156529 1 C dzz
12 -2.056854 1 C py 13 -1.495571 1 C pz
138 -1.408001 6 H s 148 1.408007 7 H s
28 -1.397720 1 C dyz 8 -1.215503 1 C py
Vector 101 Occ=0.000000D+00 E= 1.468361D+00
MO Center= -4.8D-01, 6.9D-01, -9.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.993875 1 C s 14 11.396007 1 C s
44 8.210862 2 C px 6 -5.903530 1 C s
68 5.089913 3 C s 43 -4.741891 2 C s
27 -4.679428 1 C dyy 24 -4.490071 1 C dxx
29 -4.469777 1 C dzz 72 -4.362889 3 C s
Vector 102 Occ=0.000000D+00 E= 1.483479D+00
MO Center= -6.4D-02, 8.2D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.348424 1 C s 68 -6.923593 3 C s
44 6.462073 2 C px 43 -4.034580 2 C s
109 -3.851813 4 Cl s 73 -3.527440 3 C px
158 -3.517296 8 H s 87 2.953955 3 C dzz
126 -2.844195 5 H s 167 2.752180 9 H s
Vector 103 Occ=0.000000D+00 E= 1.507575D+00
MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.584716 1 C dxy 26 2.606537 1 C dxz
136 2.443586 6 H s 146 -2.443618 7 H s
54 2.124246 2 C dxy 153 -1.694999 7 H py
144 -1.668211 6 H pz 12 -1.604033 1 C py
55 1.544605 2 C dxz 137 1.505246 6 H s
Vector 104 Occ=0.000000D+00 E= 1.513089D+00
MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.123235 3 C s 39 -9.876111 2 C s
14 5.919351 1 C s 72 -5.686465 3 C s
44 3.878954 2 C px 10 3.344952 1 C s
157 -2.457117 8 H s 86 -2.209351 3 C dyz
75 -2.085417 3 C pz 156 -2.071001 8 H s
Vector 105 Occ=0.000000D+00 E= 1.566911D+00
MO Center= -3.9D-01, 5.7D-01, -7.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.568841 3 C s 10 6.636900 1 C s
44 -6.009300 2 C px 14 -4.398382 1 C s
166 -3.667370 9 H s 43 -3.647028 2 C s
69 2.703273 3 C px 167 -2.675816 9 H s
156 2.622558 8 H s 82 2.391060 3 C dxx
Vector 106 Occ=0.000000D+00 E= 1.605401D+00
MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.401126 1 C s 6 5.261481 1 C s
43 -4.966311 2 C s 136 -3.495574 6 H s
146 -3.495570 7 H s 27 3.201022 1 C dyy
29 3.127833 1 C dzz 137 -3.081416 6 H s
147 -3.081411 7 H s 39 2.950297 2 C s
Vector 107 Occ=0.000000D+00 E= 1.697392D+00
MO Center= -6.1D-01, 9.0D-02, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.204224 1 C s 10 -6.624550 1 C s
44 4.985823 2 C px 43 -4.833647 2 C s
6 3.991504 1 C s 39 3.919577 2 C s
126 -3.810294 5 H s 93 3.395675 4 Cl s
55 3.238242 2 C dxz 109 -3.163274 4 Cl s
Vector 108 Occ=0.000000D+00 E= 1.816146D+00
MO Center= 7.0D-01, -4.3D-01, 5.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.447995 4 Cl s 14 12.301453 1 C s
109 -12.354544 4 Cl s 44 6.493886 2 C px
43 -6.336507 2 C s 46 5.451830 2 C pz
72 5.181682 3 C s 119 -4.785982 4 Cl dxx
124 -4.658535 4 Cl dzz 122 -4.569102 4 Cl dyy
Vector 109 Occ=0.000000D+00 E= 1.852089D+00
MO Center= -2.3D-01, 2.5D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.641685 4 Cl s 82 5.284721 3 C dxx
166 -5.134696 9 H s 55 -4.343604 2 C dxz
10 -4.069182 1 C s 54 3.158337 2 C dxy
57 2.903553 2 C dyz 26 -2.246000 1 C dxz
58 -2.174704 2 C dzz 86 1.970138 3 C dyz
Vector 110 Occ=0.000000D+00 E= 1.983428D+00
MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.466308 3 C s 93 -6.371006 4 Cl s
156 -6.210217 8 H s 43 -5.646849 2 C s
53 -5.559813 2 C dxx 6 4.956440 1 C s
82 4.772841 3 C dxx 109 4.777608 4 Cl s
87 4.116183 3 C dzz 86 -3.928254 3 C dyz
Vector 111 Occ=0.000000D+00 E= 2.312827D+00
MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.706248 4 Cl py 101 1.561019 4 Cl py
105 -1.240652 4 Cl pz 102 1.135053 4 Cl pz
107 1.013446 4 Cl py 108 0.736900 4 Cl pz
95 -0.610121 4 Cl py 111 -0.526720 4 Cl py
136 0.519455 6 H s 146 -0.519455 7 H s
Vector 112 Occ=0.000000D+00 E= 2.402833D+00
MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.381428 4 Cl dxy 115 1.004470 4 Cl dxz
120 -0.894609 4 Cl dxy 121 -0.650491 4 Cl dxz
116 0.379325 4 Cl dyy 118 -0.379325 4 Cl dzz
25 0.313395 1 C dxy 54 0.272614 2 C dxy
122 -0.255306 4 Cl dyy 124 0.255303 4 Cl dzz
Vector 113 Occ=0.000000D+00 E= 2.413451D+00
MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.272981 3 C s 14 -7.944962 1 C s
44 -5.699604 2 C px 43 -4.337474 2 C s
46 3.537789 2 C pz 45 -2.572409 2 C py
75 2.297535 3 C pz 15 -2.243750 1 C px
103 -2.072438 4 Cl px 10 1.781486 1 C s
Vector 114 Occ=0.000000D+00 E= 2.445931D+00
MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.239788 2 C s 72 -4.183219 3 C s
10 -3.191672 1 C s 39 3.035355 2 C s
14 -2.411218 1 C s 68 -1.677172 3 C s
46 -1.483226 2 C pz 6 1.316710 1 C s
109 1.189717 4 Cl s 45 1.078486 2 C py
Vector 115 Occ=0.000000D+00 E= 2.509351D+00
MO Center= 6.5D-02, -2.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.853097 3 C s 109 -3.842944 4 Cl s
14 2.925112 1 C s 46 2.372205 2 C pz
68 2.309050 3 C s 43 -2.193910 2 C s
10 -2.071223 1 C s 40 -2.080797 2 C px
126 -1.916288 5 H s 45 -1.724881 2 C py
Vector 116 Occ=0.000000D+00 E= 2.531583D+00
MO Center= 6.1D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.822848 4 Cl dyy 118 -0.822848 4 Cl dzz
122 -0.717541 4 Cl dyy 124 0.717542 4 Cl dzz
114 -0.668526 4 Cl dxy 120 0.581906 4 Cl dxy
117 -0.533337 4 Cl dyz 136 0.520432 6 H s
146 -0.520435 7 H s 115 -0.486100 4 Cl dxz
Vector 117 Occ=0.000000D+00 E= 2.590139D+00
MO Center= 3.3D-01, -5.5D-01, 7.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.085328 2 C s 14 2.862777 1 C s
44 2.831134 2 C px 93 -2.749517 4 Cl s
68 -2.472863 3 C s 72 -2.198251 3 C s
82 1.977201 3 C dxx 166 -1.806904 9 H s
119 1.488705 4 Cl dxx 58 -1.404381 2 C dzz
Vector 118 Occ=0.000000D+00 E= 2.603520D+00
MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.157877 6 H s 146 -2.157885 7 H s
12 -1.228397 1 C py 138 -0.923729 6 H s
148 0.923730 7 H s 135 -0.910588 6 H s
145 0.910589 7 H s 13 -0.893201 1 C pz
16 0.894881 1 C py 153 -0.693617 7 H py
Vector 119 Occ=0.000000D+00 E= 2.749131D+00
MO Center= -1.5D-01, -1.3D-01, 1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.129296 4 Cl s 43 3.098222 2 C s
126 -3.087316 5 H s 14 -3.056828 1 C s
39 -1.858493 2 C s 6 1.669798 1 C s
121 1.519121 4 Cl dxz 57 1.288137 2 C dyz
92 -1.244015 4 Cl s 42 -1.210555 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.808085D+00
MO Center= -3.7D-01, 2.9D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.809575 6 H s 146 -1.809597 7 H s
12 -1.068620 1 C py 37 -1.011134 2 C py
25 0.798658 1 C dxy 33 0.796351 2 C py
41 0.798833 2 C py 13 -0.777014 1 C pz
38 -0.735218 2 C pz 45 -0.663278 2 C py
Vector 121 Occ=0.000000D+00 E= 2.841460D+00
MO Center= -2.6D-01, 8.0D-01, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.146012 3 C s 14 -4.805485 1 C s
156 4.556511 8 H s 43 -3.577720 2 C s
44 -2.968937 2 C px 82 -2.962522 3 C dxx
64 -2.835648 3 C s 10 2.638366 1 C s
46 2.591863 2 C pz 166 2.456737 9 H s
Vector 122 Occ=0.000000D+00 E= 2.870556D+00
MO Center= 2.5D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.498710 3 C s 14 6.367806 1 C s
44 4.001774 2 C px 166 -3.003161 9 H s
156 -2.670114 8 H s 109 -2.529059 4 Cl s
68 2.420948 3 C s 43 2.338036 2 C s
39 -2.053896 2 C s 136 2.049963 6 H s
Vector 123 Occ=0.000000D+00 E= 2.910646D+00
MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.091477 3 C py 37 -0.901498 2 C py
62 -0.790549 3 C py 67 0.793636 3 C pz
38 -0.655499 2 C pz 33 0.581923 2 C py
63 -0.574827 3 C pz 83 -0.476884 3 C dxy
34 0.423130 2 C pz 85 -0.369603 3 C dyy
Vector 124 Occ=0.000000D+00 E= 2.961242D+00
MO Center= 2.5D-01, 6.3D-01, -8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.780233 9 H s 40 3.667557 2 C px
69 -3.480312 3 C px 93 -3.385245 4 Cl s
10 3.027396 1 C s 156 -2.355207 8 H s
42 1.758173 2 C pz 39 -1.674015 2 C s
14 -1.514407 1 C s 71 -1.509004 3 C pz
Vector 125 Occ=0.000000D+00 E= 3.024095D+00
MO Center= -8.0D-01, 2.2D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.383640 1 C s 43 -3.865395 2 C s
136 3.638275 6 H s 146 3.638277 7 H s
6 -3.443038 1 C s 126 3.372581 5 H s
166 3.265905 9 H s 64 -3.176933 3 C s
156 2.352434 8 H s 93 2.299856 4 Cl s
Vector 126 Occ=0.000000D+00 E= 3.141039D+00
MO Center= -2.9D-01, 4.4D-01, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.799377 1 C s 40 2.567026 2 C px
93 -2.340233 4 Cl s 14 1.896195 1 C s
68 -1.729655 3 C s 72 -1.659690 3 C s
71 -1.429008 3 C pz 136 -1.404434 6 H s
146 -1.404459 7 H s 11 1.360112 1 C px
Vector 127 Occ=0.000000D+00 E= 3.145699D+00
MO Center= -5.8D-01, 5.0D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.843554 6 H s 146 -1.843560 7 H s
12 -1.202647 1 C py 25 0.968197 1 C dxy
13 -0.874470 1 C pz 77 0.766350 3 C dxy
8 -0.722478 1 C py 26 0.703998 1 C dxz
19 -0.558053 1 C dxy 78 0.557228 3 C dxz
Vector 128 Occ=0.000000D+00 E= 3.172052D+00
MO Center= -7.2D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.374102 2 C s 72 -3.567675 3 C s
39 -2.522385 2 C s 64 2.489656 3 C s
14 -2.203795 1 C s 68 -1.819136 3 C s
87 1.616513 3 C dzz 46 -1.601786 2 C pz
85 1.445493 3 C dyy 55 1.391086 2 C dxz
Vector 129 Occ=0.000000D+00 E= 3.177312D+00
MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.852796 6 H s 146 -0.852792 7 H s
48 -0.583364 2 C dxy 79 0.558181 3 C dyy
81 -0.558183 3 C dzz 37 0.504297 2 C py
49 -0.424175 2 C dxz 38 0.366710 2 C pz
80 -0.361804 3 C dyz 135 -0.361080 6 H s
Vector 130 Occ=0.000000D+00 E= 3.228490D+00
MO Center= -5.0D-01, 4.9D-01, -6.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.922420 3 C dxy 25 0.914339 1 C dxy
19 -0.750940 1 C dxy 78 -0.670710 3 C dxz
26 0.664834 1 C dxz 136 0.645920 6 H s
146 -0.645929 7 H s 20 -0.546024 1 C dxz
83 0.506917 3 C dxy 27 0.424244 1 C dyy
Vector 131 Occ=0.000000D+00 E= 3.260039D+00
MO Center= -4.0D-01, 5.5D-01, -7.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.279514 2 C s 68 -3.977059 3 C s
14 -3.626630 1 C s 72 -2.822569 3 C s
126 -2.380741 5 H s 82 1.971891 3 C dxx
64 1.831626 3 C s 57 1.393883 2 C dyz
6 1.361838 1 C s 46 -1.351514 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.277364D+00
MO Center= -4.3D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.753468 1 C s 68 2.721211 3 C s
10 2.523683 1 C s 43 -2.376155 2 C s
93 -2.176410 4 Cl s 44 2.131137 2 C px
42 2.020736 2 C pz 40 1.962022 2 C px
69 -1.832380 3 C px 39 -1.820891 2 C s
Vector 133 Occ=0.000000D+00 E= 3.404593D+00
MO Center= -7.5D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.378780 1 C s 72 6.745545 3 C s
43 -5.915992 2 C s 40 5.423473 2 C px
14 3.081145 1 C s 109 -3.025160 4 Cl s
11 2.975388 1 C px 46 2.980360 2 C pz
68 -2.560652 3 C s 45 -2.167091 2 C py
Vector 134 Occ=0.000000D+00 E= 3.466373D+00
MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.056561 1 C dxy 8 1.016016 1 C py
26 -0.768241 1 C dxz 9 0.738766 1 C pz
48 -0.658884 2 C dxy 19 0.602817 1 C dxy
144 0.602787 6 H pz 153 0.597509 7 H py
136 -0.593627 6 H s 146 0.593643 7 H s
Vector 135 Occ=0.000000D+00 E= 3.502788D+00
MO Center= -3.3D-01, 4.7D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.373458 3 C s 68 -3.232989 3 C s
44 -3.134184 2 C px 14 -2.607835 1 C s
6 -2.217575 1 C s 166 -2.217788 9 H s
69 2.066771 3 C px 136 1.988101 6 H s
146 1.988093 7 H s 10 1.821867 1 C s
Vector 136 Occ=0.000000D+00 E= 3.505887D+00
MO Center= -7.8D-01, 4.9D-01, -6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.536609 1 C s 72 4.100208 3 C s
43 -3.691784 2 C s 40 2.841714 2 C px
68 -2.649374 3 C s 11 2.489614 1 C px
6 -2.407598 1 C s 166 2.085370 9 H s
14 2.007294 1 C s 46 1.893190 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.564672D+00
MO Center= -7.2D-01, 3.3D-01, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.617490 2 C dxy 12 1.492363 1 C py
25 1.222947 1 C dxy 55 1.176050 2 C dxz
13 1.085047 1 C pz 136 -1.066632 6 H s
146 1.066718 7 H s 48 -0.914433 2 C dxy
26 0.889291 1 C dxz 19 -0.758425 1 C dxy
Vector 138 Occ=0.000000D+00 E= 3.573450D+00
MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.336686 1 C s 72 -3.172475 3 C s
126 3.155617 5 H s 156 -3.126202 8 H s
64 2.790318 3 C s 44 2.503669 2 C px
9 2.034468 1 C pz 109 -1.936212 4 Cl s
10 1.923363 1 C s 43 1.873059 2 C s
Vector 139 Occ=0.000000D+00 E= 3.615584D+00
MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.943548 2 C s 68 -4.424341 3 C s
43 -4.240205 2 C s 72 3.127969 3 C s
42 -2.979761 2 C pz 53 2.646550 2 C dxx
6 -2.514027 1 C s 10 -2.393186 1 C s
24 -2.194660 1 C dxx 69 2.196957 3 C px
Vector 140 Occ=0.000000D+00 E= 3.621921D+00
MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.177989 6 H s 146 -3.177934 7 H s
8 -2.582692 1 C py 12 -1.893319 1 C py
9 -1.877962 1 C pz 13 -1.376683 1 C pz
153 -1.347931 7 H py 27 1.328387 1 C dyy
29 -1.328418 1 C dzz 144 -1.298655 6 H pz
Vector 141 Occ=0.000000D+00 E= 3.672223D+00
MO Center= -4.3D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -4.786128 8 H s 64 4.545897 3 C s
43 3.224873 2 C s 72 -3.177263 3 C s
166 -2.979320 9 H s 82 2.705865 3 C dxx
87 2.558712 3 C dzz 86 -2.349774 3 C dyz
126 -2.120146 5 H s 53 -2.100831 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.691189D+00
MO Center= 2.8D-02, 5.3D-01, -7.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.979263 2 C dxy 48 -0.761593 2 C dxy
56 0.737915 2 C dyy 58 -0.737922 2 C dzz
55 0.712053 2 C dxz 70 -0.673094 3 C py
50 -0.627661 2 C dyy 52 0.627662 2 C dzz
49 -0.553775 2 C dxz 25 0.536126 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.788006D+00
MO Center= -2.7D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.087086 2 C s 14 2.908045 1 C s
84 -2.614169 3 C dxz 156 2.530603 8 H s
72 2.045660 3 C s 83 1.900824 3 C dxy
67 1.693891 3 C pz 55 1.513012 2 C dxz
6 -1.474983 1 C s 26 1.479422 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.812260D+00
MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.718953 7 H pz 140 0.664540 6 H py
130 -0.588847 5 H py 154 -0.529337 7 H pz
143 -0.493551 6 H py 133 0.450513 5 H py
131 -0.428165 5 H pz 134 0.327576 5 H pz
141 -0.281485 6 H pz 41 0.196965 2 C py
Vector 145 Occ=0.000000D+00 E= 3.819500D+00
MO Center= -4.9D-01, 5.0D-01, -6.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.918166 1 C s 44 4.973117 2 C px
72 -3.436275 3 C s 28 -2.230336 1 C dyz
68 2.120743 3 C s 6 -2.056842 1 C s
40 -2.011894 2 C px 75 -1.876096 3 C pz
158 -1.797714 8 H s 156 1.783848 8 H s
Vector 146 Occ=0.000000D+00 E= 3.888574D+00
MO Center= -1.4D-02, 7.2D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.103753 2 C s 166 -3.782264 9 H s
72 -3.700886 3 C s 82 3.169248 3 C dxx
65 2.270206 3 C px 39 -1.874646 2 C s
55 -1.773230 2 C dxz 14 -1.656108 1 C s
40 1.534768 2 C px 64 1.396348 3 C s
Vector 147 Occ=0.000000D+00 E= 3.953872D+00
MO Center= -1.3D+00, 4.0D-01, -5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.678577 1 C dxy 139 0.625624 6 H px
149 -0.625627 7 H px 8 -0.551117 1 C py
160 0.528994 8 H py 26 0.493409 1 C dxz
19 -0.472181 1 C dxy 136 0.456671 6 H s
146 -0.456663 7 H s 142 -0.431522 6 H px
Vector 148 Occ=0.000000D+00 E= 3.976158D+00
MO Center= 7.5D-01, 8.7D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.777787 9 H py 173 -0.621241 9 H py
171 0.565548 9 H pz 160 0.458064 8 H py
174 -0.451719 9 H pz 77 -0.408189 3 C dxy
83 0.400963 3 C dxy 163 -0.377568 8 H py
70 0.370033 3 C py 161 0.333069 8 H pz
Vector 149 Occ=0.000000D+00 E= 4.008864D+00
MO Center= 2.1D-01, 9.2D-01, -1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.701902 3 C dxy 83 -0.691508 3 C dxy
160 0.604957 8 H py 163 -0.549463 8 H py
78 0.510370 3 C dxz 170 -0.505558 9 H py
84 -0.502808 3 C dxz 173 0.471771 9 H py
161 0.439878 8 H pz 164 -0.399530 8 H pz
Vector 150 Occ=0.000000D+00 E= 4.016194D+00
MO Center= -2.1D-01, 6.8D-01, -9.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.584324 3 C s 14 -2.564024 1 C s
46 1.793263 2 C pz 39 1.759492 2 C s
44 -1.363715 2 C px 45 -1.303924 2 C py
43 -1.161245 2 C s 109 -1.147550 4 Cl s
53 -1.012620 2 C dxx 68 -0.896332 3 C s
Vector 151 Occ=0.000000D+00 E= 4.051628D+00
MO Center= -1.2D+00, 3.7D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.726657 1 C s 39 -3.192317 2 C s
68 2.393937 3 C s 156 -1.487366 8 H s
40 -1.400823 2 C px 126 -1.397700 5 H s
11 -1.369915 1 C px 7 -1.224148 1 C px
72 -1.192755 3 C s 137 -1.152519 6 H s
Vector 152 Occ=0.000000D+00 E= 4.114192D+00
MO Center= -1.9D+00, 4.3D-01, -6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.775168 1 C py 130 0.771393 5 H py
133 -0.765264 5 H py 13 0.563647 1 C pz
131 0.560896 5 H pz 134 -0.556438 5 H pz
8 -0.514855 1 C py 27 0.498595 1 C dyy
29 -0.498604 1 C dzz 19 0.488502 1 C dxy
Vector 153 Occ=0.000000D+00 E= 4.145887D+00
MO Center= -1.6D+00, 9.7D-02, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.895498 3 C s 39 1.794627 2 C s
14 -1.177952 1 C s 28 -1.153197 1 C dyz
82 1.055521 3 C dxx 55 -1.047230 2 C dxz
71 -1.037030 3 C pz 42 -0.974585 2 C pz
13 0.925455 1 C pz 40 0.845391 2 C px
Vector 154 Occ=0.000000D+00 E= 4.159617D+00
MO Center= -1.4D-01, 6.9D-01, -9.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.876613 2 C s 68 -3.062098 3 C s
55 2.085156 2 C dxz 54 -1.516163 2 C dxy
166 1.457840 9 H s 14 1.431322 1 C s
82 -1.379224 3 C dxx 72 -1.249581 3 C s
69 1.233053 3 C px 57 -1.119895 2 C dyz
Vector 155 Occ=0.000000D+00 E= 4.182738D+00
MO Center= -6.8D-01, 6.5D-01, -9.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.353487 3 C s 64 -2.733256 3 C s
82 -2.740974 3 C dxx 39 -2.570370 2 C s
166 2.183717 9 H s 57 -2.113943 2 C dyz
14 -1.689234 1 C s 43 1.529759 2 C s
58 1.520872 2 C dzz 156 1.377434 8 H s
Vector 156 Occ=0.000000D+00 E= 4.261029D+00
MO Center= -1.3D+00, 2.5D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.505855 2 C s 10 3.283888 1 C s
93 -2.497013 4 Cl s 68 2.156422 3 C s
166 -1.968075 9 H s 82 1.662612 3 C dxx
11 1.544722 1 C px 42 1.480057 2 C pz
57 1.397110 2 C dyz 72 1.392255 3 C s
Vector 157 Occ=0.000000D+00 E= 4.480397D+00
MO Center= -2.6D-01, 5.6D-01, -7.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.722776 2 C s 72 4.474341 3 C s
14 4.393365 1 C s 68 -3.470158 3 C s
109 -3.350935 4 Cl s 39 3.203981 2 C s
93 2.448804 4 Cl s 46 2.430098 2 C pz
156 2.050938 8 H s 10 1.783660 1 C s
Vector 158 Occ=0.000000D+00 E= 4.593916D+00
MO Center= 6.0D-01, -3.5D-01, 4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.117352 4 Cl s 92 6.323022 4 Cl s
14 6.086635 1 C s 109 -5.719305 4 Cl s
119 -3.993231 4 Cl dxx 122 -3.884083 4 Cl dyy
124 -3.860946 4 Cl dzz 91 -3.431755 4 Cl s
44 3.005887 2 C px 116 -2.952665 4 Cl dyy
Vector 159 Occ=0.000000D+00 E= 4.771090D+00
MO Center= -5.8D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.418744 4 Cl s 14 -2.762318 1 C s
109 -2.743760 4 Cl s 6 -2.506313 1 C s
43 2.497965 2 C s 53 2.507886 2 C dxx
64 -2.315144 3 C s 166 2.272756 9 H s
82 -2.259791 3 C dxx 35 2.224541 2 C s
Vector 160 Occ=0.000000D+00 E= 5.067748D+00
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.200814 1 C s 44 3.347305 2 C px
109 -2.283814 4 Cl s 72 -2.227151 3 C s
73 -1.680470 3 C px 167 1.365708 9 H s
65 1.334217 3 C px 93 1.300652 4 Cl s
75 -1.218896 3 C pz 157 -1.119942 8 H s
Vector 161 Occ=0.000000D+00 E= 5.071445D+00
MO Center= -1.8D+00, 1.2D-02, -1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.168549 1 C py 136 -0.876950 6 H s
146 0.876934 7 H s 150 0.860631 7 H py
9 0.849716 1 C pz 141 0.798810 6 H pz
19 -0.735581 1 C dxy 21 -0.599761 1 C dyy
23 0.599765 1 C dzz 20 -0.534879 1 C dxz
Vector 162 Occ=0.000000D+00 E= 5.105631D+00
MO Center= -7.5D-03, 7.2D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.696269 2 C s 14 -2.882349 1 C s
36 2.039034 2 C px 67 -1.979106 3 C pz
39 -1.942592 2 C s 44 -1.947828 2 C px
35 1.737785 2 C s 72 -1.622626 3 C s
38 -1.532273 2 C pz 84 1.461753 3 C dxz
Vector 163 Occ=0.000000D+00 E= 5.209285D+00
MO Center= -1.4D+00, 4.8D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.722122 2 C s 14 -1.863761 1 C s
55 -1.842404 2 C dxz 57 1.515679 2 C dyz
82 1.514878 3 C dxx 126 -1.397445 5 H s
44 -1.362940 2 C px 9 -1.340534 1 C pz
54 1.339651 2 C dxy 39 -1.317501 2 C s
Vector 164 Occ=0.000000D+00 E= 8.661206D+00
MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.850902 2 C s 39 -5.118871 2 C s
64 -5.083963 3 C s 35 -4.770965 2 C s
72 -3.407500 3 C s 14 -3.302110 1 C s
68 -3.020059 3 C s 47 2.376284 2 C dxx
50 2.364575 2 C dyy 52 2.354919 2 C dzz
Vector 165 Occ=0.000000D+00 E= 8.848962D+00
MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.427017 1 C s 6 6.471138 1 C s
14 3.635174 1 C s 21 -3.114298 1 C dyy
23 -3.110553 1 C dzz 18 -3.074216 1 C dxx
43 -2.893866 2 C s 29 -2.480368 1 C dzz
27 -2.440359 1 C dyy 24 -2.396330 1 C dxx
Vector 166 Occ=0.000000D+00 E= 8.969942D+00
MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.467511 2 C s 68 -6.158372 3 C s
64 -4.455287 3 C s 35 4.096914 2 C s
43 -3.303289 2 C s 72 3.072579 3 C s
10 -2.691069 1 C s 79 2.292021 3 C dyy
81 2.292536 3 C dzz 76 2.273946 3 C dxx
Vector 167 Occ=0.000000D+00 E= 1.440495D+01
MO Center= 6.6D-01, -6.6D-01, 9.1D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.257841 4 Cl s 92 4.880046 4 Cl s
90 -3.143838 4 Cl s 109 -3.040903 4 Cl s
113 -2.628552 4 Cl dxx 116 -2.631742 4 Cl dyy
118 -2.632250 4 Cl dzz 14 2.274609 1 C s
119 -2.083535 4 Cl dxx 122 -2.069329 4 Cl dyy
Vector 168 Occ=0.000000D+00 E= 2.596859D+01
MO Center= 6.6D-01, -6.6D-01, 9.1D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.789128 4 Cl py 95 2.764471 4 Cl py
99 2.028038 4 Cl pz 96 2.010109 4 Cl pz
101 -1.972594 4 Cl py 102 -1.434318 4 Cl pz
104 1.048690 4 Cl py 105 0.762526 4 Cl pz
107 -0.509341 4 Cl py 108 -0.370353 4 Cl pz
Vector 169 Occ=0.000000D+00 E= 2.625680D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.020852 3 C s 97 -3.094828 4 Cl px
94 -3.075621 4 Cl px 14 -2.920100 1 C s
43 -2.618663 2 C s 44 -2.386433 2 C px
100 2.238628 4 Cl px 46 1.805033 2 C pz
45 -1.312482 2 C py 103 -1.289809 4 Cl px
Vector 170 Occ=0.000000D+00 E= 2.745542D+01
MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.589778 4 Cl pz 99 2.576977 4 Cl pz
10 2.350611 1 C s 102 -2.062555 4 Cl pz
43 -1.879166 2 C s 95 -1.883088 4 Cl py
98 -1.873780 4 Cl py 105 1.675264 4 Cl pz
94 1.633188 4 Cl px 97 1.625319 4 Cl px
Vector 171 Occ=0.000000D+00 E= 3.477980D+01
MO Center= 1.8D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.388658 2 C s 64 -5.350866 3 C s
39 -4.850137 2 C s 68 -4.749647 3 C s
14 -4.057551 1 C s 60 3.330526 3 C s
35 -3.204781 2 C s 72 -2.808181 3 C s
31 2.727495 2 C s 6 -2.114830 1 C s
Vector 172 Occ=0.000000D+00 E= 3.551460D+01
MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.843398 1 C s 6 5.730970 1 C s
2 -4.390061 1 C s 14 3.056316 1 C s
29 -2.720619 1 C dzz 21 -2.690076 1 C dyy
23 -2.682048 1 C dzz 18 -2.643601 1 C dxx
24 -2.644287 1 C dxx 27 -2.631317 1 C dyy
Vector 173 Occ=0.000000D+00 E= 3.581188D+01
MO Center= 1.3D-01, 5.1D-01, -7.1D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.667165 2 C s 68 -6.816986 3 C s
43 -5.570737 2 C s 72 4.454012 3 C s
35 4.346687 2 C s 31 -3.602421 2 C s
64 -3.133698 3 C s 60 2.824193 3 C s
53 -2.498374 2 C dxx 56 -2.475955 2 C dyy
Vector 174 Occ=0.000000D+00 E= 2.213879D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.979043 4 Cl s 90 -1.765989 4 Cl s
88 -1.555286 4 Cl s 93 1.184519 4 Cl s
92 1.092160 4 Cl s 91 0.777108 4 Cl s
109 -0.701940 4 Cl s 113 -0.622576 4 Cl dxx
116 -0.623141 4 Cl dyy 118 -0.623235 4 Cl dzz
center of mass
--------------
x = 0.11258213 y = -0.08356642 z = 0.11492832
moments of inertia (a.u.)
------------------
315.196135352363 45.005936482517 -61.895945612056
45.005936482517 439.993174341482 144.618741603918
-61.895945612056 144.618741603918 346.257009028782
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.449603 -0.067939 -0.067939 -0.313725
1 0 1 0 0.305008 0.053753 0.053753 0.197502
1 0 0 1 -0.419472 -0.073943 -0.073943 -0.271587
2 2 0 0 -22.046806 -82.944865 -82.944865 143.842925
2 1 1 0 0.110133 10.737847 10.737847 -21.365561
2 1 0 1 -0.151462 -14.767591 -14.767591 29.383720
2 0 2 0 -24.117625 -43.632668 -43.632668 63.147710
2 0 1 1 -0.974149 39.132499 39.132499 -79.239147
2 0 0 2 -23.486224 -68.996808 -68.996808 114.507392
Line search:
step= 1.00 grad=-3.0D-04 hess= 1.2D-04 energy= -577.262000 mode=downhill
new step= 1.28 predicted energy= -577.262010
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 -1.62507805 0.20984962 -0.28860274
2 C 6.0000 -0.14358040 0.26484796 -0.36424057
3 C 6.0000 0.58697388 0.91163353 -1.25375385
4 Cl 17.0000 0.65476360 -0.65525045 0.90115583
5 H 1.0000 -2.06174594 0.79727238 -1.09647234
6 H 1.0000 -1.97645270 0.60329735 0.66728191
7 H 1.0000 -1.97645654 -0.82077162 -0.36819456
8 H 1.0000 0.09394122 1.47878518 -2.03374747
9 H 1.0000 1.66738927 0.89645577 -1.23288018
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 149.3868387518
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4014738736 0.2527850790 -0.3476084772
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Time after variat. SCF: 8.4
Time prior to 1st pass: 8.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620042672 -7.27D+02 8.25D-05 3.12D-05 8.6
d= 0,ls=0.0,diis 2 -577.2620072267 -2.96D-06 5.71D-05 1.17D-05 8.9
d= 0,ls=0.0,diis 3 -577.2620076755 -4.49D-07 2.09D-05 7.87D-06 9.2
d= 0,ls=0.0,diis 4 -577.2620086249 -9.49D-07 2.81D-06 1.55D-07 9.4
Total DFT energy = -577.262008624912
One electron energy = -1088.552619664988
Coulomb energy = 407.971284853617
Exchange-Corr. energy = -46.067512565376
Nuclear repulsion energy = 149.386838751836
Numeric. integr. density = 39.999996568775
Total iterative time = 1.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017279D+02
MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.653837 4 Cl s 88 0.411801 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.029825D+01
MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565135 2 C s 31 0.455225 2 C s
39 0.057769 2 C s 43 -0.051296 2 C s
72 0.028430 3 C s
Vector 3 Occ=2.000000D+00 E=-1.023574D+01
MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565107 1 C s 2 0.455032 1 C s
10 0.052074 1 C s 6 0.029609 1 C s
Vector 4 Occ=2.000000D+00 E=-1.022812D+01
MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564998 3 C s 60 0.455115 3 C s
68 0.049254 3 C s 64 0.031144 3 C s
Vector 5 Occ=2.000000D+00 E=-9.537394D+00
MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.609817 4 Cl s 90 0.503289 4 Cl s
89 -0.328081 4 Cl s 88 -0.121795 4 Cl s
Vector 6 Occ=2.000000D+00 E=-7.273879D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.886255 4 Cl pz 95 -0.644416 4 Cl py
94 0.560706 4 Cl px 99 0.237964 4 Cl pz
98 -0.173029 4 Cl py 97 0.150552 4 Cl px
102 0.039057 4 Cl pz 101 -0.028399 4 Cl py
Vector 7 Occ=2.000000D+00 E=-7.264932D+00
MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.996029 4 Cl py 96 0.724235 4 Cl pz
98 0.267369 4 Cl py 99 0.194410 4 Cl pz
101 0.042992 4 Cl py 102 0.031261 4 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.264434D+00
MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.096327 4 Cl px 96 -0.453731 4 Cl pz
95 0.329919 4 Cl py 97 0.294288 4 Cl px
99 -0.121797 4 Cl pz 98 0.088562 4 Cl py
100 0.047271 4 Cl px
Vector 9 Occ=2.000000D+00 E=-9.047736D-01
MO Center= 2.0D-01, -1.5D-01, 2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.508141 4 Cl s 35 0.299011 2 C s
91 -0.284708 4 Cl s 93 0.188055 4 Cl s
90 -0.154517 4 Cl s 6 0.131379 1 C s
64 0.131936 3 C s 109 0.129793 4 Cl s
14 -0.127026 1 C s 31 -0.106497 2 C s
Vector 10 Occ=2.000000D+00 E=-7.918875D-01
MO Center= -1.5D-01, 9.1D-02, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.464933 4 Cl s 91 -0.256656 4 Cl s
6 -0.235071 1 C s 64 -0.214929 3 C s
35 -0.207596 2 C s 93 0.190633 4 Cl s
90 -0.139345 4 Cl s 14 -0.137260 1 C s
109 0.122221 4 Cl s 2 0.088235 1 C s
Vector 11 Occ=2.000000D+00 E=-7.331405D-01
MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.332095 1 C s 64 -0.327134 3 C s
36 -0.123274 2 C px 2 -0.119837 1 C s
72 -0.120081 3 C s 60 0.114724 3 C s
10 0.100828 1 C s 68 -0.094945 3 C s
32 -0.085402 2 C px 1 -0.079846 1 C s
Vector 12 Occ=2.000000D+00 E=-5.666170D-01
MO Center= 2.8D-03, 3.9D-01, -5.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.338686 2 C s 64 -0.207629 3 C s
92 -0.198545 4 Cl s 93 -0.149753 4 Cl s
7 0.124950 1 C px 105 -0.124374 4 Cl pz
6 -0.119506 1 C s 91 0.113577 4 Cl s
156 -0.109430 8 H s 31 -0.104119 2 C s
Vector 13 Occ=2.000000D+00 E=-4.968589D-01
MO Center= 7.7D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.190588 3 C px 166 0.182218 9 H s
105 -0.157195 4 Cl pz 93 -0.147856 4 Cl s
61 0.138474 3 C px 92 -0.124424 4 Cl s
38 0.116410 2 C pz 104 0.114300 4 Cl py
165 0.112023 9 H s 9 0.106122 1 C pz
Vector 14 Occ=2.000000D+00 E=-4.726063D-01
MO Center= -3.6D-01, 5.6D-01, -7.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.233315 3 C s 36 0.177784 2 C px
67 0.172810 3 C pz 7 -0.164462 1 C px
156 -0.164804 8 H s 103 0.149378 4 Cl px
126 0.129082 5 H s 66 -0.125654 3 C py
32 0.122418 2 C px 63 0.121610 3 C pz
Vector 15 Occ=2.000000D+00 E=-4.538286D-01
MO Center= -1.3D+00, 8.4D-02, -1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.211538 1 C py 136 0.184456 6 H s
146 -0.184456 7 H s 9 0.153813 1 C pz
4 0.145343 1 C py 12 0.124175 1 C py
135 0.121493 6 H s 145 -0.121493 7 H s
37 0.120151 2 C py 5 0.105682 1 C pz
Vector 16 Occ=2.000000D+00 E=-4.082809D-01
MO Center= -1.0D+00, 3.4D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.198321 5 H s 9 0.195092 1 C pz
65 -0.148203 3 C px 8 -0.141856 1 C py
5 0.135620 1 C pz 166 -0.131069 9 H s
125 -0.127464 5 H s 136 0.126058 6 H s
146 0.126058 7 H s 13 0.120338 1 C pz
Vector 17 Occ=2.000000D+00 E=-3.889213D-01
MO Center= 1.6D-01, 3.3D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.238694 4 Cl pz 104 -0.173561 4 Cl py
156 -0.158913 8 H s 7 0.155615 1 C px
96 -0.153042 4 Cl pz 36 -0.149154 2 C px
14 0.143702 1 C s 65 0.144033 3 C px
166 0.129928 9 H s 102 0.113132 4 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.601388D-01
MO Center= 1.0D-01, -3.0D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.368895 4 Cl py 105 0.268233 4 Cl pz
95 -0.222012 4 Cl py 107 0.212513 4 Cl py
96 -0.161431 4 Cl pz 101 0.162084 4 Cl py
108 0.154523 4 Cl pz 102 0.117855 4 Cl pz
37 0.115011 2 C py 136 -0.104947 6 H s
Vector 19 Occ=2.000000D+00 E=-3.229619D-01
MO Center= 5.1D-01, -5.4D-01, 7.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.630882 3 C s 103 0.500887 4 Cl px
106 0.331144 4 Cl px 14 -0.313147 1 C s
94 -0.304355 4 Cl px 44 -0.265987 2 C px
43 -0.247127 2 C s 100 0.226677 4 Cl px
46 0.207284 2 C pz 105 -0.192506 4 Cl pz
Vector 20 Occ=2.000000D+00 E=-2.705801D-01
MO Center= 3.1D-01, 2.7D-01, -3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.264001 4 Cl py 66 -0.215169 3 C py
105 0.191961 4 Cl pz 107 0.189853 4 Cl py
70 -0.186338 3 C py 37 -0.175386 2 C py
67 -0.156455 3 C pz 95 -0.156411 4 Cl py
41 -0.144640 2 C py 62 -0.138063 3 C py
Vector 21 Occ=0.000000D+00 E=-7.143022D-03
MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.692400 2 C py 74 -0.608122 3 C py
46 0.503468 2 C pz 138 -0.484232 6 H s
148 0.484239 7 H s 75 -0.442172 3 C pz
41 0.362775 2 C py 70 -0.285834 3 C py
42 0.263782 2 C pz 37 0.240525 2 C py
Vector 22 Occ=0.000000D+00 E=-4.032866D-04
MO Center= -1.4D+00, 7.1D-01, -9.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.335523 1 C s 43 -4.184852 2 C s
72 1.851032 3 C s 158 -1.310197 8 H s
128 -1.198724 5 H s 44 1.122354 2 C px
138 -1.015292 6 H s 148 -1.015289 7 H s
15 0.582172 1 C px 168 -0.549714 9 H s
Vector 23 Occ=0.000000D+00 E= 2.166977D-02
MO Center= -7.4D-01, 1.9D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.664256 2 C s 158 2.323753 8 H s
72 -2.280494 3 C s 109 -1.920652 4 Cl s
138 -1.516799 6 H s 148 -1.516798 7 H s
14 1.443033 1 C s 73 1.205515 3 C px
168 -1.184635 9 H s 128 0.841269 5 H s
Vector 24 Occ=0.000000D+00 E= 2.541657D-02
MO Center= 1.1D+00, 8.8D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.043449 1 C s 168 3.611219 9 H s
72 -3.434145 3 C s 44 3.063124 2 C px
109 -2.139528 4 Cl s 73 -1.932303 3 C px
43 -1.783811 2 C s 128 -1.471195 5 H s
46 1.004211 2 C pz 15 0.893556 1 C px
Vector 25 Occ=0.000000D+00 E= 3.425474D-02
MO Center= 3.2D-01, -1.5D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.137346 1 C s 109 -7.187236 4 Cl s
44 6.407506 2 C px 43 -5.817758 2 C s
46 4.467856 2 C pz 72 4.374962 3 C s
73 -4.142742 3 C px 158 -3.643312 8 H s
45 -3.248682 2 C py 168 2.852581 9 H s
Vector 26 Occ=0.000000D+00 E= 4.798893D-02
MO Center= -2.1D+00, -3.5D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.465680 6 H s 148 -3.465692 7 H s
16 -1.066191 1 C py 17 -0.775232 1 C pz
45 0.314918 2 C py 46 0.228917 2 C pz
137 -0.213502 6 H s 147 0.213495 7 H s
70 -0.143983 3 C py 41 0.115133 2 C py
Vector 27 Occ=0.000000D+00 E= 5.649055D-02
MO Center= -7.6D-01, 7.9D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.132691 2 C s 14 -5.944958 1 C s
158 -4.516963 8 H s 128 4.104688 5 H s
168 3.753883 9 H s 72 -3.038856 3 C s
15 -1.886065 1 C px 75 -1.705693 3 C pz
73 -1.548904 3 C px 17 1.412711 1 C pz
Vector 28 Occ=0.000000D+00 E= 6.277524D-02
MO Center= -6.9D-01, 6.9D-01, -9.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.334522 2 C s 72 -15.938998 3 C s
14 -11.093295 1 C s 46 -6.303435 2 C pz
109 5.865857 4 Cl s 45 4.583366 2 C py
73 4.231059 3 C px 15 -3.403460 1 C px
44 -3.162979 2 C px 128 -2.358530 5 H s
Vector 29 Occ=0.000000D+00 E= 8.537410D-02
MO Center= -8.6D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.861457 3 C s 46 5.655993 2 C pz
14 -4.777237 1 C s 109 -4.313330 4 Cl s
45 -4.112605 2 C py 128 -3.501169 5 H s
17 -3.282607 1 C pz 44 -2.707892 2 C px
16 2.386858 1 C py 73 -1.853496 3 C px
Vector 30 Occ=0.000000D+00 E= 8.902434D-02
MO Center= -3.8D-01, 9.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.529077 6 H s 148 -2.529086 7 H s
16 -2.048249 1 C py 17 -1.489312 1 C pz
74 -1.199756 3 C py 45 1.165462 2 C py
75 -0.872429 3 C pz 46 0.847349 2 C pz
137 0.756846 6 H s 147 -0.756851 7 H s
Vector 31 Occ=0.000000D+00 E= 9.776751D-02
MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.579993 1 C py 17 1.148841 1 C pz
111 -1.007102 4 Cl py 112 -0.732289 4 Cl pz
138 -0.671496 6 H s 148 0.671503 7 H s
45 -0.528042 2 C py 137 -0.500223 6 H s
147 0.500224 7 H s 107 0.486700 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.094399D-01
MO Center= 2.3D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.282479 1 C s 72 -18.123804 3 C s
44 15.828158 2 C px 43 -9.798405 2 C s
15 7.583229 1 C px 158 -7.539597 8 H s
75 -5.944615 3 C pz 46 -5.474037 2 C pz
168 4.649748 9 H s 74 4.322469 3 C py
Vector 33 Occ=0.000000D+00 E= 1.148553D-01
MO Center= -3.2D-01, 2.1D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.074169 2 C s 72 -27.760212 3 C s
44 9.171295 2 C px 75 -6.021843 3 C pz
128 5.045119 5 H s 46 -4.663721 2 C pz
109 -4.540609 4 Cl s 74 4.378627 3 C py
73 4.334146 3 C px 45 3.391108 2 C py
Vector 34 Occ=0.000000D+00 E= 1.294530D-01
MO Center= -1.7D+00, 1.8D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.213220 1 C s 44 5.533417 2 C px
109 -3.967860 4 Cl s 138 -3.710347 6 H s
148 -3.710402 7 H s 168 -2.256898 9 H s
75 -2.152805 3 C pz 128 -1.793802 5 H s
46 1.560905 2 C pz 74 1.565357 3 C py
Vector 35 Occ=0.000000D+00 E= 1.348716D-01
MO Center= -2.8D-01, 8.8D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.808589 6 H s 148 -4.808574 7 H s
16 -3.996250 1 C py 17 -2.905723 1 C pz
45 1.468457 2 C py 111 -1.437566 4 Cl py
137 1.225518 6 H s 147 -1.225519 7 H s
46 1.067628 2 C pz 112 -1.045314 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.394891D-01
MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.347997 1 C s 72 -13.145291 3 C s
15 5.052493 1 C px 44 3.932269 2 C px
73 2.927296 3 C px 75 -2.635414 3 C pz
46 -2.005059 2 C pz 74 1.916275 3 C py
68 1.601182 3 C s 43 -1.589839 2 C s
Vector 37 Occ=0.000000D+00 E= 1.511295D-01
MO Center= 1.3D+00, 5.5D-01, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.698173 3 C s 14 -11.501496 1 C s
44 -11.480553 2 C px 43 -10.881102 2 C s
109 9.763915 4 Cl s 168 -7.383695 9 H s
73 5.946373 3 C px 75 5.538793 3 C pz
46 -4.608083 2 C pz 74 -4.027383 3 C py
Vector 38 Occ=0.000000D+00 E= 1.551859D-01
MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.129895 8 H s 44 -5.332180 2 C px
72 -4.715287 3 C s 75 4.725583 3 C pz
43 3.972383 2 C s 74 -3.436060 3 C py
46 -3.200086 2 C pz 14 -3.122724 1 C s
15 -2.334854 1 C px 45 2.326808 2 C py
Vector 39 Occ=0.000000D+00 E= 1.584076D-01
MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.763831 2 C py 46 3.464379 2 C pz
74 -2.075350 3 C py 75 -1.509036 3 C pz
111 -1.474754 4 Cl py 16 -1.264090 1 C py
112 -1.072170 4 Cl pz 138 -0.997420 6 H s
148 0.997509 7 H s 17 -0.919416 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.590653D-01
MO Center= -2.8D-01, 3.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.467901 3 C px 14 -8.396674 1 C s
43 8.366645 2 C s 44 -7.877568 2 C px
168 -7.291369 9 H s 109 7.193005 4 Cl s
72 -6.882333 3 C s 46 -6.171407 2 C pz
128 5.938940 5 H s 45 4.487745 2 C py
Vector 41 Occ=0.000000D+00 E= 1.680018D-01
MO Center= -3.9D-01, 4.9D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.029240 2 C s 72 -20.244120 3 C s
128 9.313267 5 H s 158 -9.124259 8 H s
44 8.288284 2 C px 75 -7.439285 3 C pz
46 -6.707771 2 C pz 17 5.657902 1 C pz
74 5.409265 3 C py 45 4.877394 2 C py
Vector 42 Occ=0.000000D+00 E= 1.866688D-01
MO Center= -8.7D-01, 6.8D-01, -9.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.234018 3 C s 43 -24.937164 2 C s
46 7.621088 2 C pz 44 -7.048207 2 C px
45 -5.541470 2 C py 75 4.061871 3 C pz
128 -3.485780 5 H s 74 -2.953478 3 C py
168 -2.391864 9 H s 157 -2.248764 8 H s
Vector 43 Occ=0.000000D+00 E= 1.911218D-01
MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.028000 6 H s 148 -4.027978 7 H s
16 -2.265371 1 C py 45 2.109598 2 C py
137 -2.034280 6 H s 147 2.034264 7 H s
17 -1.647147 1 C pz 46 1.533620 2 C pz
12 1.478045 1 C py 13 1.074740 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.025347D-01
MO Center= -7.6D-01, 4.3D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -61.963063 2 C s 14 57.174728 1 C s
72 30.884897 3 C s 44 24.973976 2 C px
109 -21.993529 4 Cl s 46 16.704701 2 C pz
15 13.164486 1 C px 45 -12.146336 2 C py
73 -11.514415 3 C px 158 -5.424074 8 H s
Vector 45 Occ=0.000000D+00 E= 2.227383D-01
MO Center= 3.8D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 100.905307 3 C s 14 -68.714133 1 C s
44 -45.998998 2 C px 43 -29.864986 2 C s
46 29.290365 2 C pz 45 -21.297702 2 C py
75 17.605758 3 C pz 15 -16.898125 1 C px
74 -12.801550 3 C py 73 -10.248894 3 C px
Vector 46 Occ=0.000000D+00 E= 2.370092D-01
MO Center= 1.8D-02, 3.8D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 65.867159 3 C s 43 -44.522724 2 C s
44 -32.168355 2 C px 14 -27.876622 1 C s
75 13.772435 3 C pz 109 13.485002 4 Cl s
74 -10.014251 3 C py 46 9.897113 2 C pz
15 -7.975518 1 C px 45 -7.196432 2 C py
Vector 47 Occ=0.000000D+00 E= 2.457674D-01
MO Center= -7.3D-02, 1.1D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.669878 2 C s 109 -20.391694 4 Cl s
72 -11.662879 3 C s 44 6.169058 2 C px
112 4.686245 4 Cl pz 73 4.147955 3 C px
158 3.860471 8 H s 93 3.741043 4 Cl s
111 -3.407475 4 Cl py 46 3.380729 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.984744D-01
MO Center= -1.4D+00, 2.6D-02, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.908121 1 C s 109 -11.410636 4 Cl s
10 5.977270 1 C s 46 5.966710 2 C pz
72 5.631854 3 C s 137 -5.315321 6 H s
147 -5.315321 7 H s 39 -4.349303 2 C s
45 -4.338514 2 C py 127 -3.582710 5 H s
Vector 49 Occ=0.000000D+00 E= 3.411360D-01
MO Center= 1.2D-01, 3.1D-01, -4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.600704 1 C s 44 13.425228 2 C px
109 -9.106435 4 Cl s 43 -9.038558 2 C s
73 -8.750850 3 C px 46 5.661330 2 C pz
10 5.269854 1 C s 168 4.548670 9 H s
75 -4.191307 3 C pz 40 4.117938 2 C px
Vector 50 Occ=0.000000D+00 E= 3.574575D-01
MO Center= 2.3D-01, 7.1D-01, -9.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.285199 1 C s 44 24.276227 2 C px
109 -12.191993 4 Cl s 72 -10.825450 3 C s
39 -9.238607 2 C s 73 -9.130368 3 C px
75 -9.137468 3 C pz 158 -8.981252 8 H s
68 6.927944 3 C s 74 6.644065 3 C py
Vector 51 Occ=0.000000D+00 E= 4.129494D-01
MO Center= -3.8D-01, -1.4D-01, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.716467 1 C py 137 -1.561571 6 H s
147 1.561418 7 H s 17 1.248115 1 C pz
138 -1.161841 6 H s 148 1.161751 7 H s
136 0.698261 6 H s 146 -0.698226 7 H s
45 -0.606064 2 C py 120 0.494479 4 Cl dxy
Vector 52 Occ=0.000000D+00 E= 4.150470D-01
MO Center= 1.0D-01, 2.1D-01, -2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.400155 3 C s 14 -24.259650 1 C s
44 -17.712850 2 C px 43 -10.250947 2 C s
68 9.753865 3 C s 46 9.625466 2 C pz
45 -6.998933 2 C py 10 -5.525445 1 C s
75 4.084125 3 C pz 15 -3.552242 1 C px
Vector 53 Occ=0.000000D+00 E= 4.192363D-01
MO Center= 3.3D-01, -1.3D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.111571 3 C s 43 -6.789452 2 C s
44 -5.049720 2 C px 158 4.446061 8 H s
73 4.356337 3 C px 168 -4.325958 9 H s
93 -4.168181 4 Cl s 75 4.066200 3 C pz
10 3.635081 1 C s 46 3.530587 2 C pz
Vector 54 Occ=0.000000D+00 E= 4.311913D-01
MO Center= -1.2D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.981018 2 C s 72 -22.804803 3 C s
14 -14.408750 1 C s 46 -8.051911 2 C pz
39 -5.892530 2 C s 45 5.854718 2 C py
73 5.752781 3 C px 109 5.675779 4 Cl s
44 -2.562774 2 C px 35 2.454934 2 C s
Vector 55 Occ=0.000000D+00 E= 4.482031D-01
MO Center= -1.0D+00, 4.7D-02, -6.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.093381 1 C py 17 1.522294 1 C pz
138 -1.441768 6 H s 148 1.441667 7 H s
137 -1.337556 6 H s 147 1.337634 7 H s
45 -1.103004 2 C py 46 -0.802276 2 C pz
136 0.700392 6 H s 146 -0.700411 7 H s
Vector 56 Occ=0.000000D+00 E= 4.513145D-01
MO Center= 2.9D-01, -3.9D-01, 5.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.008763 4 Cl py 111 -0.947974 4 Cl py
108 0.733486 4 Cl pz 112 -0.689291 4 Cl pz
45 0.646302 2 C py 120 0.519294 4 Cl dxy
136 0.493319 6 H s 146 -0.493319 7 H s
46 0.469956 2 C pz 12 -0.389665 1 C py
Vector 57 Occ=0.000000D+00 E= 4.513405D-01
MO Center= -3.4D-01, 2.2D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.089971 2 C s 14 14.935394 1 C s
10 9.820849 1 C s 44 5.892632 2 C px
46 4.129243 2 C pz 109 -3.993957 4 Cl s
72 3.188934 3 C s 45 -3.002536 2 C py
6 -2.966103 1 C s 128 -2.899665 5 H s
Vector 58 Occ=0.000000D+00 E= 4.772507D-01
MO Center= -1.2D-01, 1.9D-01, -2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.697019 1 C s 43 -11.339382 2 C s
44 11.023024 2 C px 39 8.451070 2 C s
72 -7.108031 3 C s 10 -6.519425 1 C s
109 -5.832211 4 Cl s 15 4.661196 1 C px
35 -2.791803 2 C s 6 2.242123 1 C s
Vector 59 Occ=0.000000D+00 E= 4.841754D-01
MO Center= 3.7D-01, -2.1D-01, 2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.365878 4 Cl py 108 0.993208 4 Cl pz
137 0.835094 6 H s 147 -0.835070 7 H s
111 -0.799840 4 Cl py 104 -0.649876 4 Cl py
112 -0.581563 4 Cl pz 105 -0.472547 4 Cl pz
70 0.409375 3 C py 138 0.401680 6 H s
Vector 60 Occ=0.000000D+00 E= 4.900341D-01
MO Center= 4.1D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.704334 2 C s 72 -12.681352 3 C s
14 -7.211386 1 C s 109 -5.547900 4 Cl s
168 4.928854 9 H s 73 -3.734302 3 C px
44 3.156636 2 C px 39 2.687641 2 C s
75 -2.648173 3 C pz 167 2.474394 9 H s
Vector 61 Occ=0.000000D+00 E= 5.117728D-01
MO Center= -2.1D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.667462 1 C s 43 -7.785762 2 C s
44 7.074567 2 C px 15 3.507392 1 C px
10 3.215351 1 C s 158 -3.080343 8 H s
68 -3.003602 3 C s 128 2.772323 5 H s
109 -2.642539 4 Cl s 167 -1.913828 9 H s
Vector 62 Occ=0.000000D+00 E= 5.366136D-01
MO Center= -5.5D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -27.279410 3 C s 43 25.668263 2 C s
14 -10.019067 1 C s 46 -9.909819 2 C pz
109 9.866893 4 Cl s 39 -8.891897 2 C s
45 7.205661 2 C py 73 5.111601 3 C px
68 4.068237 3 C s 128 3.955230 5 H s
Vector 63 Occ=0.000000D+00 E= 5.459280D-01
MO Center= 4.0D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.643752 2 C s 14 -15.128601 1 C s
68 -10.945347 3 C s 44 -6.143153 2 C px
10 -5.988209 1 C s 72 -4.731318 3 C s
15 -3.884335 1 C px 64 3.886426 3 C s
73 3.780056 3 C px 46 -3.315613 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.463487D-01
MO Center= -1.0D-01, 4.8D-01, -6.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.828646 2 C py 16 -0.778877 1 C py
138 0.766421 6 H s 148 -0.766564 7 H s
12 0.749548 1 C py 46 0.601725 2 C pz
70 -0.602098 3 C py 111 -0.604348 4 Cl py
17 -0.566102 1 C pz 13 0.545090 1 C pz
Vector 65 Occ=0.000000D+00 E= 5.603999D-01
MO Center= -1.3D+00, 1.5D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.988525 6 H s 148 -2.988561 7 H s
12 2.789545 1 C py 137 -2.231711 6 H s
147 2.231806 7 H s 13 2.028332 1 C pz
16 -1.585925 1 C py 17 -1.153187 1 C pz
136 -0.925554 6 H s 146 0.925565 7 H s
Vector 66 Occ=0.000000D+00 E= 5.711172D-01
MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.749260 1 C s 39 8.097464 2 C s
44 7.696221 2 C px 68 -6.669271 3 C s
10 6.410545 1 C s 43 -5.866286 2 C s
15 4.377905 1 C px 109 -3.644294 4 Cl s
11 -2.934240 1 C px 72 -2.753614 3 C s
Vector 67 Occ=0.000000D+00 E= 5.830157D-01
MO Center= -9.4D-01, 5.6D-01, -7.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.530699 3 C s 43 -25.761177 2 C s
46 9.423677 2 C pz 10 9.102571 1 C s
45 -6.852160 2 C py 14 5.935496 1 C s
109 -5.588811 4 Cl s 127 -4.784080 5 H s
73 -3.995760 3 C px 75 3.301247 3 C pz
Vector 68 Occ=0.000000D+00 E= 5.934759D-01
MO Center= 6.7D-01, 6.2D-01, -8.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.320521 3 C py 138 -1.088770 6 H s
148 1.088781 7 H s 71 0.960161 3 C pz
74 -0.904614 3 C py 41 -0.736425 2 C py
16 0.721582 1 C py 75 -0.657813 3 C pz
45 0.601377 2 C py 42 -0.535484 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.285804D-01
MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.542871 1 C py 137 -1.317195 6 H s
147 1.317141 7 H s 45 -1.150814 2 C py
13 1.121853 1 C pz 46 -0.836637 2 C pz
138 0.804559 6 H s 148 -0.804580 7 H s
41 0.653433 2 C py 136 -0.625839 6 H s
Vector 70 Occ=0.000000D+00 E= 6.329847D-01
MO Center= -6.1D-01, 9.2D-02, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.215185 4 Cl s 93 -7.318128 4 Cl s
10 6.325352 1 C s 44 -5.491563 2 C px
39 -4.838329 2 C s 46 -3.983212 2 C pz
72 -3.721835 3 C s 45 2.896278 2 C py
137 -2.896019 6 H s 147 -2.896008 7 H s
Vector 71 Occ=0.000000D+00 E= 6.520515D-01
MO Center= -6.2D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.939687 4 Cl s 39 12.576601 2 C s
10 -12.322572 1 C s 14 -10.593204 1 C s
93 -9.307080 4 Cl s 43 -7.104275 2 C s
46 -6.869619 2 C pz 45 4.995039 2 C py
137 3.753416 6 H s 147 3.753436 7 H s
Vector 72 Occ=0.000000D+00 E= 6.795774D-01
MO Center= 5.1D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.535845 1 C s 44 21.213271 2 C px
109 -15.598277 4 Cl s 43 -14.359543 2 C s
73 -12.559559 3 C px 46 9.222484 2 C pz
10 9.168437 1 C s 45 -6.706136 2 C py
167 6.540595 9 H s 158 -6.477104 8 H s
Vector 73 Occ=0.000000D+00 E= 6.801167D-01
MO Center= 3.3D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.789418 2 C py 41 1.738751 2 C py
12 -1.559165 1 C py 46 -1.302463 2 C pz
42 1.264208 2 C pz 13 -1.133551 1 C pz
16 1.008541 1 C py 17 0.733517 1 C pz
138 -0.713533 6 H s 148 0.713652 7 H s
Vector 74 Occ=0.000000D+00 E= 7.205606D-01
MO Center= -4.3D-01, 4.1D-01, -5.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.614615 1 C s 72 -19.099161 3 C s
44 16.588178 2 C px 68 9.661897 3 C s
109 -8.008564 4 Cl s 15 6.835576 1 C px
10 -6.673837 1 C s 75 -5.323741 3 C pz
39 -4.821967 2 C s 40 -4.737666 2 C px
Vector 75 Occ=0.000000D+00 E= 7.394989D-01
MO Center= 1.4D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.525324 2 C s 72 -20.305411 3 C s
39 -17.632910 2 C s 68 13.417715 3 C s
75 -4.776765 3 C pz 71 4.617844 3 C pz
44 4.577764 2 C px 46 -4.566612 2 C pz
42 4.520066 2 C pz 14 -4.475935 1 C s
Vector 76 Occ=0.000000D+00 E= 7.774807D-01
MO Center= -4.1D-01, 2.9D-02, -4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.635421 3 C s 43 -10.649567 2 C s
39 8.776335 2 C s 44 -7.014705 2 C px
10 -6.154442 1 C s 68 -4.388193 3 C s
69 3.470091 3 C px 109 2.903255 4 Cl s
14 -2.681426 1 C s 75 2.333472 3 C pz
Vector 77 Occ=0.000000D+00 E= 8.119062D-01
MO Center= -2.2D-01, -1.6D-02, 2.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.034699 1 C s 72 -16.028089 3 C s
44 11.044612 2 C px 10 -7.170596 1 C s
68 4.703091 3 C s 15 4.586748 1 C px
40 -3.939816 2 C px 46 -3.941166 2 C pz
75 -3.565330 3 C pz 42 3.341577 2 C pz
Vector 78 Occ=0.000000D+00 E= 8.514251D-01
MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.742217 2 C py 154 0.709396 7 H pz
143 0.633283 6 H py 42 0.539723 2 C pz
45 -0.460736 2 C py 83 0.443345 3 C dxy
133 -0.413394 5 H py 70 -0.374797 3 C py
144 -0.346941 6 H pz 46 -0.335076 2 C pz
Vector 79 Occ=0.000000D+00 E= 8.993185D-01
MO Center= 4.5D-01, 7.2D-01, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.847310 1 C s 40 -5.372330 2 C px
68 4.741534 3 C s 72 -4.655047 3 C s
69 3.538621 3 C px 44 2.954304 2 C px
93 -2.934774 4 Cl s 71 2.870014 3 C pz
166 -2.214091 9 H s 70 -2.086851 3 C py
Vector 80 Occ=0.000000D+00 E= 9.136143D-01
MO Center= -4.3D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.548970 4 Cl py 25 0.544568 1 C dxy
83 -0.540901 3 C dxy 133 -0.522427 5 H py
136 0.523810 6 H s 146 -0.523822 7 H s
137 -0.513209 6 H s 147 0.513214 7 H s
41 -0.491973 2 C py 173 0.424398 9 H py
Vector 81 Occ=0.000000D+00 E= 9.353904D-01
MO Center= 1.6D-01, 5.5D-01, -7.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.729450 3 C s 10 10.303669 1 C s
43 -8.621834 2 C s 40 7.840644 2 C px
46 4.991945 2 C pz 44 -4.804250 2 C px
68 -4.586293 3 C s 45 -3.629769 2 C py
11 3.457174 1 C px 14 -3.413109 1 C s
Vector 82 Occ=0.000000D+00 E= 9.419027D-01
MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.728717 2 C py 70 -1.306415 3 C py
42 1.256959 2 C pz 71 -0.949891 3 C pz
12 -0.794450 1 C py 13 -0.577644 1 C pz
173 0.527002 9 H py 45 -0.503213 2 C py
85 0.458174 3 C dyy 87 -0.458172 3 C dzz
Vector 83 Occ=0.000000D+00 E= 9.563684D-01
MO Center= 1.5D-01, -1.1D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.960883 4 Cl s 10 -8.750195 1 C s
14 -6.393112 1 C s 42 -5.944127 2 C pz
40 -5.100273 2 C px 43 4.957267 2 C s
68 -4.637156 3 C s 41 4.322092 2 C py
92 -4.020525 4 Cl s 69 3.753359 3 C px
Vector 84 Occ=0.000000D+00 E= 1.011156D+00
MO Center= 1.1D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.926590 8 H py 70 0.906803 3 C py
136 -0.821710 6 H s 146 0.821709 7 H s
12 0.789279 1 C py 164 -0.673741 8 H pz
71 0.659340 3 C pz 173 -0.615249 9 H py
13 0.573912 1 C pz 27 -0.544100 1 C dyy
Vector 85 Occ=0.000000D+00 E= 1.027338D+00
MO Center= -2.4D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.510303 3 C s 39 -8.378874 2 C s
68 4.823760 3 C s 42 3.535468 2 C pz
43 -3.403086 2 C s 46 3.088781 2 C pz
10 2.717731 1 C s 41 -2.570722 2 C py
109 -2.474280 4 Cl s 69 -2.351821 3 C px
Vector 86 Occ=0.000000D+00 E= 1.093895D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.825701 1 C s 72 -7.195665 3 C s
39 -6.612901 2 C s 14 5.812472 1 C s
44 3.617854 2 C px 43 3.271388 2 C s
40 3.034364 2 C px 126 2.273698 5 H s
35 2.121185 2 C s 6 -2.063231 1 C s
Vector 87 Occ=0.000000D+00 E= 1.107420D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.253844 1 C py 136 -1.949904 6 H s
146 1.949908 7 H s 13 1.638790 1 C pz
16 -1.214584 1 C py 41 -1.093113 2 C py
83 -1.019477 3 C dxy 138 1.007602 6 H s
148 -1.007607 7 H s 17 -0.883125 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.118192D+00
MO Center= -9.5D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.471391 3 C s 43 -11.889816 2 C s
46 5.573345 2 C pz 39 5.460545 2 C s
44 -4.386202 2 C px 45 -4.052493 2 C py
68 3.518479 3 C s 10 -3.065247 1 C s
13 2.950879 1 C pz 42 -2.965456 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.163410D+00
MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.242964 1 C py 13 1.630949 1 C pz
25 1.224772 1 C dxy 83 1.147378 3 C dxy
137 -0.941317 6 H s 147 0.941347 7 H s
26 0.890577 1 C dxz 41 -0.871083 2 C py
84 0.834288 3 C dxz 54 0.814737 2 C dxy
Vector 90 Occ=0.000000D+00 E= 1.179988D+00
MO Center= -6.3D-01, 4.4D-01, -6.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.418532 1 C s 43 -12.885599 2 C s
10 7.623267 1 C s 44 7.382723 2 C px
109 -3.768601 4 Cl s 72 3.308092 3 C s
11 2.791926 1 C px 15 2.781159 1 C px
39 -2.395602 2 C s 35 -2.383019 2 C s
Vector 91 Occ=0.000000D+00 E= 1.222549D+00
MO Center= -7.7D-01, 4.0D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.729009 3 C s 39 -4.699671 2 C s
109 -4.123727 4 Cl s 72 3.782830 3 C s
46 3.613046 2 C pz 64 -3.212602 3 C s
43 -3.080721 2 C s 14 2.792823 1 C s
45 -2.627132 2 C py 82 -2.637882 3 C dxx
Vector 92 Occ=0.000000D+00 E= 1.240291D+00
MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.509128 1 C py 54 1.328735 2 C dxy
13 1.097356 1 C pz 25 -0.997012 1 C dxy
55 0.966193 2 C dxz 85 0.963110 3 C dyy
87 -0.962963 3 C dzz 136 -0.837200 6 H s
146 0.837235 7 H s 56 0.750206 2 C dyy
Vector 93 Occ=0.000000D+00 E= 1.257687D+00
MO Center= -1.4D+00, 1.5D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.821582 1 C s 43 -6.487074 2 C s
93 -4.615364 4 Cl s 44 2.807190 2 C px
39 2.653757 2 C s 42 2.545730 2 C pz
11 2.327865 1 C px 35 -2.309523 2 C s
72 2.289300 3 C s 40 -2.041084 2 C px
Vector 94 Occ=0.000000D+00 E= 1.273950D+00
MO Center= -4.0D-01, 4.5D-01, -6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.572648 3 C s 69 -4.325176 3 C px
39 -3.650779 2 C s 64 -3.514402 3 C s
10 -3.357749 1 C s 42 3.240008 2 C pz
93 -2.763216 4 Cl s 85 -2.463675 3 C dyy
87 -2.420703 3 C dzz 44 2.384842 2 C px
Vector 95 Occ=0.000000D+00 E= 1.315078D+00
MO Center= -1.7D-01, 4.2D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.789774 3 C s 43 11.374073 2 C s
10 -10.230443 1 C s 40 -7.381420 2 C px
14 -6.412680 1 C s 68 6.288017 3 C s
46 -5.664207 2 C pz 109 5.664493 4 Cl s
73 5.135701 3 C px 11 -4.205317 1 C px
Vector 96 Occ=0.000000D+00 E= 1.365781D+00
MO Center= -5.2D-01, 3.0D-01, -4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.712330 3 C dxy 12 1.651197 1 C py
137 -1.386225 6 H s 147 1.386232 7 H s
84 -1.245074 3 C dxz 13 1.200621 1 C pz
54 1.032982 2 C dxy 56 -0.897581 2 C dyy
58 0.897603 2 C dzz 144 0.883112 6 H pz
Vector 97 Occ=0.000000D+00 E= 1.393671D+00
MO Center= -6.6D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.769003 2 C s 43 -17.417738 2 C s
72 12.964052 3 C s 68 -5.894268 3 C s
35 -3.693283 2 C s 56 -3.436404 2 C dyy
58 -3.153745 2 C dzz 11 -2.737489 1 C px
24 -2.623962 1 C dxx 46 2.591778 2 C pz
Vector 98 Occ=0.000000D+00 E= 1.425465D+00
MO Center= -7.8D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.720197 3 C s 43 -6.919997 2 C s
44 -6.128987 2 C px 14 -5.517349 1 C s
39 4.307934 2 C s 109 3.570751 4 Cl s
42 -3.285969 2 C pz 126 -3.172177 5 H s
69 2.912809 3 C px 75 2.809795 3 C pz
Vector 99 Occ=0.000000D+00 E= 1.443700D+00
MO Center= -3.6D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.407445 2 C s 39 -12.367617 2 C s
14 -9.570681 1 C s 68 7.935348 3 C s
72 -7.849267 3 C s 71 3.849703 3 C pz
44 -3.791079 2 C px 157 3.428217 8 H s
73 3.326409 3 C px 10 2.990666 1 C s
Vector 100 Occ=0.000000D+00 E= 1.446620D+00
MO Center= -1.4D+00, 3.4D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.877232 6 H s 146 -2.877188 7 H s
27 2.158594 1 C dyy 29 -2.158590 1 C dzz
12 -2.047297 1 C py 13 -1.488661 1 C pz
28 -1.399172 1 C dyz 138 -1.405312 6 H s
148 1.405285 7 H s 8 -1.209790 1 C py
Vector 101 Occ=0.000000D+00 E= 1.468113D+00
MO Center= -4.8D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.972736 1 C s 14 11.458886 1 C s
44 8.228522 2 C px 6 -5.888994 1 C s
68 5.053499 3 C s 43 -4.812423 2 C s
27 -4.664285 1 C dyy 24 -4.474477 1 C dxx
29 -4.461330 1 C dzz 72 -4.346315 3 C s
Vector 102 Occ=0.000000D+00 E= 1.483355D+00
MO Center= -5.5D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.439387 1 C s 68 -6.852476 3 C s
44 6.541595 2 C px 43 -3.957594 2 C s
109 -3.872529 4 Cl s 73 -3.531612 3 C px
158 -3.532707 8 H s 87 2.942242 3 C dzz
126 -2.834685 5 H s 167 2.770189 9 H s
Vector 103 Occ=0.000000D+00 E= 1.507583D+00
MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.584552 1 C dxy 26 2.606430 1 C dxz
136 2.446167 6 H s 146 -2.446207 7 H s
54 2.129680 2 C dxy 153 -1.695323 7 H py
144 -1.667829 6 H pz 12 -1.601688 1 C py
55 1.548563 2 C dxz 137 1.504113 6 H s
Vector 104 Occ=0.000000D+00 E= 1.512986D+00
MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.206135 3 C s 39 -10.004322 2 C s
14 5.828718 1 C s 72 -5.738086 3 C s
44 3.824197 2 C px 10 3.358973 1 C s
157 -2.431888 8 H s 86 -2.208484 3 C dyz
75 -2.077513 3 C pz 156 -2.055729 8 H s
Vector 105 Occ=0.000000D+00 E= 1.566652D+00
MO Center= -4.0D-01, 5.7D-01, -7.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.646045 3 C s 10 6.661423 1 C s
44 -5.995044 2 C px 14 -4.337247 1 C s
43 -3.742568 2 C s 166 -3.646494 9 H s
69 2.695478 3 C px 167 -2.662480 9 H s
156 2.622364 8 H s 82 2.379971 3 C dxx
Vector 106 Occ=0.000000D+00 E= 1.605428D+00
MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.424636 1 C s 6 5.277844 1 C s
43 -4.991240 2 C s 136 -3.499312 6 H s
146 -3.499304 7 H s 27 3.218503 1 C dyy
29 3.146183 1 C dzz 137 -3.080174 6 H s
147 -3.080165 7 H s 39 2.974643 2 C s
Vector 107 Occ=0.000000D+00 E= 1.698220D+00
MO Center= -6.1D-01, 9.1D-02, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.263695 1 C s 10 -6.634307 1 C s
44 5.038297 2 C px 43 -4.828807 2 C s
6 3.991474 1 C s 39 3.930130 2 C s
126 -3.805842 5 H s 93 3.413323 4 Cl s
55 3.268205 2 C dxz 109 -3.201536 4 Cl s
Vector 108 Occ=0.000000D+00 E= 1.816572D+00
MO Center= 6.9D-01, -4.3D-01, 5.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.429905 4 Cl s 109 -12.413171 4 Cl s
14 12.283075 1 C s 44 6.493129 2 C px
43 -6.253444 2 C s 46 5.464378 2 C pz
72 5.161606 3 C s 119 -4.786280 4 Cl dxx
124 -4.661032 4 Cl dzz 122 -4.567017 4 Cl dyy
Vector 109 Occ=0.000000D+00 E= 1.853925D+00
MO Center= -2.2D-01, 2.4D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.815627 4 Cl s 82 5.289344 3 C dxx
166 -5.128778 9 H s 55 -4.339189 2 C dxz
10 -4.078927 1 C s 54 3.155129 2 C dxy
57 2.914652 2 C dyz 26 -2.231729 1 C dxz
58 -2.184665 2 C dzz 86 1.960608 3 C dyz
Vector 110 Occ=0.000000D+00 E= 1.984819D+00
MO Center= 2.3D-01, 2.5D-01, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.481297 3 C s 93 -6.295383 4 Cl s
156 -6.230396 8 H s 43 -5.699625 2 C s
53 -5.586236 2 C dxx 6 4.969511 1 C s
82 4.785330 3 C dxx 109 4.735323 4 Cl s
87 4.133204 3 C dzz 86 -3.945839 3 C dyz
Vector 111 Occ=0.000000D+00 E= 2.313078D+00
MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.706796 4 Cl py 101 1.560873 4 Cl py
105 -1.241050 4 Cl pz 102 1.134946 4 Cl pz
107 1.013606 4 Cl py 108 0.737016 4 Cl pz
95 -0.609982 4 Cl py 111 -0.527167 4 Cl py
136 0.519994 6 H s 146 -0.519994 7 H s
Vector 112 Occ=0.000000D+00 E= 2.402909D+00
MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.381258 4 Cl dxy 115 1.004347 4 Cl dxz
120 -0.894797 4 Cl dxy 121 -0.650628 4 Cl dxz
116 0.379317 4 Cl dyy 118 -0.379316 4 Cl dzz
25 0.315143 1 C dxy 54 0.274164 2 C dxy
122 -0.255611 4 Cl dyy 124 0.255607 4 Cl dzz
Vector 113 Occ=0.000000D+00 E= 2.413749D+00
MO Center= 6.1D-01, -6.3D-01, 8.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.289689 3 C s 14 -8.013664 1 C s
44 -5.726856 2 C px 43 -4.322070 2 C s
46 3.530935 2 C pz 45 -2.567427 2 C py
75 2.301480 3 C pz 15 -2.257078 1 C px
103 -2.073668 4 Cl px 10 1.808217 1 C s
Vector 114 Occ=0.000000D+00 E= 2.446332D+00
MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.251286 2 C s 72 -4.195239 3 C s
10 -3.206027 1 C s 39 3.048246 2 C s
14 -2.420608 1 C s 68 -1.675806 3 C s
46 -1.490703 2 C pz 6 1.318822 1 C s
109 1.197210 4 Cl s 45 1.083923 2 C py
Vector 115 Occ=0.000000D+00 E= 2.509653D+00
MO Center= 6.8D-02, -2.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.950659 3 C s 109 -3.849533 4 Cl s
14 2.824818 1 C s 46 2.396845 2 C pz
68 2.304792 3 C s 43 -2.199410 2 C s
40 -2.076390 2 C px 10 -2.057854 1 C s
126 -1.921513 5 H s 45 -1.742795 2 C py
Vector 116 Occ=0.000000D+00 E= 2.532050D+00
MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.822922 4 Cl dyy 118 -0.822921 4 Cl dzz
122 -0.719214 4 Cl dyy 124 0.719214 4 Cl dzz
114 -0.669167 4 Cl dxy 120 0.583690 4 Cl dxy
117 -0.533385 4 Cl dyz 136 0.515152 6 H s
146 -0.515156 7 H s 115 -0.486567 4 Cl dxz
Vector 117 Occ=0.000000D+00 E= 2.590644D+00
MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.083316 2 C s 14 2.886063 1 C s
44 2.856085 2 C px 93 -2.746584 4 Cl s
68 -2.476056 3 C s 72 -2.247819 3 C s
82 1.995665 3 C dxx 166 -1.815179 9 H s
119 1.489740 4 Cl dxx 58 -1.414459 2 C dzz
Vector 118 Occ=0.000000D+00 E= 2.603947D+00
MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.155115 6 H s 146 -2.155116 7 H s
12 -1.229161 1 C py 138 -0.923344 6 H s
148 0.923344 7 H s 135 -0.909591 6 H s
145 0.909591 7 H s 13 -0.893758 1 C pz
16 0.893470 1 C py 153 -0.692784 7 H py
Vector 119 Occ=0.000000D+00 E= 2.749838D+00
MO Center= -1.5D-01, -1.2D-01, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.128756 4 Cl s 43 3.140773 2 C s
14 -3.074739 1 C s 126 -3.082635 5 H s
39 -1.851386 2 C s 6 1.674580 1 C s
121 1.525226 4 Cl dxz 57 1.305097 2 C dyz
92 -1.236863 4 Cl s 42 -1.213843 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.809132D+00
MO Center= -3.7D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.817763 6 H s 146 -1.817796 7 H s
12 -1.073326 1 C py 37 -1.011868 2 C py
25 0.803028 1 C dxy 33 0.796565 2 C py
41 0.800283 2 C py 13 -0.780435 1 C pz
38 -0.735751 2 C pz 45 -0.664871 2 C py
Vector 121 Occ=0.000000D+00 E= 2.842282D+00
MO Center= -2.7D-01, 8.1D-01, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.149634 3 C s 14 -4.819787 1 C s
156 4.561347 8 H s 43 -3.552915 2 C s
44 -2.974359 2 C px 82 -2.957565 3 C dxx
64 -2.828318 3 C s 10 2.616022 1 C s
46 2.595195 2 C pz 126 -2.462702 5 H s
Vector 122 Occ=0.000000D+00 E= 2.871607D+00
MO Center= 3.1D-02, 5.2D-01, -7.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.537904 3 C s 14 6.380100 1 C s
44 4.011864 2 C px 166 -3.035965 9 H s
156 -2.682471 8 H s 109 -2.540931 4 Cl s
68 2.428785 3 C s 43 2.377143 2 C s
39 -2.067716 2 C s 136 2.047551 6 H s
Vector 123 Occ=0.000000D+00 E= 2.910983D+00
MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.091997 3 C py 37 -0.900323 2 C py
62 -0.790637 3 C py 67 0.794016 3 C pz
38 -0.654646 2 C pz 33 0.580638 2 C py
63 -0.574890 3 C pz 83 -0.478326 3 C dxy
34 0.422195 2 C pz 85 -0.370428 3 C dyy
Vector 124 Occ=0.000000D+00 E= 2.962691D+00
MO Center= 2.5D-01, 6.3D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.801827 9 H s 40 3.681924 2 C px
69 -3.478714 3 C px 93 -3.398440 4 Cl s
10 3.032460 1 C s 156 -2.315106 8 H s
42 1.766444 2 C pz 39 -1.677091 2 C s
71 -1.507920 3 C pz 14 -1.466290 1 C s
Vector 125 Occ=0.000000D+00 E= 3.025342D+00
MO Center= -8.0D-01, 2.2D-01, -3.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.402669 1 C s 43 -3.878885 2 C s
136 3.634035 6 H s 146 3.634036 7 H s
6 -3.433882 1 C s 126 3.361107 5 H s
166 3.246571 9 H s 64 -3.178551 3 C s
156 2.365146 8 H s 93 2.313549 4 Cl s
Vector 126 Occ=0.000000D+00 E= 3.141891D+00
MO Center= -3.0D-01, 4.4D-01, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.858156 1 C s 40 2.582367 2 C px
93 -2.355175 4 Cl s 14 1.919226 1 C s
68 -1.735709 3 C s 72 -1.711157 3 C s
71 -1.426311 3 C pz 136 -1.419973 6 H s
146 -1.420113 7 H s 11 1.376640 1 C px
Vector 127 Occ=0.000000D+00 E= 3.145276D+00
MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.840894 6 H s 146 -1.840811 7 H s
12 -1.201345 1 C py 25 0.975412 1 C dxy
13 -0.873545 1 C pz 77 0.757283 3 C dxy
8 -0.723849 1 C py 26 0.709247 1 C dxz
19 -0.565746 1 C dxy 78 0.550670 3 C dxz
Vector 128 Occ=0.000000D+00 E= 3.172083D+00
MO Center= -7.2D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.392270 2 C s 72 -3.558293 3 C s
39 -2.543753 2 C s 64 2.489614 3 C s
14 -2.233727 1 C s 68 -1.797220 3 C s
87 1.615195 3 C dzz 46 -1.603308 2 C pz
85 1.443464 3 C dyy 93 1.442668 4 Cl s
Vector 129 Occ=0.000000D+00 E= 3.177911D+00
MO Center= -3.4D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.858946 6 H s 146 -0.858897 7 H s
48 -0.580634 2 C dxy 79 0.556527 3 C dyy
81 -0.556529 3 C dzz 37 0.506963 2 C py
49 -0.422182 2 C dxz 38 0.368647 2 C pz
135 -0.363689 6 H s 145 0.363678 7 H s
Vector 130 Occ=0.000000D+00 E= 3.228768D+00
MO Center= -4.9D-01, 4.9D-01, -6.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.929198 3 C dxy 25 0.901757 1 C dxy
19 -0.746240 1 C dxy 78 -0.675640 3 C dxz
26 0.655688 1 C dxz 136 0.625777 6 H s
146 -0.625787 7 H s 20 -0.542608 1 C dxz
83 0.511945 3 C dxy 27 0.421165 1 C dyy
Vector 131 Occ=0.000000D+00 E= 3.260608D+00
MO Center= -4.1D-01, 5.5D-01, -7.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.352035 2 C s 68 -4.030891 3 C s
14 -3.696895 1 C s 72 -2.858731 3 C s
126 -2.363311 5 H s 82 1.948447 3 C dxx
64 1.829036 3 C s 57 1.395982 2 C dyz
46 -1.383978 2 C pz 6 1.355712 1 C s
Vector 132 Occ=0.000000D+00 E= 3.278697D+00
MO Center= -4.0D-01, 5.9D-01, -8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.716889 1 C s 68 2.667436 3 C s
10 2.500963 1 C s 43 -2.283506 2 C s
93 -2.181683 4 Cl s 44 2.144363 2 C px
42 2.029411 2 C pz 40 1.976622 2 C px
69 -1.839247 3 C px 39 -1.824995 2 C s
Vector 133 Occ=0.000000D+00 E= 3.404602D+00
MO Center= -8.3D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.463384 1 C s 72 6.807028 3 C s
43 -5.947900 2 C s 40 5.465761 2 C px
14 3.087374 1 C s 109 -3.049172 4 Cl s
11 3.016710 1 C px 46 3.001297 2 C pz
68 -2.614350 3 C s 45 -2.182315 2 C py
Vector 134 Occ=0.000000D+00 E= 3.466267D+00
MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.053412 1 C dxy 8 1.027652 1 C py
26 -0.765947 1 C dxz 9 0.747224 1 C pz
48 -0.657054 2 C dxy 144 0.609053 6 H pz
136 -0.605103 6 H s 146 0.605125 7 H s
153 0.604079 7 H py 19 0.599343 1 C dxy
Vector 135 Occ=0.000000D+00 E= 3.503477D+00
MO Center= -2.1D-01, 5.4D-01, -7.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.760607 3 C s 44 -3.233929 2 C px
14 -2.926449 1 C s 68 -2.804805 3 C s
166 -2.505104 9 H s 69 2.093579 3 C px
64 1.909348 3 C s 65 1.890484 3 C px
6 -1.837591 1 C s 136 1.762825 6 H s
Vector 136 Occ=0.000000D+00 E= 3.506508D+00
MO Center= -8.8D-01, 4.2D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.700404 3 C s 10 4.633269 1 C s
43 -3.914054 2 C s 68 -3.134611 3 C s
40 2.813662 2 C px 6 -2.706878 1 C s
11 2.639950 1 C px 42 -1.951824 2 C pz
29 -1.908705 1 C dzz 46 1.871285 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.565524D+00
MO Center= -7.3D-01, 3.3D-01, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.619367 2 C dxy 12 1.492001 1 C py
25 1.230592 1 C dxy 55 1.177401 2 C dxz
13 1.084766 1 C pz 136 -1.060748 6 H s
146 1.060857 7 H s 48 -0.912503 2 C dxy
26 0.894864 1 C dxz 19 -0.761262 1 C dxy
Vector 138 Occ=0.000000D+00 E= 3.573816D+00
MO Center= -8.8D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.340955 1 C s 126 3.167253 5 H s
72 -3.133266 3 C s 156 -3.114605 8 H s
64 2.776551 3 C s 44 2.497915 2 C px
9 2.033190 1 C pz 10 1.947642 1 C s
109 -1.956040 4 Cl s 43 1.858187 2 C s
Vector 139 Occ=0.000000D+00 E= 3.616569D+00
MO Center= -1.5D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.956261 2 C s 68 -4.379864 3 C s
43 -4.246507 2 C s 72 3.108388 3 C s
42 -2.963016 2 C pz 53 2.672362 2 C dxx
6 -2.502663 1 C s 10 -2.419832 1 C s
24 -2.203697 1 C dxx 69 2.186970 3 C px
Vector 140 Occ=0.000000D+00 E= 3.622716D+00
MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.173954 6 H s 146 -3.173857 7 H s
8 -2.576612 1 C py 12 -1.893495 1 C py
9 -1.873555 1 C pz 13 -1.376813 1 C pz
153 -1.343681 7 H py 27 1.334403 1 C dyy
29 -1.334456 1 C dzz 144 -1.294373 6 H pz
Vector 141 Occ=0.000000D+00 E= 3.672772D+00
MO Center= -4.3D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -4.780375 8 H s 64 4.537159 3 C s
43 3.224329 2 C s 72 -3.167148 3 C s
166 -2.985308 9 H s 82 2.703446 3 C dxx
87 2.550475 3 C dzz 86 -2.342347 3 C dyz
53 -2.087306 2 C dxx 126 -2.095111 5 H s
Vector 142 Occ=0.000000D+00 E= 3.692460D+00
MO Center= 2.8D-02, 5.3D-01, -7.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.979599 2 C dxy 48 -0.762761 2 C dxy
56 0.737857 2 C dyy 58 -0.737863 2 C dzz
55 0.712295 2 C dxz 70 -0.673986 3 C py
50 -0.627104 2 C dyy 52 0.627105 2 C dzz
49 -0.554624 2 C dxz 25 0.536976 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.788678D+00
MO Center= -2.7D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.045743 2 C s 14 2.870285 1 C s
84 -2.605324 3 C dxz 156 2.504862 8 H s
72 2.039508 3 C s 83 1.894392 3 C dxy
67 1.690607 3 C pz 55 1.513764 2 C dxz
26 1.483258 1 C dxz 6 -1.463507 1 C s
Vector 144 Occ=0.000000D+00 E= 3.812665D+00
MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.718683 7 H pz 140 0.664282 6 H py
130 -0.588939 5 H py 154 -0.529053 7 H pz
143 -0.493455 6 H py 133 0.450525 5 H py
131 -0.428231 5 H pz 134 0.327585 5 H pz
141 -0.281405 6 H pz 41 0.198894 2 C py
Vector 145 Occ=0.000000D+00 E= 3.819879D+00
MO Center= -4.9D-01, 5.0D-01, -6.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.924738 1 C s 44 4.978892 2 C px
72 -3.464974 3 C s 28 -2.237833 1 C dyz
68 2.108842 3 C s 6 -2.067133 1 C s
40 -2.020468 2 C px 75 -1.877708 3 C pz
156 1.793924 8 H s 158 -1.796420 8 H s
Vector 146 Occ=0.000000D+00 E= 3.888870D+00
MO Center= -7.4D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.119017 2 C s 166 -3.776945 9 H s
72 -3.688737 3 C s 82 3.162419 3 C dxx
65 2.269860 3 C px 39 -1.865736 2 C s
55 -1.793937 2 C dxz 14 -1.692766 1 C s
40 1.538835 2 C px 172 1.389620 9 H px
Vector 147 Occ=0.000000D+00 E= 3.953907D+00
MO Center= -1.3D+00, 4.0D-01, -5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.677082 1 C dxy 139 0.625085 6 H px
149 -0.625088 7 H px 8 -0.550989 1 C py
160 0.529920 8 H py 26 0.492320 1 C dxz
19 -0.471880 1 C dxy 136 0.457721 6 H s
146 -0.457709 7 H s 142 -0.430640 6 H px
Vector 148 Occ=0.000000D+00 E= 3.976119D+00
MO Center= 7.5D-01, 8.7D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.779458 9 H py 173 -0.622643 9 H py
171 0.566762 9 H pz 160 0.455709 8 H py
174 -0.452738 9 H pz 77 -0.410003 3 C dxy
83 0.403336 3 C dxy 163 -0.375322 8 H py
70 0.369813 3 C py 161 0.331357 8 H pz
Vector 149 Occ=0.000000D+00 E= 4.008537D+00
MO Center= 2.0D-01, 9.2D-01, -1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.700221 3 C dxy 83 -0.689936 3 C dxy
160 0.605700 8 H py 163 -0.550009 8 H py
78 0.509148 3 C dxz 84 -0.501665 3 C dxz
170 -0.502928 9 H py 173 0.469643 9 H py
161 0.440418 8 H pz 164 -0.399928 8 H pz
Vector 150 Occ=0.000000D+00 E= 4.016923D+00
MO Center= -2.1D-01, 6.8D-01, -9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.590543 3 C s 14 -2.606216 1 C s
39 1.787670 2 C s 46 1.790398 2 C pz
44 -1.371645 2 C px 45 -1.301840 2 C py
43 -1.145209 2 C s 109 -1.143068 4 Cl s
53 -1.026557 2 C dxx 68 -0.905981 3 C s
Vector 151 Occ=0.000000D+00 E= 4.052770D+00
MO Center= -1.2D+00, 3.7D-01, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.729610 1 C s 39 -3.158366 2 C s
68 2.375218 3 C s 156 -1.495207 8 H s
40 -1.396929 2 C px 126 -1.392127 5 H s
11 -1.367436 1 C px 7 -1.210676 1 C px
137 -1.153096 6 H s 147 -1.153092 7 H s
Vector 152 Occ=0.000000D+00 E= 4.113795D+00
MO Center= -1.9D+00, 4.3D-01, -6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.777456 1 C py 130 0.771784 5 H py
133 -0.765901 5 H py 13 0.565313 1 C pz
131 0.561180 5 H pz 134 -0.556900 5 H pz
8 -0.515235 1 C py 27 0.498556 1 C dyy
29 -0.498567 1 C dzz 19 0.487457 1 C dxy
Vector 153 Occ=0.000000D+00 E= 4.145715D+00
MO Center= -1.6D+00, 1.0D-01, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.956816 3 C s 39 1.869619 2 C s
14 -1.168852 1 C s 28 -1.139083 1 C dyz
71 -1.052233 3 C pz 82 1.032374 3 C dxx
55 -1.012388 2 C dxz 42 -0.997115 2 C pz
13 0.938215 1 C pz 40 0.853106 2 C px
Vector 154 Occ=0.000000D+00 E= 4.159863D+00
MO Center= -1.7D-01, 6.8D-01, -9.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.814569 2 C s 68 -3.015387 3 C s
55 2.112662 2 C dxz 54 -1.536165 2 C dxy
166 1.463427 9 H s 14 1.425499 1 C s
82 -1.396808 3 C dxx 72 -1.288019 3 C s
69 1.227995 3 C px 57 -1.135971 2 C dyz
Vector 155 Occ=0.000000D+00 E= 4.182959D+00
MO Center= -6.7D-01, 6.6D-01, -9.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.384044 3 C s 64 -2.750675 3 C s
82 -2.752506 3 C dxx 39 -2.596014 2 C s
166 2.190355 9 H s 57 -2.122326 2 C dyz
14 -1.711670 1 C s 58 1.532884 2 C dzz
43 1.518968 2 C s 156 1.379331 8 H s
Vector 156 Occ=0.000000D+00 E= 4.262235D+00
MO Center= -1.3D+00, 2.5D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.536142 2 C s 10 3.311746 1 C s
93 -2.478569 4 Cl s 68 2.200560 3 C s
166 -1.975362 9 H s 82 1.666910 3 C dxx
11 1.535420 1 C px 42 1.496990 2 C pz
57 1.399671 2 C dyz 72 1.402456 3 C s
Vector 157 Occ=0.000000D+00 E= 4.480853D+00
MO Center= -2.5D-01, 5.5D-01, -7.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.713440 2 C s 72 4.486342 3 C s
14 4.404402 1 C s 68 -3.473268 3 C s
109 -3.399183 4 Cl s 39 3.203117 2 C s
93 2.513725 4 Cl s 46 2.444630 2 C pz
156 2.053481 8 H s 10 1.787556 1 C s
Vector 158 Occ=0.000000D+00 E= 4.593943D+00
MO Center= 6.0D-01, -3.4D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.108243 4 Cl s 92 6.315193 4 Cl s
14 6.075065 1 C s 109 -5.717321 4 Cl s
119 -3.989704 4 Cl dxx 122 -3.879606 4 Cl dyy
124 -3.856021 4 Cl dzz 91 -3.427781 4 Cl s
44 2.997824 2 C px 116 -2.949229 4 Cl dyy
Vector 159 Occ=0.000000D+00 E= 4.773221D+00
MO Center= -5.9D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.434135 4 Cl s 14 -2.783053 1 C s
109 -2.745838 4 Cl s 43 2.552994 2 C s
6 -2.515229 1 C s 53 2.517930 2 C dxx
64 -2.319109 3 C s 82 -2.261799 3 C dxx
166 2.267202 9 H s 35 2.248255 2 C s
Vector 160 Occ=0.000000D+00 E= 5.066965D+00
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.249288 1 C s 44 3.383477 2 C px
109 -2.302655 4 Cl s 72 -2.227259 3 C s
73 -1.692973 3 C px 167 1.368387 9 H s
65 1.319555 3 C px 93 1.306599 4 Cl s
75 -1.229513 3 C pz 157 -1.128223 8 H s
Vector 161 Occ=0.000000D+00 E= 5.071147D+00
MO Center= -1.8D+00, 1.2D-02, -1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.168894 1 C py 136 -0.877026 6 H s
146 0.877007 7 H s 150 0.860736 7 H py
9 0.849970 1 C pz 141 0.798860 6 H pz
19 -0.734364 1 C dxy 21 -0.599503 1 C dyy
23 0.599509 1 C dzz 20 -0.533995 1 C dxz
Vector 162 Occ=0.000000D+00 E= 5.107741D+00
MO Center= -6.7D-03, 7.2D-01, -9.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.696545 2 C s 14 -2.836339 1 C s
36 2.054766 2 C px 67 -1.980287 3 C pz
39 -1.947990 2 C s 44 -1.910413 2 C px
35 1.733665 2 C s 72 -1.642054 3 C s
38 -1.539398 2 C pz 84 1.472129 3 C dxz
Vector 163 Occ=0.000000D+00 E= 5.209752D+00
MO Center= -1.4D+00, 4.8D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.718792 2 C s 14 -1.858558 1 C s
55 -1.856529 2 C dxz 57 1.528398 2 C dyz
82 1.529862 3 C dxx 126 -1.400117 5 H s
44 -1.360921 2 C px 9 -1.343510 1 C pz
54 1.349921 2 C dxy 39 -1.316815 2 C s
Vector 164 Occ=0.000000D+00 E= 8.661368D+00
MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.876587 2 C s 39 -5.117605 2 C s
64 -5.084686 3 C s 35 -4.766497 2 C s
72 -3.419042 3 C s 14 -3.328638 1 C s
68 -3.013131 3 C s 47 2.375239 2 C dxx
50 2.363536 2 C dyy 52 2.353846 2 C dzz
Vector 165 Occ=0.000000D+00 E= 8.848693D+00
MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.408534 1 C s 6 6.461348 1 C s
14 3.618381 1 C s 21 -3.107980 1 C dyy
23 -3.104205 1 C dzz 18 -3.067654 1 C dxx
43 -2.875433 2 C s 29 -2.474192 1 C dzz
27 -2.433798 1 C dyy 24 -2.390131 1 C dxx
Vector 166 Occ=0.000000D+00 E= 8.970796D+00
MO Center= 1.4D-01, 5.9D-01, -8.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.486153 2 C s 68 -6.150734 3 C s
64 -4.441333 3 C s 35 4.097867 2 C s
43 -3.303005 2 C s 72 3.069452 3 C s
10 -2.734546 1 C s 79 2.285122 3 C dyy
81 2.285758 3 C dzz 76 2.266970 3 C dxx
Vector 167 Occ=0.000000D+00 E= 1.440523D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.262901 4 Cl s 92 4.879697 4 Cl s
90 -3.143857 4 Cl s 109 -3.052412 4 Cl s
113 -2.628816 4 Cl dxx 116 -2.632065 4 Cl dyy
118 -2.632593 4 Cl dzz 14 2.278844 1 C s
119 -2.084723 4 Cl dxx 122 -2.070207 4 Cl dyy
Vector 168 Occ=0.000000D+00 E= 2.596964D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.789217 4 Cl py 95 2.764589 4 Cl py
99 2.028103 4 Cl pz 96 2.010195 4 Cl pz
101 -1.972855 4 Cl py 102 -1.434507 4 Cl pz
104 1.049243 4 Cl py 105 0.762928 4 Cl pz
107 -0.509490 4 Cl py 108 -0.370462 4 Cl pz
Vector 169 Occ=0.000000D+00 E= 2.625927D+01
MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.042496 3 C s 97 -3.094194 4 Cl px
94 -3.075064 4 Cl px 14 -2.941587 1 C s
43 -2.618954 2 C s 44 -2.397571 2 C px
100 2.238629 4 Cl px 46 1.809862 2 C pz
45 -1.315993 2 C py 103 -1.290797 4 Cl px
Vector 170 Occ=0.000000D+00 E= 2.746507D+01
MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.589809 4 Cl pz 99 2.576783 4 Cl pz
10 2.380074 1 C s 102 -2.064108 4 Cl pz
43 -1.886239 2 C s 95 -1.883109 4 Cl py
98 -1.873638 4 Cl py 105 1.682319 4 Cl pz
94 1.635358 4 Cl px 97 1.627340 4 Cl px
Vector 171 Occ=0.000000D+00 E= 3.478243D+01
MO Center= 1.8D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.404793 2 C s 64 -5.351165 3 C s
39 -4.860627 2 C s 68 -4.740648 3 C s
14 -4.064021 1 C s 60 3.329142 3 C s
35 -3.202571 2 C s 72 -2.819160 3 C s
31 2.728130 2 C s 6 -2.119777 1 C s
Vector 172 Occ=0.000000D+00 E= 3.551861D+01
MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.829553 1 C s 6 5.736393 1 C s
2 -4.387811 1 C s 14 3.054470 1 C s
29 -2.716147 1 C dzz 21 -2.688799 1 C dyy
23 -2.680750 1 C dzz 18 -2.641973 1 C dxx
24 -2.638575 1 C dxx 27 -2.626458 1 C dyy
Vector 173 Occ=0.000000D+00 E= 3.581499D+01
MO Center= 1.2D-01, 5.1D-01, -7.0D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.689208 2 C s 68 -6.817613 3 C s
43 -5.570931 2 C s 72 4.449797 3 C s
35 4.348089 2 C s 31 -3.603784 2 C s
64 -3.132155 3 C s 60 2.819998 3 C s
53 -2.495954 2 C dxx 56 -2.478547 2 C dyy
Vector 174 Occ=0.000000D+00 E= 2.213882D+02
MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.979046 4 Cl s 90 -1.766007 4 Cl s
88 -1.555286 4 Cl s 93 1.185625 4 Cl s
92 1.092072 4 Cl s 91 0.777059 4 Cl s
109 -0.704578 4 Cl s 113 -0.622631 4 Cl dxx
116 -0.623208 4 Cl dyy 118 -0.623306 4 Cl dzz
center of mass
--------------
x = 0.11012736 y = -0.08202587 z = 0.11280987
moments of inertia (a.u.)
------------------
314.226980667192 44.691469481627 -61.463516846463
44.691469481627 438.716556670594 144.153576530126
-61.463516846463 144.153576530126 345.281856754472
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.447589 -0.023058 -0.023058 -0.401474
1 0 1 0 0.302172 0.024694 0.024694 0.252785
1 0 0 1 -0.415572 -0.033982 -0.033982 -0.347608
2 2 0 0 -22.052994 -82.763661 -82.763661 143.474328
2 1 1 0 0.106672 10.654981 10.654981 -21.203290
2 1 0 1 -0.146701 -14.653642 -14.653642 29.160582
2 0 2 0 -24.114856 -43.543968 -43.543968 62.973080
2 0 1 1 -0.967571 39.012708 39.012708 -78.992988
2 0 0 2 -23.487715 -68.830475 -68.830475 114.173234
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.070952 0.396558 -0.545380 0.000374 -0.000557 0.000766
2 C -0.271328 0.500490 -0.688315 -0.000659 0.002523 -0.003470
3 C 1.109220 1.722738 -2.369251 -0.000988 -0.001680 0.002311
4 Cl 1.237324 -1.238244 1.702938 0.000506 -0.000599 0.000823
5 H -3.896135 1.506626 -2.072032 0.000303 0.000166 -0.000228
6 H -3.734954 1.140067 1.260980 0.000125 0.000124 0.000121
7 H -3.734961 -1.551033 -0.695787 0.000124 -0.000153 -0.000081
8 H 0.177523 2.794499 -3.843225 -0.000216 0.000145 -0.000199
9 H 3.150909 1.694056 -2.329806 0.000432 0.000031 -0.000043
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.16 |
----------------------------------------
| WALL | 0.01 | 0.16 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -577.26200862 -1.9D-04 0.00256 0.00057 0.00952 0.02384 9.9
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 1.48445 -0.00088
2 Stretch 1 5 1.09014 0.00014
3 Stretch 1 6 1.09178 0.00011
4 Stretch 1 7 1.09178 0.00011
5 Stretch 2 3 1.32033 -0.00256
6 Stretch 2 4 1.75646 0.00114
7 Stretch 3 8 1.08311 0.00032
8 Stretch 3 9 1.08072 0.00043
9 Bend 1 2 3 127.20648 0.00058
10 Bend 1 2 4 113.42192 -0.00030
11 Bend 2 1 5 110.00135 -0.00028
12 Bend 2 1 6 110.63768 -0.00005
13 Bend 2 1 7 110.63790 -0.00005
14 Bend 2 3 8 119.32772 -0.00008
15 Bend 2 3 9 122.22609 0.00008
16 Bend 3 2 4 119.37160 -0.00028
17 Bend 5 1 6 109.00961 0.00014
18 Bend 5 1 7 109.00954 0.00014
19 Bend 6 1 7 107.48362 0.00012
20 Bend 8 3 9 118.44619 0.00001
21 Torsion 1 2 3 8 0.00000 0.00000
22 Torsion 1 2 3 9 -180.00000 0.00000
23 Torsion 3 2 1 5 -0.00011 -0.00000
24 Torsion 3 2 1 6 -120.49719 0.00004
25 Torsion 3 2 1 7 120.49702 -0.00004
26 Torsion 4 2 1 5 179.99989 -0.00000
27 Torsion 4 2 1 6 59.50281 0.00004
28 Torsion 4 2 1 7 -59.50298 -0.00004
29 Torsion 4 2 3 8 -180.00000 0.00000
30 Torsion 4 2 3 9 0.00000 0.00000
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=pbe0 formula=C3Cl1H5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Time after variat. SCF: 10.2
Time prior to 1st pass: 10.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620190028 -7.27D+02 2.12D-04 5.46D-05 10.4
d= 0,ls=0.0,diis 2 -577.2620265080 -7.51D-06 3.09D-05 2.35D-06 10.7
d= 0,ls=0.0,diis 3 -577.2620266749 -1.67D-07 7.95D-06 1.00D-06 10.9
Total DFT energy = -577.262026674935
One electron energy = -1088.569385600259
Coulomb energy = 407.978740351123
Exchange-Corr. energy = -46.067367750225
Nuclear repulsion energy = 149.395986324426
Numeric. integr. density = 39.999996927825
Total iterative time = 0.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017282D+02
MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.653837 4 Cl s 88 0.411801 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.029838D+01
MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565138 2 C s 31 0.455230 2 C s
39 0.057647 2 C s 43 -0.051102 2 C s
72 0.028377 3 C s
Vector 3 Occ=2.000000D+00 E=-1.023562D+01
MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565107 1 C s 2 0.455033 1 C s
10 0.052155 1 C s 6 0.029566 1 C s
Vector 4 Occ=2.000000D+00 E=-1.022805D+01
MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565000 3 C s 60 0.455121 3 C s
68 0.049227 3 C s 64 0.031077 3 C s
Vector 5 Occ=2.000000D+00 E=-9.537817D+00
MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.609816 4 Cl s 90 0.503287 4 Cl s
89 -0.328081 4 Cl s 88 -0.121795 4 Cl s
Vector 6 Occ=2.000000D+00 E=-7.274304D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.886253 4 Cl pz 95 -0.644416 4 Cl py
94 0.560704 4 Cl px 99 0.237964 4 Cl pz
98 -0.173029 4 Cl py 97 0.150551 4 Cl px
102 0.039059 4 Cl pz 101 -0.028401 4 Cl py
Vector 7 Occ=2.000000D+00 E=-7.265355D+00
MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.996028 4 Cl py 96 0.724234 4 Cl pz
98 0.267369 4 Cl py 99 0.194410 4 Cl pz
101 0.042994 4 Cl py 102 0.031262 4 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.264850D+00
MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.096327 4 Cl px 96 -0.453730 4 Cl pz
95 0.329916 4 Cl py 97 0.294288 4 Cl px
99 -0.121797 4 Cl pz 98 0.088561 4 Cl py
100 0.047273 4 Cl px
Vector 9 Occ=2.000000D+00 E=-9.052507D-01
MO Center= 2.1D-01, -1.5D-01, 2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.510350 4 Cl s 35 0.297970 2 C s
91 -0.285991 4 Cl s 93 0.189216 4 Cl s
90 -0.155187 4 Cl s 6 0.130461 1 C s
64 0.130438 3 C s 109 0.130976 4 Cl s
14 -0.127837 1 C s 31 -0.106174 2 C s
Vector 10 Occ=2.000000D+00 E=-7.917513D-01
MO Center= -1.6D-01, 9.5D-02, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.461991 4 Cl s 91 -0.254992 4 Cl s
6 -0.236831 1 C s 64 -0.214811 3 C s
35 -0.208460 2 C s 93 0.189476 4 Cl s
90 -0.138430 4 Cl s 14 -0.136106 1 C s
109 0.121895 4 Cl s 2 0.088888 1 C s
Vector 11 Occ=2.000000D+00 E=-7.327021D-01
MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.331330 1 C s 64 -0.327842 3 C s
36 -0.122820 2 C px 2 -0.119512 1 C s
72 -0.119747 3 C s 60 0.114989 3 C s
10 0.100674 1 C s 68 -0.095614 3 C s
32 -0.085002 2 C px 1 -0.079627 1 C s
Vector 12 Occ=2.000000D+00 E=-5.668228D-01
MO Center= 3.0D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.338645 2 C s 64 -0.207376 3 C s
92 -0.199841 4 Cl s 93 -0.150341 4 Cl s
7 0.124890 1 C px 105 -0.125211 4 Cl pz
6 -0.119363 1 C s 91 0.114239 4 Cl s
156 -0.109032 8 H s 31 -0.104127 2 C s
Vector 13 Occ=2.000000D+00 E=-4.966936D-01
MO Center= 7.8D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.190577 3 C px 166 0.182221 9 H s
105 -0.157709 4 Cl pz 93 -0.147580 4 Cl s
61 0.138501 3 C px 92 -0.124011 4 Cl s
38 0.116647 2 C pz 104 0.114674 4 Cl py
165 0.112119 9 H s 9 0.105758 1 C pz
Vector 14 Occ=2.000000D+00 E=-4.725338D-01
MO Center= -3.6D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.232351 3 C s 36 0.177608 2 C px
67 0.172915 3 C pz 156 -0.164878 8 H s
7 -0.163725 1 C px 103 0.150196 4 Cl px
126 0.129041 5 H s 66 -0.125731 3 C py
32 0.122188 2 C px 63 0.121568 3 C pz
Vector 15 Occ=2.000000D+00 E=-4.536360D-01
MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.211366 1 C py 136 0.184354 6 H s
146 -0.184355 7 H s 9 0.153689 1 C pz
4 0.145237 1 C py 12 0.124055 1 C py
135 0.121391 6 H s 145 -0.121391 7 H s
37 0.120243 2 C py 5 0.105605 1 C pz
Vector 16 Occ=2.000000D+00 E=-4.079306D-01
MO Center= -1.0D+00, 3.3D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.199819 5 H s 9 0.195425 1 C pz
65 -0.145461 3 C px 8 -0.142098 1 C py
5 0.135917 1 C pz 125 -0.128497 5 H s
166 -0.128413 9 H s 136 0.125714 6 H s
146 0.125713 7 H s 13 0.120655 1 C pz
Vector 17 Occ=2.000000D+00 E=-3.894399D-01
MO Center= 1.7D-01, 3.4D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.236303 4 Cl pz 104 -0.171821 4 Cl py
156 -0.159661 8 H s 7 0.156745 1 C px
96 -0.151538 4 Cl pz 36 -0.150546 2 C px
65 0.147217 3 C px 14 0.140320 1 C s
166 0.132700 9 H s 102 0.112029 4 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.604727D-01
MO Center= 1.0D-01, -3.0D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.369497 4 Cl py 105 0.268670 4 Cl pz
95 -0.222375 4 Cl py 107 0.212684 4 Cl py
96 -0.161694 4 Cl pz 101 0.162359 4 Cl py
108 0.154647 4 Cl pz 102 0.118055 4 Cl pz
37 0.114457 2 C py 8 -0.104668 1 C py
Vector 19 Occ=2.000000D+00 E=-3.231964D-01
MO Center= 5.1D-01, -5.3D-01, 7.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.625720 3 C s 103 0.500648 4 Cl px
106 0.330851 4 Cl px 14 -0.311980 1 C s
94 -0.304196 4 Cl px 44 -0.264688 2 C px
43 -0.242732 2 C s 100 0.226572 4 Cl px
46 0.206420 2 C pz 105 -0.192394 4 Cl pz
Vector 20 Occ=2.000000D+00 E=-2.701311D-01
MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.262794 4 Cl py 66 -0.215510 3 C py
105 0.191084 4 Cl pz 107 0.189238 4 Cl py
70 -0.186869 3 C py 37 -0.175681 2 C py
67 -0.156702 3 C pz 95 -0.155656 4 Cl py
41 -0.145200 2 C py 62 -0.138251 3 C py
Vector 21 Occ=0.000000D+00 E=-7.417340D-03
MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.689834 2 C py 74 -0.604983 3 C py
46 0.501607 2 C pz 138 -0.480142 6 H s
148 0.480147 7 H s 75 -0.439887 3 C pz
41 0.362890 2 C py 70 -0.285970 3 C py
42 0.263866 2 C pz 37 0.240768 2 C py
Vector 22 Occ=0.000000D+00 E=-3.586130D-04
MO Center= -1.4D+00, 7.0D-01, -9.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.341395 1 C s 43 -4.174975 2 C s
72 1.852895 3 C s 158 -1.304497 8 H s
128 -1.196449 5 H s 44 1.123039 2 C px
138 -1.020265 6 H s 148 -1.020262 7 H s
15 0.580139 1 C px 168 -0.556033 9 H s
Vector 23 Occ=0.000000D+00 E= 2.198546D-02
MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.711232 2 C s 72 -2.465461 3 C s
158 2.377322 8 H s 109 -1.928751 4 Cl s
14 1.547242 1 C s 138 -1.550540 6 H s
148 -1.550542 7 H s 73 1.191763 3 C px
168 -1.093921 9 H s 128 0.822789 5 H s
Vector 24 Occ=0.000000D+00 E= 2.550920D-02
MO Center= 1.1D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.042112 1 C s 168 3.682278 9 H s
72 -3.254936 3 C s 44 3.099935 2 C px
109 -2.145424 4 Cl s 73 -2.018680 3 C px
43 -1.967956 2 C s 128 -1.525709 5 H s
46 1.055083 2 C pz 15 0.905190 1 C px
Vector 25 Occ=0.000000D+00 E= 3.431169D-02
MO Center= 3.4D-01, -1.7D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.068747 1 C s 109 -7.261349 4 Cl s
44 6.363450 2 C px 43 -5.713905 2 C s
46 4.500207 2 C pz 72 4.450714 3 C s
73 -4.102323 3 C px 158 -3.609002 8 H s
45 -3.272208 2 C py 168 2.780819 9 H s
Vector 26 Occ=0.000000D+00 E= 4.795628D-02
MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.467873 6 H s 148 -3.467893 7 H s
16 -1.066534 1 C py 17 -0.775477 1 C pz
45 0.312038 2 C py 46 0.226810 2 C pz
137 -0.212686 6 H s 147 0.212676 7 H s
70 -0.143544 3 C py 41 0.114535 2 C py
Vector 27 Occ=0.000000D+00 E= 5.651114D-02
MO Center= -7.6D-01, 7.9D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.154699 2 C s 14 -5.977725 1 C s
158 -4.515054 8 H s 128 4.096466 5 H s
168 3.756759 9 H s 72 -3.068242 3 C s
15 -1.895486 1 C px 75 -1.703645 3 C pz
73 -1.543678 3 C px 17 1.413540 1 C pz
Vector 28 Occ=0.000000D+00 E= 6.282645D-02
MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.165937 2 C s 72 -15.885265 3 C s
14 -11.006404 1 C s 46 -6.310267 2 C pz
109 5.883951 4 Cl s 45 4.588340 2 C py
73 4.205877 3 C px 15 -3.377191 1 C px
44 -3.142372 2 C px 128 -2.369133 5 H s
Vector 29 Occ=0.000000D+00 E= 8.544437D-02
MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.857391 3 C s 46 5.672134 2 C pz
14 -4.901849 1 C s 109 -4.356726 4 Cl s
45 -4.124341 2 C py 128 -3.521819 5 H s
17 -3.293932 1 C pz 44 -2.759344 2 C px
16 2.395096 1 C py 73 -1.826684 3 C px
Vector 30 Occ=0.000000D+00 E= 8.910807D-02
MO Center= -3.7D-01, 9.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.525646 6 H s 148 -2.525659 7 H s
16 -2.042005 1 C py 17 -1.484782 1 C pz
74 -1.200842 3 C py 45 1.165739 2 C py
75 -0.873170 3 C pz 46 0.847599 2 C pz
137 0.753458 6 H s 147 -0.753466 7 H s
Vector 31 Occ=0.000000D+00 E= 9.773570D-02
MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.576219 1 C py 17 1.146103 1 C pz
111 -1.009181 4 Cl py 112 -0.733800 4 Cl pz
138 -0.666097 6 H s 148 0.666101 7 H s
45 -0.527938 2 C py 137 -0.499974 6 H s
147 0.499976 7 H s 107 0.487075 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.095092D-01
MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.224517 1 C s 72 -18.207259 3 C s
44 15.886050 2 C px 43 -9.530216 2 C s
15 7.591881 1 C px 158 -7.590611 8 H s
75 -5.994985 3 C pz 46 -5.446897 2 C pz
168 4.639917 9 H s 74 4.359082 3 C py
Vector 33 Occ=0.000000D+00 E= 1.148817D-01
MO Center= -3.4D-01, 2.1D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.147663 2 C s 72 -27.299420 3 C s
44 8.830940 2 C px 75 -5.905723 3 C pz
128 5.027632 5 H s 46 -4.579069 2 C pz
109 -4.542126 4 Cl s 73 4.344589 3 C px
74 4.294191 3 C py 45 3.329558 2 C py
Vector 34 Occ=0.000000D+00 E= 1.294424D-01
MO Center= -1.7D+00, 1.8D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.185705 1 C s 44 5.557508 2 C px
109 -4.050065 4 Cl s 138 -3.718165 6 H s
148 -3.718236 7 H s 168 -2.244025 9 H s
75 -2.164234 3 C pz 128 -1.786946 5 H s
46 1.611640 2 C pz 74 1.573672 3 C py
Vector 35 Occ=0.000000D+00 E= 1.348276D-01
MO Center= -2.8D-01, 9.1D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.806747 6 H s 148 -4.806739 7 H s
16 -3.997912 1 C py 17 -2.906919 1 C pz
45 1.471118 2 C py 111 -1.435811 4 Cl py
137 1.226945 6 H s 147 -1.226953 7 H s
46 1.069546 2 C pz 112 -1.044035 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.395265D-01
MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.353456 1 C s 72 -13.106341 3 C s
15 5.055432 1 C px 44 3.890821 2 C px
73 2.963960 3 C px 75 -2.622014 3 C pz
46 -2.028680 2 C pz 74 1.906536 3 C py
43 -1.598925 2 C s 68 1.596994 3 C s
Vector 37 Occ=0.000000D+00 E= 1.511593D-01
MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.481294 3 C s 44 -11.443253 2 C px
14 -11.346962 1 C s 43 -10.859500 2 C s
109 9.825331 4 Cl s 168 -7.385469 9 H s
73 5.983610 3 C px 75 5.558945 3 C pz
46 -4.694053 2 C pz 74 -4.042035 3 C py
Vector 38 Occ=0.000000D+00 E= 1.552008D-01
MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.097803 8 H s 44 -5.262714 2 C px
72 -4.830787 3 C s 75 4.672456 3 C pz
43 4.119119 2 C s 74 -3.397433 3 C py
46 -3.143031 2 C pz 14 -3.114726 1 C s
15 -2.365321 1 C px 45 2.285334 2 C py
Vector 39 Occ=0.000000D+00 E= 1.584241D-01
MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.759492 2 C py 46 3.461162 2 C pz
74 -2.069901 3 C py 75 -1.505082 3 C pz
111 -1.480331 4 Cl py 16 -1.256026 1 C py
112 -1.076259 4 Cl pz 138 -1.002786 6 H s
148 1.002862 7 H s 17 -0.913510 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.591211D-01
MO Center= -2.9D-01, 3.5D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.427001 3 C px 43 8.378126 2 C s
14 -8.308491 1 C s 44 -7.786008 2 C px
109 7.223609 4 Cl s 168 -7.239074 9 H s
72 -7.036921 3 C s 46 -6.215166 2 C pz
128 5.980832 5 H s 45 4.519486 2 C py
Vector 41 Occ=0.000000D+00 E= 1.680245D-01
MO Center= -3.8D-01, 5.0D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.885225 2 C s 72 -20.053329 3 C s
128 9.313555 5 H s 158 -9.164316 8 H s
44 8.264483 2 C px 75 -7.432026 3 C pz
46 -6.671506 2 C pz 17 5.657052 1 C pz
74 5.403975 3 C py 45 4.851036 2 C py
Vector 42 Occ=0.000000D+00 E= 1.866723D-01
MO Center= -8.7D-01, 6.8D-01, -9.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.322154 3 C s 43 -24.877533 2 C s
46 7.679011 2 C pz 44 -7.098922 2 C px
45 -5.583567 2 C py 75 4.084811 3 C pz
128 -3.478765 5 H s 74 -2.970164 3 C py
168 -2.392967 9 H s 157 -2.249570 8 H s
Vector 43 Occ=0.000000D+00 E= 1.911424D-01
MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.028067 6 H s 148 -4.028052 7 H s
16 -2.261819 1 C py 45 2.104062 2 C py
137 -2.035514 6 H s 147 2.035520 7 H s
17 -1.644521 1 C pz 46 1.529292 2 C pz
12 1.477874 1 C py 13 1.074611 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.026592D-01
MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -61.326616 2 C s 14 56.866209 1 C s
72 30.771160 3 C s 44 24.940542 2 C px
109 -22.224721 4 Cl s 46 16.799732 2 C pz
15 13.092531 1 C px 45 -12.215422 2 C py
73 -11.471089 3 C px 158 -5.431087 8 H s
Vector 45 Occ=0.000000D+00 E= 2.227745D-01
MO Center= 4.1D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 99.723331 3 C s 14 -68.488381 1 C s
44 -45.675827 2 C px 43 -28.941001 2 C s
46 29.060330 2 C pz 45 -21.130426 2 C py
75 17.480757 3 C pz 15 -16.860618 1 C px
74 -12.710660 3 C py 73 -10.126162 3 C px
Vector 46 Occ=0.000000D+00 E= 2.370481D-01
MO Center= 1.8D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 66.308507 3 C s 43 -45.000909 2 C s
44 -32.271751 2 C px 14 -27.914351 1 C s
75 13.833482 3 C pz 109 13.577700 4 Cl s
46 10.073625 2 C pz 74 -10.058633 3 C py
15 -8.006210 1 C px 45 -7.324772 2 C py
Vector 47 Occ=0.000000D+00 E= 2.457466D-01
MO Center= -7.4D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.315188 2 C s 109 -20.315280 4 Cl s
72 -10.870925 3 C s 44 5.747464 2 C px
112 4.659418 4 Cl pz 73 4.168769 3 C px
158 3.924025 8 H s 93 3.733126 4 Cl s
46 3.516660 2 C pz 111 -3.387971 4 Cl py
Vector 48 Occ=0.000000D+00 E= 2.986092D-01
MO Center= -1.4D+00, 2.7D-02, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.061430 1 C s 109 -11.416358 4 Cl s
10 5.973978 1 C s 46 5.917374 2 C pz
72 5.423869 3 C s 137 -5.317278 6 H s
147 -5.317282 7 H s 39 -4.313345 2 C s
45 -4.302666 2 C py 127 -3.594060 5 H s
Vector 49 Occ=0.000000D+00 E= 3.404394D-01
MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.100754 1 C s 44 13.071613 2 C px
109 -9.034109 4 Cl s 43 -8.919894 2 C s
73 -8.639919 3 C px 46 5.670944 2 C pz
10 5.198780 1 C s 168 4.464529 9 H s
45 -4.123471 2 C py 40 4.087953 2 C px
Vector 50 Occ=0.000000D+00 E= 3.570669D-01
MO Center= 2.2D-01, 7.1D-01, -9.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.312576 1 C s 44 24.235509 2 C px
109 -12.364306 4 Cl s 72 -10.519889 3 C s
39 -9.192779 2 C s 73 -9.174059 3 C px
75 -9.100370 3 C pz 158 -8.983874 8 H s
68 6.866741 3 C s 74 6.617081 3 C py
Vector 51 Occ=0.000000D+00 E= 4.127593D-01
MO Center= -3.7D-01, -1.4D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.704250 1 C py 137 -1.553829 6 H s
147 1.553731 7 H s 17 1.239193 1 C pz
138 -1.154549 6 H s 148 1.154500 7 H s
136 0.694768 6 H s 146 -0.694753 7 H s
45 -0.598952 2 C py 120 0.498579 4 Cl dxy
Vector 52 Occ=0.000000D+00 E= 4.153882D-01
MO Center= 1.0D-01, 2.1D-01, -2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.927512 3 C s 14 -24.156543 1 C s
44 -17.570576 2 C px 43 -9.949493 2 C s
68 9.741553 3 C s 46 9.500844 2 C pz
45 -6.908288 2 C py 10 -5.574063 1 C s
75 4.022604 3 C pz 15 -3.517945 1 C px
Vector 53 Occ=0.000000D+00 E= 4.191468D-01
MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.144956 3 C s 43 -6.658509 2 C s
44 -5.208107 2 C px 158 4.488696 8 H s
73 4.434531 3 C px 168 -4.375771 9 H s
93 -4.176662 4 Cl s 75 4.101279 3 C pz
10 3.526703 1 C s 46 3.496667 2 C pz
Vector 54 Occ=0.000000D+00 E= 4.312056D-01
MO Center= -1.2D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.835551 2 C s 72 -22.721286 3 C s
14 -14.325257 1 C s 46 -8.040477 2 C pz
39 -5.937524 2 C s 45 5.846417 2 C py
73 5.733282 3 C px 109 5.658660 4 Cl s
44 -2.554200 2 C px 35 2.457117 2 C s
Vector 55 Occ=0.000000D+00 E= 4.481172D-01
MO Center= -1.0D+00, 4.2D-02, -5.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.097507 1 C py 17 1.525151 1 C pz
138 -1.447655 6 H s 148 1.447655 7 H s
137 -1.343089 6 H s 147 1.343119 7 H s
45 -1.116209 2 C py 46 -0.811732 2 C pz
136 0.692557 6 H s 146 -0.692576 7 H s
Vector 56 Occ=0.000000D+00 E= 4.512707D-01
MO Center= 2.7D-01, -3.9D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.026802 4 Cl py 111 -0.951850 4 Cl py
108 0.746600 4 Cl pz 112 -0.692110 4 Cl pz
45 0.614570 2 C py 136 0.507825 6 H s
146 -0.507822 7 H s 120 0.505259 4 Cl dxy
46 0.446879 2 C pz 12 -0.406960 1 C py
Vector 57 Occ=0.000000D+00 E= 4.514912D-01
MO Center= -3.4D-01, 2.1D-01, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.862131 2 C s 14 14.537250 1 C s
10 9.824554 1 C s 44 5.668535 2 C px
46 4.171123 2 C pz 109 -3.977105 4 Cl s
72 3.364589 3 C s 45 -3.032935 2 C py
6 -2.976184 1 C s 128 -2.895933 5 H s
Vector 58 Occ=0.000000D+00 E= 4.771796D-01
MO Center= -1.2D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.767727 1 C s 43 -11.594679 2 C s
44 10.964421 2 C px 39 8.450711 2 C s
72 -6.801590 3 C s 10 -6.430329 1 C s
109 -5.865250 4 Cl s 15 4.666834 1 C px
35 -2.792018 2 C s 6 2.219453 1 C s
Vector 59 Occ=0.000000D+00 E= 4.842850D-01
MO Center= 3.6D-01, -2.1D-01, 2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.357965 4 Cl py 108 0.987440 4 Cl pz
137 0.831790 6 H s 147 -0.831776 7 H s
111 -0.789875 4 Cl py 104 -0.647355 4 Cl py
112 -0.574326 4 Cl pz 105 -0.470712 4 Cl pz
70 0.407857 3 C py 12 -0.396837 1 C py
Vector 60 Occ=0.000000D+00 E= 4.899022D-01
MO Center= 4.2D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.401297 2 C s 72 -12.531309 3 C s
14 -6.940586 1 C s 109 -5.672988 4 Cl s
168 4.957811 9 H s 73 -3.805411 3 C px
44 3.260294 2 C px 39 2.833269 2 C s
75 -2.639228 3 C pz 167 2.496761 9 H s
Vector 61 Occ=0.000000D+00 E= 5.116768D-01
MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.624225 1 C s 43 -7.732210 2 C s
44 7.069790 2 C px 15 3.490422 1 C px
10 3.200434 1 C s 158 -3.110788 8 H s
68 -3.053729 3 C s 128 2.780477 5 H s
109 -2.700455 4 Cl s 167 -1.894724 9 H s
Vector 62 Occ=0.000000D+00 E= 5.364851D-01
MO Center= -5.4D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -27.124909 3 C s 43 25.501242 2 C s
14 -10.158977 1 C s 46 -9.935862 2 C pz
109 9.978829 4 Cl s 39 -8.822208 2 C s
45 7.224607 2 C py 73 5.077568 3 C px
68 3.973726 3 C s 128 3.957783 5 H s
Vector 63 Occ=0.000000D+00 E= 5.462377D-01
MO Center= 4.0D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.598387 2 C s 14 -15.302131 1 C s
68 -10.933553 3 C s 44 -6.277137 2 C px
10 -5.985877 1 C s 72 -4.625859 3 C s
15 -3.925936 1 C px 64 3.875827 3 C s
73 3.776517 3 C px 46 -3.328118 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.464553D-01
MO Center= -1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.831825 2 C py 16 -0.784616 1 C py
138 0.780307 6 H s 148 -0.780425 7 H s
12 0.762294 1 C py 46 0.604202 2 C pz
111 -0.607029 4 Cl py 70 -0.595426 3 C py
17 -0.570338 1 C pz 13 0.554376 1 C pz
Vector 65 Occ=0.000000D+00 E= 5.604099D-01
MO Center= -1.3D+00, 1.5D-01, -2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.982545 6 H s 148 -2.982601 7 H s
12 2.781370 1 C py 137 -2.226117 6 H s
147 2.226220 7 H s 13 2.022396 1 C pz
16 -1.582002 1 C py 17 -1.150359 1 C pz
136 -0.922424 6 H s 146 0.922441 7 H s
Vector 66 Occ=0.000000D+00 E= 5.711125D-01
MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.584934 1 C s 39 8.091414 2 C s
44 7.657958 2 C px 68 -6.668398 3 C s
10 6.336626 1 C s 43 -5.631508 2 C s
15 4.348046 1 C px 109 -3.626432 4 Cl s
11 -2.930166 1 C px 72 -2.879293 3 C s
Vector 67 Occ=0.000000D+00 E= 5.832136D-01
MO Center= -9.5D-01, 5.6D-01, -7.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.346551 3 C s 43 -25.657285 2 C s
46 9.430069 2 C pz 10 9.141607 1 C s
45 -6.856816 2 C py 14 6.081722 1 C s
109 -5.664893 4 Cl s 127 -4.795311 5 H s
73 -3.973433 3 C px 75 3.266598 3 C pz
Vector 68 Occ=0.000000D+00 E= 5.935517D-01
MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.320406 3 C py 138 -1.094653 6 H s
148 1.094650 7 H s 71 0.960082 3 C pz
74 -0.903831 3 C py 41 -0.732408 2 C py
16 0.726356 1 C py 75 -0.657219 3 C pz
45 0.597548 2 C py 42 -0.532562 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.285627D-01
MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.546853 1 C py 137 -1.321242 6 H s
147 1.321105 7 H s 45 -1.152572 2 C py
13 1.124777 1 C pz 46 -0.838024 2 C pz
138 0.807846 6 H s 148 -0.807880 7 H s
41 0.653875 2 C py 136 -0.628056 6 H s
Vector 70 Occ=0.000000D+00 E= 6.329725D-01
MO Center= -6.2D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.127020 4 Cl s 93 -7.293774 4 Cl s
10 6.422331 1 C s 44 -5.423936 2 C px
39 -4.813369 2 C s 46 -3.900990 2 C pz
72 -3.593443 3 C s 137 -2.914181 6 H s
147 -2.914219 7 H s 45 2.836513 2 C py
Vector 71 Occ=0.000000D+00 E= 6.520644D-01
MO Center= -5.7D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.091199 4 Cl s 39 12.481702 2 C s
10 -12.365550 1 C s 14 -10.621680 1 C s
93 -9.346618 4 Cl s 43 -7.055138 2 C s
46 -6.964200 2 C pz 45 5.063815 2 C py
137 3.742423 6 H s 147 3.742456 7 H s
Vector 72 Occ=0.000000D+00 E= 6.795210D-01
MO Center= 5.1D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.246685 1 C s 44 21.024053 2 C px
109 -15.652586 4 Cl s 43 -14.426899 2 C s
73 -12.553830 3 C px 46 9.330717 2 C pz
10 9.093898 1 C s 45 -6.784660 2 C py
167 6.520578 9 H s 158 -6.457105 8 H s
Vector 73 Occ=0.000000D+00 E= 6.799395D-01
MO Center= 4.8D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.786561 2 C py 41 1.735430 2 C py
12 -1.559531 1 C py 46 -1.299451 2 C pz
42 1.261829 2 C pz 13 -1.133925 1 C pz
16 1.006113 1 C py 17 0.731634 1 C pz
138 -0.713675 6 H s 148 0.713702 7 H s
Vector 74 Occ=0.000000D+00 E= 7.206032D-01
MO Center= -4.1D-01, 4.2D-01, -5.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.537610 1 C s 72 -19.620815 3 C s
44 16.739603 2 C px 68 10.017201 3 C s
109 -8.098603 4 Cl s 15 6.838354 1 C px
10 -6.489601 1 C s 75 -5.470810 3 C pz
39 -5.331779 2 C s 40 -4.774476 2 C px
Vector 75 Occ=0.000000D+00 E= 7.387130D-01
MO Center= 1.2D-01, 4.8D-01, -6.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.362465 2 C s 72 -19.663210 3 C s
39 -17.420162 2 C s 68 13.037718 3 C s
14 -5.277576 1 C s 75 -4.637168 3 C pz
71 4.529291 3 C pz 46 -4.490060 2 C pz
42 4.392646 2 C pz 10 4.278327 1 C s
Vector 76 Occ=0.000000D+00 E= 7.773793D-01
MO Center= -4.2D-01, 2.9D-02, -4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.603337 3 C s 43 -10.699939 2 C s
39 8.815824 2 C s 44 -6.982895 2 C px
10 -6.129882 1 C s 68 -4.435955 3 C s
69 3.465213 3 C px 109 2.912967 4 Cl s
14 -2.599026 1 C s 75 2.339065 3 C pz
Vector 77 Occ=0.000000D+00 E= 8.126072D-01
MO Center= -2.2D-01, -1.5D-02, 2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.951995 1 C s 72 -15.912980 3 C s
44 10.993835 2 C px 10 -7.095064 1 C s
68 4.720187 3 C s 15 4.567612 1 C px
40 -3.904381 2 C px 46 -3.921631 2 C pz
75 -3.554708 3 C pz 42 3.365772 2 C pz
Vector 78 Occ=0.000000D+00 E= 8.517538D-01
MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.748997 2 C py 154 0.709587 7 H pz
143 0.633325 6 H py 42 0.544632 2 C pz
45 -0.463653 2 C py 83 0.444668 3 C dxy
133 -0.412191 5 H py 70 -0.377545 3 C py
144 -0.347429 6 H pz 46 -0.337157 2 C pz
Vector 79 Occ=0.000000D+00 E= 8.995503D-01
MO Center= 4.5D-01, 7.1D-01, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.836996 1 C s 40 -5.314537 2 C px
68 4.708682 3 C s 72 -4.592556 3 C s
69 3.531686 3 C px 93 -2.996356 4 Cl s
44 2.925970 2 C px 71 2.853570 3 C pz
166 -2.213100 9 H s 70 -2.074889 3 C py
Vector 80 Occ=0.000000D+00 E= 9.137785D-01
MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.552552 4 Cl py 25 0.545749 1 C dxy
83 -0.544599 3 C dxy 133 -0.525050 5 H py
136 0.520827 6 H s 146 -0.520831 7 H s
137 -0.514668 6 H s 147 0.514676 7 H s
41 -0.507706 2 C py 173 0.420509 9 H py
Vector 81 Occ=0.000000D+00 E= 9.356796D-01
MO Center= 1.5D-01, 5.5D-01, -7.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.695073 3 C s 10 10.442641 1 C s
43 -8.606197 2 C s 40 7.927636 2 C px
46 5.007326 2 C pz 44 -4.793467 2 C px
68 -4.490343 3 C s 45 -3.640949 2 C py
11 3.490635 1 C px 14 -3.370228 1 C s
Vector 82 Occ=0.000000D+00 E= 9.417468D-01
MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.721842 2 C py 70 -1.298315 3 C py
42 1.252009 2 C pz 71 -0.944009 3 C pz
12 -0.793775 1 C py 13 -0.577171 1 C pz
173 0.528482 9 H py 45 -0.503039 2 C py
85 0.459218 3 C dyy 87 -0.459217 3 C dzz
Vector 83 Occ=0.000000D+00 E= 9.555321D-01
MO Center= 1.6D-01, -1.0D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.959633 4 Cl s 10 -8.534036 1 C s
14 -6.289867 1 C s 42 -5.947115 2 C pz
40 -4.989019 2 C px 43 4.730906 2 C s
68 -4.664071 3 C s 41 4.324282 2 C py
92 -4.017977 4 Cl s 69 3.732801 3 C px
Vector 84 Occ=0.000000D+00 E= 1.011119D+00
MO Center= 1.1D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.927144 8 H py 70 0.910974 3 C py
136 -0.819142 6 H s 146 0.819143 7 H s
12 0.781615 1 C py 164 -0.674143 8 H pz
71 0.662371 3 C pz 173 -0.617176 9 H py
13 0.568328 1 C pz 27 -0.543857 1 C dyy
Vector 85 Occ=0.000000D+00 E= 1.027437D+00
MO Center= -2.4D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.442757 3 C s 39 -8.347370 2 C s
68 4.804659 3 C s 42 3.530681 2 C pz
43 -3.318623 2 C s 46 3.078012 2 C pz
10 2.692073 1 C s 41 -2.567242 2 C py
109 -2.484139 4 Cl s 69 -2.344516 3 C px
Vector 86 Occ=0.000000D+00 E= 1.093947D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.809472 1 C s 72 -7.038977 3 C s
39 -6.589335 2 C s 14 5.755897 1 C s
44 3.558952 2 C px 43 3.201060 2 C s
40 3.021075 2 C px 126 2.274491 5 H s
35 2.111003 2 C s 6 -2.061008 1 C s
Vector 87 Occ=0.000000D+00 E= 1.107763D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.250198 1 C py 136 -1.946649 6 H s
146 1.946659 7 H s 13 1.636136 1 C pz
16 -1.213304 1 C py 41 -1.091844 2 C py
83 -1.014043 3 C dxy 138 1.006211 6 H s
148 -1.006218 7 H s 17 -0.882191 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.118436D+00
MO Center= -9.5D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.272067 3 C s 43 -11.735222 2 C s
39 5.522189 2 C s 46 5.514553 2 C pz
44 -4.354930 2 C px 45 -4.009746 2 C py
68 3.513694 3 C s 10 -3.132899 1 C s
42 -2.981669 2 C pz 13 2.946008 1 C pz
Vector 89 Occ=0.000000D+00 E= 1.163677D+00
MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.241218 1 C py 13 1.629659 1 C pz
25 1.221401 1 C dxy 83 1.152545 3 C dxy
137 -0.941599 6 H s 147 0.941617 7 H s
26 0.888130 1 C dxz 41 -0.866769 2 C py
84 0.838039 3 C dxz 54 0.816928 2 C dxy
Vector 90 Occ=0.000000D+00 E= 1.180304D+00
MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.353338 1 C s 43 -12.842439 2 C s
10 7.619848 1 C s 44 7.358631 2 C px
109 -3.824701 4 Cl s 72 3.399544 3 C s
11 2.794045 1 C px 15 2.762698 1 C px
39 -2.405788 2 C s 35 -2.377457 2 C s
Vector 91 Occ=0.000000D+00 E= 1.222972D+00
MO Center= -7.7D-01, 4.0D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.689809 3 C s 39 -4.698198 2 C s
109 -4.115327 4 Cl s 72 3.734535 3 C s
46 3.590900 2 C pz 64 -3.226639 3 C s
43 -2.895806 2 C s 82 -2.654037 3 C dxx
14 2.634937 1 C s 45 -2.611030 2 C py
Vector 92 Occ=0.000000D+00 E= 1.239832D+00
MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.517440 1 C py 54 1.324697 2 C dxy
13 1.103379 1 C pz 25 -1.001911 1 C dxy
55 0.963228 2 C dxz 85 0.963214 3 C dyy
87 -0.963153 3 C dzz 136 -0.847570 6 H s
146 0.847591 7 H s 56 0.746906 2 C dyy
Vector 93 Occ=0.000000D+00 E= 1.257514D+00
MO Center= -1.4D+00, 1.5D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.785974 1 C s 43 -6.414092 2 C s
93 -4.610259 4 Cl s 44 2.787988 2 C px
39 2.578076 2 C s 42 2.533132 2 C pz
11 2.377949 1 C px 72 2.336165 3 C s
35 -2.281817 2 C s 40 -1.993742 2 C px
Vector 94 Occ=0.000000D+00 E= 1.273740D+00
MO Center= -4.0D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.630752 3 C s 69 -4.334520 3 C px
39 -3.681047 2 C s 64 -3.504036 3 C s
10 -3.367255 1 C s 42 3.286002 2 C pz
93 -2.813789 4 Cl s 85 -2.460140 3 C dyy
44 2.440352 2 C px 87 -2.412864 3 C dzz
Vector 95 Occ=0.000000D+00 E= 1.314684D+00
MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.782996 3 C s 43 -11.221943 2 C s
10 10.212349 1 C s 40 7.344148 2 C px
14 6.348717 1 C s 68 -6.174532 3 C s
109 -5.722851 4 Cl s 46 5.691137 2 C pz
73 -5.106957 3 C px 11 4.209653 1 C px
Vector 96 Occ=0.000000D+00 E= 1.365534D+00
MO Center= -5.2D-01, 3.1D-01, -4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.715335 3 C dxy 12 1.635202 1 C py
137 -1.377535 6 H s 147 1.377525 7 H s
84 -1.247252 3 C dxz 13 1.188996 1 C pz
54 1.026023 2 C dxy 56 -0.904982 2 C dyy
58 0.905018 2 C dzz 144 0.876796 6 H pz
Vector 97 Occ=0.000000D+00 E= 1.393658D+00
MO Center= -6.6D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.824711 2 C s 43 -17.541792 2 C s
72 13.022947 3 C s 68 -5.909574 3 C s
35 -3.711077 2 C s 56 -3.453095 2 C dyy
58 -3.166158 2 C dzz 11 -2.704338 1 C px
46 2.660573 2 C pz 24 -2.614917 1 C dxx
Vector 98 Occ=0.000000D+00 E= 1.425196D+00
MO Center= -7.8D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.829734 3 C s 43 -7.137047 2 C s
44 -6.058085 2 C px 14 -5.334399 1 C s
39 4.459094 2 C s 109 3.537774 4 Cl s
42 -3.304199 2 C pz 126 -3.153178 5 H s
69 2.896543 3 C px 75 2.809546 3 C pz
Vector 99 Occ=0.000000D+00 E= 1.443473D+00
MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.189673 2 C s 39 -12.219291 2 C s
14 -9.634482 1 C s 68 7.875298 3 C s
72 -7.686563 3 C s 44 -3.896094 2 C px
71 3.809594 3 C pz 157 3.440699 8 H s
73 3.345269 3 C px 10 2.886824 1 C s
Vector 100 Occ=0.000000D+00 E= 1.446586D+00
MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.873928 6 H s 146 -2.873846 7 H s
27 2.156437 1 C dyy 29 -2.156446 1 C dzz
12 -2.049154 1 C py 13 -1.490040 1 C pz
28 -1.397844 1 C dyz 138 -1.403503 6 H s
148 1.403461 7 H s 8 -1.209520 1 C py
Vector 101 Occ=0.000000D+00 E= 1.468355D+00
MO Center= -4.7D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.956638 1 C s 14 11.296932 1 C s
44 8.150416 2 C px 6 -5.878719 1 C s
68 5.040902 3 C s 43 -4.693844 2 C s
27 -4.659993 1 C dyy 24 -4.465398 1 C dxx
29 -4.454629 1 C dzz 109 -4.346882 4 Cl s
Vector 102 Occ=0.000000D+00 E= 1.483770D+00
MO Center= -5.9D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.372156 1 C s 68 -6.750481 3 C s
44 6.496585 2 C px 43 -3.913297 2 C s
109 -3.880810 4 Cl s 73 -3.524800 3 C px
158 -3.533037 8 H s 87 2.935120 3 C dzz
126 -2.842576 5 H s 167 2.758522 9 H s
Vector 103 Occ=0.000000D+00 E= 1.507540D+00
MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.586808 1 C dxy 26 2.608081 1 C dxz
136 2.455803 6 H s 146 -2.455826 7 H s
54 2.120841 2 C dxy 153 -1.697944 7 H py
144 -1.670726 6 H pz 12 -1.612697 1 C py
55 1.542139 2 C dxz 137 1.506494 6 H s
Vector 104 Occ=0.000000D+00 E= 1.512794D+00
MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.180752 3 C s 39 -9.837103 2 C s
14 5.883790 1 C s 72 -5.613739 3 C s
44 3.802465 2 C px 10 3.442063 1 C s
157 -2.442901 8 H s 86 -2.171360 3 C dyz
75 -2.045247 3 C pz 156 -2.037994 8 H s
Vector 105 Occ=0.000000D+00 E= 1.567828D+00
MO Center= -4.1D-01, 5.7D-01, -7.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.598885 3 C s 10 6.670323 1 C s
44 -5.939096 2 C px 14 -4.140798 1 C s
43 -3.805742 2 C s 166 -3.635417 9 H s
69 2.700112 3 C px 156 2.640613 8 H s
167 -2.647185 9 H s 82 2.379998 3 C dxx
Vector 106 Occ=0.000000D+00 E= 1.605733D+00
MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.490977 1 C s 6 5.297112 1 C s
43 -4.929031 2 C s 136 -3.502045 6 H s
146 -3.502041 7 H s 27 3.228425 1 C dyy
29 3.162335 1 C dzz 137 -3.069424 6 H s
147 -3.069419 7 H s 39 2.988384 2 C s
Vector 107 Occ=0.000000D+00 E= 1.698344D+00
MO Center= -6.2D-01, 9.1D-02, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.285011 1 C s 10 -6.579624 1 C s
44 5.047194 2 C px 43 -4.863119 2 C s
6 3.979233 1 C s 39 3.930098 2 C s
126 -3.820021 5 H s 93 3.402918 4 Cl s
55 3.284603 2 C dxz 109 -3.254711 4 Cl s
Vector 108 Occ=0.000000D+00 E= 1.816004D+00
MO Center= 6.9D-01, -4.2D-01, 5.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.320958 4 Cl s 109 -12.461190 4 Cl s
14 12.302510 1 C s 44 6.502916 2 C px
43 -6.211438 2 C s 46 5.499745 2 C pz
72 5.187167 3 C s 119 -4.760241 4 Cl dxx
124 -4.637039 4 Cl dzz 122 -4.539280 4 Cl dyy
Vector 109 Occ=0.000000D+00 E= 1.853899D+00
MO Center= -2.2D-01, 2.3D-01, -3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.090534 4 Cl s 82 5.214087 3 C dxx
166 -5.058843 9 H s 55 -4.318069 2 C dxz
10 -4.009296 1 C s 54 3.139770 2 C dxy
57 2.903184 2 C dyz 26 -2.241253 1 C dxz
58 -2.163920 2 C dzz 86 1.970176 3 C dyz
Vector 110 Occ=0.000000D+00 E= 1.984340D+00
MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.478999 3 C s 93 -6.360866 4 Cl s
156 -6.206502 8 H s 43 -5.699689 2 C s
53 -5.541992 2 C dxx 6 4.959739 1 C s
82 4.846274 3 C dxx 109 4.809943 4 Cl s
87 4.106355 3 C dzz 166 -3.990314 9 H s
Vector 111 Occ=0.000000D+00 E= 2.312893D+00
MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.707023 4 Cl py 101 1.560653 4 Cl py
105 -1.241216 4 Cl pz 102 1.134787 4 Cl pz
107 1.013375 4 Cl py 108 0.736849 4 Cl pz
95 -0.609841 4 Cl py 111 -0.526901 4 Cl py
136 0.520839 6 H s 146 -0.520838 7 H s
Vector 112 Occ=0.000000D+00 E= 2.402654D+00
MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.381696 4 Cl dxy 115 1.004664 4 Cl dxz
120 -0.895360 4 Cl dxy 121 -0.651038 4 Cl dxz
116 0.378724 4 Cl dyy 118 -0.378723 4 Cl dzz
25 0.316462 1 C dxy 54 0.275756 2 C dxy
122 -0.255441 4 Cl dyy 124 0.255439 4 Cl dzz
Vector 113 Occ=0.000000D+00 E= 2.413883D+00
MO Center= 6.1D-01, -6.3D-01, 8.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.223482 3 C s 14 -7.977748 1 C s
44 -5.696002 2 C px 43 -4.260373 2 C s
46 3.530144 2 C pz 45 -2.566850 2 C py
75 2.294557 3 C pz 15 -2.248748 1 C px
103 -2.076040 4 Cl px 10 1.779546 1 C s
Vector 114 Occ=0.000000D+00 E= 2.445961D+00
MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.227007 2 C s 72 -4.209634 3 C s
10 -3.199981 1 C s 39 3.036379 2 C s
14 -2.399550 1 C s 68 -1.673352 3 C s
46 -1.504639 2 C pz 6 1.317707 1 C s
109 1.216861 4 Cl s 45 1.094059 2 C py
Vector 115 Occ=0.000000D+00 E= 2.510269D+00
MO Center= 6.6D-02, -2.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.852080 4 Cl s 72 3.818632 3 C s
14 2.899695 1 C s 46 2.363616 2 C pz
68 2.309639 3 C s 43 -2.124106 2 C s
10 -2.083577 1 C s 40 -2.077695 2 C px
126 -1.916016 5 H s 45 -1.718638 2 C py
Vector 116 Occ=0.000000D+00 E= 2.532130D+00
MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.823050 4 Cl dyy 118 -0.823049 4 Cl dzz
122 -0.720520 4 Cl dyy 124 0.720517 4 Cl dzz
114 -0.668243 4 Cl dxy 120 0.583948 4 Cl dxy
117 -0.533466 4 Cl dyz 136 0.518932 6 H s
146 -0.518937 7 H s 115 -0.485899 4 Cl dxz
Vector 117 Occ=0.000000D+00 E= 2.590684D+00
MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.090329 2 C s 14 2.851598 1 C s
44 2.818542 2 C px 93 -2.749452 4 Cl s
68 -2.487008 3 C s 72 -2.141064 3 C s
82 1.985462 3 C dxx 166 -1.810331 9 H s
119 1.492673 4 Cl dxx 58 -1.415207 2 C dzz
Vector 118 Occ=0.000000D+00 E= 2.603419D+00
MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.156541 6 H s 146 -2.156545 7 H s
12 -1.224972 1 C py 138 -0.922818 6 H s
148 0.922819 7 H s 135 -0.910212 6 H s
145 0.910213 7 H s 13 -0.890709 1 C pz
16 0.893239 1 C py 153 -0.693182 7 H py
Vector 119 Occ=0.000000D+00 E= 2.750533D+00
MO Center= -1.6D-01, -1.2D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.101484 4 Cl s 14 -3.109116 1 C s
43 3.103685 2 C s 126 -3.113159 5 H s
39 -1.854691 2 C s 6 1.680073 1 C s
121 1.521338 4 Cl dxz 57 1.295158 2 C dyz
92 -1.228700 4 Cl s 42 -1.206429 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.808733D+00
MO Center= -3.7D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.812848 6 H s 146 -1.812865 7 H s
12 -1.070282 1 C py 37 -1.010689 2 C py
25 0.799611 1 C dxy 33 0.795624 2 C py
41 0.798652 2 C py 13 -0.778219 1 C pz
38 -0.734896 2 C pz 45 -0.663466 2 C py
Vector 121 Occ=0.000000D+00 E= 2.842103D+00
MO Center= -2.6D-01, 8.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.095178 3 C s 14 -4.838811 1 C s
156 4.566257 8 H s 43 -3.513572 2 C s
44 -2.976079 2 C px 82 -2.961547 3 C dxx
64 -2.843323 3 C s 10 2.646316 1 C s
46 2.575956 2 C pz 166 2.451789 9 H s
Vector 122 Occ=0.000000D+00 E= 2.870781D+00
MO Center= 3.3D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.478810 3 C s 14 6.355438 1 C s
44 3.992128 2 C px 166 -3.038135 9 H s
156 -2.635808 8 H s 109 -2.546759 4 Cl s
68 2.422418 3 C s 43 2.362884 2 C s
39 -2.066740 2 C s 136 2.056666 6 H s
Vector 123 Occ=0.000000D+00 E= 2.910696D+00
MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.091890 3 C py 37 -0.902323 2 C py
62 -0.791379 3 C py 67 0.793940 3 C pz
38 -0.656099 2 C pz 33 0.582976 2 C py
63 -0.575430 3 C pz 83 -0.473497 3 C dxy
34 0.423894 2 C pz 85 -0.367904 3 C dyy
Vector 124 Occ=0.000000D+00 E= 2.963042D+00
MO Center= 2.5D-01, 6.3D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.763686 9 H s 40 3.662508 2 C px
69 -3.484486 3 C px 93 -3.430501 4 Cl s
10 3.006936 1 C s 156 -2.352456 8 H s
42 1.793767 2 C pz 39 -1.661049 2 C s
71 -1.499354 3 C pz 43 1.442956 2 C s
Vector 125 Occ=0.000000D+00 E= 3.025664D+00
MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.335345 1 C s 43 -3.845411 2 C s
136 3.643390 6 H s 146 3.643389 7 H s
6 -3.452885 1 C s 126 3.365107 5 H s
166 3.280081 9 H s 64 -3.213205 3 C s
156 2.398589 8 H s 93 2.333964 4 Cl s
Vector 126 Occ=0.000000D+00 E= 3.141397D+00
MO Center= -3.0D-01, 4.3D-01, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.833001 1 C s 40 2.578154 2 C px
93 -2.374543 4 Cl s 14 1.854091 1 C s
68 -1.751949 3 C s 72 -1.691152 3 C s
71 -1.428992 3 C pz 136 -1.430079 6 H s
146 -1.430072 7 H s 11 1.366196 1 C px
Vector 127 Occ=0.000000D+00 E= 3.145625D+00
MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.846671 6 H s 146 -1.846678 7 H s
12 -1.204907 1 C py 25 0.974180 1 C dxy
13 -0.876118 1 C pz 77 0.761990 3 C dxy
8 -0.723736 1 C py 26 0.708348 1 C dxz
19 -0.562465 1 C dxy 78 0.554057 3 C dxz
Vector 128 Occ=0.000000D+00 E= 3.172889D+00
MO Center= -7.3D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.330574 2 C s 72 -3.544065 3 C s
39 -2.553667 2 C s 64 2.453667 3 C s
14 -2.189712 1 C s 68 -1.773548 3 C s
46 -1.600107 2 C pz 87 1.596311 3 C dzz
85 1.427081 3 C dyy 93 1.431132 4 Cl s
Vector 129 Occ=0.000000D+00 E= 3.178955D+00
MO Center= -3.4D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.852316 6 H s 146 -0.852347 7 H s
48 -0.581714 2 C dxy 79 0.558211 3 C dyy
81 -0.558214 3 C dzz 37 0.499746 2 C py
49 -0.422984 2 C dxz 38 0.363390 2 C pz
80 -0.361823 3 C dyz 135 -0.360351 6 H s
Vector 130 Occ=0.000000D+00 E= 3.229480D+00
MO Center= -4.9D-01, 4.9D-01, -6.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.927341 3 C dxy 25 0.913882 1 C dxy
19 -0.748528 1 C dxy 78 -0.674289 3 C dxz
26 0.664505 1 C dxz 136 0.627163 6 H s
146 -0.627156 7 H s 20 -0.544275 1 C dxz
83 0.510985 3 C dxy 27 0.417457 1 C dyy
Vector 131 Occ=0.000000D+00 E= 3.260461D+00
MO Center= -4.0D-01, 5.5D-01, -7.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.274707 2 C s 68 -3.968123 3 C s
14 -3.687722 1 C s 72 -2.801666 3 C s
126 -2.372401 5 H s 82 1.972664 3 C dxx
64 1.829509 3 C s 57 1.406930 2 C dyz
6 1.370711 1 C s 46 -1.367029 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.278211D+00
MO Center= -4.2D-01, 5.9D-01, -8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.779255 1 C s 68 2.723359 3 C s
10 2.517704 1 C s 43 -2.406279 2 C s
93 -2.196292 4 Cl s 44 2.146220 2 C px
42 2.035198 2 C pz 40 1.967136 2 C px
69 -1.836383 3 C px 39 -1.777651 2 C s
Vector 133 Occ=0.000000D+00 E= 3.405187D+00
MO Center= -7.6D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.428770 1 C s 72 6.794505 3 C s
43 -5.873270 2 C s 40 5.433319 2 C px
14 3.064112 1 C s 109 -3.077372 4 Cl s
11 3.004212 1 C px 46 3.007817 2 C pz
68 -2.599239 3 C s 45 -2.187054 2 C py
Vector 134 Occ=0.000000D+00 E= 3.466402D+00
MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.051306 1 C dxy 8 1.020429 1 C py
26 -0.764428 1 C dxz 9 0.741981 1 C pz
48 -0.662155 2 C dxy 144 0.603977 6 H pz
19 0.598928 1 C dxy 136 -0.598669 6 H s
146 0.598675 7 H s 153 0.598692 7 H py
Vector 135 Occ=0.000000D+00 E= 3.504172D+00
MO Center= -1.9D-01, 5.6D-01, -7.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.491297 3 C s 44 -3.224433 2 C px
14 -2.991121 1 C s 68 -2.699326 3 C s
166 -2.590033 9 H s 69 2.088439 3 C px
64 1.990617 3 C s 65 1.907912 3 C px
6 -1.718364 1 C s 136 1.680563 6 H s
Vector 136 Occ=0.000000D+00 E= 3.507091D+00
MO Center= -9.0D-01, 4.0D-01, -5.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.867976 3 C s 10 4.685771 1 C s
43 -3.955138 2 C s 68 -3.195520 3 C s
40 2.813989 2 C px 6 -2.772473 1 C s
11 2.689935 1 C px 42 -1.976290 2 C pz
29 -1.949258 1 C dzz 46 1.884548 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.564832D+00
MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.611089 2 C dxy 12 1.497525 1 C py
25 1.218100 1 C dxy 55 1.171442 2 C dxz
13 1.088865 1 C pz 136 -1.076815 6 H s
146 1.076846 7 H s 48 -0.907247 2 C dxy
26 0.885732 1 C dxz 19 -0.759595 1 C dxy
Vector 138 Occ=0.000000D+00 E= 3.573307D+00
MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.320871 1 C s 72 -3.168389 3 C s
126 3.154652 5 H s 156 -3.127722 8 H s
64 2.785232 3 C s 44 2.498119 2 C px
9 2.030596 1 C pz 10 1.959914 1 C s
109 -1.961936 4 Cl s 43 1.913026 2 C s
Vector 139 Occ=0.000000D+00 E= 3.615277D+00
MO Center= -1.4D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.937269 2 C s 68 -4.412595 3 C s
43 -4.207972 2 C s 72 3.039955 3 C s
42 -2.975081 2 C pz 53 2.633910 2 C dxx
6 -2.502514 1 C s 10 -2.429870 1 C s
24 -2.195816 1 C dxx 69 2.191040 3 C px
Vector 140 Occ=0.000000D+00 E= 3.622319D+00
MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.174361 6 H s 146 -3.174292 7 H s
8 -2.577735 1 C py 12 -1.888080 1 C py
9 -1.874358 1 C pz 13 -1.372872 1 C pz
153 -1.345306 7 H py 27 1.326820 1 C dyy
29 -1.326857 1 C dzz 144 -1.296073 6 H pz
Vector 141 Occ=0.000000D+00 E= 3.672617D+00
MO Center= -4.3D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -4.788585 8 H s 64 4.543063 3 C s
43 3.289953 2 C s 72 -3.184429 3 C s
166 -2.994168 9 H s 82 2.722121 3 C dxx
87 2.553808 3 C dzz 86 -2.344947 3 C dyz
126 -2.125281 5 H s 53 -2.099332 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.690134D+00
MO Center= 2.4D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.984094 2 C dxy 48 -0.763313 2 C dxy
56 0.740352 2 C dyy 58 -0.740350 2 C dzz
55 0.715552 2 C dxz 70 -0.669689 3 C py
50 -0.628107 2 C dyy 52 0.628107 2 C dzz
49 -0.555021 2 C dxz 25 0.543748 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.789250D+00
MO Center= -2.6D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.039993 2 C s 14 2.946250 1 C s
84 -2.632546 3 C dxz 156 2.540038 8 H s
72 1.989823 3 C s 83 1.914185 3 C dxy
67 1.704549 3 C pz 55 1.533368 2 C dxz
6 -1.504537 1 C s 26 1.485461 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.812526D+00
MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.719110 7 H pz 140 0.664687 6 H py
130 -0.588666 5 H py 154 -0.529498 7 H pz
143 -0.493496 6 H py 133 0.450452 5 H py
131 -0.428034 5 H pz 134 0.327534 5 H pz
141 -0.281551 6 H pz 41 0.197104 2 C py
Vector 145 Occ=0.000000D+00 E= 3.820269D+00
MO Center= -5.0D-01, 5.0D-01, -6.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.834093 1 C s 44 4.938772 2 C px
72 -3.450300 3 C s 28 -2.243394 1 C dyz
68 2.082602 3 C s 6 -2.040124 1 C s
40 -2.003112 2 C px 75 -1.865654 3 C pz
158 -1.788028 8 H s 53 1.734477 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.888180D+00
MO Center= -8.1D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.064292 2 C s 166 -3.790594 9 H s
72 -3.612424 3 C s 82 3.179152 3 C dxx
65 2.287782 3 C px 39 -1.841167 2 C s
55 -1.788845 2 C dxz 14 -1.716554 1 C s
40 1.572062 2 C px 172 1.395897 9 H px
Vector 147 Occ=0.000000D+00 E= 3.954044D+00
MO Center= -1.3D+00, 3.9D-01, -5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.680057 1 C dxy 139 0.627037 6 H px
149 -0.627038 7 H px 8 -0.553185 1 C py
160 0.526419 8 H py 26 0.494485 1 C dxz
19 -0.472700 1 C dxy 136 0.459729 6 H s
146 -0.459731 7 H s 142 -0.431872 6 H px
Vector 148 Occ=0.000000D+00 E= 3.976179D+00
MO Center= 7.4D-01, 8.7D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.775674 9 H py 173 -0.619107 9 H py
171 0.564012 9 H pz 160 0.463557 8 H py
174 -0.450168 9 H pz 77 -0.402666 3 C dxy
83 0.394687 3 C dxy 163 -0.382161 8 H py
70 0.372742 3 C py 161 0.337062 8 H pz
Vector 149 Occ=0.000000D+00 E= 4.009213D+00
MO Center= 2.2D-01, 9.2D-01, -1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.705224 3 C dxy 83 -0.695333 3 C dxy
160 0.603529 8 H py 163 -0.548276 8 H py
78 0.512783 3 C dxz 170 -0.509488 9 H py
84 -0.505593 3 C dxz 173 0.475003 9 H py
161 0.438837 8 H pz 164 -0.398662 8 H pz
Vector 150 Occ=0.000000D+00 E= 4.016910D+00
MO Center= -2.1D-01, 6.8D-01, -9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.566598 3 C s 14 -2.648026 1 C s
39 1.815005 2 C s 46 1.783625 2 C pz
44 -1.370108 2 C px 45 -1.296916 2 C py
109 -1.140955 4 Cl s 43 -1.110831 2 C s
53 -1.019561 2 C dxx 68 -0.918792 3 C s
Vector 151 Occ=0.000000D+00 E= 4.052876D+00
MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.694592 1 C s 39 -3.151662 2 C s
68 2.357910 3 C s 156 -1.491808 8 H s
40 -1.386690 2 C px 126 -1.391894 5 H s
11 -1.356420 1 C px 7 -1.217546 1 C px
137 -1.155533 6 H s 147 -1.155533 7 H s
Vector 152 Occ=0.000000D+00 E= 4.114149D+00
MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.774462 1 C py 130 0.771705 5 H py
133 -0.765273 5 H py 13 0.563132 1 C pz
131 0.561126 5 H pz 134 -0.556449 5 H pz
8 -0.515584 1 C py 27 0.498773 1 C dyy
29 -0.498773 1 C dzz 19 0.487014 1 C dxy
Vector 153 Occ=0.000000D+00 E= 4.145980D+00
MO Center= -1.6D+00, 1.0D-01, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.922836 3 C s 39 1.820652 2 C s
14 -1.154495 1 C s 28 -1.148668 1 C dyz
82 1.054320 3 C dxx 55 -1.043554 2 C dxz
71 -1.045620 3 C pz 42 -0.985796 2 C pz
13 0.927216 1 C pz 40 0.845037 2 C px
Vector 154 Occ=0.000000D+00 E= 4.159709D+00
MO Center= -1.8D-01, 6.8D-01, -9.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.776903 2 C s 68 -2.965263 3 C s
55 2.117193 2 C dxz 54 -1.539460 2 C dxy
166 1.479307 9 H s 82 -1.425891 3 C dxx
14 1.338531 1 C s 72 -1.263005 3 C s
69 1.219807 3 C px 57 -1.169583 2 C dyz
Vector 155 Occ=0.000000D+00 E= 4.182788D+00
MO Center= -6.6D-01, 6.6D-01, -9.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.420848 3 C s 64 -2.744078 3 C s
82 -2.708315 3 C dxx 39 -2.666464 2 C s
166 2.145054 9 H s 57 -2.099862 2 C dyz
14 -1.717333 1 C s 43 1.540354 2 C s
58 1.529857 2 C dzz 126 1.381828 5 H s
Vector 156 Occ=0.000000D+00 E= 4.263063D+00
MO Center= -1.3D+00, 2.5D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.516271 2 C s 10 3.296288 1 C s
93 -2.471726 4 Cl s 68 2.156639 3 C s
166 -1.995192 9 H s 82 1.687674 3 C dxx
11 1.548172 1 C px 42 1.488169 2 C pz
57 1.418768 2 C dyz 72 1.397000 3 C s
Vector 157 Occ=0.000000D+00 E= 4.479425D+00
MO Center= -2.7D-01, 5.5D-01, -7.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.703473 2 C s 72 4.492882 3 C s
14 4.445344 1 C s 68 -3.437433 3 C s
109 -3.434551 4 Cl s 39 3.186620 2 C s
93 2.529506 4 Cl s 46 2.459695 2 C pz
156 2.058290 8 H s 10 1.795299 1 C s
Vector 158 Occ=0.000000D+00 E= 4.593863D+00
MO Center= 6.1D-01, -3.4D-01, 4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.097727 4 Cl s 92 6.300942 4 Cl s
14 6.072916 1 C s 109 -5.734103 4 Cl s
119 -3.983183 4 Cl dxx 122 -3.873270 4 Cl dyy
124 -3.849187 4 Cl dzz 91 -3.421385 4 Cl s
44 3.003449 2 C px 116 -2.943710 4 Cl dyy
Vector 159 Occ=0.000000D+00 E= 4.772536D+00
MO Center= -5.8D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.477867 4 Cl s 109 -2.777018 4 Cl s
14 -2.756799 1 C s 43 2.546151 2 C s
6 -2.500921 1 C s 53 2.502119 2 C dxx
64 -2.311641 3 C s 82 -2.264686 3 C dxx
166 2.271994 9 H s 35 2.233345 2 C s
Vector 160 Occ=0.000000D+00 E= 5.067496D+00
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.190154 1 C s 44 3.344042 2 C px
109 -2.302009 4 Cl s 72 -2.220423 3 C s
73 -1.677606 3 C px 167 1.364602 9 H s
65 1.329782 3 C px 93 1.318190 4 Cl s
75 -1.216847 3 C pz 157 -1.118959 8 H s
Vector 161 Occ=0.000000D+00 E= 5.071096D+00
MO Center= -1.8D+00, 1.2D-02, -1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167590 1 C py 136 -0.875699 6 H s
146 0.875694 7 H s 150 0.860221 7 H py
9 0.848995 1 C pz 141 0.798486 6 H pz
19 -0.736598 1 C dxy 21 -0.599040 1 C dyy
23 0.599041 1 C dzz 20 -0.535606 1 C dxz
Vector 162 Occ=0.000000D+00 E= 5.106054D+00
MO Center= -1.1D-02, 7.2D-01, -9.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.683883 2 C s 14 -2.864677 1 C s
36 2.039645 2 C px 67 -1.979046 3 C pz
39 -1.935627 2 C s 44 -1.941954 2 C px
35 1.712391 2 C s 72 -1.627620 3 C s
38 -1.529163 2 C pz 84 1.462821 3 C dxz
Vector 163 Occ=0.000000D+00 E= 5.209658D+00
MO Center= -1.4D+00, 4.8D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.711348 2 C s 14 -1.860759 1 C s
55 -1.847506 2 C dxz 57 1.534487 2 C dyz
82 1.520532 3 C dxx 126 -1.401323 5 H s
44 -1.361133 2 C px 9 -1.342271 1 C pz
54 1.343365 2 C dxy 39 -1.303055 2 C s
Vector 164 Occ=0.000000D+00 E= 8.661990D+00
MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.854787 2 C s 39 -5.121023 2 C s
64 -5.085332 3 C s 35 -4.766829 2 C s
72 -3.415645 3 C s 14 -3.332425 1 C s
68 -3.023151 3 C s 47 2.376675 2 C dxx
50 2.364691 2 C dyy 52 2.355129 2 C dzz
Vector 165 Occ=0.000000D+00 E= 8.848960D+00
MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.417147 1 C s 6 6.464664 1 C s
14 3.610509 1 C s 21 -3.110455 1 C dyy
23 -3.106670 1 C dzz 18 -3.070270 1 C dxx
43 -2.874009 2 C s 29 -2.476983 1 C dzz
27 -2.436585 1 C dyy 24 -2.393057 1 C dxx
Vector 166 Occ=0.000000D+00 E= 8.970172D+00
MO Center= 1.4D-01, 5.9D-01, -8.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.463792 2 C s 68 -6.141986 3 C s
64 -4.444164 3 C s 35 4.095123 2 C s
43 -3.273800 2 C s 72 3.059618 3 C s
10 -2.719738 1 C s 79 2.287610 3 C dyy
81 2.287869 3 C dzz 76 2.269322 3 C dxx
Vector 167 Occ=0.000000D+00 E= 1.440510D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.268860 4 Cl s 92 4.878632 4 Cl s
90 -3.143868 4 Cl s 109 -3.071531 4 Cl s
113 -2.629075 4 Cl dxx 116 -2.632317 4 Cl dyy
118 -2.632855 4 Cl dzz 14 2.282714 1 C s
119 -2.085992 4 Cl dxx 122 -2.071507 4 Cl dyy
Vector 168 Occ=0.000000D+00 E= 2.596978D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.789260 4 Cl py 95 2.764647 4 Cl py
99 2.028136 4 Cl pz 96 2.010239 4 Cl pz
101 -1.972989 4 Cl py 102 -1.434606 4 Cl pz
104 1.049538 4 Cl py 105 0.763144 4 Cl pz
107 -0.509386 4 Cl py 108 -0.370386 4 Cl pz
Vector 169 Occ=0.000000D+00 E= 2.625974D+01
MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.006673 3 C s 97 -3.095193 4 Cl px
94 -3.076085 4 Cl px 14 -2.932148 1 C s
43 -2.587289 2 C s 44 -2.386989 2 C px
100 2.239563 4 Cl px 46 1.805665 2 C pz
45 -1.312941 2 C py 103 -1.291945 4 Cl px
Vector 170 Occ=0.000000D+00 E= 2.747260D+01
MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.591198 4 Cl pz 99 2.577978 4 Cl pz
10 2.388350 1 C s 102 -2.066501 4 Cl pz
43 -1.887860 2 C s 95 -1.884121 4 Cl py
98 -1.874508 4 Cl py 105 1.688931 4 Cl pz
94 1.633888 4 Cl px 97 1.625757 4 Cl px
Vector 171 Occ=0.000000D+00 E= 3.478206D+01
MO Center= 1.8D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.375321 2 C s 64 -5.359998 3 C s
39 -4.845070 2 C s 68 -4.763183 3 C s
14 -4.071790 1 C s 60 3.336342 3 C s
35 -3.193577 2 C s 72 -2.809697 3 C s
31 2.721551 2 C s 6 -2.111218 1 C s
Vector 172 Occ=0.000000D+00 E= 3.551644D+01
MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.854187 1 C s 6 5.732581 1 C s
2 -4.392052 1 C s 14 3.038269 1 C s
29 -2.723393 1 C dzz 21 -2.691435 1 C dyy
23 -2.683387 1 C dzz 18 -2.644471 1 C dxx
24 -2.645321 1 C dxx 27 -2.633789 1 C dyy
Vector 173 Occ=0.000000D+00 E= 3.581014D+01
MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.667263 2 C s 68 -6.800452 3 C s
43 -5.564488 2 C s 72 4.447165 3 C s
35 4.343072 2 C s 31 -3.606044 2 C s
64 -3.118240 3 C s 60 2.821026 3 C s
53 -2.510774 2 C dxx 58 -2.493569 2 C dzz
Vector 174 Occ=0.000000D+00 E= 2.213880D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.979048 4 Cl s 90 -1.766020 4 Cl s
88 -1.555287 4 Cl s 93 1.186950 4 Cl s
92 1.091814 4 Cl s 91 0.777018 4 Cl s
109 -0.708920 4 Cl s 113 -0.622683 4 Cl dxx
116 -0.623259 4 Cl dyy 118 -0.623358 4 Cl dzz
center of mass
--------------
x = 0.11089523 y = -0.08260062 z = 0.11359944
moments of inertia (a.u.)
------------------
314.272680838812 44.679724614074 -61.447200557070
44.679724614074 438.693793847738 144.180814202404
-61.447200557070 144.180814202404 345.241644691519
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.445393 -0.035307 -0.035307 -0.374780
1 0 1 0 0.299029 0.033189 0.033189 0.232650
1 0 0 1 -0.411250 -0.045651 -0.045651 -0.319949
2 2 0 0 -22.055016 -82.758771 -82.758771 143.462527
2 1 1 0 0.100690 10.652313 10.652313 -21.203935
2 1 0 1 -0.138476 -14.649926 -14.649926 29.161376
2 0 2 0 -24.117215 -43.549761 -43.549761 62.982308
2 0 1 1 -0.970680 39.021399 39.021399 -79.013478
2 0 0 2 -23.488057 -68.841849 -68.841849 114.195641
Line search:
step= 1.00 grad=-2.8D-05 hess= 1.0D-05 energy= -577.262027 mode=downhill
new step= 1.40 predicted energy= -577.262028
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 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 -1.62422887 0.21011758 -0.28897039
2 C 6.0000 -0.14159665 0.26240612 -0.36088260
3 C 6.0000 0.58747946 0.91194920 -1.25418835
4 Cl 17.0000 0.65495967 -0.65560563 0.90164303
5 H 1.0000 -2.06122729 0.79734504 -1.09657134
6 H 1.0000 -1.97773444 0.60340866 0.66604508
7 H 1.0000 -1.97773490 -0.81962901 -0.36868148
8 H 1.0000 0.09258271 1.47822751 -2.03298168
9 H 1.0000 1.66725467 0.89790026 -1.23486624
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 149.3998014551
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3640014414 0.2244883038 -0.3087287518
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Time after variat. SCF: 11.4
Time prior to 1st pass: 11.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620272713 -7.27D+02 8.24D-05 8.94D-06 11.7
d= 0,ls=0.0,diis 2 -577.2620285029 -1.23D-06 1.33D-05 5.02D-07 11.9
d= 0,ls=0.0,diis 3 -577.2620284883 1.46D-08 4.49D-06 6.38D-07 12.1
Total DFT energy = -577.262028488314
One electron energy = -1088.575001960735
Coulomb energy = 407.980253836632
Exchange-Corr. energy = -46.067081819285
Nuclear repulsion energy = 149.399801455074
Numeric. integr. density = 39.999997066320
Total iterative time = 0.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017284D+02
MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.653837 4 Cl s 88 0.411801 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.029839D+01
MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565139 2 C s 31 0.455231 2 C s
39 0.057601 2 C s 43 -0.051026 2 C s
72 0.028358 3 C s
Vector 3 Occ=2.000000D+00 E=-1.023553D+01
MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565107 1 C s 2 0.455034 1 C s
10 0.052188 1 C s 6 0.029549 1 C s
Vector 4 Occ=2.000000D+00 E=-1.022820D+01
MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565001 3 C s 60 0.455124 3 C s
68 0.049213 3 C s 64 0.031048 3 C s
Vector 5 Occ=2.000000D+00 E=-9.537988D+00
MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.609815 4 Cl s 90 0.503287 4 Cl s
89 -0.328081 4 Cl s 88 -0.121795 4 Cl s
Vector 6 Occ=2.000000D+00 E=-7.274476D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.886260 4 Cl pz 95 -0.644420 4 Cl py
94 0.560686 4 Cl px 99 0.237965 4 Cl pz
98 -0.173030 4 Cl py 97 0.150546 4 Cl px
102 0.039060 4 Cl pz 101 -0.028402 4 Cl py
Vector 7 Occ=2.000000D+00 E=-7.265526D+00
MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.996028 4 Cl py 96 0.724234 4 Cl pz
98 0.267369 4 Cl py 99 0.194410 4 Cl pz
101 0.042994 4 Cl py 102 0.031262 4 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.265018D+00
MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.096335 4 Cl px 96 -0.453717 4 Cl pz
95 0.329906 4 Cl py 97 0.294290 4 Cl px
99 -0.121793 4 Cl pz 98 0.088558 4 Cl py
100 0.047273 4 Cl px
Vector 9 Occ=2.000000D+00 E=-9.054389D-01
MO Center= 2.1D-01, -1.6D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.511191 4 Cl s 35 0.297558 2 C s
91 -0.286480 4 Cl s 93 0.189666 4 Cl s
90 -0.155443 4 Cl s 109 0.131442 4 Cl s
6 0.130073 1 C s 64 0.129918 3 C s
14 -0.128158 1 C s 31 -0.106051 2 C s
Vector 10 Occ=2.000000D+00 E=-7.917014D-01
MO Center= -1.6D-01, 9.7D-02, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.460864 4 Cl s 91 -0.254355 4 Cl s
6 -0.237350 1 C s 64 -0.214952 3 C s
35 -0.208779 2 C s 93 0.189035 4 Cl s
90 -0.138080 4 Cl s 14 -0.135632 1 C s
109 0.121781 4 Cl s 2 0.089083 1 C s
Vector 11 Occ=2.000000D+00 E=-7.325425D-01
MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.331141 1 C s 64 -0.328051 3 C s
36 -0.122650 2 C px 2 -0.119428 1 C s
72 -0.119576 3 C s 60 0.115060 3 C s
10 0.100645 1 C s 68 -0.095863 3 C s
32 -0.084849 2 C px 1 -0.079570 1 C s
Vector 12 Occ=2.000000D+00 E=-5.669264D-01
MO Center= 3.3D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.338642 2 C s 64 -0.207232 3 C s
92 -0.200348 4 Cl s 93 -0.150549 4 Cl s
105 -0.125521 4 Cl pz 7 0.124812 1 C px
6 -0.119327 1 C s 91 0.114495 4 Cl s
156 -0.108899 8 H s 31 -0.104139 2 C s
Vector 13 Occ=2.000000D+00 E=-4.966500D-01
MO Center= 7.9D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.190657 3 C px 166 0.182264 9 H s
105 -0.157895 4 Cl pz 93 -0.147465 4 Cl s
61 0.138572 3 C px 92 -0.123857 4 Cl s
38 0.116729 2 C pz 104 0.114809 4 Cl py
165 0.112191 9 H s 9 0.105542 1 C pz
Vector 14 Occ=2.000000D+00 E=-4.725232D-01
MO Center= -3.5D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.232003 3 C s 36 0.177484 2 C px
67 0.172962 3 C pz 156 -0.164884 8 H s
7 -0.163419 1 C px 103 0.150586 4 Cl px
126 0.129027 5 H s 66 -0.125765 3 C py
32 0.122063 2 C px 63 0.121555 3 C pz
Vector 15 Occ=2.000000D+00 E=-4.535391D-01
MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.211281 1 C py 136 0.184300 6 H s
146 -0.184300 7 H s 9 0.153627 1 C pz
4 0.145182 1 C py 12 0.124002 1 C py
135 0.121341 6 H s 145 -0.121341 7 H s
37 0.120297 2 C py 5 0.105565 1 C pz
Vector 16 Occ=2.000000D+00 E=-4.077928D-01
MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.200419 5 H s 9 0.195575 1 C pz
65 -0.144309 3 C px 8 -0.142207 1 C py
5 0.136048 1 C pz 125 -0.128911 5 H s
166 -0.127278 9 H s 136 0.125592 6 H s
146 0.125591 7 H s 13 0.120790 1 C pz
Vector 17 Occ=2.000000D+00 E=-3.896641D-01
MO Center= 1.7D-01, 3.5D-01, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.235410 4 Cl pz 104 -0.171171 4 Cl py
156 -0.159880 8 H s 7 0.157231 1 C px
36 -0.151153 2 C px 96 -0.150975 4 Cl pz
65 0.148427 3 C px 14 0.138976 1 C s
166 0.133739 9 H s 102 0.111616 4 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.606009D-01
MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.369688 4 Cl py 105 0.268808 4 Cl pz
95 -0.222491 4 Cl py 107 0.212721 4 Cl py
96 -0.161778 4 Cl pz 101 0.162448 4 Cl py
108 0.154674 4 Cl pz 102 0.118120 4 Cl pz
37 0.114238 2 C py 8 -0.104814 1 C py
Vector 19 Occ=2.000000D+00 E=-3.232829D-01
MO Center= 5.0D-01, -5.3D-01, 7.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.623786 3 C s 103 0.500560 4 Cl px
106 0.330739 4 Cl px 14 -0.311497 1 C s
94 -0.304139 4 Cl px 44 -0.264211 2 C px
43 -0.241095 2 C s 100 0.226536 4 Cl px
46 0.206107 2 C pz 105 -0.192324 4 Cl pz
Vector 20 Occ=2.000000D+00 E=-2.699768D-01
MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.262359 4 Cl py 66 -0.215672 3 C py
105 0.190767 4 Cl pz 107 0.189014 4 Cl py
70 -0.187100 3 C py 37 -0.175738 2 C py
67 -0.156820 3 C pz 95 -0.155384 4 Cl py
41 -0.145368 2 C py 62 -0.138343 3 C py
Vector 21 Occ=0.000000D+00 E=-7.546940D-03
MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.688752 2 C py 74 -0.603622 3 C py
46 0.500819 2 C pz 138 -0.478247 6 H s
148 0.478250 7 H s 75 -0.438899 3 C pz
41 0.362985 2 C py 70 -0.286036 3 C py
42 0.263935 2 C pz 37 0.240898 2 C py
Vector 22 Occ=0.000000D+00 E=-3.424961D-04
MO Center= -1.4D+00, 7.0D-01, -9.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.342690 1 C s 43 -4.171121 2 C s
72 1.854570 3 C s 158 -1.302883 8 H s
128 -1.195420 5 H s 44 1.123195 2 C px
138 -1.021837 6 H s 148 -1.021835 7 H s
15 0.579266 1 C px 168 -0.558860 9 H s
Vector 23 Occ=0.000000D+00 E= 2.211073D-02
MO Center= -8.3D-01, 2.4D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.725382 2 C s 72 -2.543608 3 C s
158 2.398755 8 H s 109 -1.931717 4 Cl s
14 1.597451 1 C s 138 -1.564583 6 H s
148 -1.564584 7 H s 73 1.183989 3 C px
168 -1.052953 9 H s 128 0.812428 5 H s
Vector 24 Occ=0.000000D+00 E= 2.554148D-02
MO Center= 1.2D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.041760 1 C s 168 3.711890 9 H s
72 -3.176471 3 C s 44 3.116244 2 C px
109 -2.146631 4 Cl s 43 -2.048437 2 C s
73 -2.055747 3 C px 128 -1.549276 5 H s
46 1.076354 2 C pz 15 0.910358 1 C px
Vector 25 Occ=0.000000D+00 E= 3.433721D-02
MO Center= 3.5D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.039116 1 C s 109 -7.292349 4 Cl s
44 6.344459 2 C px 43 -5.669367 2 C s
46 4.513565 2 C pz 72 4.481554 3 C s
73 -4.085096 3 C px 158 -3.593813 8 H s
45 -3.281922 2 C py 168 2.750754 9 H s
Vector 26 Occ=0.000000D+00 E= 4.794529D-02
MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.468596 6 H s 148 -3.468616 7 H s
16 -1.066485 1 C py 17 -0.775444 1 C pz
45 0.310656 2 C py 46 0.225814 2 C pz
137 -0.212475 6 H s 147 0.212464 7 H s
70 -0.143381 3 C py 41 0.114261 2 C py
Vector 27 Occ=0.000000D+00 E= 5.651830D-02
MO Center= -7.6D-01, 7.9D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.160872 2 C s 14 -5.989053 1 C s
158 -4.514036 8 H s 128 4.094786 5 H s
168 3.757130 9 H s 72 -3.078969 3 C s
15 -1.898258 1 C px 75 -1.702430 3 C pz
73 -1.541257 3 C px 17 1.414219 1 C pz
Vector 28 Occ=0.000000D+00 E= 6.284525D-02
MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.103813 2 C s 72 -15.867401 3 C s
14 -10.972144 1 C s 46 -6.313387 2 C pz
109 5.890299 4 Cl s 45 4.590610 2 C py
73 4.195865 3 C px 15 -3.366591 1 C px
44 -3.132750 2 C px 128 -2.371622 5 H s
Vector 29 Occ=0.000000D+00 E= 8.547551D-02
MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.854151 3 C s 46 5.678015 2 C pz
14 -4.951068 1 C s 109 -4.374707 4 Cl s
45 -4.128616 2 C py 128 -3.529057 5 H s
17 -3.297965 1 C pz 44 -2.779026 2 C px
16 2.398027 1 C py 73 -1.815857 3 C px
Vector 30 Occ=0.000000D+00 E= 8.912831D-02
MO Center= -3.7D-01, 9.5D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.523904 6 H s 148 -2.523920 7 H s
16 -2.038346 1 C py 17 -1.482118 1 C pz
74 -1.201553 3 C py 45 1.165635 2 C py
75 -0.873699 3 C pz 46 0.847517 2 C pz
137 0.751506 6 H s 147 -0.751514 7 H s
Vector 31 Occ=0.000000D+00 E= 9.772210D-02
MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.576133 1 C py 17 1.146040 1 C pz
111 -1.009827 4 Cl py 112 -0.734271 4 Cl pz
138 -0.665616 6 H s 148 0.665621 7 H s
45 -0.528598 2 C py 137 -0.500447 6 H s
147 0.500451 7 H s 107 0.487171 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.095369D-01
MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.198870 1 C s 72 -18.242202 3 C s
44 15.909315 2 C px 43 -9.417673 2 C s
15 7.594898 1 C px 158 -7.611656 8 H s
75 -6.015808 3 C pz 46 -5.436033 2 C pz
168 4.635670 9 H s 74 4.374226 3 C py
Vector 33 Occ=0.000000D+00 E= 1.148883D-01
MO Center= -3.5D-01, 2.1D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.180017 2 C s 72 -27.121230 3 C s
44 8.695925 2 C px 75 -5.859710 3 C pz
128 5.021525 5 H s 46 -4.547249 2 C pz
109 -4.542241 4 Cl s 73 4.350258 3 C px
74 4.260734 3 C py 45 3.306419 2 C py
Vector 34 Occ=0.000000D+00 E= 1.294397D-01
MO Center= -1.7D+00, 1.8D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.171764 1 C s 44 5.565166 2 C px
109 -4.081230 4 Cl s 138 -3.720639 6 H s
148 -3.720719 7 H s 168 -2.240400 9 H s
75 -2.168172 3 C pz 128 -1.784231 5 H s
46 1.632178 2 C pz 74 1.576538 3 C py
Vector 35 Occ=0.000000D+00 E= 1.348082D-01
MO Center= -2.8D-01, 9.3D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.806308 6 H s 148 -4.806293 7 H s
16 -3.998638 1 C py 17 -2.907448 1 C pz
45 1.472013 2 C py 111 -1.435139 4 Cl py
137 1.227586 6 H s 147 -1.227594 7 H s
46 1.070202 2 C pz 112 -1.043545 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.395389D-01
MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.357612 1 C s 72 -13.093002 3 C s
15 5.056347 1 C px 44 3.875851 2 C px
73 2.977670 3 C px 75 -2.617905 3 C pz
46 -2.036587 2 C pz 74 1.903549 3 C py
43 -1.599810 2 C s 68 1.595586 3 C s
Vector 37 Occ=0.000000D+00 E= 1.511610D-01
MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.403917 3 C s 44 -11.432896 2 C px
14 -11.296723 1 C s 43 -10.852726 2 C s
109 9.852183 4 Cl s 168 -7.390707 9 H s
73 6.001002 3 C px 75 5.565364 3 C pz
46 -4.724749 2 C pz 74 -4.046704 3 C py
Vector 38 Occ=0.000000D+00 E= 1.551974D-01
MO Center= 1.5D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.089237 8 H s 44 -5.248105 2 C px
72 -4.860037 3 C s 75 4.656817 3 C pz
43 4.162779 2 C s 74 -3.386064 3 C py
14 -3.118746 1 C s 46 -3.126022 2 C pz
15 -2.377663 1 C px 45 2.272967 2 C py
Vector 39 Occ=0.000000D+00 E= 1.584308D-01
MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.758074 2 C py 46 3.460134 2 C pz
74 -2.067763 3 C py 75 -1.503540 3 C pz
111 -1.482773 4 Cl py 16 -1.253249 1 C py
112 -1.078030 4 Cl pz 138 -1.004204 6 H s
148 1.004282 7 H s 17 -0.911492 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.591421D-01
MO Center= -2.9D-01, 3.4D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.407771 3 C px 43 8.375745 2 C s
14 -8.262594 1 C s 44 -7.743415 2 C px
109 7.233528 4 Cl s 168 -7.216133 9 H s
72 -7.100243 3 C s 46 -6.229234 2 C pz
128 5.994435 5 H s 45 4.529723 2 C py
Vector 41 Occ=0.000000D+00 E= 1.680282D-01
MO Center= -3.8D-01, 5.0D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.821753 2 C s 72 -19.972384 3 C s
128 9.314529 5 H s 158 -9.177300 8 H s
44 8.247348 2 C px 75 -7.426370 3 C pz
46 -6.660687 2 C pz 17 5.657742 1 C pz
74 5.399869 3 C py 45 4.843157 2 C py
Vector 42 Occ=0.000000D+00 E= 1.866695D-01
MO Center= -8.7D-01, 6.8D-01, -9.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.374712 3 C s 43 -24.876114 2 C s
46 7.707878 2 C pz 44 -7.117961 2 C px
45 -5.604557 2 C py 75 4.095591 3 C pz
128 -3.478612 5 H s 74 -2.978003 3 C py
168 -2.393319 9 H s 157 -2.249806 8 H s
Vector 43 Occ=0.000000D+00 E= 1.911609D-01
MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.028087 6 H s 148 -4.028072 7 H s
16 -2.260162 1 C py 45 2.101160 2 C py
137 -2.036150 6 H s 147 2.036158 7 H s
17 -1.643310 1 C pz 46 1.527155 2 C pz
12 1.477902 1 C py 13 1.074633 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.027058D-01
MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -61.081478 2 C s 14 56.712014 1 C s
72 30.765234 3 C s 44 24.905603 2 C px
109 -22.318111 4 Cl s 46 16.847745 2 C pz
15 13.055977 1 C px 45 -12.250334 2 C py
73 -11.455802 3 C px 158 -5.431109 8 H s
Vector 45 Occ=0.000000D+00 E= 2.227803D-01
MO Center= 4.1D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 99.229440 3 C s 14 -68.416329 1 C s
44 -45.552763 2 C px 46 28.959631 2 C pz
43 -28.542509 2 C s 45 -21.057194 2 C py
75 17.429146 3 C pz 15 -16.849653 1 C px
74 -12.673134 3 C py 73 -10.072633 3 C px
Vector 46 Occ=0.000000D+00 E= 2.370597D-01
MO Center= 1.8D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 66.483412 3 C s 43 -45.184776 2 C s
44 -32.321768 2 C px 14 -27.945242 1 C s
75 13.859502 3 C pz 109 13.623414 4 Cl s
46 10.141061 2 C pz 74 -10.077555 3 C py
15 -8.021891 1 C px 45 -7.373801 2 C py
Vector 47 Occ=0.000000D+00 E= 2.457397D-01
MO Center= -7.4D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.162664 2 C s 109 -20.282654 4 Cl s
72 -10.532830 3 C s 44 5.567731 2 C px
112 4.648000 4 Cl pz 73 4.177000 3 C px
158 3.950967 8 H s 93 3.729988 4 Cl s
46 3.575579 2 C pz 168 -3.414848 9 H s
Vector 48 Occ=0.000000D+00 E= 2.986672D-01
MO Center= -1.4D+00, 2.7D-02, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.121134 1 C s 109 -11.416795 4 Cl s
10 5.972531 1 C s 46 5.897443 2 C pz
72 5.343703 3 C s 137 -5.318110 6 H s
147 -5.318117 7 H s 39 -4.298745 2 C s
45 -4.288178 2 C py 127 -3.598707 5 H s
Vector 49 Occ=0.000000D+00 E= 3.401509D-01
MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.907065 1 C s 44 12.934831 2 C px
109 -9.006329 4 Cl s 43 -8.868646 2 C s
73 -8.595870 3 C px 46 5.673312 2 C pz
10 5.171898 1 C s 168 4.431801 9 H s
45 -4.125197 2 C py 40 4.075902 2 C px
Vector 50 Occ=0.000000D+00 E= 3.568918D-01
MO Center= 2.2D-01, 7.1D-01, -9.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.311446 1 C s 44 24.209960 2 C px
109 -12.432031 4 Cl s 72 -10.381067 3 C s
39 -9.173908 2 C s 73 -9.190996 3 C px
75 -9.082262 3 C pz 158 -8.984109 8 H s
68 6.843949 3 C s 74 6.603919 3 C py
Vector 51 Occ=0.000000D+00 E= 4.126882D-01
MO Center= -3.7D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.699396 1 C py 137 -1.550622 6 H s
147 1.550574 7 H s 17 1.235638 1 C pz
138 -1.151667 6 H s 148 1.151654 7 H s
136 0.693358 6 H s 146 -0.693356 7 H s
45 -0.596207 2 C py 120 0.500204 4 Cl dxy
Vector 52 Occ=0.000000D+00 E= 4.155237D-01
MO Center= 1.0D-01, 2.1D-01, -2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.749702 3 C s 14 -24.110137 1 C s
44 -17.512466 2 C px 43 -9.844492 2 C s
68 9.735048 3 C s 46 9.454504 2 C pz
45 -6.874570 2 C py 10 -5.594992 1 C s
75 3.998474 3 C pz 15 -3.503185 1 C px
Vector 53 Occ=0.000000D+00 E= 4.191091D-01
MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.160362 3 C s 43 -6.605920 2 C s
44 -5.272951 2 C px 158 4.505595 8 H s
73 4.466135 3 C px 168 -4.396164 9 H s
93 -4.179389 4 Cl s 75 4.115001 3 C pz
10 3.483709 1 C s 46 3.484201 2 C pz
Vector 54 Occ=0.000000D+00 E= 4.312172D-01
MO Center= -1.1D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.777956 2 C s 72 -22.679688 3 C s
14 -14.302235 1 C s 46 -8.034085 2 C pz
39 -5.958345 2 C s 45 5.841771 2 C py
73 5.723650 3 C px 109 5.652744 4 Cl s
44 -2.555595 2 C px 35 2.458663 2 C s
Vector 55 Occ=0.000000D+00 E= 4.480905D-01
MO Center= -9.9D-01, 3.9D-02, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.098706 1 C py 17 1.525960 1 C pz
138 -1.449835 6 H s 148 1.449873 7 H s
137 -1.344978 6 H s 147 1.344982 7 H s
45 -1.121386 2 C py 46 -0.815385 2 C pz
136 0.689185 6 H s 146 -0.689199 7 H s
Vector 56 Occ=0.000000D+00 E= 4.512600D-01
MO Center= 2.6D-01, -3.9D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.033762 4 Cl py 111 -0.953070 4 Cl py
108 0.751651 4 Cl pz 112 -0.692969 4 Cl pz
45 0.601293 2 C py 136 0.513842 6 H s
146 -0.513830 7 H s 120 0.499342 4 Cl dxy
46 0.437379 2 C pz 12 -0.414017 1 C py
Vector 57 Occ=0.000000D+00 E= 4.515497D-01
MO Center= -3.4D-01, 2.1D-01, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.763302 2 C s 14 14.379290 1 C s
10 9.824379 1 C s 44 5.581692 2 C px
46 4.184991 2 C pz 109 -3.969593 4 Cl s
72 3.422789 3 C s 45 -3.043017 2 C py
6 -2.979701 1 C s 128 -2.894538 5 H s
Vector 58 Occ=0.000000D+00 E= 4.771439D-01
MO Center= -1.2D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.781041 1 C s 43 -11.668953 2 C s
44 10.938019 2 C px 39 8.448394 2 C s
72 -6.697794 3 C s 10 -6.396791 1 C s
109 -5.876396 4 Cl s 15 4.666271 1 C px
35 -2.790878 2 C s 6 2.210947 1 C s
Vector 59 Occ=0.000000D+00 E= 4.843287D-01
MO Center= 3.6D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.354792 4 Cl py 108 0.985132 4 Cl pz
137 0.830268 6 H s 147 -0.830259 7 H s
111 -0.785924 4 Cl py 104 -0.646327 4 Cl py
112 -0.571456 4 Cl pz 105 -0.469964 4 Cl pz
70 0.407454 3 C py 12 -0.396026 1 C py
Vector 60 Occ=0.000000D+00 E= 4.898485D-01
MO Center= 4.3D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.288141 2 C s 72 -12.466906 3 C s
14 -6.845797 1 C s 109 -5.720641 4 Cl s
168 4.968317 9 H s 73 -3.831948 3 C px
44 3.293492 2 C px 39 2.886882 2 C s
75 -2.633791 3 C pz 167 2.505003 9 H s
Vector 61 Occ=0.000000D+00 E= 5.116351D-01
MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.611120 1 C s 43 -7.718845 2 C s
44 7.069611 2 C px 15 3.484595 1 C px
10 3.193228 1 C s 158 -3.123292 8 H s
68 -3.074787 3 C s 128 2.782829 5 H s
109 -2.727038 4 Cl s 167 -1.886842 9 H s
Vector 62 Occ=0.000000D+00 E= 5.364291D-01
MO Center= -5.4D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -27.062099 3 C s 43 25.430169 2 C s
14 -10.213509 1 C s 109 10.024333 4 Cl s
46 -9.946656 2 C pz 39 -8.795095 2 C s
45 7.232456 2 C py 73 5.063135 3 C px
128 3.959076 5 H s 68 3.938692 3 C s
Vector 63 Occ=0.000000D+00 E= 5.463389D-01
MO Center= 4.0D-01, 9.4D-01, -1.3D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.579433 2 C s 14 -15.367234 1 C s
68 -10.931687 3 C s 44 -6.327398 2 C px
10 -5.976241 1 C s 72 -4.586206 3 C s
15 -3.940241 1 C px 64 3.872304 3 C s
73 3.774690 3 C px 46 -3.333443 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.464794D-01
MO Center= -1.2D-01, 4.7D-01, -6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.832558 2 C py 16 -0.785176 1 C py
138 0.782395 6 H s 148 -0.782605 7 H s
12 0.764257 1 C py 111 -0.607450 4 Cl py
46 0.604179 2 C pz 70 -0.593844 3 C py
17 -0.570593 1 C pz 13 0.555854 1 C pz
Vector 65 Occ=0.000000D+00 E= 5.604143D-01
MO Center= -1.3D+00, 1.5D-01, -2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.980608 6 H s 148 -2.980663 7 H s
12 2.778651 1 C py 137 -2.224242 6 H s
147 2.224333 7 H s 13 2.020423 1 C pz
16 -1.581141 1 C py 17 -1.149740 1 C pz
136 -0.921379 6 H s 146 0.921397 7 H s
Vector 66 Occ=0.000000D+00 E= 5.711156D-01
MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.530562 1 C s 39 8.090835 2 C s
44 7.646935 2 C px 68 -6.664710 3 C s
10 6.313376 1 C s 43 -5.555234 2 C s
15 4.338522 1 C px 109 -3.623195 4 Cl s
11 -2.928783 1 C px 72 -2.920279 3 C s
Vector 67 Occ=0.000000D+00 E= 5.832891D-01
MO Center= -9.5D-01, 5.6D-01, -7.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.266818 3 C s 43 -25.611308 2 C s
46 9.431225 2 C pz 10 9.157146 1 C s
45 -6.857658 2 C py 14 6.138830 1 C s
109 -5.694633 4 Cl s 127 -4.800413 5 H s
73 -3.963568 3 C px 75 3.252827 3 C pz
Vector 68 Occ=0.000000D+00 E= 5.935497D-01
MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.319944 3 C py 138 -1.097522 6 H s
148 1.097518 7 H s 71 0.959744 3 C pz
74 -0.903301 3 C py 16 0.728673 1 C py
41 -0.730544 2 C py 75 -0.656827 3 C pz
45 0.595728 2 C py 17 0.529857 1 C pz
Vector 69 Occ=0.000000D+00 E= 6.285529D-01
MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.548804 1 C py 137 -1.323092 6 H s
147 1.322987 7 H s 45 -1.153643 2 C py
13 1.126186 1 C pz 46 -0.838767 2 C pz
138 0.809721 6 H s 148 -0.809752 7 H s
41 0.654361 2 C py 136 -0.629103 6 H s
Vector 70 Occ=0.000000D+00 E= 6.329715D-01
MO Center= -6.2D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.094142 4 Cl s 93 -7.285111 4 Cl s
10 6.460572 1 C s 44 -5.400197 2 C px
39 -4.801825 2 C s 46 -3.867687 2 C pz
72 -3.536642 3 C s 137 -2.921056 6 H s
147 -2.921083 7 H s 45 2.812289 2 C py
Vector 71 Occ=0.000000D+00 E= 6.520719D-01
MO Center= -5.4D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.147731 4 Cl s 10 -12.382634 1 C s
39 12.444141 2 C s 14 -10.624690 1 C s
93 -9.361793 4 Cl s 43 -7.038743 2 C s
46 -7.000304 2 C pz 45 5.090067 2 C py
137 3.738126 6 H s 147 3.738165 7 H s
Vector 72 Occ=0.000000D+00 E= 6.794711D-01
MO Center= 5.1D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.139083 1 C s 44 20.952353 2 C px
109 -15.678381 4 Cl s 43 -14.451929 2 C s
73 -12.551591 3 C px 46 9.374460 2 C pz
10 9.064059 1 C s 45 -6.816497 2 C py
167 6.512679 9 H s 158 -6.449488 8 H s
Vector 73 Occ=0.000000D+00 E= 6.798595D-01
MO Center= 5.5D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.785087 2 C py 41 1.733952 2 C py
12 -1.559770 1 C py 46 -1.298524 2 C pz
42 1.260749 2 C pz 13 -1.134082 1 C pz
16 1.005066 1 C py 17 0.730892 1 C pz
138 -0.713750 6 H s 148 0.713786 7 H s
Vector 74 Occ=0.000000D+00 E= 7.206016D-01
MO Center= -4.0D-01, 4.3D-01, -5.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.487227 1 C s 72 -19.854011 3 C s
44 16.800364 2 C px 68 10.177697 3 C s
109 -8.132308 4 Cl s 15 6.836969 1 C px
10 -6.405361 1 C s 39 -5.563844 2 C s
75 -5.534949 3 C pz 40 -4.791369 2 C px
Vector 75 Occ=0.000000D+00 E= 7.383853D-01
MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.286278 2 C s 72 -19.364762 3 C s
39 -17.320194 2 C s 68 12.866465 3 C s
14 -5.652726 1 C s 75 -4.570162 3 C pz
71 4.488365 3 C pz 46 -4.455482 2 C pz
10 4.380776 1 C s 42 4.334421 2 C pz
Vector 76 Occ=0.000000D+00 E= 7.773389D-01
MO Center= -4.2D-01, 2.9D-02, -3.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.586295 3 C s 43 -10.719069 2 C s
39 8.830417 2 C s 44 -6.967022 2 C px
10 -6.120420 1 C s 68 -4.453552 3 C s
69 3.462689 3 C px 109 2.915494 4 Cl s
14 -2.560852 1 C s 75 2.340241 3 C pz
Vector 77 Occ=0.000000D+00 E= 8.128895D-01
MO Center= -2.2D-01, -1.5D-02, 2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.917646 1 C s 72 -15.863875 3 C s
44 10.971388 2 C px 10 -7.065787 1 C s
68 4.726630 3 C s 15 4.559706 1 C px
46 -3.913722 2 C pz 40 -3.890531 2 C px
75 -3.549658 3 C pz 42 3.375557 2 C pz
Vector 78 Occ=0.000000D+00 E= 8.518931D-01
MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.752006 2 C py 154 0.709620 7 H pz
143 0.633295 6 H py 42 0.546809 2 C pz
45 -0.464943 2 C py 83 0.445336 3 C dxy
133 -0.411645 5 H py 70 -0.378797 3 C py
144 -0.347628 6 H pz 46 -0.338085 2 C pz
Vector 79 Occ=0.000000D+00 E= 8.996237D-01
MO Center= 4.5D-01, 7.1D-01, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.828660 1 C s 40 -5.288345 2 C px
68 4.693064 3 C s 72 -4.560411 3 C s
69 3.528811 3 C px 93 -3.021047 4 Cl s
44 2.911308 2 C px 71 2.846505 3 C pz
166 -2.212184 9 H s 70 -2.069754 3 C py
Vector 80 Occ=0.000000D+00 E= 9.138424D-01
MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.553974 4 Cl py 25 0.546100 1 C dxy
83 -0.546142 3 C dxy 133 -0.526141 5 H py
136 0.519531 6 H s 146 -0.519535 7 H s
41 -0.513963 2 C py 137 -0.515175 6 H s
147 0.515177 7 H s 173 0.418969 9 H py
Vector 81 Occ=0.000000D+00 E= 9.357809D-01
MO Center= 1.5D-01, 5.4D-01, -7.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.680997 3 C s 10 10.500625 1 C s
43 -8.598029 2 C s 40 7.965913 2 C px
46 5.013440 2 C pz 44 -4.790015 2 C px
68 -4.451876 3 C s 45 -3.645390 2 C py
11 3.505108 1 C px 14 -3.355099 1 C s
Vector 82 Occ=0.000000D+00 E= 9.416753D-01
MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.719184 2 C py 70 -1.295128 3 C py
42 1.250054 2 C pz 71 -0.941697 3 C pz
12 -0.793752 1 C py 13 -0.577154 1 C pz
173 0.529132 9 H py 45 -0.503039 2 C py
85 0.459613 3 C dyy 87 -0.459611 3 C dzz
Vector 83 Occ=0.000000D+00 E= 9.551980D-01
MO Center= 1.7D-01, -9.7D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.957542 4 Cl s 10 -8.442737 1 C s
14 -6.249801 1 C s 42 -5.947622 2 C pz
40 -4.940856 2 C px 68 -4.675610 3 C s
43 4.637932 2 C s 41 4.324645 2 C py
92 -4.016611 4 Cl s 69 3.723291 3 C px
Vector 84 Occ=0.000000D+00 E= 1.011081D+00
MO Center= 1.1D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.927389 8 H py 70 0.912445 3 C py
136 -0.817765 6 H s 146 0.817766 7 H s
12 0.778067 1 C py 164 -0.674321 8 H pz
71 0.663443 3 C pz 173 -0.617959 9 H py
13 0.565754 1 C pz 27 -0.543596 1 C dyy
Vector 85 Occ=0.000000D+00 E= 1.027464D+00
MO Center= -2.4D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.417496 3 C s 39 -8.334027 2 C s
68 4.796823 3 C s 42 3.529495 2 C pz
43 -3.287082 2 C s 46 3.074184 2 C pz
10 2.682886 1 C s 41 -2.566381 2 C py
109 -2.488429 4 Cl s 69 -2.341940 3 C px
Vector 86 Occ=0.000000D+00 E= 1.093969D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.802755 1 C s 72 -6.979654 3 C s
39 -6.580668 2 C s 14 5.731430 1 C s
44 3.535414 2 C px 43 3.176870 2 C s
40 3.015742 2 C px 126 2.274308 5 H s
35 2.107565 2 C s 6 -2.060098 1 C s
Vector 87 Occ=0.000000D+00 E= 1.107895D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.248473 1 C py 136 -1.945353 6 H s
146 1.945369 7 H s 13 1.634867 1 C pz
16 -1.212699 1 C py 41 -1.091256 2 C py
83 -1.011985 3 C dxy 138 1.005538 6 H s
148 -1.005548 7 H s 17 -0.881743 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.118534D+00
MO Center= -9.5D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.190295 3 C s 43 -11.673721 2 C s
39 5.543744 2 C s 46 5.491057 2 C pz
44 -4.340403 2 C px 45 -3.992660 2 C py
68 3.513868 3 C s 10 -3.157378 1 C s
42 -2.987587 2 C pz 13 2.943933 1 C pz
Vector 89 Occ=0.000000D+00 E= 1.163778D+00
MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.240647 1 C py 13 1.629234 1 C pz
25 1.219872 1 C dxy 83 1.154614 3 C dxy
137 -0.941631 6 H s 147 0.941641 7 H s
26 0.887017 1 C dxz 41 -0.865093 2 C py
84 0.839543 3 C dxz 54 0.817593 2 C dxy
Vector 90 Occ=0.000000D+00 E= 1.180426D+00
MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.325672 1 C s 43 -12.820567 2 C s
10 7.617277 1 C s 44 7.348913 2 C px
109 -3.846270 4 Cl s 72 3.431929 3 C s
11 2.794523 1 C px 15 2.755115 1 C px
39 -2.410476 2 C s 35 -2.374782 2 C s
Vector 91 Occ=0.000000D+00 E= 1.223138D+00
MO Center= -7.7D-01, 4.0D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.675354 3 C s 39 -4.698495 2 C s
109 -4.111635 4 Cl s 72 3.714565 3 C s
46 3.581713 2 C pz 64 -3.232723 3 C s
43 -2.821340 2 C s 82 -2.660839 3 C dxx
45 -2.604348 2 C py 14 2.570779 1 C s
Vector 92 Occ=0.000000D+00 E= 1.239647D+00
MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.521012 1 C py 54 1.323164 2 C dxy
13 1.105962 1 C pz 25 -1.003858 1 C dxy
55 0.962101 2 C dxz 85 0.963170 3 C dyy
87 -0.963162 3 C dzz 136 -0.851966 6 H s
146 0.851979 7 H s 56 0.745594 2 C dyy
Vector 93 Occ=0.000000D+00 E= 1.257453D+00
MO Center= -1.4D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.770555 1 C s 43 -6.383584 2 C s
93 -4.608427 4 Cl s 44 2.779991 2 C px
39 2.546028 2 C s 42 2.528731 2 C pz
11 2.397933 1 C px 72 2.355019 3 C s
35 -2.270398 2 C s 40 -1.974474 2 C px
Vector 94 Occ=0.000000D+00 E= 1.273646D+00
MO Center= -3.9D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.653802 3 C s 69 -4.338220 3 C px
39 -3.696909 2 C s 64 -3.499971 3 C s
10 -3.368614 1 C s 42 3.304164 2 C pz
93 -2.833275 4 Cl s 44 2.462136 2 C px
85 -2.458830 3 C dyy 41 -2.402534 2 C py
Vector 95 Occ=0.000000D+00 E= 1.314516D+00
MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.781278 3 C s 43 -11.163016 2 C s
10 10.205767 1 C s 40 7.328973 2 C px
14 6.324378 1 C s 68 -6.130675 3 C s
109 -5.746195 4 Cl s 46 5.701925 2 C pz
73 -5.095154 3 C px 11 4.211321 1 C px
Vector 96 Occ=0.000000D+00 E= 1.365433D+00
MO Center= -5.2D-01, 3.1D-01, -4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.716471 3 C dxy 12 1.628566 1 C py
137 -1.373912 6 H s 147 1.373903 7 H s
84 -1.248079 3 C dxz 13 1.184169 1 C pz
54 1.023402 2 C dxy 56 -0.908019 2 C dyy
58 0.908050 2 C dzz 144 0.874079 6 H pz
Vector 97 Occ=0.000000D+00 E= 1.393655D+00
MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.849318 2 C s 43 -17.592519 2 C s
72 13.047919 3 C s 68 -5.915904 3 C s
35 -3.718275 2 C s 56 -3.459806 2 C dyy
58 -3.170881 2 C dzz 11 -2.691331 1 C px
46 2.687878 2 C pz 24 -2.610126 1 C dxx
Vector 98 Occ=0.000000D+00 E= 1.425080D+00
MO Center= -7.7D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.869390 3 C s 43 -7.219823 2 C s
44 -6.029657 2 C px 14 -5.260304 1 C s
39 4.514444 2 C s 109 3.524236 4 Cl s
42 -3.310689 2 C pz 126 -3.144113 5 H s
69 2.889416 3 C px 75 2.809276 3 C pz
Vector 99 Occ=0.000000D+00 E= 1.443364D+00
MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.097650 2 C s 39 -12.152096 2 C s
14 -9.666601 1 C s 68 7.844521 3 C s
72 -7.612539 3 C s 44 -3.944503 2 C px
71 3.792327 3 C pz 157 3.446972 8 H s
73 3.354224 3 C px 40 -2.881788 2 C px
Vector 100 Occ=0.000000D+00 E= 1.446580D+00
MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.872399 6 H s 146 -2.872321 7 H s
27 2.155539 1 C dyy 29 -2.155533 1 C dzz
12 -2.049825 1 C py 13 -1.490530 1 C pz
28 -1.397263 1 C dyz 138 -1.402717 6 H s
148 1.402672 7 H s 8 -1.209353 1 C py
Vector 101 Occ=0.000000D+00 E= 1.468441D+00
MO Center= -4.6D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.949132 1 C s 14 11.224815 1 C s
44 8.115464 2 C px 6 -5.875514 1 C s
68 5.040339 3 C s 27 -4.658737 1 C dyy
43 -4.639947 2 C s 24 -4.462207 1 C dxx
29 -4.452364 1 C dzz 109 -4.359306 4 Cl s
Vector 102 Occ=0.000000D+00 E= 1.483913D+00
MO Center= -6.1D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.348822 1 C s 68 -6.709303 3 C s
44 6.479928 2 C px 43 -3.901030 2 C s
109 -3.885007 4 Cl s 73 -3.523728 3 C px
158 -3.533288 8 H s 87 2.930110 3 C dzz
126 -2.846695 5 H s 167 2.754498 9 H s
Vector 103 Occ=0.000000D+00 E= 1.507529D+00
MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.587729 1 C dxy 26 2.608750 1 C dxz
136 2.459994 6 H s 146 -2.460015 7 H s
54 2.117112 2 C dxy 153 -1.699158 7 H py
144 -1.672033 6 H pz 12 -1.617387 1 C py
55 1.539427 2 C dxz 137 1.507583 6 H s
Vector 104 Occ=0.000000D+00 E= 1.512689D+00
MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.171262 3 C s 39 -9.771916 2 C s
14 5.905871 1 C s 72 -5.564588 3 C s
44 3.794681 2 C px 10 3.476795 1 C s
157 -2.447286 8 H s 86 -2.156262 3 C dyz
75 -2.032592 3 C pz 156 -2.030693 8 H s
Vector 105 Occ=0.000000D+00 E= 1.568281D+00
MO Center= -4.2D-01, 5.7D-01, -7.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.577967 3 C s 10 6.675120 1 C s
44 -5.914707 2 C px 14 -4.059321 1 C s
43 -3.830846 2 C s 166 -3.630706 9 H s
69 2.701146 3 C px 156 2.647542 8 H s
167 -2.640370 9 H s 82 2.380096 3 C dxx
Vector 106 Occ=0.000000D+00 E= 1.605865D+00
MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.517022 1 C s 6 5.304198 1 C s
43 -4.903936 2 C s 136 -3.503062 6 H s
146 -3.503058 7 H s 27 3.231993 1 C dyy
29 3.168398 1 C dzz 137 -3.065093 6 H s
147 -3.065090 7 H s 39 2.993054 2 C s
Vector 107 Occ=0.000000D+00 E= 1.698394D+00
MO Center= -6.2D-01, 9.1D-02, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.293090 1 C s 10 -6.557914 1 C s
44 5.050284 2 C px 43 -4.877425 2 C s
6 3.974471 1 C s 39 3.931039 2 C s
126 -3.826005 5 H s 93 3.398468 4 Cl s
55 3.291534 2 C dxz 109 -3.276425 4 Cl s
Vector 108 Occ=0.000000D+00 E= 1.815767D+00
MO Center= 6.9D-01, -4.1D-01, 5.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.275088 4 Cl s 109 -12.479417 4 Cl s
14 12.308980 1 C s 44 6.505812 2 C px
43 -6.194007 2 C s 46 5.513586 2 C pz
72 5.197590 3 C s 119 -4.749228 4 Cl dxx
124 -4.626838 4 Cl dzz 122 -4.527568 4 Cl dyy
Vector 109 Occ=0.000000D+00 E= 1.853892D+00
MO Center= -2.1D-01, 2.3D-01, -3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.201871 4 Cl s 82 5.183469 3 C dxx
166 -5.030313 9 H s 55 -4.308954 2 C dxz
10 -3.981270 1 C s 54 3.133141 2 C dxy
57 2.898402 2 C dyz 26 -2.244777 1 C dxz
58 -2.155616 2 C dzz 86 1.973280 3 C dyz
Vector 110 Occ=0.000000D+00 E= 1.984142D+00
MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.478037 3 C s 93 -6.387361 4 Cl s
156 -6.196535 8 H s 43 -5.700124 2 C s
53 -5.524369 2 C dxx 6 4.955967 1 C s
82 4.870368 3 C dxx 109 4.839932 4 Cl s
87 4.095531 3 C dzz 166 -4.013866 9 H s
Vector 111 Occ=0.000000D+00 E= 2.312826D+00
MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.707123 4 Cl py 101 1.560571 4 Cl py
105 -1.241289 4 Cl pz 102 1.134727 4 Cl pz
107 1.013292 4 Cl py 108 0.736789 4 Cl pz
95 -0.609786 4 Cl py 111 -0.526798 4 Cl py
136 0.521141 6 H s 146 -0.521140 7 H s
Vector 112 Occ=0.000000D+00 E= 2.402559D+00
MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.381867 4 Cl dxy 115 1.004788 4 Cl dxz
120 -0.895583 4 Cl dxy 121 -0.651199 4 Cl dxz
116 0.378493 4 Cl dyy 118 -0.378493 4 Cl dzz
25 0.316974 1 C dxy 54 0.276373 2 C dxy
122 -0.255378 4 Cl dyy 124 0.255377 4 Cl dzz
Vector 113 Occ=0.000000D+00 E= 2.413938D+00
MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.196676 3 C s 14 -7.962846 1 C s
44 -5.683515 2 C px 43 -4.235625 2 C s
46 3.529734 2 C pz 45 -2.566550 2 C py
75 2.291729 3 C pz 15 -2.245316 1 C px
103 -2.076903 4 Cl px 10 1.768264 1 C s
Vector 114 Occ=0.000000D+00 E= 2.445818D+00
MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.216411 2 C s 72 -4.213671 3 C s
10 -3.197458 1 C s 39 3.031582 2 C s
14 -2.391796 1 C s 68 -1.672366 3 C s
46 -1.509688 2 C pz 6 1.317225 1 C s
109 1.224527 4 Cl s 45 1.097731 2 C py
Vector 115 Occ=0.000000D+00 E= 2.510524D+00
MO Center= 6.5D-02, -2.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.853001 4 Cl s 72 3.766338 3 C s
14 2.929479 1 C s 46 2.350390 2 C pz
68 2.311351 3 C s 10 -2.093730 1 C s
43 -2.094407 2 C s 40 -2.077926 2 C px
126 -1.913704 5 H s 45 -1.709021 2 C py
Vector 116 Occ=0.000000D+00 E= 2.532170D+00
MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.823095 4 Cl dyy 118 -0.823094 4 Cl dzz
122 -0.721044 4 Cl dyy 124 0.721040 4 Cl dzz
114 -0.667882 4 Cl dxy 120 0.584061 4 Cl dxy
117 -0.533496 4 Cl dyz 136 0.520463 6 H s
146 -0.520467 7 H s 115 -0.485637 4 Cl dxz
Vector 117 Occ=0.000000D+00 E= 2.590706D+00
MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.093086 2 C s 14 2.837368 1 C s
44 2.803260 2 C px 93 -2.750690 4 Cl s
68 -2.491524 3 C s 72 -2.098271 3 C s
82 1.981160 3 C dxx 166 -1.808344 9 H s
119 1.493863 4 Cl dxx 58 -1.415385 2 C dzz
Vector 118 Occ=0.000000D+00 E= 2.603201D+00
MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.156873 6 H s 146 -2.156875 7 H s
12 -1.223126 1 C py 138 -0.922521 6 H s
148 0.922521 7 H s 135 -0.910370 6 H s
145 0.910370 7 H s 13 -0.889366 1 C pz
16 0.893049 1 C py 153 -0.693252 7 H py
Vector 119 Occ=0.000000D+00 E= 2.750817D+00
MO Center= -1.7D-01, -1.2D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.089762 4 Cl s 14 -3.122913 1 C s
126 -3.125522 5 H s 43 3.088435 2 C s
39 -1.855875 2 C s 6 1.682202 1 C s
121 1.519680 4 Cl dxz 57 1.291030 2 C dyz
92 -1.225289 4 Cl s 42 -1.203206 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.808565D+00
MO Center= -3.7D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.811184 6 H s 146 -1.811191 7 H s
12 -1.069228 1 C py 37 -1.009774 2 C py
25 0.798073 1 C dxy 33 0.794958 2 C py
41 0.797929 2 C py 13 -0.777455 1 C pz
38 -0.734230 2 C pz 45 -0.662799 2 C py
Vector 121 Occ=0.000000D+00 E= 2.842013D+00
MO Center= -2.6D-01, 8.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.077361 3 C s 14 -4.849988 1 C s
156 4.570406 8 H s 43 -3.499860 2 C s
44 -2.979279 2 C px 82 -2.963294 3 C dxx
64 -2.850484 3 C s 10 2.657064 1 C s
46 2.568364 2 C pz 166 2.458632 9 H s
Vector 122 Occ=0.000000D+00 E= 2.870422D+00
MO Center= 3.4D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.448957 3 C s 14 6.341460 1 C s
44 3.981852 2 C px 166 -3.038102 9 H s
156 -2.613924 8 H s 109 -2.549295 4 Cl s
68 2.419566 3 C s 43 2.355288 2 C s
39 -2.066875 2 C s 136 2.060122 6 H s
Vector 123 Occ=0.000000D+00 E= 2.910516D+00
MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.091520 3 C py 37 -0.903555 2 C py
62 -0.791397 3 C py 67 0.793669 3 C pz
38 -0.656995 2 C pz 33 0.584257 2 C py
63 -0.575443 3 C pz 83 -0.471633 3 C dxy
34 0.424827 2 C pz 85 -0.366934 3 C dyy
Vector 124 Occ=0.000000D+00 E= 2.963176D+00
MO Center= 2.5D-01, 6.3D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.749224 9 H s 40 3.655116 2 C px
69 -3.486668 3 C px 93 -3.443497 4 Cl s
10 2.997295 1 C s 156 -2.366226 8 H s
42 1.804715 2 C pz 39 -1.654529 2 C s
71 -1.495851 3 C pz 43 1.436674 2 C s
Vector 125 Occ=0.000000D+00 E= 3.025804D+00
MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.309353 1 C s 43 -3.831414 2 C s
136 3.647195 6 H s 146 3.647194 7 H s
6 -3.460512 1 C s 126 3.366727 5 H s
166 3.292523 9 H s 64 -3.227066 3 C s
156 2.412369 8 H s 93 2.342542 4 Cl s
Vector 126 Occ=0.000000D+00 E= 3.141181D+00
MO Center= -2.9D-01, 4.3D-01, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.821535 1 C s 40 2.575481 2 C px
93 -2.382189 4 Cl s 14 1.826139 1 C s
68 -1.758780 3 C s 72 -1.684797 3 C s
71 -1.429756 3 C pz 136 -1.434637 6 H s
146 -1.434567 7 H s 11 1.361575 1 C px
Vector 127 Occ=0.000000D+00 E= 3.145739D+00
MO Center= -5.8D-01, 5.0D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.847906 6 H s 146 -1.847953 7 H s
12 -1.205887 1 C py 25 0.973415 1 C dxy
13 -0.876820 1 C pz 77 0.764344 3 C dxy
8 -0.723390 1 C py 26 0.707791 1 C dxz
19 -0.560751 1 C dxy 78 0.555751 3 C dxz
Vector 128 Occ=0.000000D+00 E= 3.173206D+00
MO Center= -7.3D-01, 3.6D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.306330 2 C s 72 -3.537324 3 C s
39 -2.556997 2 C s 64 2.439174 3 C s
14 -2.173861 1 C s 68 -1.765916 3 C s
46 -1.598888 2 C pz 87 1.588578 3 C dzz
85 1.420539 3 C dyy 93 1.427237 4 Cl s
Vector 129 Occ=0.000000D+00 E= 3.179349D+00
MO Center= -3.4D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.851343 6 H s 146 -0.851418 7 H s
48 -0.581564 2 C dxy 79 0.558647 3 C dyy
81 -0.558651 3 C dzz 37 0.496918 2 C py
49 -0.422884 2 C dxz 38 0.361332 2 C pz
80 -0.362112 3 C dyz 135 -0.359320 6 H s
Vector 130 Occ=0.000000D+00 E= 3.229750D+00
MO Center= -4.9D-01, 4.9D-01, -6.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.926203 3 C dxy 25 0.919167 1 C dxy
19 -0.749645 1 C dxy 78 -0.673460 3 C dxz
26 0.668347 1 C dxz 136 0.628619 6 H s
146 -0.628609 7 H s 20 -0.545086 1 C dxz
83 0.510401 3 C dxy 27 0.416212 1 C dyy
Vector 131 Occ=0.000000D+00 E= 3.260374D+00
MO Center= -3.9D-01, 5.5D-01, -7.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.237428 2 C s 68 -3.938545 3 C s
14 -3.677409 1 C s 72 -2.776484 3 C s
126 -2.376048 5 H s 82 1.984113 3 C dxx
64 1.829528 3 C s 57 1.410969 2 C dyz
6 1.376510 1 C s 46 -1.357692 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.277993D+00
MO Center= -4.3D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.809933 1 C s 68 2.751094 3 C s
10 2.525711 1 C s 43 -2.461591 2 C s
93 -2.202561 4 Cl s 44 2.149016 2 C px
42 2.038064 2 C pz 40 1.962927 2 C px
69 -1.836519 3 C px 39 -1.758205 2 C s
Vector 133 Occ=0.000000D+00 E= 3.405399D+00
MO Center= -7.4D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.415500 1 C s 72 6.790957 3 C s
43 -5.844721 2 C s 40 5.420637 2 C px
109 -3.088517 4 Cl s 14 3.054772 1 C s
11 2.999233 1 C px 46 3.010730 2 C pz
68 -2.594243 3 C s 45 -2.189171 2 C py
Vector 134 Occ=0.000000D+00 E= 3.466460D+00
MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.050411 1 C dxy 8 1.017337 1 C py
26 -0.763783 1 C dxz 9 0.739735 1 C pz
48 -0.664378 2 C dxy 144 0.601821 6 H pz
19 0.598793 1 C dxy 136 -0.595818 6 H s
146 0.595815 7 H s 153 0.596408 7 H py
Vector 135 Occ=0.000000D+00 E= 3.504416D+00
MO Center= -1.7D-01, 5.7D-01, -7.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.339253 3 C s 44 -3.219781 2 C px
14 -3.029008 1 C s 68 -2.629049 3 C s
166 -2.636747 9 H s 69 2.084233 3 C px
64 2.032176 3 C s 65 1.918996 3 C px
172 1.665272 9 H px 6 -1.645152 1 C s
Vector 136 Occ=0.000000D+00 E= 3.507331D+00
MO Center= -9.1D-01, 3.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.960082 3 C s 10 4.710851 1 C s
43 -3.976550 2 C s 68 -3.241756 3 C s
6 -2.812072 1 C s 40 2.810647 2 C px
11 2.717388 1 C px 42 -1.995047 2 C pz
29 -1.973463 1 C dzz 46 1.886231 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.564557D+00
MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.607572 2 C dxy 12 1.499611 1 C py
25 1.212970 1 C dxy 55 1.168895 2 C dxz
13 1.090397 1 C pz 136 -1.083116 6 H s
146 1.083122 7 H s 48 -0.905052 2 C dxy
26 0.881991 1 C dxz 19 -0.758864 1 C dxy
Vector 138 Occ=0.000000D+00 E= 3.573108D+00
MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.311021 1 C s 72 -3.181340 3 C s
126 3.149688 5 H s 156 -3.133864 8 H s
64 2.789826 3 C s 44 2.496916 2 C px
9 2.029252 1 C pz 10 1.964309 1 C s
109 -1.963241 4 Cl s 43 1.934756 2 C s
Vector 139 Occ=0.000000D+00 E= 3.614714D+00
MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.929507 2 C s 68 -4.425115 3 C s
43 -4.190381 2 C s 72 3.010302 3 C s
42 -2.979992 2 C pz 53 2.618164 2 C dxx
6 -2.501369 1 C s 10 -2.436223 1 C s
24 -2.192384 1 C dxx 69 2.193122 3 C px
Vector 140 Occ=0.000000D+00 E= 3.622184D+00
MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.174582 6 H s 146 -3.174537 7 H s
8 -2.578254 1 C py 12 -1.886010 1 C py
9 -1.874724 1 C pz 13 -1.371364 1 C pz
153 -1.345980 7 H py 27 1.323762 1 C dyy
29 -1.323788 1 C dzz 144 -1.296776 6 H pz
Vector 141 Occ=0.000000D+00 E= 3.672556D+00
MO Center= -4.4D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -4.791720 8 H s 64 4.544732 3 C s
43 3.316615 2 C s 72 -3.190516 3 C s
166 -2.997218 9 H s 82 2.729157 3 C dxx
87 2.554990 3 C dzz 86 -2.346018 3 C dyz
126 -2.138060 5 H s 53 -2.104560 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.689177D+00
MO Center= 2.2D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.986123 2 C dxy 48 -0.763652 2 C dxy
56 0.741408 2 C dyy 58 -0.741405 2 C dzz
55 0.717027 2 C dxz 70 -0.667905 3 C py
50 -0.628526 2 C dyy 52 0.628527 2 C dzz
49 -0.555267 2 C dxz 25 0.546691 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.789452D+00
MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.036785 2 C s 14 2.975709 1 C s
84 -2.642603 3 C dxz 156 2.552843 8 H s
72 1.969195 3 C s 83 1.921498 3 C dxy
67 1.709477 3 C pz 55 1.541346 2 C dxz
6 -1.521400 1 C s 26 1.486536 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.812484D+00
MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.719274 7 H pz 140 0.664841 6 H py
130 -0.588577 5 H py 154 -0.529666 7 H pz
143 -0.493492 6 H py 133 0.450441 5 H py
131 -0.427970 5 H pz 134 0.327527 5 H pz
141 -0.281608 6 H pz 41 0.196362 2 C py
Vector 145 Occ=0.000000D+00 E= 3.820422D+00
MO Center= -5.1D-01, 5.0D-01, -6.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.796670 1 C s 44 4.921788 2 C px
72 -3.443177 3 C s 28 -2.245415 1 C dyz
68 2.071049 3 C s 6 -2.029023 1 C s
40 -1.995773 2 C px 75 -1.860434 3 C pz
158 -1.784413 8 H s 53 1.726459 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.887864D+00
MO Center= -8.3D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.042378 2 C s 166 -3.795519 9 H s
72 -3.581402 3 C s 82 3.185392 3 C dxx
65 2.294760 3 C px 39 -1.831278 2 C s
55 -1.786678 2 C dxz 14 -1.726470 1 C s
40 1.585156 2 C px 172 1.398169 9 H px
Vector 147 Occ=0.000000D+00 E= 3.954100D+00
MO Center= -1.3D+00, 3.9D-01, -5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.681204 1 C dxy 139 0.627365 6 H px
149 -0.627364 7 H px 8 -0.553828 1 C py
160 0.525747 8 H py 26 0.495320 1 C dxz
19 -0.472841 1 C dxy 136 0.460419 6 H s
146 -0.460423 7 H s 142 -0.432049 6 H px
Vector 148 Occ=0.000000D+00 E= 3.976160D+00
MO Center= 7.4D-01, 8.7D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.774342 9 H py 173 -0.617861 9 H py
171 0.563044 9 H pz 160 0.465945 8 H py
174 -0.449262 9 H pz 77 -0.400108 3 C dxy
83 0.391642 3 C dxy 163 -0.384269 8 H py
70 0.373710 3 C py 161 0.338799 8 H pz
Vector 149 Occ=0.000000D+00 E= 4.009440D+00
MO Center= 2.3D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.706946 3 C dxy 83 -0.697204 3 C dxy
160 0.602580 8 H py 163 -0.547520 8 H py
78 0.514035 3 C dxz 170 -0.511784 9 H py
84 -0.506954 3 C dxz 173 0.476888 9 H py
161 0.438146 8 H pz 164 -0.398110 8 H pz
Vector 150 Occ=0.000000D+00 E= 4.016884D+00
MO Center= -2.1D-01, 6.8D-01, -9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.557546 3 C s 14 -2.664583 1 C s
39 1.827129 2 C s 46 1.780930 2 C pz
44 -1.369648 2 C px 45 -1.294957 2 C py
109 -1.140007 4 Cl s 43 -1.097813 2 C s
53 -1.017173 2 C dxx 68 -0.924519 3 C s
Vector 151 Occ=0.000000D+00 E= 4.052929D+00
MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.679882 1 C s 39 -3.149338 2 C s
68 2.351143 3 C s 156 -1.490211 8 H s
126 -1.391696 5 H s 40 -1.382278 2 C px
11 -1.351874 1 C px 7 -1.220272 1 C px
137 -1.156423 6 H s 147 -1.156425 7 H s
Vector 152 Occ=0.000000D+00 E= 4.114306D+00
MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.773211 1 C py 130 0.771652 5 H py
133 -0.765002 5 H py 13 0.562220 1 C pz
131 0.561088 5 H pz 134 -0.556254 5 H pz
8 -0.515736 1 C py 27 0.498877 1 C dyy
29 -0.498874 1 C dzz 19 0.486861 1 C dxy
Vector 153 Occ=0.000000D+00 E= 4.146101D+00
MO Center= -1.6D+00, 1.0D-01, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.911696 3 C s 39 1.803309 2 C s
28 -1.152786 1 C dyz 14 -1.146446 1 C s
82 1.063992 3 C dxx 55 -1.055794 2 C dxz
71 -1.043632 3 C pz 42 -0.981532 2 C pz
13 0.922322 1 C pz 40 0.841814 2 C px
Vector 154 Occ=0.000000D+00 E= 4.159630D+00
MO Center= -1.9D-01, 6.8D-01, -9.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.762872 2 C s 68 -2.947428 3 C s
55 2.117965 2 C dxz 54 -1.540021 2 C dxy
166 1.483279 9 H s 82 -1.434738 3 C dxx
14 1.306064 1 C s 72 -1.253957 3 C s
69 1.216895 3 C px 57 -1.180971 2 C dyz
Vector 155 Occ=0.000000D+00 E= 4.182714D+00
MO Center= -6.5D-01, 6.6D-01, -9.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.431327 3 C s 64 -2.740679 3 C s
39 -2.689414 2 C s 82 -2.691644 3 C dxx
166 2.128258 9 H s 57 -2.091755 2 C dyz
14 -1.718891 1 C s 43 1.548804 2 C s
58 1.528629 2 C dzz 126 1.385870 5 H s
Vector 156 Occ=0.000000D+00 E= 4.263412D+00
MO Center= -1.3D+00, 2.5D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.508860 2 C s 10 3.289871 1 C s
93 -2.468881 4 Cl s 68 2.139691 3 C s
166 -2.002855 9 H s 82 1.695620 3 C dxx
11 1.553260 1 C px 42 1.484711 2 C pz
57 1.426158 2 C dyz 72 1.394923 3 C s
Vector 157 Occ=0.000000D+00 E= 4.478820D+00
MO Center= -2.7D-01, 5.5D-01, -7.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.698382 2 C s 72 4.495101 3 C s
14 4.460145 1 C s 109 -3.447833 4 Cl s
68 -3.423427 3 C s 39 3.180209 2 C s
93 2.533965 4 Cl s 46 2.465413 2 C pz
156 2.060788 8 H s 10 1.798754 1 C s
Vector 158 Occ=0.000000D+00 E= 4.593828D+00
MO Center= 6.1D-01, -3.4D-01, 4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.093718 4 Cl s 92 6.295335 4 Cl s
14 6.073017 1 C s 109 -5.741428 4 Cl s
119 -3.980657 4 Cl dxx 122 -3.870821 4 Cl dyy
124 -3.846539 4 Cl dzz 91 -3.418886 4 Cl s
44 3.005802 2 C px 116 -2.941555 4 Cl dyy
Vector 159 Occ=0.000000D+00 E= 4.772254D+00
MO Center= -5.8D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.495974 4 Cl s 109 -2.789681 4 Cl s
14 -2.746350 1 C s 43 2.544181 2 C s
6 -2.495035 1 C s 53 2.495738 2 C dxx
64 -2.308612 3 C s 82 -2.265619 3 C dxx
166 2.273517 9 H s 35 2.227572 2 C s
Vector 160 Occ=0.000000D+00 E= 5.067654D+00
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.166004 1 C s 44 3.327914 2 C px
109 -2.301599 4 Cl s 72 -2.217898 3 C s
73 -1.671381 3 C px 167 1.363124 9 H s
65 1.334236 3 C px 93 1.323091 4 Cl s
75 -1.211680 3 C pz 157 -1.115142 8 H s
Vector 161 Occ=0.000000D+00 E= 5.071103D+00
MO Center= -1.8D+00, 1.3D-02, -1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167068 1 C py 136 -0.875166 6 H s
146 0.875166 7 H s 150 0.860011 7 H py
9 0.848605 1 C pz 141 0.798334 6 H pz
19 -0.737502 1 C dxy 21 -0.598852 1 C dyy
23 0.598851 1 C dzz 20 -0.536257 1 C dxz
Vector 162 Occ=0.000000D+00 E= 5.105325D+00
MO Center= -1.2D-02, 7.2D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.678270 2 C s 14 -2.876601 1 C s
36 2.033467 2 C px 67 -1.978438 3 C pz
44 -1.955250 2 C px 39 -1.930295 2 C s
35 1.703525 2 C s 72 -1.621340 3 C s
38 -1.524947 2 C pz 84 1.458970 3 C dxz
Vector 163 Occ=0.000000D+00 E= 5.209620D+00
MO Center= -1.4D+00, 4.8D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.708333 2 C s 14 -1.860855 1 C s
55 -1.843911 2 C dxz 57 1.536834 2 C dyz
82 1.516661 3 C dxx 126 -1.401881 5 H s
44 -1.360627 2 C px 9 -1.341883 1 C pz
54 1.340751 2 C dxy 39 -1.297735 2 C s
Vector 164 Occ=0.000000D+00 E= 8.662215D+00
MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.844805 2 C s 39 -5.121071 2 C s
64 -5.086714 3 C s 35 -4.765996 2 C s
72 -3.413520 3 C s 14 -3.333247 1 C s
68 -3.028657 3 C s 47 2.376759 2 C dxx
50 2.364663 2 C dyy 52 2.355152 2 C dzz
Vector 165 Occ=0.000000D+00 E= 8.849091D+00
MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.419949 1 C s 6 6.465857 1 C s
14 3.607872 1 C s 21 -3.111307 1 C dyy
23 -3.107519 1 C dzz 18 -3.071198 1 C dxx
43 -2.874909 2 C s 29 -2.477904 1 C dzz
27 -2.437509 1 C dyy 24 -2.394070 1 C dxx
Vector 166 Occ=0.000000D+00 E= 8.969866D+00
MO Center= 1.4D-01, 5.9D-01, -8.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.455899 2 C s 68 -6.137479 3 C s
64 -4.443863 3 C s 35 4.094868 2 C s
43 -3.262793 2 C s 72 3.056014 3 C s
10 -2.715476 1 C s 79 2.287973 3 C dyy
81 2.288082 3 C dzz 76 2.269633 3 C dxx
Vector 167 Occ=0.000000D+00 E= 1.440505D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.271282 4 Cl s 92 4.878201 4 Cl s
90 -3.143872 4 Cl s 109 -3.079276 4 Cl s
113 -2.629181 4 Cl dxx 116 -2.632421 4 Cl dyy
118 -2.632962 4 Cl dzz 14 2.284213 1 C s
119 -2.086508 4 Cl dxx 122 -2.072035 4 Cl dyy
Vector 168 Occ=0.000000D+00 E= 2.596985D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.789278 4 Cl py 95 2.764671 4 Cl py
99 2.028148 4 Cl pz 96 2.010257 4 Cl pz
101 -1.973044 4 Cl py 102 -1.434646 4 Cl pz
104 1.049658 4 Cl py 105 0.763231 4 Cl pz
107 -0.509343 4 Cl py 108 -0.370355 4 Cl pz
Vector 169 Occ=0.000000D+00 E= 2.625994D+01
MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.992240 3 C s 97 -3.095590 4 Cl px
94 -3.076491 4 Cl px 14 -2.928381 1 C s
43 -2.574498 2 C s 44 -2.382745 2 C px
100 2.239936 4 Cl px 46 1.803960 2 C pz
45 -1.311701 2 C py 103 -1.292408 4 Cl px
Vector 170 Occ=0.000000D+00 E= 2.747566D+01
MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.591755 4 Cl pz 99 2.578456 4 Cl pz
10 2.391639 1 C s 102 -2.067467 4 Cl pz
43 -1.888418 2 C s 95 -1.884525 4 Cl py
98 -1.874856 4 Cl py 105 1.691615 4 Cl pz
94 1.633307 4 Cl px 97 1.625130 4 Cl px
Vector 171 Occ=0.000000D+00 E= 3.478187D+01
MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.362765 2 C s 64 -5.363916 3 C s
39 -4.838177 2 C s 68 -4.772911 3 C s
14 -4.074517 1 C s 60 3.339554 3 C s
35 -3.189571 2 C s 72 -2.805552 3 C s
31 2.718592 2 C s 6 -2.107458 1 C s
Vector 172 Occ=0.000000D+00 E= 3.551559D+01
MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.863794 1 C s 6 5.731041 1 C s
2 -4.393704 1 C s 14 3.031971 1 C s
29 -2.726227 1 C dzz 21 -2.692460 1 C dyy
23 -2.684412 1 C dzz 18 -2.645450 1 C dxx
24 -2.647988 1 C dxx 27 -2.636664 1 C dyy
Vector 173 Occ=0.000000D+00 E= 3.580815D+01
MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.658948 2 C s 68 -6.792911 3 C s
43 -5.562327 2 C s 72 4.446359 3 C s
35 4.341330 2 C s 31 -3.607187 2 C s
64 -3.112001 3 C s 60 2.820982 3 C s
53 -2.516833 2 C dxx 58 -2.495099 2 C dzz
Vector 174 Occ=0.000000D+00 E= 2.213880D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.979050 4 Cl s 90 -1.766026 4 Cl s
88 -1.555287 4 Cl s 93 1.187488 4 Cl s
92 1.091709 4 Cl s 91 0.777002 4 Cl s
109 -0.710679 4 Cl s 113 -0.622704 4 Cl dxx
116 -0.623280 4 Cl dyy 118 -0.623379 4 Cl dzz
center of mass
--------------
x = 0.11120528 y = -0.08283359 z = 0.11391971
moments of inertia (a.u.)
------------------
314.291442258328 44.675165236170 -61.440902366987
44.675165236170 438.684235084626 144.191948245715
-61.440902366987 144.191948245715 345.224847393979
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.445064 -0.040531 -0.040531 -0.364001
1 0 1 0 0.297282 0.036397 0.036397 0.224488
1 0 0 1 -0.408846 -0.050059 -0.050059 -0.308729
2 2 0 0 -22.055803 -82.756603 -82.756603 143.457404
2 1 1 0 0.097897 10.651109 10.651109 -21.204322
2 1 0 1 -0.134636 -14.648262 -14.648262 29.161889
2 0 2 0 -24.118801 -43.552437 -43.552437 62.986072
2 0 1 1 -0.970952 39.025441 39.025441 -79.021834
2 0 0 2 -23.489470 -68.847149 -68.847149 114.204829
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.069348 0.397065 -0.546075 0.000317 -0.000242 0.000332
2 C -0.267579 0.495876 -0.681969 -0.001123 -0.000146 0.000201
3 C 1.110175 1.723334 -2.370072 0.000778 0.000240 -0.000330
4 Cl 1.237694 -1.238915 1.703858 0.000042 -0.000076 0.000105
5 H -3.895155 1.506764 -2.072219 -0.000029 0.000053 -0.000073
6 H -3.737376 1.140277 1.258643 0.000063 0.000054 -0.000047
7 H -3.737377 -1.548874 -0.696707 0.000063 0.000028 -0.000066
8 H 0.174956 2.793445 -3.841778 -0.000021 0.000052 -0.000072
9 H 3.150654 1.696785 -2.333559 -0.000091 0.000036 -0.000050
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.16 |
----------------------------------------
| WALL | 0.01 | 0.16 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -577.26202849 -2.0D-05 0.00083 0.00018 0.00226 0.00635 12.6
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 1.48530 -0.00040
2 Stretch 1 5 1.08996 0.00009
3 Stretch 1 6 1.09165 -0.00004
4 Stretch 1 7 1.09165 -0.00004
5 Stretch 2 3 1.32342 0.00083
6 Stretch 2 4 1.75249 0.00013
7 Stretch 3 8 1.08264 0.00009
8 Stretch 3 9 1.08004 -0.00009
9 Bend 1 2 3 126.86074 0.00020
10 Bend 1 2 4 113.60272 -0.00012
11 Bend 2 1 5 110.20438 -0.00000
12 Bend 2 1 6 110.66598 -0.00003
13 Bend 2 1 7 110.66597 -0.00003
14 Bend 2 3 8 119.36975 -0.00001
15 Bend 2 3 9 122.16141 0.00004
16 Bend 3 2 4 119.53655 -0.00008
17 Bend 5 1 6 108.92151 0.00001
18 Bend 5 1 7 108.92153 0.00001
19 Bend 6 1 7 107.38905 0.00005
20 Bend 8 3 9 118.46884 -0.00003
21 Torsion 1 2 3 8 -0.00000 -0.00000
22 Torsion 1 2 3 9 180.00000 -0.00000
23 Torsion 3 2 1 5 -0.00009 -0.00000
24 Torsion 3 2 1 6 -120.53804 0.00001
25 Torsion 3 2 1 7 120.53789 -0.00001
26 Torsion 4 2 1 5 179.99991 -0.00000
27 Torsion 4 2 1 6 59.46195 0.00001
28 Torsion 4 2 1 7 -59.46211 -0.00001
29 Torsion 4 2 3 8 180.00000 0.00000
30 Torsion 4 2 3 9 -0.00000 -0.00000
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=pbe0 formula=C3Cl1H5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Time after variat. SCF: 12.8
Time prior to 1st pass: 12.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620289504 -7.27D+02 4.44D-05 8.59D-06 13.0
d= 0,ls=0.0,diis 2 -577.2620301727 -1.22D-06 1.59D-05 6.49D-07 13.3
d= 0,ls=0.0,diis 3 -577.2620301454 2.73D-08 8.80D-06 8.99D-07 13.5
Total DFT energy = -577.262030145374
One electron energy = -1088.587542325941
Coulomb energy = 407.984771309476
Exchange-Corr. energy = -46.067357883341
Nuclear repulsion energy = 149.408098754432
Numeric. integr. density = 39.999996993242
Total iterative time = 0.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017285D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.653837 4 Cl s 88 0.411801 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.029833D+01
MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565138 2 C s 31 0.455230 2 C s
39 0.057582 2 C s 43 -0.051009 2 C s
72 0.028441 3 C s
Vector 3 Occ=2.000000D+00 E=-1.023552D+01
MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565108 1 C s 2 0.455035 1 C s
10 0.052192 1 C s 6 0.029537 1 C s
Vector 4 Occ=2.000000D+00 E=-1.022800D+01
MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565000 3 C s 60 0.455122 3 C s
68 0.049263 3 C s 64 0.031060 3 C s
Vector 5 Occ=2.000000D+00 E=-9.538089D+00
MO Center= 6.6D-01, -6.5D-01, 9.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.609815 4 Cl s 90 0.503287 4 Cl s
89 -0.328080 4 Cl s 88 -0.121795 4 Cl s
Vector 6 Occ=2.000000D+00 E=-7.274579D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.886057 4 Cl pz 95 -0.644273 4 Cl py
94 0.561176 4 Cl px 99 0.237911 4 Cl pz
98 -0.172991 4 Cl py 97 0.150678 4 Cl px
102 0.039052 4 Cl pz 101 -0.028395 4 Cl py
Vector 7 Occ=2.000000D+00 E=-7.265626D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.996027 4 Cl py 96 0.724234 4 Cl pz
98 0.267369 4 Cl py 99 0.194410 4 Cl pz
101 0.042995 4 Cl py 102 0.031262 4 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.265118D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.096084 4 Cl px 96 -0.454113 4 Cl pz
95 0.330195 4 Cl py 97 0.294223 4 Cl px
99 -0.121899 4 Cl pz 98 0.088635 4 Cl py
100 0.047263 4 Cl px
Vector 9 Occ=2.000000D+00 E=-9.055659D-01
MO Center= 2.1D-01, -1.6D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.511432 4 Cl s 35 0.297453 2 C s
91 -0.286637 4 Cl s 93 0.189885 4 Cl s
90 -0.155522 4 Cl s 109 0.131781 4 Cl s
6 0.129665 1 C s 64 0.129967 3 C s
14 -0.128159 1 C s 31 -0.106043 2 C s
Vector 10 Occ=2.000000D+00 E=-7.917875D-01
MO Center= -1.6D-01, 9.8D-02, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.460477 4 Cl s 91 -0.254138 4 Cl s
6 -0.236954 1 C s 64 -0.215576 3 C s
35 -0.208931 2 C s 93 0.188885 4 Cl s
90 -0.137960 4 Cl s 14 -0.135246 1 C s
109 0.121910 4 Cl s 2 0.088933 1 C s
Vector 11 Occ=2.000000D+00 E=-7.324561D-01
MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.331689 1 C s 64 -0.327494 3 C s
36 -0.122592 2 C px 2 -0.119624 1 C s
72 -0.119452 3 C s 60 0.114866 3 C s
10 0.100888 1 C s 68 -0.095679 3 C s
32 -0.084798 2 C px 1 -0.079699 1 C s
Vector 12 Occ=2.000000D+00 E=-5.669301D-01
MO Center= 5.0D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.338580 2 C s 64 -0.207352 3 C s
92 -0.200667 4 Cl s 93 -0.150649 4 Cl s
105 -0.125695 4 Cl pz 7 0.124642 1 C px
6 -0.119067 1 C s 91 0.114649 4 Cl s
156 -0.108965 8 H s 31 -0.104120 2 C s
Vector 13 Occ=2.000000D+00 E=-4.967011D-01
MO Center= 8.0D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.190702 3 C px 166 0.182337 9 H s
105 -0.157913 4 Cl pz 93 -0.147222 4 Cl s
61 0.138635 3 C px 92 -0.123712 4 Cl s
38 0.116474 2 C pz 104 0.114822 4 Cl py
165 0.112228 9 H s 9 0.105168 1 C pz
Vector 14 Occ=2.000000D+00 E=-4.725135D-01
MO Center= -3.5D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.231475 3 C s 36 0.177134 2 C px
67 0.172966 3 C pz 156 -0.164774 8 H s
7 -0.162968 1 C px 103 0.151052 4 Cl px
126 0.129034 5 H s 66 -0.125767 3 C py
32 0.121833 2 C px 63 0.121585 3 C pz
Vector 15 Occ=2.000000D+00 E=-4.533990D-01
MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.211171 1 C py 136 0.184258 6 H s
146 -0.184258 7 H s 9 0.153547 1 C pz
4 0.145114 1 C py 12 0.123943 1 C py
135 0.121268 6 H s 145 -0.121268 7 H s
37 0.120401 2 C py 5 0.105516 1 C pz
Vector 16 Occ=2.000000D+00 E=-4.077411D-01
MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.201339 5 H s 9 0.195767 1 C pz
8 -0.142347 1 C py 65 -0.142630 3 C px
5 0.136230 1 C pz 125 -0.129534 5 H s
136 0.125351 6 H s 146 0.125350 7 H s
166 -0.125740 9 H s 13 0.120906 1 C pz
Vector 17 Occ=2.000000D+00 E=-3.897110D-01
MO Center= 1.7D-01, 3.5D-01, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.234219 4 Cl pz 104 -0.170306 4 Cl py
156 -0.160098 8 H s 7 0.158000 1 C px
36 -0.152035 2 C px 65 0.150093 3 C px
96 -0.150207 4 Cl pz 14 0.137542 1 C s
166 0.135167 9 H s 102 0.111050 4 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.607207D-01
MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.369558 4 Cl py 105 0.268714 4 Cl pz
95 -0.222415 4 Cl py 107 0.212577 4 Cl py
96 -0.161723 4 Cl pz 101 0.162393 4 Cl py
108 0.154569 4 Cl pz 102 0.118080 4 Cl pz
37 0.114211 2 C py 8 -0.105003 1 C py
Vector 19 Occ=2.000000D+00 E=-3.233512D-01
MO Center= 5.1D-01, -5.3D-01, 7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.623398 3 C s 103 0.500409 4 Cl px
106 0.330563 4 Cl px 14 -0.311119 1 C s
94 -0.304045 4 Cl px 44 -0.263852 2 C px
43 -0.241392 2 C s 100 0.226468 4 Cl px
46 0.205830 2 C pz 105 -0.192467 4 Cl pz
Vector 20 Occ=2.000000D+00 E=-2.700184D-01
MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.262444 4 Cl py 66 -0.215645 3 C py
105 0.190829 4 Cl pz 107 0.189063 4 Cl py
70 -0.187037 3 C py 37 -0.175729 2 C py
67 -0.156801 3 C pz 95 -0.155430 4 Cl py
41 -0.145345 2 C py 62 -0.138331 3 C py
Vector 21 Occ=0.000000D+00 E=-7.442152D-03
MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.689875 2 C py 74 -0.604681 3 C py
46 0.501632 2 C pz 138 -0.479014 6 H s
148 0.479019 7 H s 75 -0.439670 3 C pz
41 0.362965 2 C py 70 -0.285939 3 C py
42 0.263920 2 C pz 37 0.240803 2 C py
Vector 22 Occ=0.000000D+00 E=-3.361418D-04
MO Center= -1.4D+00, 7.0D-01, -9.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.342787 1 C s 43 -4.167232 2 C s
72 1.853621 3 C s 158 -1.302688 8 H s
128 -1.194693 5 H s 44 1.124995 2 C px
138 -1.022355 6 H s 148 -1.022353 7 H s
15 0.578937 1 C px 168 -0.559693 9 H s
Vector 23 Occ=0.000000D+00 E= 2.215234D-02
MO Center= -8.3D-01, 2.4D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.740860 2 C s 72 -2.572424 3 C s
158 2.407242 8 H s 109 -1.924060 4 Cl s
14 1.600318 1 C s 138 -1.568256 6 H s
148 -1.568255 7 H s 73 1.188637 3 C px
168 -1.048563 9 H s 128 0.811110 5 H s
Vector 24 Occ=0.000000D+00 E= 2.555926D-02
MO Center= 1.2D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.019567 1 C s 168 3.718720 9 H s
72 -3.150845 3 C s 44 3.112453 2 C px
109 -2.151454 4 Cl s 73 -2.065271 3 C px
43 -2.048645 2 C s 128 -1.554496 5 H s
46 1.084901 2 C pz 15 0.906020 1 C px
Vector 25 Occ=0.000000D+00 E= 3.434283D-02
MO Center= 3.5D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.028453 1 C s 109 -7.320149 4 Cl s
44 6.338330 2 C px 43 -5.669241 2 C s
46 4.534864 2 C pz 72 4.535492 3 C s
73 -4.086169 3 C px 158 -3.589893 8 H s
45 -3.297408 2 C py 168 2.736851 9 H s
Vector 26 Occ=0.000000D+00 E= 4.795314D-02
MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.469365 6 H s 148 -3.469378 7 H s
16 -1.067162 1 C py 17 -0.775946 1 C pz
45 0.311084 2 C py 46 0.226151 2 C pz
137 -0.212046 6 H s 147 0.212039 7 H s
70 -0.143431 3 C py 41 0.114492 2 C py
Vector 27 Occ=0.000000D+00 E= 5.652931D-02
MO Center= -7.6D-01, 7.8D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.209137 2 C s 14 -6.022950 1 C s
158 -4.513636 8 H s 128 4.092919 5 H s
168 3.755212 9 H s 72 -3.116083 3 C s
15 -1.908556 1 C px 75 -1.704986 3 C pz
73 -1.534017 3 C px 17 1.415322 1 C pz
Vector 28 Occ=0.000000D+00 E= 6.288662D-02
MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.054955 2 C s 72 -15.862755 3 C s
14 -10.928994 1 C s 46 -6.312320 2 C pz
109 5.890961 4 Cl s 45 4.589837 2 C py
73 4.188450 3 C px 15 -3.354391 1 C px
44 -3.130615 2 C px 128 -2.386031 5 H s
Vector 29 Occ=0.000000D+00 E= 8.548969D-02
MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.872678 3 C s 46 5.680521 2 C pz
14 -4.982419 1 C s 109 -4.380820 4 Cl s
45 -4.130439 2 C py 128 -3.536611 5 H s
17 -3.300754 1 C pz 44 -2.796504 2 C px
16 2.400056 1 C py 73 -1.807547 3 C px
Vector 30 Occ=0.000000D+00 E= 8.916259D-02
MO Center= -3.7D-01, 9.5D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.521433 6 H s 148 -2.521442 7 H s
16 -2.035978 1 C py 17 -1.480404 1 C pz
74 -1.201108 3 C py 45 1.164894 2 C py
75 -0.873366 3 C pz 46 0.847005 2 C pz
137 0.751165 6 H s 147 -0.751170 7 H s
Vector 31 Occ=0.000000D+00 E= 9.771033D-02
MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.574127 1 C py 17 1.144584 1 C pz
111 -1.009915 4 Cl py 112 -0.734335 4 Cl pz
138 -0.662687 6 H s 148 0.662691 7 H s
45 -0.529404 2 C py 137 -0.500142 6 H s
147 0.500146 7 H s 107 0.487329 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.095359D-01
MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.115549 1 C s 72 -18.135201 3 C s
44 15.861006 2 C px 43 -9.424864 2 C s
158 -7.621536 8 H s 15 7.575523 1 C px
75 -6.001041 3 C pz 46 -5.401732 2 C pz
168 4.639821 9 H s 74 4.363495 3 C py
Vector 33 Occ=0.000000D+00 E= 1.148782D-01
MO Center= -3.5D-01, 2.0D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.208089 2 C s 72 -27.165698 3 C s
44 8.698129 2 C px 75 -5.872508 3 C pz
128 5.029472 5 H s 46 -4.567195 2 C pz
109 -4.527339 4 Cl s 73 4.339909 3 C px
74 4.270036 3 C py 45 3.320918 2 C py
Vector 34 Occ=0.000000D+00 E= 1.294404D-01
MO Center= -1.7D+00, 1.9D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.170781 1 C s 44 5.581544 2 C px
109 -4.104702 4 Cl s 138 -3.721331 6 H s
148 -3.721397 7 H s 168 -2.239152 9 H s
75 -2.173717 3 C pz 128 -1.785359 5 H s
46 1.643498 2 C pz 74 1.580567 3 C py
Vector 35 Occ=0.000000D+00 E= 1.347901D-01
MO Center= -2.8D-01, 9.3D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.801880 6 H s 148 -4.801849 7 H s
16 -3.998630 1 C py 17 -2.907477 1 C pz
45 1.476480 2 C py 111 -1.435597 4 Cl py
137 1.227793 6 H s 147 -1.227794 7 H s
46 1.073514 2 C pz 112 -1.043869 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.395504D-01
MO Center= -1.4D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.367946 1 C s 72 -13.102093 3 C s
15 5.061662 1 C px 44 3.867845 2 C px
73 2.995969 3 C px 75 -2.620840 3 C pz
46 -2.046156 2 C pz 74 1.905680 3 C py
68 1.591110 3 C s 43 -1.575449 2 C s
Vector 37 Occ=0.000000D+00 E= 1.511655D-01
MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.394785 3 C s 44 -11.426494 2 C px
14 -11.216162 1 C s 43 -10.950737 2 C s
109 9.872939 4 Cl s 168 -7.384803 9 H s
73 6.008856 3 C px 75 5.592812 3 C pz
46 -4.741236 2 C pz 74 -4.066667 3 C py
Vector 38 Occ=0.000000D+00 E= 1.551864D-01
MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.101444 8 H s 44 -5.241899 2 C px
72 -5.005119 3 C s 75 4.637102 3 C pz
43 4.251150 2 C s 74 -3.371733 3 C py
46 -3.162112 2 C pz 14 -3.111760 1 C s
15 -2.366610 1 C px 45 2.299223 2 C py
Vector 39 Occ=0.000000D+00 E= 1.584371D-01
MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.754779 2 C py 46 3.457653 2 C pz
74 -2.068295 3 C py 75 -1.503934 3 C pz
111 -1.482918 4 Cl py 16 -1.242268 1 C py
112 -1.078157 4 Cl pz 138 -1.015704 6 H s
148 1.015770 7 H s 17 -0.903465 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.591455D-01
MO Center= -2.9D-01, 3.4D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.399190 3 C px 43 8.399793 2 C s
14 -8.219136 1 C s 44 -7.684224 2 C px
109 7.248020 4 Cl s 72 -7.173682 3 C s
168 -7.208331 9 H s 46 -6.241174 2 C pz
128 6.022740 5 H s 45 4.538361 2 C py
Vector 41 Occ=0.000000D+00 E= 1.680251D-01
MO Center= -3.8D-01, 5.0D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.830829 2 C s 72 -19.937292 3 C s
128 9.316980 5 H s 158 -9.195458 8 H s
44 8.221417 2 C px 75 -7.423251 3 C pz
46 -6.664150 2 C pz 17 5.656777 1 C pz
74 5.397611 3 C py 45 4.845662 2 C py
Vector 42 Occ=0.000000D+00 E= 1.867309D-01
MO Center= -8.7D-01, 6.8D-01, -9.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.728093 3 C s 43 -25.184366 2 C s
46 7.832596 2 C pz 44 -7.133925 2 C px
45 -5.695252 2 C py 75 4.141078 3 C pz
128 -3.491646 5 H s 74 -3.011075 3 C py
168 -2.377683 9 H s 157 -2.254112 8 H s
Vector 43 Occ=0.000000D+00 E= 1.911669D-01
MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.026917 6 H s 148 -4.026904 7 H s
16 -2.258953 1 C py 45 2.101889 2 C py
137 -2.035853 6 H s 147 2.035863 7 H s
17 -1.642456 1 C pz 46 1.527864 2 C pz
12 1.477243 1 C py 13 1.074152 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.027766D-01
MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -60.793650 2 C s 14 56.625184 1 C s
72 30.621027 3 C s 44 24.965193 2 C px
109 -22.387829 4 Cl s 46 16.850222 2 C pz
15 13.037866 1 C px 45 -12.252150 2 C py
73 -11.448211 3 C px 158 -5.452966 8 H s
Vector 45 Occ=0.000000D+00 E= 2.228237D-01
MO Center= 4.1D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 99.095211 3 C s 14 -68.305711 1 C s
44 -45.453552 2 C px 46 28.927610 2 C pz
43 -28.509264 2 C s 45 -21.033919 2 C py
75 17.426506 3 C pz 15 -16.839316 1 C px
74 -12.671211 3 C py 73 -10.034041 3 C px
Vector 46 Occ=0.000000D+00 E= 2.370202D-01
MO Center= 1.8D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 66.790139 3 C s 43 -45.669587 2 C s
44 -32.342936 2 C px 14 -27.820518 1 C s
75 13.896951 3 C pz 109 13.708211 4 Cl s
46 10.205006 2 C pz 74 -10.104791 3 C py
15 -8.005133 1 C px 45 -7.420293 2 C py
Vector 47 Occ=0.000000D+00 E= 2.456782D-01
MO Center= -7.4D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.839759 2 C s 109 -20.207311 4 Cl s
72 -10.117235 3 C s 44 5.389253 2 C px
112 4.627758 4 Cl pz 73 4.197038 3 C px
158 3.993433 8 H s 93 3.722269 4 Cl s
46 3.641334 2 C pz 168 -3.464589 9 H s
Vector 48 Occ=0.000000D+00 E= 2.986999D-01
MO Center= -1.4D+00, 2.7D-02, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.266993 1 C s 109 -11.435374 4 Cl s
10 5.971369 1 C s 46 5.851016 2 C pz
137 -5.318366 6 H s 147 -5.318369 7 H s
72 5.127515 3 C s 39 -4.283814 2 C s
45 -4.254422 2 C py 127 -3.601080 5 H s
Vector 49 Occ=0.000000D+00 E= 3.399751D-01
MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.891902 1 C s 44 12.948154 2 C px
109 -9.036066 4 Cl s 43 -8.867697 2 C s
73 -8.625665 3 C px 46 5.707512 2 C pz
10 5.163443 1 C s 168 4.438603 9 H s
45 -4.150069 2 C py 40 4.066582 2 C px
Vector 50 Occ=0.000000D+00 E= 3.569339D-01
MO Center= 2.2D-01, 7.0D-01, -9.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.159184 1 C s 44 24.117774 2 C px
109 -12.440819 4 Cl s 72 -10.271716 3 C s
39 -9.199645 2 C s 73 -9.160812 3 C px
75 -9.048416 3 C pz 158 -8.965910 8 H s
68 6.878959 3 C s 74 6.579315 3 C py
Vector 51 Occ=0.000000D+00 E= 4.126382D-01
MO Center= -3.7D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.698042 1 C py 137 -1.551197 6 H s
147 1.551157 7 H s 17 1.234660 1 C pz
138 -1.150744 6 H s 148 1.150734 7 H s
136 0.692801 6 H s 146 -0.692802 7 H s
45 -0.594109 2 C py 120 0.499981 4 Cl dxy
Vector 52 Occ=0.000000D+00 E= 4.155614D-01
MO Center= 9.9D-02, 2.1D-01, -2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.736197 3 C s 14 -24.027585 1 C s
44 -17.475082 2 C px 43 -9.904225 2 C s
68 9.741641 3 C s 46 9.449127 2 C pz
45 -6.870666 2 C py 10 -5.578848 1 C s
75 3.999268 3 C pz 15 -3.488976 1 C px
Vector 53 Occ=0.000000D+00 E= 4.191276D-01
MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.107666 3 C s 43 -6.559633 2 C s
44 -5.293995 2 C px 73 4.498192 3 C px
158 4.517415 8 H s 168 -4.408261 9 H s
93 -4.186937 4 Cl s 75 4.117421 3 C pz
46 3.440729 2 C pz 10 3.417836 1 C s
Vector 54 Occ=0.000000D+00 E= 4.312415D-01
MO Center= -1.1D+00, -2.1D-01, 2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.777502 2 C s 72 -22.694727 3 C s
14 -14.276307 1 C s 46 -8.051361 2 C pz
39 -5.961561 2 C s 45 5.854336 2 C py
73 5.737930 3 C px 109 5.663496 4 Cl s
44 -2.583257 2 C px 35 2.460511 2 C s
Vector 55 Occ=0.000000D+00 E= 4.481365D-01
MO Center= -9.8D-01, 3.6D-02, -5.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.095503 1 C py 17 1.523662 1 C pz
138 -1.447897 6 H s 148 1.447919 7 H s
137 -1.344312 6 H s 147 1.344318 7 H s
45 -1.124405 2 C py 46 -0.817608 2 C pz
136 0.685402 6 H s 146 -0.685411 7 H s
Vector 56 Occ=0.000000D+00 E= 4.512540D-01
MO Center= 2.5D-01, -3.8D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.036830 4 Cl py 111 -0.952882 4 Cl py
108 0.753891 4 Cl pz 112 -0.692845 4 Cl pz
45 0.592720 2 C py 136 0.518382 6 H s
146 -0.518374 7 H s 120 0.494998 4 Cl dxy
46 0.431089 2 C pz 12 -0.417977 1 C py
Vector 57 Occ=0.000000D+00 E= 4.516538D-01
MO Center= -3.4D-01, 2.1D-01, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.560446 2 C s 14 14.291787 1 C s
10 9.844175 1 C s 44 5.551167 2 C px
46 4.145163 2 C pz 109 -3.957063 4 Cl s
72 3.291045 3 C s 45 -3.014055 2 C py
6 -2.986869 1 C s 128 -2.897721 5 H s
Vector 58 Occ=0.000000D+00 E= 4.771499D-01
MO Center= -1.2D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.744245 1 C s 43 -11.768317 2 C s
44 10.885941 2 C px 39 8.441863 2 C s
72 -6.485931 3 C s 10 -6.413741 1 C s
109 -5.911059 4 Cl s 15 4.653749 1 C px
35 -2.794642 2 C s 6 2.218145 1 C s
Vector 59 Occ=0.000000D+00 E= 4.842819D-01
MO Center= 3.6D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.353708 4 Cl py 108 0.984331 4 Cl pz
137 0.827569 6 H s 147 -0.827561 7 H s
111 -0.783416 4 Cl py 104 -0.646144 4 Cl py
112 -0.569637 4 Cl pz 105 -0.469829 4 Cl pz
70 0.407560 3 C py 12 -0.396180 1 C py
Vector 60 Occ=0.000000D+00 E= 4.897899D-01
MO Center= 4.3D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.309077 2 C s 72 -12.500617 3 C s
14 -6.811960 1 C s 109 -5.741815 4 Cl s
168 4.971163 9 H s 73 -3.841354 3 C px
44 3.322856 2 C px 39 2.905474 2 C s
75 -2.642366 3 C pz 167 2.510062 9 H s
Vector 61 Occ=0.000000D+00 E= 5.115732D-01
MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.587784 1 C s 43 -7.706517 2 C s
44 7.060263 2 C px 15 3.474869 1 C px
10 3.171441 1 C s 158 -3.129791 8 H s
68 -3.097815 3 C s 128 2.783957 5 H s
109 -2.749874 4 Cl s 167 -1.882344 9 H s
Vector 62 Occ=0.000000D+00 E= 5.365355D-01
MO Center= -5.5D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -27.045569 3 C s 43 25.275673 2 C s
14 -10.103179 1 C s 109 10.020121 4 Cl s
46 -9.931420 2 C pz 39 -8.786555 2 C s
45 7.221377 2 C py 73 5.018335 3 C px
68 4.018988 3 C s 128 3.968345 5 H s
Vector 63 Occ=0.000000D+00 E= 5.464302D-01
MO Center= -1.2D-01, 4.7D-01, -6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.818528 2 C py 138 0.787156 6 H s
16 -0.782506 1 C py 148 -0.782138 7 H s
12 0.766554 1 C py 46 0.626723 2 C pz
111 -0.608984 4 Cl py 70 -0.585962 3 C py
17 -0.577784 1 C pz 13 0.555009 1 C pz
Vector 64 Occ=0.000000D+00 E= 5.464316D-01
MO Center= 4.1D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.728173 2 C s 14 -15.471967 1 C s
68 -10.893583 3 C s 44 -6.388668 2 C px
10 -5.951358 1 C s 72 -4.733655 3 C s
15 -3.964156 1 C px 64 3.859452 3 C s
73 3.807960 3 C px 46 -3.398797 2 C pz
Vector 65 Occ=0.000000D+00 E= 5.603916D-01
MO Center= -1.3D+00, 1.6D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.978261 6 H s 148 -2.978297 7 H s
12 2.774923 1 C py 137 -2.221760 6 H s
147 2.221823 7 H s 13 2.017710 1 C pz
16 -1.580396 1 C py 17 -1.149175 1 C pz
136 -0.919559 6 H s 146 0.919572 7 H s
Vector 66 Occ=0.000000D+00 E= 5.711151D-01
MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.465132 1 C s 39 8.072047 2 C s
44 7.650533 2 C px 68 -6.670678 3 C s
10 6.301160 1 C s 43 -5.418398 2 C s
15 4.330726 1 C px 109 -3.613490 4 Cl s
72 -3.008181 3 C s 11 -2.934481 1 C px
Vector 67 Occ=0.000000D+00 E= 5.833833D-01
MO Center= -9.5D-01, 5.6D-01, -7.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.324695 3 C s 43 -25.661775 2 C s
46 9.445284 2 C pz 10 9.164984 1 C s
45 -6.867884 2 C py 14 6.147869 1 C s
109 -5.702562 4 Cl s 127 -4.805148 5 H s
73 -3.952792 3 C px 75 3.268284 3 C pz
Vector 68 Occ=0.000000D+00 E= 5.935667D-01
MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.320844 3 C py 138 -1.100060 6 H s
148 1.100058 7 H s 71 0.960406 3 C pz
74 -0.903649 3 C py 16 0.730683 1 C py
41 -0.730527 2 C py 75 -0.657080 3 C pz
45 0.594995 2 C py 17 0.531313 1 C pz
Vector 69 Occ=0.000000D+00 E= 6.285285D-01
MO Center= -5.1D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.552473 1 C py 137 -1.325364 6 H s
147 1.325287 7 H s 45 -1.153594 2 C py
13 1.128855 1 C pz 46 -0.838777 2 C pz
138 0.813523 6 H s 148 -0.813544 7 H s
41 0.654482 2 C py 136 -0.631112 6 H s
Vector 70 Occ=0.000000D+00 E= 6.329757D-01
MO Center= -6.2D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.064458 4 Cl s 93 -7.262080 4 Cl s
10 6.492448 1 C s 44 -5.380470 2 C px
39 -4.823056 2 C s 46 -3.873871 2 C pz
72 -3.607228 3 C s 137 -2.930836 6 H s
147 -2.930855 7 H s 45 2.816787 2 C py
Vector 71 Occ=0.000000D+00 E= 6.520566D-01
MO Center= -5.0D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.238341 4 Cl s 10 -12.388602 1 C s
39 12.419035 2 C s 14 -10.719638 1 C s
93 -9.381073 4 Cl s 43 -7.022632 2 C s
46 -7.039483 2 C pz 45 5.118557 2 C py
137 3.730787 6 H s 147 3.730813 7 H s
Vector 72 Occ=0.000000D+00 E= 6.794757D-01
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.032318 1 C s 44 20.888045 2 C px
109 -15.679739 4 Cl s 43 -14.501333 2 C s
73 -12.562305 3 C px 46 9.417022 2 C pz
10 9.017551 1 C s 45 -6.847529 2 C py
167 6.502120 9 H s 158 -6.446086 8 H s
Vector 73 Occ=0.000000D+00 E= 6.800192D-01
MO Center= 6.0D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.784163 2 C py 41 1.734410 2 C py
12 -1.559215 1 C py 46 -1.298251 2 C pz
42 1.261074 2 C pz 13 -1.133634 1 C pz
16 1.003134 1 C py 17 0.729540 1 C pz
138 -0.712434 6 H s 148 0.712500 7 H s
Vector 74 Occ=0.000000D+00 E= 7.208309D-01
MO Center= -4.0D-01, 4.3D-01, -5.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.455839 1 C s 72 -19.736997 3 C s
44 16.743282 2 C px 68 10.132248 3 C s
109 -8.127405 4 Cl s 15 6.825441 1 C px
10 -6.434098 1 C s 39 -5.485279 2 C s
75 -5.510777 3 C pz 40 -4.783013 2 C px
Vector 75 Occ=0.000000D+00 E= 7.386151D-01
MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.269382 2 C s 72 -19.429636 3 C s
39 -17.392686 2 C s 68 12.928106 3 C s
14 -5.470347 1 C s 75 -4.604855 3 C pz
71 4.500435 3 C pz 46 -4.432377 2 C pz
10 4.402181 1 C s 42 4.360669 2 C pz
Vector 76 Occ=0.000000D+00 E= 7.771268D-01
MO Center= -4.1D-01, 2.9D-02, -3.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.533584 3 C s 43 -10.714630 2 C s
39 8.801334 2 C s 44 -6.935951 2 C px
10 -6.063164 1 C s 68 -4.454026 3 C s
69 3.460519 3 C px 109 2.928967 4 Cl s
14 -2.534406 1 C s 75 2.327908 3 C pz
Vector 77 Occ=0.000000D+00 E= 8.130719D-01
MO Center= -2.1D-01, -1.3D-02, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.912658 1 C s 72 -15.923226 3 C s
44 10.993838 2 C px 10 -7.012550 1 C s
68 4.776905 3 C s 15 4.557824 1 C px
46 -3.919110 2 C pz 40 -3.876345 2 C px
75 -3.566876 3 C pz 42 3.404018 2 C pz
Vector 78 Occ=0.000000D+00 E= 8.520145D-01
MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.752716 2 C py 154 0.709593 7 H pz
143 0.633226 6 H py 42 0.547319 2 C pz
45 -0.464588 2 C py 83 0.445633 3 C dxy
133 -0.411681 5 H py 70 -0.379145 3 C py
144 -0.347750 6 H pz 46 -0.337819 2 C pz
Vector 79 Occ=0.000000D+00 E= 8.993910D-01
MO Center= 4.5D-01, 7.2D-01, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.805684 1 C s 40 -5.233276 2 C px
68 4.675648 3 C s 72 -4.498938 3 C s
69 3.522991 3 C px 93 -3.064393 4 Cl s
44 2.883361 2 C px 71 2.838210 3 C pz
166 -2.206008 9 H s 70 -2.063726 3 C py
Vector 80 Occ=0.000000D+00 E= 9.138484D-01
MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.555264 4 Cl py 25 0.547785 1 C dxy
83 -0.547994 3 C dxy 133 -0.527011 5 H py
41 -0.521285 2 C py 136 0.519127 6 H s
146 -0.519130 7 H s 137 -0.515938 6 H s
147 0.515949 7 H s 173 0.417141 9 H py
Vector 81 Occ=0.000000D+00 E= 9.360992D-01
MO Center= 1.5D-01, 5.4D-01, -7.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.718631 3 C s 10 10.550042 1 C s
43 -8.616985 2 C s 40 8.013739 2 C px
46 5.031502 2 C pz 44 -4.787795 2 C px
68 -4.427713 3 C s 45 -3.658509 2 C py
11 3.522576 1 C px 14 -3.353984 1 C s
Vector 82 Occ=0.000000D+00 E= 9.416590D-01
MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.716045 2 C py 70 -1.293587 3 C py
42 1.247717 2 C pz 71 -0.940613 3 C pz
12 -0.792254 1 C py 13 -0.576061 1 C pz
173 0.530648 9 H py 45 -0.501998 2 C py
85 0.460086 3 C dyy 87 -0.460086 3 C dzz
Vector 83 Occ=0.000000D+00 E= 9.548969D-01
MO Center= 1.7D-01, -9.5D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.954985 4 Cl s 10 -8.357534 1 C s
14 -6.171547 1 C s 42 -5.948324 2 C pz
40 -4.915154 2 C px 68 -4.679641 3 C s
43 4.538764 2 C s 41 4.325153 2 C py
92 -4.015900 4 Cl s 69 3.722186 3 C px
Vector 84 Occ=0.000000D+00 E= 1.011000D+00
MO Center= 1.2D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.927603 8 H py 70 0.914250 3 C py
136 -0.817640 6 H s 146 0.817640 7 H s
12 0.776897 1 C py 164 -0.674479 8 H pz
71 0.664762 3 C pz 173 -0.618341 9 H py
13 0.564900 1 C pz 27 -0.543478 1 C dyy
Vector 85 Occ=0.000000D+00 E= 1.027695D+00
MO Center= -2.4D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.436153 3 C s 39 -8.309664 2 C s
68 4.797316 3 C s 42 3.523057 2 C pz
43 -3.284389 2 C s 46 3.076712 2 C pz
10 2.643785 1 C s 41 -2.561697 2 C py
109 -2.485067 4 Cl s 69 -2.329502 3 C px
Vector 86 Occ=0.000000D+00 E= 1.094168D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.798892 1 C s 72 -6.872811 3 C s
39 -6.557913 2 C s 14 5.727629 1 C s
44 3.505362 2 C px 43 3.109294 2 C s
40 3.014861 2 C px 126 2.280097 5 H s
35 2.097328 2 C s 6 -2.056722 1 C s
Vector 87 Occ=0.000000D+00 E= 1.108076D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.248253 1 C py 136 -1.943326 6 H s
146 1.943329 7 H s 13 1.634751 1 C pz
16 -1.212106 1 C py 41 -1.093019 2 C py
83 -1.008936 3 C dxy 138 1.004903 6 H s
148 -1.004905 7 H s 17 -0.881343 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.118514D+00
MO Center= -9.4D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.189631 3 C s 43 -11.686707 2 C s
39 5.622255 2 C s 46 5.481916 2 C pz
44 -4.342431 2 C px 45 -3.986025 2 C py
68 3.503039 3 C s 10 -3.222391 1 C s
42 -3.002344 2 C pz 13 2.934955 1 C pz
Vector 89 Occ=0.000000D+00 E= 1.164053D+00
MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.237550 1 C py 13 1.626972 1 C pz
25 1.220065 1 C dxy 83 1.157033 3 C dxy
137 -0.942678 6 H s 147 0.942675 7 H s
26 0.887148 1 C dxz 41 -0.862557 2 C py
84 0.841304 3 C dxz 54 0.818566 2 C dxy
Vector 90 Occ=0.000000D+00 E= 1.180714D+00
MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.295837 1 C s 43 -12.847454 2 C s
10 7.624334 1 C s 44 7.330052 2 C px
109 -3.875740 4 Cl s 72 3.527756 3 C s
11 2.804461 1 C px 15 2.743748 1 C px
39 -2.407764 2 C s 35 -2.381166 2 C s
Vector 91 Occ=0.000000D+00 E= 1.223274D+00
MO Center= -7.7D-01, 4.1D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.675059 3 C s 39 -4.716800 2 C s
109 -4.097557 4 Cl s 72 3.685126 3 C s
46 3.568438 2 C pz 64 -3.242583 3 C s
43 -2.745547 2 C s 82 -2.669832 3 C dxx
45 -2.594694 2 C py 14 2.501906 1 C s
Vector 92 Occ=0.000000D+00 E= 1.239528D+00
MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.522336 1 C py 54 1.321166 2 C dxy
13 1.106920 1 C pz 25 -1.005785 1 C dxy
55 0.960644 2 C dxz 85 0.964119 3 C dyy
87 -0.964114 3 C dzz 136 -0.853688 6 H s
146 0.853704 7 H s 56 0.745246 2 C dyy
Vector 93 Occ=0.000000D+00 E= 1.257314D+00
MO Center= -1.4D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.699209 1 C s 43 -6.273823 2 C s
93 -4.606722 4 Cl s 44 2.754379 2 C px
42 2.524672 2 C pz 39 2.489773 2 C s
11 2.402512 1 C px 72 2.311606 3 C s
35 -2.244205 2 C s 40 -1.970338 2 C px
Vector 94 Occ=0.000000D+00 E= 1.273581D+00
MO Center= -3.9D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.668930 3 C s 69 -4.339794 3 C px
39 -3.684780 2 C s 64 -3.493443 3 C s
10 -3.390517 1 C s 42 3.315542 2 C pz
93 -2.849723 4 Cl s 44 2.467237 2 C px
85 -2.455459 3 C dyy 41 -2.410806 2 C py
Vector 95 Occ=0.000000D+00 E= 1.314387D+00
MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.809192 3 C s 43 -11.137032 2 C s
10 10.168348 1 C s 40 7.307995 2 C px
14 6.294016 1 C s 68 -6.086362 3 C s
109 -5.756404 4 Cl s 46 5.713299 2 C pz
73 -5.090420 3 C px 11 4.213276 1 C px
Vector 96 Occ=0.000000D+00 E= 1.365398D+00
MO Center= -5.1D-01, 3.1D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.719609 3 C dxy 12 1.621638 1 C py
137 -1.370294 6 H s 147 1.370289 7 H s
84 -1.250363 3 C dxz 13 1.179129 1 C pz
54 1.019572 2 C dxy 56 -0.911821 2 C dyy
58 0.911838 2 C dzz 144 0.871668 6 H pz
Vector 97 Occ=0.000000D+00 E= 1.393622D+00
MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.869665 2 C s 43 -17.671416 2 C s
72 13.103667 3 C s 68 -5.943682 3 C s
35 -3.726997 2 C s 56 -3.466575 2 C dyy
58 -3.177532 2 C dzz 46 2.724424 2 C pz
11 -2.673468 1 C px 24 -2.615703 1 C dxx
Vector 98 Occ=0.000000D+00 E= 1.425090D+00
MO Center= -7.7D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.859489 3 C s 43 -7.195368 2 C s
44 -6.040765 2 C px 14 -5.280832 1 C s
39 4.457764 2 C s 109 3.526450 4 Cl s
42 -3.303223 2 C pz 126 -3.142631 5 H s
69 2.886351 3 C px 75 2.812226 3 C pz
Vector 99 Occ=0.000000D+00 E= 1.443436D+00
MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.092383 2 C s 39 -12.139468 2 C s
14 -9.615467 1 C s 68 7.870559 3 C s
72 -7.675264 3 C s 44 -3.910257 2 C px
71 3.796662 3 C pz 157 3.451819 8 H s
73 3.353562 3 C px 40 -2.888997 2 C px
Vector 100 Occ=0.000000D+00 E= 1.446647D+00
MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.875566 6 H s 146 -2.875535 7 H s
27 2.155616 1 C dyy 29 -2.155594 1 C dzz
12 -2.054060 1 C py 13 -1.493588 1 C pz
28 -1.397235 1 C dyz 138 -1.403295 6 H s
148 1.403269 7 H s 8 -1.210907 1 C py
Vector 101 Occ=0.000000D+00 E= 1.468521D+00
MO Center= -4.6D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.933289 1 C s 14 11.197576 1 C s
44 8.109366 2 C px 6 -5.857573 1 C s
68 5.032307 3 C s 27 -4.647670 1 C dyy
43 -4.610778 2 C s 24 -4.444545 1 C dxx
29 -4.442151 1 C dzz 109 -4.374895 4 Cl s
Vector 102 Occ=0.000000D+00 E= 1.484029D+00
MO Center= -5.9D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.304357 1 C s 68 -6.667471 3 C s
44 6.469785 2 C px 109 -3.905181 4 Cl s
43 -3.842051 2 C s 73 -3.529599 3 C px
158 -3.536858 8 H s 87 2.920325 3 C dzz
126 -2.850457 5 H s 167 2.762787 9 H s
Vector 103 Occ=0.000000D+00 E= 1.507524D+00
MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.588165 1 C dxy 26 2.609059 1 C dxz
136 2.457894 6 H s 146 -2.457908 7 H s
54 2.117076 2 C dxy 153 -1.697969 7 H py
144 -1.671286 6 H pz 12 -1.617196 1 C py
55 1.539396 2 C dxz 137 1.506586 6 H s
Vector 104 Occ=0.000000D+00 E= 1.512958D+00
MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.191039 3 C s 39 -9.787313 2 C s
14 5.897791 1 C s 72 -5.562001 3 C s
44 3.791166 2 C px 10 3.509021 1 C s
157 -2.435729 8 H s 86 -2.153554 3 C dyz
75 -2.032525 3 C pz 156 -2.018224 8 H s
Vector 105 Occ=0.000000D+00 E= 1.568888D+00
MO Center= -4.4D-01, 5.7D-01, -7.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.576752 3 C s 10 6.696120 1 C s
44 -5.863730 2 C px 43 -3.920611 2 C s
14 -3.881263 1 C s 166 -3.609579 9 H s
69 2.693933 3 C px 156 2.669046 8 H s
167 -2.616301 9 H s 82 2.377902 3 C dxx
Vector 106 Occ=0.000000D+00 E= 1.606056D+00
MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.544119 1 C s 6 5.321036 1 C s
43 -4.829828 2 C s 136 -3.505103 6 H s
146 -3.505098 7 H s 27 3.243877 1 C dyy
29 3.186327 1 C dzz 137 -3.051926 6 H s
147 -3.051923 7 H s 39 2.999442 2 C s
Vector 107 Occ=0.000000D+00 E= 1.698401D+00
MO Center= -6.2D-01, 9.0D-02, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.358538 1 C s 10 -6.535381 1 C s
44 5.086255 2 C px 43 -4.900952 2 C s
6 3.978499 1 C s 39 3.913757 2 C s
126 -3.831273 5 H s 93 3.411536 4 Cl s
109 -3.319551 4 Cl s 55 3.293113 2 C dxz
Vector 108 Occ=0.000000D+00 E= 1.815821D+00
MO Center= 6.9D-01, -4.1D-01, 5.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.242519 4 Cl s 109 -12.494414 4 Cl s
14 12.291543 1 C s 44 6.503727 2 C px
43 -6.189980 2 C s 46 5.533088 2 C pz
72 5.236604 3 C s 119 -4.741893 4 Cl dxx
124 -4.619467 4 Cl dzz 122 -4.518859 4 Cl dyy
Vector 109 Occ=0.000000D+00 E= 1.853784D+00
MO Center= -2.1D-01, 2.3D-01, -3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.291936 4 Cl s 82 5.152866 3 C dxx
166 -4.998374 9 H s 55 -4.314019 2 C dxz
10 -3.917120 1 C s 54 3.136824 2 C dxy
57 2.891154 2 C dyz 26 -2.252454 1 C dxz
58 -2.142323 2 C dzz 86 1.988655 3 C dyz
Vector 110 Occ=0.000000D+00 E= 1.984441D+00
MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.485852 3 C s 93 -6.385837 4 Cl s
156 -6.196239 8 H s 43 -5.690220 2 C s
53 -5.510748 2 C dxx 6 4.949778 1 C s
82 4.907300 3 C dxx 109 4.855919 4 Cl s
87 4.089211 3 C dzz 166 -4.045945 9 H s
Vector 111 Occ=0.000000D+00 E= 2.312799D+00
MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.707217 4 Cl py 101 1.560533 4 Cl py
105 -1.241357 4 Cl pz 102 1.134700 4 Cl pz
107 1.013175 4 Cl py 108 0.736704 4 Cl pz
95 -0.609754 4 Cl py 111 -0.526618 4 Cl py
136 0.521446 6 H s 146 -0.521445 7 H s
Vector 112 Occ=0.000000D+00 E= 2.402471D+00
MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.381846 4 Cl dxy 115 1.004773 4 Cl dxz
120 -0.895578 4 Cl dxy 121 -0.651196 4 Cl dxz
116 0.378533 4 Cl dyy 118 -0.378533 4 Cl dzz
25 0.317205 1 C dxy 54 0.276828 2 C dxy
122 -0.255449 4 Cl dyy 124 0.255448 4 Cl dzz
Vector 113 Occ=0.000000D+00 E= 2.414000D+00
MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.217723 3 C s 14 -7.931115 1 C s
44 -5.672239 2 C px 43 -4.266762 2 C s
46 3.539907 2 C pz 45 -2.573948 2 C py
75 2.294727 3 C pz 15 -2.240158 1 C px
103 -2.076971 4 Cl px 10 1.767215 1 C s
Vector 114 Occ=0.000000D+00 E= 2.445682D+00
MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.204313 2 C s 72 -4.190204 3 C s
10 -3.185428 1 C s 39 3.030676 2 C s
14 -2.407245 1 C s 68 -1.680586 3 C s
46 -1.503972 2 C pz 6 1.314222 1 C s
109 1.228135 4 Cl s 45 1.093574 2 C py
Vector 115 Occ=0.000000D+00 E= 2.510702D+00
MO Center= 6.2D-02, -2.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.851800 4 Cl s 72 3.708793 3 C s
14 2.966507 1 C s 46 2.333117 2 C pz
68 2.327104 3 C s 10 -2.103470 1 C s
40 -2.082872 2 C px 43 -2.063409 2 C s
126 -1.912824 5 H s 45 -1.696463 2 C py
Vector 116 Occ=0.000000D+00 E= 2.532212D+00
MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.823011 4 Cl dyy 118 -0.823010 4 Cl dzz
122 -0.721276 4 Cl dyy 124 0.721274 4 Cl dzz
114 -0.667905 4 Cl dxy 120 0.584371 4 Cl dxy
117 -0.533441 4 Cl dyz 136 0.522359 6 H s
146 -0.522361 7 H s 115 -0.485653 4 Cl dxz
Vector 117 Occ=0.000000D+00 E= 2.590885D+00
MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.103256 2 C s 14 2.829494 1 C s
44 2.791272 2 C px 93 -2.758545 4 Cl s
68 -2.496156 3 C s 72 -2.045993 3 C s
82 1.980071 3 C dxx 166 -1.808925 9 H s
119 1.496404 4 Cl dxx 58 -1.417142 2 C dzz
Vector 118 Occ=0.000000D+00 E= 2.603152D+00
MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.158327 6 H s 146 -2.158323 7 H s
12 -1.222048 1 C py 138 -0.922126 6 H s
148 0.922126 7 H s 135 -0.910897 6 H s
145 0.910896 7 H s 16 0.893119 1 C py
13 -0.888583 1 C pz 153 -0.693780 7 H py
Vector 119 Occ=0.000000D+00 E= 2.750664D+00
MO Center= -1.7D-01, -1.1D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.073729 4 Cl s 126 -3.131943 5 H s
14 -3.113833 1 C s 43 3.080775 2 C s
39 -1.856761 2 C s 6 1.678486 1 C s
121 1.517638 4 Cl dxz 57 1.286436 2 C dyz
92 -1.221349 4 Cl s 42 -1.195721 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.808390D+00
MO Center= -3.6D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.806971 6 H s 146 -1.806969 7 H s
12 -1.066977 1 C py 37 -1.009808 2 C py
25 0.795916 1 C dxy 33 0.795148 2 C py
41 0.797672 2 C py 13 -0.775823 1 C pz
38 -0.734255 2 C pz 45 -0.662689 2 C py
Vector 121 Occ=0.000000D+00 E= 2.842037D+00
MO Center= -2.6D-01, 8.0D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.034316 3 C s 14 -4.808267 1 C s
156 4.561629 8 H s 43 -3.492969 2 C s
82 -2.969197 3 C dxx 44 -2.953372 2 C px
64 -2.851873 3 C s 10 2.655824 1 C s
46 2.558713 2 C pz 166 2.460195 9 H s
Vector 122 Occ=0.000000D+00 E= 2.870614D+00
MO Center= 4.1D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.473385 3 C s 14 6.358036 1 C s
44 3.988526 2 C px 166 -3.058220 9 H s
156 -2.616950 8 H s 109 -2.546854 4 Cl s
68 2.435516 3 C s 43 2.371468 2 C s
39 -2.072117 2 C s 136 2.065265 6 H s
Vector 123 Occ=0.000000D+00 E= 2.910590D+00
MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.091734 3 C py 37 -0.903282 2 C py
62 -0.791358 3 C py 67 0.793826 3 C pz
38 -0.656797 2 C pz 33 0.583897 2 C py
63 -0.575414 3 C pz 83 -0.471344 3 C dxy
34 0.424564 2 C pz 85 -0.367727 3 C dyy
Vector 124 Occ=0.000000D+00 E= 2.963214D+00
MO Center= 2.5D-01, 6.2D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.721480 9 H s 40 3.651685 2 C px
69 -3.491874 3 C px 93 -3.466504 4 Cl s
10 3.000346 1 C s 156 -2.391532 8 H s
42 1.821656 2 C pz 39 -1.649388 2 C s
71 -1.492456 3 C pz 43 1.433745 2 C s
Vector 125 Occ=0.000000D+00 E= 3.025798D+00
MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.301636 1 C s 43 -3.804351 2 C s
136 3.651841 6 H s 146 3.651843 7 H s
6 -3.473575 1 C s 126 3.376677 5 H s
166 3.304184 9 H s 64 -3.232033 3 C s
156 2.406491 8 H s 93 2.344048 4 Cl s
Vector 126 Occ=0.000000D+00 E= 3.141192D+00
MO Center= -2.9D-01, 4.3D-01, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.811633 1 C s 40 2.571078 2 C px
93 -2.386944 4 Cl s 14 1.808015 1 C s
68 -1.760855 3 C s 72 -1.686037 3 C s
71 -1.431144 3 C pz 136 -1.432997 6 H s
146 -1.432895 7 H s 11 1.355559 1 C px
Vector 127 Occ=0.000000D+00 E= 3.145806D+00
MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.851688 6 H s 146 -1.851761 7 H s
12 -1.207715 1 C py 25 0.972683 1 C dxy
13 -0.878145 1 C pz 77 0.765264 3 C dxy
8 -0.723373 1 C py 26 0.707259 1 C dxz
19 -0.560353 1 C dxy 78 0.556413 3 C dxz
Vector 128 Occ=0.000000D+00 E= 3.173310D+00
MO Center= -7.3D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.304358 2 C s 72 -3.556965 3 C s
39 -2.557454 2 C s 64 2.450679 3 C s
14 -2.154554 1 C s 68 -1.775280 3 C s
46 -1.605154 2 C pz 87 1.592303 3 C dzz
85 1.424418 3 C dyy 93 1.415737 4 Cl s
Vector 129 Occ=0.000000D+00 E= 3.178776D+00
MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.842303 6 H s 146 -0.842367 7 H s
48 -0.584149 2 C dxy 79 0.559273 3 C dyy
81 -0.559275 3 C dzz 37 0.498571 2 C py
49 -0.424763 2 C dxz 38 0.362528 2 C pz
80 -0.362513 3 C dyz 135 -0.358269 6 H s
Vector 130 Occ=0.000000D+00 E= 3.229987D+00
MO Center= -4.9D-01, 4.9D-01, -6.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.925222 3 C dxy 25 0.920505 1 C dxy
19 -0.749957 1 C dxy 78 -0.672747 3 C dxz
26 0.669323 1 C dxz 136 0.631831 6 H s
146 -0.631808 7 H s 20 -0.545315 1 C dxz
83 0.510346 3 C dxy 27 0.417693 1 C dyy
Vector 131 Occ=0.000000D+00 E= 3.260414D+00
MO Center= -3.8D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.192310 2 C s 68 -3.896087 3 C s
14 -3.620430 1 C s 72 -2.777184 3 C s
126 -2.385649 5 H s 82 2.017917 3 C dxx
64 1.846916 3 C s 57 1.412848 2 C dyz
6 1.377748 1 C s 46 -1.342746 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.277674D+00
MO Center= -4.5D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.870199 1 C s 68 2.825933 3 C s
43 -2.554714 2 C s 10 2.538544 1 C s
93 -2.207539 4 Cl s 44 2.162314 2 C px
42 2.042875 2 C pz 40 1.953177 2 C px
69 -1.847369 3 C px 39 -1.754579 2 C s
Vector 133 Occ=0.000000D+00 E= 3.405534D+00
MO Center= -7.3D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.412709 1 C s 72 6.818717 3 C s
43 -5.852111 2 C s 40 5.423969 2 C px
109 -3.111028 4 Cl s 14 3.061208 1 C s
46 3.028365 2 C pz 11 2.999260 1 C px
68 -2.574578 3 C s 45 -2.201995 2 C py
Vector 134 Occ=0.000000D+00 E= 3.466520D+00
MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.053598 1 C dxy 8 1.015536 1 C py
26 -0.766098 1 C dxz 9 0.738425 1 C pz
48 -0.662957 2 C dxy 19 0.601136 1 C dxy
144 0.600515 6 H pz 136 -0.594237 6 H s
146 0.594232 7 H s 153 0.594918 7 H py
Vector 135 Occ=0.000000D+00 E= 3.504499D+00
MO Center= -2.1D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.632709 3 C s 44 -3.206360 2 C px
14 -2.918568 1 C s 68 -2.821495 3 C s
166 -2.536666 9 H s 69 2.087945 3 C px
64 1.957787 3 C s 65 1.887051 3 C px
6 -1.810819 1 C s 136 1.727919 6 H s
Vector 136 Occ=0.000000D+00 E= 3.507935D+00
MO Center= -8.8D-01, 4.1D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.726074 3 C s 10 4.639640 1 C s
43 -3.876467 2 C s 68 -3.085234 3 C s
40 2.806762 2 C px 6 -2.706735 1 C s
11 2.653728 1 C px 42 -1.929053 2 C pz
29 -1.910549 1 C dzz 46 1.888984 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.564440D+00
MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.609366 2 C dxy 12 1.503177 1 C py
25 1.205923 1 C dxy 55 1.170210 2 C dxz
13 1.093003 1 C pz 136 -1.091723 6 H s
146 1.091717 7 H s 48 -0.906786 2 C dxy
26 0.876855 1 C dxz 19 -0.757142 1 C dxy
Vector 138 Occ=0.000000D+00 E= 3.573228D+00
MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.329820 1 C s 72 -3.231045 3 C s
126 3.132489 5 H s 156 -3.140835 8 H s
64 2.798365 3 C s 44 2.519988 2 C px
9 2.033792 1 C pz 10 1.971802 1 C s
43 1.979113 2 C s 109 -1.980950 4 Cl s
Vector 139 Occ=0.000000D+00 E= 3.614539D+00
MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.922740 2 C s 68 -4.425312 3 C s
43 -4.220201 2 C s 72 3.017727 3 C s
42 -2.975768 2 C pz 53 2.609533 2 C dxx
6 -2.506442 1 C s 10 -2.402333 1 C s
24 -2.191279 1 C dxx 69 2.182973 3 C px
Vector 140 Occ=0.000000D+00 E= 3.621734D+00
MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.173660 6 H s 146 -3.173622 7 H s
8 -2.577471 1 C py 9 -1.874150 1 C pz
12 -1.882307 1 C py 13 -1.368669 1 C pz
153 -1.346307 7 H py 27 1.320217 1 C dyy
29 -1.320240 1 C dzz 144 -1.297156 6 H pz
Vector 141 Occ=0.000000D+00 E= 3.672689D+00
MO Center= -4.4D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -4.788364 8 H s 64 4.547338 3 C s
43 3.304820 2 C s 72 -3.183667 3 C s
166 -3.001182 9 H s 82 2.734905 3 C dxx
87 2.552386 3 C dzz 86 -2.342916 3 C dyz
126 -2.134515 5 H s 53 -2.093338 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.689533D+00
MO Center= 2.3D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.981582 2 C dxy 48 -0.760633 2 C dxy
56 0.740995 2 C dyy 58 -0.740993 2 C dzz
55 0.713727 2 C dxz 70 -0.668870 3 C py
50 -0.628867 2 C dyy 52 0.628867 2 C dzz
49 -0.553072 2 C dxz 25 0.541083 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.789992D+00
MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.050523 2 C s 14 3.005567 1 C s
84 -2.655170 3 C dxz 156 2.571242 8 H s
72 1.971438 3 C s 83 1.930635 3 C dxy
67 1.716169 3 C pz 55 1.544622 2 C dxz
6 -1.529177 1 C s 26 1.485190 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.812483D+00
MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.719285 7 H pz 140 0.664909 6 H py
130 -0.588178 5 H py 154 -0.529645 7 H pz
143 -0.493420 6 H py 133 0.450373 5 H py
131 -0.427679 5 H pz 134 0.327478 5 H pz
141 -0.281440 6 H pz 41 0.196852 2 C py
Vector 145 Occ=0.000000D+00 E= 3.821216D+00
MO Center= -5.1D-01, 5.0D-01, -6.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.764747 1 C s 44 4.908370 2 C px
72 -3.426236 3 C s 28 -2.244925 1 C dyz
68 2.052949 3 C s 6 -2.025254 1 C s
40 -1.974901 2 C px 75 -1.855568 3 C pz
158 -1.784297 8 H s 53 1.733502 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.888260D+00
MO Center= -8.0D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.035159 2 C s 166 -3.807751 9 H s
72 -3.555291 3 C s 82 3.194297 3 C dxx
65 2.304277 3 C px 39 -1.815319 2 C s
55 -1.784287 2 C dxz 14 -1.751560 1 C s
40 1.593522 2 C px 172 1.403496 9 H px
Vector 147 Occ=0.000000D+00 E= 3.954113D+00
MO Center= -1.3D+00, 3.9D-01, -5.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.682589 1 C dxy 139 0.629023 6 H px
149 -0.629022 7 H px 8 -0.554906 1 C py
160 0.522755 8 H py 26 0.496328 1 C dxz
19 -0.473359 1 C dxy 136 0.461379 6 H s
146 -0.461386 7 H s 142 -0.433120 6 H px
Vector 148 Occ=0.000000D+00 E= 3.976181D+00
MO Center= 7.5D-01, 8.8D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.775587 9 H py 173 -0.618909 9 H py
171 0.563949 9 H pz 160 0.466665 8 H py
174 -0.450024 9 H pz 77 -0.401084 3 C dxy
83 0.391933 3 C dxy 163 -0.384843 8 H py
70 0.374265 3 C py 161 0.339322 8 H pz
Vector 149 Occ=0.000000D+00 E= 4.009589D+00
MO Center= 2.2D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.706690 3 C dxy 83 -0.697647 3 C dxy
160 0.604340 8 H py 163 -0.549171 8 H py
78 0.513850 3 C dxz 170 -0.509981 9 H py
84 -0.507276 3 C dxz 173 0.475572 9 H py
161 0.439428 8 H pz 164 -0.399312 8 H pz
Vector 150 Occ=0.000000D+00 E= 4.017034D+00
MO Center= -2.0D-01, 6.7D-01, -9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.548090 3 C s 14 -2.685835 1 C s
39 1.853024 2 C s 46 1.773701 2 C pz
44 -1.365148 2 C px 45 -1.289700 2 C py
109 -1.133762 4 Cl s 43 -1.089938 2 C s
53 -1.013193 2 C dxx 68 -0.943764 3 C s
Vector 151 Occ=0.000000D+00 E= 4.052978D+00
MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.673290 1 C s 39 -3.138976 2 C s
68 2.344551 3 C s 156 -1.493319 8 H s
126 -1.391542 5 H s 40 -1.384394 2 C px
11 -1.343943 1 C px 7 -1.221709 1 C px
72 -1.151163 3 C s 137 -1.155607 6 H s
Vector 152 Occ=0.000000D+00 E= 4.114434D+00
MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.772062 1 C py 130 0.771731 5 H py
133 -0.764988 5 H py 13 0.561386 1 C pz
131 0.561146 5 H pz 134 -0.556245 5 H pz
8 -0.515764 1 C py 27 0.499282 1 C dyy
29 -0.499278 1 C dzz 19 0.486530 1 C dxy
Vector 153 Occ=0.000000D+00 E= 4.146155D+00
MO Center= -1.6D+00, 9.8D-02, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.885287 3 C s 39 1.769592 2 C s
14 -1.153941 1 C s 28 -1.151229 1 C dyz
55 -1.065308 2 C dxz 82 1.068860 3 C dxx
71 -1.036269 3 C pz 42 -0.976789 2 C pz
13 0.922734 1 C pz 40 0.838850 2 C px
Vector 154 Occ=0.000000D+00 E= 4.159730D+00
MO Center= -1.8D-01, 6.8D-01, -9.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.795937 2 C s 68 -2.976779 3 C s
55 2.114254 2 C dxz 54 -1.537323 2 C dxy
166 1.474444 9 H s 82 -1.426023 3 C dxx
14 1.290208 1 C s 72 -1.266828 3 C s
69 1.225343 3 C px 57 -1.178934 2 C dyz
Vector 155 Occ=0.000000D+00 E= 4.182829D+00
MO Center= -6.6D-01, 6.6D-01, -9.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.438683 3 C s 64 -2.748061 3 C s
39 -2.699714 2 C s 82 -2.698919 3 C dxx
166 2.132361 9 H s 57 -2.094231 2 C dyz
14 -1.685485 1 C s 43 1.541686 2 C s
58 1.531468 2 C dzz 126 1.388975 5 H s
Vector 156 Occ=0.000000D+00 E= 4.263985D+00
MO Center= -1.3D+00, 2.5D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.476655 2 C s 10 3.281229 1 C s
93 -2.463255 4 Cl s 68 2.095127 3 C s
166 -2.012251 9 H s 82 1.708974 3 C dxx
11 1.556642 1 C px 42 1.474975 2 C pz
57 1.436815 2 C dyz 72 1.401407 3 C s
Vector 157 Occ=0.000000D+00 E= 4.478950D+00
MO Center= -2.7D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.694720 2 C s 72 4.504577 3 C s
14 4.464676 1 C s 109 -3.460175 4 Cl s
68 -3.424466 3 C s 39 3.180386 2 C s
93 2.549028 4 Cl s 46 2.471096 2 C pz
156 2.057276 8 H s 10 1.794384 1 C s
Vector 158 Occ=0.000000D+00 E= 4.593817D+00
MO Center= 6.1D-01, -3.3D-01, 4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.086520 4 Cl s 92 6.288472 4 Cl s
14 6.070874 1 C s 109 -5.745829 4 Cl s
119 -3.976901 4 Cl dxx 122 -3.867281 4 Cl dyy
124 -3.842882 4 Cl dzz 91 -3.415555 4 Cl s
44 3.009990 2 C px 116 -2.938703 4 Cl dyy
Vector 159 Occ=0.000000D+00 E= 4.771689D+00
MO Center= -5.8D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.512600 4 Cl s 109 -2.802166 4 Cl s
14 -2.738604 1 C s 43 2.523876 2 C s
6 -2.493236 1 C s 53 2.493305 2 C dxx
64 -2.308917 3 C s 82 -2.271209 3 C dxx
166 2.277841 9 H s 35 2.221124 2 C s
Vector 160 Occ=0.000000D+00 E= 5.067821D+00
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.138510 1 C s 44 3.314195 2 C px
109 -2.300081 4 Cl s 72 -2.215215 3 C s
73 -1.667760 3 C px 167 1.360235 9 H s
65 1.334987 3 C px 93 1.330331 4 Cl s
75 -1.207975 3 C pz 157 -1.112630 8 H s
Vector 161 Occ=0.000000D+00 E= 5.070703D+00
MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.165561 1 C py 136 -0.873501 6 H s
146 0.873504 7 H s 150 0.859618 7 H py
9 0.847500 1 C pz 141 0.798049 6 H pz
19 -0.738565 1 C dxy 21 -0.598473 1 C dyy
23 0.598472 1 C dzz 20 -0.537025 1 C dxz
Vector 162 Occ=0.000000D+00 E= 5.106255D+00
MO Center= -1.1D-02, 7.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.689715 2 C s 14 -2.886065 1 C s
36 2.028496 2 C px 67 -1.984209 3 C pz
44 -1.963195 2 C px 39 -1.941165 2 C s
35 1.712195 2 C s 72 -1.633225 3 C s
38 -1.526423 2 C pz 84 1.456816 3 C dxz
Vector 163 Occ=0.000000D+00 E= 5.210108D+00
MO Center= -1.4D+00, 4.8D-01, -6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.702453 2 C s 14 -1.855032 1 C s
55 -1.843698 2 C dxz 57 1.542447 2 C dyz
82 1.515322 3 C dxx 126 -1.404589 5 H s
44 -1.357423 2 C px 9 -1.343179 1 C pz
54 1.340597 2 C dxy 39 -1.289413 2 C s
Vector 164 Occ=0.000000D+00 E= 8.662408D+00
MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.839570 2 C s 39 -5.121087 2 C s
64 -5.088899 3 C s 35 -4.764475 2 C s
72 -3.418931 3 C s 14 -3.330477 1 C s
68 -3.030249 3 C s 47 2.376472 2 C dxx
50 2.364289 2 C dyy 52 2.354682 2 C dzz
Vector 165 Occ=0.000000D+00 E= 8.849295D+00
MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.428235 1 C s 6 6.471021 1 C s
14 3.604711 1 C s 21 -3.114398 1 C dyy
23 -3.110626 1 C dzz 18 -3.074362 1 C dxx
43 -2.869479 2 C s 29 -2.480928 1 C dzz
27 -2.440610 1 C dyy 24 -2.397022 1 C dxx
Vector 166 Occ=0.000000D+00 E= 8.969917D+00
MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.455737 2 C s 68 -6.145912 3 C s
64 -4.449266 3 C s 35 4.096724 2 C s
43 -3.268627 2 C s 72 3.068718 3 C s
10 -2.689581 1 C s 79 2.291084 3 C dyy
81 2.291302 3 C dzz 76 2.272554 3 C dxx
Vector 167 Occ=0.000000D+00 E= 1.440502D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.273295 4 Cl s 92 4.877749 4 Cl s
90 -3.143874 4 Cl s 109 -3.086284 4 Cl s
113 -2.629260 4 Cl dxx 116 -2.632488 4 Cl dyy
118 -2.633029 4 Cl dzz 14 2.283925 1 C s
119 -2.086920 4 Cl dxx 122 -2.072495 4 Cl dyy
Vector 168 Occ=0.000000D+00 E= 2.596985D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.789285 4 Cl py 95 2.764682 4 Cl py
99 2.028154 4 Cl pz 96 2.010264 4 Cl pz
101 -1.973070 4 Cl py 102 -1.434665 4 Cl pz
104 1.049718 4 Cl py 105 0.763274 4 Cl pz
107 -0.509262 4 Cl py 108 -0.370296 4 Cl pz
Vector 169 Occ=0.000000D+00 E= 2.625975D+01
MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.993631 3 C s 97 -3.095638 4 Cl px
94 -3.076538 4 Cl px 14 -2.923692 1 C s
43 -2.580328 2 C s 44 -2.379474 2 C px
100 2.239984 4 Cl px 46 1.803895 2 C pz
45 -1.311654 2 C py 103 -1.292552 4 Cl px
Vector 170 Occ=0.000000D+00 E= 2.747773D+01
MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.591970 4 Cl pz 99 2.578618 4 Cl pz
10 2.390791 1 C s 102 -2.068032 4 Cl pz
43 -1.888582 2 C s 95 -1.884682 4 Cl py
98 -1.874973 4 Cl py 105 1.693626 4 Cl pz
94 1.633308 4 Cl px 97 1.625097 4 Cl px
Vector 171 Occ=0.000000D+00 E= 3.478334D+01
MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.358482 2 C s 64 -5.368013 3 C s
39 -4.833134 2 C s 68 -4.778243 3 C s
14 -4.079700 1 C s 60 3.341629 3 C s
35 -3.187124 2 C s 72 -2.809169 3 C s
31 2.717554 2 C s 6 -2.103416 1 C s
Vector 172 Occ=0.000000D+00 E= 3.551453D+01
MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.878400 1 C s 6 5.729203 1 C s
2 -4.396741 1 C s 14 3.018533 1 C s
29 -2.730962 1 C dzz 21 -2.694386 1 C dyy
23 -2.686315 1 C dzz 18 -2.647145 1 C dxx
24 -2.652090 1 C dxx 27 -2.641562 1 C dyy
Vector 173 Occ=0.000000D+00 E= 3.580920D+01
MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.648065 2 C s 68 -6.802125 3 C s
43 -5.569565 2 C s 72 4.461157 3 C s
35 4.341133 2 C s 31 -3.605605 2 C s
64 -3.117259 3 C s 60 2.826718 3 C s
53 -2.522285 2 C dxx 56 -2.479630 2 C dyy
Vector 174 Occ=0.000000D+00 E= 2.213879D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.979050 4 Cl s 90 -1.766029 4 Cl s
88 -1.555287 4 Cl s 93 1.187929 4 Cl s
92 1.091604 4 Cl s 91 0.776991 4 Cl s
109 -0.712277 4 Cl s 113 -0.622719 4 Cl dxx
116 -0.623293 4 Cl dyy 118 -0.623392 4 Cl dzz
center of mass
--------------
x = 0.11244609 y = -0.08304655 z = 0.11421284
moments of inertia (a.u.)
------------------
314.224352697332 44.818233927177 -61.637651243104
44.818233927177 438.723358954621 144.162405742613
-61.637651243104 144.162405742613 345.283161960915
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.444172 -0.062166 -0.062166 -0.319839
1 0 1 0 0.296877 0.039921 0.039921 0.217034
1 0 0 1 -0.408289 -0.054911 -0.054911 -0.298468
2 2 0 0 -22.057542 -82.780313 -82.780313 143.503083
2 1 1 0 0.095918 10.690915 10.690915 -21.285912
2 1 0 1 -0.131917 -14.703003 -14.703003 29.274090
2 0 2 0 -24.117210 -43.544644 -43.544644 62.972078
2 0 1 1 -0.972232 39.016868 39.016868 -79.005968
2 0 0 2 -23.487048 -68.833790 -68.833790 114.180532
Line search:
step= 1.00 grad=-3.0D-06 hess= 1.3D-06 energy= -577.262030 mode=accept
new step= 1.00 predicted energy= -577.262030
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.62388974 0.21041830 -0.28938383
2 C 6.0000 -0.14056757 0.26189235 -0.36017563
3 C 6.0000 0.58691231 0.91165393 -1.25378190
4 Cl 17.0000 0.65616994 -0.65569331 0.90176364
5 H 1.0000 -2.06021958 0.79771593 -1.09708165
6 H 1.0000 -1.97825751 0.60362892 0.66540865
7 H 1.0000 -1.97825717 -0.81909172 -0.36908707
8 H 1.0000 0.09107124 1.47753261 -2.03202531
9 H 1.0000 1.66679243 0.89806272 -1.23509088
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 149.4080987544
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3198391555 0.2170342557 -0.2984681309
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Time after variat. SCF: 13.9
Time prior to 1st pass: 13.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620302524 -7.27D+02 3.45D-06 2.34D-08 14.1
d= 0,ls=0.0,diis 2 -577.2620302466 5.81D-09 1.78D-06 6.81D-08 14.4
Total DFT energy = -577.262030246591
One electron energy = -1088.587381165224
Coulomb energy = 407.984570749970
Exchange-Corr. energy = -46.067318585769
Nuclear repulsion energy = 149.408098754432
Numeric. integr. density = 39.999996994445
Total iterative time = 0.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017285D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.653837 4 Cl s 88 0.411801 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.029831D+01
MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565138 2 C s 31 0.455230 2 C s
39 0.057582 2 C s 43 -0.051009 2 C s
72 0.028441 3 C s
Vector 3 Occ=2.000000D+00 E=-1.023550D+01
MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565108 1 C s 2 0.455035 1 C s
10 0.052193 1 C s 6 0.029537 1 C s
Vector 4 Occ=2.000000D+00 E=-1.022800D+01
MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565000 3 C s 60 0.455122 3 C s
68 0.049263 3 C s 64 0.031060 3 C s
Vector 5 Occ=2.000000D+00 E=-9.538077D+00
MO Center= 6.6D-01, -6.5D-01, 9.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.609815 4 Cl s 90 0.503287 4 Cl s
89 -0.328080 4 Cl s 88 -0.121795 4 Cl s
Vector 6 Occ=2.000000D+00 E=-7.274567D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.886053 4 Cl pz 95 -0.644270 4 Cl py
94 0.561186 4 Cl px 99 0.237910 4 Cl pz
98 -0.172990 4 Cl py 97 0.150680 4 Cl px
102 0.039051 4 Cl pz 101 -0.028395 4 Cl py
Vector 7 Occ=2.000000D+00 E=-7.265614D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.996027 4 Cl py 96 0.724234 4 Cl pz
98 0.267369 4 Cl py 99 0.194410 4 Cl pz
101 0.042995 4 Cl py 102 0.031262 4 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.265106D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.096079 4 Cl px 96 -0.454120 4 Cl pz
95 0.330200 4 Cl py 97 0.294222 4 Cl px
99 -0.121901 4 Cl pz 98 0.088637 4 Cl py
100 0.047262 4 Cl px
Vector 9 Occ=2.000000D+00 E=-9.055526D-01
MO Center= 2.1D-01, -1.6D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.511432 4 Cl s 35 0.297448 2 C s
91 -0.286637 4 Cl s 93 0.189887 4 Cl s
90 -0.155522 4 Cl s 109 0.131784 4 Cl s
6 0.129660 1 C s 64 0.129978 3 C s
14 -0.128146 1 C s 31 -0.106042 2 C s
Vector 10 Occ=2.000000D+00 E=-7.917779D-01
MO Center= -1.6D-01, 9.8D-02, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.460476 4 Cl s 91 -0.254138 4 Cl s
6 -0.236935 1 C s 64 -0.215600 3 C s
35 -0.208923 2 C s 93 0.188887 4 Cl s
90 -0.137960 4 Cl s 14 -0.135227 1 C s
109 0.121911 4 Cl s 2 0.088926 1 C s
Vector 11 Occ=2.000000D+00 E=-7.324504D-01
MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.331703 1 C s 64 -0.327479 3 C s
36 -0.122587 2 C px 2 -0.119630 1 C s
72 -0.119462 3 C s 60 0.114860 3 C s
10 0.100893 1 C s 68 -0.095675 3 C s
32 -0.084795 2 C px 1 -0.079703 1 C s
Vector 12 Occ=2.000000D+00 E=-5.669241D-01
MO Center= 5.0D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.338583 2 C s 64 -0.207347 3 C s
92 -0.200664 4 Cl s 93 -0.150646 4 Cl s
105 -0.125689 4 Cl pz 7 0.124637 1 C px
6 -0.119054 1 C s 91 0.114647 4 Cl s
156 -0.108972 8 H s 31 -0.104123 2 C s
Vector 13 Occ=2.000000D+00 E=-4.966952D-01
MO Center= 8.0D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.190710 3 C px 166 0.182342 9 H s
105 -0.157906 4 Cl pz 93 -0.147218 4 Cl s
61 0.138641 3 C px 92 -0.123710 4 Cl s
38 0.116466 2 C pz 104 0.114817 4 Cl py
165 0.112232 9 H s 9 0.105164 1 C pz
Vector 14 Occ=2.000000D+00 E=-4.725071D-01
MO Center= -3.5D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.231471 3 C s 36 0.177123 2 C px
67 0.172965 3 C pz 156 -0.164774 8 H s
7 -0.162962 1 C px 103 0.151060 4 Cl px
126 0.129043 5 H s 66 -0.125766 3 C py
32 0.121825 2 C px 63 0.121584 3 C pz
Vector 15 Occ=2.000000D+00 E=-4.533906D-01
MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.211170 1 C py 136 0.184263 6 H s
146 -0.184263 7 H s 9 0.153547 1 C pz
4 0.145114 1 C py 12 0.123944 1 C py
135 0.121271 6 H s 145 -0.121271 7 H s
37 0.120395 2 C py 5 0.105516 1 C pz
Vector 16 Occ=2.000000D+00 E=-4.077365D-01
MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.201337 5 H s 9 0.195762 1 C pz
8 -0.142343 1 C py 65 -0.142630 3 C px
5 0.136226 1 C pz 125 -0.129532 5 H s
136 0.125354 6 H s 146 0.125354 7 H s
166 -0.125740 9 H s 13 0.120903 1 C pz
Vector 17 Occ=2.000000D+00 E=-3.897037D-01
MO Center= 1.7D-01, 3.5D-01, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.234235 4 Cl pz 104 -0.170317 4 Cl py
156 -0.160088 8 H s 7 0.158007 1 C px
36 -0.152045 2 C px 65 0.150082 3 C px
96 -0.150217 4 Cl pz 14 0.137548 1 C s
166 0.135158 9 H s 102 0.111057 4 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.607118D-01
MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.369555 4 Cl py 105 0.268712 4 Cl pz
95 -0.222413 4 Cl py 107 0.212577 4 Cl py
96 -0.161722 4 Cl pz 101 0.162392 4 Cl py
108 0.154569 4 Cl pz 102 0.118079 4 Cl pz
37 0.114215 2 C py 8 -0.104998 1 C py
Vector 19 Occ=2.000000D+00 E=-3.233410D-01
MO Center= 5.1D-01, -5.3D-01, 7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.623431 3 C s 103 0.500409 4 Cl px
106 0.330565 4 Cl px 14 -0.311122 1 C s
94 -0.304045 4 Cl px 44 -0.263868 2 C px
43 -0.241425 2 C s 100 0.226467 4 Cl px
46 0.205836 2 C pz 105 -0.192463 4 Cl pz
Vector 20 Occ=2.000000D+00 E=-2.700125D-01
MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.262448 4 Cl py 66 -0.215649 3 C py
105 0.190832 4 Cl pz 107 0.189066 4 Cl py
70 -0.187041 3 C py 37 -0.175721 2 C py
67 -0.156803 3 C pz 95 -0.155433 4 Cl py
41 -0.145339 2 C py 62 -0.138333 3 C py
Vector 21 Occ=0.000000D+00 E=-7.435567D-03
MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.689933 2 C py 74 -0.604724 3 C py
46 0.501678 2 C pz 138 -0.479103 6 H s
148 0.479107 7 H s 75 -0.439700 3 C pz
41 0.362964 2 C py 70 -0.285926 3 C py
42 0.263919 2 C pz 37 0.240800 2 C py
Vector 22 Occ=0.000000D+00 E=-3.360779D-04
MO Center= -1.4D+00, 7.0D-01, -9.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.343241 1 C s 43 -4.167421 2 C s
72 1.853842 3 C s 158 -1.302774 8 H s
128 -1.194800 5 H s 44 1.125240 2 C px
138 -1.022350 6 H s 148 -1.022347 7 H s
15 0.579024 1 C px 168 -0.559617 9 H s
Vector 23 Occ=0.000000D+00 E= 2.215620D-02
MO Center= -8.4D-01, 2.4D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.740372 2 C s 72 -2.575125 3 C s
158 2.408163 8 H s 109 -1.924055 4 Cl s
14 1.602962 1 C s 138 -1.568832 6 H s
148 -1.568832 7 H s 73 1.188233 3 C px
168 -1.046939 9 H s 128 0.810565 5 H s
Vector 24 Occ=0.000000D+00 E= 2.555997D-02
MO Center= 1.2D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.020021 1 C s 168 3.719934 9 H s
72 -3.148800 3 C s 44 3.113511 2 C px
109 -2.151188 4 Cl s 73 -2.066683 3 C px
43 -2.051823 2 C s 128 -1.555402 5 H s
46 1.085363 2 C pz 15 0.906429 1 C px
Vector 25 Occ=0.000000D+00 E= 3.434617D-02
MO Center= 3.6D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.027632 1 C s 109 -7.320586 4 Cl s
44 6.337807 2 C px 43 -5.668269 2 C s
46 4.534960 2 C pz 72 4.535857 3 C s
73 -4.085588 3 C px 158 -3.589144 8 H s
45 -3.297480 2 C py 168 2.735904 9 H s
Vector 26 Occ=0.000000D+00 E= 4.795435D-02
MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.469380 6 H s 148 -3.469398 7 H s
16 -1.067151 1 C py 17 -0.775932 1 C pz
45 0.311097 2 C py 46 0.226139 2 C pz
137 -0.212074 6 H s 147 0.212062 7 H s
70 -0.143434 3 C py 41 0.114502 2 C py
Vector 27 Occ=0.000000D+00 E= 5.652935D-02
MO Center= -7.6D-01, 7.8D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.208352 2 C s 14 -6.021838 1 C s
158 -4.513823 8 H s 128 4.093189 5 H s
168 3.755277 9 H s 72 -3.115279 3 C s
15 -1.908322 1 C px 75 -1.704971 3 C pz
73 -1.534313 3 C px 17 1.415319 1 C pz
Vector 28 Occ=0.000000D+00 E= 6.288733D-02
MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.056727 2 C s 72 -15.863367 3 C s
14 -10.929845 1 C s 46 -6.312393 2 C pz
109 5.890776 4 Cl s 45 4.589889 2 C py
73 4.188499 3 C px 15 -3.354719 1 C px
44 -3.130756 2 C px 128 -2.385616 5 H s
Vector 29 Occ=0.000000D+00 E= 8.549227D-02
MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.872782 3 C s 46 5.680683 2 C pz
14 -4.982636 1 C s 109 -4.381029 4 Cl s
45 -4.130552 2 C py 128 -3.536747 5 H s
17 -3.300888 1 C pz 44 -2.796588 2 C px
16 2.400145 1 C py 73 -1.807441 3 C px
Vector 30 Occ=0.000000D+00 E= 8.916306D-02
MO Center= -3.7D-01, 9.5D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.521512 6 H s 148 -2.521533 7 H s
16 -2.036111 1 C py 17 -1.480482 1 C pz
74 -1.201090 3 C py 45 1.164964 2 C py
75 -0.873364 3 C pz 46 0.847013 2 C pz
137 0.751198 6 H s 147 -0.751208 7 H s
Vector 31 Occ=0.000000D+00 E= 9.771194D-02
MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.574189 1 C py 17 1.144627 1 C pz
111 -1.009870 4 Cl py 112 -0.734303 4 Cl pz
138 -0.662794 6 H s 148 0.662801 7 H s
45 -0.529429 2 C py 137 -0.500137 6 H s
147 0.500141 7 H s 107 0.487327 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.095375D-01
MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.116329 1 C s 72 -18.139827 3 C s
44 15.862669 2 C px 43 -9.420182 2 C s
158 -7.622158 8 H s 15 7.575891 1 C px
75 -6.002210 3 C pz 46 -5.402498 2 C pz
168 4.639787 9 H s 74 4.364342 3 C py
Vector 33 Occ=0.000000D+00 E= 1.148789D-01
MO Center= -3.5D-01, 2.0D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.209275 2 C s 72 -27.164320 3 C s
44 8.696125 2 C px 75 -5.871731 3 C pz
128 5.029497 5 H s 46 -4.566979 2 C pz
109 -4.527158 4 Cl s 73 4.340582 3 C px
74 4.269475 3 C py 45 3.320764 2 C py
Vector 34 Occ=0.000000D+00 E= 1.294406D-01
MO Center= -1.7D+00, 1.9D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.171245 1 C s 44 5.582060 2 C px
109 -4.105344 4 Cl s 138 -3.721275 6 H s
148 -3.721363 7 H s 168 -2.239127 9 H s
75 -2.173806 3 C pz 128 -1.785489 5 H s
46 1.643853 2 C pz 74 1.580635 3 C py
Vector 35 Occ=0.000000D+00 E= 1.347912D-01
MO Center= -2.8D-01, 9.3D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.801867 6 H s 148 -4.801844 7 H s
16 -3.998592 1 C py 17 -2.907416 1 C pz
45 1.476480 2 C py 111 -1.435625 4 Cl py
137 1.227752 6 H s 147 -1.227760 7 H s
46 1.073448 2 C pz 112 -1.043903 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.395517D-01
MO Center= -1.4D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.367821 1 C s 72 -13.103038 3 C s
15 5.061547 1 C px 44 3.867733 2 C px
73 2.996322 3 C px 75 -2.620855 3 C pz
46 -2.046323 2 C pz 74 1.905694 3 C py
68 1.591195 3 C s 43 -1.574528 2 C s
Vector 37 Occ=0.000000D+00 E= 1.511666D-01
MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.395719 3 C s 44 -11.426529 2 C px
14 -11.216678 1 C s 43 -10.951140 2 C s
109 9.873504 4 Cl s 168 -7.385564 9 H s
73 6.009237 3 C px 75 5.592117 3 C pz
46 -4.740948 2 C pz 74 -4.066163 3 C py
Vector 38 Occ=0.000000D+00 E= 1.551869D-01
MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.102060 8 H s 44 -5.243793 2 C px
72 -5.001465 3 C s 75 4.638209 3 C pz
43 4.247871 2 C s 74 -3.372535 3 C py
46 -3.162675 2 C pz 14 -3.113007 1 C s
15 -2.366913 1 C px 45 2.299621 2 C py
Vector 39 Occ=0.000000D+00 E= 1.584397D-01
MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.754786 2 C py 46 3.457728 2 C pz
74 -2.068304 3 C py 75 -1.503936 3 C pz
111 -1.482952 4 Cl py 16 -1.242302 1 C py
112 -1.078163 4 Cl pz 138 -1.015606 6 H s
148 1.015679 7 H s 17 -0.903521 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.591475D-01
MO Center= -2.9D-01, 3.4D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.398576 3 C px 43 8.400731 2 C s
14 -8.216934 1 C s 44 -7.682844 2 C px
109 7.247081 4 Cl s 72 -7.175504 3 C s
168 -7.207547 9 H s 46 -6.241323 2 C pz
128 6.023062 5 H s 45 4.538503 2 C py
Vector 41 Occ=0.000000D+00 E= 1.680255D-01
MO Center= -3.8D-01, 5.0D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.831861 2 C s 72 -19.938763 3 C s
128 9.316546 5 H s 158 -9.195478 8 H s
44 8.221933 2 C px 75 -7.423450 3 C pz
46 -6.664413 2 C pz 17 5.656647 1 C pz
74 5.397753 3 C py 45 4.845857 2 C py
Vector 42 Occ=0.000000D+00 E= 1.867328D-01
MO Center= -8.7D-01, 6.8D-01, -9.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.729726 3 C s 43 -25.186987 2 C s
46 7.833140 2 C pz 44 -7.133365 2 C px
45 -5.695650 2 C py 75 4.141090 3 C pz
128 -3.491704 5 H s 74 -3.011083 3 C py
168 -2.377563 9 H s 157 -2.254201 8 H s
Vector 43 Occ=0.000000D+00 E= 1.911700D-01
MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.026877 6 H s 148 -4.026853 7 H s
16 -2.258897 1 C py 45 2.101883 2 C py
137 -2.035901 6 H s 147 2.035906 7 H s
17 -1.642390 1 C pz 46 1.527678 2 C pz
12 1.477269 1 C py 13 1.074178 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.027780D-01
MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -60.795031 2 C s 14 56.623472 1 C s
72 30.623677 3 C s 44 24.963695 2 C px
109 -22.387382 4 Cl s 46 16.850656 2 C pz
15 13.037390 1 C px 45 -12.252449 2 C py
73 -11.448323 3 C px 158 -5.452792 8 H s
Vector 45 Occ=0.000000D+00 E= 2.228247D-01
MO Center= 4.1D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 99.099800 3 C s 14 -68.308691 1 C s
44 -45.456481 2 C px 46 28.928231 2 C pz
43 -28.511418 2 C s 45 -21.034368 2 C py
75 17.427589 3 C pz 15 -16.840095 1 C px
74 -12.672000 3 C py 73 -10.033651 3 C px
Vector 46 Occ=0.000000D+00 E= 2.370231D-01
MO Center= 1.8D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 66.782611 3 C s 43 -45.670592 2 C s
44 -32.341070 2 C px 14 -27.816858 1 C s
75 13.895390 3 C pz 109 13.714097 4 Cl s
46 10.201056 2 C pz 74 -10.103657 3 C py
15 -8.004146 1 C px 45 -7.417421 2 C py
Vector 47 Occ=0.000000D+00 E= 2.456807D-01
MO Center= -7.4D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.830500 2 C s 109 -20.204004 4 Cl s
72 -10.104722 3 C s 44 5.383086 2 C px
112 4.627083 4 Cl pz 73 4.197462 3 C px
158 3.994570 8 H s 93 3.722158 4 Cl s
46 3.642831 2 C pz 168 -3.465684 9 H s
Vector 48 Occ=0.000000D+00 E= 2.987006D-01
MO Center= -1.4D+00, 2.7D-02, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.266247 1 C s 109 -11.435447 4 Cl s
10 5.971401 1 C s 46 5.851148 2 C pz
137 -5.318391 6 H s 147 -5.318395 7 H s
72 5.128284 3 C s 39 -4.283947 2 C s
45 -4.254521 2 C py 127 -3.601005 5 H s
Vector 49 Occ=0.000000D+00 E= 3.399799D-01
MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.894944 1 C s 44 12.950213 2 C px
109 -9.037151 4 Cl s 43 -8.867965 2 C s
73 -8.626249 3 C px 46 5.707782 2 C pz
10 5.164235 1 C s 168 4.438992 9 H s
45 -4.150265 2 C py 40 4.066754 2 C px
Vector 50 Occ=0.000000D+00 E= 3.569372D-01
MO Center= 2.2D-01, 7.0D-01, -9.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.157561 1 C s 44 24.116482 2 C px
109 -12.440514 4 Cl s 72 -10.269823 3 C s
39 -9.199727 2 C s 73 -9.160408 3 C px
75 -9.047948 3 C pz 158 -8.965693 8 H s
68 6.879414 3 C s 74 6.578975 3 C py
Vector 51 Occ=0.000000D+00 E= 4.126450D-01
MO Center= -3.7D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.698202 1 C py 137 -1.551322 6 H s
147 1.551272 7 H s 17 1.234773 1 C pz
138 -1.150862 6 H s 148 1.150843 7 H s
136 0.692878 6 H s 146 -0.692877 7 H s
45 -0.594185 2 C py 120 0.499946 4 Cl dxy
Vector 52 Occ=0.000000D+00 E= 4.155654D-01
MO Center= 9.9D-02, 2.1D-01, -2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.739044 3 C s 14 -24.025717 1 C s
44 -17.475221 2 C px 43 -9.907600 2 C s
68 9.741525 3 C s 46 9.450075 2 C pz
45 -6.871355 2 C py 10 -5.578697 1 C s
75 3.999805 3 C pz 15 -3.488693 1 C px
Vector 53 Occ=0.000000D+00 E= 4.191319D-01
MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.105544 3 C s 43 -6.560846 2 C s
44 -5.291323 2 C px 73 4.497712 3 C px
158 4.517126 8 H s 168 -4.407966 9 H s
93 -4.187016 4 Cl s 75 4.116906 3 C pz
46 3.440396 2 C pz 10 3.418796 1 C s
Vector 54 Occ=0.000000D+00 E= 4.312451D-01
MO Center= -1.1D+00, -2.1D-01, 2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.774820 2 C s 72 -22.690480 3 C s
14 -14.277241 1 C s 46 -8.050058 2 C pz
39 -5.961420 2 C s 45 5.853390 2 C py
73 5.737951 3 C px 109 5.663170 4 Cl s
44 -2.584823 2 C px 35 2.460417 2 C s
Vector 55 Occ=0.000000D+00 E= 4.481413D-01
MO Center= -9.8D-01, 3.7D-02, -5.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.095571 1 C py 17 1.523680 1 C pz
138 -1.447801 6 H s 148 1.447846 7 H s
137 -1.344582 6 H s 147 1.344593 7 H s
45 -1.123775 2 C py 46 -0.817150 2 C pz
136 0.685905 6 H s 146 -0.685921 7 H s
Vector 56 Occ=0.000000D+00 E= 4.512615D-01
MO Center= 2.6D-01, -3.8D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.036664 4 Cl py 111 -0.953083 4 Cl py
108 0.753770 4 Cl pz 112 -0.692993 4 Cl pz
45 0.593859 2 C py 136 0.517660 6 H s
146 -0.517653 7 H s 120 0.495669 4 Cl dxy
46 0.431904 2 C pz 12 -0.417303 1 C py
Vector 57 Occ=0.000000D+00 E= 4.516601D-01
MO Center= -3.4D-01, 2.1D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.560493 2 C s 14 14.292689 1 C s
10 9.843597 1 C s 44 5.551698 2 C px
46 4.144848 2 C pz 109 -3.956891 4 Cl s
72 3.289575 3 C s 45 -3.013814 2 C py
6 -2.986705 1 C s 128 -2.897809 5 H s
Vector 58 Occ=0.000000D+00 E= 4.771533D-01
MO Center= -1.2D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.741810 1 C s 43 -11.765382 2 C s
44 10.885078 2 C px 39 8.441943 2 C s
72 -6.486743 3 C s 10 -6.415032 1 C s
109 -5.910983 4 Cl s 15 4.653213 1 C px
35 -2.794618 2 C s 6 2.218537 1 C s
Vector 59 Occ=0.000000D+00 E= 4.842872D-01
MO Center= 3.6D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.353703 4 Cl py 108 0.984331 4 Cl pz
137 0.827507 6 H s 147 -0.827494 7 H s
111 -0.783410 4 Cl py 104 -0.646146 4 Cl py
112 -0.569630 4 Cl pz 105 -0.469831 4 Cl pz
70 0.407578 3 C py 12 -0.396205 1 C py
Vector 60 Occ=0.000000D+00 E= 4.897948D-01
MO Center= 4.3D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.310482 2 C s 72 -12.500731 3 C s
14 -6.813415 1 C s 109 -5.741436 4 Cl s
168 4.970940 9 H s 73 -3.840940 3 C px
44 3.322000 2 C px 39 2.904354 2 C s
75 -2.642240 3 C pz 167 2.509864 9 H s
Vector 61 Occ=0.000000D+00 E= 5.115770D-01
MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.588052 1 C s 43 -7.707190 2 C s
44 7.060376 2 C px 15 3.474989 1 C px
10 3.171462 1 C s 158 -3.129691 8 H s
68 -3.097712 3 C s 128 2.783855 5 H s
109 -2.749781 4 Cl s 167 -1.882403 9 H s
Vector 62 Occ=0.000000D+00 E= 5.365391D-01
MO Center= -5.5D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -27.044872 3 C s 43 25.272702 2 C s
14 -10.100548 1 C s 109 10.019496 4 Cl s
46 -9.930897 2 C pz 39 -8.786525 2 C s
45 7.221002 2 C py 73 5.017786 3 C px
68 4.020318 3 C s 128 3.968374 5 H s
Vector 63 Occ=0.000000D+00 E= 5.464324D-01
MO Center= 4.1D-01, 9.3D-01, -1.3D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.721261 2 C s 14 -15.466325 1 C s
68 -10.887931 3 C s 44 -6.385993 2 C px
10 -5.947654 1 C s 72 -4.734188 3 C s
15 -3.962351 1 C px 64 3.857448 3 C s
73 3.806791 3 C px 46 -3.421224 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.464330D-01
MO Center= -1.2D-01, 4.8D-01, -6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.911586 2 C py 16 -0.808052 1 C py
148 -0.797191 7 H s 138 0.770829 6 H s
12 0.758834 1 C py 43 0.658586 2 C s
70 -0.620296 3 C py 111 -0.605012 4 Cl py
13 0.564389 1 C pz 17 -0.541503 1 C pz
Vector 65 Occ=0.000000D+00 E= 5.603953D-01
MO Center= -1.3D+00, 1.6D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.978248 6 H s 148 -2.978301 7 H s
12 2.774945 1 C py 137 -2.221764 6 H s
147 2.221853 7 H s 13 2.017732 1 C pz
16 -1.580413 1 C py 17 -1.149213 1 C pz
136 -0.919570 6 H s 146 0.919586 7 H s
Vector 66 Occ=0.000000D+00 E= 5.711173D-01
MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.467767 1 C s 39 8.072801 2 C s
44 7.650800 2 C px 68 -6.670981 3 C s
10 6.302798 1 C s 43 -5.424228 2 C s
15 4.331142 1 C px 109 -3.615099 4 Cl s
72 -3.002779 3 C s 11 -2.934591 1 C px
Vector 67 Occ=0.000000D+00 E= 5.833852D-01
MO Center= -9.5D-01, 5.6D-01, -7.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.325430 3 C s 43 -25.661109 2 C s
46 9.445399 2 C pz 10 9.164126 1 C s
45 -6.867964 2 C py 14 6.146587 1 C s
109 -5.702376 4 Cl s 127 -4.805172 5 H s
73 -3.952571 3 C px 75 3.268746 3 C pz
Vector 68 Occ=0.000000D+00 E= 5.935696D-01
MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.320792 3 C py 138 -1.100102 6 H s
148 1.100100 7 H s 71 0.960360 3 C pz
74 -0.903609 3 C py 16 0.730717 1 C py
41 -0.730481 2 C py 75 -0.657056 3 C pz
45 0.594971 2 C py 17 0.531345 1 C pz
Vector 69 Occ=0.000000D+00 E= 6.285330D-01
MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.552555 1 C py 137 -1.325419 6 H s
147 1.325301 7 H s 45 -1.153592 2 C py
13 1.128923 1 C pz 46 -0.838767 2 C pz
138 0.813613 6 H s 148 -0.813643 7 H s
41 0.654467 2 C py 136 -0.631151 6 H s
Vector 70 Occ=0.000000D+00 E= 6.329800D-01
MO Center= -6.2D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.065311 4 Cl s 93 -7.262320 4 Cl s
10 6.491460 1 C s 44 -5.381008 2 C px
39 -4.822709 2 C s 46 -3.874353 2 C pz
72 -3.607548 3 C s 137 -2.930741 6 H s
147 -2.930774 7 H s 45 2.817144 2 C py
Vector 71 Occ=0.000000D+00 E= 6.520620D-01
MO Center= -5.0D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.236877 4 Cl s 10 -12.388055 1 C s
39 12.419435 2 C s 14 -10.717872 1 C s
93 -9.381000 4 Cl s 43 -7.024052 2 C s
46 -7.038520 2 C pz 45 5.117853 2 C py
137 3.730788 6 H s 147 3.730825 7 H s
Vector 72 Occ=0.000000D+00 E= 6.794778D-01
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.033398 1 C s 44 20.888360 2 C px
109 -15.680624 4 Cl s 43 -14.500743 2 C s
73 -12.562265 3 C px 46 9.417230 2 C pz
10 9.018326 1 C s 45 -6.847698 2 C py
167 6.502133 9 H s 158 -6.446055 8 H s
Vector 73 Occ=0.000000D+00 E= 6.800262D-01
MO Center= 6.0D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.784132 2 C py 41 1.734417 2 C py
12 -1.559172 1 C py 46 -1.298310 2 C pz
42 1.261069 2 C pz 13 -1.133591 1 C pz
16 1.003101 1 C py 17 0.729531 1 C pz
138 -0.712390 6 H s 148 0.712457 7 H s
Vector 74 Occ=0.000000D+00 E= 7.208335D-01
MO Center= -4.0D-01, 4.2D-01, -5.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.455772 1 C s 72 -19.736245 3 C s
44 16.743064 2 C px 68 10.131737 3 C s
109 -8.127453 4 Cl s 15 6.825461 1 C px
10 -6.434709 1 C s 39 -5.484370 2 C s
75 -5.510549 3 C pz 40 -4.783081 2 C px
Vector 75 Occ=0.000000D+00 E= 7.386199D-01
MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.269212 2 C s 72 -19.430179 3 C s
39 -17.392924 2 C s 68 12.928606 3 C s
14 -5.469371 1 C s 75 -4.604997 3 C pz
71 4.500536 3 C pz 46 -4.432430 2 C pz
10 4.402070 1 C s 42 4.360839 2 C pz
Vector 76 Occ=0.000000D+00 E= 7.771307D-01
MO Center= -4.1D-01, 2.9D-02, -3.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.532496 3 C s 43 -10.713899 2 C s
39 8.800945 2 C s 44 -6.935567 2 C px
10 -6.063485 1 C s 68 -4.453375 3 C s
69 3.460453 3 C px 109 2.929017 4 Cl s
14 -2.534211 1 C s 75 2.327670 3 C pz
Vector 77 Occ=0.000000D+00 E= 8.130791D-01
MO Center= -2.1D-01, -1.3D-02, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.912126 1 C s 72 -15.923494 3 C s
44 10.993700 2 C px 10 -7.012410 1 C s
68 4.777047 3 C s 15 4.557740 1 C px
46 -3.919269 2 C pz 40 -3.876417 2 C px
75 -3.566901 3 C pz 42 3.404068 2 C pz
Vector 78 Occ=0.000000D+00 E= 8.520156D-01
MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.752679 2 C py 154 0.709596 7 H pz
143 0.633230 6 H py 42 0.547292 2 C pz
45 -0.464578 2 C py 83 0.445618 3 C dxy
133 -0.411707 5 H py 70 -0.379134 3 C py
144 -0.347753 6 H pz 46 -0.337812 2 C pz
Vector 79 Occ=0.000000D+00 E= 8.993930D-01
MO Center= 4.5D-01, 7.2D-01, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.805202 1 C s 40 -5.232787 2 C px
68 4.675194 3 C s 72 -4.497777 3 C s
69 3.522987 3 C px 93 -3.064164 4 Cl s
44 2.882973 2 C px 71 2.838119 3 C pz
166 -2.205896 9 H s 70 -2.063660 3 C py
Vector 80 Occ=0.000000D+00 E= 9.138538D-01
MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.555270 4 Cl py 25 0.547786 1 C dxy
83 -0.548039 3 C dxy 133 -0.527000 5 H py
41 -0.521324 2 C py 136 0.519101 6 H s
146 -0.519104 7 H s 137 -0.515937 6 H s
147 0.515948 7 H s 173 0.417150 9 H py
Vector 81 Occ=0.000000D+00 E= 9.361026D-01
MO Center= 1.5D-01, 5.4D-01, -7.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.718663 3 C s 10 10.549479 1 C s
43 -8.616518 2 C s 40 8.013804 2 C px
46 5.031428 2 C pz 44 -4.788073 2 C px
68 -4.428241 3 C s 45 -3.658455 2 C py
11 3.522564 1 C px 14 -3.354633 1 C s
Vector 82 Occ=0.000000D+00 E= 9.416613D-01
MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.716068 2 C py 70 -1.293611 3 C py
42 1.247737 2 C pz 71 -0.940630 3 C pz
12 -0.792253 1 C py 13 -0.576062 1 C pz
173 0.530653 9 H py 45 -0.502012 2 C py
85 0.460085 3 C dyy 87 -0.460085 3 C dzz
Vector 83 Occ=0.000000D+00 E= 9.549019D-01
MO Center= 1.7D-01, -9.5D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.955122 4 Cl s 10 -8.358100 1 C s
14 -6.171811 1 C s 42 -5.948304 2 C pz
40 -4.915436 2 C px 68 -4.679574 3 C s
43 4.539226 2 C s 41 4.325139 2 C py
92 -4.015944 4 Cl s 69 3.722175 3 C px
Vector 84 Occ=0.000000D+00 E= 1.011001D+00
MO Center= 1.2D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.927600 8 H py 70 0.914219 3 C py
136 -0.817624 6 H s 146 0.817624 7 H s
12 0.776877 1 C py 164 -0.674477 8 H pz
71 0.664739 3 C pz 173 -0.618346 9 H py
13 0.564885 1 C pz 27 -0.543470 1 C dyy
Vector 85 Occ=0.000000D+00 E= 1.027697D+00
MO Center= -2.4D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.436124 3 C s 39 -8.309541 2 C s
68 4.797247 3 C s 42 3.523052 2 C pz
43 -3.284615 2 C s 46 3.076720 2 C pz
10 2.643822 1 C s 41 -2.561693 2 C py
109 -2.485126 4 Cl s 69 -2.329542 3 C px
Vector 86 Occ=0.000000D+00 E= 1.094173D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.798390 1 C s 72 -6.871594 3 C s
39 -6.557274 2 C s 14 5.727100 1 C s
44 3.504819 2 C px 43 3.108579 2 C s
40 3.014753 2 C px 126 2.280110 5 H s
35 2.097192 2 C s 6 -2.056563 1 C s
Vector 87 Occ=0.000000D+00 E= 1.108078D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.248316 1 C py 136 -1.943334 6 H s
146 1.943345 7 H s 13 1.634774 1 C pz
16 -1.212125 1 C py 41 -1.093046 2 C py
83 -1.008906 3 C dxy 138 1.004916 6 H s
148 -1.004922 7 H s 17 -0.881341 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.118518D+00
MO Center= -9.4D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.189953 3 C s 43 -11.686868 2 C s
39 5.622543 2 C s 46 5.481972 2 C pz
44 -4.342541 2 C px 45 -3.986061 2 C py
68 3.503100 3 C s 10 -3.222720 1 C s
42 -3.002358 2 C pz 13 2.934893 1 C pz
Vector 89 Occ=0.000000D+00 E= 1.164055D+00
MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.237530 1 C py 13 1.626965 1 C pz
25 1.220050 1 C dxy 83 1.157065 3 C dxy
137 -0.942680 6 H s 147 0.942679 7 H s
26 0.887141 1 C dxz 41 -0.862529 2 C py
84 0.841327 3 C dxz 54 0.818582 2 C dxy
Vector 90 Occ=0.000000D+00 E= 1.180718D+00
MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.295733 1 C s 43 -12.846958 2 C s
10 7.624359 1 C s 44 7.329989 2 C px
109 -3.875666 4 Cl s 72 3.527347 3 C s
11 2.804504 1 C px 15 2.743702 1 C px
39 -2.408095 2 C s 35 -2.381049 2 C s
Vector 91 Occ=0.000000D+00 E= 1.223276D+00
MO Center= -7.7D-01, 4.1D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.675192 3 C s 39 -4.716549 2 C s
109 -4.097529 4 Cl s 72 3.685206 3 C s
46 3.568462 2 C pz 64 -3.242531 3 C s
43 -2.745862 2 C s 82 -2.669819 3 C dxx
45 -2.594713 2 C py 14 2.502140 1 C s
Vector 92 Occ=0.000000D+00 E= 1.239534D+00
MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.522256 1 C py 54 1.321161 2 C dxy
13 1.106860 1 C pz 25 -1.005803 1 C dxy
55 0.960638 2 C dxz 85 0.964115 3 C dyy
87 -0.964113 3 C dzz 136 -0.853634 6 H s
146 0.853651 7 H s 56 0.745245 2 C dyy
Vector 93 Occ=0.000000D+00 E= 1.257316D+00
MO Center= -1.4D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.699108 1 C s 43 -6.273553 2 C s
93 -4.606711 4 Cl s 44 2.754363 2 C px
42 2.524635 2 C pz 39 2.489899 2 C s
11 2.402436 1 C px 72 2.311302 3 C s
35 -2.244219 2 C s 40 -1.970491 2 C px
Vector 94 Occ=0.000000D+00 E= 1.273585D+00
MO Center= -3.9D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.669071 3 C s 69 -4.339832 3 C px
39 -3.685159 2 C s 64 -3.493425 3 C s
10 -3.390376 1 C s 42 3.315627 2 C pz
93 -2.849814 4 Cl s 44 2.467336 2 C px
85 -2.455462 3 C dyy 41 -2.410868 2 C py
Vector 95 Occ=0.000000D+00 E= 1.314393D+00
MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.809404 3 C s 43 -11.137213 2 C s
10 10.167988 1 C s 40 7.308018 2 C px
14 6.294011 1 C s 68 -6.086401 3 C s
109 -5.756349 4 Cl s 46 5.713333 2 C pz
73 -5.090425 3 C px 11 4.213304 1 C px
Vector 96 Occ=0.000000D+00 E= 1.365404D+00
MO Center= -5.1D-01, 3.1D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.719598 3 C dxy 12 1.621654 1 C py
137 -1.370300 6 H s 147 1.370291 7 H s
84 -1.250353 3 C dxz 13 1.179141 1 C pz
54 1.019584 2 C dxy 56 -0.911814 2 C dyy
58 0.911843 2 C dzz 144 0.871676 6 H pz
Vector 97 Occ=0.000000D+00 E= 1.393629D+00
MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.869527 2 C s 43 -17.671632 2 C s
72 13.104004 3 C s 68 -5.943534 3 C s
35 -3.726981 2 C s 56 -3.466542 2 C dyy
58 -3.177466 2 C dzz 46 2.724413 2 C pz
11 -2.673430 1 C px 24 -2.615626 1 C dxx
Vector 98 Occ=0.000000D+00 E= 1.425095D+00
MO Center= -7.7D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.858063 3 C s 43 -7.193644 2 C s
44 -6.040899 2 C px 14 -5.281324 1 C s
39 4.456137 2 C s 109 3.526543 4 Cl s
42 -3.303031 2 C pz 126 -3.142684 5 H s
69 2.886316 3 C px 75 2.812128 3 C pz
Vector 99 Occ=0.000000D+00 E= 1.443438D+00
MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.093179 2 C s 39 -12.139463 2 C s
14 -9.616125 1 C s 68 7.870104 3 C s
72 -7.675362 3 C s 44 -3.910640 2 C px
71 3.796763 3 C pz 157 3.451997 8 H s
73 3.353827 3 C px 40 -2.888982 2 C px
Vector 100 Occ=0.000000D+00 E= 1.446652D+00
MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.875562 6 H s 146 -2.875496 7 H s
27 2.155601 1 C dyy 29 -2.155589 1 C dzz
12 -2.054041 1 C py 13 -1.493590 1 C pz
28 -1.397287 1 C dyz 138 -1.403296 6 H s
148 1.403255 7 H s 8 -1.210884 1 C py
Vector 101 Occ=0.000000D+00 E= 1.468523D+00
MO Center= -4.6D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.933593 1 C s 14 11.197617 1 C s
44 8.109479 2 C px 6 -5.857736 1 C s
68 5.032671 3 C s 27 -4.647789 1 C dyy
43 -4.610346 2 C s 24 -4.444665 1 C dxx
29 -4.442267 1 C dzz 109 -4.375054 4 Cl s
Vector 102 Occ=0.000000D+00 E= 1.484031D+00
MO Center= -5.9D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.304166 1 C s 68 -6.667451 3 C s
44 6.469609 2 C px 109 -3.905127 4 Cl s
43 -3.841833 2 C s 73 -3.529496 3 C px
158 -3.536794 8 H s 87 2.920232 3 C dzz
126 -2.850547 5 H s 167 2.762743 9 H s
Vector 103 Occ=0.000000D+00 E= 1.507529D+00
MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.588158 1 C dxy 26 2.609063 1 C dxz
136 2.457934 6 H s 146 -2.457952 7 H s
54 2.117064 2 C dxy 153 -1.697986 7 H py
144 -1.671297 6 H pz 12 -1.617213 1 C py
55 1.539393 2 C dxz 137 1.506592 6 H s
Vector 104 Occ=0.000000D+00 E= 1.512960D+00
MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.191318 3 C s 39 -9.788046 2 C s
14 5.897594 1 C s 72 -5.562544 3 C s
44 3.791167 2 C px 10 3.508965 1 C s
157 -2.435641 8 H s 86 -2.153601 3 C dyz
75 -2.032591 3 C pz 156 -2.018221 8 H s
Vector 105 Occ=0.000000D+00 E= 1.568890D+00
MO Center= -4.4D-01, 5.7D-01, -7.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.576744 3 C s 10 6.696158 1 C s
44 -5.863566 2 C px 43 -3.920894 2 C s
14 -3.880692 1 C s 166 -3.609563 9 H s
69 2.693865 3 C px 156 2.669031 8 H s
167 -2.616251 9 H s 82 2.377910 3 C dxx
Vector 106 Occ=0.000000D+00 E= 1.606058D+00
MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.544213 1 C s 6 5.321163 1 C s
43 -4.829677 2 C s 136 -3.505145 6 H s
146 -3.505137 7 H s 27 3.243982 1 C dyy
29 3.186438 1 C dzz 137 -3.051899 6 H s
147 -3.051894 7 H s 39 2.999491 2 C s
Vector 107 Occ=0.000000D+00 E= 1.698409D+00
MO Center= -6.2D-01, 9.0D-02, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.358517 1 C s 10 -6.535422 1 C s
44 5.086349 2 C px 43 -4.900770 2 C s
6 3.978461 1 C s 39 3.913803 2 C s
126 -3.831248 5 H s 93 3.411564 4 Cl s
109 -3.319602 4 Cl s 55 3.293227 2 C dxz
Vector 108 Occ=0.000000D+00 E= 1.815828D+00
MO Center= 6.9D-01, -4.1D-01, 5.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.242540 4 Cl s 109 -12.494386 4 Cl s
14 12.291307 1 C s 44 6.503576 2 C px
43 -6.190011 2 C s 46 5.533126 2 C pz
72 5.236827 3 C s 119 -4.741903 4 Cl dxx
124 -4.619470 4 Cl dzz 122 -4.518864 4 Cl dyy
Vector 109 Occ=0.000000D+00 E= 1.853793D+00
MO Center= -2.1D-01, 2.3D-01, -3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.291873 4 Cl s 82 5.152914 3 C dxx
166 -4.998414 9 H s 55 -4.313971 2 C dxz
10 -3.917365 1 C s 54 3.136788 2 C dxy
57 2.891224 2 C dyz 26 -2.252381 1 C dxz
58 -2.142406 2 C dzz 86 1.988620 3 C dyz
Vector 110 Occ=0.000000D+00 E= 1.984449D+00
MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.485825 3 C s 93 -6.385852 4 Cl s
156 -6.196225 8 H s 43 -5.690160 2 C s
53 -5.510775 2 C dxx 6 4.949727 1 C s
82 4.907236 3 C dxx 109 4.855864 4 Cl s
87 4.089216 3 C dzz 166 -4.045870 9 H s
Vector 111 Occ=0.000000D+00 E= 2.312809D+00
MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.707217 4 Cl py 101 1.560534 4 Cl py
105 -1.241357 4 Cl pz 102 1.134701 4 Cl pz
107 1.013174 4 Cl py 108 0.736703 4 Cl pz
95 -0.609755 4 Cl py 111 -0.526617 4 Cl py
136 0.521461 6 H s 146 -0.521460 7 H s
Vector 112 Occ=0.000000D+00 E= 2.402482D+00
MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.381846 4 Cl dxy 115 1.004773 4 Cl dxz
120 -0.895577 4 Cl dxy 121 -0.651196 4 Cl dxz
116 0.378536 4 Cl dyy 118 -0.378536 4 Cl dzz
25 0.317198 1 C dxy 54 0.276822 2 C dxy
122 -0.255450 4 Cl dyy 124 0.255449 4 Cl dzz
Vector 113 Occ=0.000000D+00 E= 2.414010D+00
MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.217822 3 C s 14 -7.931040 1 C s
44 -5.672276 2 C px 43 -4.266890 2 C s
46 3.539927 2 C pz 45 -2.573962 2 C py
75 2.294755 3 C pz 15 -2.240152 1 C px
103 -2.076970 4 Cl px 10 1.767334 1 C s
Vector 114 Occ=0.000000D+00 E= 2.445693D+00
MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.204133 2 C s 72 -4.189701 3 C s
10 -3.185341 1 C s 39 3.030683 2 C s
14 -2.407571 1 C s 68 -1.680636 3 C s
46 -1.503830 2 C pz 6 1.314199 1 C s
109 1.228123 4 Cl s 45 1.093471 2 C py
Vector 115 Occ=0.000000D+00 E= 2.510708D+00
MO Center= 6.2D-02, -2.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.851803 4 Cl s 72 3.708847 3 C s
14 2.966379 1 C s 46 2.333125 2 C pz
68 2.327116 3 C s 10 -2.103426 1 C s
40 -2.082847 2 C px 43 -2.063347 2 C s
126 -1.912902 5 H s 45 -1.696468 2 C py
Vector 116 Occ=0.000000D+00 E= 2.532223D+00
MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.823009 4 Cl dyy 118 -0.823008 4 Cl dzz
122 -0.721273 4 Cl dyy 124 0.721271 4 Cl dzz
114 -0.667906 4 Cl dxy 120 0.584370 4 Cl dxy
117 -0.533440 4 Cl dyz 136 0.522399 6 H s
146 -0.522401 7 H s 115 -0.485654 4 Cl dxz
Vector 117 Occ=0.000000D+00 E= 2.590896D+00
MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.103241 2 C s 14 2.829520 1 C s
44 2.791262 2 C px 93 -2.758599 4 Cl s
68 -2.496110 3 C s 72 -2.045882 3 C s
82 1.980084 3 C dxx 166 -1.808939 9 H s
119 1.496409 4 Cl dxx 58 -1.417151 2 C dzz
Vector 118 Occ=0.000000D+00 E= 2.603154D+00
MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.158350 6 H s 146 -2.158341 7 H s
12 -1.222059 1 C py 138 -0.922131 6 H s
148 0.922130 7 H s 135 -0.910901 6 H s
145 0.910899 7 H s 16 0.893125 1 C py
13 -0.888591 1 C pz 153 -0.693784 7 H py
Vector 119 Occ=0.000000D+00 E= 2.750672D+00
MO Center= -1.7D-01, -1.1D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.073550 4 Cl s 126 -3.132054 5 H s
14 -3.113858 1 C s 43 3.080829 2 C s
39 -1.856808 2 C s 6 1.678493 1 C s
121 1.517616 4 Cl dxz 57 1.286384 2 C dyz
92 -1.221317 4 Cl s 42 -1.195660 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.808401D+00
MO Center= -3.6D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.806974 6 H s 146 -1.806974 7 H s
12 -1.066981 1 C py 37 -1.009739 2 C py
25 0.795894 1 C dxy 33 0.795105 2 C py
41 0.797654 2 C py 13 -0.775825 1 C pz
38 -0.734205 2 C pz 45 -0.662665 2 C py
Vector 121 Occ=0.000000D+00 E= 2.842037D+00
MO Center= -2.6D-01, 8.0D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.034404 3 C s 14 -4.808392 1 C s
156 4.561808 8 H s 43 -3.493052 2 C s
82 -2.969226 3 C dxx 44 -2.953472 2 C px
64 -2.851931 3 C s 10 2.655755 1 C s
46 2.558682 2 C pz 166 2.460168 9 H s
Vector 122 Occ=0.000000D+00 E= 2.870616D+00
MO Center= 4.1D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.473178 3 C s 14 6.357931 1 C s
44 3.988462 2 C px 166 -3.058235 9 H s
156 -2.616846 8 H s 109 -2.546838 4 Cl s
68 2.435497 3 C s 43 2.371355 2 C s
39 -2.072068 2 C s 136 2.065271 6 H s
Vector 123 Occ=0.000000D+00 E= 2.910594D+00
MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.091685 3 C py 37 -0.903353 2 C py
62 -0.791317 3 C py 67 0.793790 3 C pz
38 -0.656848 2 C pz 33 0.583954 2 C py
63 -0.575384 3 C pz 83 -0.471354 3 C dxy
34 0.424605 2 C pz 85 -0.367735 3 C dyy
Vector 124 Occ=0.000000D+00 E= 2.963220D+00
MO Center= 2.5D-01, 6.2D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.721620 9 H s 40 3.651781 2 C px
69 -3.491866 3 C px 93 -3.466611 4 Cl s
10 3.000481 1 C s 156 -2.391323 8 H s
42 1.821669 2 C pz 39 -1.649348 2 C s
71 -1.492456 3 C pz 43 1.433496 2 C s
Vector 125 Occ=0.000000D+00 E= 3.025802D+00
MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.301629 1 C s 43 -3.804517 2 C s
136 3.651913 6 H s 146 3.651913 7 H s
6 -3.473622 1 C s 126 3.376691 5 H s
166 3.304106 9 H s 64 -3.232081 3 C s
156 2.406600 8 H s 93 2.344152 4 Cl s
Vector 126 Occ=0.000000D+00 E= 3.141200D+00
MO Center= -2.9D-01, 4.3D-01, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.811438 1 C s 40 2.570935 2 C px
93 -2.386851 4 Cl s 14 1.808005 1 C s
68 -1.760891 3 C s 72 -1.686391 3 C s
71 -1.431104 3 C pz 136 -1.433041 6 H s
146 -1.432935 7 H s 11 1.355520 1 C px
Vector 127 Occ=0.000000D+00 E= 3.145811D+00
MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.851609 6 H s 146 -1.851685 7 H s
12 -1.207675 1 C py 25 0.972647 1 C dxy
13 -0.878115 1 C pz 77 0.765305 3 C dxy
8 -0.723342 1 C py 26 0.707233 1 C dxz
19 -0.560321 1 C dxy 78 0.556441 3 C dxz
Vector 128 Occ=0.000000D+00 E= 3.173318D+00
MO Center= -7.3D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.304156 2 C s 72 -3.556612 3 C s
39 -2.557433 2 C s 64 2.450596 3 C s
14 -2.154623 1 C s 68 -1.775265 3 C s
46 -1.605062 2 C pz 87 1.592275 3 C dzz
85 1.424394 3 C dyy 93 1.415887 4 Cl s
Vector 129 Occ=0.000000D+00 E= 3.178783D+00
MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.842355 6 H s 146 -0.842419 7 H s
48 -0.584111 2 C dxy 79 0.559268 3 C dyy
81 -0.559270 3 C dzz 37 0.498581 2 C py
49 -0.424735 2 C dxz 38 0.362535 2 C pz
80 -0.362510 3 C dyz 135 -0.358272 6 H s
Vector 130 Occ=0.000000D+00 E= 3.229992D+00
MO Center= -4.9D-01, 4.9D-01, -6.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.925201 3 C dxy 25 0.920534 1 C dxy
19 -0.749970 1 C dxy 78 -0.672732 3 C dxz
26 0.669344 1 C dxz 136 0.631882 6 H s
146 -0.631859 7 H s 20 -0.545325 1 C dxz
83 0.510335 3 C dxy 27 0.417705 1 C dyy
Vector 131 Occ=0.000000D+00 E= 3.260419D+00
MO Center= -3.8D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.191933 2 C s 68 -3.895832 3 C s
14 -3.619868 1 C s 72 -2.777168 3 C s
126 -2.385598 5 H s 82 2.018111 3 C dxx
64 1.846981 3 C s 57 1.412841 2 C dyz
6 1.377744 1 C s 46 -1.342593 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.277679D+00
MO Center= -4.5D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.870701 1 C s 68 2.826442 3 C s
43 -2.555361 2 C s 10 2.538667 1 C s
93 -2.207605 4 Cl s 44 2.162486 2 C px
42 2.042961 2 C pz 40 1.953153 2 C px
69 -1.847521 3 C px 39 -1.754574 2 C s
Vector 133 Occ=0.000000D+00 E= 3.405540D+00
MO Center= -7.3D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.412762 1 C s 72 6.818981 3 C s
43 -5.852416 2 C s 40 5.423989 2 C px
109 -3.111024 4 Cl s 14 3.061307 1 C s
46 3.028433 2 C pz 11 2.999273 1 C px
68 -2.574685 3 C s 45 -2.202045 2 C py
Vector 134 Occ=0.000000D+00 E= 3.466531D+00
MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.053637 1 C dxy 8 1.015520 1 C py
26 -0.766126 1 C dxz 9 0.738413 1 C pz
48 -0.662942 2 C dxy 19 0.601161 1 C dxy
144 0.600508 6 H pz 136 -0.594214 6 H s
146 0.594209 7 H s 153 0.594911 7 H py
Vector 135 Occ=0.000000D+00 E= 3.504504D+00
MO Center= -2.1D-01, 5.5D-01, -7.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.627201 3 C s 44 -3.206679 2 C px
14 -2.920629 1 C s 68 -2.817760 3 C s
166 -2.538692 9 H s 69 2.087851 3 C px
64 1.959215 3 C s 65 1.887857 3 C px
6 -1.807461 1 C s 136 1.725818 6 H s
Vector 136 Occ=0.000000D+00 E= 3.507944D+00
MO Center= -8.8D-01, 4.1D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.730365 3 C s 10 4.640792 1 C s
43 -3.877801 2 C s 68 -3.088667 3 C s
40 2.806632 2 C px 6 -2.708974 1 C s
11 2.655051 1 C px 42 -1.930555 2 C pz
29 -1.911909 1 C dzz 46 1.888753 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.564452D+00
MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.609359 2 C dxy 12 1.503241 1 C py
25 1.205843 1 C dxy 55 1.170201 2 C dxz
13 1.093046 1 C pz 136 -1.091831 6 H s
146 1.091828 7 H s 48 -0.906786 2 C dxy
26 0.876798 1 C dxz 19 -0.757118 1 C dxy
Vector 138 Occ=0.000000D+00 E= 3.573239D+00
MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.329535 1 C s 72 -3.230732 3 C s
126 3.132515 5 H s 156 -3.140967 8 H s
64 2.798516 3 C s 44 2.519754 2 C px
9 2.033763 1 C pz 10 1.971819 1 C s
43 1.979014 2 C s 109 -1.980839 4 Cl s
Vector 139 Occ=0.000000D+00 E= 3.614544D+00
MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.922776 2 C s 68 -4.425186 3 C s
43 -4.219973 2 C s 72 3.017492 3 C s
42 -2.975751 2 C pz 53 2.609486 2 C dxx
6 -2.506286 1 C s 10 -2.402612 1 C s
24 -2.191241 1 C dxx 69 2.183014 3 C px
Vector 140 Occ=0.000000D+00 E= 3.621747D+00
MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.173622 6 H s 146 -3.173570 7 H s
8 -2.577434 1 C py 9 -1.874125 1 C pz
12 -1.882271 1 C py 13 -1.368642 1 C pz
153 -1.346286 7 H py 27 1.320188 1 C dyy
29 -1.320219 1 C dzz 144 -1.297141 6 H pz
Vector 141 Occ=0.000000D+00 E= 3.672698D+00
MO Center= -4.4D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -4.788391 8 H s 64 4.547289 3 C s
43 3.305017 2 C s 72 -3.183733 3 C s
166 -3.001180 9 H s 82 2.734887 3 C dxx
87 2.552375 3 C dzz 86 -2.342921 3 C dyz
126 -2.134568 5 H s 53 -2.093374 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.689544D+00
MO Center= 2.3D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.981599 2 C dxy 48 -0.760650 2 C dxy
56 0.740995 2 C dyy 58 -0.740994 2 C dzz
55 0.713740 2 C dxz 70 -0.668866 3 C py
50 -0.628868 2 C dyy 52 0.628869 2 C dzz
49 -0.553085 2 C dxz 25 0.541102 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.790001D+00
MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.050320 2 C s 14 3.005008 1 C s
84 -2.654946 3 C dxz 156 2.570904 8 H s
72 1.971543 3 C s 83 1.930472 3 C dxy
67 1.716028 3 C pz 55 1.544639 2 C dxz
6 -1.529049 1 C s 26 1.485268 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.812481D+00
MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.719282 7 H pz 140 0.664906 6 H py
130 -0.588181 5 H py 154 -0.529640 7 H pz
143 -0.493414 6 H py 133 0.450379 5 H py
131 -0.427681 5 H pz 134 0.327482 5 H pz
141 -0.281438 6 H pz 41 0.196859 2 C py
Vector 145 Occ=0.000000D+00 E= 3.821226D+00
MO Center= -5.1D-01, 5.0D-01, -6.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.764936 1 C s 44 4.908413 2 C px
72 -3.426046 3 C s 28 -2.244855 1 C dyz
68 2.052907 3 C s 6 -2.025390 1 C s
40 -1.974928 2 C px 75 -1.855568 3 C pz
158 -1.784321 8 H s 53 1.733583 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.888263D+00
MO Center= -8.0D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.035194 2 C s 166 -3.807615 9 H s
72 -3.555316 3 C s 82 3.194156 3 C dxx
65 2.304257 3 C px 39 -1.815292 2 C s
55 -1.784272 2 C dxz 14 -1.751616 1 C s
40 1.593502 2 C px 172 1.403446 9 H px
Vector 147 Occ=0.000000D+00 E= 3.954113D+00
MO Center= -1.3D+00, 3.9D-01, -5.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.682603 1 C dxy 139 0.628990 6 H px
149 -0.628989 7 H px 8 -0.554918 1 C py
160 0.522802 8 H py 26 0.496339 1 C dxz
19 -0.473352 1 C dxy 136 0.461400 6 H s
146 -0.461406 7 H s 142 -0.433094 6 H px
Vector 148 Occ=0.000000D+00 E= 3.976180D+00
MO Center= 7.5D-01, 8.8D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.775569 9 H py 173 -0.618891 9 H py
171 0.563935 9 H pz 160 0.466653 8 H py
174 -0.450011 9 H pz 77 -0.401068 3 C dxy
83 0.391921 3 C dxy 163 -0.384836 8 H py
70 0.374248 3 C py 161 0.339314 8 H pz
Vector 149 Occ=0.000000D+00 E= 4.009588D+00
MO Center= 2.2D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.706698 3 C dxy 83 -0.697653 3 C dxy
160 0.604304 8 H py 163 -0.549143 8 H py
78 0.513855 3 C dxz 170 -0.510007 9 H py
84 -0.507281 3 C dxz 173 0.475594 9 H py
161 0.439402 8 H pz 164 -0.399291 8 H pz
Vector 150 Occ=0.000000D+00 E= 4.017033D+00
MO Center= -2.0D-01, 6.7D-01, -9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.548097 3 C s 14 -2.685664 1 C s
39 1.852837 2 C s 46 1.773717 2 C pz
44 -1.365157 2 C px 45 -1.289711 2 C py
109 -1.133779 4 Cl s 43 -1.089968 2 C s
53 -1.013195 2 C dxx 68 -0.943623 3 C s
Vector 151 Occ=0.000000D+00 E= 4.052984D+00
MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.673409 1 C s 39 -3.139163 2 C s
68 2.344624 3 C s 156 -1.493362 8 H s
126 -1.391603 5 H s 40 -1.384383 2 C px
11 -1.343992 1 C px 7 -1.221700 1 C px
72 -1.151484 3 C s 137 -1.155598 6 H s
Vector 152 Occ=0.000000D+00 E= 4.114434D+00
MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.772039 1 C py 130 0.771721 5 H py
133 -0.764983 5 H py 13 0.561370 1 C pz
131 0.561139 5 H pz 134 -0.556241 5 H pz
8 -0.515778 1 C py 27 0.499296 1 C dyy
29 -0.499292 1 C dzz 19 0.486546 1 C dxy
Vector 153 Occ=0.000000D+00 E= 4.146158D+00
MO Center= -1.6D+00, 9.8D-02, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.885652 3 C s 39 1.770078 2 C s
14 -1.153757 1 C s 28 -1.151170 1 C dyz
55 -1.064975 2 C dxz 82 1.068587 3 C dxx
71 -1.036339 3 C pz 42 -0.976934 2 C pz
13 0.922798 1 C pz 40 0.838825 2 C px
Vector 154 Occ=0.000000D+00 E= 4.159733D+00
MO Center= -1.8D-01, 6.8D-01, -9.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.795824 2 C s 68 -2.976756 3 C s
55 2.114290 2 C dxz 54 -1.537349 2 C dxy
166 1.474288 9 H s 82 -1.425848 3 C dxx
14 1.290673 1 C s 72 -1.266738 3 C s
69 1.225343 3 C px 57 -1.178770 2 C dyz
Vector 155 Occ=0.000000D+00 E= 4.182830D+00
MO Center= -6.6D-01, 6.6D-01, -9.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.438462 3 C s 64 -2.748068 3 C s
39 -2.699365 2 C s 82 -2.699108 3 C dxx
166 2.132546 9 H s 57 -2.094375 2 C dyz
14 -1.685305 1 C s 43 1.541594 2 C s
58 1.531505 2 C dzz 126 1.388964 5 H s
Vector 156 Occ=0.000000D+00 E= 4.263987D+00
MO Center= -1.3D+00, 2.5D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.476768 2 C s 10 3.281242 1 C s
93 -2.463219 4 Cl s 68 2.095199 3 C s
166 -2.012338 9 H s 82 1.709071 3 C dxx
11 1.556609 1 C px 42 1.475017 2 C pz
57 1.436912 2 C dyz 72 1.401369 3 C s
Vector 157 Occ=0.000000D+00 E= 4.478954D+00
MO Center= -2.7D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.694671 2 C s 72 4.504606 3 C s
14 4.464475 1 C s 109 -3.460099 4 Cl s
68 -3.424522 3 C s 39 3.180447 2 C s
93 2.548926 4 Cl s 46 2.471083 2 C pz
156 2.057309 8 H s 10 1.794371 1 C s
Vector 158 Occ=0.000000D+00 E= 4.593825D+00
MO Center= 6.1D-01, -3.3D-01, 4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.086466 4 Cl s 92 6.288463 4 Cl s
14 6.070940 1 C s 109 -5.745831 4 Cl s
119 -3.976885 4 Cl dxx 122 -3.867266 4 Cl dyy
124 -3.842867 4 Cl dzz 91 -3.415545 4 Cl s
44 3.009962 2 C px 116 -2.938696 4 Cl dyy
Vector 159 Occ=0.000000D+00 E= 4.771695D+00
MO Center= -5.7D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.512751 4 Cl s 109 -2.802222 4 Cl s
14 -2.738568 1 C s 43 2.523890 2 C s
6 -2.493214 1 C s 53 2.493304 2 C dxx
64 -2.308914 3 C s 82 -2.271184 3 C dxx
166 2.277796 9 H s 35 2.221159 2 C s
Vector 160 Occ=0.000000D+00 E= 5.067821D+00
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.138688 1 C s 44 3.314317 2 C px
109 -2.300124 4 Cl s 72 -2.215108 3 C s
73 -1.667823 3 C px 167 1.360247 9 H s
65 1.334915 3 C px 93 1.330302 4 Cl s
75 -1.208006 3 C pz 157 -1.112671 8 H s
Vector 161 Occ=0.000000D+00 E= 5.070708D+00
MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.165565 1 C py 136 -0.873503 6 H s
146 0.873506 7 H s 150 0.859616 7 H py
9 0.847502 1 C pz 141 0.798047 6 H pz
19 -0.738566 1 C dxy 21 -0.598476 1 C dyy
23 0.598474 1 C dzz 20 -0.537025 1 C dxz
Vector 162 Occ=0.000000D+00 E= 5.106262D+00
MO Center= -1.1D-02, 7.2D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.689728 2 C s 14 -2.885820 1 C s
36 2.028542 2 C px 67 -1.984210 3 C pz
44 -1.963015 2 C px 39 -1.941225 2 C s
35 1.712186 2 C s 72 -1.633369 3 C s
38 -1.526443 2 C pz 84 1.456850 3 C dxz
Vector 163 Occ=0.000000D+00 E= 5.210111D+00
MO Center= -1.4D+00, 4.8D-01, -6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.702415 2 C s 14 -1.854934 1 C s
55 -1.843700 2 C dxz 57 1.542454 2 C dyz
82 1.515334 3 C dxx 126 -1.404602 5 H s
44 -1.357360 2 C px 9 -1.343188 1 C pz
54 1.340598 2 C dxy 39 -1.289416 2 C s
Vector 164 Occ=0.000000D+00 E= 8.662418D+00
MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.839409 2 C s 39 -5.120869 2 C s
64 -5.089067 3 C s 35 -4.764329 2 C s
72 -3.418804 3 C s 14 -3.330400 1 C s
68 -3.030477 3 C s 47 2.376396 2 C dxx
50 2.364213 2 C dyy 52 2.354605 2 C dzz
Vector 165 Occ=0.000000D+00 E= 8.849311D+00
MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.428167 1 C s 6 6.471008 1 C s
14 3.604776 1 C s 21 -3.114383 1 C dyy
23 -3.110611 1 C dzz 18 -3.074350 1 C dxx
43 -2.869671 2 C s 29 -2.480906 1 C dzz
27 -2.440589 1 C dyy 24 -2.397006 1 C dxx
Vector 166 Occ=0.000000D+00 E= 8.969926D+00
MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.455912 2 C s 68 -6.145772 3 C s
64 -4.449058 3 C s 35 4.096868 2 C s
43 -3.268778 2 C s 72 3.068798 3 C s
10 -2.689775 1 C s 79 2.290992 3 C dyy
81 2.291211 3 C dzz 76 2.272462 3 C dxx
Vector 167 Occ=0.000000D+00 E= 1.440504D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.273294 4 Cl s 92 4.877748 4 Cl s
90 -3.143875 4 Cl s 109 -3.086282 4 Cl s
113 -2.629260 4 Cl dxx 116 -2.632488 4 Cl dyy
118 -2.633028 4 Cl dzz 14 2.283926 1 C s
119 -2.086919 4 Cl dxx 122 -2.072494 4 Cl dyy
Vector 168 Occ=0.000000D+00 E= 2.596986D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.789285 4 Cl py 95 2.764682 4 Cl py
99 2.028154 4 Cl pz 96 2.010264 4 Cl pz
101 -1.973070 4 Cl py 102 -1.434665 4 Cl pz
104 1.049718 4 Cl py 105 0.763274 4 Cl pz
107 -0.509262 4 Cl py 108 -0.370296 4 Cl pz
Vector 169 Occ=0.000000D+00 E= 2.625977D+01
MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.993629 3 C s 97 -3.095638 4 Cl px
94 -3.076538 4 Cl px 14 -2.923692 1 C s
43 -2.580326 2 C s 44 -2.379473 2 C px
100 2.239984 4 Cl px 46 1.803895 2 C pz
45 -1.311654 2 C py 103 -1.292552 4 Cl px
Vector 170 Occ=0.000000D+00 E= 2.747774D+01
MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.591970 4 Cl pz 99 2.578618 4 Cl pz
10 2.390791 1 C s 102 -2.068032 4 Cl pz
43 -1.888582 2 C s 95 -1.884682 4 Cl py
98 -1.874973 4 Cl py 105 1.693626 4 Cl pz
94 1.633308 4 Cl px 97 1.625097 4 Cl px
Vector 171 Occ=0.000000D+00 E= 3.478334D+01
MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.358407 2 C s 64 -5.368055 3 C s
39 -4.833047 2 C s 68 -4.778325 3 C s
14 -4.079663 1 C s 60 3.341667 3 C s
35 -3.187077 2 C s 72 -2.809116 3 C s
31 2.717516 2 C s 6 -2.103377 1 C s
Vector 172 Occ=0.000000D+00 E= 3.551455D+01
MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.878376 1 C s 6 5.729219 1 C s
2 -4.396743 1 C s 14 3.018577 1 C s
29 -2.730955 1 C dzz 21 -2.694387 1 C dyy
23 -2.686316 1 C dzz 18 -2.647147 1 C dxx
24 -2.652086 1 C dxx 27 -2.641555 1 C dyy
Vector 173 Occ=0.000000D+00 E= 3.580921D+01
MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.648142 2 C s 68 -6.802060 3 C s
43 -5.569627 2 C s 72 4.461186 3 C s
35 4.341173 2 C s 31 -3.605641 2 C s
64 -3.117184 3 C s 60 2.826668 3 C s
53 -2.522305 2 C dxx 56 -2.479656 2 C dyy
Vector 174 Occ=0.000000D+00 E= 2.213879D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.979050 4 Cl s 90 -1.766029 4 Cl s
88 -1.555287 4 Cl s 93 1.187929 4 Cl s
92 1.091604 4 Cl s 91 0.776991 4 Cl s
109 -0.712277 4 Cl s 113 -0.622719 4 Cl dxx
116 -0.623293 4 Cl dyy 118 -0.623392 4 Cl dzz
center of mass
--------------
x = 0.11244609 y = -0.08304655 z = 0.11421284
moments of inertia (a.u.)
------------------
314.224352697332 44.818233927177 -61.637651243104
44.818233927177 438.723358954621 144.162405742613
-61.637651243104 144.162405742613 345.283161960915
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.444207 -0.062184 -0.062184 -0.319839
1 0 1 0 0.296803 0.039884 0.039884 0.217034
1 0 0 1 -0.408188 -0.054860 -0.054860 -0.298468
2 2 0 0 -22.058386 -82.780735 -82.780735 143.503083
2 1 1 0 0.095927 10.690919 10.690919 -21.285912
2 1 0 1 -0.131929 -14.703010 -14.703010 29.274090
2 0 2 0 -24.117594 -43.544836 -43.544836 62.972078
2 0 1 1 -0.971966 39.017001 39.017001 -79.005968
2 0 0 2 -23.487604 -68.834068 -68.834068 114.180532
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068707 0.397633 -0.546856 0.000125 -0.000031 0.000043
2 C -0.265634 0.494905 -0.680633 -0.000215 -0.000038 0.000052
3 C 1.109103 1.722776 -2.369304 0.000133 0.000031 -0.000042
4 Cl 1.239981 -1.239081 1.704086 0.000036 -0.000003 0.000004
5 H -3.893250 1.507465 -2.073184 -0.000053 -0.000004 0.000005
6 H -3.738365 1.140693 1.257440 0.000012 0.000028 -0.000035
7 H -3.738364 -1.547859 -0.697473 0.000012 0.000025 -0.000038
8 H 0.172100 2.792132 -3.839971 -0.000002 -0.000005 0.000006
9 H 3.149781 1.697092 -2.333983 -0.000048 -0.000003 0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.16 |
----------------------------------------
| WALL | 0.01 | 0.16 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -577.26203025 -1.8D-06 0.00010 0.00003 0.00121 0.00286 15.0
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 1.48590 -0.00010
2 Stretch 1 5 1.08981 0.00001
3 Stretch 1 6 1.09170 -0.00002
4 Stretch 1 7 1.09170 -0.00002
5 Stretch 2 3 1.32286 0.00008
6 Stretch 2 4 1.75193 0.00002
7 Stretch 3 8 1.08247 -0.00001
8 Stretch 3 9 1.08013 -0.00005
9 Bend 1 2 3 126.73926 0.00002
10 Bend 1 2 4 113.67368 0.00002
11 Bend 2 1 5 110.22457 0.00004
12 Bend 2 1 6 110.68481 -0.00001
13 Bend 2 1 7 110.68477 -0.00001
14 Bend 2 3 8 119.37541 -0.00000
15 Bend 2 3 9 122.13631 -0.00000
16 Bend 3 2 4 119.58706 -0.00004
17 Bend 5 1 6 108.91278 -0.00002
18 Bend 5 1 7 108.91282 -0.00002
19 Bend 6 1 7 107.34636 0.00002
20 Bend 8 3 9 118.48828 0.00000
21 Torsion 1 2 3 8 -0.00000 -0.00000
22 Torsion 1 2 3 9 -180.00000 -0.00000
23 Torsion 3 2 1 5 -0.00008 -0.00000
24 Torsion 3 2 1 6 -120.55260 0.00001
25 Torsion 3 2 1 7 120.55245 -0.00001
26 Torsion 4 2 1 5 179.99993 -0.00000
27 Torsion 4 2 1 6 59.44741 0.00001
28 Torsion 4 2 1 7 -59.44754 -0.00001
29 Torsion 4 2 3 8 180.00000 0.00000
30 Torsion 4 2 3 9 0.00000 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Time after variat. SCF: 15.2
Time prior to 1st pass: 15.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620302880 -7.27D+02 1.33D-05 3.96D-07 15.5
d= 0,ls=0.0,diis 2 -577.2620303479 -5.99D-08 2.56D-06 1.38D-08 15.8
Total DFT energy = -577.262030347922
One electron energy = -1088.586072085362
Coulomb energy = 407.984107801492
Exchange-Corr. energy = -46.067291863413
Nuclear repulsion energy = 149.407225799361
Numeric. integr. density = 39.999997040217
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017285D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.653837 4 Cl s 88 0.411801 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.029830D+01
MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565138 2 C s 31 0.455230 2 C s
39 0.057579 2 C s 43 -0.051008 2 C s
72 0.028468 3 C s
Vector 3 Occ=2.000000D+00 E=-1.023553D+01
MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565108 1 C s 2 0.455035 1 C s
10 0.052194 1 C s 6 0.029530 1 C s
Vector 4 Occ=2.000000D+00 E=-1.022798D+01
MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565000 3 C s 60 0.455122 3 C s
68 0.049267 3 C s 64 0.031057 3 C s
Vector 5 Occ=2.000000D+00 E=-9.538105D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.609815 4 Cl s 90 0.503287 4 Cl s
89 -0.328080 4 Cl s 88 -0.121795 4 Cl s
Vector 6 Occ=2.000000D+00 E=-7.274596D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.886151 4 Cl pz 95 -0.644342 4 Cl py
94 0.560947 4 Cl px 99 0.237936 4 Cl pz
98 -0.173009 4 Cl py 97 0.150616 4 Cl px
102 0.039056 4 Cl pz 101 -0.028398 4 Cl py
Vector 7 Occ=2.000000D+00 E=-7.265642D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.996027 4 Cl py 96 0.724234 4 Cl pz
98 0.267369 4 Cl py 99 0.194410 4 Cl pz
101 0.042995 4 Cl py 102 0.031262 4 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.265134D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.096202 4 Cl px 96 -0.453927 4 Cl pz
95 0.330060 4 Cl py 97 0.294254 4 Cl px
99 -0.121850 4 Cl pz 98 0.088599 4 Cl py
100 0.047268 4 Cl px
Vector 9 Occ=2.000000D+00 E=-9.055684D-01
MO Center= 2.1D-01, -1.6D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.511514 4 Cl s 35 0.297415 2 C s
91 -0.286685 4 Cl s 93 0.189935 4 Cl s
90 -0.155547 4 Cl s 109 0.131835 4 Cl s
6 0.129595 1 C s 64 0.129950 3 C s
14 -0.128082 1 C s 31 -0.106033 2 C s
Vector 10 Occ=2.000000D+00 E=-7.917868D-01
MO Center= -1.6D-01, 9.8D-02, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.460385 4 Cl s 91 -0.254087 4 Cl s
6 -0.236831 1 C s 64 -0.215761 3 C s
35 -0.208976 2 C s 93 0.188849 4 Cl s
90 -0.137932 4 Cl s 14 -0.135087 1 C s
109 0.121916 4 Cl s 2 0.088885 1 C s
Vector 11 Occ=2.000000D+00 E=-7.324287D-01
MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.331835 1 C s 64 -0.327362 3 C s
36 -0.122580 2 C px 2 -0.119675 1 C s
72 -0.119468 3 C s 60 0.114817 3 C s
10 0.100942 1 C s 68 -0.095631 3 C s
32 -0.084786 2 C px 1 -0.079732 1 C s
Vector 12 Occ=2.000000D+00 E=-5.669191D-01
MO Center= 5.5D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.338576 2 C s 64 -0.207366 3 C s
92 -0.200720 4 Cl s 93 -0.150678 4 Cl s
105 -0.125761 4 Cl pz 7 0.124576 1 C px
6 -0.119015 1 C s 91 0.114676 4 Cl s
156 -0.109007 8 H s 31 -0.104119 2 C s
Vector 13 Occ=2.000000D+00 E=-4.967038D-01
MO Center= 8.0D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.190697 3 C px 166 0.182355 9 H s
105 -0.157892 4 Cl pz 93 -0.147181 4 Cl s
61 0.138632 3 C px 92 -0.123675 4 Cl s
38 0.116462 2 C pz 104 0.114807 4 Cl py
165 0.112229 9 H s 9 0.105195 1 C pz
Vector 14 Occ=2.000000D+00 E=-4.724915D-01
MO Center= -3.5D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.231447 3 C s 36 0.177110 2 C px
67 0.172990 3 C pz 156 -0.164831 8 H s
7 -0.162920 1 C px 103 0.151158 4 Cl px
126 0.128973 5 H s 66 -0.125785 3 C py
32 0.121813 2 C px 63 0.121605 3 C pz
Vector 15 Occ=2.000000D+00 E=-4.533487D-01
MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.211146 1 C py 136 0.184254 6 H s
146 -0.184254 7 H s 9 0.153529 1 C pz
4 0.145098 1 C py 12 0.123939 1 C py
135 0.121252 6 H s 145 -0.121252 7 H s
37 0.120413 2 C py 5 0.105504 1 C pz
Vector 16 Occ=2.000000D+00 E=-4.077668D-01
MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.201469 5 H s 9 0.195772 1 C pz
8 -0.142350 1 C py 65 -0.142425 3 C px
5 0.136241 1 C pz 125 -0.129631 5 H s
136 0.125284 6 H s 146 0.125283 7 H s
166 -0.125560 9 H s 13 0.120900 1 C pz
Vector 17 Occ=2.000000D+00 E=-3.896939D-01
MO Center= 1.7D-01, 3.5D-01, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.234137 4 Cl pz 104 -0.170246 4 Cl py
156 -0.160103 8 H s 7 0.158136 1 C px
36 -0.152181 2 C px 65 0.150326 3 C px
96 -0.150150 4 Cl pz 14 0.137446 1 C s
166 0.135388 9 H s 102 0.111008 4 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.607282D-01
MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.369541 4 Cl py 105 0.268702 4 Cl pz
95 -0.222404 4 Cl py 107 0.212560 4 Cl py
96 -0.161715 4 Cl pz 101 0.162386 4 Cl py
108 0.154557 4 Cl pz 102 0.118074 4 Cl pz
37 0.114196 2 C py 8 -0.105046 1 C py
Vector 19 Occ=2.000000D+00 E=-3.233510D-01
MO Center= 5.1D-01, -5.3D-01, 7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.623488 3 C s 103 0.500474 4 Cl px
106 0.330596 4 Cl px 14 -0.310653 1 C s
94 -0.304086 4 Cl px 44 -0.263652 2 C px
43 -0.241809 2 C s 100 0.226500 4 Cl px
46 0.205879 2 C pz 105 -0.192295 4 Cl pz
Vector 20 Occ=2.000000D+00 E=-2.700257D-01
MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.262436 4 Cl py 66 -0.215650 3 C py
105 0.190824 4 Cl pz 107 0.189056 4 Cl py
70 -0.187034 3 C py 37 -0.175728 2 C py
67 -0.156804 3 C pz 95 -0.155426 4 Cl py
41 -0.145340 2 C py 62 -0.138334 3 C py
Vector 21 Occ=0.000000D+00 E=-7.422276D-03
MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.690044 2 C py 74 -0.604870 3 C py
46 0.501759 2 C pz 138 -0.479193 6 H s
148 0.479199 7 H s 75 -0.439806 3 C pz
41 0.362956 2 C py 70 -0.285917 3 C py
42 0.263913 2 C pz 37 0.240784 2 C py
Vector 22 Occ=0.000000D+00 E=-3.342875D-04
MO Center= -1.4D+00, 7.0D-01, -9.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.341624 1 C s 43 -4.165264 2 C s
72 1.852527 3 C s 158 -1.302782 8 H s
128 -1.194111 5 H s 44 1.125246 2 C px
138 -1.022437 6 H s 148 -1.022433 7 H s
15 0.578958 1 C px 168 -0.559944 9 H s
Vector 23 Occ=0.000000D+00 E= 2.216155D-02
MO Center= -8.4D-01, 2.4D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.742892 2 C s 72 -2.580757 3 C s
158 2.409739 8 H s 109 -1.922366 4 Cl s
14 1.603798 1 C s 138 -1.569323 6 H s
148 -1.569323 7 H s 73 1.189098 3 C px
168 -1.046085 9 H s 128 0.809976 5 H s
Vector 24 Occ=0.000000D+00 E= 2.556107D-02
MO Center= 1.2D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.012112 1 C s 168 3.720800 9 H s
72 -3.142537 3 C s 44 3.110029 2 C px
109 -2.149232 4 Cl s 73 -2.068092 3 C px
43 -2.052008 2 C s 128 -1.555301 5 H s
46 1.085841 2 C pz 15 0.905027 1 C px
Vector 25 Occ=0.000000D+00 E= 3.434563D-02
MO Center= 3.6D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.027031 1 C s 109 -7.325142 4 Cl s
44 6.337295 2 C px 43 -5.666715 2 C s
46 4.537843 2 C pz 72 4.541961 3 C s
73 -4.086037 3 C px 158 -3.587940 8 H s
45 -3.299576 2 C py 168 2.734137 9 H s
Vector 26 Occ=0.000000D+00 E= 4.795781D-02
MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.469454 6 H s 148 -3.469473 7 H s
16 -1.067195 1 C py 17 -0.775962 1 C pz
45 0.311207 2 C py 46 0.226217 2 C pz
137 -0.212018 6 H s 147 0.212007 7 H s
70 -0.143438 3 C py 41 0.114523 2 C py
Vector 27 Occ=0.000000D+00 E= 5.653625D-02
MO Center= -7.6D-01, 7.8D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.213170 2 C s 14 -6.025467 1 C s
158 -4.514139 8 H s 128 4.093385 5 H s
168 3.754017 9 H s 72 -3.115804 3 C s
15 -1.910031 1 C px 75 -1.704712 3 C pz
73 -1.533762 3 C px 17 1.415016 1 C pz
Vector 28 Occ=0.000000D+00 E= 6.288589D-02
MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.048637 2 C s 72 -15.868945 3 C s
14 -10.915129 1 C s 46 -6.313279 2 C pz
109 5.890413 4 Cl s 45 4.590534 2 C py
73 4.187256 3 C px 15 -3.351154 1 C px
44 -3.125797 2 C px 128 -2.388140 5 H s
Vector 29 Occ=0.000000D+00 E= 8.549355D-02
MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.886947 3 C s 46 5.683771 2 C pz
14 -4.990153 1 C s 109 -4.382244 4 Cl s
45 -4.132798 2 C py 128 -3.538025 5 H s
17 -3.301394 1 C pz 44 -2.803054 2 C px
16 2.400512 1 C py 73 -1.807020 3 C px
Vector 30 Occ=0.000000D+00 E= 8.916250D-02
MO Center= -3.7D-01, 9.5D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.520735 6 H s 148 -2.520755 7 H s
16 -2.035326 1 C py 17 -1.479909 1 C pz
74 -1.201005 3 C py 45 1.164695 2 C py
75 -0.873312 3 C pz 46 0.846808 2 C pz
137 0.751063 6 H s 147 -0.751072 7 H s
Vector 31 Occ=0.000000D+00 E= 9.771082D-02
MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.573718 1 C py 17 1.144282 1 C pz
111 -1.009984 4 Cl py 112 -0.734386 4 Cl pz
138 -0.662063 6 H s 148 0.662070 7 H s
45 -0.529469 2 C py 137 -0.500061 6 H s
147 0.500066 7 H s 107 0.487355 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.095287D-01
MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.088108 1 C s 72 -18.121022 3 C s
44 15.849974 2 C px 43 -9.410758 2 C s
158 -7.623319 8 H s 15 7.569160 1 C px
75 -5.998961 3 C pz 46 -5.397885 2 C pz
168 4.639939 9 H s 74 4.361980 3 C py
Vector 33 Occ=0.000000D+00 E= 1.148769D-01
MO Center= -3.5D-01, 2.0D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.212814 2 C s 72 -27.166897 3 C s
44 8.693671 2 C px 75 -5.874086 3 C pz
128 5.030635 5 H s 46 -4.568464 2 C pz
109 -4.524735 4 Cl s 73 4.338445 3 C px
74 4.271188 3 C py 45 3.321842 2 C py
Vector 34 Occ=0.000000D+00 E= 1.294421D-01
MO Center= -1.7D+00, 1.9D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.171608 1 C s 44 5.584012 2 C px
109 -4.104921 4 Cl s 138 -3.721403 6 H s
148 -3.721485 7 H s 168 -2.238553 9 H s
75 -2.175941 3 C pz 128 -1.783693 5 H s
46 1.641168 2 C pz 74 1.582186 3 C py
Vector 35 Occ=0.000000D+00 E= 1.347877D-01
MO Center= -2.8D-01, 9.3D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.800700 6 H s 148 -4.800687 7 H s
16 -3.997987 1 C py 17 -2.906966 1 C pz
45 1.476708 2 C py 111 -1.435498 4 Cl py
137 1.227786 6 H s 147 -1.227796 7 H s
46 1.073612 2 C pz 112 -1.043811 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.395541D-01
MO Center= -1.4D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.365711 1 C s 72 -13.101322 3 C s
15 5.063095 1 C px 44 3.866346 2 C px
73 2.995875 3 C px 75 -2.621205 3 C pz
46 -2.046415 2 C pz 74 1.905949 3 C py
68 1.591234 3 C s 43 -1.576224 2 C s
Vector 37 Occ=0.000000D+00 E= 1.511630D-01
MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.385126 3 C s 44 -11.425294 2 C px
14 -11.197399 1 C s 43 -10.969955 2 C s
109 9.877888 4 Cl s 168 -7.387842 9 H s
73 6.016006 3 C px 75 5.598423 3 C pz
46 -4.745402 2 C pz 74 -4.070748 3 C py
Vector 38 Occ=0.000000D+00 E= 1.551773D-01
MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.102237 8 H s 44 -5.240180 2 C px
72 -5.020906 3 C s 75 4.633979 3 C pz
43 4.254205 2 C s 74 -3.369460 3 C py
46 -3.164765 2 C pz 14 -3.105076 1 C s
15 -2.363284 1 C px 45 2.301141 2 C py
Vector 39 Occ=0.000000D+00 E= 1.584434D-01
MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.754420 2 C py 46 3.457445 2 C pz
74 -2.068538 3 C py 75 -1.504100 3 C pz
111 -1.483145 4 Cl py 16 -1.241050 1 C py
112 -1.078309 4 Cl pz 138 -1.016414 6 H s
148 1.016482 7 H s 17 -0.902601 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.591556D-01
MO Center= -2.9D-01, 3.4D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.394955 3 C px 43 8.418449 2 C s
14 -8.198474 1 C s 44 -7.660513 2 C px
72 -7.210761 3 C s 109 7.244221 4 Cl s
168 -7.200712 9 H s 46 -6.245024 2 C pz
128 6.032108 5 H s 45 4.541180 2 C py
Vector 41 Occ=0.000000D+00 E= 1.680271D-01
MO Center= -3.8D-01, 5.0D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.813639 2 C s 72 -19.890513 3 C s
128 9.313391 5 H s 158 -9.196034 8 H s
44 8.199603 2 C px 75 -7.415535 3 C pz
46 -6.656706 2 C pz 17 5.653874 1 C pz
74 5.391998 3 C py 45 4.840252 2 C py
Vector 42 Occ=0.000000D+00 E= 1.867517D-01
MO Center= -8.7D-01, 6.8D-01, -9.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.790045 3 C s 43 -25.231323 2 C s
46 7.848622 2 C pz 44 -7.158110 2 C px
45 -5.706916 2 C py 75 4.156543 3 C pz
128 -3.500467 5 H s 74 -3.022315 3 C py
168 -2.382021 9 H s 157 -2.252721 8 H s
Vector 43 Occ=0.000000D+00 E= 1.911617D-01
MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.027465 6 H s 148 -4.027431 7 H s
16 -2.259185 1 C py 45 2.102033 2 C py
137 -2.035404 6 H s 147 2.035405 7 H s
17 -1.642607 1 C pz 46 1.527809 2 C pz
12 1.476869 1 C py 13 1.073891 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.027758D-01
MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -60.760887 2 C s 14 56.589908 1 C s
72 30.630007 3 C s 44 24.958254 2 C px
109 -22.392854 4 Cl s 46 16.855560 2 C pz
15 13.031593 1 C px 45 -12.256015 2 C py
73 -11.450948 3 C px 158 -5.458676 8 H s
Vector 45 Occ=0.000000D+00 E= 2.228108D-01
MO Center= 4.2D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 98.989410 3 C s 14 -68.220929 1 C s
44 -45.383621 2 C px 46 28.911257 2 C pz
43 -28.477647 2 C s 45 -21.022026 2 C py
75 17.408720 3 C pz 15 -16.819005 1 C px
74 -12.658278 3 C py 73 -10.029696 3 C px
Vector 46 Occ=0.000000D+00 E= 2.369928D-01
MO Center= 1.7D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 66.949328 3 C s 43 -45.756832 2 C s
44 -32.395048 2 C px 14 -27.881097 1 C s
75 13.927105 3 C pz 109 13.686974 4 Cl s
46 10.254978 2 C pz 74 -10.126718 3 C py
15 -8.022063 1 C px 45 -7.456626 2 C py
Vector 47 Occ=0.000000D+00 E= 2.456511D-01
MO Center= -7.3D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.837370 2 C s 109 -20.222674 4 Cl s
72 -10.130090 3 C s 44 5.409858 2 C px
112 4.630589 4 Cl pz 73 4.194303 3 C px
158 3.988794 8 H s 93 3.723169 4 Cl s
46 3.645747 2 C pz 168 -3.463896 9 H s
Vector 48 Occ=0.000000D+00 E= 2.986957D-01
MO Center= -1.4D+00, 2.7D-02, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.272423 1 C s 109 -11.438101 4 Cl s
10 5.970444 1 C s 46 5.846266 2 C pz
137 -5.318440 6 H s 147 -5.318442 7 H s
72 5.109446 3 C s 39 -4.280665 2 C s
45 -4.250971 2 C py 127 -3.598663 5 H s
Vector 49 Occ=0.000000D+00 E= 3.399425D-01
MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.902671 1 C s 44 12.963971 2 C px
109 -9.045585 4 Cl s 43 -8.866987 2 C s
73 -8.636499 3 C px 46 5.712737 2 C pz
10 5.162716 1 C s 168 4.443754 9 H s
45 -4.153870 2 C py 40 4.064442 2 C px
Vector 50 Occ=0.000000D+00 E= 3.569462D-01
MO Center= 2.2D-01, 7.0D-01, -9.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.115855 1 C s 44 24.094540 2 C px
109 -12.437030 4 Cl s 72 -10.257667 3 C s
39 -9.202422 2 C s 73 -9.154046 3 C px
75 -9.042201 3 C pz 158 -8.962555 8 H s
68 6.884521 3 C s 74 6.574798 3 C py
Vector 51 Occ=0.000000D+00 E= 4.126211D-01
MO Center= -3.7D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.697685 1 C py 137 -1.551693 6 H s
147 1.551642 7 H s 17 1.234408 1 C pz
138 -1.150217 6 H s 148 1.150189 7 H s
136 0.692838 6 H s 146 -0.692834 7 H s
45 -0.593748 2 C py 120 0.500263 4 Cl dxy
Vector 52 Occ=0.000000D+00 E= 4.155681D-01
MO Center= 9.9D-02, 2.1D-01, -2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.750028 3 C s 14 -23.996248 1 C s
44 -17.467771 2 C px 43 -9.937104 2 C s
68 9.742658 3 C s 46 9.454373 2 C pz
45 -6.874489 2 C py 10 -5.574103 1 C s
75 4.002409 3 C pz 15 -3.484508 1 C px
Vector 53 Occ=0.000000D+00 E= 4.191464D-01
MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.069101 3 C s 43 -6.528740 2 C s
44 -5.290033 2 C px 73 4.505875 3 C px
158 4.517850 8 H s 168 -4.408967 9 H s
93 -4.187904 4 Cl s 75 4.112886 3 C pz
10 3.410800 1 C s 46 3.425652 2 C pz
Vector 54 Occ=0.000000D+00 E= 4.312349D-01
MO Center= -1.1D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.773061 2 C s 72 -22.706485 3 C s
14 -14.260719 1 C s 46 -8.054971 2 C pz
39 -5.960938 2 C s 45 5.856963 2 C py
73 5.736298 3 C px 109 5.666514 4 Cl s
44 -2.579356 2 C px 35 2.460964 2 C s
Vector 55 Occ=0.000000D+00 E= 4.481474D-01
MO Center= -9.8D-01, 3.6D-02, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.094527 1 C py 17 1.522929 1 C pz
138 -1.447015 6 H s 148 1.447057 7 H s
137 -1.344382 6 H s 147 1.344401 7 H s
45 -1.124507 2 C py 46 -0.817716 2 C pz
136 0.684710 6 H s 146 -0.684728 7 H s
Vector 56 Occ=0.000000D+00 E= 4.512525D-01
MO Center= 2.5D-01, -3.8D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.037353 4 Cl py 111 -0.953052 4 Cl py
108 0.754271 4 Cl pz 112 -0.692965 4 Cl pz
45 0.591876 2 C py 136 0.518779 6 H s
146 -0.518770 7 H s 120 0.493849 4 Cl dxy
46 0.430499 2 C pz 12 -0.418200 1 C py
Vector 57 Occ=0.000000D+00 E= 4.516570D-01
MO Center= -3.4D-01, 2.1D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.546169 2 C s 14 14.273016 1 C s
10 9.847638 1 C s 44 5.539941 2 C px
46 4.146936 2 C pz 109 -3.958676 4 Cl s
72 3.298474 3 C s 45 -3.015339 2 C py
6 -2.988162 1 C s 128 -2.896455 5 H s
Vector 58 Occ=0.000000D+00 E= 4.771507D-01
MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.730818 1 C s 43 -11.761594 2 C s
44 10.878127 2 C px 39 8.439541 2 C s
72 -6.476196 3 C s 10 -6.416818 1 C s
109 -5.909605 4 Cl s 15 4.651593 1 C px
35 -2.794045 2 C s 6 2.218873 1 C s
Vector 59 Occ=0.000000D+00 E= 4.842799D-01
MO Center= 3.6D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.353535 4 Cl py 108 0.984207 4 Cl pz
137 0.827045 6 H s 147 -0.827034 7 H s
111 -0.783027 4 Cl py 104 -0.646131 4 Cl py
112 -0.569353 4 Cl pz 105 -0.469820 4 Cl pz
70 0.407482 3 C py 12 -0.396481 1 C py
Vector 60 Occ=0.000000D+00 E= 4.897934D-01
MO Center= 4.3D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.316201 2 C s 72 -12.481503 3 C s
14 -6.839924 1 C s 109 -5.746035 4 Cl s
168 4.970592 9 H s 73 -3.843854 3 C px
44 3.310045 2 C px 39 2.907424 2 C s
75 -2.639095 3 C pz 167 2.511615 9 H s
Vector 61 Occ=0.000000D+00 E= 5.115561D-01
MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.562714 1 C s 43 -7.672266 2 C s
44 7.058134 2 C px 15 3.470657 1 C px
10 3.164736 1 C s 158 -3.132690 8 H s
68 -3.098633 3 C s 128 2.786962 5 H s
109 -2.750519 4 Cl s 75 -1.875644 3 C pz
Vector 62 Occ=0.000000D+00 E= 5.365529D-01
MO Center= -5.5D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -27.054397 3 C s 43 25.259571 2 C s
14 -10.092972 1 C s 109 10.023106 4 Cl s
46 -9.932786 2 C pz 39 -8.787346 2 C s
45 7.222375 2 C py 73 5.011822 3 C px
68 4.037931 3 C s 128 3.969556 5 H s
Vector 63 Occ=0.000000D+00 E= 5.464234D-01
MO Center= 4.1D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.758579 2 C s 14 -15.485019 1 C s
68 -10.886088 3 C s 44 -6.395814 2 C px
10 -5.942026 1 C s 72 -4.769500 3 C s
15 -3.967688 1 C px 64 3.856979 3 C s
73 3.814502 3 C px 46 -3.417870 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.464382D-01
MO Center= -1.2D-01, 4.7D-01, -6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.836918 2 C py 16 -0.786514 1 C py
138 0.781953 6 H s 148 -0.783320 7 H s
12 0.763501 1 C py 111 -0.607746 4 Cl py
46 0.600118 2 C pz 70 -0.592894 3 C py
17 -0.569550 1 C pz 13 0.555840 1 C pz
Vector 65 Occ=0.000000D+00 E= 5.603934D-01
MO Center= -1.3D+00, 1.6D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.978620 6 H s 148 -2.978672 7 H s
12 2.774698 1 C py 137 -2.221381 6 H s
147 2.221472 7 H s 13 2.017552 1 C pz
16 -1.581043 1 C py 17 -1.149672 1 C pz
136 -0.919478 6 H s 146 0.919493 7 H s
Vector 66 Occ=0.000000D+00 E= 5.711016D-01
MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.447339 1 C s 39 8.068784 2 C s
44 7.645485 2 C px 68 -6.669694 3 C s
10 6.299432 1 C s 43 -5.398094 2 C s
15 4.327350 1 C px 109 -3.608323 4 Cl s
72 -3.015823 3 C s 11 -2.934310 1 C px
Vector 67 Occ=0.000000D+00 E= 5.833854D-01
MO Center= -9.5D-01, 5.6D-01, -7.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.324287 3 C s 43 -25.656920 2 C s
46 9.444891 2 C pz 10 9.166520 1 C s
45 -6.867594 2 C py 14 6.145822 1 C s
109 -5.707380 4 Cl s 127 -4.804731 5 H s
73 -3.950815 3 C px 75 3.268914 3 C pz
Vector 68 Occ=0.000000D+00 E= 5.935532D-01
MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.320844 3 C py 138 -1.100432 6 H s
148 1.100430 7 H s 71 0.960399 3 C pz
74 -0.903400 3 C py 16 0.731349 1 C py
41 -0.729880 2 C py 75 -0.656900 3 C pz
45 0.593953 2 C py 17 0.531803 1 C pz
Vector 69 Occ=0.000000D+00 E= 6.285377D-01
MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.552690 1 C py 137 -1.325434 6 H s
147 1.325325 7 H s 45 -1.154084 2 C py
13 1.129019 1 C pz 46 -0.839123 2 C pz
138 0.814154 6 H s 148 -0.814181 7 H s
41 0.654959 2 C py 136 -0.631228 6 H s
Vector 70 Occ=0.000000D+00 E= 6.329596D-01
MO Center= -6.3D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.036388 4 Cl s 93 -7.248311 4 Cl s
10 6.510415 1 C s 44 -5.370167 2 C px
39 -4.837836 2 C s 46 -3.863517 2 C pz
72 -3.606764 3 C s 137 -2.935749 6 H s
147 -2.935779 7 H s 45 2.809265 2 C py
Vector 71 Occ=0.000000D+00 E= 6.520607D-01
MO Center= -4.9D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.260721 4 Cl s 10 -12.377755 1 C s
39 12.410428 2 C s 14 -10.734037 1 C s
93 -9.392850 4 Cl s 43 -7.029459 2 C s
46 -7.044700 2 C pz 45 5.122348 2 C py
137 3.726453 6 H s 147 3.726486 7 H s
Vector 72 Occ=0.000000D+00 E= 6.794461D-01
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.001879 1 C s 44 20.875224 2 C px
109 -15.682912 4 Cl s 43 -14.499577 2 C s
73 -12.565559 3 C px 46 9.424390 2 C pz
10 9.008023 1 C s 45 -6.852899 2 C py
167 6.499819 9 H s 158 -6.446140 8 H s
Vector 73 Occ=0.000000D+00 E= 6.800356D-01
MO Center= 6.2D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.784131 2 C py 41 1.734462 2 C py
12 -1.558832 1 C py 46 -1.298268 2 C pz
42 1.261103 2 C pz 13 -1.133347 1 C pz
16 1.002795 1 C py 17 0.729303 1 C pz
138 -0.712282 6 H s 148 0.712345 7 H s
Vector 74 Occ=0.000000D+00 E= 7.208476D-01
MO Center= -4.0D-01, 4.2D-01, -5.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.447593 1 C s 72 -19.713496 3 C s
44 16.733111 2 C px 68 10.118937 3 C s
109 -8.126885 4 Cl s 15 6.822723 1 C px
10 -6.439391 1 C s 75 -5.507079 3 C pz
39 -5.465798 2 C s 40 -4.779033 2 C px
Vector 75 Occ=0.000000D+00 E= 7.386337D-01
MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.278245 2 C s 72 -19.451873 3 C s
39 -17.406862 2 C s 68 12.941774 3 C s
14 -5.439005 1 C s 75 -4.611763 3 C pz
71 4.503511 3 C pz 46 -4.431296 2 C pz
10 4.401991 1 C s 42 4.365376 2 C pz
Vector 76 Occ=0.000000D+00 E= 7.770955D-01
MO Center= -4.1D-01, 2.9D-02, -3.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.509993 3 C s 43 -10.706710 2 C s
39 8.795162 2 C s 44 -6.927169 2 C px
10 -6.058536 1 C s 68 -4.451402 3 C s
69 3.460899 3 C px 109 2.933963 4 Cl s
14 -2.527416 1 C s 75 2.324231 3 C pz
Vector 77 Occ=0.000000D+00 E= 8.130888D-01
MO Center= -2.1D-01, -1.3D-02, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.898155 1 C s 72 -15.938545 3 C s
44 10.994442 2 C px 10 -7.002420 1 C s
68 4.788775 3 C s 15 4.555274 1 C px
46 -3.922564 2 C pz 40 -3.874507 2 C px
75 -3.570595 3 C pz 42 3.409190 2 C pz
Vector 78 Occ=0.000000D+00 E= 8.519906D-01
MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.752494 2 C py 154 0.709375 7 H pz
143 0.633014 6 H py 42 0.547158 2 C pz
45 -0.464435 2 C py 83 0.445458 3 C dxy
133 -0.411973 5 H py 70 -0.379084 3 C py
144 -0.347700 6 H pz 46 -0.337707 2 C pz
Vector 79 Occ=0.000000D+00 E= 8.993552D-01
MO Center= 4.5D-01, 7.1D-01, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.805427 1 C s 40 -5.229256 2 C px
68 4.671983 3 C s 72 -4.505939 3 C s
69 3.523948 3 C px 93 -3.064568 4 Cl s
44 2.885684 2 C px 71 2.837055 3 C pz
166 -2.205218 9 H s 70 -2.062887 3 C py
Vector 80 Occ=0.000000D+00 E= 9.138759D-01
MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.554972 4 Cl py 25 0.547892 1 C dxy
83 -0.548155 3 C dxy 133 -0.526648 5 H py
41 -0.520174 2 C py 136 0.519432 6 H s
146 -0.519433 7 H s 137 -0.515865 6 H s
147 0.515876 7 H s 173 0.417313 9 H py
Vector 81 Occ=0.000000D+00 E= 9.361451D-01
MO Center= 1.5D-01, 5.4D-01, -7.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.722841 3 C s 10 10.552537 1 C s
43 -8.626208 2 C s 40 8.014322 2 C px
46 5.033281 2 C pz 44 -4.785264 2 C px
68 -4.421632 3 C s 45 -3.659801 2 C py
11 3.522190 1 C px 14 -3.345417 1 C s
Vector 82 Occ=0.000000D+00 E= 9.416299D-01
MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.716310 2 C py 70 -1.293732 3 C py
42 1.247916 2 C pz 71 -0.940722 3 C pz
12 -0.792536 1 C py 13 -0.576268 1 C pz
173 0.530389 9 H py 45 -0.502112 2 C py
85 0.459880 3 C dyy 87 -0.459879 3 C dzz
Vector 83 Occ=0.000000D+00 E= 9.548657D-01
MO Center= 1.8D-01, -9.5D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.957343 4 Cl s 10 -8.347744 1 C s
14 -6.159234 1 C s 42 -5.945267 2 C pz
40 -4.912164 2 C px 68 -4.676065 3 C s
43 4.521018 2 C s 41 4.322934 2 C py
92 -4.017060 4 Cl s 69 3.718780 3 C px
Vector 84 Occ=0.000000D+00 E= 1.010984D+00
MO Center= 1.1D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.927304 8 H py 70 0.914216 3 C py
136 -0.818107 6 H s 146 0.818106 7 H s
12 0.776996 1 C py 164 -0.674262 8 H pz
71 0.664739 3 C pz 173 -0.618492 9 H py
13 0.564971 1 C pz 27 -0.543625 1 C dyy
Vector 85 Occ=0.000000D+00 E= 1.027753D+00
MO Center= -2.5D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.434911 3 C s 39 -8.313643 2 C s
68 4.804046 3 C s 42 3.530395 2 C pz
43 -3.287905 2 C s 46 3.077594 2 C pz
10 2.651561 1 C s 41 -2.567032 2 C py
109 -2.486568 4 Cl s 69 -2.331564 3 C px
Vector 86 Occ=0.000000D+00 E= 1.094195D+00
MO Center= -9.0D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.791463 1 C s 72 -6.840314 3 C s
39 -6.546121 2 C s 14 5.722039 1 C s
44 3.493439 2 C px 43 3.089143 2 C s
40 3.013678 2 C px 126 2.282622 5 H s
35 2.093762 2 C s 6 -2.053726 1 C s
Vector 87 Occ=0.000000D+00 E= 1.108082D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.247246 1 C py 136 -1.942586 6 H s
146 1.942597 7 H s 13 1.633997 1 C pz
16 -1.211646 1 C py 41 -1.092676 2 C py
83 -1.008569 3 C dxy 138 1.004395 6 H s
148 -1.004401 7 H s 17 -0.880993 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.118483D+00
MO Center= -9.4D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.206332 3 C s 43 -11.699465 2 C s
39 5.635522 2 C s 46 5.484187 2 C pz
44 -4.347745 2 C px 45 -3.987672 2 C py
68 3.499838 3 C s 10 -3.236447 1 C s
42 -3.004189 2 C pz 13 2.932707 1 C pz
Vector 89 Occ=0.000000D+00 E= 1.164098D+00
MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.236656 1 C py 13 1.626332 1 C pz
25 1.220550 1 C dxy 83 1.156812 3 C dxy
137 -0.942822 6 H s 147 0.942820 7 H s
26 0.887505 1 C dxz 41 -0.862700 2 C py
84 0.841144 3 C dxz 54 0.817915 2 C dxy
Vector 90 Occ=0.000000D+00 E= 1.180745D+00
MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.283784 1 C s 43 -12.842918 2 C s
10 7.622634 1 C s 44 7.324698 2 C px
109 -3.877234 4 Cl s 72 3.536840 3 C s
11 2.805313 1 C px 15 2.741288 1 C px
39 -2.408826 2 C s 35 -2.381490 2 C s
Vector 91 Occ=0.000000D+00 E= 1.223210D+00
MO Center= -7.7D-01, 4.1D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.677415 3 C s 39 -4.713488 2 C s
109 -4.097754 4 Cl s 72 3.689995 3 C s
46 3.570502 2 C pz 64 -3.242599 3 C s
43 -2.749085 2 C s 82 -2.669939 3 C dxx
45 -2.596196 2 C py 14 2.502491 1 C s
Vector 92 Occ=0.000000D+00 E= 1.239478D+00
MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.522604 1 C py 54 1.320938 2 C dxy
13 1.107112 1 C pz 25 -1.005089 1 C dxy
55 0.960477 2 C dxz 85 0.964167 3 C dyy
87 -0.964164 3 C dzz 136 -0.853083 6 H s
146 0.853100 7 H s 56 0.745338 2 C dyy
Vector 93 Occ=0.000000D+00 E= 1.257326D+00
MO Center= -1.4D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.681086 1 C s 43 -6.253722 2 C s
93 -4.605060 4 Cl s 44 2.746338 2 C px
42 2.518635 2 C pz 39 2.491935 2 C s
11 2.400953 1 C px 72 2.304108 3 C s
35 -2.240259 2 C s 40 -1.971352 2 C px
Vector 94 Occ=0.000000D+00 E= 1.273586D+00
MO Center= -3.9D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.673160 3 C s 69 -4.340743 3 C px
39 -3.679881 2 C s 64 -3.490475 3 C s
10 -3.398608 1 C s 42 3.320399 2 C pz
93 -2.855926 4 Cl s 44 2.471977 2 C px
85 -2.454020 3 C dyy 41 -2.414338 2 C py
Vector 95 Occ=0.000000D+00 E= 1.314346D+00
MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.815925 3 C s 43 -11.134831 2 C s
10 10.164547 1 C s 40 7.305396 2 C px
14 6.291752 1 C s 68 -6.079425 3 C s
109 -5.759325 4 Cl s 46 5.716400 2 C pz
73 -5.091817 3 C px 11 4.215176 1 C px
Vector 96 Occ=0.000000D+00 E= 1.365399D+00
MO Center= -5.1D-01, 3.1D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.719768 3 C dxy 12 1.621796 1 C py
137 -1.370294 6 H s 147 1.370286 7 H s
84 -1.250477 3 C dxz 13 1.179243 1 C pz
54 1.019711 2 C dxy 56 -0.911893 2 C dyy
58 0.911919 2 C dzz 144 0.871605 6 H pz
Vector 97 Occ=0.000000D+00 E= 1.393601D+00
MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.876448 2 C s 43 -17.685945 2 C s
72 13.121307 3 C s 68 -5.952767 3 C s
35 -3.728883 2 C s 56 -3.467691 2 C dyy
58 -3.178392 2 C dzz 46 2.731439 2 C pz
11 -2.669675 1 C px 24 -2.614869 1 C dxx
Vector 98 Occ=0.000000D+00 E= 1.425092D+00
MO Center= -7.7D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.832555 3 C s 43 -7.168550 2 C s
44 -6.039122 2 C px 14 -5.287763 1 C s
39 4.432659 2 C s 109 3.528621 4 Cl s
42 -3.299025 2 C pz 126 -3.144031 5 H s
69 2.883827 3 C px 75 2.809475 3 C pz
Vector 99 Occ=0.000000D+00 E= 1.443428D+00
MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.094962 2 C s 39 -12.139987 2 C s
14 -9.601302 1 C s 68 7.872351 3 C s
72 -7.690662 3 C s 44 -3.897127 2 C px
71 3.797942 3 C pz 157 3.451242 8 H s
73 3.350190 3 C px 40 -2.889666 2 C px
Vector 100 Occ=0.000000D+00 E= 1.446676D+00
MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.875219 6 H s 146 -2.875158 7 H s
27 2.155783 1 C dyy 29 -2.155770 1 C dzz
12 -2.053575 1 C py 13 -1.493248 1 C pz
28 -1.397399 1 C dyz 138 -1.402986 6 H s
148 1.402947 7 H s 8 -1.210278 1 C py
Vector 101 Occ=0.000000D+00 E= 1.468530D+00
MO Center= -4.5D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.930750 1 C s 14 11.198976 1 C s
44 8.115719 2 C px 6 -5.854039 1 C s
68 5.028030 3 C s 27 -4.645781 1 C dyy
43 -4.605720 2 C s 24 -4.441797 1 C dxx
29 -4.440503 1 C dzz 109 -4.379960 4 Cl s
Vector 102 Occ=0.000000D+00 E= 1.484020D+00
MO Center= -5.8D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.284352 1 C s 68 -6.674522 3 C s
44 6.460994 2 C px 109 -3.903650 4 Cl s
43 -3.828013 2 C s 73 -3.527932 3 C px
158 -3.535897 8 H s 87 2.921602 3 C dzz
126 -2.851821 5 H s 167 2.763220 9 H s
Vector 103 Occ=0.000000D+00 E= 1.507451D+00
MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.586963 1 C dxy 26 2.608195 1 C dxz
136 2.458010 6 H s 146 -2.458029 7 H s
54 2.116182 2 C dxy 153 -1.698173 7 H py
144 -1.671487 6 H pz 12 -1.617341 1 C py
55 1.538753 2 C dxz 137 1.506746 6 H s
Vector 104 Occ=0.000000D+00 E= 1.513013D+00
MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.187932 3 C s 39 -9.789422 2 C s
14 5.887596 1 C s 72 -5.559437 3 C s
44 3.788671 2 C px 10 3.506200 1 C s
157 -2.432614 8 H s 86 -2.155314 3 C dyz
75 -2.032605 3 C pz 156 -2.016727 8 H s
Vector 105 Occ=0.000000D+00 E= 1.568925D+00
MO Center= -4.4D-01, 5.7D-01, -7.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.570173 3 C s 10 6.699362 1 C s
44 -5.852145 2 C px 43 -3.935528 2 C s
14 -3.850337 1 C s 166 -3.605439 9 H s
69 2.692480 3 C px 156 2.673294 8 H s
167 -2.611423 9 H s 82 2.377157 3 C dxx
Vector 106 Occ=0.000000D+00 E= 1.606078D+00
MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.544708 1 C s 6 5.325660 1 C s
43 -4.819614 2 C s 136 -3.505508 6 H s
146 -3.505497 7 H s 27 3.247277 1 C dyy
29 3.191242 1 C dzz 137 -3.049480 6 H s
147 -3.049474 7 H s 39 2.999979 2 C s
Vector 107 Occ=0.000000D+00 E= 1.698354D+00
MO Center= -6.2D-01, 9.1D-02, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.357791 1 C s 10 -6.531849 1 C s
44 5.088993 2 C px 43 -4.897338 2 C s
6 3.976068 1 C s 39 3.910129 2 C s
126 -3.829052 5 H s 93 3.405490 4 Cl s
109 -3.319401 4 Cl s 55 3.294727 2 C dxz
Vector 108 Occ=0.000000D+00 E= 1.815769D+00
MO Center= 6.9D-01, -4.1D-01, 5.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.238300 4 Cl s 109 -12.497781 4 Cl s
14 12.292567 1 C s 44 6.504004 2 C px
43 -6.191429 2 C s 46 5.536279 2 C pz
72 5.243857 3 C s 119 -4.740724 4 Cl dxx
124 -4.618558 4 Cl dzz 122 -4.517870 4 Cl dyy
Vector 109 Occ=0.000000D+00 E= 1.853789D+00
MO Center= -2.1D-01, 2.3D-01, -3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.301347 4 Cl s 82 5.149337 3 C dxx
166 -4.994618 9 H s 55 -4.312433 2 C dxz
10 -3.914383 1 C s 54 3.135670 2 C dxy
57 2.892980 2 C dyz 26 -2.250896 1 C dxz
58 -2.142758 2 C dzz 86 1.991626 3 C dyz
Vector 110 Occ=0.000000D+00 E= 1.984378D+00
MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.484862 3 C s 93 -6.393084 4 Cl s
156 -6.193073 8 H s 43 -5.690173 2 C s
53 -5.506017 2 C dxx 6 4.946565 1 C s
82 4.913210 3 C dxx 109 4.862968 4 Cl s
87 4.086233 3 C dzz 166 -4.050414 9 H s
Vector 111 Occ=0.000000D+00 E= 2.312792D+00
MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.707232 4 Cl py 101 1.560536 4 Cl py
105 -1.241368 4 Cl pz 102 1.134702 4 Cl pz
107 1.013175 4 Cl py 108 0.736704 4 Cl pz
95 -0.609754 4 Cl py 111 -0.526603 4 Cl py
136 0.521341 6 H s 146 -0.521340 7 H s
Vector 112 Occ=0.000000D+00 E= 2.402467D+00
MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.381978 4 Cl dxy 115 1.004869 4 Cl dxz
120 -0.895688 4 Cl dxy 121 -0.651276 4 Cl dxz
116 0.378381 4 Cl dyy 118 -0.378382 4 Cl dzz
25 0.317167 1 C dxy 54 0.276883 2 C dxy
122 -0.255354 4 Cl dyy 124 0.255353 4 Cl dzz
Vector 113 Occ=0.000000D+00 E= 2.414003D+00
MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.214778 3 C s 14 -7.926614 1 C s
44 -5.668763 2 C px 43 -4.269791 2 C s
46 3.538857 2 C pz 45 -2.573184 2 C py
75 2.294575 3 C pz 15 -2.238757 1 C px
103 -2.077087 4 Cl px 10 1.763267 1 C s
Vector 114 Occ=0.000000D+00 E= 2.445678D+00
MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.210569 2 C s 72 -4.201530 3 C s
10 -3.187110 1 C s 39 3.029342 2 C s
14 -2.405712 1 C s 68 -1.679043 3 C s
46 -1.508291 2 C pz 6 1.314909 1 C s
109 1.231685 4 Cl s 45 1.096715 2 C py
Vector 115 Occ=0.000000D+00 E= 2.510746D+00
MO Center= 6.2D-02, -2.7D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.851829 4 Cl s 72 3.703630 3 C s
14 2.966959 1 C s 46 2.331526 2 C pz
68 2.328988 3 C s 10 -2.105034 1 C s
40 -2.082914 2 C px 43 -2.057326 2 C s
126 -1.913484 5 H s 45 -1.695307 2 C py
Vector 116 Occ=0.000000D+00 E= 2.532224D+00
MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.823123 4 Cl dyy 118 -0.823122 4 Cl dzz
122 -0.721418 4 Cl dyy 124 0.721416 4 Cl dzz
114 -0.667638 4 Cl dxy 120 0.584188 4 Cl dxy
117 -0.533514 4 Cl dyz 136 0.521387 6 H s
146 -0.521389 7 H s 115 -0.485458 4 Cl dxz
Vector 117 Occ=0.000000D+00 E= 2.590890D+00
MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.105350 2 C s 14 2.826042 1 C s
44 2.788780 2 C px 93 -2.759963 4 Cl s
68 -2.496741 3 C s 72 -2.037331 3 C s
82 1.980351 3 C dxx 166 -1.809300 9 H s
119 1.496643 4 Cl dxx 58 -1.417860 2 C dzz
Vector 118 Occ=0.000000D+00 E= 2.603225D+00
MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.158379 6 H s 146 -2.158369 7 H s
12 -1.222191 1 C py 138 -0.921992 6 H s
148 0.921991 7 H s 135 -0.910949 6 H s
145 0.910947 7 H s 13 -0.888686 1 C pz
16 0.892976 1 C py 153 -0.693876 7 H py
Vector 119 Occ=0.000000D+00 E= 2.750665D+00
MO Center= -1.7D-01, -1.1D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.072160 4 Cl s 126 -3.132082 5 H s
14 -3.112376 1 C s 43 3.083333 2 C s
39 -1.854952 2 C s 6 1.678650 1 C s
121 1.517582 4 Cl dxz 57 1.286801 2 C dyz
92 -1.220743 4 Cl s 42 -1.195392 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.808328D+00
MO Center= -3.6D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.806520 6 H s 146 -1.806520 7 H s
12 -1.066682 1 C py 37 -1.009820 2 C py
25 0.795335 1 C dxy 33 0.795211 2 C py
41 0.797639 2 C py 13 -0.775606 1 C pz
38 -0.734264 2 C pz 45 -0.662800 2 C py
Vector 121 Occ=0.000000D+00 E= 2.842130D+00
MO Center= -2.6D-01, 8.0D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.032436 3 C s 14 -4.805178 1 C s
156 4.561690 8 H s 43 -3.494066 2 C s
82 -2.971201 3 C dxx 44 -2.951583 2 C px
64 -2.853361 3 C s 10 2.653460 1 C s
46 2.557894 2 C pz 166 2.462693 9 H s
Vector 122 Occ=0.000000D+00 E= 2.870615D+00
MO Center= 4.2D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.472045 3 C s 14 6.355760 1 C s
44 3.987211 2 C px 166 -3.058830 9 H s
156 -2.613067 8 H s 109 -2.545979 4 Cl s
68 2.437212 3 C s 43 2.373046 2 C s
39 -2.071594 2 C s 136 2.066985 6 H s
Vector 123 Occ=0.000000D+00 E= 2.910611D+00
MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.091757 3 C py 37 -0.903189 2 C py
62 -0.791339 3 C py 67 0.793843 3 C pz
38 -0.656730 2 C pz 33 0.583811 2 C py
63 -0.575401 3 C pz 83 -0.471308 3 C dxy
34 0.424502 2 C pz 85 -0.367895 3 C dyy
Vector 124 Occ=0.000000D+00 E= 2.963180D+00
MO Center= 2.5D-01, 6.2D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.715149 9 H s 40 3.649300 2 C px
69 -3.491709 3 C px 93 -3.469730 4 Cl s
10 2.998656 1 C s 156 -2.396497 8 H s
42 1.824318 2 C pz 39 -1.648279 2 C s
71 -1.490755 3 C pz 43 1.436547 2 C s
Vector 125 Occ=0.000000D+00 E= 3.025834D+00
MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.294567 1 C s 43 -3.801461 2 C s
136 3.650995 6 H s 146 3.650996 7 H s
6 -3.473323 1 C s 126 3.376328 5 H s
166 3.307781 9 H s 64 -3.233305 3 C s
156 2.405467 8 H s 93 2.341969 4 Cl s
Vector 126 Occ=0.000000D+00 E= 3.141150D+00
MO Center= -2.9D-01, 4.3D-01, -5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.806914 1 C s 40 2.568473 2 C px
93 -2.387226 4 Cl s 14 1.801850 1 C s
68 -1.760041 3 C s 72 -1.688980 3 C s
71 -1.430279 3 C pz 136 -1.435328 6 H s
146 -1.435218 7 H s 11 1.353589 1 C px
Vector 127 Occ=0.000000D+00 E= 3.145774D+00
MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.852816 6 H s 146 -1.852897 7 H s
12 -1.207746 1 C py 25 0.972377 1 C dxy
13 -0.878163 1 C pz 77 0.765074 3 C dxy
8 -0.723486 1 C py 26 0.707036 1 C dxz
19 -0.560721 1 C dxy 78 0.556271 3 C dxz
Vector 128 Occ=0.000000D+00 E= 3.173396D+00
MO Center= -7.3D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.302878 2 C s 72 -3.557211 3 C s
39 -2.558034 2 C s 64 2.453012 3 C s
14 -2.150857 1 C s 68 -1.777504 3 C s
46 -1.605202 2 C pz 87 1.593090 3 C dzz
85 1.425330 3 C dyy 93 1.416774 4 Cl s
Vector 129 Occ=0.000000D+00 E= 3.178652D+00
MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.839349 6 H s 146 -0.839396 7 H s
48 -0.585061 2 C dxy 79 0.559566 3 C dyy
81 -0.559568 3 C dzz 37 0.498573 2 C py
49 -0.425421 2 C dxz 38 0.362529 2 C pz
80 -0.362700 3 C dyz 135 -0.357788 6 H s
Vector 130 Occ=0.000000D+00 E= 3.230023D+00
MO Center= -4.9D-01, 4.9D-01, -6.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.925401 3 C dxy 25 0.920101 1 C dxy
19 -0.749931 1 C dxy 78 -0.672878 3 C dxz
26 0.669028 1 C dxz 136 0.631085 6 H s
146 -0.631062 7 H s 20 -0.545296 1 C dxz
83 0.510497 3 C dxy 27 0.417557 1 C dyy
Vector 131 Occ=0.000000D+00 E= 3.260382D+00
MO Center= -3.8D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.189087 2 C s 68 -3.894508 3 C s
14 -3.616227 1 C s 72 -2.778881 3 C s
126 -2.386664 5 H s 82 2.017236 3 C dxx
64 1.844534 3 C s 57 1.412240 2 C dyz
6 1.375022 1 C s 46 -1.342394 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.277655D+00
MO Center= -4.5D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.869142 1 C s 68 2.828381 3 C s
43 -2.554335 2 C s 10 2.538560 1 C s
93 -2.207686 4 Cl s 44 2.161925 2 C px
42 2.041932 2 C pz 40 1.952712 2 C px
69 -1.847362 3 C px 39 -1.754602 2 C s
Vector 133 Occ=0.000000D+00 E= 3.405575D+00
MO Center= -7.4D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.415849 1 C s 72 6.826474 3 C s
43 -5.853977 2 C s 40 5.427332 2 C px
109 -3.114545 4 Cl s 14 3.060143 1 C s
46 3.032196 2 C pz 11 3.001626 1 C px
68 -2.574885 3 C s 45 -2.204781 2 C py
Vector 134 Occ=0.000000D+00 E= 3.466452D+00
MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.054062 1 C dxy 8 1.015975 1 C py
26 -0.766435 1 C dxz 9 0.738743 1 C pz
48 -0.661963 2 C dxy 19 0.601508 1 C dxy
144 0.600700 6 H pz 136 -0.594699 6 H s
146 0.594697 7 H s 153 0.595098 7 H py
Vector 135 Occ=0.000000D+00 E= 3.504452D+00
MO Center= -2.1D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.653298 3 C s 44 -3.205588 2 C px
14 -2.910169 1 C s 68 -2.835081 3 C s
166 -2.528918 9 H s 69 2.087808 3 C px
64 1.949973 3 C s 65 1.885853 3 C px
6 -1.821342 1 C s 136 1.733195 6 H s
Vector 136 Occ=0.000000D+00 E= 3.508047D+00
MO Center= -8.8D-01, 4.1D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.704121 3 C s 10 4.623317 1 C s
43 -3.864672 2 C s 68 -3.071061 3 C s
40 2.798844 2 C px 6 -2.698187 1 C s
11 2.645549 1 C px 42 -1.924555 2 C pz
29 -1.905345 1 C dzz 46 1.886184 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.564394D+00
MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.609735 2 C dxy 12 1.503348 1 C py
25 1.204208 1 C dxy 55 1.170469 2 C dxz
13 1.093116 1 C pz 136 -1.092583 6 H s
146 1.092589 7 H s 48 -0.907716 2 C dxy
26 0.875613 1 C dxz 19 -0.756550 1 C dxy
Vector 138 Occ=0.000000D+00 E= 3.573214D+00
MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.324853 1 C s 72 -3.236994 3 C s
156 -3.146216 8 H s 126 3.129434 5 H s
64 2.804484 3 C s 44 2.518828 2 C px
9 2.033067 1 C pz 43 1.990041 2 C s
109 -1.980840 4 Cl s 10 1.969222 1 C s
Vector 139 Occ=0.000000D+00 E= 3.614446D+00
MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.922192 2 C s 68 -4.427240 3 C s
43 -4.223613 2 C s 72 3.016267 3 C s
42 -2.975887 2 C pz 53 2.607361 2 C dxx
6 -2.506761 1 C s 10 -2.398694 1 C s
24 -2.190394 1 C dxx 69 2.181714 3 C px
Vector 140 Occ=0.000000D+00 E= 3.621579D+00
MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.173580 6 H s 146 -3.173523 7 H s
8 -2.577095 1 C py 9 -1.873879 1 C pz
12 -1.881744 1 C py 13 -1.368257 1 C pz
153 -1.346339 7 H py 27 1.319949 1 C dyy
29 -1.319984 1 C dzz 144 -1.297302 6 H pz
Vector 141 Occ=0.000000D+00 E= 3.672685D+00
MO Center= -4.4D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -4.784502 8 H s 64 4.544842 3 C s
43 3.301377 2 C s 72 -3.179043 3 C s
166 -3.000094 9 H s 82 2.734129 3 C dxx
87 2.550636 3 C dzz 86 -2.341163 3 C dyz
126 -2.136246 5 H s 53 -2.091034 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.689599D+00
MO Center= 2.4D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.980289 2 C dxy 48 -0.759608 2 C dxy
56 0.741385 2 C dyy 58 -0.741386 2 C dzz
55 0.712789 2 C dxz 70 -0.669093 3 C py
50 -0.629191 2 C dyy 52 0.629192 2 C dzz
49 -0.552327 2 C dxz 25 0.538805 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.790010D+00
MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.051910 2 C s 14 3.005571 1 C s
84 -2.654345 3 C dxz 156 2.568536 8 H s
72 1.975736 3 C s 83 1.930035 3 C dxy
67 1.715705 3 C pz 55 1.546060 2 C dxz
6 -1.524718 1 C s 26 1.485549 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.812509D+00
MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.719290 7 H pz 140 0.664976 6 H py
130 -0.588155 5 H py 154 -0.529678 7 H pz
143 -0.493609 6 H py 133 0.450338 5 H py
131 -0.427663 5 H pz 134 0.327452 5 H pz
141 -0.281248 6 H pz 41 0.196786 2 C py
Vector 145 Occ=0.000000D+00 E= 3.821362D+00
MO Center= -5.1D-01, 5.0D-01, -6.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.755686 1 C s 44 4.904156 2 C px
72 -3.417153 3 C s 28 -2.242759 1 C dyz
68 2.048742 3 C s 6 -2.027980 1 C s
40 -1.970423 2 C px 75 -1.854314 3 C pz
158 -1.784716 8 H s 53 1.736928 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.888339D+00
MO Center= -7.4D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.033675 2 C s 166 -3.808659 9 H s
72 -3.550198 3 C s 82 3.195597 3 C dxx
65 2.304566 3 C px 39 -1.811948 2 C s
55 -1.784182 2 C dxz 14 -1.755615 1 C s
40 1.594384 2 C px 172 1.403832 9 H px
Vector 147 Occ=0.000000D+00 E= 3.954083D+00
MO Center= -1.3D+00, 3.9D-01, -5.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.682694 1 C dxy 139 0.629226 6 H px
149 -0.629225 7 H px 8 -0.554794 1 C py
160 0.522422 8 H py 26 0.496405 1 C dxz
19 -0.473398 1 C dxy 136 0.461250 6 H s
146 -0.461255 7 H s 142 -0.433281 6 H px
Vector 148 Occ=0.000000D+00 E= 3.976154D+00
MO Center= 7.5D-01, 8.8D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.776221 9 H py 173 -0.619482 9 H py
171 0.564410 9 H pz 160 0.466233 8 H py
174 -0.450441 9 H pz 77 -0.401808 3 C dxy
83 0.392620 3 C dxy 163 -0.384430 8 H py
70 0.374299 3 C py 161 0.339008 8 H pz
Vector 149 Occ=0.000000D+00 E= 4.009546D+00
MO Center= 2.2D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.706201 3 C dxy 83 -0.697233 3 C dxy
160 0.604936 8 H py 163 -0.549664 8 H py
78 0.513494 3 C dxz 84 -0.506975 3 C dxz
170 -0.509058 9 H py 173 0.474806 9 H py
161 0.439862 8 H pz 164 -0.399671 8 H pz
Vector 150 Occ=0.000000D+00 E= 4.017134D+00
MO Center= -2.0D-01, 6.7D-01, -9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.554737 3 C s 14 -2.690421 1 C s
39 1.860450 2 C s 46 1.774972 2 C pz
44 -1.366990 2 C px 45 -1.290623 2 C py
109 -1.133968 4 Cl s 43 -1.094383 2 C s
53 -1.013399 2 C dxx 68 -0.950274 3 C s
Vector 151 Occ=0.000000D+00 E= 4.052848D+00
MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.673354 1 C s 39 -3.135503 2 C s
68 2.341609 3 C s 156 -1.494800 8 H s
40 -1.385193 2 C px 126 -1.391331 5 H s
11 -1.341987 1 C px 7 -1.221505 1 C px
72 -1.152372 3 C s 137 -1.155003 6 H s
Vector 152 Occ=0.000000D+00 E= 4.114399D+00
MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.772051 1 C py 130 0.771781 5 H py
133 -0.765094 5 H py 13 0.561380 1 C pz
131 0.561182 5 H pz 134 -0.556321 5 H pz
8 -0.515723 1 C py 27 0.499442 1 C dyy
29 -0.499439 1 C dzz 19 0.486434 1 C dxy
Vector 153 Occ=0.000000D+00 E= 4.146090D+00
MO Center= -1.6D+00, 9.7D-02, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.876343 3 C s 39 1.756545 2 C s
14 -1.155205 1 C s 28 -1.153465 1 C dyz
55 -1.073805 2 C dxz 82 1.076082 3 C dxx
71 -1.034775 3 C pz 42 -0.973877 2 C pz
13 0.920631 1 C pz 40 0.838589 2 C px
Vector 154 Occ=0.000000D+00 E= 4.159795D+00
MO Center= -1.8D-01, 6.9D-01, -9.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.811434 2 C s 68 -2.994227 3 C s
55 2.107069 2 C dxz 54 -1.532098 2 C dxy
166 1.464496 9 H s 82 -1.415029 3 C dxx
14 1.282758 1 C s 72 -1.269603 3 C s
69 1.229981 3 C px 57 -1.172093 2 C dyz
Vector 155 Occ=0.000000D+00 E= 4.182801D+00
MO Center= -6.6D-01, 6.6D-01, -9.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.433763 3 C s 64 -2.746053 3 C s
39 -2.695004 2 C s 82 -2.699750 3 C dxx
166 2.132563 9 H s 57 -2.095335 2 C dyz
14 -1.678517 1 C s 43 1.539941 2 C s
58 1.531999 2 C dzz 126 1.387121 5 H s
Vector 156 Occ=0.000000D+00 E= 4.264080D+00
MO Center= -1.3D+00, 2.6D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.472356 2 C s 10 3.281526 1 C s
93 -2.462282 4 Cl s 68 2.089432 3 C s
166 -2.013210 9 H s 82 1.710637 3 C dxx
11 1.557161 1 C px 42 1.473678 2 C pz
57 1.438317 2 C dyz 72 1.402866 3 C s
Vector 157 Occ=0.000000D+00 E= 4.478925D+00
MO Center= -2.7D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.693431 2 C s 72 4.506490 3 C s
14 4.461625 1 C s 109 -3.459616 4 Cl s
68 -3.424720 3 C s 39 3.180325 2 C s
93 2.548831 4 Cl s 46 2.471057 2 C pz
156 2.057046 8 H s 10 1.793434 1 C s
Vector 158 Occ=0.000000D+00 E= 4.593811D+00
MO Center= 6.1D-01, -3.3D-01, 4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.084941 4 Cl s 92 6.287403 4 Cl s
14 6.072334 1 C s 109 -5.747656 4 Cl s
119 -3.976315 4 Cl dxx 122 -3.866676 4 Cl dyy
124 -3.842254 4 Cl dzz 91 -3.415007 4 Cl s
44 3.011476 2 C px 116 -2.938231 4 Cl dyy
Vector 159 Occ=0.000000D+00 E= 4.771440D+00
MO Center= -5.7D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.517114 4 Cl s 109 -2.805690 4 Cl s
14 -2.735786 1 C s 43 2.521250 2 C s
6 -2.492569 1 C s 53 2.492417 2 C dxx
64 -2.308044 3 C s 82 -2.271128 3 C dxx
166 2.277484 9 H s 35 2.219299 2 C s
Vector 160 Occ=0.000000D+00 E= 5.067782D+00
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.136114 1 C s 44 3.313040 2 C px
109 -2.300908 4 Cl s 72 -2.212774 3 C s
73 -1.668490 3 C px 167 1.360140 9 H s
65 1.335622 3 C px 93 1.330879 4 Cl s
75 -1.207518 3 C pz 157 -1.112753 8 H s
Vector 161 Occ=0.000000D+00 E= 5.070476D+00
MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.164830 1 C py 136 -0.872686 6 H s
146 0.872686 7 H s 150 0.859497 7 H py
9 0.846977 1 C pz 141 0.797991 6 H pz
19 -0.738673 1 C dxy 21 -0.598412 1 C dyy
23 0.598411 1 C dzz 20 -0.537109 1 C dxz
Vector 162 Occ=0.000000D+00 E= 5.106251D+00
MO Center= -1.1D-02, 7.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.689166 2 C s 14 -2.886455 1 C s
36 2.027023 2 C px 67 -1.984939 3 C pz
44 -1.963928 2 C px 39 -1.942237 2 C s
35 1.714112 2 C s 72 -1.633959 3 C s
38 -1.526904 2 C pz 84 1.456300 3 C dxz
Vector 163 Occ=0.000000D+00 E= 5.210261D+00
MO Center= -1.4D+00, 4.8D-01, -6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.701785 2 C s 14 -1.852562 1 C s
55 -1.844895 2 C dxz 57 1.543348 2 C dyz
82 1.516082 3 C dxx 126 -1.405383 5 H s
44 -1.356067 2 C px 9 -1.344156 1 C pz
54 1.341466 2 C dxy 39 -1.289181 2 C s
Vector 164 Occ=0.000000D+00 E= 8.662440D+00
MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.837492 2 C s 39 -5.120900 2 C s
64 -5.089491 3 C s 35 -4.764096 2 C s
72 -3.420550 3 C s 14 -3.327192 1 C s
68 -3.030840 3 C s 47 2.376274 2 C dxx
50 2.364064 2 C dyy 52 2.354443 2 C dzz
Vector 165 Occ=0.000000D+00 E= 8.849318D+00
MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.430208 1 C s 6 6.472428 1 C s
14 3.601827 1 C s 21 -3.115217 1 C dyy
23 -3.111453 1 C dzz 18 -3.075219 1 C dxx
43 -2.868061 2 C s 29 -2.481674 1 C dzz
27 -2.441404 1 C dyy 24 -2.397747 1 C dxx
Vector 166 Occ=0.000000D+00 E= 8.969908D+00
MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.455745 2 C s 68 -6.147365 3 C s
64 -4.450240 3 C s 35 4.097369 2 C s
43 -3.271373 2 C s 72 3.072181 3 C s
10 -2.682794 1 C s 79 2.291753 3 C dyy
81 2.291985 3 C dzz 76 2.273175 3 C dxx
Vector 167 Occ=0.000000D+00 E= 1.440502D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.273639 4 Cl s 92 4.877685 4 Cl s
90 -3.143875 4 Cl s 109 -3.087540 4 Cl s
113 -2.629277 4 Cl dxx 116 -2.632504 4 Cl dyy
118 -2.633045 4 Cl dzz 14 2.283509 1 C s
119 -2.087003 4 Cl dxx 122 -2.072579 4 Cl dyy
Vector 168 Occ=0.000000D+00 E= 2.596985D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.789286 4 Cl py 95 2.764684 4 Cl py
99 2.028155 4 Cl pz 96 2.010266 4 Cl pz
101 -1.973074 4 Cl py 102 -1.434668 4 Cl pz
104 1.049728 4 Cl py 105 0.763281 4 Cl pz
107 -0.509259 4 Cl py 108 -0.370294 4 Cl pz
Vector 169 Occ=0.000000D+00 E= 2.625977D+01
MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.994651 3 C s 97 -3.095953 4 Cl px
94 -3.076852 4 Cl px 14 -2.920637 1 C s
43 -2.583936 2 C s 44 -2.378204 2 C px
100 2.240219 4 Cl px 46 1.804146 2 C pz
45 -1.311836 2 C py 103 -1.292721 4 Cl px
Vector 170 Occ=0.000000D+00 E= 2.747813D+01
MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.592265 4 Cl pz 99 2.578902 4 Cl pz
10 2.390204 1 C s 102 -2.068338 4 Cl pz
43 -1.888737 2 C s 95 -1.884897 4 Cl py
98 -1.875180 4 Cl py 105 1.694122 4 Cl pz
94 1.632696 4 Cl px 97 1.624481 4 Cl px
Vector 171 Occ=0.000000D+00 E= 3.478327D+01
MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.357511 2 C s 64 -5.367622 3 C s
39 -4.832121 2 C s 68 -4.778516 3 C s
14 -4.078491 1 C s 60 3.341680 3 C s
35 -3.186956 2 C s 72 -2.811287 3 C s
31 2.717325 2 C s 6 -2.103384 1 C s
Vector 172 Occ=0.000000D+00 E= 3.551410D+01
MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.880821 1 C s 6 5.728019 1 C s
2 -4.396987 1 C s 14 3.012250 1 C s
29 -2.731799 1 C dzz 21 -2.694544 1 C dyy
23 -2.686460 1 C dzz 18 -2.647274 1 C dxx
24 -2.652866 1 C dxx 27 -2.642451 1 C dyy
Vector 173 Occ=0.000000D+00 E= 3.580927D+01
MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.645817 2 C s 68 -6.803495 3 C s
43 -5.571366 2 C s 72 4.464838 3 C s
35 4.340831 2 C s 31 -3.605227 2 C s
64 -3.118154 3 C s 60 2.827817 3 C s
53 -2.523187 2 C dxx 56 -2.479171 2 C dyy
Vector 174 Occ=0.000000D+00 E= 2.213879D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.979050 4 Cl s 90 -1.766030 4 Cl s
88 -1.555287 4 Cl s 93 1.188006 4 Cl s
92 1.091588 4 Cl s 91 0.776988 4 Cl s
109 -0.712563 4 Cl s 113 -0.622723 4 Cl dxx
116 -0.623296 4 Cl dyy 118 -0.623395 4 Cl dzz
center of mass
--------------
x = 0.11241979 y = -0.08313461 z = 0.11433383
moments of inertia (a.u.)
------------------
314.262508160709 44.819045028919 -61.638752226833
44.819045028919 438.722793937675 144.181183213497
-61.638752226833 144.181183213497 345.270467237505
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.443945 -0.061557 -0.061557 -0.320832
1 0 1 0 0.296813 0.041458 0.041458 0.213897
1 0 0 1 -0.408202 -0.057023 -0.057023 -0.294157
2 2 0 0 -22.059583 -82.774108 -82.774108 143.488633
2 1 1 0 0.096295 10.691331 10.691331 -21.286367
2 1 0 1 -0.132435 -14.703572 -14.703572 29.274708
2 0 2 0 -24.117232 -43.548217 -43.548217 62.979202
2 0 1 1 -0.972744 39.021952 39.021952 -79.016648
2 0 0 2 -23.486739 -68.840647 -68.840647 114.194556
Line search:
step= 1.00 grad=-1.6D-07 hess= 5.6D-08 energy= -577.262030 mode=accept
new step= 1.00 predicted energy= -577.262030
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
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 -1.62386663 0.21043005 -0.28939999
2 C 6.0000 -0.14035734 0.26183301 -0.36009390
3 C 6.0000 0.58682953 0.91165509 -1.25378345
4 Cl 17.0000 0.65609006 -0.65578258 0.90188621
5 H 1.0000 -2.05975530 0.79781976 -1.09722470
6 H 1.0000 -1.97839419 0.60356054 0.66541480
7 H 1.0000 -1.97839388 -0.81907661 -0.36901984
8 H 1.0000 0.09080904 1.47747860 -2.03195079
9 H 1.0000 1.66679306 0.89820186 -1.23528231
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 149.4072257994
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3208319505 0.2138965668 -0.2941572619
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Time after variat. SCF: 16.2
Time prior to 1st pass: 16.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620303479 -7.27D+02 1.14D-06 1.50D-08 16.4
d= 0,ls=0.0,diis 2 -577.2620303457 2.28D-09 7.34D-07 3.25D-08 16.7
Total DFT energy = -577.262030345662
One electron energy = -1088.585904873738
Coulomb energy = 407.983936168791
Exchange-Corr. energy = -46.067287440077
Nuclear repulsion energy = 149.407225799361
Numeric. integr. density = 39.999997040375
Total iterative time = 0.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017285D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.653837 4 Cl s 88 0.411801 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.029830D+01
MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565138 2 C s 31 0.455230 2 C s
39 0.057579 2 C s 43 -0.051008 2 C s
72 0.028468 3 C s
Vector 3 Occ=2.000000D+00 E=-1.023550D+01
MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565108 1 C s 2 0.455035 1 C s
10 0.052195 1 C s 6 0.029530 1 C s
Vector 4 Occ=2.000000D+00 E=-1.022801D+01
MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565000 3 C s 60 0.455122 3 C s
68 0.049266 3 C s 64 0.031057 3 C s
Vector 5 Occ=2.000000D+00 E=-9.538095D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.609815 4 Cl s 90 0.503287 4 Cl s
89 -0.328080 4 Cl s 88 -0.121795 4 Cl s
Vector 6 Occ=2.000000D+00 E=-7.274585D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.886155 4 Cl pz 95 -0.644344 4 Cl py
94 0.560939 4 Cl px 99 0.237937 4 Cl pz
98 -0.173010 4 Cl py 97 0.150614 4 Cl px
102 0.039056 4 Cl pz 101 -0.028399 4 Cl py
Vector 7 Occ=2.000000D+00 E=-7.265632D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.996027 4 Cl py 96 0.724234 4 Cl pz
98 0.267369 4 Cl py 99 0.194410 4 Cl pz
101 0.042995 4 Cl py 102 0.031262 4 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.265124D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.096206 4 Cl px 96 -0.453921 4 Cl pz
95 0.330055 4 Cl py 97 0.294256 4 Cl px
99 -0.121848 4 Cl pz 98 0.088598 4 Cl py
100 0.047268 4 Cl px
Vector 9 Occ=2.000000D+00 E=-9.055655D-01
MO Center= 2.1D-01, -1.6D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.511501 4 Cl s 35 0.297422 2 C s
91 -0.286678 4 Cl s 93 0.189931 4 Cl s
90 -0.155543 4 Cl s 109 0.131834 4 Cl s
6 0.129589 1 C s 64 0.129964 3 C s
14 -0.128083 1 C s 31 -0.106036 2 C s
Vector 10 Occ=2.000000D+00 E=-7.917840D-01
MO Center= -1.6D-01, 9.8D-02, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.460397 4 Cl s 91 -0.254094 4 Cl s
6 -0.236785 1 C s 64 -0.215800 3 C s
35 -0.208974 2 C s 93 0.188856 4 Cl s
90 -0.137936 4 Cl s 14 -0.135082 1 C s
109 0.121921 4 Cl s 2 0.088869 1 C s
Vector 11 Occ=2.000000D+00 E=-7.324273D-01
MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.331859 1 C s 64 -0.327341 3 C s
36 -0.122585 2 C px 2 -0.119685 1 C s
72 -0.119466 3 C s 60 0.114807 3 C s
10 0.100949 1 C s 68 -0.095623 3 C s
32 -0.084789 2 C px 1 -0.079739 1 C s
Vector 12 Occ=2.000000D+00 E=-5.669185D-01
MO Center= 5.5D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.338578 2 C s 64 -0.207361 3 C s
92 -0.200722 4 Cl s 93 -0.150677 4 Cl s
105 -0.125757 4 Cl pz 7 0.124564 1 C px
6 -0.119016 1 C s 91 0.114677 4 Cl s
156 -0.109015 8 H s 31 -0.104120 2 C s
Vector 13 Occ=2.000000D+00 E=-4.967033D-01
MO Center= 8.0D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.190710 3 C px 166 0.182363 9 H s
105 -0.157888 4 Cl pz 93 -0.147182 4 Cl s
61 0.138641 3 C px 92 -0.123678 4 Cl s
38 0.116460 2 C pz 104 0.114804 4 Cl py
165 0.112235 9 H s 9 0.105181 1 C pz
Vector 14 Occ=2.000000D+00 E=-4.724919D-01
MO Center= -3.5D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.231440 3 C s 36 0.177102 2 C px
67 0.172991 3 C pz 156 -0.164828 8 H s
7 -0.162916 1 C px 103 0.151168 4 Cl px
126 0.128972 5 H s 66 -0.125786 3 C py
32 0.121808 2 C px 63 0.121606 3 C pz
Vector 15 Occ=2.000000D+00 E=-4.533415D-01
MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.211138 1 C py 136 0.184251 6 H s
146 -0.184252 7 H s 9 0.153524 1 C pz
4 0.145093 1 C py 12 0.123937 1 C py
135 0.121249 6 H s 145 -0.121249 7 H s
37 0.120420 2 C py 5 0.105500 1 C pz
Vector 16 Occ=2.000000D+00 E=-4.077630D-01
MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.201474 5 H s 9 0.195775 1 C pz
8 -0.142352 1 C py 65 -0.142424 3 C px
5 0.136243 1 C pz 125 -0.129633 5 H s
136 0.125290 6 H s 146 0.125290 7 H s
166 -0.125555 9 H s 13 0.120903 1 C pz
Vector 17 Occ=2.000000D+00 E=-3.896926D-01
MO Center= 1.7D-01, 3.5D-01, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.234154 4 Cl pz 104 -0.170259 4 Cl py
156 -0.160091 8 H s 7 0.158139 1 C px
36 -0.152191 2 C px 65 0.150315 3 C px
96 -0.150160 4 Cl pz 14 0.137460 1 C s
166 0.135376 9 H s 102 0.111015 4 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.607239D-01
MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.369527 4 Cl py 105 0.268692 4 Cl pz
95 -0.222396 4 Cl py 107 0.212553 4 Cl py
96 -0.161709 4 Cl pz 101 0.162379 4 Cl py
108 0.154552 4 Cl pz 102 0.118070 4 Cl pz
37 0.114199 2 C py 8 -0.105052 1 C py
Vector 19 Occ=2.000000D+00 E=-3.233454D-01
MO Center= 5.1D-01, -5.3D-01, 7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.623472 3 C s 103 0.500478 4 Cl px
106 0.330601 4 Cl px 14 -0.310645 1 C s
94 -0.304089 4 Cl px 44 -0.263641 2 C px
43 -0.241795 2 C s 100 0.226501 4 Cl px
46 0.205879 2 C pz 105 -0.192286 4 Cl pz
Vector 20 Occ=2.000000D+00 E=-2.700282D-01
MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.262450 4 Cl py 66 -0.215651 3 C py
105 0.190834 4 Cl pz 107 0.189064 4 Cl py
70 -0.187034 3 C py 37 -0.175718 2 C py
67 -0.156805 3 C pz 95 -0.155434 4 Cl py
41 -0.145331 2 C py 62 -0.138335 3 C py
Vector 21 Occ=0.000000D+00 E=-7.424396D-03
MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.690031 2 C py 74 -0.604853 3 C py
46 0.501750 2 C pz 138 -0.479165 6 H s
148 0.479171 7 H s 75 -0.439794 3 C pz
41 0.362962 2 C py 70 -0.285919 3 C py
42 0.263917 2 C pz 37 0.240789 2 C py
Vector 22 Occ=0.000000D+00 E=-3.344950D-04
MO Center= -1.4D+00, 7.0D-01, -9.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.341786 1 C s 43 -4.165422 2 C s
72 1.852680 3 C s 158 -1.302903 8 H s
128 -1.194158 5 H s 44 1.125360 2 C px
138 -1.022401 6 H s 148 -1.022397 7 H s
15 0.578993 1 C px 168 -0.559883 9 H s
Vector 23 Occ=0.000000D+00 E= 2.216245D-02
MO Center= -8.4D-01, 2.4D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.742625 2 C s 72 -2.581609 3 C s
158 2.410056 8 H s 109 -1.922127 4 Cl s
14 1.604664 1 C s 138 -1.569502 6 H s
148 -1.569503 7 H s 73 1.189087 3 C px
168 -1.045773 9 H s 128 0.809785 5 H s
Vector 24 Occ=0.000000D+00 E= 2.556116D-02
MO Center= 1.2D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.011916 1 C s 168 3.720970 9 H s
72 -3.142171 3 C s 44 3.110072 2 C px
109 -2.148908 4 Cl s 73 -2.068284 3 C px
43 -2.052576 2 C s 128 -1.555533 5 H s
46 1.085791 2 C pz 15 0.905052 1 C px
Vector 25 Occ=0.000000D+00 E= 3.434679D-02
MO Center= 3.6D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.027156 1 C s 109 -7.325377 4 Cl s
44 6.337361 2 C px 43 -5.666309 2 C s
46 4.537860 2 C pz 72 4.541629 3 C s
73 -4.085917 3 C px 158 -3.587677 8 H s
45 -3.299589 2 C py 168 2.734032 9 H s
Vector 26 Occ=0.000000D+00 E= 4.795806D-02
MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.469451 6 H s 148 -3.469470 7 H s
16 -1.067169 1 C py 17 -0.775943 1 C pz
45 0.311172 2 C py 46 0.226191 2 C pz
137 -0.212042 6 H s 147 0.212031 7 H s
70 -0.143439 3 C py 41 0.114520 2 C py
Vector 27 Occ=0.000000D+00 E= 5.653616D-02
MO Center= -7.6D-01, 7.8D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.213223 2 C s 14 -6.025007 1 C s
158 -4.514166 8 H s 128 4.093528 5 H s
168 3.754051 9 H s 72 -3.115937 3 C s
15 -1.909917 1 C px 75 -1.704761 3 C pz
73 -1.533809 3 C px 17 1.415034 1 C pz
Vector 28 Occ=0.000000D+00 E= 6.288609D-02
MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.049085 2 C s 72 -15.869041 3 C s
14 -10.915547 1 C s 46 -6.313350 2 C pz
109 5.890520 4 Cl s 45 4.590585 2 C py
73 4.187355 3 C px 15 -3.351275 1 C px
44 -3.125974 2 C px 128 -2.388004 5 H s
Vector 29 Occ=0.000000D+00 E= 8.549419D-02
MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.886678 3 C s 46 5.683657 2 C pz
14 -4.990523 1 C s 109 -4.382179 4 Cl s
45 -4.132715 2 C py 128 -3.538015 5 H s
17 -3.301373 1 C pz 44 -2.803197 2 C px
16 2.400498 1 C py 73 -1.806872 3 C px
Vector 30 Occ=0.000000D+00 E= 8.916099D-02
MO Center= -3.7D-01, 9.5D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.520782 6 H s 148 -2.520803 7 H s
16 -2.035314 1 C py 17 -1.479900 1 C pz
74 -1.201024 3 C py 45 1.164705 2 C py
75 -0.873326 3 C pz 46 0.846815 2 C pz
137 0.751029 6 H s 147 -0.751039 7 H s
Vector 31 Occ=0.000000D+00 E= 9.771151D-02
MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.573854 1 C py 17 1.144381 1 C pz
111 -1.009942 4 Cl py 112 -0.734356 4 Cl pz
138 -0.662217 6 H s 148 0.662224 7 H s
45 -0.529542 2 C py 137 -0.500110 6 H s
147 0.500115 7 H s 107 0.487348 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.095293D-01
MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.088057 1 C s 72 -18.120705 3 C s
44 15.849768 2 C px 43 -9.411201 2 C s
158 -7.623394 8 H s 15 7.569131 1 C px
75 -5.998955 3 C pz 46 -5.397977 2 C pz
168 4.639881 9 H s 74 4.361976 3 C py
Vector 33 Occ=0.000000D+00 E= 1.148772D-01
MO Center= -3.5D-01, 2.0D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.212173 2 C s 72 -27.167729 3 C s
44 8.694195 2 C px 75 -5.874244 3 C pz
128 5.030812 5 H s 46 -4.568798 2 C pz
109 -4.524524 4 Cl s 73 4.338637 3 C px
74 4.271302 3 C py 45 3.322085 2 C py
Vector 34 Occ=0.000000D+00 E= 1.294426D-01
MO Center= -1.7D+00, 1.9D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.171268 1 C s 44 5.583880 2 C px
109 -4.104965 4 Cl s 138 -3.721370 6 H s
148 -3.721452 7 H s 168 -2.238604 9 H s
75 -2.175788 3 C pz 128 -1.783741 5 H s
46 1.641455 2 C pz 74 1.582076 3 C py
Vector 35 Occ=0.000000D+00 E= 1.347879D-01
MO Center= -2.8D-01, 9.3D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.800724 6 H s 148 -4.800711 7 H s
16 -3.997942 1 C py 17 -2.906934 1 C pz
45 1.476610 2 C py 111 -1.435497 4 Cl py
137 1.227773 6 H s 147 -1.227783 7 H s
46 1.073540 2 C pz 112 -1.043811 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.395544D-01
MO Center= -1.4D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.367010 1 C s 72 -13.101144 3 C s
15 5.063151 1 C px 44 3.866810 2 C px
73 2.995783 3 C px 75 -2.621320 3 C pz
46 -2.046087 2 C pz 74 1.906033 3 C py
68 1.591196 3 C s 43 -1.576695 2 C s
Vector 37 Occ=0.000000D+00 E= 1.511629D-01
MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.385156 3 C s 44 -11.425189 2 C px
14 -11.198014 1 C s 43 -10.969522 2 C s
109 9.877949 4 Cl s 168 -7.387949 9 H s
73 6.015999 3 C px 75 5.598043 3 C pz
46 -4.745299 2 C pz 74 -4.070472 3 C py
Vector 38 Occ=0.000000D+00 E= 1.551767D-01
MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.102953 8 H s 44 -5.241554 2 C px
72 -5.020433 3 C s 75 4.634466 3 C pz
43 4.253176 2 C s 74 -3.369815 3 C py
46 -3.165770 2 C pz 14 -3.105482 1 C s
15 -2.363108 1 C px 45 2.301872 2 C py
Vector 39 Occ=0.000000D+00 E= 1.584437D-01
MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.754516 2 C py 46 3.457514 2 C pz
74 -2.068558 3 C py 75 -1.504114 3 C pz
111 -1.483204 4 Cl py 16 -1.241197 1 C py
112 -1.078352 4 Cl pz 138 -1.016183 6 H s
148 1.016251 7 H s 17 -0.902707 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.591562D-01
MO Center= -2.9D-01, 3.4D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.394723 3 C px 43 8.416453 2 C s
14 -8.197428 1 C s 44 -7.660234 2 C px
72 -7.209109 3 C s 109 7.244057 4 Cl s
168 -7.200922 9 H s 46 -6.244382 2 C pz
128 6.031728 5 H s 45 4.540713 2 C py
Vector 41 Occ=0.000000D+00 E= 1.680271D-01
MO Center= -3.8D-01, 5.0D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.814126 2 C s 72 -19.891500 3 C s
128 9.313442 5 H s 158 -9.195739 8 H s
44 8.199424 2 C px 75 -7.415530 3 C pz
46 -6.657101 2 C pz 17 5.653976 1 C pz
74 5.391995 3 C py 45 4.840539 2 C py
Vector 42 Occ=0.000000D+00 E= 1.867523D-01
MO Center= -8.7D-01, 6.8D-01, -9.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.792044 3 C s 43 -25.235223 2 C s
46 7.849435 2 C pz 44 -7.156941 2 C px
45 -5.707507 2 C py 75 4.156489 3 C pz
128 -3.500725 5 H s 74 -3.022276 3 C py
168 -2.381860 9 H s 157 -2.252794 8 H s
Vector 43 Occ=0.000000D+00 E= 1.911647D-01
MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.027466 6 H s 148 -4.027432 7 H s
16 -2.259126 1 C py 45 2.101874 2 C py
137 -2.035454 6 H s 147 2.035455 7 H s
17 -1.642565 1 C pz 46 1.527693 2 C pz
12 1.476907 1 C py 13 1.073918 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.027762D-01
MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -60.760484 2 C s 14 56.589880 1 C s
72 30.629174 3 C s 44 24.958246 2 C px
109 -22.392460 4 Cl s 46 16.855150 2 C pz
15 13.031537 1 C px 45 -12.255717 2 C py
73 -11.450812 3 C px 158 -5.458587 8 H s
Vector 45 Occ=0.000000D+00 E= 2.228113D-01
MO Center= 4.2D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 98.990131 3 C s 14 -68.220883 1 C s
44 -45.383838 2 C px 46 28.911439 2 C pz
43 -28.478241 2 C s 45 -21.022158 2 C py
75 17.408861 3 C pz 15 -16.818990 1 C px
74 -12.658380 3 C py 73 -10.029709 3 C px
Vector 46 Occ=0.000000D+00 E= 2.369941D-01
MO Center= 1.7D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 66.948491 3 C s 43 -45.758049 2 C s
44 -32.395557 2 C px 14 -27.881223 1 C s
75 13.926906 3 C pz 109 13.689576 4 Cl s
46 10.253891 2 C pz 74 -10.126573 3 C py
15 -8.022080 1 C px 45 -7.455836 2 C py
Vector 47 Occ=0.000000D+00 E= 2.456525D-01
MO Center= -7.3D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.832825 2 C s 109 -20.221251 4 Cl s
72 -10.123468 3 C s 44 5.406530 2 C px
112 4.630299 4 Cl pz 73 4.194539 3 C px
158 3.989416 8 H s 93 3.723154 4 Cl s
46 3.646666 2 C pz 168 -3.464455 9 H s
Vector 48 Occ=0.000000D+00 E= 2.986966D-01
MO Center= -1.4D+00, 2.7D-02, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.272275 1 C s 109 -11.438023 4 Cl s
10 5.970487 1 C s 46 5.846277 2 C pz
137 -5.318479 6 H s 147 -5.318481 7 H s
72 5.109728 3 C s 39 -4.280641 2 C s
45 -4.250979 2 C py 127 -3.598647 5 H s
Vector 49 Occ=0.000000D+00 E= 3.399436D-01
MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.903795 1 C s 44 12.964803 2 C px
109 -9.046153 4 Cl s 43 -8.866625 2 C s
73 -8.636678 3 C px 46 5.712817 2 C pz
10 5.163139 1 C s 168 4.443901 9 H s
45 -4.153928 2 C py 40 4.064519 2 C px
Vector 50 Occ=0.000000D+00 E= 3.569455D-01
MO Center= 2.2D-01, 7.0D-01, -9.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.114966 1 C s 44 24.093792 2 C px
109 -12.436865 4 Cl s 72 -10.256364 3 C s
39 -9.202379 2 C s 73 -9.153914 3 C px
75 -9.041959 3 C pz 158 -8.962513 8 H s
68 6.884741 3 C s 74 6.574622 3 C py
Vector 51 Occ=0.000000D+00 E= 4.126240D-01
MO Center= -3.7D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.697743 1 C py 137 -1.551725 6 H s
147 1.551674 7 H s 17 1.234450 1 C pz
138 -1.150265 6 H s 148 1.150237 7 H s
136 0.692867 6 H s 146 -0.692863 7 H s
45 -0.593765 2 C py 120 0.500245 4 Cl dxy
Vector 52 Occ=0.000000D+00 E= 4.155685D-01
MO Center= 9.9D-02, 2.1D-01, -2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.751707 3 C s 14 -23.994967 1 C s
44 -17.467599 2 C px 43 -9.939588 2 C s
68 9.742567 3 C s 46 9.454937 2 C pz
45 -6.874899 2 C py 10 -5.574116 1 C s
75 4.002584 3 C pz 15 -3.484289 1 C px
Vector 53 Occ=0.000000D+00 E= 4.191477D-01
MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.069188 3 C s 43 -6.529042 2 C s
44 -5.289896 2 C px 73 4.505817 3 C px
158 4.517821 8 H s 168 -4.408971 9 H s
93 -4.187914 4 Cl s 75 4.112833 3 C pz
10 3.411152 1 C s 46 3.425732 2 C pz
Vector 54 Occ=0.000000D+00 E= 4.312368D-01
MO Center= -1.1D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.772914 2 C s 72 -22.704607 3 C s
14 -14.262547 1 C s 46 -8.054527 2 C pz
39 -5.961361 2 C s 45 5.856640 2 C py
73 5.736208 3 C px 109 5.666646 4 Cl s
44 -2.580493 2 C px 35 2.461051 2 C s
Vector 55 Occ=0.000000D+00 E= 4.481505D-01
MO Center= -9.8D-01, 3.6D-02, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.094507 1 C py 17 1.522915 1 C pz
138 -1.446988 6 H s 148 1.447030 7 H s
137 -1.344387 6 H s 147 1.344406 7 H s
45 -1.124418 2 C py 46 -0.817652 2 C pz
136 0.684775 6 H s 146 -0.684792 7 H s
Vector 56 Occ=0.000000D+00 E= 4.512555D-01
MO Center= 2.5D-01, -3.8D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.037323 4 Cl py 111 -0.953077 4 Cl py
108 0.754249 4 Cl pz 112 -0.692983 4 Cl pz
45 0.592048 2 C py 136 0.518682 6 H s
146 -0.518673 7 H s 120 0.493932 4 Cl dxy
46 0.430624 2 C pz 12 -0.418114 1 C py
Vector 57 Occ=0.000000D+00 E= 4.516589D-01
MO Center= -3.4D-01, 2.1D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.545931 2 C s 14 14.274278 1 C s
10 9.847384 1 C s 44 5.540852 2 C px
46 4.146649 2 C pz 109 -3.958833 4 Cl s
72 3.296702 3 C s 45 -3.015131 2 C py
6 -2.988084 1 C s 128 -2.896564 5 H s
Vector 58 Occ=0.000000D+00 E= 4.771512D-01
MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.728309 1 C s 43 -11.757674 2 C s
44 10.877500 2 C px 39 8.439510 2 C s
72 -6.478344 3 C s 10 -6.417627 1 C s
109 -5.909454 4 Cl s 15 4.651118 1 C px
35 -2.793936 2 C s 6 2.219121 1 C s
Vector 59 Occ=0.000000D+00 E= 4.842816D-01
MO Center= 3.6D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.353538 4 Cl py 108 0.984209 4 Cl pz
137 0.826985 6 H s 147 -0.826974 7 H s
111 -0.783028 4 Cl py 104 -0.646135 4 Cl py
112 -0.569354 4 Cl pz 105 -0.469823 4 Cl pz
70 0.407511 3 C py 12 -0.396452 1 C py
Vector 60 Occ=0.000000D+00 E= 4.897956D-01
MO Center= 4.3D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.317483 2 C s 72 -12.480807 3 C s
14 -6.842305 1 C s 109 -5.745331 4 Cl s
168 4.970394 9 H s 73 -3.843509 3 C px
44 3.308596 2 C px 39 2.906405 2 C s
75 -2.638843 3 C pz 167 2.511445 9 H s
Vector 61 Occ=0.000000D+00 E= 5.115577D-01
MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.563583 1 C s 43 -7.674061 2 C s
44 7.058359 2 C px 15 3.470849 1 C px
10 3.164758 1 C s 158 -3.132696 8 H s
68 -3.098792 3 C s 128 2.786742 5 H s
109 -2.751227 4 Cl s 75 -1.875465 3 C pz
Vector 62 Occ=0.000000D+00 E= 5.365543D-01
MO Center= -5.5D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -27.054626 3 C s 43 25.259544 2 C s
14 -10.092516 1 C s 109 10.022863 4 Cl s
46 -9.932866 2 C pz 39 -8.787481 2 C s
45 7.222433 2 C py 73 5.011796 3 C px
68 4.037958 3 C s 128 3.969650 5 H s
Vector 63 Occ=0.000000D+00 E= 5.464218D-01
MO Center= 4.1D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.757863 2 C s 14 -15.484727 1 C s
68 -10.886481 3 C s 44 -6.395811 2 C px
10 -5.940922 1 C s 72 -4.768637 3 C s
15 -3.967467 1 C px 64 3.857080 3 C s
73 3.814486 3 C px 46 -3.417536 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.464372D-01
MO Center= -1.2D-01, 4.7D-01, -6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.836610 2 C py 16 -0.786149 1 C py
138 0.781390 6 H s 148 -0.782700 7 H s
12 0.762980 1 C py 111 -0.607649 4 Cl py
46 0.600251 2 C pz 70 -0.592991 3 C py
17 -0.569384 1 C pz 13 0.555434 1 C pz
Vector 65 Occ=0.000000D+00 E= 5.603963D-01
MO Center= -1.3D+00, 1.6D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.978684 6 H s 148 -2.978735 7 H s
12 2.774795 1 C py 137 -2.221441 6 H s
147 2.221531 7 H s 13 2.017623 1 C pz
16 -1.581157 1 C py 17 -1.149755 1 C pz
136 -0.919520 6 H s 146 0.919536 7 H s
Vector 66 Occ=0.000000D+00 E= 5.711041D-01
MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.448541 1 C s 39 8.069173 2 C s
44 7.645819 2 C px 68 -6.669432 3 C s
10 6.300413 1 C s 43 -5.401124 2 C s
15 4.327602 1 C px 109 -3.609158 4 Cl s
72 -3.013327 3 C s 11 -2.934413 1 C px
Vector 67 Occ=0.000000D+00 E= 5.833877D-01
MO Center= -9.5D-01, 5.6D-01, -7.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.323967 3 C s 43 -25.656566 2 C s
46 9.444675 2 C pz 10 9.166262 1 C s
45 -6.867437 2 C py 14 6.145132 1 C s
109 -5.706868 4 Cl s 127 -4.804818 5 H s
73 -3.950629 3 C px 75 3.269090 3 C pz
Vector 68 Occ=0.000000D+00 E= 5.935503D-01
MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.320795 3 C py 138 -1.100535 6 H s
148 1.100532 7 H s 71 0.960363 3 C pz
74 -0.903385 3 C py 16 0.731399 1 C py
41 -0.729876 2 C py 75 -0.656889 3 C pz
45 0.593959 2 C py 17 0.531839 1 C pz
Vector 69 Occ=0.000000D+00 E= 6.285394D-01
MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.552727 1 C py 137 -1.325478 6 H s
147 1.325368 7 H s 45 -1.154138 2 C py
13 1.129046 1 C pz 46 -0.839163 2 C pz
138 0.814211 6 H s 148 -0.814238 7 H s
41 0.655005 2 C py 136 -0.631242 6 H s
Vector 70 Occ=0.000000D+00 E= 6.329614D-01
MO Center= -6.3D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.036890 4 Cl s 93 -7.248553 4 Cl s
10 6.510183 1 C s 44 -5.370248 2 C px
39 -4.837450 2 C s 46 -3.863696 2 C pz
72 -3.606730 3 C s 137 -2.935675 6 H s
147 -2.935705 7 H s 45 2.809395 2 C py
Vector 71 Occ=0.000000D+00 E= 6.520631D-01
MO Center= -4.9D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.259610 4 Cl s 10 -12.377536 1 C s
39 12.410348 2 C s 14 -10.732409 1 C s
93 -9.392744 4 Cl s 43 -7.029804 2 C s
46 -7.044204 2 C pz 45 5.121988 2 C py
137 3.726519 6 H s 147 3.726552 7 H s
Vector 72 Occ=0.000000D+00 E= 6.794445D-01
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.003312 1 C s 44 20.875876 2 C px
109 -15.684116 4 Cl s 43 -14.499215 2 C s
73 -12.565655 3 C px 46 9.424740 2 C pz
10 9.008479 1 C s 45 -6.853153 2 C py
167 6.499879 9 H s 158 -6.446174 8 H s
Vector 73 Occ=0.000000D+00 E= 6.800351D-01
MO Center= 6.2D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.784093 2 C py 41 1.734424 2 C py
12 -1.558877 1 C py 46 -1.298239 2 C pz
42 1.261076 2 C pz 13 -1.133380 1 C pz
16 1.002795 1 C py 17 0.729302 1 C pz
138 -0.712315 6 H s 148 0.712378 7 H s
Vector 74 Occ=0.000000D+00 E= 7.208477D-01
MO Center= -4.0D-01, 4.2D-01, -5.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.446644 1 C s 72 -19.716392 3 C s
44 16.733481 2 C px 68 10.120622 3 C s
109 -8.126749 4 Cl s 15 6.822692 1 C px
10 -6.438817 1 C s 75 -5.507620 3 C pz
39 -5.468108 2 C s 40 -4.779398 2 C px
Vector 75 Occ=0.000000D+00 E= 7.386320D-01
MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.278190 2 C s 72 -19.449775 3 C s
39 -17.406228 2 C s 68 12.940628 3 C s
14 -5.442821 1 C s 75 -4.611150 3 C pz
71 4.503168 3 C pz 46 -4.431203 2 C pz
10 4.402818 1 C s 42 4.364920 2 C pz
Vector 76 Occ=0.000000D+00 E= 7.770980D-01
MO Center= -4.1D-01, 2.9D-02, -3.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.509366 3 C s 43 -10.706378 2 C s
39 8.794900 2 C s 44 -6.926836 2 C px
10 -6.058667 1 C s 68 -4.451027 3 C s
69 3.460843 3 C px 109 2.933890 4 Cl s
14 -2.527063 1 C s 75 2.324068 3 C pz
Vector 77 Occ=0.000000D+00 E= 8.130901D-01
MO Center= -2.1D-01, -1.3D-02, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.897789 1 C s 72 -15.938438 3 C s
44 10.994143 2 C px 10 -7.002468 1 C s
68 4.788762 3 C s 15 4.555202 1 C px
46 -3.922652 2 C pz 40 -3.874556 2 C px
75 -3.570523 3 C pz 42 3.409195 2 C pz
Vector 78 Occ=0.000000D+00 E= 8.519916D-01
MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.752520 2 C py 154 0.709371 7 H pz
143 0.633009 6 H py 42 0.547176 2 C pz
45 -0.464447 2 C py 83 0.445470 3 C dxy
133 -0.411973 5 H py 70 -0.379101 3 C py
144 -0.347702 6 H pz 46 -0.337716 2 C pz
Vector 79 Occ=0.000000D+00 E= 8.993547D-01
MO Center= 4.5D-01, 7.1D-01, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.805143 1 C s 40 -5.228902 2 C px
68 4.671648 3 C s 72 -4.505178 3 C s
69 3.523949 3 C px 93 -3.064393 4 Cl s
44 2.885451 2 C px 71 2.836988 3 C pz
166 -2.205151 9 H s 70 -2.062838 3 C py
Vector 80 Occ=0.000000D+00 E= 9.138770D-01
MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.554974 4 Cl py 25 0.547872 1 C dxy
83 -0.548169 3 C dxy 133 -0.526647 5 H py
41 -0.520177 2 C py 136 0.519407 6 H s
146 -0.519409 7 H s 137 -0.515860 6 H s
147 0.515872 7 H s 173 0.417319 9 H py
Vector 81 Occ=0.000000D+00 E= 9.361458D-01
MO Center= 1.5D-01, 5.4D-01, -7.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.723019 3 C s 10 10.552407 1 C s
43 -8.626005 2 C s 40 8.014502 2 C px
46 5.033280 2 C pz 44 -4.785499 2 C px
68 -4.421985 3 C s 45 -3.659800 2 C py
11 3.522213 1 C px 14 -3.345884 1 C s
Vector 82 Occ=0.000000D+00 E= 9.416297D-01
MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.716325 2 C py 70 -1.293740 3 C py
42 1.247926 2 C pz 71 -0.940728 3 C pz
12 -0.792560 1 C py 13 -0.576286 1 C pz
173 0.530389 9 H py 45 -0.502119 2 C py
85 0.459880 3 C dyy 87 -0.459880 3 C dzz
Vector 83 Occ=0.000000D+00 E= 9.548673D-01
MO Center= 1.8D-01, -9.5D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.957478 4 Cl s 10 -8.347976 1 C s
14 -6.159348 1 C s 42 -5.945236 2 C pz
40 -4.912226 2 C px 68 -4.676069 3 C s
43 4.521231 2 C s 41 4.322911 2 C py
92 -4.017113 4 Cl s 69 3.718722 3 C px
Vector 84 Occ=0.000000D+00 E= 1.010982D+00
MO Center= 1.2D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.927307 8 H py 70 0.914200 3 C py
136 -0.818062 6 H s 146 0.818062 7 H s
12 0.776936 1 C py 164 -0.674265 8 H pz
71 0.664727 3 C pz 173 -0.618499 9 H py
13 0.564928 1 C pz 27 -0.543604 1 C dyy
Vector 85 Occ=0.000000D+00 E= 1.027752D+00
MO Center= -2.5D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.434996 3 C s 39 -8.313606 2 C s
68 4.804037 3 C s 42 3.530430 2 C pz
43 -3.288121 2 C s 46 3.077643 2 C pz
10 2.651666 1 C s 41 -2.567057 2 C py
109 -2.486653 4 Cl s 69 -2.331602 3 C px
Vector 86 Occ=0.000000D+00 E= 1.094196D+00
MO Center= -9.0D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.791262 1 C s 72 -6.840575 3 C s
39 -6.546061 2 C s 14 5.721636 1 C s
44 3.493310 2 C px 43 3.089590 2 C s
40 3.013623 2 C px 126 2.282558 5 H s
35 2.093838 2 C s 6 -2.053685 1 C s
Vector 87 Occ=0.000000D+00 E= 1.108083D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.247237 1 C py 136 -1.942584 6 H s
146 1.942594 7 H s 13 1.633990 1 C pz
16 -1.211638 1 C py 41 -1.092677 2 C py
83 -1.008571 3 C dxy 138 1.004384 6 H s
148 -1.004390 7 H s 17 -0.880987 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.118483D+00
MO Center= -9.4D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.206278 3 C s 43 -11.699583 2 C s
39 5.635263 2 C s 46 5.484247 2 C pz
44 -4.347581 2 C px 45 -3.987715 2 C py
68 3.500063 3 C s 10 -3.236208 1 C s
42 -3.004153 2 C pz 13 2.932697 1 C pz
Vector 89 Occ=0.000000D+00 E= 1.164098D+00
MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.236651 1 C py 13 1.626328 1 C pz
25 1.220534 1 C dxy 83 1.156825 3 C dxy
137 -0.942813 6 H s 147 0.942811 7 H s
26 0.887492 1 C dxz 41 -0.862697 2 C py
84 0.841153 3 C dxz 54 0.817899 2 C dxy
Vector 90 Occ=0.000000D+00 E= 1.180746D+00
MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.283750 1 C s 43 -12.842559 2 C s
10 7.622513 1 C s 44 7.324741 2 C px
109 -3.877142 4 Cl s 72 3.536373 3 C s
11 2.805245 1 C px 15 2.741309 1 C px
39 -2.408919 2 C s 35 -2.381427 2 C s
Vector 91 Occ=0.000000D+00 E= 1.223209D+00
MO Center= -7.7D-01, 4.1D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.677558 3 C s 39 -4.713561 2 C s
109 -4.097711 4 Cl s 72 3.689745 3 C s
46 3.570420 2 C pz 64 -3.242659 3 C s
43 -2.748867 2 C s 82 -2.669996 3 C dxx
45 -2.596136 2 C py 14 2.502381 1 C s
Vector 92 Occ=0.000000D+00 E= 1.239479D+00
MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.522595 1 C py 54 1.320944 2 C dxy
13 1.107106 1 C pz 25 -1.005088 1 C dxy
55 0.960481 2 C dxz 85 0.964163 3 C dyy
87 -0.964161 3 C dzz 136 -0.853091 6 H s
146 0.853107 7 H s 56 0.745342 2 C dyy
Vector 93 Occ=0.000000D+00 E= 1.257327D+00
MO Center= -1.4D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.681254 1 C s 43 -6.253927 2 C s
93 -4.605168 4 Cl s 44 2.746420 2 C px
42 2.518797 2 C pz 39 2.491757 2 C s
11 2.400918 1 C px 72 2.304205 3 C s
35 -2.240264 2 C s 40 -1.971362 2 C px
Vector 94 Occ=0.000000D+00 E= 1.273586D+00
MO Center= -3.9D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.673054 3 C s 69 -4.340750 3 C px
39 -3.680265 2 C s 64 -3.490492 3 C s
10 -3.398066 1 C s 42 3.320330 2 C pz
93 -2.855803 4 Cl s 44 2.472098 2 C px
85 -2.454045 3 C dyy 41 -2.414288 2 C py
Vector 95 Occ=0.000000D+00 E= 1.314348D+00
MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.816397 3 C s 43 -11.135418 2 C s
10 10.164660 1 C s 40 7.305361 2 C px
14 6.291972 1 C s 68 -6.079884 3 C s
109 -5.759326 4 Cl s 46 5.716474 2 C pz
73 -5.091807 3 C px 11 4.215209 1 C px
Vector 96 Occ=0.000000D+00 E= 1.365400D+00
MO Center= -5.1D-01, 3.1D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.719778 3 C dxy 12 1.621733 1 C py
137 -1.370252 6 H s 147 1.370244 7 H s
84 -1.250484 3 C dxz 13 1.179197 1 C pz
54 1.019736 2 C dxy 56 -0.911910 2 C dyy
58 0.911937 2 C dzz 144 0.871560 6 H pz
Vector 97 Occ=0.000000D+00 E= 1.393602D+00
MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.876852 2 C s 43 -17.686046 2 C s
72 13.121491 3 C s 68 -5.952964 3 C s
35 -3.728893 2 C s 56 -3.467702 2 C dyy
58 -3.178375 2 C dzz 46 2.731346 2 C pz
11 -2.669754 1 C px 24 -2.614731 1 C dxx
Vector 98 Occ=0.000000D+00 E= 1.425094D+00
MO Center= -7.7D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.832494 3 C s 43 -7.168764 2 C s
44 -6.039190 2 C px 14 -5.287516 1 C s
39 4.432765 2 C s 109 3.528693 4 Cl s
42 -3.299055 2 C pz 126 -3.143855 5 H s
69 2.883874 3 C px 75 2.809548 3 C pz
Vector 99 Occ=0.000000D+00 E= 1.443426D+00
MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.094670 2 C s 39 -12.138861 2 C s
14 -9.602854 1 C s 68 7.871400 3 C s
72 -7.689389 3 C s 44 -3.898435 2 C px
71 3.797829 3 C pz 157 3.451534 8 H s
73 3.350610 3 C px 40 -2.889522 2 C px
Vector 100 Occ=0.000000D+00 E= 1.446680D+00
MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.875191 6 H s 146 -2.875130 7 H s
27 2.155774 1 C dyy 29 -2.155761 1 C dzz
12 -2.053584 1 C py 13 -1.493255 1 C pz
28 -1.397393 1 C dyz 138 -1.402981 6 H s
148 1.402942 7 H s 8 -1.210274 1 C py
Vector 101 Occ=0.000000D+00 E= 1.468532D+00
MO Center= -4.5D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.930687 1 C s 14 11.197630 1 C s
44 8.115078 2 C px 6 -5.854247 1 C s
68 5.029009 3 C s 27 -4.645903 1 C dyy
43 -4.604276 2 C s 24 -4.441900 1 C dxx
29 -4.440604 1 C dzz 109 -4.379677 4 Cl s
Vector 102 Occ=0.000000D+00 E= 1.484019D+00
MO Center= -5.8D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.284894 1 C s 68 -6.674226 3 C s
44 6.461238 2 C px 109 -3.903817 4 Cl s
43 -3.828677 2 C s 73 -3.528181 3 C px
158 -3.535924 8 H s 87 2.921230 3 C dzz
126 -2.851983 5 H s 167 2.763329 9 H s
Vector 103 Occ=0.000000D+00 E= 1.507454D+00
MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.586961 1 C dxy 26 2.608194 1 C dxz
136 2.458093 6 H s 146 -2.458113 7 H s
54 2.116136 2 C dxy 153 -1.698213 7 H py
144 -1.671523 6 H pz 12 -1.617410 1 C py
55 1.538719 2 C dxz 137 1.506779 6 H s
Vector 104 Occ=0.000000D+00 E= 1.513009D+00
MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.188114 3 C s 39 -9.789656 2 C s
14 5.887609 1 C s 72 -5.559753 3 C s
44 3.788843 2 C px 10 3.506336 1 C s
157 -2.432617 8 H s 86 -2.155299 3 C dyz
75 -2.032673 3 C pz 156 -2.016709 8 H s
Vector 105 Occ=0.000000D+00 E= 1.568925D+00
MO Center= -4.4D-01, 5.7D-01, -7.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.570040 3 C s 10 6.699662 1 C s
44 -5.851910 2 C px 43 -3.935604 2 C s
14 -3.850240 1 C s 166 -3.605452 9 H s
69 2.692416 3 C px 156 2.673235 8 H s
167 -2.611365 9 H s 82 2.377161 3 C dxx
Vector 106 Occ=0.000000D+00 E= 1.606081D+00
MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.544656 1 C s 6 5.325515 1 C s
43 -4.819628 2 C s 136 -3.505509 6 H s
146 -3.505498 7 H s 27 3.247179 1 C dyy
29 3.191128 1 C dzz 137 -3.049535 6 H s
147 -3.049530 7 H s 39 2.999840 2 C s
Vector 107 Occ=0.000000D+00 E= 1.698355D+00
MO Center= -6.2D-01, 9.1D-02, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.357626 1 C s 10 -6.531950 1 C s
44 5.088883 2 C px 43 -4.897327 2 C s
6 3.976118 1 C s 39 3.910270 2 C s
126 -3.829100 5 H s 93 3.405437 4 Cl s
109 -3.319340 4 Cl s 55 3.294774 2 C dxz
Vector 108 Occ=0.000000D+00 E= 1.815773D+00
MO Center= 6.9D-01, -4.1D-01, 5.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.238200 4 Cl s 109 -12.497726 4 Cl s
14 12.292617 1 C s 44 6.504001 2 C px
43 -6.191459 2 C s 46 5.536253 2 C pz
72 5.243821 3 C s 119 -4.740703 4 Cl dxx
124 -4.618540 4 Cl dzz 122 -4.517850 4 Cl dyy
Vector 109 Occ=0.000000D+00 E= 1.853790D+00
MO Center= -2.1D-01, 2.3D-01, -3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.301407 4 Cl s 82 5.149361 3 C dxx
166 -4.994628 9 H s 55 -4.312401 2 C dxz
10 -3.914525 1 C s 54 3.135647 2 C dxy
57 2.893000 2 C dyz 26 -2.250875 1 C dxz
58 -2.142797 2 C dzz 86 1.991559 3 C dyz
Vector 110 Occ=0.000000D+00 E= 1.984380D+00
MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.484854 3 C s 93 -6.393230 4 Cl s
156 -6.193061 8 H s 43 -5.690170 2 C s
53 -5.506040 2 C dxx 6 4.946553 1 C s
82 4.913168 3 C dxx 109 4.863017 4 Cl s
87 4.086245 3 C dzz 166 -4.050363 9 H s
Vector 111 Occ=0.000000D+00 E= 2.312798D+00
MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.707228 4 Cl py 101 1.560534 4 Cl py
105 -1.241365 4 Cl pz 102 1.134701 4 Cl pz
107 1.013170 4 Cl py 108 0.736700 4 Cl pz
95 -0.609754 4 Cl py 111 -0.526600 4 Cl py
136 0.521342 6 H s 146 -0.521341 7 H s
Vector 112 Occ=0.000000D+00 E= 2.402475D+00
MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.381976 4 Cl dxy 115 1.004867 4 Cl dxz
120 -0.895684 4 Cl dxy 121 -0.651273 4 Cl dxz
116 0.378379 4 Cl dyy 118 -0.378380 4 Cl dzz
25 0.317170 1 C dxy 54 0.276885 2 C dxy
122 -0.255353 4 Cl dyy 124 0.255352 4 Cl dzz
Vector 113 Occ=0.000000D+00 E= 2.414009D+00
MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.214496 3 C s 14 -7.926701 1 C s
44 -5.668677 2 C px 43 -4.269554 2 C s
46 3.538770 2 C pz 45 -2.573121 2 C py
75 2.294515 3 C pz 15 -2.238757 1 C px
103 -2.077081 4 Cl px 10 1.763089 1 C s
Vector 114 Occ=0.000000D+00 E= 2.445685D+00
MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.210826 2 C s 72 -4.202266 3 C s
10 -3.187209 1 C s 39 3.029302 2 C s
14 -2.405245 1 C s 68 -1.678948 3 C s
46 -1.508506 2 C pz 6 1.314945 1 C s
109 1.231724 4 Cl s 45 1.096871 2 C py
Vector 115 Occ=0.000000D+00 E= 2.510753D+00
MO Center= 6.2D-02, -2.7D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.851857 4 Cl s 72 3.703789 3 C s
14 2.966813 1 C s 46 2.331571 2 C pz
68 2.328969 3 C s 10 -2.104994 1 C s
40 -2.082885 2 C px 43 -2.057332 2 C s
126 -1.913533 5 H s 45 -1.695339 2 C py
Vector 116 Occ=0.000000D+00 E= 2.532231D+00
MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.823123 4 Cl dyy 118 -0.823122 4 Cl dzz
122 -0.721417 4 Cl dyy 124 0.721415 4 Cl dzz
114 -0.667639 4 Cl dxy 120 0.584188 4 Cl dxy
117 -0.533514 4 Cl dyz 136 0.521390 6 H s
146 -0.521392 7 H s 115 -0.485459 4 Cl dxz
Vector 117 Occ=0.000000D+00 E= 2.590895D+00
MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.105328 2 C s 14 2.826140 1 C s
44 2.788839 2 C px 93 -2.759928 4 Cl s
68 -2.496714 3 C s 72 -2.037370 3 C s
82 1.980356 3 C dxx 166 -1.809304 9 H s
119 1.496630 4 Cl dxx 58 -1.417865 2 C dzz
Vector 118 Occ=0.000000D+00 E= 2.603225D+00
MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.158352 6 H s 146 -2.158342 7 H s
12 -1.222173 1 C py 138 -0.921983 6 H s
148 0.921983 7 H s 135 -0.910936 6 H s
145 0.910935 7 H s 13 -0.888673 1 C pz
16 0.892964 1 C py 153 -0.693862 7 H py
Vector 119 Occ=0.000000D+00 E= 2.750669D+00
MO Center= -1.7D-01, -1.1D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.072116 4 Cl s 126 -3.132091 5 H s
14 -3.112397 1 C s 43 3.083363 2 C s
39 -1.854974 2 C s 6 1.678648 1 C s
121 1.517582 4 Cl dxz 57 1.286797 2 C dyz
92 -1.220728 4 Cl s 42 -1.195367 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.808326D+00
MO Center= -3.6D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.806562 6 H s 146 -1.806562 7 H s
12 -1.066704 1 C py 37 -1.009783 2 C py
25 0.795326 1 C dxy 33 0.795186 2 C py
41 0.797636 2 C py 13 -0.775622 1 C pz
38 -0.734237 2 C pz 45 -0.662794 2 C py
Vector 121 Occ=0.000000D+00 E= 2.842128D+00
MO Center= -2.6D-01, 8.0D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.032936 3 C s 14 -4.805723 1 C s
156 4.562011 8 H s 43 -3.494261 2 C s
82 -2.971237 3 C dxx 44 -2.951942 2 C px
64 -2.853516 3 C s 10 2.653267 1 C s
46 2.557888 2 C pz 166 2.462849 9 H s
Vector 122 Occ=0.000000D+00 E= 2.870614D+00
MO Center= 4.2D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.471295 3 C s 14 6.355247 1 C s
44 3.986931 2 C px 166 -3.058655 9 H s
156 -2.612708 8 H s 109 -2.546013 4 Cl s
68 2.437161 3 C s 43 2.372821 2 C s
39 -2.071675 2 C s 136 2.066968 6 H s
Vector 123 Occ=0.000000D+00 E= 2.910602D+00
MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.091731 3 C py 37 -0.903226 2 C py
62 -0.791316 3 C py 67 0.793823 3 C pz
38 -0.656756 2 C pz 33 0.583840 2 C py
63 -0.575384 3 C pz 83 -0.471315 3 C dxy
34 0.424523 2 C pz 85 -0.367900 3 C dyy
Vector 124 Occ=0.000000D+00 E= 2.963180D+00
MO Center= 2.5D-01, 6.2D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.715238 9 H s 40 3.649390 2 C px
69 -3.491692 3 C px 93 -3.469855 4 Cl s
10 2.998828 1 C s 156 -2.396345 8 H s
42 1.824317 2 C pz 39 -1.648253 2 C s
71 -1.490748 3 C pz 43 1.436397 2 C s
Vector 125 Occ=0.000000D+00 E= 3.025836D+00
MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.294602 1 C s 43 -3.801355 2 C s
136 3.651013 6 H s 146 3.651014 7 H s
6 -3.473309 1 C s 126 3.376266 5 H s
166 3.307746 9 H s 64 -3.233279 3 C s
156 2.405426 8 H s 93 2.341941 4 Cl s
Vector 126 Occ=0.000000D+00 E= 3.141152D+00
MO Center= -2.9D-01, 4.3D-01, -5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.806598 1 C s 40 2.568270 2 C px
93 -2.387109 4 Cl s 14 1.801551 1 C s
68 -1.760181 3 C s 72 -1.689339 3 C s
71 -1.430242 3 C pz 136 -1.435366 6 H s
146 -1.435256 7 H s 11 1.353508 1 C px
Vector 127 Occ=0.000000D+00 E= 3.145774D+00
MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.852617 6 H s 146 -1.852698 7 H s
12 -1.207667 1 C py 25 0.972313 1 C dxy
13 -0.878106 1 C pz 77 0.765166 3 C dxy
8 -0.723430 1 C py 26 0.706989 1 C dxz
19 -0.560643 1 C dxy 78 0.556338 3 C dxz
Vector 128 Occ=0.000000D+00 E= 3.173398D+00
MO Center= -7.3D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.303154 2 C s 72 -3.557114 3 C s
39 -2.558022 2 C s 64 2.453102 3 C s
14 -2.151285 1 C s 68 -1.777878 3 C s
46 -1.605256 2 C pz 87 1.593124 3 C dzz
85 1.425388 3 C dyy 93 1.416951 4 Cl s
Vector 129 Occ=0.000000D+00 E= 3.178649D+00
MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.839592 6 H s 146 -0.839639 7 H s
48 -0.584988 2 C dxy 79 0.559538 3 C dyy
81 -0.559540 3 C dzz 37 0.498597 2 C py
49 -0.425369 2 C dxz 38 0.362546 2 C pz
80 -0.362682 3 C dyz 135 -0.357839 6 H s
Vector 130 Occ=0.000000D+00 E= 3.230023D+00
MO Center= -4.9D-01, 4.9D-01, -6.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.925336 3 C dxy 25 0.920156 1 C dxy
19 -0.749973 1 C dxy 78 -0.672830 3 C dxz
26 0.669068 1 C dxz 136 0.631294 6 H s
146 -0.631271 7 H s 20 -0.545326 1 C dxz
83 0.510468 3 C dxy 27 0.417632 1 C dyy
Vector 131 Occ=0.000000D+00 E= 3.260381D+00
MO Center= -3.8D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.188309 2 C s 68 -3.893951 3 C s
14 -3.615475 1 C s 72 -2.778508 3 C s
126 -2.386718 5 H s 82 2.017453 3 C dxx
64 1.844481 3 C s 57 1.412185 2 C dyz
6 1.375004 1 C s 46 -1.342054 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.277656D+00
MO Center= -4.5D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.869785 1 C s 68 2.829003 3 C s
43 -2.555126 2 C s 10 2.538648 1 C s
93 -2.207688 4 Cl s 44 2.162140 2 C px
42 2.041985 2 C pz 40 1.952624 2 C px
69 -1.847516 3 C px 39 -1.754591 2 C s
Vector 133 Occ=0.000000D+00 E= 3.405574D+00
MO Center= -7.4D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.415800 1 C s 72 6.826543 3 C s
43 -5.854161 2 C s 40 5.427332 2 C px
109 -3.114514 4 Cl s 14 3.060188 1 C s
46 3.032209 2 C pz 11 3.001534 1 C px
68 -2.574884 3 C s 45 -2.204790 2 C py
Vector 134 Occ=0.000000D+00 E= 3.466458D+00
MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.053982 1 C dxy 8 1.015905 1 C py
26 -0.766376 1 C dxz 9 0.738692 1 C pz
48 -0.662039 2 C dxy 19 0.601487 1 C dxy
144 0.600656 6 H pz 136 -0.594616 6 H s
146 0.594614 7 H s 153 0.595052 7 H py
Vector 135 Occ=0.000000D+00 E= 3.504452D+00
MO Center= -2.1D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.647630 3 C s 44 -3.205975 2 C px
14 -2.912362 1 C s 68 -2.831251 3 C s
166 -2.531071 9 H s 69 2.087749 3 C px
64 1.951449 3 C s 65 1.886786 3 C px
6 -1.817813 1 C s 136 1.730984 6 H s
Vector 136 Occ=0.000000D+00 E= 3.508051D+00
MO Center= -8.8D-01, 4.1D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.709246 3 C s 10 4.624833 1 C s
43 -3.866579 2 C s 68 -3.074898 3 C s
40 2.798864 2 C px 6 -2.700699 1 C s
11 2.647039 1 C px 42 -1.926248 2 C pz
29 -1.906878 1 C dzz 46 1.886086 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.564399D+00
MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.609703 2 C dxy 12 1.503202 1 C py
25 1.204303 1 C dxy 55 1.170445 2 C dxz
13 1.093010 1 C pz 136 -1.092331 6 H s
146 1.092337 7 H s 48 -0.907711 2 C dxy
26 0.875682 1 C dxz 19 -0.756556 1 C dxy
Vector 138 Occ=0.000000D+00 E= 3.573223D+00
MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.324623 1 C s 72 -3.236703 3 C s
156 -3.146457 8 H s 126 3.129434 5 H s
64 2.804790 3 C s 44 2.518640 2 C px
9 2.032947 1 C pz 43 1.989831 2 C s
109 -1.980643 4 Cl s 10 1.969202 1 C s
Vector 139 Occ=0.000000D+00 E= 3.614442D+00
MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.922332 2 C s 68 -4.427098 3 C s
43 -4.223176 2 C s 72 3.015794 3 C s
42 -2.975870 2 C pz 53 2.607311 2 C dxx
6 -2.506497 1 C s 10 -2.399344 1 C s
24 -2.190348 1 C dxx 69 2.181782 3 C px
Vector 140 Occ=0.000000D+00 E= 3.621592D+00
MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.173671 6 H s 146 -3.173614 7 H s
8 -2.577165 1 C py 9 -1.873930 1 C pz
12 -1.881866 1 C py 13 -1.368346 1 C pz
153 -1.346366 7 H py 27 1.319983 1 C dyy
29 -1.320018 1 C dzz 144 -1.297331 6 H pz
Vector 141 Occ=0.000000D+00 E= 3.672687D+00
MO Center= -4.4D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -4.784435 8 H s 64 4.544716 3 C s
43 3.301495 2 C s 72 -3.178900 3 C s
166 -3.000017 9 H s 82 2.734057 3 C dxx
87 2.550608 3 C dzz 86 -2.341172 3 C dyz
126 -2.136435 5 H s 53 -2.091172 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.689595D+00
MO Center= 2.4D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.980329 2 C dxy 48 -0.759628 2 C dxy
56 0.741393 2 C dyy 58 -0.741394 2 C dzz
55 0.712819 2 C dxz 70 -0.669085 3 C py
50 -0.629190 2 C dyy 52 0.629191 2 C dzz
49 -0.552342 2 C dxz 25 0.538850 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.790010D+00
MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.051935 2 C s 14 3.006014 1 C s
84 -2.654427 3 C dxz 156 2.568623 8 H s
72 1.975370 3 C s 83 1.930094 3 C dxy
67 1.715716 3 C pz 55 1.546067 2 C dxz
6 -1.524966 1 C s 26 1.485581 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.812511D+00
MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.719288 7 H pz 140 0.664974 6 H py
130 -0.588160 5 H py 154 -0.529675 7 H pz
143 -0.493605 6 H py 133 0.450342 5 H py
131 -0.427667 5 H pz 134 0.327455 5 H pz
141 -0.281248 6 H pz 41 0.196781 2 C py
Vector 145 Occ=0.000000D+00 E= 3.821364D+00
MO Center= -5.1D-01, 5.0D-01, -6.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.755303 1 C s 44 4.903977 2 C px
72 -3.417203 3 C s 28 -2.242840 1 C dyz
68 2.048707 3 C s 6 -2.027836 1 C s
40 -1.970471 2 C px 75 -1.854263 3 C pz
158 -1.784656 8 H s 53 1.736749 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.888334D+00
MO Center= -7.4D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.033717 2 C s 166 -3.808581 9 H s
72 -3.550248 3 C s 82 3.195534 3 C dxx
65 2.304531 3 C px 39 -1.811970 2 C s
55 -1.784202 2 C dxz 14 -1.755638 1 C s
40 1.594358 2 C px 172 1.403796 9 H px
Vector 147 Occ=0.000000D+00 E= 3.954084D+00
MO Center= -1.3D+00, 3.9D-01, -5.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.682697 1 C dxy 139 0.629150 6 H px
149 -0.629150 7 H px 8 -0.554774 1 C py
160 0.522542 8 H py 26 0.496407 1 C dxz
19 -0.473372 1 C dxy 136 0.461247 6 H s
146 -0.461252 7 H s 142 -0.433226 6 H px
Vector 148 Occ=0.000000D+00 E= 3.976152D+00
MO Center= 7.5D-01, 8.8D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.776211 9 H py 173 -0.619470 9 H py
171 0.564402 9 H pz 160 0.466167 8 H py
174 -0.450433 9 H pz 77 -0.401804 3 C dxy
83 0.392623 3 C dxy 163 -0.384379 8 H py
70 0.374270 3 C py 161 0.338960 8 H pz
Vector 149 Occ=0.000000D+00 E= 4.009542D+00
MO Center= 2.2D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.706192 3 C dxy 83 -0.697221 3 C dxy
160 0.604883 8 H py 163 -0.549621 8 H py
78 0.513487 3 C dxz 84 -0.506966 3 C dxz
170 -0.509075 9 H py 173 0.474820 9 H py
161 0.439824 8 H pz 164 -0.399640 8 H pz
Vector 150 Occ=0.000000D+00 E= 4.017134D+00
MO Center= -2.0D-01, 6.7D-01, -9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.554755 3 C s 14 -2.690393 1 C s
39 1.860432 2 C s 46 1.774967 2 C pz
44 -1.367045 2 C px 45 -1.290620 2 C py
109 -1.133947 4 Cl s 43 -1.094387 2 C s
53 -1.013431 2 C dxx 68 -0.950248 3 C s
Vector 151 Occ=0.000000D+00 E= 4.052851D+00
MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.673405 1 C s 39 -3.135588 2 C s
68 2.341660 3 C s 156 -1.494774 8 H s
40 -1.385186 2 C px 126 -1.391367 5 H s
11 -1.342023 1 C px 7 -1.221522 1 C px
72 -1.152510 3 C s 137 -1.154995 6 H s
Vector 152 Occ=0.000000D+00 E= 4.114403D+00
MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.772026 1 C py 130 0.771773 5 H py
133 -0.765089 5 H py 13 0.561362 1 C pz
131 0.561176 5 H pz 134 -0.556317 5 H pz
8 -0.515736 1 C py 27 0.499455 1 C dyy
29 -0.499453 1 C dzz 19 0.486450 1 C dxy
Vector 153 Occ=0.000000D+00 E= 4.146096D+00
MO Center= -1.6D+00, 9.7D-02, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.876733 3 C s 39 1.756956 2 C s
14 -1.154961 1 C s 28 -1.153498 1 C dyz
55 -1.073666 2 C dxz 82 1.076085 3 C dxx
71 -1.034878 3 C pz 42 -0.973951 2 C pz
13 0.920593 1 C pz 40 0.838597 2 C px
Vector 154 Occ=0.000000D+00 E= 4.159795D+00
MO Center= -1.8D-01, 6.9D-01, -9.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.811482 2 C s 68 -2.994391 3 C s
55 2.107009 2 C dxz 54 -1.532055 2 C dxy
166 1.464274 9 H s 82 -1.414776 3 C dxx
14 1.283113 1 C s 72 -1.269658 3 C s
69 1.230020 3 C px 57 -1.171878 2 C dyz
Vector 155 Occ=0.000000D+00 E= 4.182802D+00
MO Center= -6.6D-01, 6.6D-01, -9.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.433365 3 C s 64 -2.746023 3 C s
39 -2.694458 2 C s 82 -2.699921 3 C dxx
166 2.132753 9 H s 57 -2.095466 2 C dyz
14 -1.678386 1 C s 43 1.539946 2 C s
58 1.532023 2 C dzz 126 1.387122 5 H s
Vector 156 Occ=0.000000D+00 E= 4.264082D+00
MO Center= -1.3D+00, 2.6D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.472487 2 C s 10 3.281514 1 C s
93 -2.462305 4 Cl s 68 2.089579 3 C s
166 -2.013203 9 H s 82 1.710610 3 C dxx
11 1.557158 1 C px 42 1.473703 2 C pz
57 1.438293 2 C dyz 72 1.402856 3 C s
Vector 157 Occ=0.000000D+00 E= 4.478923D+00
MO Center= -2.7D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.693328 2 C s 72 4.506460 3 C s
14 4.461377 1 C s 109 -3.459451 4 Cl s
68 -3.424772 3 C s 39 3.180354 2 C s
93 2.548533 4 Cl s 46 2.471005 2 C pz
156 2.057128 8 H s 10 1.793475 1 C s
Vector 158 Occ=0.000000D+00 E= 4.593815D+00
MO Center= 6.1D-01, -3.3D-01, 4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.084936 4 Cl s 92 6.287423 4 Cl s
14 6.072531 1 C s 109 -5.747724 4 Cl s
119 -3.976321 4 Cl dxx 122 -3.866683 4 Cl dyy
124 -3.842262 4 Cl dzz 91 -3.415014 4 Cl s
44 3.011510 2 C px 116 -2.938238 4 Cl dyy
Vector 159 Occ=0.000000D+00 E= 4.771443D+00
MO Center= -5.7D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.517239 4 Cl s 109 -2.805725 4 Cl s
14 -2.735773 1 C s 43 2.521338 2 C s
6 -2.492546 1 C s 53 2.492418 2 C dxx
64 -2.308048 3 C s 82 -2.271095 3 C dxx
166 2.277423 9 H s 35 2.219349 2 C s
Vector 160 Occ=0.000000D+00 E= 5.067778D+00
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.136296 1 C s 44 3.313168 2 C px
109 -2.300958 4 Cl s 72 -2.212671 3 C s
73 -1.668571 3 C px 167 1.360168 9 H s
65 1.335590 3 C px 93 1.330863 4 Cl s
75 -1.207552 3 C pz 157 -1.112798 8 H s
Vector 161 Occ=0.000000D+00 E= 5.070486D+00
MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.164832 1 C py 136 -0.872687 6 H s
146 0.872686 7 H s 150 0.859496 7 H py
9 0.846978 1 C pz 141 0.797989 6 H pz
19 -0.738675 1 C dxy 21 -0.598414 1 C dyy
23 0.598413 1 C dzz 20 -0.537110 1 C dxz
Vector 162 Occ=0.000000D+00 E= 5.106247D+00
MO Center= -1.1D-02, 7.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.689153 2 C s 14 -2.886274 1 C s
36 2.027059 2 C px 67 -1.984932 3 C pz
44 -1.963817 2 C px 39 -1.942247 2 C s
35 1.714082 2 C s 72 -1.634044 3 C s
38 -1.526910 2 C pz 84 1.456325 3 C dxz
Vector 163 Occ=0.000000D+00 E= 5.210266D+00
MO Center= -1.4D+00, 4.8D-01, -6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.701756 2 C s 14 -1.852383 1 C s
55 -1.844894 2 C dxz 57 1.543339 2 C dyz
82 1.516081 3 C dxx 126 -1.405403 5 H s
44 -1.355936 2 C px 9 -1.344177 1 C pz
54 1.341465 2 C dxy 39 -1.289196 2 C s
Vector 164 Occ=0.000000D+00 E= 8.662433D+00
MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.837369 2 C s 39 -5.120784 2 C s
64 -5.089599 3 C s 35 -4.764007 2 C s
72 -3.420473 3 C s 14 -3.327101 1 C s
68 -3.030978 3 C s 47 2.376229 2 C dxx
50 2.364018 2 C dyy 52 2.354397 2 C dzz
Vector 165 Occ=0.000000D+00 E= 8.849337D+00
MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.430047 1 C s 6 6.472382 1 C s
14 3.601943 1 C s 21 -3.115177 1 C dyy
23 -3.111413 1 C dzz 18 -3.075184 1 C dxx
43 -2.868412 2 C s 29 -2.481623 1 C dzz
27 -2.441354 1 C dyy 24 -2.397705 1 C dxx
Vector 166 Occ=0.000000D+00 E= 8.969901D+00
MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.455843 2 C s 68 -6.147224 3 C s
64 -4.450061 3 C s 35 4.097411 2 C s
43 -3.271317 2 C s 72 3.072182 3 C s
10 -2.683258 1 C s 79 2.291666 3 C dyy
81 2.291898 3 C dzz 76 2.273089 3 C dxx
Vector 167 Occ=0.000000D+00 E= 1.440503D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.273637 4 Cl s 92 4.877684 4 Cl s
90 -3.143875 4 Cl s 109 -3.087539 4 Cl s
113 -2.629277 4 Cl dxx 116 -2.632504 4 Cl dyy
118 -2.633044 4 Cl dzz 14 2.283508 1 C s
119 -2.087002 4 Cl dxx 122 -2.072578 4 Cl dyy
Vector 168 Occ=0.000000D+00 E= 2.596986D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.789286 4 Cl py 95 2.764684 4 Cl py
99 2.028155 4 Cl pz 96 2.010266 4 Cl pz
101 -1.973074 4 Cl py 102 -1.434668 4 Cl pz
104 1.049728 4 Cl py 105 0.763281 4 Cl pz
107 -0.509259 4 Cl py 108 -0.370294 4 Cl pz
Vector 169 Occ=0.000000D+00 E= 2.625978D+01
MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.994650 3 C s 97 -3.095953 4 Cl px
94 -3.076851 4 Cl px 14 -2.920637 1 C s
43 -2.583935 2 C s 44 -2.378204 2 C px
100 2.240219 4 Cl px 46 1.804146 2 C pz
45 -1.311836 2 C py 103 -1.292721 4 Cl px
Vector 170 Occ=0.000000D+00 E= 2.747814D+01
MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.592265 4 Cl pz 99 2.578902 4 Cl pz
10 2.390203 1 C s 102 -2.068338 4 Cl pz
43 -1.888738 2 C s 95 -1.884897 4 Cl py
98 -1.875180 4 Cl py 105 1.694122 4 Cl pz
94 1.632696 4 Cl px 97 1.624481 4 Cl px
Vector 171 Occ=0.000000D+00 E= 3.478326D+01
MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.357452 2 C s 64 -5.367662 3 C s
39 -4.832089 2 C s 68 -4.778577 3 C s
14 -4.078435 1 C s 60 3.341715 3 C s
35 -3.186931 2 C s 72 -2.811257 3 C s
31 2.717306 2 C s 6 -2.103300 1 C s
Vector 172 Occ=0.000000D+00 E= 3.551413D+01
MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.880795 1 C s 6 5.728053 1 C s
2 -4.396997 1 C s 14 3.012334 1 C s
29 -2.731791 1 C dzz 21 -2.694549 1 C dyy
23 -2.686465 1 C dzz 18 -2.647281 1 C dxx
24 -2.652863 1 C dxx 27 -2.642444 1 C dyy
Vector 173 Occ=0.000000D+00 E= 3.580926D+01
MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.645882 2 C s 68 -6.803449 3 C s
43 -5.571396 2 C s 72 4.464858 3 C s
35 4.340859 2 C s 31 -3.605253 2 C s
64 -3.118098 3 C s 60 2.827778 3 C s
53 -2.523197 2 C dxx 56 -2.479192 2 C dyy
Vector 174 Occ=0.000000D+00 E= 2.213879D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.979050 4 Cl s 90 -1.766030 4 Cl s
88 -1.555287 4 Cl s 93 1.188006 4 Cl s
92 1.091588 4 Cl s 91 0.776988 4 Cl s
109 -0.712562 4 Cl s 113 -0.622723 4 Cl dxx
116 -0.623296 4 Cl dyy 118 -0.623395 4 Cl dzz
center of mass
--------------
x = 0.11241979 y = -0.08313461 z = 0.11433383
moments of inertia (a.u.)
------------------
314.262508160709 44.819045028919 -61.638752226833
44.819045028919 438.722793937675 144.181183213497
-61.638752226833 144.181183213497 345.270467237505
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.443937 -0.061552 -0.061552 -0.320832
1 0 1 0 0.296739 0.041421 0.041421 0.213897
1 0 0 1 -0.408099 -0.056971 -0.056971 -0.294157
2 2 0 0 -22.059602 -82.774118 -82.774118 143.488633
2 1 1 0 0.096219 10.691293 10.691293 -21.286367
2 1 0 1 -0.132331 -14.703520 -14.703520 29.274708
2 0 2 0 -24.117400 -43.548301 -43.548301 62.979202
2 0 1 1 -0.972667 39.021990 39.021990 -79.016648
2 0 0 2 -23.486956 -68.840756 -68.840756 114.194556
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000044 -0.000006 0.000008
2 C -0.265237 0.494793 -0.680479 -0.000015 0.000002 -0.000003
3 C 1.108947 1.722778 -2.369307 -0.000003 0.000004 -0.000006
4 Cl 1.239830 -1.239249 1.704318 0.000004 -0.000002 0.000003
5 H -3.892373 1.507661 -2.073454 -0.000014 -0.000004 0.000006
6 H -3.738623 1.140564 1.257452 -0.000008 0.000014 -0.000004
7 H -3.738622 -1.547830 -0.697346 -0.000008 -0.000000 -0.000014
8 H 0.171604 2.792030 -3.839830 -0.000002 -0.000003 0.000004
9 H 3.149782 1.697355 -2.334345 0.000002 -0.000005 0.000007
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.16 |
----------------------------------------
| WALL | 0.00 | 0.16 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -577.26203035 -9.9D-08 0.00001 0.00000 0.00026 0.00088 17.2
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 1.48608 -0.00001
2 Stretch 1 5 1.08977 -0.00000
3 Stretch 1 6 1.09175 0.00000
4 Stretch 1 7 1.09175 0.00000
5 Stretch 2 3 1.32278 -0.00001
6 Stretch 2 4 1.75184 0.00000
7 Stretch 3 8 1.08247 -0.00000
8 Stretch 3 9 1.08021 0.00000
9 Bend 1 2 3 126.72113 -0.00000
10 Bend 1 2 4 113.66955 0.00000
11 Bend 2 1 5 110.20509 0.00001
12 Bend 2 1 6 110.69055 0.00000
13 Bend 2 1 7 110.69051 0.00000
14 Bend 2 3 8 119.37775 -0.00000
15 Bend 2 3 9 122.13580 -0.00000
16 Bend 3 2 4 119.60932 -0.00000
17 Bend 5 1 6 108.92466 -0.00001
18 Bend 5 1 7 108.92469 -0.00001
19 Bend 6 1 7 107.33112 0.00000
20 Bend 8 3 9 118.48646 0.00000
21 Torsion 1 2 3 8 0.00000 -0.00000
22 Torsion 1 2 3 9 -180.00000 -0.00000
23 Torsion 3 2 1 5 -0.00008 -0.00000
24 Torsion 3 2 1 6 -120.55841 0.00000
25 Torsion 3 2 1 7 120.55827 -0.00000
26 Torsion 4 2 1 5 179.99994 -0.00000
27 Torsion 4 2 1 6 59.44161 0.00000
28 Torsion 4 2 1 7 -59.44170 -0.00000
29 Torsion 4 2 3 8 180.00000 0.00000
30 Torsion 4 2 3 9 0.00000 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -577.26203035 -9.9D-08 0.00001 0.00000 0.00026 0.00088 17.2
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 1.48608 -0.00001
2 Stretch 1 5 1.08977 -0.00000
3 Stretch 1 6 1.09175 0.00000
4 Stretch 1 7 1.09175 0.00000
5 Stretch 2 3 1.32278 -0.00001
6 Stretch 2 4 1.75184 0.00000
7 Stretch 3 8 1.08247 -0.00000
8 Stretch 3 9 1.08021 0.00000
9 Bend 1 2 3 126.72113 -0.00000
10 Bend 1 2 4 113.66955 0.00000
11 Bend 2 1 5 110.20509 0.00001
12 Bend 2 1 6 110.69055 0.00000
13 Bend 2 1 7 110.69051 0.00000
14 Bend 2 3 8 119.37775 -0.00000
15 Bend 2 3 9 122.13580 -0.00000
16 Bend 3 2 4 119.60932 -0.00000
17 Bend 5 1 6 108.92466 -0.00001
18 Bend 5 1 7 108.92469 -0.00001
19 Bend 6 1 7 107.33112 0.00000
20 Bend 8 3 9 118.48646 0.00000
21 Torsion 1 2 3 8 0.00000 -0.00000
22 Torsion 1 2 3 9 -180.00000 -0.00000
23 Torsion 3 2 1 5 -0.00008 -0.00000
24 Torsion 3 2 1 6 -120.55841 0.00000
25 Torsion 3 2 1 7 120.55827 -0.00000
26 Torsion 4 2 1 5 179.99994 -0.00000
27 Torsion 4 2 1 6 59.44161 0.00000
28 Torsion 4 2 1 7 -59.44170 -0.00000
29 Torsion 4 2 3 8 180.00000 0.00000
30 Torsion 4 2 3 9 0.00000 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.62386663 0.21043005 -0.28939999
2 C 6.0000 -0.14035734 0.26183301 -0.36009390
3 C 6.0000 0.58682953 0.91165509 -1.25378345
4 Cl 17.0000 0.65609006 -0.65578258 0.90188621
5 H 1.0000 -2.05975530 0.79781976 -1.09722470
6 H 1.0000 -1.97839419 0.60356054 0.66541480
7 H 1.0000 -1.97839388 -0.81907661 -0.36901984
8 H 1.0000 0.09080904 1.47747860 -2.03195079
9 H 1.0000 1.66679306 0.89820186 -1.23528231
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 149.4072257994
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3208319505 0.2138965668 -0.2941572619
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 1.48608 -0.00641
2 Stretch 1 5 1.08977 0.00084
3 Stretch 1 6 1.09175 0.00105
4 Stretch 1 7 1.09175 0.00105
5 Stretch 2 3 1.32278 -0.00080
6 Stretch 2 4 1.75184 -0.02126
7 Stretch 3 8 1.08247 0.00131
8 Stretch 3 9 1.08021 0.00159
9 Bend 1 2 3 126.72113 -0.29151
10 Bend 1 2 4 113.66955 0.12147
11 Bend 2 1 5 110.20509 0.05813
12 Bend 2 1 6 110.69055 -0.09411
13 Bend 2 1 7 110.69051 -0.09409
14 Bend 2 3 8 119.37775 -0.11340
15 Bend 2 3 9 122.13580 -0.20824
16 Bend 3 2 4 119.60932 0.17004
17 Bend 5 1 6 108.92466 0.07918
18 Bend 5 1 7 108.92469 0.07914
19 Bend 6 1 7 107.33112 -0.02503
20 Bend 8 3 9 118.48646 0.32164
21 Torsion 1 2 3 8 0.00000 -0.00010
22 Torsion 1 2 3 9 -180.00000 0.00000
23 Torsion 3 2 1 5 -0.00008 0.00003
24 Torsion 3 2 1 6 -120.55841 -0.07603
25 Torsion 3 2 1 7 120.55827 0.07606
26 Torsion 4 2 1 5 179.99994 -0.00006
27 Torsion 4 2 1 6 59.44161 -0.07609
28 Torsion 4 2 1 7 -59.44170 0.07600
29 Torsion 4 2 3 8 180.00000 0.00000
30 Torsion 4 2 3 9 0.00000 0.00000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.80829 | 1.48608
3 C | 2 C | 2.49969 | 1.32278
4 Cl | 2 C | 3.31050 | 1.75184
5 H | 1 C | 2.05937 | 1.08977
6 H | 1 C | 2.06310 | 1.09175
7 H | 1 C | 2.06310 | 1.09175
8 H | 3 C | 2.04557 | 1.08247
9 H | 3 C | 2.04129 | 1.08021
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 5 H | 110.21
2 C | 1 C | 6 H | 110.69
2 C | 1 C | 7 H | 110.69
5 H | 1 C | 6 H | 108.92
5 H | 1 C | 7 H | 108.92
6 H | 1 C | 7 H | 107.33
1 C | 2 C | 3 C | 126.72
1 C | 2 C | 4 Cl | 113.67
3 C | 2 C | 4 Cl | 119.61
2 C | 3 C | 8 H | 119.38
2 C | 3 C | 9 H | 122.14
8 H | 3 C | 9 H | 118.49
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
Task times cpu: 16.8s wall: 16.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Time after variat. SCF: 17.9
Time prior to 1st pass: 17.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620303498 -7.27D+02 5.86D-07 6.43D-10 18.2
d= 0,ls=0.0,diis 2 -577.2620303496 1.29D-10 3.11D-07 1.71D-09 18.4
Total DFT energy = -577.262030349649
One electron energy = -1088.586193925678
Coulomb energy = 407.984240529189
Exchange-Corr. energy = -46.067302752521
Nuclear repulsion energy = 149.407225799361
Numeric. integr. density = 39.999997040287
Total iterative time = 0.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017285D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.653837 4 Cl s 88 0.411801 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.029830D+01
MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565138 2 C s 31 0.455230 2 C s
39 0.057579 2 C s 43 -0.051008 2 C s
72 0.028468 3 C s
Vector 3 Occ=2.000000D+00 E=-1.023550D+01
MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565108 1 C s 2 0.455035 1 C s
10 0.052195 1 C s 6 0.029530 1 C s
Vector 4 Occ=2.000000D+00 E=-1.022801D+01
MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565000 3 C s 60 0.455122 3 C s
68 0.049266 3 C s 64 0.031057 3 C s
Vector 5 Occ=2.000000D+00 E=-9.538095D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.609815 4 Cl s 90 0.503287 4 Cl s
89 -0.328080 4 Cl s 88 -0.121795 4 Cl s
Vector 6 Occ=2.000000D+00 E=-7.274586D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.886156 4 Cl pz 95 -0.644345 4 Cl py
94 0.560935 4 Cl px 99 0.237938 4 Cl pz
98 -0.173010 4 Cl py 97 0.150613 4 Cl px
102 0.039056 4 Cl pz 101 -0.028399 4 Cl py
Vector 7 Occ=2.000000D+00 E=-7.265632D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.996027 4 Cl py 96 0.724234 4 Cl pz
98 0.267369 4 Cl py 99 0.194410 4 Cl pz
101 0.042995 4 Cl py 102 0.031262 4 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.265124D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.096208 4 Cl px 96 -0.453918 4 Cl pz
95 0.330053 4 Cl py 97 0.294256 4 Cl px
99 -0.121847 4 Cl pz 98 0.088597 4 Cl py
100 0.047268 4 Cl px
Vector 9 Occ=2.000000D+00 E=-9.055649D-01
MO Center= 2.1D-01, -1.6D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.511502 4 Cl s 35 0.297421 2 C s
91 -0.286679 4 Cl s 93 0.189931 4 Cl s
90 -0.155544 4 Cl s 109 0.131834 4 Cl s
6 0.129589 1 C s 64 0.129964 3 C s
14 -0.128083 1 C s 31 -0.106035 2 C s
Vector 10 Occ=2.000000D+00 E=-7.917840D-01
MO Center= -1.6D-01, 9.8D-02, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.460396 4 Cl s 91 -0.254094 4 Cl s
6 -0.236787 1 C s 64 -0.215800 3 C s
35 -0.208973 2 C s 93 0.188855 4 Cl s
90 -0.137935 4 Cl s 14 -0.135082 1 C s
109 0.121921 4 Cl s 2 0.088870 1 C s
Vector 11 Occ=2.000000D+00 E=-7.324276D-01
MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.331859 1 C s 64 -0.327342 3 C s
36 -0.122584 2 C px 2 -0.119685 1 C s
72 -0.119465 3 C s 60 0.114808 3 C s
10 0.100949 1 C s 68 -0.095624 3 C s
32 -0.084788 2 C px 1 -0.079739 1 C s
Vector 12 Occ=2.000000D+00 E=-5.669187D-01
MO Center= 5.5D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.338579 2 C s 64 -0.207359 3 C s
92 -0.200721 4 Cl s 93 -0.150676 4 Cl s
105 -0.125756 4 Cl pz 7 0.124564 1 C px
6 -0.119017 1 C s 91 0.114676 4 Cl s
156 -0.109014 8 H s 31 -0.104121 2 C s
Vector 13 Occ=2.000000D+00 E=-4.967036D-01
MO Center= 8.0D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.190711 3 C px 166 0.182364 9 H s
105 -0.157887 4 Cl pz 93 -0.147181 4 Cl s
61 0.138642 3 C px 92 -0.123678 4 Cl s
38 0.116460 2 C pz 104 0.114804 4 Cl py
165 0.112235 9 H s 9 0.105181 1 C pz
Vector 14 Occ=2.000000D+00 E=-4.724919D-01
MO Center= -3.5D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.231442 3 C s 36 0.177101 2 C px
67 0.172991 3 C pz 156 -0.164828 8 H s
7 -0.162917 1 C px 103 0.151168 4 Cl px
126 0.128973 5 H s 66 -0.125786 3 C py
32 0.121807 2 C px 63 0.121606 3 C pz
Vector 15 Occ=2.000000D+00 E=-4.533417D-01
MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.211139 1 C py 136 0.184252 6 H s
146 -0.184252 7 H s 9 0.153524 1 C pz
4 0.145093 1 C py 12 0.123937 1 C py
135 0.121250 6 H s 145 -0.121250 7 H s
37 0.120418 2 C py 5 0.105501 1 C pz
Vector 16 Occ=2.000000D+00 E=-4.077633D-01
MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.201472 5 H s 9 0.195774 1 C pz
8 -0.142352 1 C py 65 -0.142426 3 C px
5 0.136243 1 C pz 125 -0.129632 5 H s
136 0.125290 6 H s 146 0.125290 7 H s
166 -0.125557 9 H s 13 0.120903 1 C pz
Vector 17 Occ=2.000000D+00 E=-3.896929D-01
MO Center= 1.7D-01, 3.5D-01, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.234156 4 Cl pz 104 -0.170260 4 Cl py
156 -0.160090 8 H s 7 0.158139 1 C px
36 -0.152190 2 C px 65 0.150311 3 C px
96 -0.150162 4 Cl pz 14 0.137460 1 C s
166 0.135373 9 H s 102 0.111016 4 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.607238D-01
MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.369528 4 Cl py 105 0.268693 4 Cl pz
95 -0.222397 4 Cl py 107 0.212554 4 Cl py
96 -0.161710 4 Cl pz 101 0.162380 4 Cl py
108 0.154553 4 Cl pz 102 0.118070 4 Cl pz
37 0.114198 2 C py 8 -0.105052 1 C py
Vector 19 Occ=2.000000D+00 E=-3.233456D-01
MO Center= 5.1D-01, -5.3D-01, 7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.623479 3 C s 103 0.500478 4 Cl px
106 0.330601 4 Cl px 14 -0.310644 1 C s
94 -0.304089 4 Cl px 44 -0.263644 2 C px
43 -0.241803 2 C s 100 0.226501 4 Cl px
46 0.205881 2 C pz 105 -0.192286 4 Cl pz
Vector 20 Occ=2.000000D+00 E=-2.700281D-01
MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.262449 4 Cl py 66 -0.215652 3 C py
105 0.190833 4 Cl pz 107 0.189063 4 Cl py
70 -0.187035 3 C py 37 -0.175718 2 C py
67 -0.156806 3 C pz 95 -0.155434 4 Cl py
41 -0.145330 2 C py 62 -0.138335 3 C py
Vector 21 Occ=0.000000D+00 E=-7.424085D-03
MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.690037 2 C py 74 -0.604856 3 C py
46 0.501753 2 C pz 138 -0.479169 6 H s
148 0.479175 7 H s 75 -0.439796 3 C pz
41 0.362962 2 C py 70 -0.285918 3 C py
42 0.263918 2 C pz 37 0.240789 2 C py
Vector 22 Occ=0.000000D+00 E=-3.344221D-04
MO Center= -1.4D+00, 7.0D-01, -9.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.341739 1 C s 43 -4.165408 2 C s
72 1.852698 3 C s 158 -1.302905 8 H s
128 -1.194148 5 H s 44 1.125343 2 C px
138 -1.022394 6 H s 148 -1.022390 7 H s
15 0.578989 1 C px 168 -0.559909 9 H s
Vector 23 Occ=0.000000D+00 E= 2.216270D-02
MO Center= -8.4D-01, 2.4D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.742654 2 C s 72 -2.581699 3 C s
158 2.410101 8 H s 109 -1.922106 4 Cl s
14 1.604693 1 C s 138 -1.569520 6 H s
148 -1.569521 7 H s 73 1.189097 3 C px
168 -1.045746 9 H s 128 0.809769 5 H s
Vector 24 Occ=0.000000D+00 E= 2.556094D-02
MO Center= 1.2D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.012016 1 C s 168 3.721033 9 H s
72 -3.142098 3 C s 44 3.110147 2 C px
109 -2.148924 4 Cl s 73 -2.068353 3 C px
43 -2.052693 2 C s 128 -1.555561 5 H s
46 1.085818 2 C pz 15 0.905069 1 C px
Vector 25 Occ=0.000000D+00 E= 3.434685D-02
MO Center= 3.6D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.027064 1 C s 109 -7.325406 4 Cl s
44 6.337305 2 C px 43 -5.666278 2 C s
46 4.537884 2 C pz 72 4.541733 3 C s
73 -4.085898 3 C px 158 -3.587664 8 H s
45 -3.299607 2 C py 168 2.733981 9 H s
Vector 26 Occ=0.000000D+00 E= 4.795822D-02
MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.469447 6 H s 148 -3.469466 7 H s
16 -1.067168 1 C py 17 -0.775942 1 C pz
45 0.311173 2 C py 46 0.226192 2 C pz
137 -0.212043 6 H s 147 0.212032 7 H s
70 -0.143439 3 C py 41 0.114520 2 C py
Vector 27 Occ=0.000000D+00 E= 5.653618D-02
MO Center= -7.6D-01, 7.8D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.213033 2 C s 14 -6.024990 1 C s
158 -4.514166 8 H s 128 4.093580 5 H s
168 3.754015 9 H s 72 -3.115766 3 C s
15 -1.909891 1 C px 75 -1.704726 3 C pz
73 -1.533810 3 C px 17 1.415042 1 C pz
Vector 28 Occ=0.000000D+00 E= 6.288610D-02
MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.049257 2 C s 72 -15.869127 3 C s
14 -10.915549 1 C s 46 -6.313334 2 C pz
109 5.890446 4 Cl s 45 4.590573 2 C py
73 4.187326 3 C px 15 -3.351274 1 C px
44 -3.125910 2 C px 128 -2.387946 5 H s
Vector 29 Occ=0.000000D+00 E= 8.549438D-02
MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.886681 3 C s 46 5.683677 2 C pz
14 -4.990398 1 C s 109 -4.382233 4 Cl s
45 -4.132730 2 C py 128 -3.537985 5 H s
17 -3.301366 1 C pz 44 -2.803116 2 C px
16 2.400493 1 C py 73 -1.806905 3 C px
Vector 30 Occ=0.000000D+00 E= 8.916094D-02
MO Center= -3.7D-01, 9.5D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.520761 6 H s 148 -2.520781 7 H s
16 -2.035279 1 C py 17 -1.479875 1 C pz
74 -1.201031 3 C py 45 1.164697 2 C py
75 -0.873330 3 C pz 46 0.846810 2 C pz
137 0.751016 6 H s 147 -0.751025 7 H s
Vector 31 Occ=0.000000D+00 E= 9.771146D-02
MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.573878 1 C py 17 1.144399 1 C pz
111 -1.009943 4 Cl py 112 -0.734357 4 Cl pz
138 -0.662248 6 H s 148 0.662255 7 H s
45 -0.529551 2 C py 137 -0.500120 6 H s
147 0.500125 7 H s 107 0.487348 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.095293D-01
MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.088162 1 C s 72 -18.121175 3 C s
44 15.849990 2 C px 43 -9.410707 2 C s
158 -7.623453 8 H s 15 7.569178 1 C px
75 -5.999067 3 C pz 46 -5.398019 2 C pz
168 4.639889 9 H s 74 4.362058 3 C py
Vector 33 Occ=0.000000D+00 E= 1.148771D-01
MO Center= -3.5D-01, 2.0D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.212332 2 C s 72 -27.167367 3 C s
44 8.693926 2 C px 75 -5.874134 3 C pz
128 5.030790 5 H s 46 -4.568680 2 C pz
109 -4.524600 4 Cl s 73 4.338658 3 C px
74 4.271223 3 C py 45 3.321999 2 C py
Vector 34 Occ=0.000000D+00 E= 1.294427D-01
MO Center= -1.7D+00, 1.9D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.171255 1 C s 44 5.583834 2 C px
109 -4.104891 4 Cl s 138 -3.721352 6 H s
148 -3.721433 7 H s 168 -2.238664 9 H s
75 -2.175786 3 C pz 128 -1.783730 5 H s
46 1.641422 2 C pz 74 1.582074 3 C py
Vector 35 Occ=0.000000D+00 E= 1.347879D-01
MO Center= -2.8D-01, 9.3D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.800734 6 H s 148 -4.800721 7 H s
16 -3.997955 1 C py 17 -2.906943 1 C pz
45 1.476624 2 C py 111 -1.435500 4 Cl py
137 1.227776 6 H s 147 -1.227786 7 H s
46 1.073551 2 C pz 112 -1.043812 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.395544D-01
MO Center= -1.4D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.366788 1 C s 72 -13.101184 3 C s
15 5.063126 1 C px 44 3.866733 2 C px
73 2.995783 3 C px 75 -2.621322 3 C pz
46 -2.046088 2 C pz 74 1.906034 3 C py
68 1.591206 3 C s 43 -1.576547 2 C s
Vector 37 Occ=0.000000D+00 E= 1.511626D-01
MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.385454 3 C s 44 -11.425344 2 C px
14 -11.198321 1 C s 43 -10.969651 2 C s
109 9.878068 4 Cl s 168 -7.388169 9 H s
73 6.016150 3 C px 75 5.598008 3 C pz
46 -4.745213 2 C pz 74 -4.070446 3 C py
Vector 38 Occ=0.000000D+00 E= 1.551766D-01
MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.103016 8 H s 44 -5.241891 2 C px
72 -5.019558 3 C s 75 4.634670 3 C pz
43 4.252539 2 C s 74 -3.369963 3 C py
46 -3.165772 2 C pz 14 -3.105735 1 C s
15 -2.363187 1 C px 45 2.301874 2 C py
Vector 39 Occ=0.000000D+00 E= 1.584438D-01
MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.754510 2 C py 46 3.457510 2 C pz
74 -2.068556 3 C py 75 -1.504113 3 C pz
111 -1.483199 4 Cl py 16 -1.241187 1 C py
112 -1.078349 4 Cl pz 138 -1.016200 6 H s
148 1.016268 7 H s 17 -0.902700 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.591562D-01
MO Center= -2.9D-01, 3.4D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.394623 3 C px 43 8.416531 2 C s
14 -8.197144 1 C s 44 -7.660051 2 C px
72 -7.209451 3 C s 109 7.243906 4 Cl s
168 -7.200756 9 H s 46 -6.244323 2 C pz
128 6.031663 5 H s 45 4.540670 2 C py
Vector 41 Occ=0.000000D+00 E= 1.680270D-01
MO Center= -3.8D-01, 5.0D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.813615 2 C s 72 -19.890900 3 C s
128 9.313450 5 H s 158 -9.195663 8 H s
44 8.199138 2 C px 75 -7.415387 3 C pz
46 -6.657084 2 C pz 17 5.653981 1 C pz
74 5.391891 3 C py 45 4.840527 2 C py
Vector 42 Occ=0.000000D+00 E= 1.867523D-01
MO Center= -8.7D-01, 6.8D-01, -9.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.792361 3 C s 43 -25.235495 2 C s
46 7.849506 2 C pz 44 -7.157068 2 C px
45 -5.707559 2 C py 75 4.156561 3 C pz
128 -3.500791 5 H s 74 -3.022328 3 C py
168 -2.381884 9 H s 157 -2.252784 8 H s
Vector 43 Occ=0.000000D+00 E= 1.911647D-01
MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.027460 6 H s 148 -4.027426 7 H s
16 -2.259125 1 C py 45 2.101880 2 C py
137 -2.035452 6 H s 147 2.035453 7 H s
17 -1.642564 1 C pz 46 1.527697 2 C pz
12 1.476904 1 C py 13 1.073917 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.027762D-01
MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -60.760696 2 C s 14 56.589674 1 C s
72 30.629598 3 C s 44 24.958053 2 C px
109 -22.392465 4 Cl s 46 16.855259 2 C pz
15 13.031477 1 C px 45 -12.255797 2 C py
73 -11.450819 3 C px 158 -5.458534 8 H s
Vector 45 Occ=0.000000D+00 E= 2.228112D-01
MO Center= 4.2D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 98.989358 3 C s 14 -68.220702 1 C s
44 -45.383548 2 C px 46 28.911313 2 C pz
43 -28.477616 2 C s 45 -21.022066 2 C py
75 17.408710 3 C pz 15 -16.818939 1 C px
74 -12.658271 3 C py 73 -10.029705 3 C px
Vector 46 Occ=0.000000D+00 E= 2.369939D-01
MO Center= 1.7D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 66.949395 3 C s 43 -45.758099 2 C s
44 -32.396137 2 C px 14 -27.882183 1 C s
75 13.927108 3 C pz 109 13.689577 4 Cl s
46 10.254118 2 C pz 74 -10.126720 3 C py
15 -8.022300 1 C px 45 -7.456000 2 C py
Vector 47 Occ=0.000000D+00 E= 2.456525D-01
MO Center= -7.3D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.833025 2 C s 109 -20.221251 4 Cl s
72 -10.123615 3 C s 44 5.406522 2 C px
112 4.630299 4 Cl pz 73 4.194561 3 C px
158 3.989411 8 H s 93 3.723156 4 Cl s
46 3.646630 2 C pz 168 -3.464454 9 H s
Vector 48 Occ=0.000000D+00 E= 2.986967D-01
MO Center= -1.4D+00, 2.7D-02, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.272261 1 C s 109 -11.437965 4 Cl s
10 5.970469 1 C s 46 5.846255 2 C pz
137 -5.318475 6 H s 147 -5.318477 7 H s
72 5.109749 3 C s 39 -4.280644 2 C s
45 -4.250963 2 C py 127 -3.598650 5 H s
Vector 49 Occ=0.000000D+00 E= 3.399435D-01
MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.903796 1 C s 44 12.964781 2 C px
109 -9.046136 4 Cl s 43 -8.866632 2 C s
73 -8.636673 3 C px 46 5.712808 2 C pz
10 5.163142 1 C s 168 4.443904 9 H s
45 -4.153921 2 C py 40 4.064521 2 C px
Vector 50 Occ=0.000000D+00 E= 3.569455D-01
MO Center= 2.2D-01, 7.0D-01, -9.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.114906 1 C s 44 24.093734 2 C px
109 -12.436874 4 Cl s 72 -10.256176 3 C s
39 -9.202381 2 C s 73 -9.153936 3 C px
75 -9.041942 3 C pz 158 -8.962524 8 H s
68 6.884774 3 C s 74 6.574610 3 C py
Vector 51 Occ=0.000000D+00 E= 4.126241D-01
MO Center= -3.7D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.697739 1 C py 137 -1.551721 6 H s
147 1.551670 7 H s 17 1.234448 1 C pz
138 -1.150262 6 H s 148 1.150235 7 H s
136 0.692865 6 H s 146 -0.692860 7 H s
45 -0.593766 2 C py 120 0.500247 4 Cl dxy
Vector 52 Occ=0.000000D+00 E= 4.155686D-01
MO Center= 9.9D-02, 2.1D-01, -2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.751855 3 C s 14 -23.994941 1 C s
44 -17.467603 2 C px 43 -9.939763 2 C s
68 9.742552 3 C s 46 9.454974 2 C pz
45 -6.874926 2 C py 10 -5.574162 1 C s
75 4.002596 3 C pz 15 -3.484278 1 C px
Vector 53 Occ=0.000000D+00 E= 4.191477D-01
MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.069106 3 C s 43 -6.528935 2 C s
44 -5.289865 2 C px 73 4.505831 3 C px
158 4.517814 8 H s 168 -4.408979 9 H s
93 -4.187895 4 Cl s 75 4.112812 3 C pz
10 3.411165 1 C s 46 3.425725 2 C pz
Vector 54 Occ=0.000000D+00 E= 4.312370D-01
MO Center= -1.1D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.772837 2 C s 72 -22.704522 3 C s
14 -14.262588 1 C s 46 -8.054485 2 C pz
39 -5.961357 2 C s 45 5.856610 2 C py
73 5.736154 3 C px 109 5.666634 4 Cl s
44 -2.580488 2 C px 35 2.461046 2 C s
Vector 55 Occ=0.000000D+00 E= 4.481506D-01
MO Center= -9.8D-01, 3.6D-02, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.094513 1 C py 17 1.522919 1 C pz
138 -1.446989 6 H s 148 1.447031 7 H s
137 -1.344399 6 H s 147 1.344418 7 H s
45 -1.124402 2 C py 46 -0.817640 2 C pz
136 0.684789 6 H s 146 -0.684806 7 H s
Vector 56 Occ=0.000000D+00 E= 4.512557D-01
MO Center= 2.5D-01, -3.8D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.037320 4 Cl py 111 -0.953082 4 Cl py
108 0.754247 4 Cl pz 112 -0.692987 4 Cl pz
45 0.592071 2 C py 136 0.518664 6 H s
146 -0.518655 7 H s 120 0.493950 4 Cl dxy
46 0.430640 2 C pz 12 -0.418097 1 C py
Vector 57 Occ=0.000000D+00 E= 4.516588D-01
MO Center= -3.4D-01, 2.1D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.545868 2 C s 14 14.274193 1 C s
10 9.847363 1 C s 44 5.540808 2 C px
46 4.146644 2 C pz 109 -3.958809 4 Cl s
72 3.296705 3 C s 45 -3.015127 2 C py
6 -2.988076 1 C s 128 -2.896554 5 H s
Vector 58 Occ=0.000000D+00 E= 4.771512D-01
MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.728202 1 C s 43 -11.757413 2 C s
44 10.877511 2 C px 39 8.439481 2 C s
72 -6.478554 3 C s 10 -6.417631 1 C s
109 -5.909463 4 Cl s 15 4.651093 1 C px
35 -2.793927 2 C s 6 2.219120 1 C s
Vector 59 Occ=0.000000D+00 E= 4.842816D-01
MO Center= 3.6D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.353537 4 Cl py 108 0.984208 4 Cl pz
137 0.826988 6 H s 147 -0.826977 7 H s
111 -0.783029 4 Cl py 104 -0.646134 4 Cl py
112 -0.569354 4 Cl pz 105 -0.469822 4 Cl pz
70 0.407514 3 C py 12 -0.396452 1 C py
Vector 60 Occ=0.000000D+00 E= 4.897955D-01
MO Center= 4.3D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.317662 2 C s 72 -12.480799 3 C s
14 -6.842513 1 C s 109 -5.745309 4 Cl s
168 4.970383 9 H s 73 -3.843480 3 C px
44 3.308483 2 C px 39 2.906334 2 C s
75 -2.638818 3 C pz 167 2.511441 9 H s
Vector 61 Occ=0.000000D+00 E= 5.115576D-01
MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.563562 1 C s 43 -7.674045 2 C s
44 7.058384 2 C px 15 3.470852 1 C px
10 3.164691 1 C s 158 -3.132707 8 H s
68 -3.098800 3 C s 128 2.786748 5 H s
109 -2.751215 4 Cl s 75 -1.875475 3 C pz
Vector 62 Occ=0.000000D+00 E= 5.365542D-01
MO Center= -5.5D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -27.054621 3 C s 43 25.259400 2 C s
14 -10.092419 1 C s 109 10.022895 4 Cl s
46 -9.932868 2 C pz 39 -8.787482 2 C s
45 7.222434 2 C py 73 5.011770 3 C px
68 4.038065 3 C s 128 3.969656 5 H s
Vector 63 Occ=0.000000D+00 E= 5.464213D-01
MO Center= 4.1D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.757985 2 C s 14 -15.484687 1 C s
68 -10.886510 3 C s 44 -6.395710 2 C px
10 -5.940807 1 C s 72 -4.768838 3 C s
15 -3.967424 1 C px 64 3.857088 3 C s
73 3.814475 3 C px 46 -3.417562 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.464371D-01
MO Center= -1.2D-01, 4.7D-01, -6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.836519 2 C py 16 -0.786116 1 C py
138 0.781386 6 H s 148 -0.782669 7 H s
12 0.762971 1 C py 111 -0.607645 4 Cl py
46 0.600356 2 C pz 70 -0.592972 3 C py
17 -0.569407 1 C pz 13 0.555415 1 C pz
Vector 65 Occ=0.000000D+00 E= 5.603960D-01
MO Center= -1.3D+00, 1.6D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.978689 6 H s 148 -2.978740 7 H s
12 2.774799 1 C py 137 -2.221445 6 H s
147 2.221535 7 H s 13 2.017626 1 C pz
16 -1.581161 1 C py 17 -1.149759 1 C pz
136 -0.919521 6 H s 146 0.919536 7 H s
Vector 66 Occ=0.000000D+00 E= 5.711040D-01
MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.448818 1 C s 39 8.069192 2 C s
44 7.645942 2 C px 68 -6.669307 3 C s
10 6.300471 1 C s 43 -5.401344 2 C s
15 4.327657 1 C px 109 -3.609190 4 Cl s
72 -3.013360 3 C s 11 -2.934405 1 C px
Vector 67 Occ=0.000000D+00 E= 5.833874D-01
MO Center= -9.5D-01, 5.6D-01, -7.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.323959 3 C s 43 -25.656607 2 C s
46 9.444716 2 C pz 10 9.166325 1 C s
45 -6.867467 2 C py 14 6.145248 1 C s
109 -5.706974 4 Cl s 127 -4.804821 5 H s
73 -3.950655 3 C px 75 3.269079 3 C pz
Vector 68 Occ=0.000000D+00 E= 5.935500D-01
MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.320787 3 C py 138 -1.100532 6 H s
148 1.100530 7 H s 71 0.960357 3 C pz
74 -0.903378 3 C py 16 0.731404 1 C py
41 -0.729866 2 C py 75 -0.656884 3 C pz
45 0.593945 2 C py 17 0.531843 1 C pz
Vector 69 Occ=0.000000D+00 E= 6.285393D-01
MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.552738 1 C py 137 -1.325480 6 H s
147 1.325371 7 H s 45 -1.154135 2 C py
13 1.129054 1 C pz 46 -0.839161 2 C pz
138 0.814225 6 H s 148 -0.814252 7 H s
41 0.655004 2 C py 136 -0.631248 6 H s
Vector 70 Occ=0.000000D+00 E= 6.329615D-01
MO Center= -6.3D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.036976 4 Cl s 93 -7.248578 4 Cl s
10 6.510120 1 C s 44 -5.370364 2 C px
39 -4.837441 2 C s 46 -3.863724 2 C pz
72 -3.606671 3 C s 137 -2.935661 6 H s
147 -2.935690 7 H s 45 2.809415 2 C py
Vector 71 Occ=0.000000D+00 E= 6.520632D-01
MO Center= -4.9D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.259534 4 Cl s 10 -12.377551 1 C s
39 12.410423 2 C s 14 -10.732342 1 C s
93 -9.392728 4 Cl s 43 -7.029964 2 C s
46 -7.044134 2 C pz 45 5.121937 2 C py
137 3.726517 6 H s 147 3.726550 7 H s
Vector 72 Occ=0.000000D+00 E= 6.794440D-01
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.003380 1 C s 44 20.875902 2 C px
109 -15.684103 4 Cl s 43 -14.499226 2 C s
73 -12.565658 3 C px 46 9.424726 2 C pz
10 9.008486 1 C s 45 -6.853143 2 C py
167 6.499875 9 H s 158 -6.446179 8 H s
Vector 73 Occ=0.000000D+00 E= 6.800354D-01
MO Center= 6.2D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.784101 2 C py 41 1.734428 2 C py
12 -1.558865 1 C py 46 -1.298244 2 C pz
42 1.261079 2 C pz 13 -1.133372 1 C pz
16 1.002793 1 C py 17 0.729301 1 C pz
138 -0.712306 6 H s 148 0.712369 7 H s
Vector 74 Occ=0.000000D+00 E= 7.208477D-01
MO Center= -4.0D-01, 4.2D-01, -5.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.446655 1 C s 72 -19.716226 3 C s
44 16.733434 2 C px 68 10.120554 3 C s
109 -8.126764 4 Cl s 15 6.822682 1 C px
10 -6.438817 1 C s 75 -5.507580 3 C pz
39 -5.468034 2 C s 40 -4.779372 2 C px
Vector 75 Occ=0.000000D+00 E= 7.386322D-01
MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.278122 2 C s 72 -19.449806 3 C s
39 -17.406191 2 C s 68 12.940671 3 C s
14 -5.442668 1 C s 75 -4.611167 3 C pz
71 4.503186 3 C pz 46 -4.431207 2 C pz
10 4.402724 1 C s 42 4.364933 2 C pz
Vector 76 Occ=0.000000D+00 E= 7.770980D-01
MO Center= -4.1D-01, 2.9D-02, -3.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.509436 3 C s 43 -10.706477 2 C s
39 8.794970 2 C s 44 -6.926823 2 C px
10 -6.058690 1 C s 68 -4.451079 3 C s
69 3.460848 3 C px 109 2.933858 4 Cl s
14 -2.526982 1 C s 75 2.324082 3 C pz
Vector 77 Occ=0.000000D+00 E= 8.130904D-01
MO Center= -2.1D-01, -1.3D-02, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.897804 1 C s 72 -15.938474 3 C s
44 10.994152 2 C px 10 -7.002488 1 C s
68 4.788785 3 C s 15 4.555209 1 C px
46 -3.922666 2 C pz 40 -3.874573 2 C px
75 -3.570530 3 C pz 42 3.409201 2 C pz
Vector 78 Occ=0.000000D+00 E= 8.519919D-01
MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.752522 2 C py 154 0.709371 7 H pz
143 0.633009 6 H py 42 0.547178 2 C pz
45 -0.464448 2 C py 83 0.445472 3 C dxy
133 -0.411972 5 H py 70 -0.379102 3 C py
144 -0.347702 6 H pz 46 -0.337716 2 C pz
Vector 79 Occ=0.000000D+00 E= 8.993543D-01
MO Center= 4.5D-01, 7.1D-01, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.805082 1 C s 40 -5.228870 2 C px
68 4.671602 3 C s 72 -4.505045 3 C s
69 3.523956 3 C px 93 -3.064364 4 Cl s
44 2.885396 2 C px 71 2.836985 3 C pz
166 -2.205142 9 H s 70 -2.062836 3 C py
Vector 80 Occ=0.000000D+00 E= 9.138772D-01
MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.554972 4 Cl py 25 0.547872 1 C dxy
83 -0.548171 3 C dxy 133 -0.526647 5 H py
41 -0.520169 2 C py 136 0.519409 6 H s
146 -0.519411 7 H s 137 -0.515858 6 H s
147 0.515870 7 H s 173 0.417322 9 H py
Vector 81 Occ=0.000000D+00 E= 9.361455D-01
MO Center= 1.5D-01, 5.4D-01, -7.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.723060 3 C s 10 10.552370 1 C s
43 -8.625970 2 C s 40 8.014506 2 C px
46 5.033290 2 C pz 44 -4.785528 2 C px
68 -4.422029 3 C s 45 -3.659808 2 C py
11 3.522220 1 C px 14 -3.345958 1 C s
Vector 82 Occ=0.000000D+00 E= 9.416296D-01
MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.716331 2 C py 70 -1.293745 3 C py
42 1.247931 2 C pz 71 -0.940731 3 C pz
12 -0.792566 1 C py 13 -0.576290 1 C pz
173 0.530390 9 H py 45 -0.502122 2 C py
85 0.459879 3 C dyy 87 -0.459879 3 C dzz
Vector 83 Occ=0.000000D+00 E= 9.548673D-01
MO Center= 1.8D-01, -9.5D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.957493 4 Cl s 10 -8.348041 1 C s
14 -6.159368 1 C s 42 -5.945228 2 C pz
40 -4.912265 2 C px 68 -4.676046 3 C s
43 4.521297 2 C s 41 4.322905 2 C py
92 -4.017118 4 Cl s 69 3.718716 3 C px
Vector 84 Occ=0.000000D+00 E= 1.010982D+00
MO Center= 1.2D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.927308 8 H py 70 0.914193 3 C py
136 -0.818057 6 H s 146 0.818057 7 H s
12 0.776930 1 C py 164 -0.674265 8 H pz
71 0.664723 3 C pz 173 -0.618498 9 H py
13 0.564923 1 C pz 27 -0.543602 1 C dyy
Vector 85 Occ=0.000000D+00 E= 1.027752D+00
MO Center= -2.5D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.435000 3 C s 39 -8.313583 2 C s
68 4.804032 3 C s 42 3.530450 2 C pz
43 -3.288156 2 C s 46 3.077641 2 C pz
10 2.651676 1 C s 41 -2.567071 2 C py
109 -2.486651 4 Cl s 69 -2.331607 3 C px
Vector 86 Occ=0.000000D+00 E= 1.094196D+00
MO Center= -9.0D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.791282 1 C s 72 -6.840584 3 C s
39 -6.546083 2 C s 14 5.721648 1 C s
44 3.493324 2 C px 43 3.089595 2 C s
40 3.013632 2 C px 126 2.282555 5 H s
35 2.093843 2 C s 6 -2.053688 1 C s
Vector 87 Occ=0.000000D+00 E= 1.108083D+00
MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.247233 1 C py 136 -1.942586 6 H s
146 1.942597 7 H s 13 1.633987 1 C pz
16 -1.211637 1 C py 41 -1.092675 2 C py
83 -1.008574 3 C dxy 138 1.004384 6 H s
148 -1.004389 7 H s 17 -0.880986 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.118483D+00
MO Center= -9.4D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.206254 3 C s 43 -11.699571 2 C s
39 5.635203 2 C s 46 5.484248 2 C pz
44 -4.347561 2 C px 45 -3.987716 2 C py
68 3.500100 3 C s 10 -3.236180 1 C s
42 -3.004139 2 C pz 13 2.932697 1 C pz
Vector 89 Occ=0.000000D+00 E= 1.164098D+00
MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.236655 1 C py 13 1.626331 1 C pz
25 1.220531 1 C dxy 83 1.156824 3 C dxy
137 -0.942812 6 H s 147 0.942810 7 H s
26 0.887491 1 C dxz 41 -0.862698 2 C py
84 0.841152 3 C dxz 54 0.817894 2 C dxy
Vector 90 Occ=0.000000D+00 E= 1.180746D+00
MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.283730 1 C s 43 -12.842496 2 C s
10 7.622502 1 C s 44 7.324738 2 C px
109 -3.877117 4 Cl s 72 3.536309 3 C s
11 2.805244 1 C px 15 2.741305 1 C px
39 -2.408931 2 C s 35 -2.381421 2 C s
Vector 91 Occ=0.000000D+00 E= 1.223210D+00
MO Center= -7.7D-01, 4.1D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.677600 3 C s 39 -4.713585 2 C s
109 -4.097740 4 Cl s 72 3.689769 3 C s
46 3.570443 2 C pz 64 -3.242660 3 C s
43 -2.748934 2 C s 82 -2.669994 3 C dxx
45 -2.596153 2 C py 14 2.502457 1 C s
Vector 92 Occ=0.000000D+00 E= 1.239479D+00
MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.522603 1 C py 54 1.320947 2 C dxy
13 1.107111 1 C pz 25 -1.005087 1 C dxy
55 0.960484 2 C dxz 85 0.964161 3 C dyy
87 -0.964159 3 C dzz 136 -0.853095 6 H s
146 0.853111 7 H s 56 0.745342 2 C dyy
Vector 93 Occ=0.000000D+00 E= 1.257328D+00
MO Center= -1.4D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.681233 1 C s 43 -6.253887 2 C s
93 -4.605159 4 Cl s 44 2.746416 2 C px
42 2.518787 2 C pz 39 2.491763 2 C s
11 2.400917 1 C px 72 2.304182 3 C s
35 -2.240264 2 C s 40 -1.971365 2 C px
Vector 94 Occ=0.000000D+00 E= 1.273586D+00
MO Center= -3.9D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.673058 3 C s 69 -4.340752 3 C px
39 -3.680307 2 C s 64 -3.490481 3 C s
10 -3.398091 1 C s 42 3.320340 2 C pz
93 -2.855812 4 Cl s 44 2.472099 2 C px
85 -2.454038 3 C dyy 41 -2.414295 2 C py
Vector 95 Occ=0.000000D+00 E= 1.314348D+00
MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.816392 3 C s 43 -11.135429 2 C s
10 10.164652 1 C s 40 7.305365 2 C px
14 6.291973 1 C s 68 -6.079866 3 C s
109 -5.759318 4 Cl s 46 5.716472 2 C pz
73 -5.091811 3 C px 11 4.215202 1 C px
Vector 96 Occ=0.000000D+00 E= 1.365401D+00
MO Center= -5.1D-01, 3.1D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.719773 3 C dxy 12 1.621742 1 C py
137 -1.370257 6 H s 147 1.370249 7 H s
84 -1.250481 3 C dxz 13 1.179204 1 C pz
54 1.019739 2 C dxy 56 -0.911908 2 C dyy
58 0.911934 2 C dzz 144 0.871564 6 H pz
Vector 97 Occ=0.000000D+00 E= 1.393603D+00
MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.876814 2 C s 43 -17.686054 2 C s
72 13.121514 3 C s 68 -5.952909 3 C s
35 -3.728891 2 C s 56 -3.467696 2 C dyy
58 -3.178367 2 C dzz 46 2.731338 2 C pz
11 -2.669757 1 C px 24 -2.614723 1 C dxx
Vector 98 Occ=0.000000D+00 E= 1.425094D+00
MO Center= -7.7D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.832359 3 C s 43 -7.168577 2 C s
44 -6.039225 2 C px 14 -5.287605 1 C s
39 4.432560 2 C s 109 3.528712 4 Cl s
42 -3.299032 2 C pz 126 -3.143851 5 H s
69 2.883873 3 C px 75 2.809543 3 C pz
Vector 99 Occ=0.000000D+00 E= 1.443426D+00
MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.094777 2 C s 39 -12.138908 2 C s
14 -9.602854 1 C s 68 7.871385 3 C s
72 -7.689469 3 C s 44 -3.898416 2 C px
71 3.797845 3 C pz 157 3.451543 8 H s
73 3.350621 3 C px 40 -2.889531 2 C px
Vector 100 Occ=0.000000D+00 E= 1.446680D+00
MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.875191 6 H s 146 -2.875130 7 H s
27 2.155775 1 C dyy 29 -2.155762 1 C dzz
12 -2.053579 1 C py 13 -1.493251 1 C pz
28 -1.397394 1 C dyz 138 -1.402980 6 H s
148 1.402941 7 H s 8 -1.210273 1 C py
Vector 101 Occ=0.000000D+00 E= 1.468531D+00
MO Center= -4.5D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.930692 1 C s 14 11.197680 1 C s
44 8.115112 2 C px 6 -5.854255 1 C s
68 5.028971 3 C s 27 -4.645908 1 C dyy
43 -4.604327 2 C s 24 -4.441908 1 C dxx
29 -4.440609 1 C dzz 109 -4.379701 4 Cl s
Vector 102 Occ=0.000000D+00 E= 1.484019D+00
MO Center= -5.8D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.284808 1 C s 68 -6.674328 3 C s
44 6.461179 2 C px 109 -3.903805 4 Cl s
43 -3.828663 2 C s 73 -3.528167 3 C px
158 -3.535909 8 H s 87 2.921234 3 C dzz
126 -2.851996 5 H s 167 2.763329 9 H s
Vector 103 Occ=0.000000D+00 E= 1.507454D+00
MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.586962 1 C dxy 26 2.608194 1 C dxz
136 2.458087 6 H s 146 -2.458107 7 H s
54 2.116139 2 C dxy 153 -1.698210 7 H py
144 -1.671520 6 H pz 12 -1.617404 1 C py
55 1.538721 2 C dxz 137 1.506777 6 H s
Vector 104 Occ=0.000000D+00 E= 1.513009D+00
MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.188117 3 C s 39 -9.789767 2 C s
14 5.887639 1 C s 72 -5.559806 3 C s
44 3.788882 2 C px 10 3.506383 1 C s
157 -2.432614 8 H s 86 -2.155306 3 C dyz
75 -2.032696 3 C pz 156 -2.016710 8 H s
Vector 105 Occ=0.000000D+00 E= 1.568924D+00
MO Center= -4.4D-01, 5.7D-01, -7.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.570042 3 C s 10 6.699650 1 C s
44 -5.851888 2 C px 43 -3.935612 2 C s
14 -3.850208 1 C s 166 -3.605450 9 H s
69 2.692408 3 C px 156 2.673231 8 H s
167 -2.611350 9 H s 82 2.377174 3 C dxx
Vector 106 Occ=0.000000D+00 E= 1.606080D+00
MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.544638 1 C s 6 5.325520 1 C s
43 -4.819624 2 C s 136 -3.505511 6 H s
146 -3.505500 7 H s 27 3.247183 1 C dyy
29 3.191131 1 C dzz 137 -3.049536 6 H s
147 -3.049530 7 H s 39 2.999832 2 C s
Vector 107 Occ=0.000000D+00 E= 1.698355D+00
MO Center= -6.2D-01, 9.1D-02, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.357636 1 C s 10 -6.531945 1 C s
44 5.088897 2 C px 43 -4.897318 2 C s
6 3.976113 1 C s 39 3.910269 2 C s
126 -3.829098 5 H s 93 3.405436 4 Cl s
109 -3.319351 4 Cl s 55 3.294781 2 C dxz
Vector 108 Occ=0.000000D+00 E= 1.815773D+00
MO Center= 6.9D-01, -4.1D-01, 5.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.238199 4 Cl s 109 -12.497730 4 Cl s
14 12.292607 1 C s 44 6.503992 2 C px
43 -6.191471 2 C s 46 5.536261 2 C pz
72 5.243846 3 C s 119 -4.740702 4 Cl dxx
124 -4.618539 4 Cl dzz 122 -4.517849 4 Cl dyy
Vector 109 Occ=0.000000D+00 E= 1.853791D+00
MO Center= -2.1D-01, 2.3D-01, -3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.301429 4 Cl s 82 5.149354 3 C dxx
166 -4.994621 9 H s 55 -4.312399 2 C dxz
10 -3.914523 1 C s 54 3.135645 2 C dxy
57 2.893000 2 C dyz 26 -2.250873 1 C dxz
58 -2.142796 2 C dzz 86 1.991563 3 C dyz
Vector 110 Occ=0.000000D+00 E= 1.984380D+00
MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.484854 3 C s 93 -6.393220 4 Cl s
156 -6.193057 8 H s 43 -5.690174 2 C s
53 -5.506040 2 C dxx 6 4.946558 1 C s
82 4.913172 3 C dxx 109 4.863012 4 Cl s
87 4.086243 3 C dzz 166 -4.050364 9 H s
Vector 111 Occ=0.000000D+00 E= 2.312798D+00
MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.707229 4 Cl py 101 1.560535 4 Cl py
105 -1.241366 4 Cl pz 102 1.134701 4 Cl pz
107 1.013171 4 Cl py 108 0.736701 4 Cl pz
95 -0.609754 4 Cl py 111 -0.526601 4 Cl py
136 0.521342 6 H s 146 -0.521341 7 H s
Vector 112 Occ=0.000000D+00 E= 2.402474D+00
MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.381976 4 Cl dxy 115 1.004867 4 Cl dxz
120 -0.895684 4 Cl dxy 121 -0.651273 4 Cl dxz
116 0.378381 4 Cl dyy 118 -0.378381 4 Cl dzz
25 0.317168 1 C dxy 54 0.276883 2 C dxy
122 -0.255354 4 Cl dyy 124 0.255353 4 Cl dzz
Vector 113 Occ=0.000000D+00 E= 2.414009D+00
MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.214584 3 C s 14 -7.926669 1 C s
44 -5.668706 2 C px 43 -4.269634 2 C s
46 3.538795 2 C pz 45 -2.573139 2 C py
75 2.294534 3 C pz 15 -2.238757 1 C px
103 -2.077082 4 Cl px 10 1.763151 1 C s
Vector 114 Occ=0.000000D+00 E= 2.445685D+00
MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.210734 2 C s 72 -4.202004 3 C s
10 -3.187178 1 C s 39 3.029310 2 C s
14 -2.405404 1 C s 68 -1.678971 3 C s
46 -1.508429 2 C pz 6 1.314934 1 C s
109 1.231707 4 Cl s 45 1.096815 2 C py
Vector 115 Occ=0.000000D+00 E= 2.510752D+00
MO Center= 6.2D-02, -2.7D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.851850 4 Cl s 72 3.703783 3 C s
14 2.966821 1 C s 46 2.331567 2 C pz
68 2.328971 3 C s 10 -2.104994 1 C s
40 -2.082886 2 C px 43 -2.057337 2 C s
126 -1.913528 5 H s 45 -1.695336 2 C py
Vector 116 Occ=0.000000D+00 E= 2.532231D+00
MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.823123 4 Cl dyy 118 -0.823122 4 Cl dzz
122 -0.721417 4 Cl dyy 124 0.721415 4 Cl dzz
114 -0.667640 4 Cl dxy 120 0.584188 4 Cl dxy
117 -0.533514 4 Cl dyz 136 0.521391 6 H s
146 -0.521393 7 H s 115 -0.485460 4 Cl dxz
Vector 117 Occ=0.000000D+00 E= 2.590895D+00
MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.105331 2 C s 14 2.826118 1 C s
44 2.788824 2 C px 93 -2.759944 4 Cl s
68 -2.496714 3 C s 72 -2.037345 3 C s
82 1.980355 3 C dxx 166 -1.809306 9 H s
119 1.496634 4 Cl dxx 58 -1.417864 2 C dzz
Vector 118 Occ=0.000000D+00 E= 2.603225D+00
MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.158350 6 H s 146 -2.158339 7 H s
12 -1.222172 1 C py 138 -0.921982 6 H s
148 0.921981 7 H s 135 -0.910936 6 H s
145 0.910934 7 H s 13 -0.888672 1 C pz
16 0.892964 1 C py 153 -0.693862 7 H py
Vector 119 Occ=0.000000D+00 E= 2.750669D+00
MO Center= -1.7D-01, -1.1D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.072102 4 Cl s 126 -3.132091 5 H s
14 -3.112391 1 C s 43 3.083364 2 C s
39 -1.854966 2 C s 6 1.678650 1 C s
121 1.517581 4 Cl dxz 57 1.286798 2 C dyz
92 -1.220727 4 Cl s 42 -1.195366 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.808327D+00
MO Center= -3.6D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.806566 6 H s 146 -1.806566 7 H s
12 -1.066707 1 C py 37 -1.009770 2 C py
25 0.795321 1 C dxy 33 0.795178 2 C py
41 0.797633 2 C py 13 -0.775624 1 C pz
38 -0.734227 2 C pz 45 -0.662790 2 C py
Vector 121 Occ=0.000000D+00 E= 2.842128D+00
MO Center= -2.6D-01, 8.0D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.032966 3 C s 14 -4.805734 1 C s
156 4.562024 8 H s 43 -3.494277 2 C s
82 -2.971241 3 C dxx 44 -2.951954 2 C px
64 -2.853525 3 C s 10 2.653261 1 C s
46 2.557895 2 C pz 166 2.462856 9 H s
Vector 122 Occ=0.000000D+00 E= 2.870614D+00
MO Center= 4.2D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.471268 3 C s 14 6.355226 1 C s
44 3.986918 2 C px 166 -3.058682 9 H s
156 -2.612694 8 H s 109 -2.546009 4 Cl s
68 2.437159 3 C s 43 2.372813 2 C s
39 -2.071672 2 C s 136 2.066962 6 H s
Vector 123 Occ=0.000000D+00 E= 2.910602D+00
MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.091722 3 C py 37 -0.903239 2 C py
62 -0.791308 3 C py 67 0.793817 3 C pz
38 -0.656765 2 C pz 33 0.583850 2 C py
63 -0.575378 3 C pz 83 -0.471318 3 C dxy
34 0.424530 2 C pz 85 -0.367901 3 C dyy
Vector 124 Occ=0.000000D+00 E= 2.963180D+00
MO Center= 2.5D-01, 6.2D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.715258 9 H s 40 3.649390 2 C px
69 -3.491692 3 C px 93 -3.469836 4 Cl s
10 2.998823 1 C s 156 -2.396327 8 H s
42 1.824318 2 C pz 39 -1.648259 2 C s
71 -1.490750 3 C pz 43 1.436361 2 C s
Vector 125 Occ=0.000000D+00 E= 3.025836D+00
MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.294646 1 C s 43 -3.801379 2 C s
136 3.651018 6 H s 146 3.651019 7 H s
6 -3.473313 1 C s 126 3.376278 5 H s
166 3.307705 9 H s 64 -3.233276 3 C s
156 2.405445 8 H s 93 2.341966 4 Cl s
Vector 126 Occ=0.000000D+00 E= 3.141152D+00
MO Center= -2.9D-01, 4.3D-01, -5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.806605 1 C s 40 2.568270 2 C px
93 -2.387119 4 Cl s 14 1.801555 1 C s
68 -1.760172 3 C s 72 -1.689355 3 C s
71 -1.430240 3 C pz 136 -1.435375 6 H s
146 -1.435266 7 H s 11 1.353509 1 C px
Vector 127 Occ=0.000000D+00 E= 3.145774D+00
MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.852620 6 H s 146 -1.852701 7 H s
12 -1.207667 1 C py 25 0.972315 1 C dxy
13 -0.878107 1 C pz 77 0.765166 3 C dxy
8 -0.723431 1 C py 26 0.706991 1 C dxz
19 -0.560643 1 C dxy 78 0.556338 3 C dxz
Vector 128 Occ=0.000000D+00 E= 3.173399D+00
MO Center= -7.3D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.303103 2 C s 72 -3.557075 3 C s
39 -2.558006 2 C s 64 2.453079 3 C s
14 -2.151266 1 C s 68 -1.777862 3 C s
46 -1.605242 2 C pz 87 1.593115 3 C dzz
85 1.425379 3 C dyy 93 1.416953 4 Cl s
Vector 129 Occ=0.000000D+00 E= 3.178650D+00
MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.839595 6 H s 146 -0.839641 7 H s
48 -0.584984 2 C dxy 79 0.559538 3 C dyy
81 -0.559540 3 C dzz 37 0.498598 2 C py
49 -0.425366 2 C dxz 38 0.362547 2 C pz
80 -0.362682 3 C dyz 135 -0.357839 6 H s
Vector 130 Occ=0.000000D+00 E= 3.230022D+00
MO Center= -4.9D-01, 4.9D-01, -6.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.925337 3 C dxy 25 0.920160 1 C dxy
19 -0.749973 1 C dxy 78 -0.672831 3 C dxz
26 0.669071 1 C dxz 136 0.631288 6 H s
146 -0.631265 7 H s 20 -0.545326 1 C dxz
83 0.510469 3 C dxy 27 0.417628 1 C dyy
Vector 131 Occ=0.000000D+00 E= 3.260380D+00
MO Center= -3.8D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.188305 2 C s 68 -3.893943 3 C s
14 -3.615446 1 C s 72 -2.778529 3 C s
126 -2.386713 5 H s 82 2.017468 3 C dxx
64 1.844493 3 C s 57 1.412188 2 C dyz
6 1.375007 1 C s 46 -1.342052 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.277656D+00
MO Center= -4.5D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.869825 1 C s 68 2.829053 3 C s
43 -2.555168 2 C s 10 2.538667 1 C s
93 -2.207703 4 Cl s 44 2.162159 2 C px
42 2.042000 2 C pz 40 1.952628 2 C px
69 -1.847536 3 C px 39 -1.754599 2 C s
Vector 133 Occ=0.000000D+00 E= 3.405574D+00
MO Center= -7.4D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.415837 1 C s 72 6.826615 3 C s
43 -5.854210 2 C s 40 5.427347 2 C px
109 -3.114511 4 Cl s 14 3.060183 1 C s
46 3.032225 2 C pz 11 3.001557 1 C px
68 -2.574931 3 C s 45 -2.204802 2 C py
Vector 134 Occ=0.000000D+00 E= 3.466458D+00
MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.054002 1 C dxy 8 1.015915 1 C py
26 -0.766391 1 C dxz 9 0.738699 1 C pz
48 -0.662027 2 C dxy 19 0.601495 1 C dxy
144 0.600662 6 H pz 136 -0.594626 6 H s
146 0.594624 7 H s 153 0.595059 7 H py
Vector 135 Occ=0.000000D+00 E= 3.504451D+00
MO Center= -2.1D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.647385 3 C s 44 -3.205986 2 C px
14 -2.912447 1 C s 68 -2.831090 3 C s
166 -2.531154 9 H s 69 2.087746 3 C px
64 1.951503 3 C s 65 1.886811 3 C px
6 -1.817686 1 C s 136 1.730912 6 H s
Vector 136 Occ=0.000000D+00 E= 3.508051D+00
MO Center= -8.8D-01, 4.1D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.709305 3 C s 10 4.624825 1 C s
43 -3.866550 2 C s 68 -3.074989 3 C s
40 2.798829 2 C px 6 -2.700766 1 C s
11 2.647078 1 C px 42 -1.926288 2 C pz
29 -1.906919 1 C dzz 46 1.886055 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.564399D+00
MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.609704 2 C dxy 12 1.503237 1 C py
25 1.204276 1 C dxy 55 1.170446 2 C dxz
13 1.093035 1 C pz 136 -1.092392 6 H s
146 1.092398 7 H s 48 -0.907710 2 C dxy
26 0.875662 1 C dxz 19 -0.756553 1 C dxy
Vector 138 Occ=0.000000D+00 E= 3.573222D+00
MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.324600 1 C s 72 -3.236712 3 C s
156 -3.146453 8 H s 126 3.129437 5 H s
64 2.804783 3 C s 44 2.518625 2 C px
9 2.032961 1 C pz 43 1.989861 2 C s
109 -1.980643 4 Cl s 10 1.969192 1 C s
Vector 139 Occ=0.000000D+00 E= 3.614442D+00
MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.922319 2 C s 68 -4.427100 3 C s
43 -4.223171 2 C s 72 3.015798 3 C s
42 -2.975876 2 C pz 53 2.607298 2 C dxx
6 -2.506504 1 C s 10 -2.399325 1 C s
24 -2.190345 1 C dxx 69 2.181789 3 C px
Vector 140 Occ=0.000000D+00 E= 3.621591D+00
MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.173650 6 H s 146 -3.173593 7 H s
8 -2.577150 1 C py 9 -1.873918 1 C pz
12 -1.881839 1 C py 13 -1.368326 1 C pz
153 -1.346360 7 H py 27 1.319974 1 C dyy
29 -1.320009 1 C dzz 144 -1.297324 6 H pz
Vector 141 Occ=0.000000D+00 E= 3.672687D+00
MO Center= -4.4D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -4.784461 8 H s 64 4.544735 3 C s
43 3.301524 2 C s 72 -3.178934 3 C s
166 -3.000032 9 H s 82 2.734071 3 C dxx
87 2.550618 3 C dzz 86 -2.341182 3 C dyz
126 -2.136429 5 H s 53 -2.091175 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.689596D+00
MO Center= 2.4D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.980329 2 C dxy 48 -0.759628 2 C dxy
56 0.741394 2 C dyy 58 -0.741395 2 C dzz
55 0.712818 2 C dxz 70 -0.669085 3 C py
50 -0.629192 2 C dyy 52 0.629192 2 C dzz
49 -0.552342 2 C dxz 25 0.538848 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.790010D+00
MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.051889 2 C s 14 3.005853 1 C s
84 -2.654375 3 C dxz 156 2.568546 8 H s
72 1.975425 3 C s 83 1.930056 3 C dxy
67 1.715686 3 C pz 55 1.546068 2 C dxz
6 -1.524919 1 C s 26 1.485593 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.812511D+00
MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.719288 7 H pz 140 0.664974 6 H py
130 -0.588160 5 H py 154 -0.529675 7 H pz
143 -0.493605 6 H py 133 0.450342 5 H py
131 -0.427666 5 H pz 134 0.327455 5 H pz
141 -0.281248 6 H pz 41 0.196781 2 C py
Vector 145 Occ=0.000000D+00 E= 3.821364D+00
MO Center= -5.1D-01, 5.0D-01, -6.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.755391 1 C s 44 4.904004 2 C px
72 -3.417131 3 C s 28 -2.242821 1 C dyz
68 2.048697 3 C s 6 -2.027881 1 C s
40 -1.970480 2 C px 75 -1.854266 3 C pz
158 -1.784668 8 H s 53 1.736783 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.888334D+00
MO Center= -7.4D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.033723 2 C s 166 -3.808558 9 H s
72 -3.550259 3 C s 82 3.195515 3 C dxx
65 2.304518 3 C px 39 -1.811978 2 C s
55 -1.784200 2 C dxz 14 -1.755624 1 C s
40 1.594349 2 C px 172 1.403786 9 H px
Vector 147 Occ=0.000000D+00 E= 3.954084D+00
MO Center= -1.3D+00, 3.9D-01, -5.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.682695 1 C dxy 139 0.629147 6 H px
149 -0.629147 7 H px 8 -0.554769 1 C py
160 0.522548 8 H py 26 0.496406 1 C dxz
19 -0.473370 1 C dxy 136 0.461242 6 H s
146 -0.461248 7 H s 142 -0.433225 6 H px
Vector 148 Occ=0.000000D+00 E= 3.976151D+00
MO Center= 7.5D-01, 8.8D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.776220 9 H py 173 -0.619479 9 H py
171 0.564409 9 H pz 160 0.466150 8 H py
174 -0.450439 9 H pz 77 -0.401820 3 C dxy
83 0.392639 3 C dxy 163 -0.384364 8 H py
70 0.374267 3 C py 161 0.338948 8 H pz
Vector 149 Occ=0.000000D+00 E= 4.009541D+00
MO Center= 2.2D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.706184 3 C dxy 83 -0.697214 3 C dxy
160 0.604891 8 H py 163 -0.549628 8 H py
78 0.513482 3 C dxz 84 -0.506961 3 C dxz
170 -0.509060 9 H py 173 0.474808 9 H py
161 0.439830 8 H pz 164 -0.399645 8 H pz
Vector 150 Occ=0.000000D+00 E= 4.017134D+00
MO Center= -2.0D-01, 6.7D-01, -9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.554772 3 C s 14 -2.690393 1 C s
39 1.860472 2 C s 46 1.774968 2 C pz
44 -1.367049 2 C px 45 -1.290620 2 C py
109 -1.133942 4 Cl s 43 -1.094407 2 C s
53 -1.013443 2 C dxx 68 -0.950275 3 C s
Vector 151 Occ=0.000000D+00 E= 4.052851D+00
MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.673391 1 C s 39 -3.135601 2 C s
68 2.341664 3 C s 156 -1.494778 8 H s
40 -1.385182 2 C px 126 -1.391362 5 H s
11 -1.342017 1 C px 7 -1.221518 1 C px
72 -1.152501 3 C s 137 -1.154996 6 H s
Vector 152 Occ=0.000000D+00 E= 4.114403D+00
MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.772029 1 C py 130 0.771773 5 H py
133 -0.765090 5 H py 13 0.561364 1 C pz
131 0.561176 5 H pz 134 -0.556318 5 H pz
8 -0.515734 1 C py 27 0.499454 1 C dyy
29 -0.499451 1 C dzz 19 0.486448 1 C dxy
Vector 153 Occ=0.000000D+00 E= 4.146095D+00
MO Center= -1.6D+00, 9.7D-02, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.876795 3 C s 39 1.757027 2 C s
14 -1.154935 1 C s 28 -1.153489 1 C dyz
55 -1.073637 2 C dxz 82 1.076076 3 C dxx
71 -1.034895 3 C pz 42 -0.973969 2 C pz
13 0.920599 1 C pz 40 0.838601 2 C px
Vector 154 Occ=0.000000D+00 E= 4.159794D+00
MO Center= -1.8D-01, 6.9D-01, -9.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.811501 2 C s 68 -2.994431 3 C s
55 2.107004 2 C dxz 54 -1.532051 2 C dxy
166 1.464235 9 H s 82 -1.414729 3 C dxx
14 1.283173 1 C s 72 -1.269666 3 C s
69 1.230030 3 C px 57 -1.171841 2 C dyz
Vector 155 Occ=0.000000D+00 E= 4.182802D+00
MO Center= -6.6D-01, 6.6D-01, -9.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.433288 3 C s 64 -2.746014 3 C s
39 -2.694363 2 C s 82 -2.699947 3 C dxx
166 2.132782 9 H s 57 -2.095491 2 C dyz
14 -1.678376 1 C s 43 1.539935 2 C s
58 1.532024 2 C dzz 126 1.387121 5 H s
Vector 156 Occ=0.000000D+00 E= 4.264082D+00
MO Center= -1.3D+00, 2.6D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.472495 2 C s 10 3.281518 1 C s
93 -2.462303 4 Cl s 68 2.089580 3 C s
166 -2.013208 9 H s 82 1.710616 3 C dxx
11 1.557161 1 C px 42 1.473706 2 C pz
57 1.438298 2 C dyz 72 1.402854 3 C s
Vector 157 Occ=0.000000D+00 E= 4.478923D+00
MO Center= -2.7D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.693327 2 C s 72 4.506464 3 C s
14 4.461368 1 C s 109 -3.459450 4 Cl s
68 -3.424776 3 C s 39 3.180359 2 C s
93 2.548531 4 Cl s 46 2.471006 2 C pz
156 2.057130 8 H s 10 1.793478 1 C s
Vector 158 Occ=0.000000D+00 E= 4.593815D+00
MO Center= 6.1D-01, -3.3D-01, 4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.084933 4 Cl s 92 6.287422 4 Cl s
14 6.072537 1 C s 109 -5.747725 4 Cl s
119 -3.976320 4 Cl dxx 122 -3.866682 4 Cl dyy
124 -3.842261 4 Cl dzz 91 -3.415013 4 Cl s
44 3.011510 2 C px 116 -2.938237 4 Cl dyy
Vector 159 Occ=0.000000D+00 E= 4.771443D+00
MO Center= -5.7D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.517248 4 Cl s 109 -2.805727 4 Cl s
14 -2.735775 1 C s 43 2.521343 2 C s
6 -2.492544 1 C s 53 2.492417 2 C dxx
64 -2.308047 3 C s 82 -2.271094 3 C dxx
166 2.277419 9 H s 35 2.219350 2 C s
Vector 160 Occ=0.000000D+00 E= 5.067777D+00
MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.136296 1 C s 44 3.313167 2 C px
109 -2.300957 4 Cl s 72 -2.212674 3 C s
73 -1.668571 3 C px 167 1.360167 9 H s
65 1.335593 3 C px 93 1.330865 4 Cl s
75 -1.207552 3 C pz 157 -1.112798 8 H s
Vector 161 Occ=0.000000D+00 E= 5.070485D+00
MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.164832 1 C py 136 -0.872686 6 H s
146 0.872686 7 H s 150 0.859496 7 H py
9 0.846978 1 C pz 141 0.797989 6 H pz
19 -0.738674 1 C dxy 21 -0.598414 1 C dyy
23 0.598413 1 C dzz 20 -0.537110 1 C dxz
Vector 162 Occ=0.000000D+00 E= 5.106247D+00
MO Center= -1.1D-02, 7.3D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.689155 2 C s 14 -2.886276 1 C s
36 2.027060 2 C px 67 -1.984933 3 C pz
44 -1.963819 2 C px 39 -1.942250 2 C s
35 1.714082 2 C s 72 -1.634047 3 C s
38 -1.526910 2 C pz 84 1.456325 3 C dxz
Vector 163 Occ=0.000000D+00 E= 5.210266D+00
MO Center= -1.4D+00, 4.8D-01, -6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.701757 2 C s 14 -1.852380 1 C s
55 -1.844895 2 C dxz 57 1.543340 2 C dyz
82 1.516082 3 C dxx 126 -1.405403 5 H s
44 -1.355933 2 C px 9 -1.344177 1 C pz
54 1.341467 2 C dxy 39 -1.289197 2 C s
Vector 164 Occ=0.000000D+00 E= 8.662434D+00
MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.837346 2 C s 39 -5.120743 2 C s
64 -5.089629 3 C s 35 -4.763981 2 C s
72 -3.420453 3 C s 14 -3.327092 1 C s
68 -3.031019 3 C s 47 2.376215 2 C dxx
50 2.364004 2 C dyy 52 2.354383 2 C dzz
Vector 165 Occ=0.000000D+00 E= 8.849335D+00
MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.430057 1 C s 6 6.472388 1 C s
14 3.601943 1 C s 21 -3.115181 1 C dyy
23 -3.111416 1 C dzz 18 -3.075187 1 C dxx
43 -2.868405 2 C s 29 -2.481626 1 C dzz
27 -2.441357 1 C dyy 24 -2.397708 1 C dxx
Vector 166 Occ=0.000000D+00 E= 8.969902D+00
MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.455876 2 C s 68 -6.147210 3 C s
64 -4.450034 3 C s 35 4.097445 2 C s
43 -3.271374 2 C s 72 3.072208 3 C s
10 -2.683227 1 C s 79 2.291656 3 C dyy
81 2.291888 3 C dzz 76 2.273078 3 C dxx
Vector 167 Occ=0.000000D+00 E= 1.440503D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.273637 4 Cl s 92 4.877684 4 Cl s
90 -3.143875 4 Cl s 109 -3.087539 4 Cl s
113 -2.629277 4 Cl dxx 116 -2.632504 4 Cl dyy
118 -2.633044 4 Cl dzz 14 2.283508 1 C s
119 -2.087002 4 Cl dxx 122 -2.072578 4 Cl dyy
Vector 168 Occ=0.000000D+00 E= 2.596986D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.789286 4 Cl py 95 2.764684 4 Cl py
99 2.028155 4 Cl pz 96 2.010266 4 Cl pz
101 -1.973074 4 Cl py 102 -1.434668 4 Cl pz
104 1.049728 4 Cl py 105 0.763281 4 Cl pz
107 -0.509259 4 Cl py 108 -0.370294 4 Cl pz
Vector 169 Occ=0.000000D+00 E= 2.625978D+01
MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.994651 3 C s 97 -3.095952 4 Cl px
94 -3.076851 4 Cl px 14 -2.920637 1 C s
43 -2.583935 2 C s 44 -2.378204 2 C px
100 2.240219 4 Cl px 46 1.804146 2 C pz
45 -1.311836 2 C py 103 -1.292721 4 Cl px
Vector 170 Occ=0.000000D+00 E= 2.747814D+01
MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.592265 4 Cl pz 99 2.578902 4 Cl pz
10 2.390203 1 C s 102 -2.068338 4 Cl pz
43 -1.888737 2 C s 95 -1.884897 4 Cl py
98 -1.875180 4 Cl py 105 1.694122 4 Cl pz
94 1.632696 4 Cl px 97 1.624482 4 Cl px
Vector 171 Occ=0.000000D+00 E= 3.478327D+01
MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.357439 2 C s 64 -5.367669 3 C s
39 -4.832065 2 C s 68 -4.778593 3 C s
14 -4.078434 1 C s 60 3.341721 3 C s
35 -3.186919 2 C s 72 -2.811245 3 C s
31 2.717297 2 C s 6 -2.103305 1 C s
Vector 172 Occ=0.000000D+00 E= 3.551412D+01
MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.880793 1 C s 6 5.728051 1 C s
2 -4.396995 1 C s 14 3.012331 1 C s
29 -2.731790 1 C dzz 21 -2.694549 1 C dyy
23 -2.686465 1 C dzz 18 -2.647280 1 C dxx
24 -2.652862 1 C dxx 27 -2.642443 1 C dyy
Vector 173 Occ=0.000000D+00 E= 3.580926D+01
MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.645896 2 C s 68 -6.803436 3 C s
43 -5.571413 2 C s 72 4.464865 3 C s
35 4.340867 2 C s 31 -3.605260 2 C s
64 -3.118084 3 C s 60 2.827768 3 C s
53 -2.523202 2 C dxx 56 -2.479197 2 C dyy
Vector 174 Occ=0.000000D+00 E= 2.213879D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.979050 4 Cl s 90 -1.766030 4 Cl s
88 -1.555287 4 Cl s 93 1.188006 4 Cl s
92 1.091588 4 Cl s 91 0.776988 4 Cl s
109 -0.712562 4 Cl s 113 -0.622723 4 Cl dxx
116 -0.623296 4 Cl dyy 118 -0.623395 4 Cl dzz
center of mass
--------------
x = 0.11241979 y = -0.08313461 z = 0.11433383
moments of inertia (a.u.)
------------------
314.262508160709 44.819045028919 -61.638752226833
44.819045028919 438.722793937675 144.181183213497
-61.638752226833 144.181183213497 345.270467237505
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.443964 -0.061566 -0.061566 -0.320832
1 0 1 0 0.296732 0.041418 0.041418 0.213897
1 0 0 1 -0.408091 -0.056967 -0.056967 -0.294157
2 2 0 0 -22.059644 -82.774139 -82.774139 143.488633
2 1 1 0 0.096216 10.691291 10.691291 -21.286367
2 1 0 1 -0.132327 -14.703518 -14.703518 29.274708
2 0 2 0 -24.117414 -43.548308 -43.548308 62.979202
2 0 1 1 -0.972632 39.022008 39.022008 -79.016648
2 0 0 2 -23.486993 -68.840774 -68.840774 114.194556
Saving state for dft with suffix hess
/anfhome/eric.bylaska/Work/SNWC/arrows-189824/dft-pbe0-189824.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 18.6 date: Wed May 14 10:01:22 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 19.0
Time prior to 1st pass: 19.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619919184 -7.27D+02 1.67D-04 9.53D-05 19.3
d= 0,ls=0.0,diis 2 -577.2620040676 -1.21D-05 2.21D-05 5.71D-06 19.5
d= 0,ls=0.0,diis 3 -577.2620038433 2.24D-07 1.99D-05 7.58D-06 19.8
d= 0,ls=0.0,diis 4 -577.2620046880 -8.45D-07 6.09D-06 3.39D-07 20.0
Total DFT energy = -577.262004688006
One electron energy = -1088.747395403457
Coulomb energy = 408.065551113416
Exchange-Corr. energy = -46.067611050214
Nuclear repulsion energy = 149.487450652249
Numeric. integr. density = 39.999996701182
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.058663 0.397655 -0.546887 0.005111 -0.000051 0.000071
2 C -0.265237 0.494793 -0.680479 0.000000 0.000000 0.000000
3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 20.4 date: Wed May 14 10:01:24 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 20.6
Time prior to 1st pass: 20.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619931268 -7.27D+02 1.64D-04 9.44D-05 20.9
d= 0,ls=0.0,diis 2 -577.2620052097 -1.21D-05 2.29D-05 5.56D-06 21.2
d= 0,ls=0.0,diis 3 -577.2620049779 2.32D-07 1.97D-05 7.52D-06 21.4
d= 0,ls=0.0,diis 4 -577.2620058175 -8.40D-07 5.92D-06 3.23D-07 21.6
Total DFT energy = -577.262005817490
One electron energy = -1088.425666448399
Coulomb energy = 407.903328683276
Exchange-Corr. energy = -46.066996392766
Nuclear repulsion energy = 149.327328340398
Numeric. integr. density = 39.999997263416
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.078663 0.397655 -0.546887 -0.004914 0.000048 -0.000066
2 C -0.265237 0.494793 -0.680479 0.000000 0.000000 0.000000
3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 21.9 date: Wed May 14 10:01:26 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 22.1
Time prior to 1st pass: 22.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619903435 -7.27D+02 1.19D-04 8.68D-05 22.4
d= 0,ls=0.0,diis 2 -577.2620023059 -1.20D-05 1.28D-05 1.78D-06 22.6
d= 0,ls=0.0,diis 3 -577.2620025269 -2.21D-07 5.30D-06 3.02D-07 22.8
Total DFT energy = -577.262002526893
One electron energy = -1088.574896474590
Coulomb energy = 407.978710895016
Exchange-Corr. energy = -46.067320081367
Nuclear repulsion energy = 149.401503134049
Numeric. integr. density = 39.999997002278
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.407655 -0.546887 -0.000036 0.005561 -0.000233
2 C -0.265237 0.494793 -0.680479 0.000000 0.000000 0.000000
3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 23.2 date: Wed May 14 10:01:27 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 23.3
Time prior to 1st pass: 23.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619898528 -7.27D+02 1.16D-04 8.72D-05 23.6
d= 0,ls=0.0,diis 2 -577.2620018230 -1.20D-05 1.34D-05 1.81D-06 24.0
d= 0,ls=0.0,diis 3 -577.2620020461 -2.23D-07 5.08D-06 3.09D-07 24.2
Total DFT energy = -577.262002046100
One electron energy = -1088.597107310065
Coulomb energy = 407.989614874684
Exchange-Corr. energy = -46.067277810851
Nuclear repulsion energy = 149.412768200132
Numeric. integr. density = 39.999997080446
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.387655 -0.546887 0.000058 -0.005671 0.000221
2 C -0.265237 0.494793 -0.680479 0.000000 0.000000 0.000000
3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 24.5 date: Wed May 14 10:01:28 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 24.7
Time prior to 1st pass: 24.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619894418 -7.27D+02 1.27D-04 8.69D-05 24.9
d= 0,ls=0.0,diis 2 -577.2620011667 -1.17D-05 1.40D-05 1.78D-06 25.2
d= 0,ls=0.0,diis 3 -577.2620013773 -2.11D-07 6.05D-06 3.40D-07 25.5
Total DFT energy = -577.262001377328
One electron energy = -1088.601305741884
Coulomb energy = 407.991676559703
Exchange-Corr. energy = -46.067270231736
Nuclear repulsion energy = 149.414898036589
Numeric. integr. density = 39.999997096211
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.536887 0.000075 -0.000187 0.005789
2 C -0.265237 0.494793 -0.680479 0.000000 0.000000 0.000000
3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 25.8 date: Wed May 14 10:01:30 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 26.0
Time prior to 1st pass: 26.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619897828 -7.27D+02 1.30D-04 8.67D-05 26.3
d= 0,ls=0.0,diis 2 -577.2620015059 -1.17D-05 1.34D-05 1.76D-06 26.6
d= 0,ls=0.0,diis 3 -577.2620017154 -2.09D-07 6.12D-06 3.35D-07 26.8
Total DFT energy = -577.262001715371
One electron energy = -1088.570759348350
Coulomb energy = 407.976679549948
Exchange-Corr. energy = -46.067328357035
Nuclear repulsion energy = 149.399406440066
Numeric. integr. density = 39.999996989273
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.556887 -0.000056 0.000267 -0.005734
2 C -0.265237 0.494793 -0.680479 0.000000 0.000000 0.000000
3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 27.1 date: Wed May 14 10:01:31 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 27.3
Time prior to 1st pass: 27.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619820064 -7.27D+02 3.12D-04 1.31D-04 27.6
d= 0,ls=0.0,diis 2 -577.2619996767 -1.77D-05 6.46D-05 1.00D-05 27.9
d= 0,ls=0.0,diis 3 -577.2619998389 -1.62D-07 2.39D-05 7.94D-06 28.1
d= 0,ls=0.0,diis 4 -577.2620008121 -9.73D-07 5.05D-06 2.64D-07 28.3
Total DFT energy = -577.262000812100
One electron energy = -1088.629214251662
Coulomb energy = 408.005429484361
Exchange-Corr. energy = -46.067922744567
Nuclear repulsion energy = 149.429706699768
Numeric. integr. density = 39.999997152387
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.002266 -0.000070 0.000096
2 C -0.255237 0.494793 -0.680479 0.005926 0.001224 -0.001683
3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 28.7 date: Wed May 14 10:01:32 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 28.8
Time prior to 1st pass: 28.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619812831 -7.27D+02 3.16D-04 1.32D-04 29.1
d= 0,ls=0.0,diis 2 -577.2619989943 -1.77D-05 6.76D-05 1.00D-05 29.4
d= 0,ls=0.0,diis 3 -577.2619991553 -1.61D-07 2.35D-05 7.91D-06 29.7
d= 0,ls=0.0,diis 4 -577.2620001209 -9.66D-07 5.21D-06 2.95D-07 29.9
Total DFT energy = -577.262000120908
One electron energy = -1088.543689122103
Coulomb energy = 407.963414250845
Exchange-Corr. energy = -46.066703171837
Nuclear repulsion energy = 149.384977922187
Numeric. integr. density = 39.999996948425
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.002430 0.000062 -0.000086
2 C -0.275237 0.494793 -0.680479 -0.006023 -0.001203 0.001654
3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 30.3 date: Wed May 14 10:01:34 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 30.4
Time prior to 1st pass: 30.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619993491 -7.27D+02 2.48D-04 9.49D-05 30.7
d= 0,ls=0.0,diis 2 -577.2620141812 -1.48D-05 3.38D-05 4.07D-06 31.0
d= 0,ls=0.0,diis 3 -577.2620143274 -1.46D-07 1.21D-05 3.27D-06 31.2
d= 0,ls=0.0,diis 4 -577.2620146702 -3.43D-07 4.16D-06 4.22D-07 31.4
Total DFT energy = -577.262014670245
One electron energy = -1088.549948852330
Coulomb energy = 407.967744795713
Exchange-Corr. energy = -46.067931592593
Nuclear repulsion energy = 149.388120978965
Numeric. integr. density = 39.999996685750
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000049 -0.000743 0.000015
2 C -0.265237 0.504793 -0.680479 0.001225 0.003136 -0.002359
3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 31.8 date: Wed May 14 10:01:36 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 32.0
Time prior to 1st pass: 32.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619993535 -7.27D+02 2.66D-04 9.48D-05 32.2
d= 0,ls=0.0,diis 2 -577.2620141774 -1.48D-05 2.76D-05 4.06D-06 32.5
d= 0,ls=0.0,diis 3 -577.2620143146 -1.37D-07 1.21D-05 3.34D-06 32.7
d= 0,ls=0.0,diis 4 -577.2620146636 -3.49D-07 4.07D-06 4.38D-07 33.0
Total DFT energy = -577.262014663607
One electron energy = -1088.621970358330
Coulomb energy = 408.000592957004
Exchange-Corr. energy = -46.066667840322
Nuclear repulsion energy = 149.426030578041
Numeric. integr. density = 39.999997405264
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000131 0.000730 -0.000002
2 C -0.265237 0.484793 -0.680479 -0.001220 -0.003134 0.002338
3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 33.4 date: Wed May 14 10:01:37 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 33.6
Time prior to 1st pass: 33.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619895264 -7.27D+02 3.37D-04 1.18D-04 33.8
d= 0,ls=0.0,diis 2 -577.2620063117 -1.68D-05 3.79D-05 7.03D-06 34.1
d= 0,ls=0.0,diis 3 -577.2620065050 -1.93D-07 1.53D-05 5.35D-06 34.4
d= 0,ls=0.0,diis 4 -577.2620070606 -5.56D-07 5.08D-06 7.42D-07 34.6
Total DFT energy = -577.262007060627
One electron energy = -1088.635807521743
Coulomb energy = 408.006914280828
Exchange-Corr. energy = -46.066441297479
Nuclear repulsion energy = 149.433327477766
Numeric. integr. density = 39.999997542093
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000165 0.000004 -0.000734
2 C -0.265237 0.494793 -0.670479 -0.001664 -0.002333 0.004646
3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 35.0 date: Wed May 14 10:01:39 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 35.2
Time prior to 1st pass: 35.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619894422 -7.27D+02 3.32D-04 1.18D-04 35.4
d= 0,ls=0.0,diis 2 -577.2620062431 -1.68D-05 4.19D-05 7.09D-06 35.8
d= 0,ls=0.0,diis 3 -577.2620064604 -2.17D-07 1.50D-05 5.20D-06 36.1
d= 0,ls=0.0,diis 4 -577.2620070026 -5.42D-07 5.23D-06 7.06D-07 36.2
Total DFT energy = -577.262007002551
One electron energy = -1088.536835124026
Coulomb energy = 407.961812976440
Exchange-Corr. energy = -46.068175988913
Nuclear repulsion energy = 149.381191133949
Numeric. integr. density = 39.999996548707
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000084 -0.000013 0.000750
2 C -0.265237 0.494793 -0.690479 0.001702 0.002364 -0.004670
3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 36.7 date: Wed May 14 10:01:40 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 36.8
Time prior to 1st pass: 36.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619788235 -7.27D+02 1.94D-04 1.17D-04 37.1
d= 0,ls=0.0,diis 2 -577.2619925029 -1.37D-05 2.74D-05 6.83D-06 37.3
d= 0,ls=0.0,diis 3 -577.2619923942 1.09D-07 2.29D-05 7.36D-06 37.6
d= 0,ls=0.0,diis 4 -577.2619932357 -8.41D-07 7.13D-06 5.11D-07 37.8
Total DFT energy = -577.261993235702
One electron energy = -1088.501429469793
Coulomb energy = 407.940312747432
Exchange-Corr. energy = -46.066307004307
Nuclear repulsion energy = 149.365430490968
Numeric. integr. density = 39.999997084158
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000151 -0.000180 0.000248
2 C -0.265237 0.494793 -0.680479 -0.002517 -0.001275 0.001753
3 C 1.118947 1.722778 -2.369307 0.007433 0.000565 -0.000777
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 38.2 date: Wed May 14 10:01:42 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 38.4
Time prior to 1st pass: 38.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619791942 -7.27D+02 1.96D-04 1.16D-04 38.6
d= 0,ls=0.0,diis 2 -577.2619929014 -1.37D-05 2.67D-05 6.78D-06 38.9
d= 0,ls=0.0,diis 3 -577.2619928137 8.77D-08 2.41D-05 7.16D-06 39.1
d= 0,ls=0.0,diis 4 -577.2619936336 -8.20D-07 6.53D-06 4.87D-07 39.4
Total DFT energy = -577.261993633595
One electron energy = -1088.670948319955
Coulomb energy = 408.028166857745
Exchange-Corr. energy = -46.068306058175
Nuclear repulsion energy = 149.449093886790
Numeric. integr. density = 39.999996979949
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000241 0.000170 -0.000234
2 C -0.265237 0.494793 -0.680479 0.002492 0.001304 -0.001794
3 C 1.098947 1.722778 -2.369307 -0.007320 -0.000574 0.000790
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 39.8 date: Wed May 14 10:01:44 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 40.0
Time prior to 1st pass: 40.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620013134 -7.27D+02 2.11D-04 8.78D-05 40.3
d= 0,ls=0.0,diis 2 -577.2620127665 -1.15D-05 2.91D-05 5.17D-06 40.6
d= 0,ls=0.0,diis 3 -577.2620122932 4.73D-07 2.06D-05 9.16D-06 40.8
d= 0,ls=0.0,diis 4 -577.2620133978 -1.10D-06 4.94D-06 2.39D-07 41.0
d= 0,ls=0.0,diis 5 -577.2620134243 -2.65D-08 1.23D-06 2.00D-08 41.2
Total DFT energy = -577.262013424310
One electron energy = -1088.483959346724
Coulomb energy = 407.931428739509
Exchange-Corr. energy = -46.066420156634
Nuclear repulsion energy = 149.356937339538
Numeric. integr. density = 39.999997439131
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000008 0.000062 0.000037
2 C -0.265237 0.494793 -0.680479 -0.001308 -0.001750 0.001677
3 C 1.108947 1.732778 -2.369307 0.000538 0.003387 -0.003287
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 41.6 date: Wed May 14 10:01:45 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 41.8
Time prior to 1st pass: 41.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620013136 -7.27D+02 2.08D-04 8.80D-05 42.0
d= 0,ls=0.0,diis 2 -577.2620127912 -1.15D-05 2.91D-05 5.13D-06 42.4
d= 0,ls=0.0,diis 3 -577.2620123439 4.47D-07 2.18D-05 8.93D-06 42.6
d= 0,ls=0.0,diis 4 -577.2620134189 -1.08D-06 4.37D-06 2.37D-07 42.8
d= 0,ls=0.0,diis 5 -577.2620134449 -2.60D-08 1.20D-06 1.97D-08 43.0
Total DFT energy = -577.262013444884
One electron energy = -1088.688094619386
Coulomb energy = 408.036913743818
Exchange-Corr. energy = -46.068169532623
Nuclear repulsion energy = 149.457336963307
Numeric. integr. density = 39.999996607047
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000079 -0.000074 -0.000022
2 C -0.265237 0.494793 -0.680479 0.001302 0.001759 -0.001712
3 C 1.108947 1.712778 -2.369307 -0.000593 -0.003382 0.003279
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 43.4 date: Wed May 14 10:01:47 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 43.6
Time prior to 1st pass: 43.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619891468 -7.27D+02 2.70D-04 1.09D-04 43.8
d= 0,ls=0.0,diis 2 -577.2620016731 -1.25D-05 3.74D-05 9.39D-06 44.1
d= 0,ls=0.0,diis 3 -577.2620010417 6.31D-07 2.79D-05 1.43D-05 44.3
d= 0,ls=0.0,diis 4 -577.2620027586 -1.72D-06 5.63D-06 3.93D-07 44.5
d= 0,ls=0.0,diis 5 -577.2620028015 -4.29D-08 1.51D-06 3.18D-08 44.8
Total DFT energy = -577.262002801485
One electron energy = -1088.726652475117
Coulomb energy = 408.056837624356
Exchange-Corr. energy = -46.068505239109
Nuclear repulsion energy = 149.476317288385
Numeric. integr. density = 39.999996427331
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000092 0.000024 0.000057
2 C -0.265237 0.494793 -0.680479 0.001807 0.001719 -0.002876
3 C 1.108947 1.722778 -2.359307 -0.000828 -0.003281 0.005511
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 45.2 date: Wed May 14 10:01:49 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 45.4
Time prior to 1st pass: 45.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2619891711 -7.27D+02 2.69D-04 1.09D-04 45.6
d= 0,ls=0.0,diis 2 -577.2620016509 -1.25D-05 3.89D-05 9.37D-06 45.9
d= 0,ls=0.0,diis 3 -577.2620009745 6.76D-07 2.66D-05 1.46D-05 46.2
d= 0,ls=0.0,diis 4 -577.2620027370 -1.76D-06 5.56D-06 3.95D-07 46.5
d= 0,ls=0.0,diis 5 -577.2620027802 -4.32D-08 1.54D-06 3.23D-08 46.7
Total DFT energy = -577.262002780212
One electron energy = -1088.445913412354
Coulomb energy = 407.911772869254
Exchange-Corr. energy = -46.066101059195
Nuclear repulsion energy = 149.338238822083
Numeric. integr. density = 39.999997573328
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000005 -0.000035 -0.000041
2 C -0.265237 0.494793 -0.680479 -0.001784 -0.001671 0.002832
3 C 1.108947 1.722778 -2.379307 0.000728 0.003285 -0.005515
4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 47.1 date: Wed May 14 10:01:51 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 47.3
Time prior to 1st pass: 47.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620224121 -7.27D+02 1.05D-04 1.95D-05 47.5
d= 0,ls=0.0,diis 2 -577.2620260557 -3.64D-06 5.73D-05 2.94D-06 47.8
d= 0,ls=0.0,diis 3 -577.2620259869 6.88D-08 1.88D-05 3.66D-06 48.1
d= 0,ls=0.0,diis 4 -577.2620264265 -4.40D-07 4.01D-06 1.28D-07 48.3
Total DFT energy = -577.262026426519
One electron energy = -1088.414041513852
Coulomb energy = 407.898046234789
Exchange-Corr. energy = -46.066289702833
Nuclear repulsion energy = 149.320258555377
Numeric. integr. density = 39.999996445970
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000117 0.000199 -0.000273
2 C -0.265237 0.494793 -0.680479 -0.000679 0.000249 -0.000343
3 C 1.108947 1.722778 -2.369307 0.000070 0.000005 -0.000007
4 Cl 1.249830 -1.239249 1.704318 0.000766 -0.000444 0.000610
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 48.7 date: Wed May 14 10:01:52 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 48.9
Time prior to 1st pass: 48.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620225854 -7.27D+02 1.05D-04 1.96D-05 49.1
d= 0,ls=0.0,diis 2 -577.2620262446 -3.66D-06 5.64D-05 2.95D-06 49.4
d= 0,ls=0.0,diis 3 -577.2620261796 6.50D-08 1.82D-05 3.63D-06 49.7
d= 0,ls=0.0,diis 4 -577.2620266145 -4.35D-07 3.43D-06 1.31D-07 49.9
Total DFT energy = -577.262026614506
One electron energy = -1088.758296139575
Coulomb energy = 408.070475217284
Exchange-Corr. energy = -46.068316972217
Nuclear repulsion energy = 149.494111280002
Numeric. integr. density = 39.999997585165
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000207 -0.000211 0.000290
2 C -0.265237 0.494793 -0.680479 0.000651 -0.000249 0.000342
3 C 1.108947 1.722778 -2.369307 -0.000073 0.000004 -0.000006
4 Cl 1.229830 -1.239249 1.704318 -0.000761 0.000445 -0.000612
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 50.3 date: Wed May 14 10:01:54 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 50.5
Time prior to 1st pass: 50.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620219526 -7.27D+02 7.22D-05 2.23D-05 50.7
d= 0,ls=0.0,diis 2 -577.2620260987 -4.15D-06 4.29D-05 3.75D-06 51.0
d= 0,ls=0.0,diis 3 -577.2620260358 6.28D-08 1.74D-05 4.41D-06 51.2
d= 0,ls=0.0,diis 4 -577.2620265606 -5.25D-07 3.45D-06 1.34D-07 51.4
Total DFT energy = -577.262026560641
One electron energy = -1088.772154233649
Coulomb energy = 408.077941137780
Exchange-Corr. energy = -46.068516654274
Nuclear repulsion energy = 149.500703189502
Numeric. integr. density = 39.999996790702
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000098 -0.000044 0.000100
2 C -0.265237 0.494793 -0.680479 0.000265 -0.000612 0.000459
3 C 1.108947 1.722778 -2.369307 0.000126 -0.000129 0.000272
4 Cl 1.239830 -1.229249 1.704318 -0.000444 0.000749 -0.000852
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 51.8 date: Wed May 14 10:01:55 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 52.0
Time prior to 1st pass: 52.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620220261 -7.27D+02 7.12D-05 2.21D-05 52.2
d= 0,ls=0.0,diis 2 -577.2620261500 -4.12D-06 4.40D-05 3.74D-06 52.5
d= 0,ls=0.0,diis 3 -577.2620260807 6.93D-08 1.69D-05 4.44D-06 52.8
d= 0,ls=0.0,diis 4 -577.2620266107 -5.30D-07 3.35D-06 1.32D-07 53.0
Total DFT energy = -577.262026610745
One electron energy = -1088.400109894383
Coulomb energy = 407.890543031878
Exchange-Corr. energy = -46.066090797551
Nuclear repulsion energy = 149.313631049311
Numeric. integr. density = 39.999997283461
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000011 0.000034 -0.000085
2 C -0.265237 0.494793 -0.680479 -0.000289 0.000614 -0.000456
3 C 1.108947 1.722778 -2.369307 -0.000128 0.000138 -0.000282
4 Cl 1.239830 -1.249249 1.704318 0.000446 -0.000752 0.000847
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 53.4 date: Wed May 14 10:01:57 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 53.6
Time prior to 1st pass: 53.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620183602 -7.27D+02 8.98D-05 3.01D-05 53.8
d= 0,ls=0.0,diis 2 -577.2620230924 -4.73D-06 5.55D-05 6.49D-06 54.1
d= 0,ls=0.0,diis 3 -577.2620230836 8.73D-09 2.01D-05 6.62D-06 54.4
d= 0,ls=0.0,diis 4 -577.2620238736 -7.90D-07 4.07D-06 1.81D-07 54.6
Total DFT energy = -577.262023873621
One electron energy = -1088.330746185921
Coulomb energy = 407.855678802297
Exchange-Corr. energy = -46.065642866952
Nuclear repulsion energy = 149.278686376955
Numeric. integr. density = 39.999997368883
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000032 0.000087 -0.000092
2 C -0.265237 0.494793 -0.680479 -0.000388 0.000454 -0.000907
3 C 1.108947 1.722778 -2.369307 -0.000175 0.000280 -0.000318
4 Cl 1.239830 -1.239249 1.714318 0.000610 -0.000843 0.001297
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 55.0 date: Wed May 14 10:01:59 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 55.2
Time prior to 1st pass: 55.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620181958 -7.27D+02 9.09D-05 3.04D-05 55.4
d= 0,ls=0.0,diis 2 -577.2620229693 -4.77D-06 5.54D-05 6.57D-06 55.7
d= 0,ls=0.0,diis 3 -577.2620229688 4.94D-10 2.03D-05 6.60D-06 55.9
d= 0,ls=0.0,diis 4 -577.2620237569 -7.88D-07 4.15D-06 1.86D-07 56.2
Total DFT energy = -577.262023756905
One electron energy = -1088.842133677179
Coulomb energy = 408.113117160523
Exchange-Corr. energy = -46.068971580181
Nuclear repulsion energy = 149.535964339931
Numeric. integr. density = 39.999996691471
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000119 -0.000098 0.000107
2 C -0.265237 0.494793 -0.680479 0.000371 -0.000463 0.000915
3 C 1.108947 1.722778 -2.369307 0.000174 -0.000274 0.000307
4 Cl 1.239830 -1.239249 1.694318 -0.000615 0.000856 -0.001307
5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 56.7 date: Wed May 14 10:02:00 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 56.8
Time prior to 1st pass: 56.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620238647 -7.27D+02 3.67D-05 1.38D-05 57.0
d= 0,ls=0.0,diis 2 -577.2620255057 -1.64D-06 6.81D-06 6.67D-07 57.3
d= 0,ls=0.0,diis 3 -577.2620255320 -2.63D-08 3.30D-06 5.11D-07 57.5
Total DFT energy = -577.262025532032
One electron energy = -1088.614264464928
Coulomb energy = 407.998348498998
Exchange-Corr. energy = -46.068035989881
Nuclear repulsion energy = 149.421926423778
Numeric. integr. density = 39.999997108685
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000847 0.000556 -0.000764
2 C -0.265237 0.494793 -0.680479 -0.000137 0.000183 -0.000252
3 C 1.108947 1.722778 -2.369307 0.000012 0.000004 -0.000006
4 Cl 1.239830 -1.239249 1.704318 -0.000058 0.000014 -0.000019
5 H -3.882373 1.507661 -2.073454 0.000964 -0.000640 0.000880
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 57.9 date: Wed May 14 10:02:02 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 58.1
Time prior to 1st pass: 58.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620235944 -7.27D+02 3.70D-05 1.38D-05 58.4
d= 0,ls=0.0,diis 2 -577.2620252355 -1.64D-06 5.76D-06 6.80D-07 58.7
d= 0,ls=0.0,diis 3 -577.2620252608 -2.53D-08 3.29D-06 5.28D-07 58.9
Total DFT energy = -577.262025260795
One electron energy = -1088.558249744819
Coulomb energy = 407.970278826051
Exchange-Corr. energy = -46.066566568236
Nuclear repulsion energy = 149.392512226209
Numeric. integr. density = 39.999996965016
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000940 -0.000561 0.000771
2 C -0.265237 0.494793 -0.680479 0.000106 -0.000175 0.000241
3 C 1.108947 1.722778 -2.369307 -0.000014 0.000005 -0.000007
4 Cl 1.239830 -1.239249 1.704318 0.000066 -0.000019 0.000027
5 H -3.902373 1.507661 -2.073454 -0.000994 0.000625 -0.000859
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 59.3 date: Wed May 14 10:02:03 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 59.5
Time prior to 1st pass: 59.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620215238 -7.27D+02 2.60D-05 1.82D-05 59.7
d= 0,ls=0.0,diis 2 -577.2620236213 -2.10D-06 9.86D-06 1.11D-06 60.0
d= 0,ls=0.0,diis 3 -577.2620236666 -4.53D-08 4.19D-06 8.01D-07 60.2
Total DFT energy = -577.262023666614
One electron energy = -1088.567168358793
Coulomb energy = 407.974958507663
Exchange-Corr. energy = -46.066398279595
Nuclear repulsion energy = 149.396584464112
Numeric. integr. density = 39.999997195081
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000613 -0.001264 0.001095
2 C -0.265237 0.494793 -0.680479 -0.000003 -0.000010 -0.000018
3 C 1.108947 1.722778 -2.369307 -0.000005 0.000004 -0.000010
4 Cl 1.239830 -1.239249 1.704318 0.000001 0.000015 0.000005
5 H -3.892373 1.517661 -2.073454 -0.000641 0.001320 -0.001199
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 60.7 date: Wed May 14 10:02:04 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 60.8
Time prior to 1st pass: 60.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620214206 -7.27D+02 2.59D-05 1.82D-05 61.1
d= 0,ls=0.0,diis 2 -577.2620235248 -2.10D-06 8.23D-06 1.11D-06 61.4
d= 0,ls=0.0,diis 3 -577.2620235707 -4.59D-08 4.14D-06 7.83D-07 61.7
Total DFT energy = -577.262023570710
One electron energy = -1088.605308600726
Coulomb energy = 407.993647367002
Exchange-Corr. energy = -46.068206044639
Nuclear repulsion energy = 149.417843707654
Numeric. integr. density = 39.999996884368
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000539 0.001256 -0.001102
2 C -0.265237 0.494793 -0.680479 -0.000025 0.000016 0.000010
3 C 1.108947 1.722778 -2.369307 0.000003 0.000005 -0.000003
4 Cl 1.239830 -1.239249 1.704318 0.000008 -0.000020 0.000002
5 H -3.892373 1.497661 -2.073454 0.000625 -0.001333 0.001234
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 62.1 date: Wed May 14 10:02:06 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 62.3
Time prior to 1st pass: 62.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620166026 -7.27D+02 3.10D-05 2.65D-05 62.5
d= 0,ls=0.0,diis 2 -577.2620193967 -2.79D-06 1.08D-05 2.06D-06 62.7
d= 0,ls=0.0,diis 3 -577.2620194960 -9.93D-08 5.33D-06 1.29D-06 63.0
Total DFT energy = -577.262019496031
One electron energy = -1088.612641958227
Coulomb energy = 407.997322332026
Exchange-Corr. energy = -46.068562711175
Nuclear repulsion energy = 149.421862841345
Numeric. integr. density = 39.999996829030
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000763 0.001111 -0.001981
2 C -0.265237 0.494793 -0.680479 -0.000028 -0.000011 -0.000008
3 C 1.108947 1.722778 -2.369307 0.000004 0.000001 -0.000004
4 Cl 1.239830 -1.239249 1.704318 0.000009 -0.000001 0.000020
5 H -3.892373 1.507661 -2.063454 0.000870 -0.001239 0.002138
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 63.4 date: Wed May 14 10:02:07 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 63.6
Time prior to 1st pass: 63.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620168476 -7.27D+02 3.10D-05 2.64D-05 63.8
d= 0,ls=0.0,diis 2 -577.2620196256 -2.78D-06 1.22D-05 2.05D-06 64.1
d= 0,ls=0.0,diis 3 -577.2620197221 -9.66D-08 5.32D-06 1.30D-06 64.4
Total DFT energy = -577.262019722112
One electron energy = -1088.559921568312
Coulomb energy = 407.971324209268
Exchange-Corr. energy = -46.066047493665
Nuclear repulsion energy = 149.392625130597
Numeric. integr. density = 39.999997255769
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000823 -0.001086 0.001964
2 C -0.265237 0.494793 -0.680479 -0.000000 0.000017 -0.000000
3 C 1.108947 1.722778 -2.369307 -0.000007 0.000008 -0.000008
4 Cl 1.239830 -1.239249 1.704318 0.000000 -0.000004 -0.000012
5 H -3.892373 1.507661 -2.083454 -0.000871 0.001194 -0.002093
6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 64.8 date: Wed May 14 10:02:08 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 64.9
Time prior to 1st pass: 64.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620248074 -7.27D+02 3.63D-05 1.21D-05 65.2
d= 0,ls=0.0,diis 2 -577.2620262988 -1.49D-06 7.10D-06 5.77D-07 65.4
d= 0,ls=0.0,diis 3 -577.2620263072 -8.44D-09 6.09D-06 5.56D-07 65.7
Total DFT energy = -577.262026307211
One electron energy = -1088.612627333231
Coulomb energy = 407.996987779318
Exchange-Corr. energy = -46.067883335449
Nuclear repulsion energy = 149.421496582151
Numeric. integr. density = 39.999997439036
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000659 0.000323 0.000730
2 C -0.265237 0.494793 -0.680479 -0.000168 0.000111 0.000332
3 C 1.108947 1.722778 -2.369307 -0.000041 0.000011 -0.000023
4 Cl 1.239830 -1.239249 1.704318 0.000018 -0.000007 -0.000002
5 H -3.892373 1.507661 -2.073454 0.000025 -0.000067 -0.000103
6 H -3.728623 1.140564 1.257452 0.000800 -0.000322 -0.000829
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 66.1 date: Wed May 14 10:02:10 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 66.3
Time prior to 1st pass: 66.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620246508 -7.27D+02 3.65D-05 1.21D-05 66.5
d= 0,ls=0.0,diis 2 -577.2620261395 -1.49D-06 7.36D-06 5.96D-07 66.8
d= 0,ls=0.0,diis 3 -577.2620261478 -8.27D-09 6.26D-06 5.82D-07 67.0
Total DFT energy = -577.262026147775
One electron energy = -1088.559859630470
Coulomb energy = 407.971619922791
Exchange-Corr. energy = -46.066717665441
Nuclear repulsion energy = 149.392931225346
Numeric. integr. density = 39.999996629141
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000753 -0.000333 -0.000712
2 C -0.265237 0.494793 -0.680479 0.000137 -0.000104 -0.000338
3 C 1.108947 1.722778 -2.369307 0.000038 -0.000002 0.000011
4 Cl 1.239830 -1.239249 1.704318 -0.000009 0.000002 0.000009
5 H -3.892373 1.507661 -2.073454 -0.000053 0.000058 0.000114
6 H -3.748623 1.140564 1.257452 -0.000822 0.000348 0.000819
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 67.5 date: Wed May 14 10:02:11 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 67.6
Time prior to 1st pass: 67.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620242871 -7.27D+02 3.32D-05 1.31D-05 67.9
d= 0,ls=0.0,diis 2 -577.2620259598 -1.67D-06 5.91D-06 5.12D-07 68.1
d= 0,ls=0.0,diis 3 -577.2620259779 -1.81D-08 5.53D-06 4.29D-07 68.4
Total DFT energy = -577.262025977921
One electron energy = -1088.571438183153
Coulomb energy = 407.977397979836
Exchange-Corr. energy = -46.066719078815
Nuclear repulsion energy = 149.398733304211
Numeric. integr. density = 39.999997131942
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000365 -0.000799 -0.000843
2 C -0.265237 0.494793 -0.680479 -0.000019 0.000010 0.000022
3 C 1.108947 1.722778 -2.369307 -0.000004 0.000006 -0.000006
4 Cl 1.239830 -1.239249 1.704318 0.000005 -0.000006 0.000008
5 H -3.892373 1.507661 -2.073454 -0.000086 0.000063 0.000158
6 H -3.738623 1.150564 1.257452 -0.000343 0.000852 0.000935
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 68.8 date: Wed May 14 10:02:12 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 68.9
Time prior to 1st pass: 68.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620245760 -7.27D+02 3.32D-05 1.31D-05 69.2
d= 0,ls=0.0,diis 2 -577.2620262510 -1.68D-06 6.01D-06 4.97D-07 69.4
d= 0,ls=0.0,diis 3 -577.2620262696 -1.86D-08 5.40D-06 4.06D-07 69.7
Total DFT energy = -577.262026269590
One electron energy = -1088.600988867260
Coulomb energy = 407.991183783108
Exchange-Corr. energy = -46.067881789636
Nuclear repulsion energy = 149.415660604198
Numeric. integr. density = 39.999996953624
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000282 0.000780 0.000864
2 C -0.265237 0.494793 -0.680479 -0.000009 -0.000003 -0.000031
3 C 1.108947 1.722778 -2.369307 0.000002 0.000003 -0.000007
4 Cl 1.239830 -1.239249 1.704318 0.000003 0.000000 -0.000001
5 H -3.892373 1.507661 -2.073454 0.000059 -0.000072 -0.000147
6 H -3.738623 1.130564 1.257452 0.000328 -0.000818 -0.000948
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 70.1 date: Wed May 14 10:02:14 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 70.3
Time prior to 1st pass: 70.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620131627 -7.27D+02 2.86D-05 3.29D-05 70.5
d= 0,ls=0.0,diis 2 -577.2620165102 -3.35D-06 1.49D-05 3.09D-06 70.9
d= 0,ls=0.0,diis 3 -577.2620166531 -1.43D-07 1.05D-05 1.96D-06 71.1
d= 0,ls=0.0,diis 4 -577.2620168834 -2.30D-07 2.42D-06 1.22D-07 71.3
Total DFT energy = -577.262016883447
One electron energy = -1088.554932367854
Coulomb energy = 407.967551352189
Exchange-Corr. energy = -46.065611962787
Nuclear repulsion energy = 149.390976095004
Numeric. integr. density = 39.999997124953
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000756 -0.000849 -0.002487
2 C -0.265237 0.494793 -0.680479 0.000012 0.000025 -0.000015
3 C 1.108947 1.722778 -2.369307 -0.000005 -0.000008 0.000007
4 Cl 1.239830 -1.239249 1.704318 -0.000001 0.000001 0.000008
5 H -3.892373 1.507661 -2.073454 0.000059 -0.000095 -0.000172
6 H -3.738623 1.140564 1.267452 -0.000817 0.000938 0.002687
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 71.7 date: Wed May 14 10:02:15 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 71.9
Time prior to 1st pass: 71.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620128069 -7.27D+02 2.88D-05 3.33D-05 72.1
d= 0,ls=0.0,diis 2 -577.2620161780 -3.37D-06 1.47D-05 3.13D-06 72.4
d= 0,ls=0.0,diis 3 -577.2620163286 -1.51D-07 1.04D-05 1.95D-06 72.6
d= 0,ls=0.0,diis 4 -577.2620165564 -2.28D-07 2.48D-06 1.20D-07 72.8
Total DFT energy = -577.262016556409
One electron energy = -1088.617646989041
Coulomb energy = 408.001075656007
Exchange-Corr. energy = -46.069002208903
Nuclear repulsion energy = 149.423556985528
Numeric. integr. density = 39.999996961575
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000700 0.000873 0.002566
2 C -0.265237 0.494793 -0.680479 -0.000039 -0.000020 0.000005
3 C 1.108947 1.722778 -2.369307 0.000003 0.000017 -0.000020
4 Cl 1.239830 -1.239249 1.704318 0.000009 -0.000006 -0.000001
5 H -3.892373 1.507661 -2.073454 -0.000087 0.000086 0.000186
6 H -3.738623 1.140564 1.247452 0.000830 -0.000944 -0.002757
7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 73.3 date: Wed May 14 10:02:17 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 73.5
Time prior to 1st pass: 73.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620248071 -7.27D+02 3.63D-05 1.21D-05 73.7
d= 0,ls=0.0,diis 2 -577.2620262986 -1.49D-06 7.10D-06 5.77D-07 74.0
d= 0,ls=0.0,diis 3 -577.2620263070 -8.44D-09 6.09D-06 5.56D-07 74.2
Total DFT energy = -577.262026306988
One electron energy = -1088.612627330082
Coulomb energy = 407.996987781255
Exchange-Corr. energy = -46.067883335361
Nuclear repulsion energy = 149.421496577200
Numeric. integr. density = 39.999997439276
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000659 -0.000794 -0.000082
2 C -0.265237 0.494793 -0.680479 -0.000168 -0.000350 -0.000003
3 C 1.108947 1.722778 -2.369307 -0.000041 0.000019 -0.000017
4 Cl 1.239830 -1.239249 1.704318 0.000018 0.000004 0.000006
5 H -3.892373 1.507661 -2.073454 0.000025 0.000118 0.000032
6 H -3.738623 1.140564 1.257452 0.000024 0.000114 -0.000006
7 H -3.728622 -1.547830 -0.697346 0.000800 0.000888 0.000050
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 74.6 date: Wed May 14 10:02:18 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 74.7
Time prior to 1st pass: 74.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620246512 -7.27D+02 3.65D-05 1.21D-05 75.0
d= 0,ls=0.0,diis 2 -577.2620261400 -1.49D-06 7.31D-06 5.96D-07 75.3
d= 0,ls=0.0,diis 3 -577.2620261483 -8.37D-09 6.27D-06 5.82D-07 75.5
Total DFT energy = -577.262026148336
One electron energy = -1088.559859643659
Coulomb energy = 407.971619930915
Exchange-Corr. energy = -46.066717665859
Nuclear repulsion energy = 149.392931230267
Numeric. integr. density = 39.999996629076
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000753 0.000780 0.000097
2 C -0.265237 0.494793 -0.680479 0.000137 0.000354 -0.000006
3 C 1.108947 1.722778 -2.369307 0.000038 -0.000010 0.000005
4 Cl 1.239830 -1.239249 1.704318 -0.000009 -0.000009 0.000001
5 H -3.892373 1.507661 -2.073454 -0.000053 -0.000127 -0.000019
6 H -3.738623 1.140564 1.257452 -0.000042 -0.000085 -0.000001
7 H -3.748622 -1.547830 -0.697346 -0.000822 -0.000886 -0.000079
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 75.9 date: Wed May 14 10:02:20 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 76.1
Time prior to 1st pass: 76.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620105607 -7.27D+02 3.07D-05 3.73D-05 76.3
d= 0,ls=0.0,diis 2 -577.2620142685 -3.71D-06 1.54D-05 3.58D-06 76.6
d= 0,ls=0.0,diis 3 -577.2620144450 -1.76D-07 1.13D-05 2.17D-06 76.9
d= 0,ls=0.0,diis 4 -577.2620146991 -2.54D-07 2.62D-06 1.34D-07 77.1
Total DFT energy = -577.262014699131
One electron energy = -1088.621100874113
Coulomb energy = 408.002831456343
Exchange-Corr. energy = -46.069131545154
Nuclear repulsion energy = 149.425386263793
Numeric. integr. density = 39.999996936191
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000770 -0.002914 -0.000185
2 C -0.265237 0.494793 -0.680479 -0.000033 0.000011 0.000017
3 C 1.108947 1.722778 -2.369307 0.000006 0.000014 -0.000022
4 Cl 1.239830 -1.239249 1.704318 0.000008 0.000003 0.000005
5 H -3.892373 1.507661 -2.073454 -0.000061 -0.000142 -0.000019
6 H -3.738623 1.140564 1.257452 -0.000042 -0.000099 -0.000006
7 H -3.738622 -1.537830 -0.697346 0.000896 0.003136 0.000198
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 77.5 date: Wed May 14 10:02:21 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 77.7
Time prior to 1st pass: 77.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620109063 -7.27D+02 3.05D-05 3.68D-05 77.9
d= 0,ls=0.0,diis 2 -577.2620145847 -3.68D-06 1.57D-05 3.51D-06 78.1
d= 0,ls=0.0,diis 3 -577.2620147532 -1.68D-07 1.15D-05 2.18D-06 78.4
d= 0,ls=0.0,diis 4 -577.2620150078 -2.55D-07 2.64D-06 1.36D-07 78.6
Total DFT energy = -577.262015007788
One electron energy = -1088.551518285235
Coulomb energy = 407.965815408841
Exchange-Corr. energy = -46.065485595089
Nuclear repulsion energy = 149.389173463695
Numeric. integr. density = 39.999997147083
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000820 0.002818 0.000192
2 C -0.265237 0.494793 -0.680479 0.000005 -0.000004 -0.000025
3 C 1.108947 1.722778 -2.369307 -0.000008 -0.000005 0.000010
4 Cl 1.239830 -1.239249 1.704318 -0.000000 -0.000008 0.000001
5 H -3.892373 1.507661 -2.073454 0.000034 0.000132 0.000031
6 H -3.738623 1.140564 1.257452 0.000025 0.000127 -0.000001
7 H -3.738622 -1.557830 -0.697346 -0.000877 -0.003053 -0.000219
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 79.0 date: Wed May 14 10:02:23 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 79.1
Time prior to 1st pass: 79.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620268331 -7.27D+02 3.15D-05 9.13D-06 79.4
d= 0,ls=0.0,diis 2 -577.2620281731 -1.34D-06 3.03D-06 6.67D-08 79.6
d= 0,ls=0.0,diis 3 -577.2620281884 -1.53D-08 1.76D-06 1.19D-08 79.8
Total DFT energy = -577.262028188383
One electron energy = -1088.591596176543
Coulomb energy = 407.986759046497
Exchange-Corr. energy = -46.067404009182
Nuclear repulsion energy = 149.410212950846
Numeric. integr. density = 39.999996984397
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 -0.000045 -0.000185 -0.000442
2 C -0.265237 0.494793 -0.680479 0.000006 0.000034 -0.000019
3 C 1.108947 1.722778 -2.369307 0.000006 0.000005 -0.000003
4 Cl 1.239830 -1.239249 1.704318 0.000003 -0.000005 0.000004
5 H -3.892373 1.507661 -2.073454 0.000077 0.000216 0.000030
6 H -3.738623 1.140564 1.257452 -0.000104 -0.000261 -0.000029
7 H -3.738622 -1.547830 -0.687346 0.000055 0.000205 0.000446
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 80.2 date: Wed May 14 10:02:24 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 80.4
Time prior to 1st pass: 80.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620265316 -7.27D+02 3.16D-05 9.14D-06 80.6
d= 0,ls=0.0,diis 2 -577.2620278725 -1.34D-06 2.43D-06 6.86D-08 80.9
d= 0,ls=0.0,diis 3 -577.2620278873 -1.48D-08 1.97D-06 1.55D-08 81.2
Total DFT energy = -577.262027887298
One electron energy = -1088.580811195398
Coulomb energy = 407.981824503260
Exchange-Corr. energy = -46.067195508400
Nuclear repulsion energy = 149.404154313240
Numeric. integr. density = 39.999997104358
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000133 0.000185 0.000461
2 C -0.265237 0.494793 -0.680479 -0.000033 -0.000028 0.000010
3 C 1.108947 1.722778 -2.369307 -0.000008 0.000004 -0.000010
4 Cl 1.239830 -1.239249 1.704318 0.000006 -0.000001 0.000004
5 H -3.892373 1.507661 -2.073454 -0.000104 -0.000225 -0.000018
6 H -3.738623 1.140564 1.257452 0.000087 0.000288 0.000022
7 H -3.738622 -1.547830 -0.707346 -0.000076 -0.000216 -0.000478
8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 81.6 date: Wed May 14 10:02:25 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 81.7
Time prior to 1st pass: 81.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620225595 -7.27D+02 4.13D-05 1.78D-05 82.0
d= 0,ls=0.0,diis 2 -577.2620243582 -1.80D-06 9.24D-06 1.16D-06 82.2
d= 0,ls=0.0,diis 3 -577.2620242595 9.87D-08 5.72D-06 1.97D-06 82.5
Total DFT energy = -577.262024259475
One electron energy = -1088.597018405782
Coulomb energy = 407.990595267153
Exchange-Corr. energy = -46.068117731548
Nuclear repulsion energy = 149.412516610703
Numeric. integr. density = 39.999996778658
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000039 -0.000009 0.000012
2 C -0.265237 0.494793 -0.680479 0.000067 -0.000079 0.000108
3 C 1.108947 1.722778 -2.369307 -0.001174 0.000729 -0.001003
4 Cl 1.239830 -1.239249 1.704318 0.000015 -0.000030 0.000041
5 H -3.892373 1.507661 -2.073454 -0.000017 -0.000004 0.000006
6 H -3.738623 1.140564 1.257452 -0.000010 0.000016 0.000001
7 H -3.738622 -1.547830 -0.697346 -0.000010 -0.000005 -0.000015
8 H 0.181604 2.792030 -3.839830 0.001161 -0.000754 0.001036
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 82.9 date: Wed May 14 10:02:27 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 83.0
Time prior to 1st pass: 83.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620225537 -7.27D+02 4.09D-05 1.78D-05 83.3
d= 0,ls=0.0,diis 2 -577.2620243544 -1.80D-06 9.10D-06 1.14D-06 83.5
d= 0,ls=0.0,diis 3 -577.2620242572 9.72D-08 5.68D-06 1.94D-06 83.8
Total DFT energy = -577.262024257196
One electron energy = -1088.575440161327
Coulomb energy = 407.978001878666
Exchange-Corr. energy = -46.066485525114
Nuclear repulsion energy = 149.401899550579
Numeric. integr. density = 39.999997297015
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000048 -0.000002 0.000003
2 C -0.265237 0.494793 -0.680479 -0.000096 0.000084 -0.000115
3 C 1.108947 1.722778 -2.369307 0.001175 -0.000711 0.000978
4 Cl 1.239830 -1.239249 1.704318 -0.000007 0.000025 -0.000034
5 H -3.892373 1.507661 -2.073454 -0.000011 -0.000004 0.000006
6 H -3.738623 1.140564 1.257452 -0.000007 0.000012 -0.000008
7 H -3.738622 -1.547830 -0.697346 -0.000007 0.000004 -0.000014
8 H 0.161604 2.792030 -3.839830 -0.001168 0.000737 -0.001014
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 84.2 date: Wed May 14 10:02:28 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 84.3
Time prior to 1st pass: 84.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620219199 -7.27D+02 4.02D-05 2.09D-05 84.6
d= 0,ls=0.0,diis 2 -577.2620242849 -2.37D-06 9.22D-06 1.66D-06 84.8
d= 0,ls=0.0,diis 3 -577.2620241678 1.17D-07 7.01D-06 2.68D-06 85.1
Total DFT energy = -577.262024167784
One electron energy = -1088.558841753932
Coulomb energy = 407.969319574457
Exchange-Corr. energy = -46.066293744544
Nuclear repulsion energy = 149.393791756235
Numeric. integr. density = 39.999997053516
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000061 -0.000051 -0.000028
2 C -0.265237 0.494793 -0.680479 0.000060 -0.000036 0.000111
3 C 1.108947 1.722778 -2.369307 0.000662 -0.001166 0.001179
4 Cl 1.239830 -1.239249 1.704318 -0.000008 0.000043 0.000050
5 H -3.892373 1.507661 -2.073454 -0.000018 -0.000001 0.000009
6 H -3.738623 1.140564 1.257452 0.000001 0.000017 -0.000014
7 H -3.738622 -1.547830 -0.697346 -0.000013 0.000005 -0.000009
8 H 0.171604 2.802030 -3.839830 -0.000740 0.001170 -0.001299
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 85.5 date: Wed May 14 10:02:29 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 85.7
Time prior to 1st pass: 85.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620218433 -7.27D+02 4.05D-05 2.09D-05 85.9
d= 0,ls=0.0,diis 2 -577.2620242129 -2.37D-06 9.76D-06 1.69D-06 86.3
d= 0,ls=0.0,diis 3 -577.2620240954 1.18D-07 7.09D-06 2.73D-06 86.5
Total DFT energy = -577.262024095359
One electron energy = -1088.613661767143
Coulomb energy = 407.999306123156
Exchange-Corr. energy = -46.068311811891
Nuclear repulsion energy = 149.420643360519
Numeric. integr. density = 39.999997038483
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000026 0.000040 0.000043
2 C -0.265237 0.494793 -0.680479 -0.000088 0.000042 -0.000121
3 C 1.108947 1.722778 -2.369307 -0.000677 0.001174 -0.001211
4 Cl 1.239830 -1.239249 1.704318 0.000016 -0.000048 -0.000044
5 H -3.892373 1.507661 -2.073454 -0.000010 -0.000008 0.000003
6 H -3.738623 1.140564 1.257452 -0.000019 0.000011 0.000007
7 H -3.738622 -1.547830 -0.697346 -0.000004 -0.000007 -0.000020
8 H 0.171604 2.782030 -3.839830 0.000748 -0.001175 0.001328
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 86.9 date: Wed May 14 10:02:31 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 87.1
Time prior to 1st pass: 87.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620169193 -7.27D+02 4.04D-05 2.91D-05 87.3
d= 0,ls=0.0,diis 2 -577.2620196994 -2.78D-06 1.22D-05 3.13D-06 87.6
d= 0,ls=0.0,diis 3 -577.2620195462 1.53D-07 9.08D-06 4.39D-06 87.8
Total DFT energy = -577.262019546186
One electron energy = -1088.623931715193
Coulomb energy = 408.004901038924
Exchange-Corr. energy = -46.068705076321
Nuclear repulsion energy = 149.425716206404
Numeric. integr. density = 39.999997031740
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000019 -0.000041 -0.000015
2 C -0.265237 0.494793 -0.680479 -0.000117 0.000119 -0.000117
3 C 1.108947 1.722778 -2.369307 -0.000937 0.001217 -0.001965
4 Cl 1.239830 -1.239249 1.704318 0.000020 0.000045 0.000018
5 H -3.892373 1.507661 -2.073454 -0.000008 -0.000002 0.000008
6 H -3.738623 1.140564 1.257452 -0.000007 0.000020 0.000003
7 H -3.738622 -1.547830 -0.697346 -0.000017 -0.000011 -0.000010
8 H 0.171604 2.792030 -3.829830 0.001036 -0.001334 0.002042
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 88.3 date: Wed May 14 10:02:32 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 88.4
Time prior to 1st pass: 88.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620171229 -7.27D+02 3.99D-05 2.89D-05 88.7
d= 0,ls=0.0,diis 2 -577.2620198937 -2.77D-06 1.17D-05 3.04D-06 88.9
d= 0,ls=0.0,diis 3 -577.2620197383 1.55D-07 9.01D-06 4.32D-06 89.1
Total DFT energy = -577.262019738329
One electron energy = -1088.548680835236
Coulomb energy = 407.963779925918
Exchange-Corr. energy = -46.065906137514
Nuclear repulsion energy = 149.388787308503
Numeric. integr. density = 39.999997053114
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000068 0.000030 0.000030
2 C -0.265237 0.494793 -0.680479 0.000088 -0.000111 0.000108
3 C 1.108947 1.722778 -2.369307 0.000907 -0.001174 0.001926
4 Cl 1.239830 -1.239249 1.704318 -0.000012 -0.000050 -0.000011
5 H -3.892373 1.507661 -2.073454 -0.000020 -0.000007 0.000004
6 H -3.738623 1.140564 1.257452 -0.000010 0.000008 -0.000011
7 H -3.738622 -1.547830 -0.697346 -0.000000 0.000009 -0.000019
8 H 0.171604 2.792030 -3.849830 -0.001011 0.001293 -0.002007
9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 89.5 date: Wed May 14 10:02:33 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 89.7
Time prior to 1st pass: 89.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620073584 -7.27D+02 4.28D-05 4.56D-05 89.9
d= 0,ls=0.0,diis 2 -577.2620113061 -3.95D-06 1.83D-05 5.69D-06 90.2
d= 0,ls=0.0,diis 3 -577.2620111016 2.05D-07 1.51D-05 7.34D-06 90.5
d= 0,ls=0.0,diis 4 -577.2620120343 -9.33D-07 4.84D-06 1.70D-07 90.7
Total DFT energy = -577.262012034323
One electron energy = -1088.545777863701
Coulomb energy = 407.964112642708
Exchange-Corr. energy = -46.065400598296
Nuclear repulsion energy = 149.385053784966
Numeric. integr. density = 39.999997114893
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000047 -0.000017 0.000023
2 C -0.265237 0.494793 -0.680479 -0.000155 0.000024 -0.000033
3 C 1.108947 1.722778 -2.369307 -0.003449 0.000046 -0.000063
4 Cl 1.239830 -1.239249 1.704318 0.000020 -0.000000 0.000000
5 H -3.892373 1.507661 -2.073454 -0.000009 -0.000004 0.000005
6 H -3.738623 1.140564 1.257452 -0.000013 0.000012 -0.000001
7 H -3.738622 -1.547830 -0.697346 -0.000013 -0.000003 -0.000012
8 H 0.171604 2.792030 -3.839830 -0.000070 -0.000016 0.000022
9 H 3.159782 1.697355 -2.334345 0.003643 -0.000041 0.000057
atom: 9 xyz: 1(-) wall time: 91.2 date: Wed May 14 10:02:35 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 91.3
Time prior to 1st pass: 91.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620069468 -7.27D+02 4.31D-05 4.63D-05 91.6
d= 0,ls=0.0,diis 2 -577.2620109209 -3.97D-06 1.87D-05 5.91D-06 91.8
d= 0,ls=0.0,diis 3 -577.2620107222 1.99D-07 1.48D-05 7.51D-06 92.1
d= 0,ls=0.0,diis 4 -577.2620116756 -9.53D-07 4.95D-06 1.75D-07 92.2
Total DFT energy = -577.262011675574
One electron energy = -1088.626897380613
Coulomb energy = 408.004553277417
Exchange-Corr. energy = -46.069218287759
Nuclear repulsion energy = 149.429550715382
Numeric. integr. density = 39.999996958588
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000040 0.000005 -0.000007
2 C -0.265237 0.494793 -0.680479 0.000126 -0.000018 0.000024
3 C 1.108947 1.722778 -2.369307 0.003558 -0.000038 0.000052
4 Cl 1.239830 -1.239249 1.704318 -0.000011 -0.000005 0.000007
5 H -3.892373 1.507661 -2.073454 -0.000018 -0.000005 0.000007
6 H -3.738623 1.140564 1.257452 -0.000004 0.000016 -0.000007
7 H -3.738622 -1.547830 -0.697346 -0.000004 0.000001 -0.000017
8 H 0.171604 2.792030 -3.839830 0.000066 0.000010 -0.000013
9 H 3.139782 1.697355 -2.334345 -0.003752 0.000033 -0.000046
atom: 9 xyz: 2(+) wall time: 92.6 date: Wed May 14 10:02:36 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 92.9
Time prior to 1st pass: 92.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620270331 -7.27D+02 5.67D-05 1.12D-05 93.1
d= 0,ls=0.0,diis 2 -577.2620287538 -1.72D-06 4.05D-06 8.29D-08 93.4
d= 0,ls=0.0,diis 3 -577.2620287802 -2.64D-08 1.25D-06 7.78D-09 93.6
Total DFT energy = -577.262028780221
One electron energy = -1088.577668346436
Coulomb energy = 407.980085425912
Exchange-Corr. energy = -46.067294134816
Nuclear repulsion energy = 149.402848275119
Numeric. integr. density = 39.999997121682
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000041 0.000062 0.000082
2 C -0.265237 0.494793 -0.680479 -0.000180 0.000031 -0.000000
3 C 1.108947 1.722778 -2.369307 0.000068 -0.000397 0.000093
4 Cl 1.239830 -1.239249 1.704318 0.000001 -0.000034 -0.000026
5 H -3.892373 1.507661 -2.073454 -0.000014 -0.000006 0.000003
6 H -3.738623 1.140564 1.257452 -0.000031 0.000009 -0.000002
7 H -3.738622 -1.547830 -0.697346 0.000004 -0.000002 -0.000020
8 H 0.171604 2.792030 -3.839830 0.000140 0.000019 0.000000
9 H 3.149782 1.707355 -2.334345 -0.000030 0.000317 -0.000131
atom: 9 xyz: 2(-) wall time: 94.0 date: Wed May 14 10:02:38 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 94.1
Time prior to 1st pass: 94.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620269558 -7.27D+02 5.62D-05 1.12D-05 94.4
d= 0,ls=0.0,diis 2 -577.2620286778 -1.72D-06 4.94D-06 8.25D-08 94.7
d= 0,ls=0.0,diis 3 -577.2620287049 -2.71D-08 1.31D-06 7.04D-09 94.9
Total DFT energy = -577.262028704913
One electron energy = -1088.594734286581
Coulomb energy = 407.988490306312
Exchange-Corr. energy = -46.067305503310
Nuclear repulsion energy = 149.411520778666
Numeric. integr. density = 39.999996957278
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000045 -0.000073 -0.000067
2 C -0.265237 0.494793 -0.680479 0.000152 -0.000026 -0.000009
3 C 1.108947 1.722778 -2.369307 -0.000086 0.000407 -0.000107
4 Cl 1.239830 -1.239249 1.704318 0.000007 0.000028 0.000034
5 H -3.892373 1.507661 -2.073454 -0.000014 -0.000003 0.000009
6 H -3.738623 1.140564 1.257452 0.000013 0.000020 -0.000005
7 H -3.738622 -1.547830 -0.697346 -0.000021 -0.000001 -0.000009
8 H 0.171604 2.792030 -3.839830 -0.000143 -0.000025 0.000009
9 H 3.149782 1.687355 -2.334345 0.000046 -0.000327 0.000144
atom: 9 xyz: 3(+) wall time: 95.3 date: Wed May 14 10:02:39 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 95.5
Time prior to 1st pass: 95.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620267306 -7.27D+02 5.98D-05 1.07D-05 95.8
d= 0,ls=0.0,diis 2 -577.2620282233 -1.49D-06 4.80D-06 7.00D-08 96.1
d= 0,ls=0.0,diis 3 -577.2620282426 -1.93D-08 1.35D-06 7.57D-09 96.3
Total DFT energy = -577.262028242565
One electron energy = -1088.597943885268
Coulomb energy = 407.990068896792
Exchange-Corr. energy = -46.067307478333
Nuclear repulsion energy = 149.413154224243
Numeric. integr. density = 39.999996927668
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000046 0.000069 0.000027
2 C -0.265237 0.494793 -0.680479 0.000214 0.000008 0.000022
3 C 1.108947 1.722778 -2.369307 -0.000115 0.000105 -0.000474
4 Cl 1.239830 -1.239249 1.704318 0.000009 -0.000033 -0.000008
5 H -3.892373 1.507661 -2.073454 -0.000014 -0.000007 0.000007
6 H -3.738623 1.140564 1.257452 -0.000015 0.000010 -0.000003
7 H -3.738622 -1.547830 -0.697346 0.000010 -0.000001 -0.000019
8 H 0.171604 2.792030 -3.839830 -0.000196 -0.000009 0.000030
9 H 3.149782 1.697355 -2.324345 0.000059 -0.000142 0.000418
atom: 9 xyz: 3(-) wall time: 96.7 date: Wed May 14 10:02:40 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 96.8
Time prior to 1st pass: 96.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842050
Stack Space remaining (MW): 96.85 96845564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.2620268369 -7.27D+02 6.00D-05 1.07D-05 97.1
d= 0,ls=0.0,diis 2 -577.2620283281 -1.49D-06 3.40D-06 7.05D-08 97.4
d= 0,ls=0.0,diis 3 -577.2620283467 -1.86D-08 1.35D-06 8.17D-09 97.6
Total DFT energy = -577.262028346662
One electron energy = -1088.574470646317
Coulomb energy = 407.978507041991
Exchange-Corr. energy = -46.067291765976
Nuclear repulsion energy = 149.401227023640
Numeric. integr. density = 39.999997154083
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.068663 0.397655 -0.546887 0.000040 -0.000080 -0.000012
2 C -0.265237 0.494793 -0.680479 -0.000242 -0.000001 -0.000029
3 C 1.108947 1.722778 -2.369307 0.000097 -0.000095 0.000460
4 Cl 1.239830 -1.239249 1.704318 -0.000000 0.000027 0.000016
5 H -3.892373 1.507661 -2.073454 -0.000014 -0.000002 0.000006
6 H -3.738623 1.140564 1.257452 -0.000003 0.000018 -0.000004
7 H -3.738622 -1.547830 -0.697346 -0.000028 -0.000001 -0.000010
8 H 0.171604 2.792030 -3.839830 0.000193 0.000002 -0.000021
9 H 3.149782 1.697355 -2.344345 -0.000044 0.000133 -0.000404
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.5012 -0.0048 0.0067 -0.2348 -0.0090 0.0125 -0.0196 -0.0035
2 -0.0048 0.5616 -0.0227 -0.0066 -0.0736 0.0008 -0.0175 0.0068
3 0.0067 -0.0227 0.5762 0.0091 0.0009 -0.0742 0.0241 0.0029
4 -0.2348 -0.0066 0.0091 0.5974 0.1218 -0.1676 -0.2504 -0.1305
5 -0.0090 -0.0736 0.0009 0.1218 0.3135 -0.2348 -0.1290 -0.1754
6 0.0125 0.0008 -0.0742 -0.1676 -0.2348 0.4658 0.1774 0.1695
7 -0.0196 -0.0175 0.0241 -0.2504 -0.1290 0.1774 0.7377 0.0568
8 -0.0035 0.0068 0.0029 -0.1305 -0.1754 0.1695 0.0568 0.3385
9 0.0049 0.0029 0.0049 0.1796 0.1695 -0.2854 -0.0781 -0.3283
10 -0.0162 0.0205 -0.0282 -0.0665 0.0249 -0.0343 0.0071 0.0001
11 0.0055 -0.0039 0.0093 0.0277 -0.0613 0.0458 0.0127 -0.0133
12 -0.0076 0.0093 -0.0100 -0.0379 0.0458 -0.0911 -0.0175 0.0277
13 -0.0894 0.0558 -0.0768 -0.0122 0.0179 -0.0246 0.0013 -0.0001
14 0.0576 -0.1260 0.1098 0.0011 -0.0013 -0.0014 -0.0004 -0.0001
15 -0.0793 0.1099 -0.1972 -0.0014 -0.0014 -0.0004 0.0005 -0.0004
16 -0.0706 0.0328 0.0721 -0.0153 0.0107 0.0335 -0.0040 0.0006
17 0.0324 -0.0790 -0.0853 -0.0005 0.0007 0.0027 -0.0003 0.0001
18 0.0728 -0.0861 -0.2527 0.0025 0.0022 -0.0010 -0.0004 -0.0013
19 -0.0706 -0.0787 -0.0090 -0.0153 -0.0352 0.0001 -0.0040 0.0014
20 -0.0795 -0.2866 -0.0188 -0.0019 0.0008 0.0021 0.0007 0.0010
21 -0.0089 -0.0185 -0.0451 0.0019 0.0031 -0.0014 0.0007 0.0000
22 -0.0005 -0.0003 0.0005 0.0081 -0.0081 0.0112 -0.1174 0.0720
23 0.0018 -0.0046 -0.0035 0.0074 -0.0039 0.0116 0.0669 -0.1170
24 -0.0024 -0.0036 -0.0023 -0.0103 0.0115 -0.0113 -0.0922 0.1196
25 0.0004 -0.0011 0.0015 -0.0141 0.0021 -0.0029 -0.3504 0.0042
26 -0.0002 0.0068 0.0075 -0.0166 0.0028 0.0004 0.0077 -0.0402
27 0.0003 0.0074 0.0019 0.0228 0.0004 0.0025 -0.0106 0.0100
9 10 11 12 13 14 15 16
1 0.0049 -0.0162 0.0055 -0.0076 -0.0894 0.0576 -0.0793 -0.0706
2 0.0029 0.0205 -0.0039 0.0093 0.0558 -0.1260 0.1099 0.0328
3 0.0049 -0.0282 0.0093 -0.0100 -0.0768 0.1098 -0.1972 0.0721
4 0.1796 -0.0665 0.0277 -0.0379 -0.0122 0.0011 -0.0014 -0.0153
5 0.1695 0.0249 -0.0613 0.0458 0.0179 -0.0013 -0.0014 0.0107
6 -0.2854 -0.0343 0.0458 -0.0911 -0.0246 -0.0014 -0.0004 0.0335
7 -0.0781 0.0071 0.0127 -0.0175 0.0013 -0.0004 0.0005 -0.0040
8 -0.3283 0.0001 -0.0133 0.0277 -0.0001 -0.0001 -0.0004 0.0006
9 0.5513 -0.0001 0.0277 -0.0312 0.0001 -0.0004 0.0002 -0.0017
10 -0.0001 0.0763 -0.0445 0.0612 -0.0062 -0.0003 0.0005 0.0013
11 0.0277 -0.0445 0.0750 -0.0850 0.0017 0.0017 0.0001 -0.0004
12 -0.0312 0.0612 -0.0850 0.1302 -0.0023 0.0001 0.0016 -0.0005
13 0.0001 -0.0062 0.0017 -0.0023 0.0979 -0.0633 0.0870 0.0039
14 -0.0004 -0.0003 0.0017 0.0001 -0.0633 0.1327 -0.1217 -0.0062
15 0.0002 0.0005 0.0001 0.0016 0.0870 -0.1217 0.2115 -0.0109
16 -0.0017 0.0013 -0.0004 -0.0005 0.0039 -0.0062 -0.0109 0.0811
17 0.0001 0.0001 -0.0003 0.0004 -0.0073 0.0068 0.0152 -0.0335
18 0.0014 -0.0005 0.0004 0.0005 0.0073 -0.0090 -0.0179 -0.0824
19 -0.0011 0.0013 0.0006 0.0002 0.0039 0.0122 0.0026 0.0033
20 -0.0016 0.0004 0.0006 0.0002 -0.0047 -0.0137 -0.0025 -0.0034
21 0.0003 -0.0001 -0.0002 -0.0000 0.0090 0.0221 0.0024 -0.0095
22 -0.0990 0.0011 -0.0027 0.0038 -0.0003 -0.0000 0.0000 -0.0002
23 0.1195 -0.0012 0.0046 0.0047 -0.0004 0.0004 0.0003 0.0010
24 -0.1945 0.0016 0.0047 0.0015 0.0006 0.0003 0.0002 0.0002
25 -0.0057 0.0016 0.0002 -0.0003 0.0005 0.0001 -0.0001 -0.0004
26 0.0100 -0.0003 -0.0031 -0.0030 -0.0000 -0.0001 -0.0003 -0.0022
27 -0.0467 0.0004 -0.0030 -0.0012 0.0000 -0.0003 0.0000 -0.0006
17 18 19 20 21 22 23 24
1 0.0324 0.0728 -0.0706 -0.0795 -0.0089 -0.0005 0.0018 -0.0024
2 -0.0790 -0.0861 -0.0787 -0.2866 -0.0185 -0.0003 -0.0046 -0.0036
3 -0.0853 -0.2527 -0.0090 -0.0188 -0.0451 0.0005 -0.0035 -0.0023
4 -0.0005 0.0025 -0.0153 -0.0019 0.0019 0.0081 0.0074 -0.0103
5 0.0007 0.0022 -0.0352 0.0008 0.0031 -0.0081 -0.0039 0.0115
6 0.0027 -0.0010 0.0001 0.0021 -0.0014 0.0112 0.0116 -0.0113
7 -0.0003 -0.0004 -0.0040 0.0007 0.0007 -0.1174 0.0669 -0.0922
8 0.0001 -0.0013 0.0014 0.0010 0.0000 0.0720 -0.1170 0.1196
9 0.0001 0.0014 -0.0011 -0.0016 0.0003 -0.0990 0.1195 -0.1945
10 0.0001 -0.0005 0.0013 0.0004 -0.0001 0.0011 -0.0012 0.0016
11 -0.0003 0.0004 0.0006 0.0006 -0.0002 -0.0027 0.0046 0.0047
12 0.0004 0.0005 0.0002 0.0002 -0.0000 0.0038 0.0047 0.0015
13 -0.0073 0.0073 0.0039 -0.0047 0.0090 -0.0003 -0.0004 0.0006
14 0.0068 -0.0090 0.0122 -0.0137 0.0221 -0.0000 0.0004 0.0003
15 0.0152 -0.0179 0.0026 -0.0025 0.0024 0.0000 0.0003 0.0002
16 -0.0335 -0.0824 0.0033 -0.0034 -0.0095 -0.0002 0.0010 0.0002
17 0.0835 0.0941 0.0100 -0.0113 -0.0274 0.0002 0.0003 0.0006
18 0.0941 0.2722 -0.0003 -0.0002 -0.0025 0.0004 -0.0010 0.0007
19 0.0100 -0.0003 0.0811 0.0887 0.0065 -0.0002 -0.0004 -0.0009
20 -0.0113 -0.0002 0.0887 0.3095 0.0210 -0.0005 0.0006 -0.0010
21 -0.0274 -0.0025 0.0065 0.0210 0.0462 -0.0000 0.0005 0.0005
22 0.0002 0.0004 -0.0002 -0.0005 -0.0000 0.1165 -0.0745 0.1024
23 0.0003 -0.0010 -0.0004 0.0006 0.0005 -0.0745 0.1173 -0.1313
24 0.0006 0.0007 -0.0009 -0.0010 0.0005 0.1024 -0.1313 0.2024
25 -0.0002 0.0003 -0.0004 -0.0002 0.0003 -0.0068 -0.0013 0.0018
26 -0.0005 0.0002 0.0012 -0.0001 -0.0006 0.0142 0.0022 -0.0005
27 -0.0004 0.0001 0.0019 0.0000 -0.0004 -0.0195 -0.0005 0.0026
25 26 27
1 0.0004 -0.0002 0.0003
2 -0.0011 0.0068 0.0074
3 0.0015 0.0075 0.0019
4 -0.0141 -0.0166 0.0228
5 0.0021 0.0028 0.0004
6 -0.0029 0.0004 0.0025
7 -0.3504 0.0077 -0.0106
8 0.0042 -0.0402 0.0100
9 -0.0057 0.0100 -0.0467
10 0.0016 -0.0003 0.0004
11 0.0002 -0.0031 -0.0030
12 -0.0003 -0.0030 -0.0012
13 0.0005 -0.0000 0.0000
14 0.0001 -0.0001 -0.0003
15 -0.0001 -0.0003 0.0000
16 -0.0004 -0.0022 -0.0006
17 -0.0002 -0.0005 -0.0004
18 0.0003 0.0002 0.0001
19 -0.0004 0.0012 0.0019
20 -0.0002 -0.0001 0.0000
21 0.0003 -0.0006 -0.0004
22 -0.0068 0.0142 -0.0195
23 -0.0013 0.0022 -0.0005
24 0.0018 -0.0005 0.0026
25 0.3697 -0.0037 0.0051
26 -0.0037 0.0322 -0.0137
27 0.0051 -0.0137 0.0411
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.1215 [ -0.5835]
d_dipole_x/ = 0.0084 [ 0.0404]
d_dipole_x/ = -0.0115 [ -0.0551]
d_dipole_x/ = 0.5389 [ 2.5882]
d_dipole_x/ = -0.1302 [ -0.6255]
d_dipole_x/ = 0.1807 [ 0.8678]
d_dipole_x/ = -0.1470 [ -0.7061]
d_dipole_x/ = -0.0574 [ -0.2757]
d_dipole_x/ = 0.0784 [ 0.3768]
d_dipole_x/ = -0.2939 [ -1.4117]
d_dipole_x/ = 0.1040 [ 0.4997]
d_dipole_x/ = -0.1442 [ -0.6928]
d_dipole_x/ = 0.0060 [ 0.0290]
d_dipole_x/ = 0.0382 [ 0.1833]
d_dipole_x/ = -0.0530 [ -0.2547]
d_dipole_x/ = 0.0300 [ 0.1439]
d_dipole_x/ = 0.0188 [ 0.0902]
d_dipole_x/ = 0.0637 [ 0.3059]
d_dipole_x/ = 0.0300 [ 0.1439]
d_dipole_x/ = -0.0711 [ -0.3416]
d_dipole_x/ = -0.0095 [ -0.0457]
d_dipole_x/ = 0.0184 [ 0.0885]
d_dipole_x/ = 0.0528 [ 0.2537]
d_dipole_x/ = -0.0706 [ -0.3389]
d_dipole_x/ = -0.0265 [ -0.1271]
d_dipole_x/ = 0.0199 [ 0.0955]
d_dipole_x/ = -0.0272 [ -0.1305]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0055 [ -0.0266]
d_dipole_y/ = 0.0233 [ 0.1120]
d_dipole_y/ = 0.1055 [ 0.5066]
d_dipole_y/ = -0.1297 [ -0.6228]
d_dipole_y/ = 0.2746 [ 1.3188]
d_dipole_y/ = -0.5687 [ -2.7314]
d_dipole_y/ = -0.0437 [ -0.2101]
d_dipole_y/ = -0.3207 [ -1.5404]
d_dipole_y/ = 0.0559 [ 0.2686]
d_dipole_y/ = 0.1853 [ 0.8901]
d_dipole_y/ = -0.2877 [ -1.3817]
d_dipole_y/ = 0.2904 [ 1.3946]
d_dipole_y/ = 0.0326 [ 0.1565]
d_dipole_y/ = 0.0270 [ 0.1299]
d_dipole_y/ = 0.0885 [ 0.4251]
d_dipole_y/ = -0.0111 [ -0.0535]
d_dipole_y/ = 0.0679 [ 0.3261]
d_dipole_y/ = -0.0422 [ -0.2026]
d_dipole_y/ = -0.0175 [ -0.0841]
d_dipole_y/ = -0.0651 [ -0.3127]
d_dipole_y/ = -0.0121 [ -0.0579]
d_dipole_y/ = 0.0350 [ 0.1680]
d_dipole_y/ = 0.0978 [ 0.4697]
d_dipole_y/ = 0.0866 [ 0.4160]
d_dipole_y/ = 0.0039 [ 0.0188]
d_dipole_y/ = 0.1220 [ 0.5860]
d_dipole_y/ = 0.0411 [ 0.1975]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0076 [ 0.0366]
d_dipole_z/ = 0.1060 [ 0.5089]
d_dipole_z/ = -0.0430 [ -0.2066]
d_dipole_z/ = 0.1783 [ 0.8565]
d_dipole_z/ = -0.5706 [ -2.7405]
d_dipole_z/ = 0.6414 [ 3.0806]
d_dipole_z/ = 0.0602 [ 0.2890]
d_dipole_z/ = 0.0569 [ 0.2734]
d_dipole_z/ = -0.3562 [ -1.7108]
d_dipole_z/ = -0.2549 [ -1.2241]
d_dipole_z/ = 0.2917 [ 1.4013]
d_dipole_z/ = -0.4738 [ -2.2759]
d_dipole_z/ = -0.0448 [ -0.2153]
d_dipole_z/ = 0.0887 [ 0.4259]
d_dipole_z/ = -0.0302 [ -0.1450]
d_dipole_z/ = 0.0220 [ 0.1057]
d_dipole_z/ = -0.0513 [ -0.2466]
d_dipole_z/ = -0.0473 [ -0.2274]
d_dipole_z/ = 0.0174 [ 0.0835]
d_dipole_z/ = 0.0037 [ 0.0180]
d_dipole_z/ = 0.0939 [ 0.4510]
d_dipole_z/ = -0.0481 [ -0.2311]
d_dipole_z/ = 0.0853 [ 0.4098]
d_dipole_z/ = 0.0406 [ 0.1948]
d_dipole_z/ = -0.0054 [ -0.0259]
d_dipole_z/ = 0.0412 [ 0.1979]
d_dipole_z/ = 0.0964 [ 0.4630]
triangle hessian written to /anfhome/eric.bylaska/Work/SNWC/arrows-189824/dft-pbe0-189824.hess
derivative dipole written to /anfhome/eric.bylaska/Work/SNWC/arrows-189824/dft-pbe0-189824.fd_ddipole
Deleting state for dft with suffix hess
/anfhome/eric.bylaska/Work/SNWC/arrows-189824/dft-pbe0-189824.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 -3.0686630D+00 3.9765514D-01 -5.4688669D-01 1.2000000D+01
C 2 -2.6523692D-01 4.9479264D-01 -6.8047881D-01 1.2000000D+01
C 3 1.1089470D+00 1.7227783D+00 -2.3693072D+00 1.2000000D+01
Cl 4 1.2398304D+00 -1.2392494D+00 1.7043178D+00 3.4968850D+01
H 5 -3.8923731D+00 1.5076607D+00 -2.0734540D+00 1.0078250D+00
H 6 -3.7386229D+00 1.1405640D+00 1.2574516D+00 1.0078250D+00
H 7 -3.7386223D+00 -1.5478304D+00 -6.9734638D-01 1.0078250D+00
H 8 1.7160421D-01 2.7920297D+00 -3.8398302D+00 1.0078250D+00
H 9 3.1497822D+00 1.6973554D+00 -2.3343451D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.17705D+01
2 -4.03164D-01 4.67989D+01
3 5.56939D-01 -1.88990D+00 4.80129D+01
4 -1.95639D+01 -5.50637D-01 7.56759D-01 4.97858D+01
5 -7.51201D-01 -6.13735D+00 7.12995D-02 1.01494D+01 2.61228D+01
6 1.03991D+00 7.06218D-02 -6.18390D+00 -1.39629D+01 -1.95702D+01 3.88162D+01
7 -1.63232D+00 -1.45987D+00 2.00817D+00 -2.08694D+01 -1.07476D+01 1.47811D+01 6.14717D+01
8 -2.93021D-01 5.66520D-01 2.44354D-01 -1.08758D+01 -1.46184D+01 1.41221D+01 4.72929D+00 2.82055D+01
9 4.04655D-01 2.44064D-01 4.07608D-01 1.49627D+01 1.41283D+01 -2.37817D+01 -6.50492D+00 -2.73569D+01 4.59408D+01
10 -7.89707D-01 1.00044D+00 -1.37590D+00 -3.24624D+00 1.21588D+00 -1.67217D+00 3.48340D-01 2.69634D-03 -3.72536D-03 2.18331D+00
11 2.66920D-01 -1.92204D-01 4.52202D-01 1.35231D+00 -2.99305D+00 2.23368D+00 6.20460D-01 -6.49931D-01 1.35313D+00 -1.27185D+00
12 -3.68739D-01 4.51826D-01 -4.86081D-01 -1.85244D+00 2.23805D+00 -4.44839D+00 -8.52240D-01 1.35173D+00 -1.52496D+00 1.74900D+00
13 -2.56940D+01 1.60529D+01 -2.20769D+01 -3.50333D+00 5.14704D+00 -7.07823D+00 3.74427D-01 -1.56982D-02 2.14574D-02 -1.04836D+00
14 1.65679D+01 -3.62329D+01 3.15821D+01 3.14632D-01 -3.69034D-01 -3.95538D-01 -1.11345D-01 -1.47916D-02 -1.07607D-01 -5.85469D-02
15 -2.27999D+01 3.15920D+01 -5.67194D+01 -3.99031D-01 -3.97715D-01 -1.08305D-01 1.56540D-01 -1.06931D-01 5.39791D-02 7.64837D-02
16 -2.03095D+01 9.43261D+00 2.07245D+01 -4.38525D+00 3.08482D+00 9.63504D+00 -1.14007D+00 1.74491D-01 -4.89929D-01 2.22550D-01
17 9.30367D+00 -2.27045D+01 -2.45392D+01 -1.40544D-01 1.92685D-01 7.69233D-01 -9.59295D-02 4.04994D-02 1.46515D-02 1.67918D-02
18 2.09399D+01 -2.47491D+01 -7.26555D+01 7.29091D-01 6.46729D-01 -2.80168D-01 -1.13898D-01 -3.68873D-01 3.89804D-01 -8.07650D-02
19 -2.03094D+01 -2.26233D+01 -2.58391D+00 -4.38561D+00 -1.01167D+01 3.58633D-02 -1.13947D+00 4.12616D-01 -3.17140D-01 2.22420D-01
20 -2.28510D+01 -8.24044D+01 -5.41559D+00 -5.55382D-01 2.19230D-01 6.02314D-01 1.91496D-01 2.76471D-01 -4.69225D-01 7.26083D-02
21 -2.56116D+00 -5.33140D+00 -1.29796D+01 5.59034D-01 8.85964D-01 -4.14397D-01 2.02725D-01 9.00599D-03 9.32812D-02 -2.44126D-02
22 -1.31813D-01 -9.48988D-02 1.30784D-01 2.33495D+00 -2.33349D+00 3.20942D+00 -3.37693D+01 2.07048D+01 -2.84750D+01 1.81193D-01
23 5.12678D-01 -1.31498D+00 -1.01732D+00 2.13066D+00 -1.11569D+00 3.34302D+00 1.92499D+01 -3.36421D+01 3.43663D+01 -2.00779D-01
24 -6.95546D-01 -1.02211D+00 -6.48835D-01 -2.95461D+00 3.30775D+00 -3.23739D+00 -2.65121D+01 3.43805D+01 -5.59374D+01 2.71952D-01
25 1.08117D-01 -3.16377D-01 4.34279D-01 -4.04881D+00 5.96799D-01 -8.21216D-01 -1.00744D+02 1.20020D+00 -1.64980D+00 2.62680D-01
26 -6.36094D-02 1.94609D+00 2.14567D+00 -4.78226D+00 8.15429D-01 1.23775D-01 2.21400D+00 -1.15521D+01 2.87394D+00 -5.16000D-02
27 8.91573D-02 2.14091D+00 5.54836D-01 6.56378D+00 1.27266D-01 7.29523D-01 -3.04883D+00 2.88412D+00 -1.34271D+01 7.41314D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 2.14593D+00
12 -2.42987D+00 3.72222D+00
13 2.83441D-01 -3.89772D-01 9.71610D+01
14 2.89832D-01 2.28403D-02 -6.27813D+01 1.31649D+02
15 2.45961D-02 2.72623D-01 8.63427D+01 -1.20720D+02 2.09898D+02
16 -7.00376D-02 -9.15302D-02 3.91267D+00 -6.17608D+00 -1.07703D+01 8.05082D+01
17 -4.96136D-02 7.39750D-02 -7.20872D+00 6.70931D+00 1.51260D+01 -3.32812D+01 8.28614D+01
18 6.16903D-02 8.36998D-02 7.23141D+00 -8.97362D+00 -1.77664D+01 -8.17589D+01 9.34001D+01 2.70082D+02
19 1.08583D-01 3.83088D-02 3.91557D+00 1.21504D+01 2.55432D+00 3.25908D+00 9.87330D+00 -2.78166D-01 8.05066D+01
20 9.38898D-02 3.34765D-02 -4.70888D+00 -1.35695D+01 -2.46678D+00 -3.35105D+00 -1.11910D+01 -2.13826D-01 8.80252D+01 3.07072D+02
21 -2.82807D-02 -4.65692D-03 8.97517D+00 2.18792D+01 2.37446D+00 -9.43444D+00 -2.72149D+01 -2.48713D+00 6.45413D+00 2.07972D+01
22 -4.62059D-01 6.35488D-01 -3.40924D-01 -1.02789D-03 1.14773D-03 -1.87321D-01 1.74516D-01 4.39264D-01 -1.88040D-01 -4.71750D-01
23 7.73141D-01 7.90035D-01 -4.23815D-01 3.55681D-01 2.92217D-01 9.75349D-01 3.29166D-01 -1.00515D+00 -4.11966D-01 6.10100D-01
24 7.99097D-01 2.47427D-01 5.88237D-01 2.82591D-01 1.81672D-01 1.53753D-01 6.05412D-01 6.95357D-01 -8.62995D-01 -1.02541D+00
25 3.73386D-02 -5.13339D-02 4.49051D-01 6.21501D-02 -8.55164D-02 -4.31904D-01 -1.96917D-01 3.09509D-01 -4.28695D-01 -2.30778D-01
26 -5.26674D-01 -5.04895D-01 -2.74991D-03 -1.27984D-01 -2.69377D-01 -2.18082D+00 -5.43922D-01 1.56895D-01 1.23993D+00 -6.10022D-02
27 -5.06211D-01 -1.96573D-01 1.10609D-02 -2.71488D-01 4.89901D-02 -5.86970D-01 -3.93515D-01 6.09806D-02 1.89020D+00 7.15929D-03
21 22 23 24 25 26 27
----- ----- ----- ----- -----
21 4.58588D+01
22 -3.14652D-02 1.15549D+02
23 5.39500D-01 -7.38951D+01 1.16360D+02
24 4.81570D-01 1.01635D+02 -1.30329D+02 2.00859D+02
25 2.82654D-01 -6.77733D+00 -1.27838D+00 1.75786D+00 3.66871D+02
26 -5.50166D-01 1.40647D+01 2.20670D+00 -4.70924D-01 -3.71029D+00 3.19614D+01
27 -4.10674D-01 -1.93283D+01 -5.01082D-01 2.54072D+00 5.10340D+00 -1.36391D+01 4.08179D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -44.90 10.64 32.35 36.02 54.32 70.51
1 -0.11420 -0.00283 0.00488 -0.00203 -0.04394 0.01421
2 -0.00123 -0.00046 -0.09288 -0.12216 -0.02005 0.14962
3 0.02517 -0.00347 -0.08383 -0.14873 -0.01346 -0.09418
4 -0.11395 -0.00283 0.00516 0.00008 -0.04611 0.01658
5 -0.01504 -0.06801 -0.06777 -0.01406 0.04189 0.06356
6 0.02145 -0.05084 -0.06096 -0.02594 -0.05891 -0.05963
7 -0.11562 -0.00194 0.00780 0.02803 -0.10089 0.08109
8 -0.02777 -0.09394 -0.13248 0.09017 0.08397 0.00693
9 0.01019 -0.06895 -0.10593 0.07264 -0.07456 -0.04825
10 -0.10779 -0.00410 0.00162 -0.03984 0.03796 -0.07517
11 -0.00385 -0.11455 0.06429 -0.03607 0.06183 0.03213
12 0.02410 -0.08396 0.03715 -0.01647 -0.09880 -0.02730
13 -0.10843 -0.00183 0.00774 0.02216 -0.09193 0.06498
14 -0.01598 0.02505 -0.17600 -0.11177 -0.03258 0.18191
15 0.01071 0.01456 -0.14575 -0.15409 0.00245 -0.09669
16 -0.11158 0.04596 -0.02240 -0.10839 -0.03175 0.01865
17 0.02699 0.00923 -0.01358 -0.19647 -0.03906 0.15863
18 0.01470 0.01051 -0.12651 -0.15754 -0.00039 -0.09681
19 -0.12579 -0.05271 0.02868 0.07801 -0.00454 -0.04188
20 0.00077 0.01636 -0.10775 -0.14317 -0.03447 0.17023
21 0.04995 0.00086 0.00257 -0.23121 -0.00935 -0.11147
22 -0.11737 -0.00115 0.01008 0.05238 -0.14972 0.13796
23 -0.03404 -0.06532 -0.21009 0.10247 0.07198 0.02835
24 0.00727 -0.04862 -0.16385 0.06587 -0.05199 -0.06946
25 -0.11554 -0.00196 0.00775 0.02745 -0.09982 0.07978
26 -0.03241 -0.14265 -0.10842 0.16278 0.12905 -0.05980
27 0.00409 -0.10328 -0.08529 0.15925 -0.10882 -0.01815
7 8 9 10 11 12
Frequency 218.65 343.94 402.57 457.68 647.20 718.68
1 -0.00417 -0.08052 0.07013 -0.00051 -0.10636 -0.00063
2 -0.01020 0.08063 0.03935 -0.01870 0.00813 -0.00090
3 0.00258 -0.10923 -0.05331 -0.01437 -0.00922 -0.00076
4 -0.00306 -0.06178 0.06706 0.00008 -0.05568 -0.00055
5 0.00452 -0.03851 -0.00463 0.18541 0.08009 0.03636
6 0.00468 0.05308 0.00550 0.13454 -0.11213 0.02508
7 -0.00614 -0.04213 -0.10882 -0.00018 0.04314 0.00045
8 -0.03285 -0.04875 0.06618 -0.04962 0.05805 -0.00155
9 -0.02531 0.06713 -0.09023 -0.03669 -0.07988 -0.00198
10 -0.00043 0.08009 -0.00261 0.00031 0.04154 0.00030
11 0.01257 -0.00435 -0.04355 -0.02088 -0.04910 -0.01290
12 0.01141 0.00615 0.05995 -0.01455 0.06786 -0.00861
13 -0.00947 0.13403 0.15465 0.00020 -0.26372 -0.00238
14 0.42999 0.14250 0.05986 -0.16302 -0.03614 0.07928
15 0.32482 -0.18011 -0.08344 -0.11980 0.04089 0.05853
16 0.00698 -0.19993 0.02322 -0.26631 -0.02032 0.08685
17 -0.53904 0.12972 0.06260 -0.08287 -0.02648 0.03349
18 0.22096 -0.17480 -0.07999 -0.08835 0.03724 0.02044
19 -0.00889 -0.20375 0.02048 0.26441 -0.02009 -0.08614
20 0.03255 0.12985 0.05817 -0.10892 -0.02649 0.02943
21 -0.56506 -0.18967 -0.07947 -0.05323 0.04713 0.02656
22 -0.00966 -0.01473 -0.35472 -0.00073 0.18967 0.00242
23 -0.03217 -0.04068 -0.00780 -0.10381 0.11095 -0.60173
24 -0.02259 0.05638 0.01054 -0.07573 -0.14162 -0.43971
25 -0.00612 -0.04297 -0.10387 -0.00018 0.04126 0.00044
26 -0.06554 -0.06488 0.23203 -0.20610 -0.03384 0.49616
27 -0.05323 0.08846 -0.31675 -0.15110 0.04090 0.36216
13 14 15 16 17 18
Frequency 912.71 946.37 1020.81 1069.83 1204.21 1402.30
1 -0.00079 -0.13310 -0.04825 -0.00037 -0.05703 0.09813
2 0.00707 0.00149 -0.07352 -0.10668 0.03645 -0.00558
3 0.00522 -0.00037 0.10234 -0.07687 -0.05045 0.00812
4 0.00061 0.08142 0.05324 -0.00007 0.15284 0.02478
5 0.03189 -0.02121 -0.01147 0.08298 -0.07104 0.03207
6 0.02360 0.02786 0.01546 0.05994 0.09803 -0.04422
7 0.00057 0.11723 0.02429 0.00083 -0.06448 0.00483
8 -0.11600 -0.01069 0.04954 -0.01237 0.03567 0.00223
9 -0.08411 0.01624 -0.06797 -0.00911 -0.04912 -0.00303
10 -0.00005 -0.00329 -0.00919 0.00002 -0.00610 0.00025
11 -0.00068 0.00737 0.00176 -0.00097 0.00460 -0.00112
12 -0.00068 -0.01012 -0.00242 -0.00060 -0.00633 0.00155
13 -0.00075 -0.22774 0.47914 -0.00112 -0.34798 -0.37497
14 -0.01186 -0.02570 0.06659 0.22439 -0.04157 -0.11961
15 -0.00862 0.03169 -0.09211 0.16444 0.05715 0.16535
16 -0.03751 -0.11975 -0.35953 0.48986 -0.01176 -0.40787
17 -0.01185 -0.02349 0.15407 0.17848 -0.11459 -0.02490
18 -0.00097 0.01592 -0.11178 0.00091 0.03675 -0.16525
19 0.03541 -0.11780 -0.35952 -0.49205 -0.01461 -0.40687
20 -0.00469 -0.00758 0.05903 0.05651 0.00089 0.16402
21 -0.01098 0.02922 -0.17905 0.16870 0.12105 -0.02688
22 -0.00229 -0.31592 0.19422 -0.00090 0.27947 -0.32648
23 0.44782 -0.14060 0.10245 0.10460 0.13621 -0.10483
24 0.32750 0.18545 -0.14230 0.07693 -0.18657 0.14381
25 0.00063 0.12840 0.02928 0.00091 -0.06184 -0.01075
26 0.52424 0.29757 -0.01536 -0.10943 -0.15258 -0.20778
27 0.37721 -0.41395 0.02120 -0.08325 0.20919 0.28595
19 20 21 22 23 24
Frequency 1429.17 1467.49 1483.96 1724.38 3059.25 3123.55
1 0.09461 0.00094 0.01435 0.03066 0.04772 -0.00009
2 0.01228 0.04008 -0.02674 0.00672 0.00668 -0.07004
3 -0.01752 0.02892 0.03757 -0.00924 -0.00889 -0.05245
4 -0.07690 -0.00082 0.00379 -0.13076 0.00017 0.00008
5 -0.02494 0.01616 -0.00757 -0.09348 0.00047 -0.00062
6 0.03389 0.01197 0.01047 0.12859 -0.00063 -0.00056
7 -0.00152 -0.00016 -0.02045 0.10103 0.00099 0.00001
8 -0.01356 -0.00076 -0.01410 0.08654 -0.00209 -0.00017
9 0.01865 -0.00008 0.01938 -0.11906 0.00288 -0.00004
10 0.00105 0.00000 0.00002 0.00080 -0.00004 0.00000
11 0.00017 -0.00052 0.00026 0.00138 0.00001 0.00004
12 -0.00023 -0.00043 -0.00036 -0.00191 -0.00001 0.00004
13 -0.16996 0.00044 -0.36752 -0.07044 -0.19056 0.00419
14 -0.05155 -0.55961 -0.11795 -0.02171 0.26854 -0.01890
15 0.08175 -0.40702 0.15611 0.02892 -0.36941 -0.00175
16 -0.25736 0.33551 0.12506 0.06318 -0.18497 -0.22191
17 -0.19550 -0.24898 0.55885 0.04655 0.22211 0.23334
18 -0.05234 0.25551 -0.17650 -0.00866 0.52343 0.59515
19 -0.24982 -0.34172 0.12275 0.06318 -0.18677 0.21707
20 0.10648 0.16946 -0.00259 -0.00571 -0.56810 0.62793
21 0.17357 -0.30663 -0.58943 -0.04831 -0.05020 0.03705
22 0.43606 0.00286 0.16397 -0.20144 -0.01373 -0.00045
23 0.12607 -0.00680 0.04147 0.01111 0.01576 0.00070
24 -0.17294 -0.00647 -0.05699 -0.01482 -0.02198 -0.00049
25 0.01861 -0.00007 -0.01439 0.12070 -0.00104 0.00051
26 0.32037 0.00052 0.09009 -0.08499 0.00067 -0.00057
27 -0.44056 -0.00432 -0.12388 0.11701 -0.00097 -0.00037
25 26 27
Frequency 3147.25 3175.36 3271.35
1 0.00956 0.00015 0.00065
2 -0.05233 -0.00445 0.00134
3 0.06990 0.00610 -0.00182
4 -0.00072 0.00483 -0.00043
5 -0.00162 0.00362 0.00158
6 0.00220 -0.00498 -0.00218
7 0.00013 -0.02222 -0.08491
8 0.00413 -0.03718 0.02359
9 -0.00569 0.05114 -0.03245
10 -0.00008 -0.00009 0.00014
11 0.00009 0.00013 -0.00018
12 -0.00012 -0.00018 0.00024
13 -0.32683 -0.02227 0.00543
14 0.44225 0.02974 -0.00453
15 -0.60849 -0.04089 0.00623
16 0.10524 0.01291 -0.00613
17 -0.13072 -0.01745 0.00677
18 -0.27526 -0.03752 0.01755
19 0.11180 0.01304 -0.00625
20 0.31955 0.04118 -0.01903
21 0.04148 0.00505 -0.00114
22 0.03651 -0.36275 0.24309
23 -0.03985 0.40703 -0.28580
24 0.05493 -0.55983 0.39311
25 -0.02855 0.56512 0.76862
26 0.00142 -0.01293 -0.00607
27 -0.00196 0.01769 0.00842
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -44.895 || -0.024 -0.027 0.031
2 10.642 || 0.001 -0.065 -0.049
3 32.352 || -0.002 0.116 0.082
4 36.024 || 0.031 -0.010 -0.038
5 54.320 || -0.049 -0.058 0.080
6 70.509 || 0.036 0.005 0.015
7 218.654 || -0.027 0.042 0.068
8 343.936 || -0.187 0.006 -0.010
9 402.575 || -0.158 0.020 -0.027
10 457.676 || 0.005 -0.340 -0.259
11 647.196 || -0.371 0.503 -0.684
12 718.677 || -0.009 -0.082 -0.058
13 912.705 || 0.006 0.857 0.621
14 946.367 || -0.158 0.149 -0.192
15 1020.812 || 0.134 0.017 -0.026
16 1069.827 || -0.012 0.057 0.045
17 1204.206 || 0.643 -0.654 0.902
18 1402.296 || -0.519 0.065 -0.087
19 1429.175 || 0.168 -0.040 0.045
20 1467.493 || -0.011 0.399 0.305
21 1483.957 || 0.097 0.286 -0.411
22 1724.378 || -0.363 -0.636 0.873
23 3059.252 || -0.445 -0.018 0.029
24 3123.548 || -0.016 -0.286 -0.204
25 3147.254 || 0.016 -0.333 0.454
26 3175.360 || 0.228 -0.033 0.046
27 3271.348 || -0.239 0.072 -0.099
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -44.895 || 0.000100 0.002 0.097 0.090
2 10.642 || 0.000285 0.007 0.278 0.256
3 32.352 || 0.000878 0.020 0.856 0.788
4 36.024 || 0.000111 0.003 0.108 0.099
5 54.320 || 0.000530 0.012 0.517 0.476
6 70.509 || 0.000066 0.002 0.065 0.060
7 218.654 || 0.000309 0.007 0.301 0.277
8 343.936 || 0.001524 0.035 1.486 1.369
9 402.575 || 0.001124 0.026 1.095 1.009
10 457.676 || 0.007919 0.183 7.720 7.110
11 647.196 || 0.037188 0.858 36.252 33.387
12 718.677 || 0.000445 0.010 0.434 0.400
13 912.705 || 0.048521 1.119 47.301 43.562
14 946.367 || 0.003629 0.084 3.538 3.258
15 1020.812 || 0.000823 0.019 0.802 0.739
16 1069.827 || 0.000232 0.005 0.227 0.209
17 1204.206 || 0.071688 1.654 69.885 64.361
18 1402.296 || 0.012191 0.281 11.884 10.945
19 1429.175 || 0.001389 0.032 1.354 1.247
20 1467.493 || 0.010942 0.252 10.667 9.824
21 1483.957 || 0.011285 0.260 11.001 10.132
22 1724.378 || 0.056309 1.299 54.893 50.554
23 3059.252 || 0.008630 0.199 8.413 7.748
24 3123.548 || 0.005349 0.123 5.215 4.803
25 3147.254 || 0.013757 0.317 13.411 12.351
26 3175.360 || 0.002393 0.055 2.333 2.148
27 3271.348 || 0.003122 0.072 3.043 2.803
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:5.1107D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.17493D+01
2 -3.86435D-01 4.67726D+01
3 5.49970D-01 -1.88611D+00 4.79811D+01
4 -1.95411D+01 -5.86499D-01 7.84085D-01 4.98450D+01
5 -7.25275D-01 -6.16373D+00 8.49008D-02 1.01700D+01 2.60832D+01
6 1.01200D+00 9.86804D-02 -6.21645D+00 -1.40034D+01 -1.95167D+01 3.87537D+01
7 -1.61173D+00 -1.46205D+00 1.99772D+00 -2.08610D+01 -1.06810D+01 1.46840D+01 6.14171D+01
8 -3.24096D-01 5.52223D-01 2.50604D-01 -1.08806D+01 -1.46345D+01 1.41465D+01 4.75617D+00 2.82161D+01
9 4.40953D-01 2.55686D-01 3.96196D-01 1.49726D+01 1.41576D+01 -2.38153D+01 -6.53701D+00 -2.73714D+01 4.59618D+01
10 -8.16519D-01 1.00364D+00 -1.38034D+00 -3.21105D+00 1.23303D+00 -1.69689D+00 3.69994D-01 8.47639D-03 -1.19784D-02 2.18558D+00
11 2.52543D-01 -1.93591D-01 4.40166D-01 1.34085D+00 -3.00913D+00 2.25696D+00 6.40760D-01 -6.49156D-01 1.35362D+00 -1.27882D+00
12 -3.38463D-01 4.40047D-01 -4.88045D-01 -1.85073D+00 2.24878D+00 -4.46837D+00 -8.88805D-01 1.35193D+00 -1.51998D+00 1.75750D+00
13 -2.56487D+01 1.60696D+01 -2.20882D+01 -3.46111D+00 5.28212D+00 -7.25497D+00 3.29313D-01 -8.29024D-02 1.06221D-01 -1.07699D+00
14 1.66136D+01 -3.62867D+01 3.16202D+01 1.64083D-01 -4.02119D-01 -3.18668D-01 -1.62014D-01 -3.89274D-02 -7.34236D-02 -5.40472D-02
15 -2.28355D+01 3.16573D+01 -5.67927D+01 -2.44187D-01 -3.27387D-01 -1.81423D-01 2.01886D-01 -9.19588D-02 2.74495D-02 6.56684D-02
16 -2.03722D+01 9.48374D+00 2.07063D+01 -4.23982D+00 3.20157D+00 9.49559D+00 -1.05563D+00 1.54003D-01 -4.68912D-01 2.11735D-01
17 9.37725D+00 -2.27762D+01 -2.45626D+01 -3.24380D-01 1.31256D-01 8.69753D-01 -1.60780D-01 1.92437D-02 5.31749D-02 1.29526D-02
18 2.09045D+01 -2.47327D+01 -7.27002D+01 8.62526D-01 7.34947D-01 -3.76398D-01 -1.53275D-01 -3.02382D-01 3.14592D-01 -4.78141D-02
19 -2.03867D+01 -2.26131D+01 -2.60095D+00 -4.21614D+00 -1.00151D+01 -1.11813D-01 -1.04600D+00 3.97153D-01 -2.97727D-01 2.19550D-01
20 -2.27723D+01 -8.24496D+01 -5.41569D+00 -6.89531D-01 1.50707D-01 7.23919D-01 2.10931D-01 2.09828D-01 -3.78494D-01 5.24741D-02
21 -2.58067D+00 -5.32540D+00 -1.30468D+01 6.53998D-01 9.15974D-01 -4.51622D-01 1.65748D-01 2.90141D-02 7.64748D-02 -2.47262D-02
22 -9.65211D-03 -1.23840D-01 1.69159D-01 2.27882D+00 -2.19379D+00 3.02339D+00 -3.39535D+01 2.06004D+01 -2.83372D+01 1.51307D-01
23 4.58281D-01 -1.31768D+00 -1.01951D+00 2.14856D+00 -1.14264D+00 3.40720D+00 1.94068D+01 -3.36332D+01 3.43335D+01 -1.88190D-01
24 -6.60343D-01 -1.03174D+00 -6.32414D-01 -2.93800D+00 3.39912D+00 -3.35260D+00 -2.66858D+01 3.43475D+01 -5.59092D+01 2.56661D-01
25 1.55998D-01 -3.26077D-01 4.47822D-01 -4.03120D+00 7.27964D-01 -9.97552D-01 -1.00836D+02 1.13269D+00 -1.56143D+00 2.41286D-01
26 -2.09922D-01 1.93904D+00 2.13543D+00 -4.72128D+00 7.51489D-01 2.13481D-01 2.42004D+00 -1.15036D+01 2.80559D+00 -3.75106D-02
27 2.54404D-01 2.12598D+00 5.65636D-01 6.51728D+00 2.30427D-01 5.86311D-01 -3.29892D+00 2.82395D+00 -1.33424D+01 5.74320D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 2.14468D+00
12 -2.42868D+00 3.71187D+00
13 2.76733D-01 -3.69451D-01 9.73468D+01
14 3.20921D-01 -1.38306D-02 -6.28126D+01 1.31518D+02
15 -3.64744D-04 3.22256D-01 8.64021D+01 -1.20473D+02 2.09639D+02
16 -1.02385D-01 -4.45191D-02 3.97437D+00 -6.03614D+00 -1.07705D+01 8.05723D+01
17 -5.28206D-03 2.19913D-02 -7.18664D+00 6.55510D+00 1.52869D+01 -3.31788D+01 8.27669D+01
18 7.08434D-02 9.71313D-02 7.07489D+00 -8.95652D+00 -1.78490D+01 -8.17195D+01 9.33494D+01 2.70153D+02
19 6.97800D-02 9.29259D-02 3.94969D+00 1.21370D+01 2.51439D+00 3.22311D+00 9.88055D+00 -1.94059D-01 8.05468D+01
20 1.06037D-01 2.78439D-02 -4.49592D+00 -1.36218D+01 -2.35528D+00 -3.21653D+00 -1.12230D+01 -3.06591D-01 8.80184D+01 3.07111D+02
21 -4.87901D-02 1.79542D-02 8.91093D+00 2.19584D+01 2.32554D+00 -9.44759D+00 -2.72036D+01 -2.38114D+00 6.42483D+00 2.07757D+01
22 -4.53405D-01 6.29878D-01 -1.68389D-01 -2.30432D-01 3.16168D-01 -7.60443D-02 1.61979D-02 3.05726D-01 -1.20945D-01 -2.83674D-01
23 7.85742D-01 8.10589D-01 -3.85040D-01 3.90752D-01 1.46250D-01 1.01116D+00 4.26199D-01 -1.03218D+00 -3.86701D-01 5.54046D-01
24 8.02511D-01 2.66428D-01 5.05384D-01 1.60843D-01 2.60571D-01 1.01388D-01 4.94627D-01 6.64768D-01 -8.85888D-01 -1.00818D+00
25 3.28571D-02 -4.02847D-02 5.52271D-01 -7.38487D-02 9.37964D-02 -3.71591D-01 -2.90881D-01 2.33704D-01 -3.87307D-01 -1.01052D-01
26 -5.49114D-01 -4.83733D-01 -1.40717D-01 1.20063D-03 -3.92844D-01 -2.28028D+00 -4.21253D-01 3.79349D-01 1.15691D+00 -1.86235D-01
27 -4.95805D-01 -2.20696D-01 1.68856D-01 -3.64388D-01 2.27199D-01 -4.98963D-01 -4.85101D-01 -8.54869D-02 1.98143D+00 2.25966D-01
21 22 23 24 25 26 27
----- ----- ----- ----- -----
21 4.59571D+01
22 3.26356D-02 1.15571D+02
23 4.72203D-01 -7.38596D+01 1.16294D+02
24 6.45683D-01 1.01578D+02 -1.30520D+02 2.00906D+02
25 3.01159D-01 -6.76576D+00 -1.23203D+00 1.68805D+00 3.66871D+02
26 -6.00115D-01 1.39411D+01 2.25135D+00 -5.44122D-01 -3.79098D+00 3.20002D+01
27 -3.38621D-01 -1.91783D+01 -5.52349D-01 2.62664D+00 5.20542D+00 -1.37791D+01 4.09349D+01
center of mass
--------------
x = 0.11241979 y = -0.08313461 z = 0.11433383
moments of inertia (a.u.)
------------------
314.262508160709 44.819045028919 -61.638752226833
44.819045028919 438.722793937675 144.181183213497
-61.638752226833 144.181183213497 345.270467237505
Rotational Constants
--------------------
A= 0.312457 cm-1 ( 0.449545 K)
B= 0.166286 cm-1 ( 0.239243 K)
C= 0.110752 cm-1 ( 0.159343 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 44.626 kcal/mol ( 0.071116 au)
Thermal correction to Energy = 47.598 kcal/mol ( 0.075853 au)
Thermal correction to Enthalpy = 48.190 kcal/mol ( 0.076796 au)
Total Entropy = 70.066 cal/mol-K
- Translational = 38.883 cal/mol-K (mol. weight = 76.0080)
- Rotational = 25.131 cal/mol-K (symmetry # = 1)
- Vibrational = 6.052 cal/mol-K
Cv (constant volume heat capacity) = 16.072 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 10.114 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 0.02705 0.05008 -0.00226 -0.10041 -0.02292 -0.02308
2 -0.11569 0.18011 0.02197 0.02770 0.01164 -0.00095
3 -0.18459 -0.04525 -0.03246 -0.03506 -0.02299 0.03165
4 0.02987 0.05506 -0.00347 -0.09849 -0.02563 -0.02531
5 -0.04802 0.04979 0.06214 0.01064 0.04938 -0.06416
6 -0.07629 -0.03551 -0.02860 -0.00705 -0.05234 -0.06109
7 0.06547 0.11801 -0.01874 -0.07415 -0.05984 -0.05350
8 -0.01955 -0.02014 0.03712 0.00096 0.12294 -0.15834
9 -0.02662 -0.03513 -0.05922 0.00572 -0.02670 -0.15251
10 -0.02041 -0.03384 0.01810 -0.13286 0.02269 0.01449
11 -0.00458 -0.01103 0.15136 0.00348 -0.01367 -0.00248
12 -0.01298 -0.02362 0.02266 0.00943 -0.12868 -0.04136
13 0.05923 0.10698 -0.01607 -0.07841 -0.05385 -0.04856
14 -0.14010 0.21256 -0.03296 0.03144 0.05366 -0.04332
15 -0.21971 -0.05235 -0.06495 -0.04421 0.02425 0.01459
16 -0.06087 0.07798 -0.01808 -0.11400 -0.01071 0.04955
17 -0.12673 0.21785 0.06118 0.03322 -0.05749 0.08315
18 -0.21269 -0.05043 -0.05448 -0.04237 0.01001 0.02400
19 0.08011 -0.03947 0.02852 -0.11067 -0.00163 -0.06812
20 -0.13239 0.21057 0.00735 0.03163 0.00881 0.00706
21 -0.20491 -0.04042 0.01956 -0.04019 -0.08117 0.12865
22 0.09647 0.17283 -0.03204 -0.05295 -0.08963 -0.07804
23 -0.04656 0.01779 -0.01804 0.00544 0.16171 -0.19618
24 -0.06602 -0.04249 -0.09085 -0.00454 0.02049 -0.16438
25 0.06473 0.11671 -0.01843 -0.07465 -0.05913 -0.05291
26 0.03009 -0.11452 0.07000 -0.01135 0.14593 -0.19921
27 0.05250 -0.02768 -0.05377 0.02619 -0.05133 -0.21628
7 8 9 10 11 12
P.Frequency 219.26 345.33 400.98 458.04 646.52 716.61
1 -0.00002 -0.08816 0.07106 -0.00027 -0.10434 -0.00029
2 -0.00166 0.07608 0.03826 -0.01932 0.00527 0.00011
3 0.00040 -0.10466 -0.05250 -0.01493 -0.00695 0.00001
4 0.00077 -0.06707 0.06592 0.00006 -0.05407 -0.00025
5 0.00713 -0.03906 -0.00617 0.18564 0.08067 0.03494
6 0.00338 0.05278 0.00668 0.13485 -0.11242 0.02489
7 0.00090 -0.04876 -0.11070 -0.00056 0.04316 0.00012
8 -0.03446 -0.04849 0.06435 -0.04882 0.05946 -0.00071
9 -0.02696 0.06619 -0.08793 -0.03618 -0.08075 -0.00082
10 -0.00059 0.08038 -0.00159 0.00033 0.04160 0.00013
11 0.01430 -0.00412 -0.04461 -0.02116 -0.04933 -0.01284
12 0.01095 0.00611 0.06153 -0.01464 0.06786 -0.00906
13 -0.00318 0.12200 0.15755 0.00062 -0.26377 -0.00117
14 0.43924 0.13570 0.06049 -0.16264 -0.03713 0.08219
15 0.32230 -0.17548 -0.08201 -0.11972 0.04513 0.06017
16 0.01182 -0.20471 0.02321 -0.26505 -0.01913 0.08720
17 -0.52913 0.12518 0.06054 -0.08316 -0.02990 0.03147
18 0.21862 -0.16873 -0.07981 -0.08872 0.03944 0.02215
19 -0.00856 -0.20690 0.01999 0.26389 -0.01947 -0.08670
20 0.04230 0.12338 0.05838 -0.10922 -0.02846 0.03084
21 -0.56651 -0.18216 -0.08079 -0.05333 0.04705 0.02372
22 0.00012 -0.02112 -0.35307 -0.00137 0.18997 0.00095
23 -0.02995 -0.04033 -0.00834 -0.10673 0.10840 -0.60332
24 -0.02319 0.05568 0.01187 -0.07777 -0.14545 -0.43953
25 0.00080 -0.04949 -0.10560 -0.00055 0.04119 0.00011
26 -0.07343 -0.06447 0.22842 -0.20323 -0.03234 0.49559
27 -0.05512 0.08838 -0.31158 -0.14957 0.04206 0.36119
13 14 15 16 17 18
P.Frequency 911.52 952.91 1019.87 1071.31 1204.07 1402.36
1 -0.00081 -0.13398 -0.04552 -0.00056 -0.05690 0.09686
2 -0.00714 -0.00151 -0.07456 0.10583 0.03676 -0.00593
3 -0.00499 0.00192 0.10175 0.07721 -0.05075 0.00874
4 0.00068 0.08310 0.05315 0.00054 0.15263 0.02649
5 -0.03270 -0.01973 -0.01137 -0.08297 -0.07108 0.03246
6 -0.02324 0.02773 0.01623 -0.05978 0.09797 -0.04474
7 0.00067 0.11576 0.02006 0.00005 -0.06497 0.00383
8 0.11623 -0.00988 0.04983 0.01249 0.03549 0.00166
9 0.08463 0.01225 -0.06887 0.00872 -0.04887 -0.00223
10 -0.00007 -0.00323 -0.00934 -0.00003 -0.00603 0.00021
11 0.00089 0.00717 0.00192 0.00092 0.00463 -0.00107
12 0.00041 -0.00994 -0.00267 0.00059 -0.00637 0.00145
13 -0.00049 -0.21684 0.48258 0.00211 -0.35292 -0.37315
14 0.01201 -0.02416 0.06878 -0.22458 -0.04292 -0.12164
15 0.00866 0.03146 -0.09169 -0.16467 0.05815 0.16304
16 0.03497 -0.12601 -0.35497 -0.49310 -0.00800 -0.40177
17 0.01133 -0.02032 0.15342 -0.17869 -0.11518 -0.01936
18 0.00118 0.01300 -0.11099 -0.00186 0.03819 -0.16443
19 -0.03723 -0.12759 -0.35766 0.49121 -0.00988 -0.40212
20 0.00476 -0.00614 0.05796 -0.05710 -0.00044 0.16258
21 0.01012 0.02582 -0.17786 -0.16958 0.12169 -0.03385
22 -0.00194 -0.31754 0.19981 0.00039 0.27595 -0.33222
23 -0.44655 -0.13244 0.10665 -0.10269 0.13516 -0.10640
24 -0.32291 0.18766 -0.14537 -0.07528 -0.18496 0.14597
25 0.00072 0.12759 0.02475 0.00010 -0.06224 -0.01250
26 -0.52203 0.30475 -0.02359 0.11010 -0.15121 -0.21365
27 -0.38302 -0.41178 0.03370 0.07938 0.20781 0.29421
19 20 21 22 23 24
P.Frequency 1429.26 1467.39 1484.71 1724.24 3059.76 3123.34
1 0.09518 -0.00003 0.01459 0.03093 0.04775 0.00014
2 0.01256 -0.04070 -0.02617 0.00681 0.00615 0.07067
3 -0.01765 -0.02841 0.03805 -0.00935 -0.00881 0.05168
4 -0.07559 0.00068 0.00324 -0.13098 0.00008 -0.00003
5 -0.02412 -0.01618 -0.00727 -0.09339 0.00042 0.00065
6 0.03296 -0.01180 0.01067 0.12848 -0.00058 0.00049
7 -0.00137 -0.00045 -0.02088 0.10065 0.00035 -0.00005
8 -0.01363 0.00032 -0.01475 0.08669 -0.00176 0.00011
9 0.01876 0.00068 0.02025 -0.11927 0.00243 0.00011
10 0.00100 -0.00001 0.00001 0.00077 -0.00002 -0.00000
11 0.00015 0.00053 0.00028 0.00141 0.00002 -0.00005
12 -0.00019 0.00042 -0.00041 -0.00194 -0.00003 -0.00004
13 -0.17135 -0.00930 -0.36543 -0.07394 -0.19271 -0.00146
14 -0.05381 0.55699 -0.12724 -0.02268 0.26987 0.01531
15 0.08153 0.41076 0.14829 0.03095 -0.37166 0.00690
16 -0.26661 -0.33450 0.12945 0.06029 -0.18550 0.21975
17 -0.20175 0.25785 0.55251 0.04924 0.22204 -0.23085
18 -0.05362 -0.25902 -0.17176 -0.01103 0.52501 -0.59013
19 -0.26204 0.34170 0.11531 0.06033 -0.18524 -0.21923
20 0.11081 -0.16872 0.00078 -0.00448 -0.56457 -0.63352
21 0.17803 0.29712 -0.59324 -0.05069 -0.04948 -0.03789
22 0.42989 0.00022 0.17107 -0.20163 -0.01225 -0.00009
23 0.12349 0.00722 0.04249 0.01062 0.01281 -0.00003
24 -0.17021 0.00541 -0.05902 -0.01452 -0.01785 -0.00025
25 0.01862 -0.00036 -0.01443 0.12099 0.00271 0.00042
26 0.31582 0.00166 0.09534 -0.08307 0.00169 0.00030
27 -0.43487 0.00176 -0.13117 0.11416 -0.00205 0.00030
25 26 27
P.Frequency 3146.25 3175.71 3271.62
1 0.00942 0.00025 0.00040
2 -0.05165 -0.00476 0.00155
3 0.07054 0.00645 -0.00215
4 -0.00093 0.00482 -0.00039
5 -0.00172 0.00357 0.00173
6 0.00235 -0.00490 -0.00238
7 -0.00026 -0.02214 -0.08506
8 0.00449 -0.03712 0.02351
9 -0.00618 0.05106 -0.03234
10 -0.00008 -0.00009 0.00013
11 0.00009 0.00013 -0.00018
12 -0.00013 -0.00018 0.00025
13 -0.32616 -0.02415 0.00850
14 0.44091 0.03292 -0.00900
15 -0.60631 -0.04526 0.01233
16 0.10843 0.01327 -0.00575
17 -0.13447 -0.01737 0.00583
18 -0.28339 -0.03790 0.01614
19 0.11007 0.01355 -0.00574
20 0.31471 0.04222 -0.01686
21 0.04140 0.00482 -0.00068
22 0.03967 -0.36202 0.24316
23 -0.04397 0.40676 -0.28601
24 0.06075 -0.55942 0.39334
25 -0.02736 0.56561 0.76820
26 0.00153 -0.01287 -0.00657
27 -0.00211 0.01762 0.00904
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.035 -0.056 -0.072
2 -0.000 || 0.036 0.062 0.017
3 0.000 || -0.017 -0.112 -0.022
4 0.000 || -0.002 -0.022 0.022
5 0.000 || -0.026 0.024 0.102
6 0.000 || 0.030 0.038 -0.022
7 219.262 || -0.029 0.041 0.066
8 345.332 || -0.193 0.009 -0.015
9 400.975 || -0.154 0.016 -0.022
10 458.044 || 0.006 -0.342 -0.260
11 646.525 || -0.369 0.501 -0.687
12 716.612 || -0.007 -0.086 -0.056
13 911.517 || 0.003 0.859 0.616
14 952.907 || -0.159 0.135 -0.195
15 1019.865 || 0.139 0.014 -0.017
16 1071.314 || 0.012 -0.056 -0.045
17 1204.065 || 0.643 -0.654 0.903
18 1402.359 || -0.513 0.066 -0.091
19 1429.256 || 0.176 -0.038 0.045
20 1467.390 || -0.012 0.405 0.297
21 1484.706 || 0.099 0.282 -0.422
22 1724.237 || -0.366 -0.634 0.870
23 3059.756 || 0.443 0.015 -0.028
24 3123.342 || 0.018 0.290 0.198
25 3146.246 || 0.011 -0.330 0.456
26 3175.713 || 0.229 -0.035 0.049
27 3271.618 || -0.242 0.074 -0.103
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000412 0.010 0.402 0.370
2 -0.000 || 0.000232 0.005 0.226 0.208
3 0.000 || 0.000578 0.013 0.564 0.519
4 0.000 || 0.000043 0.001 0.042 0.039
5 0.000 || 0.000505 0.012 0.492 0.454
6 0.000 || 0.000123 0.003 0.120 0.111
7 219.262 || 0.000298 0.007 0.290 0.267
8 345.332 || 0.001624 0.037 1.583 1.458
9 400.975 || 0.001059 0.024 1.033 0.951
10 458.044 || 0.007988 0.184 7.788 7.172
11 646.525 || 0.037237 0.859 36.301 33.431
12 716.612 || 0.000464 0.011 0.453 0.417
13 911.517 || 0.048425 1.117 47.207 43.476
14 952.907 || 0.003524 0.081 3.436 3.164
15 1019.865 || 0.000855 0.020 0.833 0.767
16 1071.314 || 0.000230 0.005 0.224 0.206
17 1204.065 || 0.071817 1.657 70.011 64.477
18 1402.359 || 0.011950 0.276 11.649 10.728
19 1429.256 || 0.001496 0.035 1.458 1.343
20 1467.390 || 0.010924 0.252 10.650 9.808
21 1484.706 || 0.011602 0.268 11.311 10.416
22 1724.237 || 0.056043 1.293 54.633 50.314
23 3059.756 || 0.008542 0.197 8.327 7.669
24 3123.342 || 0.005354 0.124 5.220 4.807
25 3146.246 || 0.013741 0.317 13.396 12.337
26 3175.713 || 0.002429 0.056 2.368 2.181
27 3271.618 || 0.003240 0.075 3.158 2.909
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 80.9s wall: 80.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -3.06866297 0.39765514 -0.54688669 2.096
2 -0.26523692 0.49479264 -0.68047881 1.635
3 1.10894701 1.72277832 -2.36930718 1.635
4 1.23983043 -1.23924938 1.70431781 1.750
5 -3.89237312 1.50766073 -2.07345402 1.172
6 -3.73862291 1.14056405 1.25745164 1.172
7 -3.73862233 -1.54783035 -0.69734638 1.172
8 0.17160421 2.79202971 -3.83983022 1.172
9 3.14978216 1.69735540 -2.33434509 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 92, 0 ) 0
2 ( 20, 0 ) 0
3 ( 56, 0 ) 0
4 ( 96, 0 ) 0
5 ( 30, 0 ) 0
6 ( 30, 0 ) 0
7 ( 29, 0 ) 0
8 ( 65, 0 ) 0
9 ( 64, 0 ) 0
number of -cosmo- surface points = 482
molecular surface = 102.332 angstrom**2
molecular volume = 58.647 angstrom**3
G(cav/disp) = 1.372 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 6.000 1.635
3 6.000 1.635
4 17.000 1.750
5 1.000 1.172
6 1.000 1.172
7 1.000 1.172
8 1.000 1.172
9 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1
Time after variat. SCF: 98.2
Time prior to 1st pass: 98.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840090
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -577.2620303499 -7.27D+02 4.40D-08 1.79D-11 98.5
d= 0,ls=0.0,diis 2 -577.2620303498 4.21D-12 2.71D-08 3.67D-11 98.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96838130
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -577.2662674840 -4.24D-03 1.52D-03 1.60D-03 99.2
d= 0,ls=0.0,diis 2 -577.2668283391 -5.61D-04 3.66D-04 3.15D-04 99.6
d= 0,ls=0.0,diis 3 -577.2668651597 -3.68D-05 8.35D-05 9.79D-05 100.0
d= 0,ls=0.0,diis 4 -577.2668759595 -1.08D-05 3.02D-05 1.90D-05 100.4
d= 0,ls=0.0,diis 5 -577.2668780613 -2.10D-06 9.56D-06 1.71D-06 100.7
d= 0,ls=0.0,diis 6 -577.2668782668 -2.05D-07 1.56D-06 3.33D-08 101.1
Total DFT energy = -577.266878266774
One electron energy = -1089.078926282543
Coulomb energy = 408.149121885734
Exchange-Corr. energy = -46.070988019883
Nuclear repulsion energy = 149.407225799361
COSMO energy = 0.326688350556
Numeric. integr. density = 39.999996936857
Total iterative time = 2.8s
COSMO solvation results
-----------------------
gas phase energy = -577.262030349849
sol phase energy = -577.266878266774
(electrostatic) solvation energy = 0.004847916925 ( 3.04 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017392D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.653836 4 Cl s 88 0.411801 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.030104D+01
MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565136 2 C s 31 0.455228 2 C s
39 0.057618 2 C s 43 -0.051026 2 C s
72 0.028471 3 C s
Vector 3 Occ=2.000000D+00 E=-1.023077D+01
MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565104 1 C s 2 0.455027 1 C s
10 0.052191 1 C s 6 0.029562 1 C s
Vector 4 Occ=2.000000D+00 E=-1.022716D+01
MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564996 3 C s 60 0.455119 3 C s
68 0.049284 3 C s 64 0.031094 3 C s
Vector 5 Occ=2.000000D+00 E=-9.549036D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.609821 4 Cl s 90 0.503274 4 Cl s
89 -0.328078 4 Cl s 88 -0.121794 4 Cl s
Vector 6 Occ=2.000000D+00 E=-7.285297D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.886133 4 Cl pz 95 -0.644259 4 Cl py
94 0.561088 4 Cl px 99 0.237930 4 Cl pz
98 -0.172986 4 Cl py 97 0.150653 4 Cl px
102 0.039040 4 Cl pz 101 -0.028384 4 Cl py
Vector 7 Occ=2.000000D+00 E=-7.276670D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.995851 4 Cl py 96 0.724446 4 Cl pz
98 0.267321 4 Cl py 99 0.194467 4 Cl pz
101 0.043012 4 Cl py 102 0.031290 4 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.276179D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.096115 4 Cl px 96 -0.453613 4 Cl pz
95 0.330713 4 Cl py 97 0.294232 4 Cl px
99 -0.121765 4 Cl pz 98 0.088775 4 Cl py
100 0.047292 4 Cl px
Vector 9 Occ=2.000000D+00 E=-9.131625D-01
MO Center= 2.5D-01, -2.0D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.528883 4 Cl s 91 -0.297474 4 Cl s
35 0.288308 2 C s 93 0.204551 4 Cl s
90 -0.161400 4 Cl s 109 0.143025 4 Cl s
14 -0.141076 1 C s 64 0.120691 3 C s
6 0.119107 1 C s 31 -0.102671 2 C s
Vector 10 Occ=2.000000D+00 E=-7.954582D-01
MO Center= -1.4D-01, 1.3D-01, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.440470 4 Cl s 91 -0.244527 4 Cl s
6 -0.228140 1 C s 35 -0.226956 2 C s
64 -0.226343 3 C s 93 0.192049 4 Cl s
14 -0.142958 1 C s 90 -0.132744 4 Cl s
109 0.125737 4 Cl s 68 -0.093385 3 C s
Vector 11 Occ=2.000000D+00 E=-7.309696D-01
MO Center= -6.3D-01, 4.3D-01, -6.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.335840 1 C s 64 -0.318419 3 C s
36 -0.126461 2 C px 72 -0.124362 3 C s
2 -0.122282 1 C s 10 0.111648 1 C s
60 0.112055 3 C s 68 -0.098355 3 C s
32 -0.087216 2 C px 1 -0.081491 1 C s
Vector 12 Occ=2.000000D+00 E=-5.678010D-01
MO Center= 1.8D-02, 3.4D-01, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.327969 2 C s 64 -0.207911 3 C s
92 -0.194300 4 Cl s 93 -0.163699 4 Cl s
105 -0.139152 4 Cl pz 6 -0.120246 1 C s
7 0.119023 1 C px 91 0.113496 4 Cl s
39 0.112571 2 C s 156 -0.107351 8 H s
Vector 13 Occ=2.000000D+00 E=-4.971296D-01
MO Center= 1.1D-01, 3.3D-01, -4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.193647 3 C px 166 0.179470 9 H s
105 -0.164372 4 Cl pz 93 -0.150566 4 Cl s
61 0.140232 3 C px 38 0.122509 2 C pz
104 0.119461 4 Cl py 165 0.113628 9 H s
92 -0.110404 4 Cl s 96 0.104205 4 Cl pz
Vector 14 Occ=2.000000D+00 E=-4.716008D-01
MO Center= -3.0D-01, 5.5D-01, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.233992 3 C s 36 0.178517 2 C px
67 0.174250 3 C pz 103 0.164007 4 Cl px
156 -0.162545 8 H s 7 -0.161466 1 C px
66 -0.126717 3 C py 32 0.122556 2 C px
63 0.122562 3 C pz 14 -0.121511 1 C s
Vector 15 Occ=2.000000D+00 E=-4.521113D-01
MO Center= -1.2D+00, 7.3D-02, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.203653 1 C py 136 0.176476 6 H s
146 -0.176480 7 H s 9 0.148097 1 C pz
4 0.140364 1 C py 37 0.127406 2 C py
104 0.125594 4 Cl py 12 0.121396 1 C py
135 0.116400 6 H s 145 -0.116387 7 H s
Vector 16 Occ=2.000000D+00 E=-4.047187D-01
MO Center= -1.1D+00, 2.9D-01, -4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.210129 5 H s 9 0.200755 1 C pz
8 -0.145961 1 C py 5 0.140626 1 C pz
125 -0.137259 5 H s 13 0.131060 1 C pz
105 0.130150 4 Cl pz 136 0.122196 6 H s
146 0.122234 7 H s 65 -0.119497 3 C px
Vector 17 Occ=2.000000D+00 E=-3.899833D-01
MO Center= 2.0D-01, 4.3D-01, -5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.217609 4 Cl pz 65 0.171962 3 C px
7 0.161556 1 C px 156 -0.160616 8 H s
104 -0.158276 4 Cl py 36 -0.153548 2 C px
166 0.150172 9 H s 96 -0.138733 4 Cl pz
61 0.118573 3 C px 69 0.117278 3 C px
Vector 18 Occ=2.000000D+00 E=-3.694296D-01
MO Center= 4.2D-02, -3.4D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.375293 4 Cl py 105 0.272885 4 Cl pz
95 -0.225664 4 Cl py 107 0.223291 4 Cl py
96 -0.164095 4 Cl pz 101 0.164702 4 Cl py
108 0.162270 4 Cl pz 102 0.119768 4 Cl pz
8 -0.115258 1 C py 136 -0.112009 6 H s
Vector 19 Occ=2.000000D+00 E=-3.349184D-01
MO Center= 4.7D-01, -5.2D-01, 7.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.660602 3 C s 103 0.497236 4 Cl px
14 -0.336351 1 C s 106 0.336723 4 Cl px
94 -0.302000 4 Cl px 44 -0.277498 2 C px
43 -0.249776 2 C s 100 0.224694 4 Cl px
46 0.214233 2 C pz 105 -0.185995 4 Cl pz
Vector 20 Occ=2.000000D+00 E=-2.761410D-01
MO Center= 2.7D-01, 3.1D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.243019 4 Cl py 66 -0.216279 3 C py
70 -0.190775 3 C py 107 0.182983 4 Cl py
37 -0.181242 2 C py 105 0.176741 4 Cl pz
67 -0.157294 3 C pz 41 -0.156404 2 C py
95 -0.143801 4 Cl py 62 -0.138727 3 C py
Vector 21 Occ=0.000000D+00 E=-9.566339D-03
MO Center= 2.0D-01, 5.6D-01, -7.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.652319 2 C py 74 -0.576245 3 C py
46 0.472161 2 C pz 138 -0.426919 6 H s
148 0.424754 7 H s 75 -0.419977 3 C pz
41 0.377629 2 C py 70 -0.301839 3 C py
42 0.274039 2 C pz 37 0.241966 2 C py
Vector 22 Occ=0.000000D+00 E= 1.981683D-03
MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.852988 1 C s 43 -3.136893 2 C s
109 1.440394 4 Cl s 138 -1.121770 6 H s
148 -1.123464 7 H s 168 -0.997111 9 H s
72 0.972039 3 C s 128 -0.825968 5 H s
158 -0.774234 8 H s 46 -0.630464 2 C pz
Vector 23 Occ=0.000000D+00 E= 2.061334D-02
MO Center= 2.0D-01, -2.5D-01, 3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.689076 2 C s 109 -2.696289 4 Cl s
168 -1.280962 9 H s 158 1.171738 8 H s
138 -0.977959 6 H s 148 -0.978105 7 H s
112 0.910741 4 Cl pz 14 0.812308 1 C s
73 0.781607 3 C px 39 0.754572 2 C s
Vector 24 Occ=0.000000D+00 E= 2.764935D-02
MO Center= 5.3D-01, 5.9D-01, -8.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.717614 1 C s 109 -4.372585 4 Cl s
44 4.333696 2 C px 168 3.856691 9 H s
43 -3.233258 2 C s 73 -2.790730 3 C px
46 2.432963 2 C pz 45 -1.768961 2 C py
72 -1.451937 3 C s 128 -1.366493 5 H s
Vector 25 Occ=0.000000D+00 E= 3.303412D-02
MO Center= -2.1D-01, 6.2D-01, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.692667 1 C s 43 -7.793858 2 C s
44 5.991098 2 C px 72 5.779895 3 C s
109 -5.666656 4 Cl s 158 -4.252324 8 H s
46 4.015025 2 C pz 73 -4.020203 3 C px
45 -2.918539 2 C py 168 2.226315 9 H s
Vector 26 Occ=0.000000D+00 E= 4.838515D-02
MO Center= -1.9D+00, -3.7D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.444111 6 H s 148 -3.442441 7 H s
16 -1.105452 1 C py 17 -0.809756 1 C pz
45 0.344344 2 C py 46 0.261909 2 C pz
137 -0.233613 6 H s 147 0.233437 7 H s
70 -0.153777 3 C py 107 -0.118915 4 Cl py
Vector 27 Occ=0.000000D+00 E= 5.856172D-02
MO Center= -7.3D-01, 6.9D-01, -9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.501516 2 C s 14 -7.620550 1 C s
158 -4.246449 8 H s 168 3.690087 9 H s
128 3.513111 5 H s 72 -3.069460 3 C s
15 -2.283322 1 C px 75 -1.572022 3 C pz
44 -1.404946 2 C px 73 -1.383604 3 C px
Vector 28 Occ=0.000000D+00 E= 6.530209D-02
MO Center= -6.5D-01, 7.5D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.844114 2 C s 72 -15.899569 3 C s
14 -7.627180 1 C s 46 -6.129078 2 C pz
109 5.458682 4 Cl s 45 4.456863 2 C py
73 3.552748 3 C px 128 -2.928142 5 H s
15 -2.425814 1 C px 158 2.224918 8 H s
Vector 29 Occ=0.000000D+00 E= 8.220553D-02
MO Center= -7.9D-01, -2.0D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.592337 3 C s 46 5.618253 2 C pz
14 -5.472601 1 C s 109 -4.531743 4 Cl s
45 -4.086864 2 C py 128 -3.655133 5 H s
17 -3.168890 1 C pz 44 -2.575978 2 C px
16 2.311194 1 C py 73 -2.146008 3 C px
Vector 30 Occ=0.000000D+00 E= 8.984346D-02
MO Center= 7.4D-02, 7.5D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.340475 6 H s 148 -2.336114 7 H s
16 -1.378611 1 C py 74 -1.129997 3 C py
17 -1.006137 1 C pz 75 -0.818185 3 C pz
45 0.795590 2 C py 46 0.583908 2 C pz
137 0.480075 6 H s 147 -0.478399 7 H s
Vector 31 Occ=0.000000D+00 E= 9.319722D-02
MO Center= -1.7D-01, -1.7D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.619798 1 C py 17 1.186947 1 C pz
111 -1.081219 4 Cl py 112 -0.786452 4 Cl pz
138 -0.775792 6 H s 148 0.767532 7 H s
137 -0.594862 6 H s 147 0.592655 7 H s
45 -0.582921 2 C py 107 0.466464 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.086888D-01
MO Center= 4.2D-01, 3.0D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.425050 1 C s 72 -19.512721 3 C s
44 16.776307 2 C px 158 -7.785204 8 H s
15 7.452617 1 C px 43 -6.207184 2 C s
75 -6.185394 3 C pz 168 4.971942 9 H s
46 -4.945241 2 C pz 74 4.496007 3 C py
Vector 33 Occ=0.000000D+00 E= 1.151037D-01
MO Center= -3.4D-01, 4.1D-02, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.199606 2 C s 72 -22.496500 3 C s
14 -5.416715 1 C s 44 5.311058 2 C px
109 -5.329009 4 Cl s 75 -4.662915 3 C pz
73 3.951486 3 C px 128 3.780238 5 H s
74 3.392224 3 C py 46 -2.906140 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.308031D-01
MO Center= -1.7D+00, 1.4D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.845729 1 C s 138 -3.935129 6 H s
148 -3.888409 7 H s 44 3.294737 2 C px
72 2.264216 3 C s 168 -2.249965 9 H s
109 -2.137014 4 Cl s 39 -1.447886 2 C s
75 -1.261688 3 C pz 128 -1.251488 5 H s
Vector 35 Occ=0.000000D+00 E= 1.331374D-01
MO Center= -5.1D-01, 1.9D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 -4.934569 7 H s 138 4.897686 6 H s
16 -4.331141 1 C py 17 -3.139487 1 C pz
45 1.910018 2 C py 46 1.417564 2 C pz
111 -1.423842 4 Cl py 147 -1.322457 7 H s
137 1.315091 6 H s 112 -1.038959 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.376355D-01
MO Center= -3.3D-01, 2.3D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.080302 1 C s 72 -11.556215 3 C s
44 5.922262 2 C px 15 5.319206 1 C px
75 -3.410376 3 C pz 43 -2.619480 2 C s
74 2.477938 3 C py 109 -2.106412 4 Cl s
73 1.976585 3 C px 10 -1.617288 1 C s
Vector 37 Occ=0.000000D+00 E= 1.500877D-01
MO Center= 7.0D-01, 3.3D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.593594 3 C s 43 -11.505792 2 C s
44 -9.768436 2 C px 14 -8.329253 1 C s
109 7.182622 4 Cl s 75 6.064208 3 C pz
168 -5.152077 9 H s 74 -4.417557 3 C py
73 4.126304 3 C px 46 -4.100210 2 C pz
Vector 38 Occ=0.000000D+00 E= 1.557564D-01
MO Center= -2.0D-01, 2.3D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.704349 2 C py 46 3.452467 2 C pz
74 -2.172690 3 C py 75 -1.579925 3 C pz
111 -1.400293 4 Cl py 138 -1.226108 6 H s
148 1.189985 7 H s 16 -1.068339 1 C py
112 -0.996847 4 Cl pz 17 -0.766165 1 C pz
Vector 39 Occ=0.000000D+00 E= 1.570475D-01
MO Center= 1.2D+00, 8.1D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.204979 4 Cl s 168 -7.723246 9 H s
73 6.802163 3 C px 14 -5.000940 1 C s
44 -3.825499 2 C px 46 -3.531933 2 C pz
128 3.357627 5 H s 45 2.621703 2 C py
72 2.505820 3 C s 15 2.411575 1 C px
Vector 40 Occ=0.000000D+00 E= 1.610203D-01
MO Center= -8.6D-01, 1.0D+00, -1.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.124217 2 C s 72 -12.103647 3 C s
14 -10.618617 1 C s 44 -9.423819 2 C px
73 9.227962 3 C px 158 7.516070 8 H s
46 -7.435431 2 C pz 109 6.015064 4 Cl s
45 5.399232 2 C py 168 -5.071633 9 H s
Vector 41 Occ=0.000000D+00 E= 1.682732D-01
MO Center= -3.9D-01, 5.7D-01, -7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.391938 2 C s 72 -17.754223 3 C s
158 -9.761481 8 H s 128 9.645501 5 H s
44 8.320549 2 C px 75 -7.689876 3 C pz
17 5.580066 1 C pz 74 5.591389 3 C py
46 -5.414865 2 C pz 16 -4.060000 1 C py
Vector 42 Occ=0.000000D+00 E= 1.910587D-01
MO Center= -8.4D-01, 6.2D-01, -8.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.075439 3 C s 43 -35.920018 2 C s
46 12.684015 2 C pz 45 -9.224459 2 C py
44 -6.936809 2 C px 109 -6.252714 4 Cl s
75 5.739588 3 C pz 74 -4.173012 3 C py
128 -4.148776 5 H s 73 -3.806171 3 C px
Vector 43 Occ=0.000000D+00 E= 1.949311D-01
MO Center= -1.8D+00, -1.8D-01, 2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.960367 6 H s 148 -3.951796 7 H s
16 -2.175402 1 C py 137 -2.062377 6 H s
147 2.062130 7 H s 45 1.954019 2 C py
17 -1.592019 1 C pz 12 1.493927 1 C py
46 1.432734 2 C pz 13 1.088525 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.042814D-01
MO Center= -7.6D-01, 4.3D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.301602 1 C s 43 -51.225021 2 C s
44 27.669690 2 C px 109 -23.946032 4 Cl s
72 21.262710 3 C s 46 15.243696 2 C pz
15 13.214542 1 C px 45 -11.081488 2 C py
73 -10.508043 3 C px 158 -5.588103 8 H s
Vector 45 Occ=0.000000D+00 E= 2.223337D-01
MO Center= -2.3D-02, 4.6D-01, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 101.949780 3 C s 14 -69.726705 1 C s
44 -47.244586 2 C px 43 -30.640466 2 C s
46 29.041423 2 C pz 45 -21.117628 2 C py
75 18.195176 3 C pz 15 -17.332689 1 C px
74 -13.230067 3 C py 73 -9.733664 3 C px
Vector 46 Occ=0.000000D+00 E= 2.371554D-01
MO Center= 6.1D-02, 3.6D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 62.291508 3 C s 43 -48.683389 2 C s
44 -28.884894 2 C px 14 -21.597665 1 C s
109 15.697770 4 Cl s 75 12.483311 3 C pz
74 -9.077411 3 C py 46 8.569797 2 C pz
15 -6.484906 1 C px 45 -6.230411 2 C py
Vector 47 Occ=0.000000D+00 E= 2.442627D-01
MO Center= -1.8D-01, 2.4D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.880319 2 C s 109 -16.850221 4 Cl s
14 -7.585276 1 C s 158 5.156110 8 H s
73 4.922846 3 C px 46 4.601062 2 C pz
168 -4.367099 9 H s 112 3.888924 4 Cl pz
45 -3.344978 2 C py 93 3.285670 4 Cl s
Vector 48 Occ=0.000000D+00 E= 3.014443D-01
MO Center= -1.4D+00, 5.5D-02, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.553243 1 C s 109 -10.435394 4 Cl s
10 5.937201 1 C s 137 -5.299177 6 H s
147 -5.298761 7 H s 46 5.236442 2 C pz
39 -4.138008 2 C s 72 3.857267 3 C s
45 -3.807476 2 C py 127 -3.682717 5 H s
Vector 49 Occ=0.000000D+00 E= 3.393755D-01
MO Center= 1.7D-01, 2.3D-01, -3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.550763 1 C s 44 9.200593 2 C px
43 -8.188357 2 C s 73 -7.227795 3 C px
109 -7.080640 4 Cl s 46 5.093064 2 C pz
10 4.305788 1 C s 40 3.965882 2 C px
45 -3.703621 2 C py 68 -3.691063 3 C s
Vector 50 Occ=0.000000D+00 E= 3.575308D-01
MO Center= 1.9D-01, 6.5D-01, -8.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.569860 1 C s 44 24.992100 2 C px
109 -12.872897 4 Cl s 72 -11.981088 3 C s
73 -9.525868 3 C px 39 -9.371195 2 C s
75 -9.364648 3 C pz 158 -8.951414 8 H s
10 6.986594 1 C s 74 6.809484 3 C py
Vector 51 Occ=0.000000D+00 E= 4.056734D-01
MO Center= -1.1D-01, -2.5D-01, 3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.458171 1 C py 137 -1.308890 6 H s
147 1.301507 7 H s 17 1.069515 1 C pz
138 -1.014311 6 H s 148 1.004714 7 H s
136 0.588214 6 H s 146 -0.586468 7 H s
120 0.579331 4 Cl dxy 45 -0.496859 2 C py
Vector 52 Occ=0.000000D+00 E= 4.128015D-01
MO Center= 2.6D-01, 2.0D-01, -2.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.785883 3 C s 14 -21.396311 1 C s
44 -13.608034 2 C px 68 9.928236 3 C s
43 -8.354379 2 C s 46 8.205601 2 C pz
45 -5.970028 2 C py 10 -5.777264 1 C s
64 -2.911394 3 C s 15 -2.767323 1 C px
Vector 53 Occ=0.000000D+00 E= 4.166372D-01
MO Center= 3.4D-01, -1.3D-01, 1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.562900 3 C s 44 -10.929883 2 C px
14 -7.290113 1 C s 73 5.065713 3 C px
75 5.052891 3 C pz 168 -4.765055 9 H s
158 4.732304 8 H s 43 -4.588843 2 C s
46 4.601505 2 C pz 93 -3.861042 4 Cl s
Vector 54 Occ=0.000000D+00 E= 4.293599D-01
MO Center= -1.2D+00, -2.2D-01, 2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.175329 2 C s 72 -25.316857 3 C s
14 -15.164089 1 C s 46 -8.975468 2 C pz
45 6.523139 2 C py 39 -5.977732 2 C s
109 5.947290 4 Cl s 73 5.680755 3 C px
35 2.506456 2 C s 15 -2.267156 1 C px
Vector 55 Occ=0.000000D+00 E= 4.399090D-01
MO Center= 5.6D-01, -5.1D-01, 7.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.062976 2 C py 111 1.005608 4 Cl py
16 0.972052 1 C py 107 -0.931704 4 Cl py
138 -0.831143 6 H s 148 0.825782 7 H s
46 -0.765477 2 C pz 120 -0.768308 4 Cl dxy
112 0.732483 4 Cl pz 17 0.711835 1 C pz
Vector 56 Occ=0.000000D+00 E= 4.482725D-01
MO Center= -1.3D+00, 1.2D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.858445 1 C py 17 1.598016 1 C pz
147 1.599892 7 H s 137 -1.379968 6 H s
138 -1.271098 6 H s 148 1.147942 7 H s
14 -1.038206 1 C s 43 0.934845 2 C s
146 -0.900320 7 H s 136 0.873805 6 H s
Vector 57 Occ=0.000000D+00 E= 4.484703D-01
MO Center= -3.5D-01, 2.1D-01, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.574282 1 C s 43 -13.307736 2 C s
10 9.890878 1 C s 44 6.117761 2 C px
109 -4.008236 4 Cl s 46 3.690183 2 C pz
6 -2.997572 1 C s 45 -2.764119 2 C py
128 -2.713754 5 H s 17 -2.174753 1 C pz
Vector 58 Occ=0.000000D+00 E= 4.740893D-01
MO Center= -2.1D-01, 1.2D-01, -1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.711907 1 C s 43 -14.116969 2 C s
44 12.668346 2 C px 39 7.853076 2 C s
72 -7.398123 3 C s 109 -5.733599 4 Cl s
15 5.494103 1 C px 10 -4.911504 1 C s
35 -2.660193 2 C s 6 1.808280 1 C s
Vector 59 Occ=0.000000D+00 E= 4.769552D-01
MO Center= 2.1D-01, -1.4D-01, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.253262 4 Cl py 108 0.920931 4 Cl pz
137 0.907744 6 H s 147 -0.895483 7 H s
111 -0.717598 4 Cl py 138 0.669032 6 H s
148 -0.665174 7 H s 104 -0.599369 4 Cl py
112 -0.517761 4 Cl pz 105 -0.437270 4 Cl pz
Vector 60 Occ=0.000000D+00 E= 4.858856D-01
MO Center= 4.8D-01, 4.3D-02, -5.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.675728 2 C s 72 -12.058257 3 C s
109 -6.507375 4 Cl s 168 5.401670 9 H s
39 4.790467 2 C s 44 4.691741 2 C px
73 -4.609401 3 C px 14 -4.248876 1 C s
10 -2.909802 1 C s 167 2.876294 9 H s
Vector 61 Occ=0.000000D+00 E= 5.086530D-01
MO Center= -8.7D-02, 1.5D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.450115 1 C s 44 7.070945 2 C px
43 -5.260841 2 C s 68 -3.379010 3 C s
158 -3.359888 8 H s 15 3.329382 1 C px
128 3.112328 5 H s 10 2.974014 1 C s
109 -2.635159 4 Cl s 75 -2.227987 3 C pz
Vector 62 Occ=0.000000D+00 E= 5.347589D-01
MO Center= -3.0D-01, 2.6D-01, -3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -30.673981 3 C s 43 30.169578 2 C s
14 -12.938781 1 C s 46 -11.408764 2 C pz
109 11.391001 4 Cl s 39 -8.494526 2 C s
45 8.293589 2 C py 73 5.799026 3 C px
128 3.868095 5 H s 93 -3.479469 4 Cl s
Vector 63 Occ=0.000000D+00 E= 5.443796D-01
MO Center= -2.2D-01, 4.8D-01, -6.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.922194 2 C py 16 -0.885643 1 C py
138 0.855524 6 H s 148 -0.858305 7 H s
12 0.812478 1 C py 17 -0.638057 1 C pz
46 0.636388 2 C pz 111 -0.618021 4 Cl py
70 -0.603873 3 C py 13 0.590754 1 C pz
Vector 64 Occ=0.000000D+00 E= 5.502562D-01
MO Center= 3.0D-01, 9.9D-01, -1.4D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.033757 2 C s 14 -13.804498 1 C s
68 -11.252902 3 C s 10 -6.815723 1 C s
44 -6.226964 2 C px 64 3.972163 3 C s
15 -3.779454 1 C px 157 2.949178 8 H s
73 2.927854 3 C px 168 -2.560846 9 H s
Vector 65 Occ=0.000000D+00 E= 5.620840D-01
MO Center= -1.3D+00, 1.8D-01, -2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.924530 6 H s 148 -2.922371 7 H s
12 2.747514 1 C py 137 -2.220605 6 H s
147 2.224903 7 H s 13 2.002094 1 C pz
16 -1.556223 1 C py 17 -1.134758 1 C pz
136 -0.896411 6 H s 146 0.894215 7 H s
Vector 66 Occ=0.000000D+00 E= 5.730262D-01
MO Center= -1.2D+00, 1.3D-01, -1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.415737 1 C s 39 7.941475 2 C s
44 7.264702 2 C px 68 -6.541183 3 C s
72 -5.617069 3 C s 10 4.873982 1 C s
15 3.884160 1 C px 75 -2.861907 3 C pz
11 -2.845537 1 C px 109 -2.545475 4 Cl s
Vector 67 Occ=0.000000D+00 E= 5.861332D-01
MO Center= -1.2D+00, 6.6D-01, -9.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -26.717394 3 C s 43 24.982007 2 C s
10 -10.180873 1 C s 46 -8.732913 2 C pz
14 -7.301072 1 C s 45 6.350841 2 C py
109 5.523114 4 Cl s 127 4.914220 5 H s
73 3.799093 3 C px 68 3.559652 3 C s
Vector 68 Occ=0.000000D+00 E= 5.895512D-01
MO Center= 6.8D-01, 6.3D-01, -8.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.316880 3 C py 138 -1.118565 6 H s
148 1.119061 7 H s 71 0.956632 3 C pz
74 -0.878722 3 C py 16 0.764723 1 C py
41 -0.686655 2 C py 75 -0.643035 3 C pz
17 0.557128 1 C pz 45 0.538501 2 C py
Vector 69 Occ=0.000000D+00 E= 6.284994D-01
MO Center= -5.1D-01, 2.9D-01, -3.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.534279 1 C py 137 -1.341355 6 H s
147 1.345041 7 H s 45 -1.226646 2 C py
13 1.116015 1 C pz 46 -0.884524 2 C pz
138 0.852412 6 H s 148 -0.851536 7 H s
41 0.747112 2 C py 136 -0.631677 6 H s
Vector 70 Occ=0.000000D+00 E= 6.314698D-01
MO Center= -3.7D-01, 4.7D-02, -6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.844998 4 Cl s 93 -9.039517 4 Cl s
44 -6.715221 2 C px 46 -5.061461 2 C pz
10 4.445645 1 C s 45 3.680438 2 C py
92 3.394564 4 Cl s 112 -2.762304 4 Cl pz
73 2.659133 3 C px 72 -2.481402 3 C s
Vector 71 Occ=0.000000D+00 E= 6.474746D-01
MO Center= -3.3D-01, -1.0D-01, 1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.368817 4 Cl s 10 -14.146827 1 C s
39 13.489888 2 C s 14 -11.388153 1 C s
93 -7.653878 4 Cl s 43 -7.256300 2 C s
46 -6.328150 2 C pz 45 4.600349 2 C py
137 4.309910 6 H s 147 4.309357 7 H s
Vector 72 Occ=0.000000D+00 E= 6.744211D-01
MO Center= -1.2D-02, 3.8D-01, -5.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.766574 2 C py 41 -1.739232 2 C py
12 1.659914 1 C py 42 -1.264685 2 C pz
46 1.269148 2 C pz 13 1.207304 1 C pz
16 -0.998075 1 C py 138 0.749537 6 H s
148 -0.746551 7 H s 17 -0.723780 1 C pz
Vector 73 Occ=0.000000D+00 E= 6.834224D-01
MO Center= 4.8D-01, 9.2D-01, -1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.329537 1 C s 44 20.425479 2 C px
109 -15.007163 4 Cl s 43 -14.806153 2 C s
73 -12.474365 3 C px 46 9.289923 2 C pz
10 8.832951 1 C s 45 -6.751668 2 C py
167 6.442986 9 H s 158 -6.399260 8 H s
Vector 74 Occ=0.000000D+00 E= 7.208045D-01
MO Center= -4.2D-01, 4.3D-01, -6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.032435 1 C s 72 -19.582012 3 C s
44 16.284617 2 C px 68 10.058912 3 C s
109 -7.566485 4 Cl s 15 6.695681 1 C px
10 -6.243137 1 C s 39 -5.512524 2 C s
75 -5.417684 3 C pz 40 -4.793205 2 C px
Vector 75 Occ=0.000000D+00 E= 7.373712D-01
MO Center= 1.1D-01, 4.8D-01, -6.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.738240 2 C s 72 -18.868823 3 C s
39 -16.807691 2 C s 68 12.583961 3 C s
14 -5.432049 1 C s 71 4.537194 3 C pz
75 -4.556241 3 C pz 46 -4.343948 2 C pz
42 4.318038 2 C pz 10 3.941105 1 C s
Vector 76 Occ=0.000000D+00 E= 7.741882D-01
MO Center= -4.4D-01, 3.6D-02, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.958993 3 C s 43 -11.985612 2 C s
39 9.380692 2 C s 44 -7.186547 2 C px
10 -5.753134 1 C s 68 -5.198403 3 C s
69 3.543406 3 C px 109 2.657322 4 Cl s
75 2.603295 3 C pz 14 -2.189417 1 C s
Vector 77 Occ=0.000000D+00 E= 8.091600D-01
MO Center= -2.1D-01, -2.5D-02, 3.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.844183 1 C s 72 -15.771920 3 C s
44 11.440925 2 C px 10 -7.010733 1 C s
68 4.800168 3 C s 15 4.717034 1 C px
40 -3.761774 2 C px 46 -3.656244 2 C pz
75 -3.635860 3 C pz 42 3.405050 2 C pz
Vector 78 Occ=0.000000D+00 E= 8.562101D-01
MO Center= -1.4D+00, 2.0D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.826238 2 C py 154 0.697690 7 H pz
143 0.621446 6 H py 42 0.603411 2 C pz
45 -0.480908 2 C py 83 0.475946 3 C dxy
70 -0.416602 3 C py 133 -0.371812 5 H py
46 -0.348990 2 C pz 84 0.346007 3 C dxz
Vector 79 Occ=0.000000D+00 E= 8.998424D-01
MO Center= 3.5D-01, 6.3D-01, -8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.035341 1 C s 72 -6.390744 3 C s
40 -5.942667 2 C px 68 5.325268 3 C s
44 3.783996 2 C px 69 3.437538 3 C px
93 -3.367579 4 Cl s 71 2.914245 3 C pz
166 -2.360581 9 H s 70 -2.118837 3 C py
Vector 80 Occ=0.000000D+00 E= 9.138729D-01
MO Center= -5.2D-01, 3.4D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.547541 5 H py 107 0.541049 4 Cl py
25 0.527292 1 C dxy 83 -0.513458 3 C dxy
136 0.511464 6 H s 146 -0.511677 7 H s
41 -0.505943 2 C py 137 -0.493572 6 H s
147 0.494895 7 H s 54 -0.399507 2 C dxy
Vector 81 Occ=0.000000D+00 E= 9.381182D-01
MO Center= 1.6D-01, 5.5D-01, -7.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.581756 3 C s 10 11.671522 1 C s
43 -9.070039 2 C s 40 8.132700 2 C px
46 4.900567 2 C pz 93 -4.188519 4 Cl s
44 -3.852422 2 C px 11 3.560072 1 C px
45 -3.563233 2 C py 68 -2.985480 3 C s
Vector 82 Occ=0.000000D+00 E= 9.419210D-01
MO Center= -3.8D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.689372 2 C py 70 -1.265774 3 C py
42 1.194942 2 C pz 71 -0.916906 3 C pz
12 -0.802578 1 C py 13 -0.576254 1 C pz
173 0.544746 9 H py 45 -0.484672 2 C py
85 0.468246 3 C dyy 87 -0.467457 3 C dzz
Vector 83 Occ=0.000000D+00 E= 9.503859D-01
MO Center= 2.6D-01, 1.8D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.258566 4 Cl s 10 -6.591726 1 C s
14 -6.242311 1 C s 42 -5.963340 2 C pz
68 -5.002749 3 C s 41 4.326724 2 C py
40 -3.941036 2 C px 92 -3.789274 4 Cl s
69 3.697305 3 C px 44 -2.912620 2 C px
Vector 84 Occ=0.000000D+00 E= 1.014713D+00
MO Center= 1.1D-01, 8.9D-01, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.929821 8 H py 70 0.918800 3 C py
136 -0.819192 6 H s 146 0.819585 7 H s
12 0.767787 1 C py 164 -0.675933 8 H pz
71 0.666534 3 C pz 173 -0.614825 9 H py
13 0.559447 1 C pz 27 -0.542625 1 C dyy
Vector 85 Occ=0.000000D+00 E= 1.029886D+00
MO Center= -2.9D-01, 5.8D-01, -8.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.151598 3 C s 39 8.487016 2 C s
68 -4.739147 3 C s 42 -3.625721 2 C pz
46 -2.989262 2 C pz 43 2.965986 2 C s
10 -2.887680 1 C s 41 2.636299 2 C py
109 2.446848 4 Cl s 69 2.321432 3 C px
Vector 86 Occ=0.000000D+00 E= 1.096633D+00
MO Center= -7.7D-01, 4.9D-01, -6.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.016411 3 C s 10 -8.106456 1 C s
39 7.188925 2 C s 14 -5.720731 1 C s
43 -4.836522 2 C s 44 -3.999360 2 C px
40 -3.136954 2 C px 35 -2.373277 2 C s
126 -2.213226 5 H s 6 2.177132 1 C s
Vector 87 Occ=0.000000D+00 E= 1.111490D+00
MO Center= -8.7D-01, 4.8D-01, -6.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.205665 1 C py 136 -1.942507 6 H s
146 1.941920 7 H s 13 1.609515 1 C pz
16 -1.194127 1 C py 41 -1.064651 2 C py
83 -1.024521 3 C dxy 138 0.991708 6 H s
148 -0.990393 7 H s 27 -0.884416 1 C dyy
Vector 88 Occ=0.000000D+00 E= 1.119716D+00
MO Center= -1.0D+00, 4.0D-01, -5.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.329040 3 C s 43 -11.456031 2 C s
46 5.391999 2 C pz 39 4.662934 2 C s
45 -3.921745 2 C py 44 -3.788052 2 C px
68 3.771013 3 C s 13 3.020465 1 C pz
42 -2.781306 2 C pz 64 -2.760470 3 C s
Vector 89 Occ=0.000000D+00 E= 1.167305D+00
MO Center= -8.4D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.241373 1 C py 13 1.630476 1 C pz
25 1.229057 1 C dxy 83 1.145043 3 C dxy
137 -0.928018 6 H s 147 0.928939 7 H s
26 0.893982 1 C dxz 41 -0.862353 2 C py
84 0.832132 3 C dxz 54 0.820277 2 C dxy
Vector 90 Occ=0.000000D+00 E= 1.183586D+00
MO Center= -6.3D-01, 4.4D-01, -6.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.500464 1 C s 43 -13.125336 2 C s
10 7.724626 1 C s 44 7.463150 2 C px
109 -3.976342 4 Cl s 72 3.708885 3 C s
11 2.854276 1 C px 15 2.770879 1 C px
35 -2.445347 2 C s 46 2.339243 2 C pz
Vector 91 Occ=0.000000D+00 E= 1.226433D+00
MO Center= -7.3D-01, 4.2D-01, -5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.116249 3 C s 39 -5.226811 2 C s
109 -4.074782 4 Cl s 46 3.491492 2 C pz
64 -3.434758 3 C s 72 3.224607 3 C s
82 -2.762025 3 C dxx 45 -2.539247 2 C py
14 2.337300 1 C s 43 -2.285313 2 C s
Vector 92 Occ=0.000000D+00 E= 1.241211D+00
MO Center= -7.3D-01, 3.9D-01, -5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.580270 1 C py 54 1.337126 2 C dxy
13 1.150763 1 C pz 25 -0.994702 1 C dxy
55 0.973931 2 C dxz 85 0.974587 3 C dyy
87 -0.967287 3 C dzz 136 -0.922957 6 H s
146 0.924752 7 H s 56 0.757289 2 C dyy
Vector 93 Occ=0.000000D+00 E= 1.260162D+00
MO Center= -1.5D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.436427 1 C s 43 -6.292566 2 C s
93 -4.466693 4 Cl s 39 2.794922 2 C s
44 2.590126 2 C px 72 2.584362 3 C s
11 2.440654 1 C px 42 2.357049 2 C pz
35 -2.241016 2 C s 64 1.948647 3 C s
Vector 94 Occ=0.000000D+00 E= 1.274780D+00
MO Center= -4.2D-01, 4.5D-01, -6.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.120565 3 C s 69 -4.247763 3 C px
64 -3.274930 3 C s 42 3.250454 2 C pz
39 -3.224109 2 C s 10 -3.090083 1 C s
93 -2.858624 4 Cl s 14 2.654364 1 C s
44 2.584977 2 C px 41 -2.363424 2 C py
Vector 95 Occ=0.000000D+00 E= 1.316058D+00
MO Center= -1.8D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.869385 3 C s 43 -10.944957 2 C s
10 10.276084 1 C s 40 7.249635 2 C px
68 -6.539664 3 C s 14 5.925142 1 C s
46 5.622101 2 C pz 109 -5.641959 4 Cl s
73 -4.936840 3 C px 11 4.213531 1 C px
Vector 96 Occ=0.000000D+00 E= 1.366600D+00
MO Center= -4.8D-01, 3.2D-01, -4.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.748094 3 C dxy 12 -1.536985 1 C py
137 1.318055 6 H s 147 -1.319881 7 H s
84 1.271065 3 C dxz 13 -1.116860 1 C pz
54 -1.043308 2 C dxy 56 0.926088 2 C dyy
58 -0.923369 2 C dzz 144 -0.814959 6 H pz
Vector 97 Occ=0.000000D+00 E= 1.394621D+00
MO Center= -6.7D-01, 3.7D-01, -5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.218680 2 C s 43 -17.862490 2 C s
72 13.091781 3 C s 68 -6.311269 3 C s
35 -3.671605 2 C s 56 -3.485240 2 C dyy
58 -3.191203 2 C dzz 46 2.820383 2 C pz
11 -2.686917 1 C px 24 -2.677386 1 C dxx
Vector 98 Occ=0.000000D+00 E= 1.429327D+00
MO Center= -6.9D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.411950 3 C s 43 -8.116976 2 C s
44 -5.958183 2 C px 39 5.667706 2 C s
14 -4.860034 1 C s 109 3.598045 4 Cl s
42 -3.426433 2 C pz 68 -3.146248 3 C s
126 -2.967173 5 H s 69 2.903085 3 C px
Vector 99 Occ=0.000000D+00 E= 1.448424D+00
MO Center= -4.9D-01, 7.3D-01, -1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.779672 2 C s 39 11.758159 2 C s
14 9.016191 1 C s 68 -8.339972 3 C s
72 7.252045 3 C s 44 3.689227 2 C px
71 -3.563757 3 C pz 10 -3.346009 1 C s
157 -3.233640 8 H s 73 -3.127802 3 C px
Vector 100 Occ=0.000000D+00 E= 1.451197D+00
MO Center= -1.5D+00, 3.3D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.865769 6 H s 146 -2.854182 7 H s
27 2.143753 1 C dyy 29 -2.153021 1 C dzz
12 -2.043387 1 C py 13 -1.489142 1 C pz
28 -1.409057 1 C dyz 138 -1.394830 6 H s
148 1.393120 7 H s 8 -1.216384 1 C py
Vector 101 Occ=0.000000D+00 E= 1.473520D+00
MO Center= -3.9D-01, 7.2D-01, -9.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.754269 1 C s 14 10.714429 1 C s
44 7.648065 2 C px 6 -5.722068 1 C s
68 5.296826 3 C s 27 -4.514683 1 C dyy
43 -4.432804 2 C s 29 -4.364115 1 C dzz
24 -4.289379 1 C dxx 72 -4.303959 3 C s
Vector 102 Occ=0.000000D+00 E= 1.489624D+00
MO Center= -1.3D-01, 8.2D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.852848 1 C s 44 6.830873 2 C px
68 -6.328470 3 C s 43 -4.515732 2 C s
109 -4.120346 4 Cl s 73 -3.845346 3 C px
158 -3.619255 8 H s 167 2.907461 9 H s
126 -2.826279 5 H s 87 2.667719 3 C dzz
Vector 103 Occ=0.000000D+00 E= 1.510616D+00
MO Center= -1.1D+00, 1.9D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.573961 1 C dxy 26 2.603896 1 C dxz
136 2.478954 6 H s 146 -2.478329 7 H s
54 2.074226 2 C dxy 153 -1.721831 7 H py
144 -1.695257 6 H pz 12 -1.663309 1 C py
137 1.541330 6 H s 147 -1.541416 7 H s
Vector 104 Occ=0.000000D+00 E= 1.518410D+00
MO Center= 1.9D-01, 1.0D+00, -1.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.325913 3 C s 39 -8.517184 2 C s
14 6.132156 1 C s 72 -4.538025 3 C s
44 3.784659 2 C px 10 3.315420 1 C s
157 -2.601882 8 H s 86 -2.115209 3 C dyz
156 -2.068326 8 H s 75 -1.926966 3 C pz
Vector 105 Occ=0.000000D+00 E= 1.574363D+00
MO Center= -4.3D-01, 5.8D-01, -8.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.603417 3 C s 10 6.664180 1 C s
44 -5.962365 2 C px 14 -4.312540 1 C s
43 -3.707999 2 C s 166 -3.578695 9 H s
69 2.755727 3 C px 156 2.699118 8 H s
167 -2.643472 9 H s 82 2.330714 3 C dxx
Vector 106 Occ=0.000000D+00 E= 1.613412D+00
MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.301983 1 C s 6 5.172755 1 C s
43 -4.792357 2 C s 136 -3.463840 6 H s
146 -3.463134 7 H s 27 3.129788 1 C dyy
29 3.069339 1 C dzz 137 -3.073243 6 H s
147 -3.072790 7 H s 39 2.779423 2 C s
Vector 107 Occ=0.000000D+00 E= 1.696673D+00
MO Center= -6.2D-01, 9.3D-02, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.676911 1 C s 10 -6.446182 1 C s
44 5.201924 2 C px 43 -5.095335 2 C s
6 4.009253 1 C s 39 3.888379 2 C s
126 -3.871906 5 H s 93 3.588026 4 Cl s
109 -3.485431 4 Cl s 55 3.229125 2 C dxz
Vector 108 Occ=0.000000D+00 E= 1.807030D+00
MO Center= 7.1D-01, -4.5D-01, 6.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.790906 4 Cl s 109 -12.718745 4 Cl s
14 12.349241 1 C s 44 6.563293 2 C px
43 -6.052122 2 C s 46 5.567545 2 C pz
72 5.209777 3 C s 119 -4.877463 4 Cl dxx
124 -4.724772 4 Cl dzz 122 -4.648470 4 Cl dyy
Vector 109 Occ=0.000000D+00 E= 1.852329D+00
MO Center= -2.4D-01, 2.7D-01, -3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.268005 3 C dxx 166 -5.160471 9 H s
93 5.024977 4 Cl s 55 -4.444013 2 C dxz
10 -4.074647 1 C s 54 3.231341 2 C dxy
57 3.025150 2 C dyz 26 -2.291623 1 C dxz
58 -2.211179 2 C dzz 86 2.153009 3 C dyz
Vector 110 Occ=0.000000D+00 E= 1.983446D+00
MO Center= 2.3D-01, 2.6D-01, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.509371 3 C s 156 -6.227228 8 H s
93 -6.104373 4 Cl s 43 -5.866947 2 C s
53 -5.509940 2 C dxx 6 4.953692 1 C s
82 4.912925 3 C dxx 109 4.658692 4 Cl s
87 4.099109 3 C dzz 166 -4.053498 9 H s
Vector 111 Occ=0.000000D+00 E= 2.300450D+00
MO Center= 5.7D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.709897 4 Cl py 101 1.562653 4 Cl py
105 -1.243283 4 Cl pz 102 1.136248 4 Cl pz
107 1.017010 4 Cl py 108 0.739498 4 Cl pz
95 -0.610640 4 Cl py 111 -0.529995 4 Cl py
136 0.498857 6 H s 146 -0.498760 7 H s
Vector 112 Occ=0.000000D+00 E= 2.389641D+00
MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.382351 4 Cl dxy 115 1.005298 4 Cl dxz
120 -0.895137 4 Cl dxy 121 -0.650971 4 Cl dxz
116 0.379668 4 Cl dyy 118 -0.379566 4 Cl dzz
25 0.319979 1 C dxy 54 0.279998 2 C dxy
122 -0.256046 4 Cl dyy 124 0.255931 4 Cl dzz
Vector 113 Occ=0.000000D+00 E= 2.402126D+00
MO Center= 6.2D-01, -6.4D-01, 8.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.286769 3 C s 14 -7.929135 1 C s
44 -5.680884 2 C px 43 -4.296149 2 C s
46 3.573956 2 C pz 45 -2.598699 2 C py
75 2.304803 3 C pz 15 -2.241575 1 C px
103 -2.080002 4 Cl px 10 1.773642 1 C s
Vector 114 Occ=0.000000D+00 E= 2.433385D+00
MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.200033 2 C s 72 -4.144544 3 C s
10 -3.205780 1 C s 39 3.028834 2 C s
14 -2.449661 1 C s 68 -1.675249 3 C s
46 -1.493790 2 C pz 6 1.307683 1 C s
109 1.227860 4 Cl s 45 1.086151 2 C py
Vector 115 Occ=0.000000D+00 E= 2.504852D+00
MO Center= 9.8D-02, -2.9D-01, 4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.791354 4 Cl s 72 3.522747 3 C s
14 3.115813 1 C s 68 2.328173 3 C s
46 2.267300 2 C pz 10 -2.181631 1 C s
40 -2.129658 2 C px 43 -2.056584 2 C s
126 -1.845594 5 H s 45 -1.648639 2 C py
Vector 116 Occ=0.000000D+00 E= 2.520922D+00
MO Center= 6.1D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.824129 4 Cl dyy 118 -0.823962 4 Cl dzz
122 -0.723075 4 Cl dyy 124 0.722517 4 Cl dzz
114 -0.669007 4 Cl dxy 120 0.586057 4 Cl dxy
117 -0.534038 4 Cl dyz 115 -0.487273 4 Cl dxz
136 0.480872 6 H s 146 -0.481314 7 H s
Vector 117 Occ=0.000000D+00 E= 2.582018D+00
MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.107914 2 C s 14 2.776284 1 C s
44 2.775265 2 C px 93 -2.752174 4 Cl s
68 -2.537938 3 C s 72 -2.035022 3 C s
82 1.968686 3 C dxx 166 -1.798352 9 H s
119 1.501416 4 Cl dxx 40 1.404573 2 C px
Vector 118 Occ=0.000000D+00 E= 2.604815D+00
MO Center= -1.1D+00, 2.3D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.154090 6 H s 146 -2.154086 7 H s
12 -1.219003 1 C py 138 -0.917608 6 H s
148 0.917624 7 H s 135 -0.908916 6 H s
145 0.908926 7 H s 13 -0.886329 1 C pz
16 0.888989 1 C py 153 -0.691629 7 H py
Vector 119 Occ=0.000000D+00 E= 2.745570D+00
MO Center= -1.6D-01, -1.2D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.139397 4 Cl s 14 -3.124357 1 C s
43 3.067059 2 C s 126 -3.064510 5 H s
39 -1.811954 2 C s 6 1.697834 1 C s
121 1.530003 4 Cl dxz 57 1.338663 2 C dyz
42 -1.236742 2 C pz 92 -1.234803 4 Cl s
Vector 120 Occ=0.000000D+00 E= 2.806305D+00
MO Center= -3.8D-01, 2.8D-01, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.815712 6 H s 146 -1.815940 7 H s
12 -1.068855 1 C py 37 -1.017960 2 C py
25 0.799047 1 C dxy 33 0.800351 2 C py
41 0.799787 2 C py 13 -0.776813 1 C pz
38 -0.740082 2 C pz 45 -0.666023 2 C py
Vector 121 Occ=0.000000D+00 E= 2.844356D+00
MO Center= -3.1D-01, 7.7D-01, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.847737 3 C s 14 -4.544858 1 C s
156 4.420932 8 H s 43 -3.409835 2 C s
82 -2.982437 3 C dxx 64 -2.835401 3 C s
44 -2.787531 2 C px 10 2.731796 1 C s
46 2.583802 2 C pz 126 -2.493499 5 H s
Vector 122 Occ=0.000000D+00 E= 2.871598D+00
MO Center= 2.6D-02, 5.3D-01, -7.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.751432 3 C s 14 6.505571 1 C s
44 4.082052 2 C px 166 -3.045359 9 H s
156 -2.776881 8 H s 109 -2.567791 4 Cl s
43 2.517206 2 C s 68 2.432763 3 C s
39 -2.099621 2 C s 136 2.061197 6 H s
Vector 123 Occ=0.000000D+00 E= 2.908916D+00
MO Center= 3.4D-01, 7.4D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.098207 3 C py 37 -0.893338 2 C py
62 -0.796705 3 C py 67 0.798392 3 C pz
38 -0.649552 2 C pz 63 -0.579303 3 C pz
33 0.576023 2 C py 83 -0.470339 3 C dxy
34 0.418863 2 C pz 85 -0.365617 3 C dyy
Vector 124 Occ=0.000000D+00 E= 2.964215D+00
MO Center= 2.7D-01, 6.5D-01, -8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.749866 9 H s 40 3.635952 2 C px
69 -3.510893 3 C px 93 -3.361348 4 Cl s
10 2.972667 1 C s 156 -2.434282 8 H s
42 1.790465 2 C pz 39 -1.668839 2 C s
71 -1.515020 3 C pz 43 1.486214 2 C s
Vector 125 Occ=0.000000D+00 E= 3.026815D+00
MO Center= -8.0D-01, 2.3D-01, -3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.342923 1 C s 43 -3.780285 2 C s
136 3.613291 6 H s 146 3.613429 7 H s
6 -3.451062 1 C s 126 3.403685 5 H s
166 3.283422 9 H s 64 -3.196942 3 C s
156 2.375739 8 H s 93 2.338067 4 Cl s
Vector 126 Occ=0.000000D+00 E= 3.141298D+00
MO Center= -3.0D-01, 4.3D-01, -5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.782953 1 C s 40 2.552679 2 C px
93 -2.350168 4 Cl s 14 1.780548 1 C s
68 -1.765229 3 C s 72 -1.614880 3 C s
71 -1.430204 3 C pz 136 -1.426005 6 H s
146 -1.431443 7 H s 11 1.348406 1 C px
Vector 127 Occ=0.000000D+00 E= 3.147688D+00
MO Center= -5.0D-01, 5.2D-01, -7.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.806838 6 H s 146 -1.803494 7 H s
12 -1.192805 1 C py 25 0.962739 1 C dxy
13 -0.867581 1 C pz 77 0.783206 3 C dxy
8 -0.714287 1 C py 26 0.700193 1 C dxz
78 0.570838 3 C dxz 19 -0.542993 1 C dxy
Vector 128 Occ=0.000000D+00 E= 3.174295D+00
MO Center= -6.8D-01, 3.7D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.501239 2 C s 72 -3.673500 3 C s
39 -2.539661 2 C s 64 2.525551 3 C s
14 -2.293858 1 C s 68 -1.965882 3 C s
46 -1.665759 2 C pz 87 1.614520 3 C dzz
85 1.457921 3 C dyy 55 1.402298 2 C dxz
Vector 129 Occ=0.000000D+00 E= 3.178448D+00
MO Center= -3.6D-01, 4.4D-01, -6.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.904323 6 H s 146 -0.905290 7 H s
48 -0.571271 2 C dxy 79 0.550303 3 C dyy
81 -0.550236 3 C dzz 37 0.506015 2 C py
49 -0.415445 2 C dxz 135 -0.375175 6 H s
145 0.375341 7 H s 38 0.367679 2 C pz
Vector 130 Occ=0.000000D+00 E= 3.231373D+00
MO Center= -5.5D-01, 4.8D-01, -6.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.932818 1 C dxy 77 -0.907746 3 C dxy
19 -0.760963 1 C dxy 136 0.703879 6 H s
146 -0.703793 7 H s 26 0.677859 1 C dxz
78 -0.659864 3 C dxz 20 -0.553128 1 C dxz
83 0.502835 3 C dxy 27 0.444102 1 C dyy
Vector 131 Occ=0.000000D+00 E= 3.261870D+00
MO Center= -3.9D-01, 5.6D-01, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.000214 2 C s 68 -3.762352 3 C s
14 -3.503365 1 C s 72 -2.646170 3 C s
126 -2.430142 5 H s 82 2.005915 3 C dxx
64 1.769412 3 C s 57 1.379462 2 C dyz
28 -1.355963 1 C dyz 6 1.344100 1 C s
Vector 132 Occ=0.000000D+00 E= 3.280368D+00
MO Center= -4.9D-01, 5.7D-01, -7.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.926127 1 C s 68 2.887562 3 C s
43 -2.591944 2 C s 10 2.510617 1 C s
44 2.171948 2 C px 93 -2.168753 4 Cl s
42 2.025278 2 C pz 40 1.901230 2 C px
69 -1.833930 3 C px 39 -1.766923 2 C s
Vector 133 Occ=0.000000D+00 E= 3.406095D+00
MO Center= -7.0D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.300217 1 C s 72 6.671702 3 C s
43 -5.717148 2 C s 40 5.374869 2 C px
109 -3.112725 4 Cl s 14 3.022826 1 C s
46 2.991912 2 C pz 11 2.934776 1 C px
68 -2.467394 3 C s 45 -2.175442 2 C py
Vector 134 Occ=0.000000D+00 E= 3.467359D+00
MO Center= -8.4D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.010219 1 C dxy 8 0.990520 1 C py
26 -0.734655 1 C dxz 9 0.720187 1 C pz
48 -0.694415 2 C dxy 19 0.584297 1 C dxy
144 0.585503 6 H pz 153 0.579155 7 H py
136 -0.566201 6 H s 146 0.566343 7 H s
Vector 135 Occ=0.000000D+00 E= 3.506382D+00
MO Center= -4.9D-01, 3.9D-01, -5.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.184854 3 C s 68 -3.774863 3 C s
44 -2.969729 2 C px 10 2.748018 1 C s
6 -2.677454 1 C s 43 -2.564805 2 C s
136 2.227765 6 H s 146 2.227700 7 H s
14 -2.172574 1 C s 11 2.033252 1 C px
Vector 136 Occ=0.000000D+00 E= 3.510355D+00
MO Center= -6.0D-01, 5.8D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.114400 1 C s 43 -3.374136 2 C s
72 3.356701 3 C s 40 2.720409 2 C px
166 2.539173 9 H s 14 2.445049 1 C s
11 2.138034 1 C px 64 -1.941669 3 C s
68 -1.941797 3 C s 6 -1.926956 1 C s
Vector 137 Occ=0.000000D+00 E= 3.564364D+00
MO Center= -7.2D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.597511 2 C dxy 12 1.432744 1 C py
25 1.261461 1 C dxy 55 1.161401 2 C dxz
13 1.041526 1 C pz 136 -0.973940 6 H s
146 0.973351 7 H s 26 0.917298 1 C dxz
48 -0.903222 2 C dxy 19 -0.767407 1 C dxy
Vector 138 Occ=0.000000D+00 E= 3.576192D+00
MO Center= -8.5D-01, 3.6D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.336349 1 C s 72 -3.259242 3 C s
156 -3.188065 8 H s 126 3.108867 5 H s
64 2.862969 3 C s 44 2.536555 2 C px
9 2.000868 1 C pz 43 1.984577 2 C s
109 -1.963273 4 Cl s 10 1.948303 1 C s
Vector 139 Occ=0.000000D+00 E= 3.615563D+00
MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.914878 2 C s 68 -4.438827 3 C s
43 -4.174608 2 C s 42 -2.968704 2 C pz
72 2.956351 3 C s 53 2.590644 2 C dxx
6 -2.496316 1 C s 10 -2.441767 1 C s
24 -2.184667 1 C dxx 41 2.158346 2 C py
Vector 140 Occ=0.000000D+00 E= 3.624668D+00
MO Center= -1.4D+00, 2.2D-01, -3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.214560 6 H s 146 -3.215145 7 H s
8 -2.613183 1 C py 12 -1.931348 1 C py
9 -1.900082 1 C pz 13 -1.404373 1 C pz
153 -1.362298 7 H py 27 1.337977 1 C dyy
29 -1.337647 1 C dzz 144 -1.313246 6 H pz
Vector 141 Occ=0.000000D+00 E= 3.674537D+00
MO Center= -4.7D-01, 5.1D-01, -7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -4.759522 8 H s 64 4.525703 3 C s
43 3.285443 2 C s 72 -3.135491 3 C s
166 -2.970254 9 H s 82 2.721627 3 C dxx
87 2.551547 3 C dzz 86 -2.349793 3 C dyz
126 -2.192145 5 H s 53 -2.139391 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.688253D+00
MO Center= 2.5D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.989678 2 C dxy 48 -0.763875 2 C dxy
56 0.741118 2 C dyy 58 -0.740729 2 C dzz
55 0.719188 2 C dxz 70 -0.665678 3 C py
50 -0.627251 2 C dyy 52 0.627244 2 C dzz
49 -0.555337 2 C dxz 25 0.552472 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.790259D+00
MO Center= -2.1D-01, 4.6D-01, -6.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.309317 1 C s 43 -3.104436 2 C s
84 -2.751080 3 C dxz 156 2.708703 8 H s
83 2.000317 3 C dxy 72 1.812874 3 C s
67 1.770816 3 C pz 6 -1.633595 1 C s
55 1.546497 2 C dxz 109 -1.478999 4 Cl s
Vector 144 Occ=0.000000D+00 E= 3.818178D+00
MO Center= -1.9D+00, 2.1D-01, -2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.721468 7 H pz 140 0.667063 6 H py
130 -0.586415 5 H py 154 -0.532429 7 H pz
143 -0.496945 6 H py 133 0.447455 5 H py
131 -0.426440 5 H pz 134 0.325390 5 H pz
141 -0.282154 6 H pz 144 0.193277 6 H pz
Vector 145 Occ=0.000000D+00 E= 3.822962D+00
MO Center= -5.5D-01, 5.0D-01, -6.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.607429 1 C s 44 4.848646 2 C px
72 -3.490816 3 C s 28 -2.291127 1 C dyz
68 2.056163 3 C s 40 -1.967935 2 C px
6 -1.935742 1 C s 75 -1.840721 3 C pz
158 -1.760899 8 H s 57 1.682558 2 C dyz
Vector 146 Occ=0.000000D+00 E= 3.890132D+00
MO Center= -1.1D-02, 7.1D-01, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.028414 2 C s 166 -3.852637 9 H s
72 -3.588231 3 C s 82 3.247546 3 C dxx
65 2.294897 3 C px 39 -1.839064 2 C s
55 -1.805891 2 C dxz 14 -1.694391 1 C s
40 1.583703 2 C px 64 1.426528 3 C s
Vector 147 Occ=0.000000D+00 E= 3.959250D+00
MO Center= -1.3D+00, 3.7D-01, -5.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.683746 1 C dxy 139 0.635298 6 H px
149 -0.635292 7 H px 8 -0.554609 1 C py
160 0.513862 8 H py 26 0.497181 1 C dxz
19 -0.476271 1 C dxy 136 0.459131 6 H s
146 -0.459114 7 H s 142 -0.438535 6 H px
Vector 148 Occ=0.000000D+00 E= 3.980005D+00
MO Center= 8.2D-01, 8.9D-01, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.792236 9 H py 173 -0.634505 9 H py
171 0.575804 9 H pz 174 -0.461171 9 H pz
160 0.456101 8 H py 77 -0.418564 3 C dxy
83 0.408659 3 C dxy 70 0.379384 3 C py
163 -0.374230 8 H py 161 0.331727 8 H pz
Vector 149 Occ=0.000000D+00 E= 4.014072D+00
MO Center= 1.8D-01, 9.4D-01, -1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.692303 3 C dxy 83 -0.685125 3 C dxy
160 0.623543 8 H py 163 -0.564318 8 H py
78 0.503374 3 C dxz 84 -0.498259 3 C dxz
170 -0.487361 9 H py 173 0.456780 9 H py
161 0.453295 8 H pz 164 -0.410287 8 H pz
Vector 150 Occ=0.000000D+00 E= 4.022456D+00
MO Center= -1.7D-01, 6.7D-01, -9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.549440 3 C s 14 -2.776865 1 C s
39 1.974446 2 C s 46 1.763110 2 C pz
44 -1.371218 2 C px 45 -1.282049 2 C py
109 -1.119951 4 Cl s 43 -1.078847 2 C s
68 -1.046451 3 C s 53 -1.009916 2 C dxx
Vector 151 Occ=0.000000D+00 E= 4.056498D+00
MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.598574 1 C s 39 -3.064669 2 C s
68 2.310761 3 C s 156 -1.473222 8 H s
40 -1.375058 2 C px 126 -1.374702 5 H s
11 -1.317803 1 C px 7 -1.224455 1 C px
137 -1.153143 6 H s 147 -1.153108 7 H s
Vector 152 Occ=0.000000D+00 E= 4.120596D+00
MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.772168 1 C py 130 0.774977 5 H py
133 -0.767679 5 H py 13 0.561621 1 C pz
131 0.563519 5 H pz 134 -0.558284 5 H pz
8 -0.515393 1 C py 27 0.499464 1 C dyy
29 -0.499566 1 C dzz 19 0.485253 1 C dxy
Vector 153 Occ=0.000000D+00 E= 4.150812D+00
MO Center= -1.6D+00, 8.5D-02, -1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.695497 3 C s 39 -1.536959 2 C s
14 1.218771 1 C s 55 1.193376 2 C dxz
28 1.183091 1 C dyz 82 -1.154496 3 C dxx
71 0.989631 3 C pz 42 0.908484 2 C pz
166 0.898595 9 H s 13 -0.888821 1 C pz
Vector 154 Occ=0.000000D+00 E= 4.163803D+00
MO Center= -2.2D-01, 6.8D-01, -9.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.874618 2 C s 68 -3.028338 3 C s
55 2.073268 2 C dxz 54 -1.507534 2 C dxy
166 1.504088 9 H s 82 -1.458838 3 C dxx
72 -1.339880 3 C s 69 1.237221 3 C px
57 -1.212835 2 C dyz 14 1.140743 1 C s
Vector 155 Occ=0.000000D+00 E= 4.187613D+00
MO Center= -6.1D-01, 6.8D-01, -9.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.525212 3 C s 39 -2.834442 2 C s
64 -2.735194 3 C s 82 -2.636046 3 C dxx
166 2.068357 9 H s 57 -2.041501 2 C dyz
14 -1.732073 1 C s 43 1.599654 2 C s
58 1.520400 2 C dzz 126 1.384358 5 H s
Vector 156 Occ=0.000000D+00 E= 4.267848D+00
MO Center= -1.3D+00, 2.7D-01, -3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.383440 2 C s 10 3.235864 1 C s
93 -2.530606 4 Cl s 68 2.025650 3 C s
166 -1.984968 9 H s 82 1.678224 3 C dxx
11 1.560989 1 C px 42 1.443540 2 C pz
57 1.401459 2 C dyz 72 1.361268 3 C s
Vector 157 Occ=0.000000D+00 E= 4.480994D+00
MO Center= -2.9D-01, 5.3D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.733062 2 C s 14 4.626894 1 C s
72 4.526711 3 C s 109 -3.603563 4 Cl s
68 -3.343063 3 C s 39 3.089190 2 C s
93 2.780689 4 Cl s 46 2.520601 2 C pz
156 2.043217 8 H s 45 -1.832787 2 C py
Vector 158 Occ=0.000000D+00 E= 4.585172D+00
MO Center= 6.2D-01, -3.4D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.167638 4 Cl s 92 6.298547 4 Cl s
14 5.900407 1 C s 109 -5.751386 4 Cl s
119 -3.999125 4 Cl dxx 122 -3.888651 4 Cl dyy
124 -3.864188 4 Cl dzz 91 -3.428501 4 Cl s
44 2.988713 2 C px 116 -2.949545 4 Cl dyy
Vector 159 Occ=0.000000D+00 E= 4.773698D+00
MO Center= -5.9D-01, 4.1D-01, -5.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.221834 4 Cl s 14 -2.914638 1 C s
109 -2.639370 4 Cl s 43 2.598341 2 C s
6 -2.502104 1 C s 53 2.483547 2 C dxx
64 -2.317359 3 C s 82 -2.291008 3 C dxx
166 2.298797 9 H s 156 2.250100 8 H s
Vector 160 Occ=0.000000D+00 E= 5.071922D+00
MO Center= 5.2D-01, 8.9D-01, -1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.042341 1 C s 44 3.247372 2 C px
72 -2.258837 3 C s 109 -2.268841 4 Cl s
73 -1.642811 3 C px 65 1.385057 3 C px
167 1.359017 9 H s 93 1.326590 4 Cl s
75 -1.191781 3 C pz 157 -1.095827 8 H s
Vector 161 Occ=0.000000D+00 E= 5.075679D+00
MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.163327 1 C py 136 -0.871837 6 H s
146 0.871773 7 H s 150 0.859715 7 H py
9 0.846157 1 C pz 141 0.798342 6 H pz
19 -0.738141 1 C dxy 21 -0.598235 1 C dyy
23 0.598258 1 C dzz 20 -0.536904 1 C dxz
Vector 162 Occ=0.000000D+00 E= 5.107631D+00
MO Center= -2.3D-02, 7.4D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.666997 2 C s 14 -3.034831 1 C s
44 -2.085278 2 C px 36 2.006099 2 C px
67 -1.979925 3 C pz 39 -1.893841 2 C s
35 1.696656 2 C s 72 -1.539602 3 C s
38 -1.511188 2 C pz 66 1.439640 3 C py
Vector 163 Occ=0.000000D+00 E= 5.215840D+00
MO Center= -1.4D+00, 4.8D-01, -6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.720781 2 C s 14 -1.852647 1 C s
55 -1.842626 2 C dxz 57 1.534792 2 C dyz
82 1.507201 3 C dxx 126 -1.403461 5 H s
9 -1.344875 1 C pz 44 -1.348000 2 C px
54 1.339790 2 C dxy 39 -1.291796 2 C s
Vector 164 Occ=0.000000D+00 E= 8.660686D+00
MO Center= 1.7D-01, 5.4D-01, -7.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.857556 2 C s 39 -5.158646 2 C s
64 -5.065079 3 C s 35 -4.786841 2 C s
72 -3.438987 3 C s 14 -3.331438 1 C s
68 -2.997459 3 C s 47 2.388389 2 C dxx
50 2.376365 2 C dyy 52 2.366744 2 C dzz
Vector 165 Occ=0.000000D+00 E= 8.853060D+00
MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.405234 1 C s 6 6.463046 1 C s
14 3.609756 1 C s 21 -3.108071 1 C dyy
23 -3.104316 1 C dzz 18 -3.068514 1 C dxx
43 -2.903556 2 C s 29 -2.473157 1 C dzz
27 -2.432722 1 C dyy 24 -2.390342 1 C dxx
Vector 166 Occ=0.000000D+00 E= 8.968765D+00
MO Center= 1.4D-01, 5.9D-01, -8.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.428134 2 C s 68 -6.154512 3 C s
64 -4.467281 3 C s 35 4.062536 2 C s
43 -3.208494 2 C s 72 3.047212 3 C s
10 -2.752138 1 C s 79 2.296426 3 C dyy
81 2.296728 3 C dzz 76 2.278278 3 C dxx
Vector 167 Occ=0.000000D+00 E= 1.439377D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.274211 4 Cl s 92 4.877102 4 Cl s
90 -3.143901 4 Cl s 109 -3.088362 4 Cl s
113 -2.629154 4 Cl dxx 116 -2.632380 4 Cl dyy
118 -2.632925 4 Cl dzz 14 2.283940 1 C s
119 -2.087034 4 Cl dxx 122 -2.072610 4 Cl dyy
Vector 168 Occ=0.000000D+00 E= 2.595806D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.789277 4 Cl py 95 2.764663 4 Cl py
99 2.028158 4 Cl pz 96 2.010260 4 Cl pz
101 -1.973028 4 Cl py 102 -1.434642 4 Cl pz
104 1.049688 4 Cl py 105 0.763257 4 Cl pz
107 -0.509277 4 Cl py 108 -0.370309 4 Cl pz
Vector 169 Occ=0.000000D+00 E= 2.624813D+01
MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.996402 3 C s 97 -3.095919 4 Cl px
94 -3.076809 4 Cl px 14 -2.921626 1 C s
43 -2.584618 2 C s 44 -2.378987 2 C px
100 2.240170 4 Cl px 46 1.804674 2 C pz
45 -1.312219 2 C py 103 -1.292697 4 Cl px
Vector 170 Occ=0.000000D+00 E= 2.746771D+01
MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.592262 4 Cl pz 99 2.578895 4 Cl pz
10 2.390542 1 C s 102 -2.068353 4 Cl pz
43 -1.888413 2 C s 95 -1.884897 4 Cl py
98 -1.875177 4 Cl py 105 1.694205 4 Cl pz
94 1.632770 4 Cl px 97 1.624553 4 Cl px
Vector 171 Occ=0.000000D+00 E= 3.478264D+01
MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.365134 2 C s 64 -5.364046 3 C s
39 -4.850006 2 C s 68 -4.767960 3 C s
14 -4.076973 1 C s 60 3.338330 3 C s
35 -3.195111 2 C s 72 -2.819199 3 C s
31 2.724273 2 C s 6 -2.095230 1 C s
Vector 172 Occ=0.000000D+00 E= 3.551816D+01
MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.881737 1 C s 6 5.731408 1 C s
2 -4.398597 1 C s 14 3.018130 1 C s
29 -2.731834 1 C dzz 21 -2.695463 1 C dyy
23 -2.687390 1 C dzz 18 -2.648316 1 C dxx
24 -2.653225 1 C dxx 27 -2.642642 1 C dyy
Vector 173 Occ=0.000000D+00 E= 3.580760D+01
MO Center= 1.3D-01, 5.1D-01, -7.1D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.637609 2 C s 68 -6.812040 3 C s
43 -5.559738 2 C s 72 4.461136 3 C s
35 4.335225 2 C s 31 -3.600478 2 C s
64 -3.127600 3 C s 60 2.833584 3 C s
53 -2.519483 2 C dxx 56 -2.475881 2 C dyy
Vector 174 Occ=0.000000D+00 E= 2.213772D+02
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.979050 4 Cl s 90 -1.766028 4 Cl s
88 -1.555287 4 Cl s 93 1.188015 4 Cl s
92 1.091579 4 Cl s 91 0.776988 4 Cl s
109 -0.712575 4 Cl s 113 -0.622721 4 Cl dxx
116 -0.623294 4 Cl dyy 118 -0.623393 4 Cl dzz
center of mass
--------------
x = 0.11241979 y = -0.08313461 z = 0.11433383
moments of inertia (a.u.)
------------------
314.262508160709 44.819045028919 -61.638752226833
44.819045028919 438.722793937675 144.181183213497
-61.638752226833 144.181183213497 345.270467237505
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.542180 -0.110674 -0.110674 -0.320832
1 0 1 0 0.419702 0.102903 0.102903 0.213897
1 0 0 1 -0.577533 -0.141688 -0.141688 -0.294157
2 2 0 0 -21.706396 -82.597514 -82.597514 143.488633
2 1 1 0 0.145355 10.715861 10.715861 -21.286367
2 1 0 1 -0.197107 -14.735908 -14.735908 29.274708
2 0 2 0 -23.995868 -43.487535 -43.487535 62.979202
2 0 1 1 -1.209290 38.903679 38.903679 -79.016648
2 0 0 2 -23.205296 -68.699926 -68.699926 114.194556
Task times cpu: 3.1s wall: 3.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-189824.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 20 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.37745429200172431
Task times cpu: 1.1s wall: 1.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-189824.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 21 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.23542163423136203
Task times cpu: 0.9s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 62
current total bytes 0 0
maximum total bytes 80120 33202936
maximum total K-bytes 81 33203
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 103.6s wall: 103.6s
SLURM_JOB_ID: 260183
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
260183 eric.bylaska bsc120c 1 602 20.067
# MYMACHINENAME: Eric Bylaska - aqe :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.